# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
# This CIF is provided on the understanding that it is used for bona
# fide research purposes only. It may contain copyright material
# of the CCDC or of third parties, and may not be copied or further
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# from this site to visualise CIF-encoded structures and
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data_compound_3
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic
;
;
_chemical_name_common ?
_chemical_formula_moiety 'C22 H21 N3 O2 Pt'
_chemical_formula_sum 'C22 H21 N3 O2 Pt'
_chemical_formula_weight 554.51
_chemical_compound_source 'see text'
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'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#===============================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 25.953(5)
_cell_length_b 11.773(2)
_cell_length_c 14.429(3)
_cell_angle_alpha 90
_cell_angle_beta 103.65(3)
_cell_angle_gamma 90
_cell_volume 4284.2(15)
_cell_formula_units_Z 8
_cell_measurement_temperature 198
_cell_measurement_reflns_used 971
_cell_measurement_theta_min 4.09
_cell_measurement_theta_max 27.02
_cell_special_details
;
;
_exptl_crystal_description fragment
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.390
_exptl_crystal_size_mid 0.390
_exptl_crystal_size_min 0.340
_exptl_crystal_size_rad ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.719
_exptl_crystal_density_method 'Not Measured'
_exptl_crystal_F_000 2144
_exptl_absorpt_coefficient_mu 6.571
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_absorpt_correction_T_min 0.186
_exptl_absorpt_correction_T_max 0.212
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details
;
Diffractometer operator A. Tronnier
;
_diffrn_ambient_temperature 198
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type 'Bruker KappaCCD'
_diffrn_measurement_method 'phi- and omega-rotation'
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 9
# number of measured reflections (redundant set)
_diffrn_reflns_number 84091
_diffrn_reflns_av_R_equivalents 0.0322
_diffrn_reflns_av_unetI/netI 0.0110
_diffrn_reflns_limit_h_min -31
_diffrn_reflns_limit_h_max 31
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_theta_min 4.83
_diffrn_reflns_theta_max 25.40
_diffrn_reflns_theta_full 25.40
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_reduction_process
;
;
# number of unique reflections
_reflns_number_total 3917
# number of observed reflections (> n sig(I))
_reflns_number_gt 3478
_reflns_threshold_expression I>2\s(I)
_audit_creation_method 'PLATON
option'
_computing_data_collection 'Collect (Nonius BV, 1999)'
_computing_cell_refinement 'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction 'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics
'PLATON (Spek, 2011), ORTEP (Farrugia, L. J. 1997), MERCURY (van de Streek, J. 2006)'
_computing_publication_material 'PLATON (Spek, 2011)'
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details
;
Refinement on F^2^ for ALL reflections except those
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
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+31.1323P] 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 constr
_refine_ls_extinction_method none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack .
_refine_ls_number_reflns 3917
_refine_ls_number_parameters 245
_refine_ls_number_restraints 0
_refine_ls_number_constraints ?
_refine_ls_R_factor_all 0.0257
_refine_ls_R_factor_gt 0.0207
_refine_ls_wR_factor_ref 0.0567
_refine_ls_wR_factor_gt 0.0539
_refine_ls_goodness_of_fit_ref 1.139
_refine_ls_restrained_S_all 1.139
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.881
_refine_diff_density_min -1.004
_refine_diff_density_rms 0.117
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt Uani 0.26445(1) 0.14399(1) 0.43779(1) 1.000 0.0192(1) d . . .
O1 O Uani 0.30075(12) 0.0343(3) 0.5474(2) 1.000 0.0312(10) d . . .
O2 O Uani 0.19357(12) 0.0615(3) 0.4297(2) 1.000 0.0284(9) d . . .
N1 N Uani 0.31811(13) 0.3124(3) 0.3569(2) 1.000 0.0216(10) d . . .
N2 N Uani 0.37824(13) 0.2352(3) 0.4699(2) 1.000 0.0245(10) d . . .
N3 N Uani 0.06744(17) 0.2865(4) 0.0918(3) 1.000 0.0485(16) d . . .
C1 C Uani 0.32597(16) 0.2320(4) 0.4270(3) 1.000 0.0220(12) d . . .
C2 C Uani 0.40394(17) 0.3159(4) 0.4256(3) 1.000 0.0252(12) d . . .
C3 C Uani 0.36553(16) 0.3665(4) 0.3538(3) 1.000 0.0235(12) d . . .
C4 C Uani 0.37829(18) 0.4522(4) 0.2973(3) 1.000 0.0334(16) d . . .
C5 C Uani 0.4312(2) 0.4846(5) 0.3150(4) 1.000 0.0418(17) d . . .
C6 C Uani 0.46920(18) 0.4339(5) 0.3854(4) 1.000 0.0398(16) d . . .
C7 C Uani 0.45711(18) 0.3477(4) 0.4417(3) 1.000 0.0325(14) d . . .
C8 C Uani 0.26527(16) 0.3186(4) 0.2991(3) 1.000 0.0231(12) d . . .
C9 C Uani 0.23180(16) 0.2402(3) 0.3280(3) 1.000 0.0214(12) d . . .
C10 C Uani 0.18015(16) 0.2360(4) 0.2745(3) 1.000 0.0239(12) d . . .
C11 C Uani 0.16302(17) 0.3070(4) 0.1951(3) 1.000 0.0274(9) d . . .
C12 C Uani 0.19702(17) 0.3855(4) 0.1691(3) 1.000 0.0274(9) d . . .
C13 C Uani 0.24900(18) 0.3934(4) 0.2228(3) 1.000 0.0321(14) d . . .
C14 C Uani 0.10930(18) 0.2967(4) 0.1374(3) 1.000 0.0315(14) d . . .
C15 C Uani 0.4036(2) 0.1636(5) 0.5531(4) 1.000 0.0481(12) d . . .
C16 C Uani 0.4361(2) 0.2334(6) 0.6345(3) 1.000 0.049(2) d . . .
C17 C Uani 0.4354(2) 0.0699(5) 0.5204(4) 1.000 0.0481(12) d . . .
C18 C Uani 0.3143(2) -0.1173(5) 0.6549(5) 1.000 0.058(2) d . . .
C19 C Uani 0.27886(19) -0.0477(4) 0.5793(4) 1.000 0.0353(17) d . . .
C20 C Uani 0.2256(2) -0.0760(4) 0.5515(4) 1.000 0.0375(16) d . . .
C21 C Uani 0.18646(18) -0.0237(4) 0.4810(3) 1.000 0.0289(12) d . . .
C22 C Uani 0.1306(2) -0.0689(5) 0.4583(4) 1.000 0.0413(17) d . . .
H4A H Uiso 0.35200 0.48720 0.24860 1.000 0.0400 c R . .
H5A H Uiso 0.44130 0.54320 0.27760 1.000 0.0500 c R . .
H6A H Uiso 0.50490 0.45900 0.39570 1.000 0.0480 c R . .
H7A H Uiso 0.48380 0.31180 0.48920 1.000 0.0390 c R . .
H10A H Uiso 0.15590 0.18430 0.29170 1.000 0.0290 c R . .
H12A H Uiso 0.18490 0.43330 0.11530 1.000 0.0330 c R . .
H13A H Uiso 0.27270 0.44810 0.20790 1.000 0.0390 c R . .
H15A H Uiso 0.37450 0.12650 0.57690 1.000 0.0580 c R . .
H16A H Uiso 0.41680 0.30320 0.64180 1.000 0.0730 c R . .
H16B H Uiso 0.47020 0.25300 0.62050 1.000 0.0730 c R . .
H16C H Uiso 0.44230 0.18930 0.69360 1.000 0.0730 c R . .
H17A H Uiso 0.41260 0.02850 0.46720 1.000 0.0720 c R . .
H17B H Uiso 0.44860 0.01730 0.57340 1.000 0.0720 c R . .
H17C H Uiso 0.46530 0.10320 0.49960 1.000 0.0720 c R . .
H18A H Uiso 0.35120 -0.10760 0.65070 1.000 0.0870 c R . .
H18B H Uiso 0.30440 -0.19760 0.64580 1.000 0.0870 c R . .
H18C H Uiso 0.31060 -0.09240 0.71780 1.000 0.0870 c R . .
H20A H Uiso 0.21430 -0.13790 0.58410 1.000 0.0450 c R . .
H22A H Uiso 0.10560 -0.00520 0.44760 1.000 0.0620 c R . .
H22B H Uiso 0.12520 -0.11480 0.51190 1.000 0.0620 c R . .
