# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global

_publ_contact_author_email       CONCHI.LOPEZ@QI.UB.ES

_publ_contact_author_name        'Dr Concepcion Lopez'
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_publ_contact_author_address     
;
Quimica Inorganica
Universitat de Barcelona
Martí i Franques 1-11.
Barcelona
08028
SPAIN
;

_publ_section_title              
;
Easy Access to Diastereomerically Pure Platinacycles
Containing Planar and Central carbon Chirality
;

loop_
_publ_author_name
'Lopez Concepcion'
'Amparo Caubet'
'Merce Font-Bardia'
'Sonia Perez'
'Xavier Solans'

data_chfm18a
_database_code_depnum_ccdc_archive 'CCDC 224295'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C18 H25 Cl Fe N O2 Pt S'
_chemical_formula_weight         605.84
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.1740(10)
_cell_length_b                   9.6780(10)
_cell_length_c                   28.8870(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2005.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1172
_exptl_absorpt_coefficient_mu    7.939
_exptl_absorpt_correction_type   'phi scan'
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.67

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'MAR3200 Image-plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6830
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         31.58
_reflns_number_total             6248
_reflns_number_observed          1454
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(33)
_refine_ls_number_reflns         6248
_refine_ls_number_parameters     225
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_obs          0.0371
_refine_ls_wR_factor_all         0.0876
_refine_ls_wR_factor_obs         0.0868
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.097
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000

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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt Pt 0.29030(10) 0.90288(3) 0.158732(9) 0.0317(3) Uani 1 d . .
Fe Fe 0.2452(4) 1.01058(14) 0.04013(4) 0.0309(9) Uani 1 d . .
S S 0.4326(8) 1.0852(3) 0.18568(7) 0.044(2) Uani 1 d . .
Cl Cl 0.1509(8) 0.8482(3) 0.23122(8) 0.054(2) Uani 1 d . .
O1 O 0.4469(28) 1.2121(12) 0.1576(3) 0.077(6) Uani 1 d . .
O2 O 0.2692(22) 0.4374(10) 0.1206(3) 0.056(5) Uani 1 d . .
N N 0.1733(22) 0.7301(8) 0.1265(2) 0.037(5) Uani 1 d . .
C1 C -0.0005(41) 1.0324(19) -0.0049(5) 0.079(10) Uani 1 d . .
H1 H -0.0441(41) 0.9819(19) -0.0301(5) 0.095 Uiso 1 calc R .
C2 C 0.1549(36) 1.1464(15) -0.0063(5) 0.052(7) Uani 1 d . .
H2 H 0.2333(36) 1.1709(15) -0.0306(5) 0.063 Uiso 1 calc R .
C3 C 0.1436(36) 1.2082(16) 0.0435(4) 0.059(7) Uani 1 d . .
H3 H 0.1976(36) 1.2892(16) 0.0545(4) 0.070 Uiso 1 calc R .
C4 C 0.0319(32) 1.1123(19) 0.0681(5) 0.057(7) Uani 1 d . .
H4 H 0.0187(32) 1.1098(19) 0.1001(5) 0.068 Uiso 1 calc R .
C5 C -0.0564(42) 1.0210(20) 0.0368(6) 0.073(9) Uani 1 d . .
H5 H -0.1473(42) 0.9582(20) 0.0459(6) 0.087 Uiso 1 calc R .
C6 C 0.4027(29) 0.9315(12) 0.0954(3) 0.036(2) Uani 1 d U .
C7 C 0.5090(28) 1.0199(12) 0.0686(3) 0.037(2) Uani 1 d U .
H7 H 0.5700(28) 1.0979(12) 0.0798(3) 0.044 Uiso 1 calc R .
C8 C 0.5123(27) 0.9759(12) 0.0222(3) 0.037(2) Uani 1 d U .
H8 H 0.5718(27) 1.0211(12) -0.0021(3) 0.044 Uiso 1 calc R .