H22C H Uiso 0.12470 -0.11600 0.40080 1.000 0.0620 c 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
Pt1 0.0200(1) 0.0179(1) 0.0208(1) 0.0006(1) 0.0071(1) 0.0000(1)
O1 0.0309(17) 0.0300(18) 0.0331(17) 0.0099(14) 0.0081(14) 0.0023(14)
O2 0.0291(16) 0.0277(16) 0.0299(16) 0.0014(13) 0.0101(13) -0.0055(13)
N2 0.0205(17) 0.0268(19) 0.0259(18) 0.0020(15) 0.0047(14) 0.0003(15)
N1 0.0175(17) 0.0220(17) 0.0241(18) 0.0042(14) 0.0023(14) -0.0005(14)
N3 0.030(2) 0.054(3) 0.053(3) 0.002(2) -0.007(2) -0.002(2)
C1 0.023(2) 0.021(2) 0.022(2) -0.0022(17) 0.0056(16) 0.0035(17)
C2 0.026(2) 0.024(2) 0.026(2) -0.0020(18) 0.0069(18) -0.0022(18)
C3 0.020(2) 0.026(2) 0.025(2) -0.0030(17) 0.0062(16) -0.0035(17)
C4 0.026(2) 0.035(3) 0.037(3) 0.010(2) 0.0029(19) -0.006(2)
C5 0.035(3) 0.043(3) 0.048(3) 0.014(2) 0.011(2) -0.011(2)
C6 0.020(2) 0.050(3) 0.047(3) 0.006(2) 0.003(2) -0.012(2)
C7 0.021(2) 0.040(3) 0.034(2) 0.001(2) 0.0014(19) -0.003(2)
C8 0.020(2) 0.024(2) 0.025(2) -0.0002(17) 0.0049(17) 0.0017(17)
C9 0.022(2) 0.019(2) 0.024(2) -0.0038(16) 0.0071(16) 0.0011(16)
C10 0.023(2) 0.021(2) 0.028(2) -0.0030(17) 0.0067(17) 0.0001(17)
C11 0.0233(15) 0.0241(16) 0.0329(17) 0.0014(13) 0.0030(13) 0.0005(12)
C12 0.0233(15) 0.0241(16) 0.0329(17) 0.0014(13) 0.0030(13) 0.0005(12)
C13 0.028(2) 0.031(2) 0.038(3) 0.009(2) 0.009(2) -0.004(2)
C14 0.027(2) 0.034(3) 0.033(2) 0.001(2) 0.006(2) 0.001(2)
C15 0.043(2) 0.038(2) 0.057(2) 0.0156(19) -0.0010(18) 0.0076(17)
C16 0.030(3) 0.088(5) 0.026(2) 0.004(3) 0.002(2) -0.003(3)
C17 0.043(2) 0.038(2) 0.057(2) 0.0156(19) -0.0010(18) 0.0076(17)
C18 0.048(3) 0.058(4) 0.064(4) 0.042(3) 0.006(3) 0.005(3)
C19 0.032(3) 0.036(3) 0.040(3) 0.013(2) 0.013(2) 0.001(2)
C20 0.047(3) 0.027(2) 0.045(3) 0.012(2) 0.024(2) 0.000(2)
C21 0.032(2) 0.029(2) 0.029(2) -0.0032(19) 0.0138(19) -0.0069(19)
C22 0.038(3) 0.038(3) 0.051(3) 0.002(2) 0.017(2) -0.011(2)
#===============================================================================
# 10. MOLECULAR GEOMETRY
_geom_special_details
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.086(3) . . yes
Pt1 O2 2.059(3) . . yes
Pt1 C1 1.940(4) . . yes
Pt1 C9 1.969(4) . . yes
O1 C19 1.261(6) . . yes
O2 C21 1.286(6) . . yes
N2 C1 1.352(5) . . yes
N2 C2 1.399(6) . . yes
N2 C15 1.487(6) . . yes
N1 C1 1.365(5) . . yes
N1 C3 1.396(6) . . yes
N1 C8 1.429(5) . . yes
N3 C14 1.136(6) . . yes
C2 C3 1.391(6) . . no
C2 C7 1.395(7) . . no
C3 C4 1.386(6) . . no
C4 C5 1.390(7) . . no
C5 C6 1.374(8) . . no
C6 C7 1.382(7) . . no
C8 C9 1.397(6) . . no
C8 C13 1.395(6) . . no
C9 C10 1.381(6) . . no
C10 C11 1.403(6) . . no
C11 C12 1.389(6) . . no
C11 C14 1.450(6) . . no
C12 C13 1.391(6) . . no
C15 C16 1.516(8) . . no
C15 C17 1.518(8) . . no
C18 C19 1.495(8) . . no
C19 C20 1.386(7) . . no
C20 C21 1.399(7) . . no
C21 C22 1.506(7) . . no
C4 H4A 0.9500 . . no
C5 H5A 0.9500 . . no
C6 H6A 0.9500 . . no
C7 H7A 0.9500 . . no
C10 H10A 0.9500 . . no
C12 H12A 0.9500 . . no
C13 H13A 0.9500 . . no
C15 H15A 1.0000 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C20 H20A 0.9500 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O2 89.35(13) . . . yes
O1 Pt1 C1 99.12(16) . . . yes
O1 Pt1 C9 175.96(15) . . . yes
O2 Pt1 C1 171.29(15) . . . yes
O2 Pt1 C9 90.95(15) . . . yes
C1 Pt1 C9 80.46(18) . . . yes
Pt1 O1 C19 126.1(3) . . . yes
Pt1 O2 C21 125.7(3) . . . yes
C1 N2 C2 110.2(3) . . . yes
C1 N2 C15 124.0(4) . . . yes
C2 N2 C15 125.9(4) . . . yes
C1 N1 C3 111.2(3) . . . yes
C1 N1 C8 115.0(4) . . . yes
C3 N1 C8 133.6(3) . . . yes
Pt1 C1 N2 137.2(3) . . . yes
Pt1 C1 N1 116.6(3) . . . yes
N2 C1 N1 106.2(4) . . . yes
N2 C2 C3 107.2(4) . . . yes
N2 C2 C7 131.7(4) . . . yes
C3 C2 C7 121.1(4) . . . no
N1 C3 C2 105.3(4) . . . yes
N1 C3 C4 133.3(4) . . . yes
C2 C3 C4 121.4(4) . . . no
C3 C4 C5 117.1(4) . . . no
C4 C5 C6 121.5(5) . . . no
C5 C6 C7 122.1(5) . . . no
C2 C7 C6 116.9(4) . . . no
N1 C8 C9 111.8(4) . . . yes
N1 C8 C13 124.3(4) . . . yes
C9 C8 C13 124.0(4) . . . no
Pt1 C9 C8 116.1(3) . . . yes
Pt1 C9 C10 127.3(3) . . . yes
C8 C9 C10 116.5(4) . . . no
C9 C10 C11 120.9(4) . . . no
C10 C11 C12 121.2(4) . . . no
C10 C11 C14 119.7(4) . . . no
C12 C11 C14 119.1(4) . . . no
C11 C12 C13 119.2(4) . . . no
C8 C13 C12 118.1(4) . . . no
N3 C14 C11 178.7(5) . . . yes
N2 C15 C16 112.2(5) . . . yes
N2 C15 C17 109.3(4) . . . yes
C16 C15 C17 113.0(5) . . . no
O1 C19 C18 115.7(4) . . . yes
O1 C19 C20 125.7(5) . . . yes
C18 C19 C20 118.7(5) . . . no
C19 C20 C21 127.4(5) . . . no
O2 C21 C20 125.7(4) . . . yes
O2 C21 C22 114.3(4) . . . yes
C20 C21 C22 119.9(4) . . . no
C3 C4 H4A 121.00 . . . no
C5 C4 H4A 122.00 . . . no
C4 C5 H5A 119.00 . . . no
C6 C5 H5A 119.00 . . . no
C5 C6 H6A 119.00 . . . no
C7 C6 H6A 119.00 . . . no
C2 C7 H7A 122.00 . . . no
C6 C7 H7A 121.00 . . . no
C9 C10 H10A 120.00 . . . no
C11 C10 H10A 120.00 . . . no
C11 C12 H12A 120.00 . . . no
C13 C12 H12A 120.00 . . . no
C8 C13 H13A 121.00 . . . no
C12 C13 H13A 121.00 . . . no
N2 C15 H15A 107.00 . . . no
C16 C15 H15A 107.00 . . . no
C17 C15 H15A 107.00 . . . no
C15 C16 H16A 109.00 . . . no
C15 C16 H16B 109.00 . . . no
C15 C16 H16C 110.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 110.00 . . . no
H16B C16 H16C 109.00 . . . no
C15 C17 H17A 109.00 . . . no
C15 C17 H17B 109.00 . . . no
C15 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 110.00 . . . no
H17B C17 H17C 110.00 . . . no
C19 C18 H18A 109.00 . . . no
C19 C18 H18B 110.00 . . . no
C19 C18 H18C 110.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C19 C20 H20A 116.00 . . . no
C21 C20 H20A 116.00 . . . no
C21 C22 H22A 109.00 . . . no
C21 C22 H22B 109.00 . . . no
C21 C22 H22C 110.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 110.00 . . . no
H22B C22 H22C 109.00 . . . no
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
O2 Pt1 O1 C19 2.9(4) . . . . no
C1 Pt1 O1 C19 -175.0(4) . . . . no
O1 Pt1 O2 C21 -0.8(4) . . . . no
C9 Pt1 O2 C21 175.2(4) . . . . no
O1 Pt1 C1 N2 -0.5(5) . . . . no
O1 Pt1 C1 N1 177.1(3) . . . . no
C9 Pt1 C1 N2 -176.4(5) . . . . no
C9 Pt1 C1 N1 1.2(3) . . . . no
O2 Pt1 C9 C8 -179.3(3) . . . . no
O2 Pt1 C9 C10 -1.8(4) . . . . no
C1 Pt1 C9 C8 -0.8(3) . . . . no
C1 Pt1 C9 C10 176.8(4) . . . . no
Pt1 O1 C19 C18 177.0(4) . . . . no
Pt1 O1 C19 C20 -4.3(7) . . . . no
Pt1 O2 C21 C20 -0.1(7) . . . . no
Pt1 O2 C21 C22 -178.7(3) . . . . no
C2 N2 C1 Pt1 176.4(4) . . . . no
C2 N2 C1 N1 -1.4(5) . . . . no
C15 N2 C1 Pt1 -4.5(7) . . . . no
C15 N2 C1 N1 177.7(4) . . . . no
C1 N2 C2 C3 1.5(5) . . . . no
C1 N2 C2 C7 -177.8(5) . . . . no
C15 N2 C2 C3 -177.6(4) . . . . no
C15 N2 C2 C7 3.1(8) . . . . no
C1 N2 C15 C16 -128.1(5) . . . . no
C1 N2 C15 C17 105.8(5) . . . . no
C2 N2 C15 C16 50.9(6) . . . . no
C2 N2 C15 C17 -75.2(6) . . . . no
C3 N1 C1 Pt1 -177.5(3) . . . . no
C3 N1 C1 N2 0.8(5) . . . . no
C8 N1 C1 Pt1 -1.5(5) . . . . no
C8 N1 C1 N2 176.8(3) . . . . no
C1 N1 C3 C2 0.1(5) . . . . no
C1 N1 C3 C4 -179.7(5) . . . . no
C8 N1 C3 C2 -174.9(4) . . . . no
C8 N1 C3 C4 5.3(8) . . . . no
C1 N1 C8 C9 0.8(5) . . . . no
C1 N1 C8 C13 -178.9(4) . . . . no
C3 N1 C8 C9 175.7(4) . . . . no
C3 N1 C8 C13 -4.0(7) . . . . no
N2 C2 C3 N1 -1.0(5) . . . . no
N2 C2 C3 C4 178.9(4) . . . . no
C7 C2 C3 N1 178.5(4) . . . . no
C7 C2 C3 C4 -1.7(7) . . . . no
N2 C2 C7 C6 -178.6(5) . . . . no
C3 C2 C7 C6 2.2(7) . . . . no
N1 C3 C4 C5 -179.7(5) . . . . no
C2 C3 C4 C5 0.6(7) . . . . no
C3 C4 C5 C6 0.0(8) . . . . no
C4 C5 C6 C7 0.6(9) . . . . no
C5 C6 C7 C2 -1.6(8) . . . . no
N1 C8 C9 Pt1 0.2(5) . . . . no
N1 C8 C9 C10 -177.6(4) . . . . no
C13 C8 C9 Pt1 179.9(4) . . . . no
C13 C8 C9 C10 2.2(6) . . . . no
N1 C8 C13 C12 176.2(4) . . . . no
C9 C8 C13 C12 -3.5(7) . . . . no
Pt1 C9 C10 C11 -177.1(3) . . . . no
C8 C9 C10 C11 0.4(6) . . . . no
C9 C10 C11 C12 -1.5(7) . . . . no
C9 C10 C11 C14 176.9(4) . . . . no
C10 C11 C12 C13 0.2(7) . . . . no
C14 C11 C12 C13 -178.3(4) . . . . no
C11 C12 C13 C8 2.2(7) . . . . no
O1 C19 C20 C21 3.0(9) . . . . no
C18 C19 C20 C21 -178.4(5) . . . . no
C19 C20 C21 O2 -0.5(9) . . . . no
C19 C20 C21 C22 178.0(5) . . . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C7 H7A N3 0.9500 2.5900 3.530(6) 168.00 8_555 yes
C10 H10A O2 0.9500 2.4700 2.998(5) 115.00 . yes
C15 H15A O1 1.0000 2.1500 3.057(6) 149.00 . yes
# Loop Mechanism for Extra Tables(s)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.138 0.250 126 18 ' '
2 0.500 -0.138 0.750 125 18 ' '
3 1.000 0.362 0.750 125 18 ' '
4 0.000 0.638 0.250 126 18 ' '
_platon_squeeze_details
;
The unit cell contains one dcm molecule which has been
treated as a diffuse contribution to the overall scattering without
specific atom positions by SQUEEZE/PLATON.
;
_iucr_refine_instructions_details
;
TITL AT 151
CELL 0.71073 25.9530 11.7730 14.4290 90.000 103.654 90.000
ZERR 8 0.0050 0.0020 0.0030 0.000 0.030 0.000
LATT 7
SYMM - X , Y , 0.50000 - Z
SFAC H C N O Pt
UNIT 168 176 24 16 8
L.S. 28
ACTA
BOND $H
FMAP -2
PLAN 1
CONF
EADP C15 C17
EADP C11 C12
OMIT -31 1 2
OMIT 31 -1 -2
SIZE 0.343 0.385 0.386
TEMP -75
WGHT 0.022800 31.132299
FVAR 1.01807
PT1 5 0.264453 0.143989 0.437791 11.00000 0.02000 0.01789 =
0.02077 0.00055 0.00713 0.00000
O1 4 0.300754 0.034305 0.547436 11.00000 0.03090 0.03002 =
0.03307 0.00993 0.00814 0.00227
O2 4 0.193566 0.061477 0.429694 11.00000 0.02906 0.02773 =
0.02988 0.00136 0.01006 -0.00548
N1 3 0.378240 0.235183 0.469931 11.00000 0.02046 0.02677 =
0.02593 0.00199 0.00470 0.00034
N2 3 0.318111 0.312423 0.356872 11.00000 0.01751 0.02204 =
0.02410 0.00418 0.00232 -0.00046
N3 3 0.067439 0.286502 0.091808 11.00000 0.03036 0.05419 =
0.05310 0.00222 -0.00657 -0.00184
C1 2 0.325974 0.232018 0.426955 11.00000 0.02333 0.02089 =
0.02216 -0.00221 0.00562 0.00345
C2 2 0.403944 0.315873 0.425589 11.00000 0.02586 0.02385 =
0.02649 -0.00203 0.00695 -0.00222
C3 2 0.365526 0.366522 0.353799 11.00000 0.01981 0.02645 =
0.02488 -0.00305 0.00622 -0.00353
C4 2 0.378290 0.452172 0.297313 11.00000 0.02589 0.03545 =
0.03686 0.00952 0.00293 -0.00574
AFIX 43
H4A 1 0.352022 0.487194 0.248605 11.00000 -1.20000
AFIX 0
C5 2 0.431182 0.484641 0.314989 11.00000 0.03464 0.04275 =
0.04818 0.01443 0.01131 -0.01087
AFIX 43
H5A 1 0.441298 0.543179 0.277560 11.00000 -1.20000
AFIX 0
C6 2 0.469196 0.433947 0.385425 11.00000 0.01982 0.04951 =
0.04728 0.00583 0.00340 -0.01158
AFIX 43
H6A 1 0.504899 0.458977 0.395725 11.00000 -1.20000
AFIX 0
C7 2 0.457113 0.347739 0.441710 11.00000 0.02148 0.04014 =
0.03380 0.00106 0.00140 -0.00331
AFIX 43
H7A 1 0.483756 0.311820 0.489180 11.00000 -1.20000
AFIX 0
C8 2 0.265272 0.318631 0.299088 11.00000 0.01952 0.02368 =
0.02461 -0.00019 0.00488 0.00168
C9 2 0.231798 0.240199 0.327980 11.00000 0.02203 0.01946 =
0.02398 -0.00381 0.00714 0.00113
C10 2 0.180153 0.235963 0.274519 11.00000 0.02278 0.02147 =
0.02762 -0.00305 0.00673 0.00010
AFIX 43
H10A 1 0.155881 0.184281 0.291726 11.00000 -1.20000
AFIX 0
C11 2 0.163022 0.307010 0.195064 11.00000 0.02331 0.02405 =
0.03285 0.00139 0.00295 0.00049
C12 2 0.197020 0.385526 0.169126 11.00000 0.02331 0.02405 =
0.03285 0.00139 0.00295 0.00049
AFIX 43
H12A 1 0.184903 0.433319 0.115343 11.00000 -1.20000
AFIX 0
C13 2 0.249002 0.393416 0.222752 11.00000 0.02796 0.03131 =
0.03783 0.00915 0.00918 -0.00410
AFIX 43
H13A 1 0.272729 0.448106 0.207850 11.00000 -1.20000
AFIX 0
C14 2 0.109303 0.296725 0.137369 11.00000 0.02724 0.03404 =
0.03315 0.00135 0.00599 0.00070
C15 2 0.403579 0.163564 0.553120 11.00000 0.04313 0.03757 =
0.05685 0.01557 -0.00103 0.00760
AFIX 13
H15A 1 0.374500 0.126474 0.576886 11.00000 -1.20000
AFIX 0
C16 2 0.436090 0.233440 0.634458 11.00000 0.02985 0.08845 =
0.02626 0.00432 0.00181 -0.00306
AFIX 137
H16A 1 0.416829 0.303197 0.641779 11.00000 -1.50000
H16B 1 0.470186 0.253007 0.620537 11.00000 -1.50000
H16C 1 0.442268 0.189283 0.693635 11.00000 -1.50000
AFIX 0
C17 2 0.435353 0.069854 0.520418 11.00000 0.04313 0.03757 =
0.05685 0.01557 -0.00103 0.00760
AFIX 137
H17A 1 0.412609 0.028534 0.467218 11.00000 -1.50000
H17B 1 0.448637 0.017329 0.573357 11.00000 -1.50000
H17C 1 0.465330 0.103192 0.499563 11.00000 -1.50000
AFIX 0
C18 2 0.314346 -0.117306 0.654905 11.00000 0.04806 0.05848 =
0.06419 0.04239 0.00602 0.00492
AFIX 137
H18A 1 0.351224 -0.107567 0.650685 11.00000 -1.50000
H18B 1 0.304446 -0.197572 0.645763 11.00000 -1.50000
H18C 1 0.310641 -0.092391 0.717812 11.00000 -1.50000
AFIX 0
C19 2 0.278857 -0.047748 0.579349 11.00000 0.03216 0.03562 =
0.04018 0.01290 0.01293 0.00081
C20 2 0.225556 -0.075965 0.551491 11.00000 0.04720 0.02699 =
0.04501 0.01193 0.02397 -0.00004
AFIX 43
H20A 1 0.214304 -0.137892 0.584063 11.00000 -1.20000
AFIX 0
C21 2 0.186462 -0.023731 0.480957 11.00000 0.03198 0.02895 =
0.02896 -0.00320 0.01384 -0.00694
C22 2 0.130613 -0.068868 0.458313 11.00000 0.03831 0.03824 =
0.05089 0.00163 0.01701 -0.01139
AFIX 137
H22A 1 0.105560 -0.005237 0.447552 11.00000 -1.50000
H22B 1 0.125204 -0.114776 0.511878 11.00000 -1.50000
H22C 1 0.124720 -0.115975 0.400769 11.00000 -1.50000
HKLF 4
REM AT 151
REM R1 = 0.0207 for 3478 Fo > 4sig(Fo) and 0.0257 for all 3917 data
REM 245 parameters refined using 0 restraints
END
;
_database_code_depnum_ccdc_archive 'CCDC 972158'
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
# This CIF is provided on the understanding that it is used for bona
# fide research purposes only. It may contain copyright material
# of the CCDC or of third parties, and may not be copied or further
# disseminated in any form, whether machine-readable or not,
# except for the purpose of generating routine backup copies
# on your local computer system.
#
# For further information on the CCDC, data deposition and
# data retrieval see:
# www.ccdc.cam.ac.uk
#
# Bona fide researchers may freely download Mercury and enCIFer
# from this site to visualise CIF-encoded structures and
# to carry out CIF format checking respectively.
#
data_compound_4
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic
;
;
_chemical_name_common ?
_chemical_melting_point 566
_chemical_formula_moiety 'C20 H23 N3 O2 Pt'
_chemical_formula_sum 'C20 H23 N3 O2 Pt'
_chemical_formula_weight 532.50
_chemical_compound_source 'see text'
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'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#===============================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a 12.4720(19)
_cell_length_b 9.6470(9)
_cell_length_c 16.8840(18)
_cell_angle_alpha 90
_cell_angle_beta 110.760(7)
_cell_angle_gamma 90
_cell_volume 1899.5(4)
_cell_formula_units_Z 4
_cell_measurement_temperature 198
_cell_measurement_reflns_used 957
_cell_measurement_theta_min 2.47
_cell_measurement_theta_max 26.40
_cell_special_details
;
;
_exptl_crystal_description fragment
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.840
_exptl_crystal_size_mid 0.480
_exptl_crystal_size_min 0.370
_exptl_crystal_size_rad ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.862
_exptl_crystal_density_method 'Not Measured'
_exptl_crystal_F_000 1032
_exptl_absorpt_coefficient_mu 7.406
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_absorpt_correction_T_min 0.062
_exptl_absorpt_correction_T_max 0.168
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details
;
Diffractometer operator A. Tronnier
scanspeed 29 s per frame
dx 40 mm
;
_diffrn_ambient_temperature 198
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type 'Bruker KappaCCD'
_diffrn_measurement_method 'phi- and omega-rotation'
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 9
# number of measured reflections (redundant set)
_diffrn_reflns_number 36075
_diffrn_reflns_av_R_equivalents 0.0395
_diffrn_reflns_av_unetI/netI 0.0342
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_theta_min 2.47
_diffrn_reflns_theta_max 26.40
_diffrn_reflns_theta_full 26.40
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_reduction_process
;
;
# number of unique reflections
_reflns_number_total 3814
# number of observed reflections (> n sig(I))
_reflns_number_gt 2967
_reflns_threshold_expression I>2\s(I)
_audit_creation_method 'PLATON option'
_computing_data_collection 'Collect (Nonius BV, 1999)'
_computing_cell_refinement 'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction 'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics
'PLATON (Spek, 2011), ORTEP (Farrugia, L. J. 1997), MERCURY (van de Streek, J. 2006)'
_computing_publication_material 'PLATON (Spek, 2011)'
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details
;
Refinement on F^2^ for ALL reflections except those
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
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+1.3376P] 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 constr
_refine_ls_extinction_method none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack .
_refine_ls_number_reflns 3814
_refine_ls_number_parameters 241
_refine_ls_number_restraints 0
_refine_ls_number_constraints ?
_refine_ls_R_factor_all 0.0451
_refine_ls_R_factor_gt 0.0227
_refine_ls_wR_factor_ref 0.0502
_refine_ls_wR_factor_gt 0.0456
_refine_ls_goodness_of_fit_ref 1.148
_refine_ls_restrained_S_all 1.148
_refine_ls_shift/su_max 0.004
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.672
_refine_diff_density_min -1.496
_refine_diff_density_rms 0.179
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt Uani 1.00600(1) 0.10523(1) 0.42544(1) 1.000 0.0166(1) d . . .
O1 O Uani 0.8989(2) 0.2253(3) 0.46839(17) 1.000 0.0257(9) d . . .
O2 O Uani 1.1467(2) 0.1999(3) 0.51049(16) 1.000 0.0247(9) d . . .
N1 N Uani 0.9243(3) -0.0654(3) 0.28029(19) 1.000 0.0180(10) d . . .
N2 N Uani 0.7722(2) 0.0024(3) 0.30037(18) 1.000 0.0178(10) d . . .
N3 N Uani 1.4983(3) -0.0881(4) 0.4084(2) 1.000 0.0411(16) d . . .
C1 C Uani 0.8875(3) 0.0108(4) 0.3329(2) 1.000 0.0187(12) d . . .
C2 C Uani 0.7362(3) -0.0781(4) 0.2257(2) 1.000 0.0201(12) d . . .
C3 C Uani 0.6143(3) -0.0946(4) 0.1646(3) 1.000 0.0254(12) d . . .
C4 C Uani 0.6155(4) -0.1877(5) 0.0920(3) 1.000 0.0433(17) d . . .
C5 C Uani 0.5330(4) -0.1615(6) 0.2031(3) 1.000 0.0483(19) d . . .
C6 C Uani 0.5677(4) 0.0482(5) 0.1282(3) 1.000 0.0348(16) d . . .
C7 C Uani 0.8334(3) -0.1220(4) 0.2150(2) 1.000 0.0209(12) d . . .
C8 C Uani 1.0451(3) -0.0730(4) 0.3024(2) 1.000 0.0210(12) d . . .
C9 C Uani 1.1042(3) 0.0002(4) 0.3761(2) 1.000 0.0183(12) d . . .
C10 C Uani 1.2224(3) -0.0059(4) 0.4036(2) 1.000 0.0206(12) d . . .
C11 C Uani 1.2773(3) -0.0782(4) 0.3574(2) 1.000 0.0206(12) d . . .
C12 C Uani 1.4008(4) -0.0821(4) 0.3864(3) 1.000 0.0273(16) d . . .
C13 C Uani 1.2147(4) -0.1466(4) 0.2827(3) 1.000 0.0272(16) d . . .
C14 C Uani 1.0968(4) -0.1454(4) 0.2544(3) 1.000 0.0246(12) d . . .