C9 C 0.4108(29) 0.8524(11) 0.0186(3) 0.036(2) Uani 1 d U .
H9 H 0.3929(29) 0.7994(11) -0.0079(3) 0.043 Uiso 1 calc R .
C10 C 0.3405(30) 0.8246(11) 0.0637(3) 0.036(2) Uani 1 d U .
C11 C 0.2177(23) 0.7216(9) 0.0827(2) 0.027(5) Uani 1 d . .
H11 H 0.1711(23) 0.6508(9) 0.0642(2) 0.033 Uiso 1 calc R .
C12 C 0.0682(25) 0.6209(9) 0.1498(2) 0.023(5) Uani 1 d . .
H12 H 0.0202(25) 0.6590(9) 0.1789(2) 0.028 Uiso 1 calc R .
C13 C 0.2102(32) 0.5051(11) 0.1622(3) 0.046(6) Uani 1 d . .
H13 H 0.3170(32) 0.5448(11) 0.1778(3) 0.055 Uiso 1 calc R .
H13A H 0.1524(32) 0.4387(11) 0.1828(3) 0.055 Uiso 1 calc R .
C14 C -0.1005(29) 0.5689(11) 0.1213(3) 0.040(6) Uani 1 d . .
H14 H -0.0581(29) 0.5452(11) 0.0900(3) 0.048 Uiso 1 calc R .
C15 C -0.1986(30) 0.4491(12) 0.1412(3) 0.045(6) Uani 1 d . .
H15 H -0.3007(30) 0.4238(12) 0.1214(3) 0.054 Uiso 1 calc R .
H15A H -0.2453(30) 0.4728(12) 0.1713(3) 0.054 Uiso 1 calc R .
H15B H -0.1138(30) 0.3728(12) 0.1438(3) 0.054 Uiso 1 calc R .
C16 C -0.2488(30) 0.6907(16) 0.1178(5) 0.066(8) Uani 1 d . .
H16 H -0.1903(30) 0.7712(16) 0.1050(5) 0.079 Uiso 1 calc R .
H16A H -0.2953(30) 0.7118(16) 0.1482(5) 0.079 Uiso 1 calc R .
H16B H -0.3502(30) 0.6626(16) 0.0983(5) 0.079 Uiso 1 calc R .
C17 C 0.6792(31) 1.0386(14) 0.1968(4) 0.126(12) Uani 1 d . .
H17 H 0.7366(31) 1.0094(14) 0.1684(4) 0.152 Uiso 1 calc R .
H17A H 0.6844(31) 0.9647(14) 0.2189(4) 0.152 Uiso 1 calc R .
H17B H 0.7443(31) 1.1175(14) 0.2088(4) 0.152 Uiso 1 calc R .
C18 C 0.3697(31) 1.1320(14) 0.2420(4) 0.091(10) Uani 1 d R .
H18 H 0.2413(31) 1.1599(14) 0.2424(4) 0.110 Uiso 1 calc R .
H18A H 0.4466(31) 1.2073(14) 0.2522(4) 0.110 Uiso 1 calc R .