C15 C Uani 0.7002(3) 0.0605(5) 0.3439(3) 1.000 0.0301(16) d . . .
C16 C Uani 0.8404(4) 0.3792(5) 0.5531(3) 1.000 0.0406(17) d . . .
C17 C Uani 0.9322(4) 0.3091(4) 0.5296(2) 1.000 0.0266(14) d . . .
C18 C Uani 1.0487(4) 0.3425(5) 0.5778(3) 1.000 0.0316(16) d . . .
C19 C Uani 1.1438(3) 0.2904(4) 0.5649(2) 1.000 0.0257(14) d . . .
C20 C Uani 1.2604(4) 0.3451(5) 0.6184(3) 1.000 0.0388(17) d . . .
H4A H Uiso 0.66450 -0.14640 0.06400 1.000 0.0650 c R . .
H4B H Uiso 0.53730 -0.19760 0.05110 1.000 0.0650 c R . .
H4C H Uiso 0.64560 -0.27920 0.11440 1.000 0.0650 c R . .
H5A H Uiso 0.55670 -0.25750 0.21880 1.000 0.0720 c R . .
H5B H Uiso 0.45470 -0.16030 0.16150 1.000 0.0720 c R . .
H5C H Uiso 0.53550 -0.10950 0.25360 1.000 0.0720 c R . .
H6A H Uiso 0.56180 0.10750 0.17360 1.000 0.0530 c R . .
H6B H Uiso 0.49170 0.03720 0.08430 1.000 0.0530 c R . .
H6C H Uiso 0.61980 0.09090 0.10340 1.000 0.0530 c R . .
H7 H Uiso 0.83810 -0.18050 0.17110 1.000 0.0250 c R . .
H10 H Uiso 1.26680 0.03970 0.45460 1.000 0.0250 c R . .
H13 H Uiso 1.25340 -0.19410 0.25140 1.000 0.0330 c R . .
H14 H Uiso 1.05240 -0.19220 0.20400 1.000 0.0300 c R . .
H15A H Uiso 0.66600 -0.01490 0.36580 1.000 0.0450 c R . .
H15B H Uiso 0.63930 0.11660 0.30410 1.000 0.0450 c R . .
H15C H Uiso 0.74710 0.11880 0.39100 1.000 0.0450 c R . .
H16A H Uiso 0.76490 0.35040 0.51380 1.000 0.0610 c R . .
H16B H Uiso 0.84810 0.47990 0.54990 1.000 0.0610 c R . .
H16C H Uiso 0.84810 0.35300 0.61100 1.000 0.0610 c R . .
H18 H Uiso 1.06170 0.40680 0.62280 1.000 0.0380 c R . .
H20A H Uiso 1.31980 0.28260 0.61370 1.000 0.0580 c R . .
H20B H Uiso 1.26600 0.35040 0.67770 1.000 0.0580 c R . .
H20C H Uiso 1.27120 0.43760 0.59840 1.000 0.0580 c 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
Pt1 0.0182(1) 0.0173(1) 0.0148(1) -0.0007(1) 0.0065(1) 0.0007(1)
O1 0.0271(16) 0.0268(17) 0.0250(15) -0.0034(13) 0.0116(13) 0.0045(13)
O2 0.0243(15) 0.0277(17) 0.0197(14) -0.0055(13) 0.0049(12) -0.0024(13)
N1 0.0171(18) 0.0185(18) 0.0176(17) -0.0002(14) 0.0052(14) 0.0008(13)
N2 0.0174(18) 0.0195(18) 0.0174(17) 0.0020(14) 0.0072(14) 0.0008(14)
N3 0.027(2) 0.050(3) 0.049(3) -0.006(2) 0.017(2) -0.0059(19)
C1 0.023(2) 0.017(2) 0.018(2) 0.0051(17) 0.0098(18) 0.0019(17)
C2 0.020(2) 0.020(2) 0.018(2) 0.0044(17) 0.0038(17) -0.0007(17)
C3 0.023(2) 0.025(2) 0.025(2) 0.0015(19) 0.0047(18) -0.0021(19)
C4 0.035(3) 0.043(3) 0.036(3) -0.011(3) -0.007(2) 0.006(2)
C5 0.030(3) 0.069(4) 0.035(3) 0.012(3) -0.002(2) -0.023(3)
C6 0.026(2) 0.030(3) 0.039(3) 0.006(2) 0.000(2) 0.006(2)
C7 0.023(2) 0.017(2) 0.018(2) 0.0000(17) 0.0016(18) -0.0024(17)
C8 0.023(2) 0.021(2) 0.019(2) 0.0022(17) 0.0074(18) 0.0003(17)
C9 0.022(2) 0.017(2) 0.017(2) 0.0019(17) 0.0083(17) -0.0014(17)
C10 0.023(2) 0.018(2) 0.021(2) -0.0004(17) 0.0081(18) -0.0045(17)
C11 0.022(2) 0.018(2) 0.026(2) 0.0011(17) 0.0137(18) -0.0005(17)
C12 0.029(3) 0.026(3) 0.032(2) -0.0041(19) 0.017(2) -0.003(2)
C13 0.030(3) 0.028(3) 0.031(2) -0.0022(19) 0.020(2) 0.0059(19)
C14 0.028(2) 0.025(2) 0.021(2) -0.0080(17) 0.0090(19) -0.0003(18)
C15 0.023(2) 0.036(3) 0.033(3) -0.006(2) 0.012(2) -0.001(2)
C16 0.053(3) 0.035(3) 0.040(3) -0.002(2) 0.024(3) 0.014(2)
C17 0.042(3) 0.017(2) 0.022(2) 0.007(2) 0.013(2) 0.010(2)
C18 0.039(3) 0.027(3) 0.026(2) -0.009(2) 0.008(2) -0.002(2)
C19 0.035(3) 0.022(2) 0.016(2) 0.0036(18) 0.0039(19) -0.0029(19)
C20 0.044(3) 0.033(3) 0.031(3) -0.004(2) 0.003(2) -0.007(2)
#===============================================================================
# 10. MOLECULAR GEOMETRY
_geom_special_details
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.083(3) . . yes
Pt1 O2 2.047(3) . . yes
Pt1 C1 1.954(4) . . yes
Pt1 C9 1.986(4) . . yes
O1 C17 1.261(4) . . yes
O2 C19 1.277(4) . . yes
N1 C1 1.352(5) . . yes
N1 C7 1.383(5) . . yes
N1 C8 1.420(5) . . yes
N2 C1 1.348(5) . . yes
N2 C2 1.412(4) . . yes
N2 C15 1.459(5) . . yes
N3 C12 1.140(7) . . yes
C2 C3 1.513(6) . . no
C2 C7 1.355(6) . . no
C3 C4 1.524(7) . . no
C3 C5 1.528(7) . . no
C3 C6 1.536(6) . . no
C8 C9 1.393(5) . . no
C8 C14 1.390(6) . . no
C9 C10 1.381(5) . . no
C10 C11 1.394(5) . . no
C11 C12 1.442(7) . . no
C11 C13 1.392(6) . . no
C13 C14 1.376(7) . . no
C16 C17 1.499(7) . . no
C17 C18 1.428(7) . . no
C18 C19 1.375(7) . . no
C19 C20 1.509(6) . . no
C4 H4A 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 0.9800 . . no
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C7 H7 0.9500 . . no
C10 H10 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C18 H18 0.9500 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O2 90.22(11) . . . yes
O1 Pt1 C1 98.11(14) . . . yes
O1 Pt1 C9 175.36(12) . . . yes
O2 Pt1 C1 170.54(13) . . . yes
O2 Pt1 C9 91.10(13) . . . yes
C1 Pt1 C9 80.26(15) . . . yes
Pt1 O1 C17 125.2(3) . . . yes
Pt1 O2 C19 125.0(2) . . . yes
C1 N1 C7 111.4(3) . . . yes
C1 N1 C8 115.5(3) . . . yes
C7 N1 C8 133.1(3) . . . yes
C1 N2 C2 110.7(3) . . . yes
C1 N2 C15 122.0(3) . . . yes
C2 N2 C15 127.1(3) . . . yes
Pt1 C1 N1 116.2(3) . . . yes
Pt1 C1 N2 138.5(3) . . . yes
N1 C1 N2 105.1(3) . . . yes
N2 C2 C3 126.3(3) . . . yes
N2 C2 C7 105.9(3) . . . yes
C3 C2 C7 127.3(3) . . . no
C2 C3 C4 108.5(3) . . . no
C2 C3 C5 114.4(4) . . . no
C2 C3 C6 109.0(3) . . . no
C4 C3 C5 106.9(4) . . . no
C4 C3 C6 108.5(4) . . . no
C5 C3 C6 109.6(4) . . . no
N1 C7 C2 106.8(3) . . . yes
N1 C8 C9 112.6(3) . . . yes
N1 C8 C14 122.8(3) . . . yes
C9 C8 C14 124.6(4) . . . no
Pt1 C9 C8 115.1(3) . . . yes
Pt1 C9 C10 128.6(3) . . . yes
C8 C9 C10 116.3(3) . . . no
C9 C10 C11 120.7(3) . . . no
C10 C11 C12 120.0(3) . . . no
C10 C11 C13 121.0(4) . . . no
C12 C11 C13 118.9(4) . . . no
N3 C12 C11 178.4(5) . . . yes
C11 C13 C14 119.9(4) . . . no
C8 C14 C13 117.5(4) . . . no
O1 C17 C16 116.5(4) . . . yes
O1 C17 C18 125.8(4) . . . yes
C16 C17 C18 117.8(4) . . . no
C17 C18 C19 126.0(4) . . . no
O2 C19 C18 127.6(4) . . . yes
O2 C19 C20 113.7(4) . . . yes
C18 C19 C20 118.7(4) . . . no
C3 C4 H4A 110.00 . . . no
C3 C4 H4B 109.00 . . . no
C3 C4 H4C 109.00 . . . no
H4A C4 H4B 110.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
C3 C5 H5A 109.00 . . . no
C3 C5 H5B 109.00 . . . no
C3 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 110.00 . . . no
H5B C5 H5C 109.00 . . . no
C3 C6 H6A 109.00 . . . no
C3 C6 H6B 109.00 . . . no
C3 C6 H6C 109.00 . . . no
H6A C6 H6B 110.00 . . . no
H6A C6 H6C 110.00 . . . no
H6B C6 H6C 109.00 . . . no
N1 C7 H7 127.00 . . . no
C2 C7 H7 127.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C11 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C8 C14 H14 121.00 . . . no
C13 C14 H14 121.00 . . . no
N2 C15 H15A 109.00 . . . no
N2 C15 H15B 109.00 . . . no
N2 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 110.00 . . . no
H15B C15 H15C 110.00 . . . no
C17 C16 H16A 109.00 . . . no
C17 C16 H16B 109.00 . . . no
C17 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
C17 C18 H18 117.00 . . . no
C19 C18 H18 117.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 110.00 . . . no
C19 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 110.00 . . . no
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
O2 Pt1 O1 C17 -4.5(3) . . . . no
C1 Pt1 O1 C17 -180.0(3) . . . . no
O1 Pt1 O2 C19 2.9(3) . . . . no
C9 Pt1 O2 C19 178.4(3) . . . . no
O1 Pt1 C1 N1 171.1(3) . . . . no
C9 Pt1 C1 N1 -4.5(3) . . . . no
O1 Pt1 C1 N2 -4.5(4) . . . . no
C9 Pt1 C1 N2 179.9(4) . . . . no
O2 Pt1 C9 C10 6.3(3) . . . . no
O2 Pt1 C9 C8 -171.4(3) . . . . no
C1 Pt1 C9 C8 4.7(3) . . . . no
C1 Pt1 C9 C10 -177.6(4) . . . . no
Pt1 O1 C17 C18 3.4(6) . . . . no
Pt1 O1 C17 C16 -176.6(3) . . . . no
Pt1 O2 C19 C20 -178.8(3) . . . . no
Pt1 O2 C19 C18 -0.1(6) . . . . no
C1 N1 C8 C9 0.5(5) . . . . no
C7 N1 C1 Pt1 -177.1(2) . . . . no
C7 N1 C8 C14 1.7(6) . . . . no
C7 N1 C8 C9 -178.7(4) . . . . no
C1 N1 C8 C14 -179.1(4) . . . . no
C8 N1 C7 C2 -179.6(4) . . . . no
C8 N1 C1 Pt1 3.5(4) . . . . no
C1 N1 C7 C2 1.2(4) . . . . no
C8 N1 C1 N2 -179.5(3) . . . . no
C7 N1 C1 N2 -0.1(4) . . . . no
C15 N2 C1 N1 174.0(3) . . . . no
C15 N2 C2 C7 -172.9(4) . . . . no
C1 N2 C2 C3 -170.8(4) . . . . no
C2 N2 C1 Pt1 174.9(3) . . . . no
C1 N2 C2 C7 1.7(4) . . . . no
C2 N2 C1 N1 -1.0(4) . . . . no
C15 N2 C2 C3 14.6(6) . . . . no
C15 N2 C1 Pt1 -10.1(6) . . . . no
C7 C2 C3 C4 7.7(6) . . . . no
C7 C2 C3 C5 126.9(5) . . . . no
N2 C2 C3 C6 60.8(5) . . . . no
N2 C2 C3 C5 -62.2(5) . . . . no
C3 C2 C7 N1 170.7(4) . . . . no
C7 C2 C3 C6 -110.2(5) . . . . no
N2 C2 C7 N1 -1.7(4) . . . . no
N2 C2 C3 C4 178.6(4) . . . . no
C9 C8 C14 C13 1.2(6) . . . . no
N1 C8 C9 C10 177.9(3) . . . . no
N1 C8 C14 C13 -179.3(4) . . . . no
C14 C8 C9 C10 -2.6(6) . . . . no
N1 C8 C9 Pt1 -4.2(4) . . . . no
C14 C8 C9 Pt1 175.4(3) . . . . no
C8 C9 C10 C11 2.1(5) . . . . no
Pt1 C9 C10 C11 -175.6(3) . . . . no
C9 C10 C11 C13 -0.3(6) . . . . no
C9 C10 C11 C12 179.2(4) . . . . no
C10 C11 C13 C14 -1.2(6) . . . . no
C12 C11 C13 C14 179.3(4) . . . . no
C11 C13 C14 C8 0.7(6) . . . . no
O1 C17 C18 C19 0.9(7) . . . . no
C16 C17 C18 C19 -179.1(4) . . . . no
C17 C18 C19 C20 175.8(4) . . . . no
C17 C18 C19 O2 -2.8(7) . . . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C10 H10 O2 0.9500 2.5500 3.049(5) 113.00 . yes
C15 H15A N3 0.9800 2.5400 3.395(6) 146.00 1_455 yes
C15 H15C O1 0.9800 2.1400 3.065(5) 156.00 . yes
# Loop Mechanism for Extra Tables(s)
_iucr_refine_instructions_details
;
TITL AT157A
CELL 0.71073 12.4720 9.6470 16.8840 90.0000 110.7600 90.0000
ZERR 4 0.0019 0.0009 0.0018 0.00 0.0074 0.00
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H N O Pt
UNIT 80 92 12 8 4
L.S. 18
ACTA
BOND $H
FMAP -2
PLAN 10
LIST 4
SIZE 0.374 0.484 0.842
WGHT 0.023300 1.338000
FVAR 0.247540
TEMP -75
C1 1 0.887527 0.010806 0.332892 11.000000 0.022910 0.016990 =
0.018200 0.005060 0.009790 0.001850
C2 1 0.736249 -0.078057 0.225744 11.000000 0.020350 0.019840 =
0.017690 0.004350 0.003800 -0.000740
C3 1 0.614302 -0.094572 0.164591 11.000000 0.022520 0.024700 =
0.025350 0.001460 0.004660 -0.002070
C4 1 0.615533 -0.187735 0.092044 11.000000 0.034740 0.042860 =
0.036210 -0.011410 -0.007020 0.005810
AFIX 137
H4A 2 0.664470 -0.146360 0.064021 11.000000 -1.500000
H4B 2 0.537328 -0.197596 0.051092 11.000000 -1.500000
H4C 2 0.645593 -0.279169 0.114358 11.000000 -1.500000
AFIX 0
C5 1 0.533002 -0.161451 0.203065 11.000000 0.030400 0.068760 =
0.034520 0.011960 -0.001530 -0.023100
AFIX 137
H5A 2 0.556672 -0.257473 0.218835 11.000000 -1.500000
H5B 2 0.454719 -0.160268 0.161479 11.000000 -1.500000
H5C 2 0.535456 -0.109519 0.253564 11.000000 -1.500000
AFIX 0
C6 1 0.567692 0.048175 0.128198 11.000000 0.026310 0.030500 =
0.039400 0.006060 -0.000210 0.006200
AFIX 137
H6A 2 0.561818 0.107502 0.173602 11.000000 -1.500000
H6B 2 0.491683 0.037237 0.084348 11.000000 -1.500000
H6C 2 0.619833 0.090874 0.103422 11.000000 -1.500000
AFIX 0
C7 1 0.833361 -0.122041 0.214977 11.000000 0.023250 0.017290 =
0.018030 0.000000 0.001620 -0.002450
AFIX 43
H7 2 0.838090 -0.180497 0.171052 11.000000 -1.200000
AFIX 0
C8 1 1.045063 -0.073049 0.302406 11.000000 0.023090 0.020760 =
0.018890 0.002240 0.007450 0.000320
C9 1 1.104187 0.000218 0.376080 11.000000 0.021750 0.016510 =
0.016990 0.001900 0.008270 -0.001400
C10 1 1.222415 -0.005890 0.403621 11.000000 0.022960 0.017970 =
0.020780 -0.000440 0.008110 -0.004460
AFIX 43
H10 2 1.266797 0.039658 0.454597 11.000000 -1.200000
AFIX 0
C11 1 1.277277 -0.078226 0.357367 11.000000 0.022180 0.018110 =
0.025980 0.001100 0.013720 -0.000520
C12 1 1.400759 -0.082053 0.386399 11.000000 0.029400 0.025910 =
0.031660 -0.004140 0.017480 -0.003270
C13 1 1.214747 -0.146646 0.282715 11.000000 0.029920 0.027870 =
0.031150 -0.002200 0.019630 0.005880
AFIX 43
H13 2 1.253353 -0.194108 0.251358 11.000000 -1.200000
AFIX 0
C14 1 1.096824 -0.145368 0.254434 11.000000 0.028190 0.025110 =
0.020760 -0.008040 0.009050 -0.000300
AFIX 43
H14 2 1.052434 -0.192215 0.203961 11.000000 -1.200000
AFIX 0
C15 1 0.700232 0.060493 0.343908 11.000000 0.023030 0.036480 =
0.033150 -0.006380 0.012410 -0.001070
AFIX 137
H15A 2 0.666009 -0.014906 0.365838 11.000000 -1.500000
H15B 2 0.639288 0.116647 0.304128 11.000000 -1.500000
H15C 2 0.747058 0.118778 0.391008 11.000000 -1.500000
AFIX 0
C16 1 0.840376 0.379166 0.553104 11.000000 0.053140 0.035290 =
0.040420 -0.002000 0.024460 0.014430
AFIX 137
H16A 2 0.764927 0.350372 0.513794 11.000000 -1.500000
H16B 2 0.848104 0.479908 0.549904 11.000000 -1.500000
H16C 2 0.848067 0.353027 0.610954 11.000000 -1.500000
AFIX 0
C17 1 0.932189 0.309105 0.529642 11.000000 0.042130 0.016720 =
0.022470 0.006900 0.012750 0.009720
C18 1 1.048717 0.342520 0.577760 11.000000 0.038580 0.026920 =
0.026350 -0.009130 0.008380 -0.001990
AFIX 43
H18 2 1.061721 0.406792 0.622838 11.000000 -1.200000
AFIX 0
C19 1 1.143758 0.290383 0.564936 11.000000 0.034860 0.021890 =
0.016330 0.003600 0.003890 -0.002880
C20 1 1.260417 0.345051 0.618365 11.000000 0.044150 0.032620 =
0.031300 -0.004160 0.003290 -0.007160
AFIX 137
H20A 2 1.319848 0.282583 0.613681 11.000000 -1.500000
H20B 2 1.265985 0.350448 0.677656 11.000000 -1.500000
H20C 2 1.271158 0.437617 0.598446 11.000000 -1.500000
AFIX 0
N1 3 0.924305 -0.065401 0.280290 11.000000 0.017060 0.018500 =
0.017630 -0.000150 0.005220 0.000790
N2 3 0.772190 0.002383 0.300367 11.000000 0.017410 0.019480 =
0.017420 0.002000 0.007160 0.000770
N3 3 1.498349 -0.088129 0.408410 11.000000 0.026710 0.050040 =
0.049480 -0.005640 0.017190 -0.005940
O1 4 0.898921 0.225302 0.468392 11.000000 0.027070 0.026750 =
0.024990 -0.003450 0.011600 0.004460
O2 4 1.146695 0.199928 0.510489 11.000000 0.024300 0.027700 =
0.019750 -0.005480 0.004910 -0.002410
Pt1 5 1.006001 0.105230 0.425441 11.000000 0.018230 0.017290 =
0.014750 -0.000680 0.006480 0.000650
HKLF 4
END
;
_database_code_depnum_ccdc_archive 'CCDC 972159'
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
# This CIF is provided on the understanding that it is used for bona
# fide research purposes only. It may contain copyright material
# of the CCDC or of third parties, and may not be copied or further
# disseminated in any form, whether machine-readable or not,
# except for the purpose of generating routine backup copies
# on your local computer system.
#
# For further information on the CCDC, data deposition and
# data retrieval see:
# www.ccdc.cam.ac.uk
#
# Bona fide researchers may freely download Mercury and enCIFer
# from this site to visualise CIF-encoded structures and
# to carry out CIF format checking respectively.
#
data_compound_5
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic
;
;
_chemical_name_common ?
_chemical_formula_moiety 'C38 H37 N3 O2 Pt'
_chemical_formula_sum 'C38 H37 N3 O2 Pt'
_chemical_formula_weight 762.80
_chemical_compound_source 'see text'
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'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#===============================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 10.251(2)
_cell_length_b 13.9000(6)
_cell_length_c 22.872(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3259.0(8)
_cell_formula_units_Z 4
_cell_measurement_temperature 198
_cell_measurement_reflns_used 989
_cell_measurement_theta_min 2.18
_cell_measurement_theta_max 26.40
_cell_special_details
;
;
_exptl_crystal_description fragment
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.340
_exptl_crystal_size_mid 0.310
_exptl_crystal_size_min 0.300
_exptl_crystal_size_rad ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.555
_exptl_crystal_density_method 'Not Measured'
_exptl_crystal_F_000 1520
_exptl_absorpt_coefficient_mu 4.343
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_absorpt_correction_T_min 0.318
_exptl_absorpt_correction_T_max 0.359
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details
;
Diffractometer operator A. Tronnier
scanspeed 30 s per frame
dx 35 mm
;
_diffrn_ambient_temperature 198
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type 'Bruker KappaCCD'
_diffrn_measurement_method 'phi- and omega-rotation'
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 9
# number of measured reflections (redundant set)
_diffrn_reflns_number 70606
_diffrn_reflns_av_R_equivalents 0.0612
_diffrn_reflns_av_unetI/netI 0.0462
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_theta_min 2.18
_diffrn_reflns_theta_max 26.40
_diffrn_reflns_theta_full 26.40
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process
;
;
# number of unique reflections
_reflns_number_total 6671
# number of observed reflections (> n sig(I))
_reflns_number_gt 5633
_reflns_threshold_expression I>2\s(I)
_audit_creation_method 'PLATON option'
_computing_data_collection 'Collect (Nonius BV, 1999)'
_computing_cell_refinement 'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction 'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics
'PLATON (Spek, 2011), ORTEP (Farrugia, L. J. 1997), MERCURY (van de Streek, J. 2006)'
_computing_publication_material 'PLATON (Spek, 2011)'
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details
;
Refinement on F^2^ for ALL reflections except those
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
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.2947P] 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 constr
_refine_ls_extinction_method none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack -0.018(9)
_refine_ls_number_reflns 6671
_refine_ls_number_parameters 405
_refine_ls_number_restraints 0
_refine_ls_number_constraints ?