H18B H 0.3866(31) 1.0544(14) 0.2623(4) 0.110 Uiso 1 calc R .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.0383(7) 0.0283(2) 0.02850(15) 0.00052(8) -0.0023(2) 0.0005(2)
Fe 0.031(3) 0.0311(7) 0.0309(5) 0.0029(3) -0.0003(8) 0.0009(9)
S 0.062(5) 0.0340(13) 0.0370(9) -0.0015(7) -0.0037(15) -0.001(2)
Cl 0.077(5) 0.0494(14) 0.0370(9) -0.0014(7) 0.001(2) -0.006(2)
O1 0.104(19) 0.055(7) 0.072(5) 0.015(4) -0.009(8) -0.007(8)
O2 0.063(15) 0.045(5) 0.061(4) 0.004(3) 0.006(6) 0.003(7)
N 0.063(15) 0.024(4) 0.025(2) -0.001(2) -0.001(4) -0.001(5)
C1 0.095(33) 0.074(12) 0.068(8) 0.004(6) -0.002(13) 0.002(14)
C2 0.032(23) 0.056(8) 0.070(7) 0.016(5) 0.008(10) -0.016(10)
C3 0.055(24) 0.056(8) 0.065(6) 0.003(5) -0.010(10) 0.009(11)
C4 0.035(22) 0.074(10) 0.062(6) -0.010(6) 0.021(9) -0.006(12)
C5 0.065(28) 0.065(12) 0.088(10) 0.013(7) -0.004(13) 0.018(14)
C6 0.031(7) 0.040(3) 0.038(2) 0.0020(15) 0.000(3) 0.003(3)
C7 0.031(7) 0.040(3) 0.039(2) 0.0018(15) 0.000(3) 0.003(3)
C8 0.031(7) 0.040(3) 0.039(2) 0.0021(15) 0.000(3) 0.003(3)
C9 0.031(7) 0.040(3) 0.038(2) 0.0020(15) 0.000(3) 0.003(3)
C10 0.031(7) 0.039(3) 0.037(2) 0.0022(15) 0.000(3) 0.003(3)
C11 0.019(16) 0.032(4) 0.031(3) 0.004(2) -0.012(5) -0.007(6)
C12 0.016(15) 0.022(4) 0.031(3) 0.004(2) 0.000(5) 0.004(5)
C13 0.062(20) 0.035(6) 0.041(4) 0.008(3) 0.010(8) 0.005(7)
C14 0.050(19) 0.036(5) 0.034(3) 0.002(3) -0.007(6) -0.009(7)
C15 0.047(20) 0.044(5) 0.044(4) 0.002(3) 0.008(8) -0.004(8)
C16 0.070(24) 0.063(9) 0.065(7) 0.012(5) 0.001(10) -0.007(13)
C17 0.132(37) 0.066(15) 0.181(24) -0.021(13) -0.006(27) -0.016(20)
C18 0.145(30) 0.067(10) 0.062(7) -0.024(6) 0.020(12) -0.033(14)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Pt C6 2.018(11) . ?
Pt N 2.090(9) . ?
Pt S 2.182(3) . ?
Pt Cl 2.380(3) . ?
Fe C2 1.988(15) . ?
Fe C4 1.99(2) . ?
Fe C8 2.01(2) . ?
Fe C9 2.04(2) . ?
Fe C10 2.043(11) . ?
Fe C3 2.05(2) . ?
Fe C7 2.07(2) . ?
Fe C6 2.100(14) . ?
Fe C5 2.17(3) . ?
Fe C1 2.20(3) . ?
S O1 1.476(10) . ?
S C18 1.748(12) . ?
S C17 1.85(2) . ?
O2 C13 1.431(14) . ?
N C11 1.308(11) . ?
N C12 1.46(2) . ?
C1 C5 1.28(3) . ?
C1 C2 1.57(3) . ?
C1 H1 0.93 . ?
C2 C3 1.56(2) . ?
C2 H2 0.93 . ?
C3 C4 1.42(3) . ?
C3 H3 0.93 . ?
C4 C5 1.41(3) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.38(2) . ?
C6 C10 1.45(2) . ?
C7 C8 1.408(13) . ?
C7 H7 0.93 . ?
C8 C9 1.40(2) . ?
C8 H8 0.93 . ?
C9 C10 1.42(2) . ?
C9 H9 0.93 . ?
C10 C11 1.44(2) . ?
C11 H11 0.93 . ?
C12 C14 1.55(2) . ?
C12 C13 1.56(2) . ?
C12 H12 0.98 . ?
C13 H13 0.97 . ?
C13 H13A 0.97 . ?
C14 C15 1.47(2) . ?
C14 C16 1.59(2) . ?
C14 H14 0.98 . ?