_refine_ls_R_factor_all 0.0557
_refine_ls_R_factor_gt 0.0359
_refine_ls_wR_factor_ref 0.0904
_refine_ls_wR_factor_gt 0.0836
_refine_ls_goodness_of_fit_ref 1.215
_refine_ls_restrained_S_all 1.215
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 1.042
_refine_diff_density_min -0.935
_refine_diff_density_rms 0.205
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt Uani 0.46996(3) 0.10956(2) 0.90071(1) 1.000 0.0252(1) d . . .
O1 O Uani 0.6124(5) 0.0091(3) 0.8787(2) 1.000 0.0323(17) d . . .
O2 O Uani 0.5647(4) 0.2090(3) 0.8515(2) 1.000 0.0290(17) d . . .
N1 N Uani 0.2745(6) 0.0850(4) 0.9869(3) 1.000 0.0290(19) d . . .
N2 N Uani 0.3727(6) -0.0537(4) 0.9787(2) 1.000 0.0287(17) d . . .
N3 N Uani 0.2604(9) 0.5448(5) 0.8942(4) 1.000 0.063(3) d . . .
C1 C Uani 0.3683(7) 0.0344(5) 0.9569(3) 1.000 0.028(3) d . . .
C2 C Uani 0.2895(8) -0.0609(6) 1.0273(3) 1.000 0.033(2) d . . .
C3 C Uani 0.2692(8) -0.1328(6) 1.0690(3) 1.000 0.039(3) d . . .
C4 C Uani 0.1820(9) -0.1151(7) 1.1146(3) 1.000 0.049(3) d . . .
C5 C Uani 0.1165(9) -0.0258(7) 1.1174(4) 1.000 0.048(3) d . . .
C6 C Uani 0.1369(8) 0.0455(6) 1.0776(3) 1.000 0.036(3) d . . .
C7 C Uani 0.2256(7) 0.0292(5) 1.0329(3) 1.000 0.032(2) d . . .
C8 C Uani 0.2574(7) 0.1838(5) 0.9703(3) 1.000 0.029(2) d . . .
C9 C Uani 0.3424(7) 0.2100(5) 0.9261(3) 1.000 0.026(2) d . . .
C10 C Uani 0.3377(7) 0.3030(5) 0.9064(3) 1.000 0.028(2) d . . .
C11 C Uani 0.2505(7) 0.3686(5) 0.9307(3) 1.000 0.032(3) d . . .
C12 C Uani 0.2529(8) 0.4658(7) 0.9103(4) 1.000 0.045(3) d . . .
C13 C Uani 0.1661(8) 0.3395(6) 0.9728(3) 1.000 0.043(3) d . . .
C14 C Uani 0.1680(8) 0.2456(6) 0.9935(4) 1.000 0.042(3) d . . .
C15 C Uani 0.4536(8) -0.1328(4) 0.9553(3) 1.000 0.032(2) d . . .
C16 C Uani 0.3722(9) -0.2235(6) 0.9417(4) 1.000 0.047(3) d . . .
C17 C Uani 0.5704(8) -0.1530(7) 0.9946(4) 1.000 0.053(3) d . . .
C18 C Uani 1.0582(9) -0.3014(5) 0.8267(4) 1.000 0.052(3) d . . .
C19 C Uani 0.9722(9) -0.2144(5) 0.8321(3) 1.000 0.036(2) d . . .
C20 C Uani 0.8846(8) -0.1909(5) 0.7886(4) 1.000 0.039(3) d . . .
C21 C Uani 0.8041(7) -0.1115(6) 0.7927(3) 1.000 0.037(3) d . . .
C22 C Uani 0.7153(11) -0.0837(7) 0.7419(4) 1.000 0.062(4) d . . .
C23 C Uani 0.8073(7) -0.0561(5) 0.8434(3) 1.000 0.028(2) d . . .
C24 C Uani 0.8971(7) -0.0773(5) 0.8879(3) 1.000 0.032(2) d . . .
C25 C Uani 0.9065(10) -0.0161(6) 0.9424(4) 1.000 0.053(3) d . . .
C26 C Uani 0.9753(8) -0.1560(5) 0.8809(3) 1.000 0.036(2) d . . .
C27 C Uani 0.7164(7) 0.0276(5) 0.8503(3) 1.000 0.028(3) d . . .
C28 C Uani 0.7506(7) 0.1157(6) 0.8251(3) 1.000 0.035(2) d . . .
C29 C Uani 0.6757(7) 0.1992(5) 0.8251(3) 1.000 0.028(2) d . . .
C30 C Uani 0.7220(7) 0.2870(5) 0.7928(3) 1.000 0.030(2) d . . .
C31 C Uani 0.8282(8) 0.3391(6) 0.8134(3) 1.000 0.034(3) d . . .
C32 C Uani 0.9085(10) 0.3108(6) 0.8656(4) 1.000 0.054(3) d . . .
C33 C Uani 0.8600(9) 0.4235(5) 0.7832(4) 1.000 0.040(3) d . . .
C34 C Uani 0.7921(9) 0.4543(6) 0.7345(3) 1.000 0.039(3) d . . .
C35 C Uani 0.8315(10) 0.5467(6) 0.7029(4) 1.000 0.063(4) d . . .
C36 C Uani 0.6894(7) 0.3991(6) 0.7149(3) 1.000 0.038(3) d . . .
C37 C Uani 0.6515(8) 0.3142(5) 0.7425(3) 1.000 0.036(3) d . . .
C38 C Uani 0.5461(9) 0.2541(6) 0.7181(3) 1.000 0.049(3) d . . .
H3 H Uiso 0.31400 -0.19250 1.06640 1.000 0.0470 c R . .
H4 H Uiso 0.16660 -0.16280 1.14350 1.000 0.0590 c R . .
H5 H Uiso 0.05610 -0.01510 1.14820 1.000 0.0580 c R . .
H6 H Uiso 0.09160 0.10490 1.08040 1.000 0.0440 c R . .
H10 H Uiso 0.39440 0.32290 0.87580 1.000 0.0340 c R . .
H13 H Uiso 0.10480 0.38390 0.98840 1.000 0.0520 c R . .
H14 H Uiso 0.10880 0.22510 1.02290 1.000 0.0500 c R . .
H15 H Uiso 0.48950 -0.10980 0.91720 1.000 0.0390 c R . .
H16A H Uiso 0.34280 -0.25280 0.97840 1.000 0.0700 c R . .
H16B H Uiso 0.42590 -0.26970 0.92010 1.000 0.0700 c R . .
H16C H Uiso 0.29630 -0.20560 0.91810 1.000 0.0700 c R . .
H17A H Uiso 0.62770 -0.09660 0.99520 1.000 0.0800 c R . .
H17B H Uiso 0.61860 -0.20860 0.97950 1.000 0.0800 c R . .
H17C H Uiso 0.54000 -0.16680 1.03430 1.000 0.0800 c R . .
H18A H Uiso 1.01130 -0.35820 0.84100 1.000 0.0780 c R . .
H18B H Uiso 1.13740 -0.29190 0.85000 1.000 0.0780 c R . .
H18C H Uiso 1.08180 -0.31100 0.78560 1.000 0.0780 c R . .
H20 H Uiso 0.87940 -0.23060 0.75490 1.000 0.0470 c R . .
H22A H Uiso 0.62590 -0.07520 0.75620 1.000 0.0930 c R . .
H22B H Uiso 0.71680 -0.13460 0.71230 1.000 0.0930 c R . .
H22C H Uiso 0.74600 -0.02330 0.72450 1.000 0.0930 c R . .
H25A H Uiso 0.81920 -0.00660 0.95880 1.000 0.0800 c R . .
H25B H Uiso 0.94450 0.04650 0.93240 1.000 0.0800 c R . .
H25C H Uiso 0.96200 -0.04840 0.97120 1.000 0.0800 c R . .
H26 H Uiso 1.03510 -0.17140 0.91130 1.000 0.0430 c R . .
H28 H Uiso 0.83290 0.11880 0.80610 1.000 0.0420 c R . .
H32A H Uiso 0.85320 0.27720 0.89390 1.000 0.0810 c R . .
H32B H Uiso 0.94540 0.36860 0.88370 1.000 0.0810 c R . .
H32C H Uiso 0.97940 0.26820 0.85310 1.000 0.0810 c R . .
H33 H Uiso 0.93120 0.46110 0.79670 1.000 0.0480 c R . .
H35A H Uiso 0.92600 0.54670 0.69640 1.000 0.0950 c R . .
H35B H Uiso 0.80740 0.60240 0.72680 1.000 0.0950 c R . .
H35C H Uiso 0.78630 0.55020 0.66520 1.000 0.0950 c R . .
H36 H Uiso 0.64280 0.41960 0.68120 1.000 0.0460 c R . .
H38A H Uiso 0.48020 0.24220 0.74830 1.000 0.0740 c R . .
H38B H Uiso 0.58230 0.19270 0.70480 1.000 0.0740 c R . .
H38C H Uiso 0.50560 0.28760 0.68510 1.000 0.0740 c 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
Pt1 0.0243(1) 0.0270(1) 0.0243(1) -0.0019(1) 0.0013(1) 0.0036(1)
O1 0.032(3) 0.032(3) 0.033(3) 0.000(2) 0.006(2) 0.003(2)
O2 0.027(3) 0.028(3) 0.032(3) 0.004(2) 0.009(2) 0.005(2)
N1 0.026(3) 0.031(4) 0.030(3) -0.003(2) 0.004(3) 0.002(3)
N2 0.028(3) 0.029(3) 0.029(3) -0.003(3) 0.003(3) 0.001(3)
N3 0.090(6) 0.035(4) 0.063(5) 0.005(4) 0.001(5) 0.025(4)
C1 0.020(4) 0.043(5) 0.020(4) -0.005(3) -0.003(3) 0.001(3)
C2 0.030(4) 0.036(4) 0.034(4) 0.002(3) -0.003(4) -0.007(4)
C3 0.042(5) 0.038(5) 0.036(4) 0.002(3) 0.001(4) -0.009(4)
C4 0.057(6) 0.054(5) 0.036(4) -0.003(4) 0.011(4) -0.023(5)
C5 0.037(5) 0.065(6) 0.043(5) -0.005(4) 0.016(4) -0.003(5)
C6 0.035(5) 0.044(5) 0.030(4) 0.001(3) 0.004(3) 0.000(4)
C7 0.027(4) 0.039(4) 0.031(4) -0.005(3) 0.002(3) -0.004(3)
C8 0.035(4) 0.029(4) 0.023(4) -0.007(3) -0.003(3) 0.005(3)
C9 0.028(4) 0.026(4) 0.025(4) -0.012(3) -0.007(3) 0.010(3)
C10 0.028(4) 0.035(4) 0.022(4) -0.008(3) -0.007(3) 0.007(3)
C11 0.037(5) 0.035(5) 0.023(4) -0.001(3) -0.005(3) 0.010(3)
C12 0.044(5) 0.053(6) 0.037(5) -0.009(4) -0.006(4) 0.019(4)
C13 0.034(5) 0.053(5) 0.042(5) -0.015(4) 0.000(4) 0.018(4)
C14 0.039(5) 0.050(5) 0.036(4) -0.005(4) 0.009(4) 0.005(4)
C15 0.034(4) 0.027(4) 0.036(4) 0.002(3) 0.005(3) -0.002(3)
C16 0.050(6) 0.035(5) 0.056(5) -0.010(4) 0.016(5) -0.009(4)
C17 0.047(6) 0.059(5) 0.053(5) 0.000(4) -0.004(4) 0.014(4)
C18 0.062(7) 0.031(5) 0.063(5) 0.006(4) 0.020(5) 0.015(4)
C19 0.037(4) 0.033(4) 0.039(4) 0.010(3) 0.011(4) 0.003(4)
C20 0.048(5) 0.028(4) 0.042(5) -0.004(3) 0.016(4) 0.005(4)
C21 0.040(5) 0.040(4) 0.031(4) -0.005(4) -0.001(3) -0.005(4)
C22 0.079(8) 0.066(7) 0.041(5) -0.011(4) -0.018(5) 0.023(5)
C23 0.032(4) 0.022(4) 0.031(4) 0.006(3) 0.010(3) 0.005(3)
C24 0.029(4) 0.037(4) 0.029(4) 0.003(3) 0.002(3) -0.002(3)
C25 0.063(6) 0.052(5) 0.044(5) -0.015(4) -0.013(5) 0.017(5)
C26 0.030(4) 0.035(4) 0.042(4) 0.009(3) 0.002(4) 0.006(4)
C27 0.029(5) 0.032(4) 0.024(4) 0.000(3) -0.001(3) 0.002(3)
C28 0.030(4) 0.036(4) 0.038(4) 0.007(4) 0.009(3) 0.009(4)
C29 0.032(4) 0.029(4) 0.023(4) 0.002(3) 0.001(3) 0.004(3)
C30 0.030(4) 0.028(4) 0.031(4) -0.002(3) 0.006(4) 0.009(3)
C31 0.041(5) 0.033(4) 0.028(4) -0.003(3) 0.003(3) 0.002(4)
C32 0.055(6) 0.058(6) 0.049(5) 0.002(4) -0.009(5) -0.007(5)
C33 0.038(5) 0.039(5) 0.044(5) -0.008(4) 0.001(4) -0.003(4)
C34 0.051(6) 0.035(5) 0.032(4) 0.001(3) 0.005(4) 0.007(4)
C35 0.070(7) 0.046(6) 0.074(7) 0.013(5) -0.005(6) -0.013(5)
C36 0.036(5) 0.041(5) 0.038(4) 0.002(4) -0.006(3) 0.001(4)
C37 0.038(5) 0.036(4) 0.034(4) 0.000(3) -0.002(4) -0.001(4)
C38 0.053(6) 0.049(5) 0.046(5) 0.008(4) -0.021(5) -0.011(4)
#===============================================================================
# 10. MOLECULAR GEOMETRY
_geom_special_details
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.082(5) . . yes
Pt1 O2 2.030(4) . . yes
Pt1 C1 1.957(7) . . yes
Pt1 C9 1.999(7) . . yes
O1 C27 1.275(9) . . yes
O2 C29 1.295(8) . . yes
N1 C1 1.375(9) . . yes
N1 C7 1.400(9) . . yes
N1 C8 1.436(9) . . yes
N2 C1 1.323(9) . . yes
N2 C2 1.405(9) . . yes
N2 C15 1.478(9) . . yes
N3 C12 1.161(12) . . yes
C2 C3 1.397(11) . . no
C2 C7 1.419(11) . . no
C3 C4 1.396(11) . . no
C4 C5 1.413(14) . . no
C5 C6 1.362(12) . . no
C6 C7 1.387(10) . . no
C8 C9 1.383(10) . . no
C8 C14 1.364(11) . . no
C9 C10 1.370(10) . . no
C10 C11 1.393(10) . . no
C11 C12 1.430(12) . . no
C11 C13 1.356(10) . . no
C13 C14 1.389(12) . . no
C15 C16 1.544(11) . . no
C15 C17 1.523(12) . . no
C18 C19 1.502(11) . . no
C19 C20 1.380(12) . . no
C19 C26 1.381(10) . . no
C20 C21 1.381(11) . . no
C21 C22 1.526(12) . . no
C21 C23 1.392(10) . . no
C23 C24 1.404(10) . . no
C23 C27 1.499(10) . . no
C24 C25 1.512(11) . . no
C24 C26 1.366(10) . . no
C27 C28 1.398(11) . . no
C28 C29 1.392(11) . . no
C29 C30 1.504(10) . . no
C30 C31 1.390(11) . . no
C30 C37 1.410(10) . . no
C31 C32 1.503(12) . . no
C31 C33 1.400(11) . . no
C33 C34 1.382(12) . . no
C34 C35 1.528(12) . . no
C34 C36 1.378(12) . . no
C36 C37 1.394(11) . . no
C37 C38 1.475(12) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C10 H10 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 1.0000 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C20 H20 0.9500 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26 0.9500 . . no
C28 H28 0.9500 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C33 H33 0.9500 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36 0.9500 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O2 89.26(17) . . . yes
O1 Pt1 C1 100.0(2) . . . yes
O1 Pt1 C9 175.8(2) . . . yes
O2 Pt1 C1 169.3(2) . . . yes
O2 Pt1 C9 89.9(2) . . . yes
C1 Pt1 C9 80.4(3) . . . yes
Pt1 O1 C27 125.1(4) . . . yes
Pt1 O2 C29 127.4(4) . . . yes
C1 N1 C7 110.0(6) . . . yes
C1 N1 C8 116.3(6) . . . yes
C7 N1 C8 133.2(6) . . . yes
C1 N2 C2 110.1(6) . . . yes
C1 N2 C15 124.9(5) . . . yes
C2 N2 C15 125.1(6) . . . yes
Pt1 C1 N1 115.3(5) . . . yes
Pt1 C1 N2 136.4(5) . . . yes
N1 C1 N2 108.0(6) . . . yes
N2 C2 C3 133.0(7) . . . yes
N2 C2 C7 106.8(6) . . . yes
C3 C2 C7 120.1(7) . . . no
C2 C3 C4 118.7(8) . . . no
C3 C4 C5 119.6(8) . . . no
C4 C5 C6 122.4(8) . . . no
C5 C6 C7 118.3(8) . . . no
N1 C7 C2 104.8(6) . . . yes
N1 C7 C6 134.3(7) . . . yes
C2 C7 C6 120.9(7) . . . no
N1 C8 C9 111.6(6) . . . yes
N1 C8 C14 125.6(7) . . . yes
C9 C8 C14 122.8(7) . . . no
Pt1 C9 C8 116.1(5) . . . yes
Pt1 C9 C10 125.9(5) . . . yes
C8 C9 C10 117.8(6) . . . no
C9 C10 C11 120.6(6) . . . no
C10 C11 C12 118.5(7) . . . no
C10 C11 C13 119.8(7) . . . no
C12 C11 C13 121.6(7) . . . no
N3 C12 C11 177.1(9) . . . yes
C11 C13 C14 120.9(7) . . . no
C8 C14 C13 118.0(8) . . . no
N2 C15 C16 112.2(7) . . . yes
N2 C15 C17 111.4(6) . . . yes
C16 C15 C17 113.2(6) . . . no
C18 C19 C20 120.9(7) . . . no
C18 C19 C26 121.8(7) . . . no
C20 C19 C26 117.3(7) . . . no
C19 C20 C21 122.0(7) . . . no
C20 C21 C22 120.5(7) . . . no
C20 C21 C23 119.0(7) . . . no
C22 C21 C23 120.5(7) . . . no
C21 C23 C24 120.2(7) . . . no
C21 C23 C27 120.2(6) . . . no
C24 C23 C27 119.6(6) . . . no
C23 C24 C25 121.4(7) . . . no
C23 C24 C26 117.9(6) . . . no
C25 C24 C26 120.7(7) . . . no
C19 C26 C24 123.5(7) . . . no
O1 C27 C23 114.7(6) . . . yes
O1 C27 C28 126.6(6) . . . yes
C23 C27 C28 118.7(6) . . . no
C27 C28 C29 126.3(7) . . . no
O2 C29 C28 124.9(6) . . . yes
O2 C29 C30 114.9(6) . . . yes
C28 C29 C30 120.2(6) . . . no
C29 C30 C31 120.2(6) . . . no
C29 C30 C37 117.2(6) . . . no
C31 C30 C37 122.6(7) . . . no
C30 C31 C32 124.2(7) . . . no
C30 C31 C33 116.9(7) . . . no
C32 C31 C33 118.9(8) . . . no
C31 C33 C34 122.7(8) . . . no
C33 C34 C35 120.6(8) . . . no
C33 C34 C36 118.4(7) . . . no
C35 C34 C36 121.1(7) . . . no
C34 C36 C37 122.5(7) . . . no
C30 C37 C36 117.0(7) . . . no
C30 C37 C38 122.2(6) . . . no
C36 C37 C38 120.8(6) . . . no
C2 C3 H3 121.00 . . . no
C4 C3 H3 121.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C5 C6 H6 121.00 . . . no
C7 C6 H6 121.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C11 C13 H13 120.00 . . . no
C14 C13 H13 119.00 . . . no
C8 C14 H14 121.00 . . . no
C13 C14 H14 121.00 . . . no
N2 C15 H15 107.00 . . . no
C16 C15 H15 107.00 . . . no
C17 C15 H15 107.00 . . . no
C15 C16 H16A 109.00 . . . no
C15 C16 H16B 109.00 . . . no
C15 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 110.00 . . . no
C15 C17 H17A 109.00 . . . no
C15 C17 H17B 109.00 . . . no
C15 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 110.00 . . . no
H17B C17 H17C 109.00 . . . no
C19 C18 H18A 109.00 . . . no
C19 C18 H18B 109.00 . . . no
C19 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 110.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C21 C22 H22A 110.00 . . . no
C21 C22 H22B 110.00 . . . no
C21 C22 H22C 110.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 110.00 . . . no
H25B C25 H25C 109.00 . . . no
C19 C26 H26 118.00 . . . no
C24 C26 H26 118.00 . . . no
C27 C28 H28 117.00 . . . no
C29 C28 H28 117.00 . . . no
C31 C32 H32A 109.00 . . . no
C31 C32 H32B 109.00 . . . no
C31 C32 H32C 109.00 . . . no
H32A C32 H32B 110.00 . . . no
H32A C32 H32C 110.00 . . . no
H32B C32 H32C 109.00 . . . no
C31 C33 H33 119.00 . . . no