C15 H15 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C16 H16 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C17 H17 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C18 H18 0.96 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?

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
C6 Pt N 82.3(5) . . ?
C6 Pt S 91.5(4) . . ?
N Pt S 173.6(3) . . ?
C6 Pt Cl 174.8(3) . . ?
N Pt Cl 92.6(3) . . ?
S Pt Cl 93.57(11) . . ?
C2 Fe C4 72.3(8) . . ?
C2 Fe C8 104.3(8) . . ?
C4 Fe C8 156.7(7) . . ?
C2 Fe C9 118.8(6) . . ?
C4 Fe C9 160.8(7) . . ?
C8 Fe C9 40.6(6) . . ?
C2 Fe C10 156.6(5) . . ?
C4 Fe C10 123.9(7) . . ?
C8 Fe C10 67.7(6) . . ?
C9 Fe C10 40.9(5) . . ?
C2 Fe C3 45.5(6) . . ?
C4 Fe C3 41.0(8) . . ?
C8 Fe C3 120.4(8) . . ?
C9 Fe C3 157.6(7) . . ?
C10 Fe C3 157.8(4) . . ?
C2 Fe C7 122.6(7) . . ?
C4 Fe C7 121.4(7) . . ?
C8 Fe C7 40.4(5) . . ?
C9 Fe C7 67.7(6) . . ?
C10 Fe C7 66.4(6) . . ?
C3 Fe C7 105.4(7) . . ?
C2 Fe C6 158.4(7) . . ?
C4 Fe C6 106.6(7) . . ?
C8 Fe C6 67.9(6) . . ?
C9 Fe C6 69.2(5) . . ?
C10 Fe C6 41.0(5) . . ?
C3 Fe C6 119.7(5) . . ?
C7 Fe C6 38.8(5) . . ?
C2 Fe C5 67.3(9) . . ?
C4 Fe C5 39.4(7) . . ?
C8 Fe C5 161.1(6) . . ?
C9 Fe C5 127.1(8) . . ?
C10 Fe C5 112.9(8) . . ?
C3 Fe C5 66.6(9) . . ?
C7 Fe C5 158.4(6) . . ?
C6 Fe C5 126.0(6) . . ?
C2 Fe C1 43.6(8) . . ?
C4 Fe C1 64.9(8) . . ?
C8 Fe C1 128.7(7) . . ?
C9 Fe C1 111.0(7) . . ?
C10 Fe C1 123.3(7) . . ?
C3 Fe C1 69.7(8) . . ?
C7 Fe C1 164.8(6) . . ?
C6 Fe C1 156.2(7) . . ?
C5 Fe C1 33.9(7) . . ?
O1 S C18 108.3(7) . . ?
O1 S C17 103.4(9) . . ?
C18 S C17 98.5(8) . . ?
O1 S Pt 120.7(5) . . ?
C18 S Pt 114.9(6) . . ?
C17 S Pt 108.1(4) . . ?
C11 N C12 121.7(8) . . ?
C11 N Pt 112.5(9) . . ?
C12 N Pt 125.5(5) . . ?
C5 C1 C2 108.0(19) . . ?
C5 C1 Fe 71.6(16) . . ?
C2 C1 Fe 60.9(10) . . ?
C5 C1 H1 126.0(16) . . ?
C2 C1 H1 126.0(8) . . ?
Fe C1 H1 132.9(5) . . ?
C3 C2 C1 102.0(14) . . ?
C3 C2 Fe 69.3(8) . . ?
C1 C2 Fe 75.4(9) . . ?
C3 C2 H2 129.0(11) . . ?
C1 C2 H2 129.0(8) . . ?
Fe C2 H2 118.7(7) . . ?
C4 C3 C2 103.9(15) . . ?
C4 C3 Fe 67.3(11) . . ?
C2 C3 Fe 65.2(8) . . ?
C4 C3 H3 128.0(8) . . ?
C2 C3 H3 128.0(10) . . ?
Fe C3 H3 130.8(7) . . ?
C5 C4 C3 110.1(14) . . ?
C5 C4 Fe 77.1(14) . . ?
C3 C4 Fe 71.7(11) . . ?
C5 C4 H4 125.0(11) . . ?
C3 C4 H4 125.0(9) . . ?
Fe C4 H4 117.9(5) . . ?
C1 C5 C4 114.2(24) . . ?
C1 C5 Fe 74.5(19) . . ?
C4 C5 Fe 63.5(14) . . ?
C1 C5 H5 122.9(16) . . ?
C4 C5 H5 122.9(12) . . ?
Fe C5 H5 131.1(5) . . ?
C7 C6 C10 105.0(9) . . ?
C7 C6 Pt 144.3(9) . . ?
C10 C6 Pt 110.5(10) . . ?
C7 C6 Fe 69.3(8) . . ?
C10 C6 Fe 67.4(7) . . ?
Pt C6 Fe 121.6(10) . . ?
C6 C7 C8 110.8(12) . . ?
C6 C7 Fe 72.0(11) . . ?
C8 C7 Fe 67.8(10) . . ?
C6 C7 H7 124.6(6) . . ?
C8 C7 H7 124.6(9) . . ?
Fe C7 H7 127.2(3) . . ?
C9 C8 C7 108.6(11) . . ?
C9 C8 Fe 70.6(11) . . ?
C7 C8 Fe 71.8(11) . . ?
C9 C8 H8 125.7(6) . . ?
C7 C8 H8 125.7(9) . . ?
Fe C8 H8 123.6(3) . . ?
C8 C9 C10 106.1(9) . . ?
C8 C9 Fe 68.9(8) . . ?
C10 C9 Fe 69.8(8) . . ?
C8 C9 H9 127.0(6) . . ?
C10 C9 H9 127.0(7) . . ?
Fe C9 H9 125.9(4) . . ?
C9 C10 C11 134.1(11) . . ?
C9 C10 C6 109.5(12) . . ?
C11 C10 C6 116.3(9) . . ?
C9 C10 Fe 69.3(7) . . ?
C11 C10 Fe 122.2(14) . . ?
C6 C10 Fe 71.6(7) . . ?
N C11 C10 118.3(9) . . ?
N C11 H11 120.9(7) . . ?
C10 C11 H11 120.9(5) . . ?
N C12 C14 113.2(8) . . ?
N C12 C13 106.8(14) . . ?
C14 C12 C13 113.5(10) . . ?
N C12 H12 107.7(4) . . ?
C14 C12 H12 107.7(7) . . ?
C13 C12 H12 107.7(5) . . ?
O2 C13 C12 109.3(9) . . ?
O2 C13 H13 109.8(11) . . ?
C12 C13 H13 109.8(8) . . ?
O2 C13 H13A 109.8(7) . . ?
C12 C13 H13A 109.8(8) . . ?
H13 C13 H13A 108.3 . . ?
C15 C14 C12 114.9(10) . . ?
C15 C14 C16 106.7(15) . . ?
C12 C14 C16 108.3(9) . . ?
C15 C14 H14 108.9(6) . . ?
C12 C14 H14 108.9(7) . . ?
C16 C14 H14 108.9(6) . . ?
C14 C15 H15 109.5(9) . . ?
C14 C15 H15A 109.5(6) . . ?
H15 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5(11) . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C16 H16 109.5(8) . . ?
C14 C16 H16A 109.5(6) . . ?
H16 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5(8) . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S C17 H17 109.5(3) . . ?
S C17 H17A 109.5(4) . . ?
H17 C17 H17A 109.5 . . ?
S C17 H17B 109.5(4) . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S C18 H18 109.5(7) . . ?
S C18 H18A 109.5(6) . . ?
H18 C18 H18A 109.5 . . ?
S C18 H18B 109.5(5) . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.151