C34 C33 H33 119.00 . . . no
C34 C35 H35A 109.00 . . . no
C34 C35 H35B 109.00 . . . no
C34 C35 H35C 109.00 . . . no
H35A C35 H35B 110.00 . . . no
H35A C35 H35C 110.00 . . . no
H35B C35 H35C 109.00 . . . no
C34 C36 H36 119.00 . . . no
C37 C36 H36 119.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 110.00 . . . no
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
O2 Pt1 O1 C27 6.8(5) . . . . no
C1 Pt1 O1 C27 -167.8(5) . . . . no
O1 Pt1 O2 C29 -5.1(5) . . . . no
C9 Pt1 O2 C29 170.8(6) . . . . no
O1 Pt1 C1 N1 171.2(5) . . . . no
C9 Pt1 C1 N1 -4.6(5) . . . . no
O1 Pt1 C1 N2 -1.0(8) . . . . no
C9 Pt1 C1 N2 -176.8(8) . . . . no
C1 Pt1 C9 C8 4.4(5) . . . . no
O2 Pt1 C9 C10 4.7(6) . . . . no
C1 Pt1 C9 C10 180.0(7) . . . . no
O2 Pt1 C9 C8 -170.9(5) . . . . no
Pt1 O1 C27 C23 176.3(4) . . . . no
Pt1 O1 C27 C28 -4.9(10) . . . . no
Pt1 O2 C29 C30 -178.9(4) . . . . no
Pt1 O2 C29 C28 1.1(10) . . . . no
C1 N1 C8 C9 -0.5(9) . . . . no
C7 N1 C1 N2 5.4(8) . . . . no
C8 N1 C1 N2 178.5(6) . . . . no
C8 N1 C7 C6 4.7(14) . . . . no
C1 N1 C7 C6 176.3(8) . . . . no
C7 N1 C8 C9 170.7(7) . . . . no
C1 N1 C8 C14 178.4(7) . . . . no
C7 N1 C1 Pt1 -169.0(5) . . . . no
C8 N1 C1 Pt1 4.2(8) . . . . no
C8 N1 C7 C2 -174.9(7) . . . . no
C7 N1 C8 C14 -10.5(13) . . . . no
C1 N1 C7 C2 -3.3(8) . . . . no
C15 N2 C1 Pt1 -12.5(11) . . . . no
C2 N2 C1 Pt1 167.4(6) . . . . no
C2 N2 C1 N1 -5.2(8) . . . . no
C2 N2 C15 C17 -73.8(9) . . . . no
C1 N2 C15 C16 -125.9(7) . . . . no
C2 N2 C15 C16 54.2(9) . . . . no
C1 N2 C15 C17 106.1(8) . . . . no
C1 N2 C2 C7 3.1(8) . . . . no
C15 N2 C1 N1 174.9(6) . . . . no
C1 N2 C2 C3 -171.9(8) . . . . no
C15 N2 C2 C7 -177.0(6) . . . . no
C15 N2 C2 C3 8.0(13) . . . . no
N2 C2 C7 N1 0.2(8) . . . . no
C7 C2 C3 C4 2.2(12) . . . . no
N2 C2 C3 C4 176.7(8) . . . . no
C3 C2 C7 N1 176.0(7) . . . . no
N2 C2 C7 C6 -179.5(7) . . . . no
C3 C2 C7 C6 -3.7(11) . . . . no
C2 C3 C4 C5 0.2(12) . . . . no
C3 C4 C5 C6 -1.3(13) . . . . no
C4 C5 C6 C7 -0.1(13) . . . . no
C5 C6 C7 N1 -176.9(8) . . . . no
C5 C6 C7 C2 2.6(11) . . . . no
N1 C8 C9 Pt1 -3.3(8) . . . . no
C9 C8 C14 C13 -2.1(12) . . . . no
C14 C8 C9 Pt1 177.8(6) . . . . no
N1 C8 C14 C13 179.1(7) . . . . no
N1 C8 C9 C10 -179.3(6) . . . . no
C14 C8 C9 C10 1.8(11) . . . . no
C8 C9 C10 C11 0.5(10) . . . . no
Pt1 C9 C10 C11 -175.0(5) . . . . no
C9 C10 C11 C13 -2.4(11) . . . . no
C9 C10 C11 C12 177.5(7) . . . . no
C10 C11 C13 C14 2.1(11) . . . . no
C12 C11 C13 C14 -177.8(8) . . . . no
C11 C13 C14 C8 0.1(12) . . . . no
C26 C19 C20 C21 1.0(12) . . . . no
C18 C19 C26 C24 -178.8(7) . . . . no
C18 C19 C20 C21 179.7(8) . . . . no
C20 C19 C26 C24 -0.1(12) . . . . no
C19 C20 C21 C23 -3.0(12) . . . . no
C19 C20 C21 C22 175.7(8) . . . . no
C20 C21 C23 C27 -177.0(7) . . . . no
C22 C21 C23 C24 -174.6(7) . . . . no
C22 C21 C23 C27 4.4(11) . . . . no
C20 C21 C23 C24 4.1(11) . . . . no
C21 C23 C24 C25 177.6(7) . . . . no
C21 C23 C27 C28 -82.9(9) . . . . no
C24 C23 C27 O1 -85.0(8) . . . . no
C24 C23 C27 C28 96.1(8) . . . . no
C21 C23 C27 O1 96.1(8) . . . . no
C21 C23 C24 C26 -3.2(11) . . . . no
C27 C23 C24 C26 177.9(7) . . . . no
C27 C23 C24 C25 -1.4(11) . . . . no
C25 C24 C26 C19 -179.6(8) . . . . no
C23 C24 C26 C19 1.2(11) . . . . no
O1 C27 C28 C29 -1.7(12) . . . . no
C23 C27 C28 C29 177.1(7) . . . . no
C27 C28 C29 C30 -176.1(7) . . . . no
C27 C28 C29 O2 3.9(12) . . . . no
O2 C29 C30 C31 109.6(8) . . . . no
O2 C29 C30 C37 -68.9(8) . . . . no
C28 C29 C30 C31 -70.4(9) . . . . no
C28 C29 C30 C37 111.1(8) . . . . no
C29 C30 C31 C32 3.6(11) . . . . no
C29 C30 C31 C33 -175.8(7) . . . . no
C37 C30 C31 C32 -177.9(7) . . . . no
C37 C30 C31 C33 2.6(11) . . . . no
C29 C30 C37 C36 175.9(6) . . . . no
C29 C30 C37 C38 -6.8(10) . . . . no
C31 C30 C37 C36 -2.6(11) . . . . no
C31 C30 C37 C38 174.7(7) . . . . no
C30 C31 C33 C34 -1.1(12) . . . . no
C32 C31 C33 C34 179.4(8) . . . . no
C31 C33 C34 C35 -179.6(8) . . . . no
C31 C33 C34 C36 -0.3(13) . . . . no
C33 C34 C36 C37 0.4(12) . . . . no
C35 C34 C36 C37 179.6(7) . . . . no
C34 C36 C37 C30 1.0(11) . . . . no
C34 C36 C37 C38 -176.3(7) . . . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C10 H10 O2 0.9500 2.4200 2.949(8) 115.00 . yes
C15 H15 O1 1.0000 2.2600 3.100(8) 141.00 . yes
C38 H38A O2 0.9800 2.5600 3.121(8) 117.00 . yes
# Loop Mechanism for Extra Tables(s)
_iucr_refine_instructions_details
;
TITL AT202A2
CELL 0.71073 10.2510 13.9000 22.8720 90.0000 90.0000 90.0000
ZERR 4 0.0021 0.0006 0.0029 0.00 0.00 0.00
LATT -1
SYMM 1/2 - X, - Y, 1/2 + Z
SYMM 1/2 + X, 1/2 - Y, - Z
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H N O Pt
UNIT 152 148 12 8 4
MERG 2
L.S. 18
ACTA
BOND $H
FMAP -2
PLAN 10
LIST 4
SIZE 0.297 0.307 0.342
CONF
WGHT 0.048700 0.312000
FVAR 0.285980
TEMP -75
C1 1 0.368333 0.034430 0.956890 11.000000 0.019990 0.042640 =
0.019660 -0.005030 -0.003120 0.001020
C2 1 0.289519 -0.060852 1.027296 11.000000 0.030410 0.036210 =
0.034270 0.002330 -0.003260 -0.006510
C3 1 0.269241 -0.132792 1.069010 11.000000 0.042170 0.038360 =
0.035920 0.002010 0.000520 -0.009210
AFIX 43
H3 2 0.313962 -0.192498 1.066394 11.000000 -1.200000
AFIX 0
C4 1 0.181958 -0.115116 1.114578 11.000000 0.057200 0.054440 =
0.035630 -0.003160 0.010900 -0.022640
AFIX 43
H4 2 0.166643 -0.162844 1.143505 11.000000 -1.200000
AFIX 0
C5 1 0.116531 -0.025820 1.117423 11.000000 0.037420 0.065350 =
0.042700 -0.005300 0.015690 -0.003240
AFIX 43
H5 2 0.056089 -0.015109 1.148229 11.000000 -1.200000
AFIX 0
C6 1 0.136909 0.045514 1.077618 11.000000 0.034920 0.044030 =
0.030140 0.000540 0.004080 0.000260
AFIX 43
H6 2 0.091563 0.104940 1.080422 11.000000 -1.200000
AFIX 0
C7 1 0.225600 0.029164 1.032865 11.000000 0.026650 0.038620 =
0.031290 -0.005060 0.002360 -0.003850
C8 1 0.257445 0.183797 0.970320 11.000000 0.035010 0.028650 =
0.022780 -0.007160 -0.002910 0.004850
C9 1 0.342452 0.209956 0.926149 11.000000 0.027510 0.025710 =
0.024720 -0.012230 -0.006530 0.010070
C10 1 0.337662 0.302966 0.906394 11.000000 0.027780 0.035260 =
0.022320 -0.007880 -0.007380 0.007330
AFIX 43
H10 2 0.394366 0.322862 0.875847 11.000000 -1.200000
AFIX 0
C11 1 0.250474 0.368598 0.930667 11.000000 0.037270 0.034770 =
0.022850 -0.000650 -0.005230 0.010470
C12 1 0.252859 0.465801 0.910274 11.000000 0.043720 0.052500 =
0.037310 -0.009270 -0.005900 0.019390
C13 1 0.166072 0.339459 0.972821 11.000000 0.033940 0.053220 =
0.042370 -0.014720 -0.000230 0.018480
AFIX 43
H13 2 0.104845 0.383906 0.988395 11.000000 -1.200000
AFIX 0
C14 1 0.168041 0.245629 0.993461 11.000000 0.038590 0.049820 =
0.035930 -0.004900 0.008810 0.004620
AFIX 43
H14 2 0.108822 0.225056 1.022863 11.000000 -1.200000
AFIX 0
C15 1 0.453644 -0.132832 0.955325 11.000000 0.033700 0.027050 =
0.035580 0.001980 0.004710 -0.001730
AFIX 13
H15 2 0.489542 -0.109802 0.917156 11.000000 -1.200000
AFIX 0
C16 1 0.372249 -0.223515 0.941734 11.000000 0.049560 0.034900 =
0.056270 -0.010230 0.016040 -0.009060
AFIX 137
H16A 2 0.342785 -0.252787 0.978409 11.000000 -1.500000
H16B 2 0.425942 -0.269719 0.920093 11.000000 -1.500000
H16C 2 0.296333 -0.205626 0.918070 11.000000 -1.500000
AFIX 0
C17 1 0.570364 -0.152971 0.994579 11.000000 0.046880 0.059220 =
0.053460 0.000430 -0.004440 0.013880
AFIX 137
H17A 2 0.627722 -0.096577 0.995215 11.000000 -1.500000
H17B 2 0.618560 -0.208552 0.979470 11.000000 -1.500000
H17C 2 0.539970 -0.166752 1.034330 11.000000 -1.500000
AFIX 0
C18 1 1.058157 -0.301409 0.826706 11.000000 0.061870 0.031220 =
0.062840 0.005860 0.019620 0.015020
AFIX 137
H18A 2 1.011344 -0.358159 0.841065 11.000000 -1.500000
H18B 2 1.137447 -0.291873 0.849931 11.000000 -1.500000
H18C 2 1.081795 -0.310979 0.785598 11.000000 -1.500000
AFIX 0
C19 1 0.972203 -0.214428 0.832101 11.000000 0.036510 0.032520 =
0.038590 0.010470 0.010850 0.002790
C20 1 0.884573 -0.190948 0.788611 11.000000 0.047690 0.027870 =
0.042460 -0.004290 0.016390 0.004870
AFIX 43
H20 2 0.879399 -0.230581 0.754852 11.000000 -1.200000
AFIX 0
C21 1 0.804085 -0.111471 0.792703 11.000000 0.039500 0.040320 =
0.030830 -0.005070 -0.001290 -0.004950
C22 1 0.715259 -0.083661 0.741872 11.000000 0.079230 0.065800 =
0.040950 -0.011020 -0.018110 0.023190
AFIX 137
H22A 2 0.625903 -0.075166 0.756202 11.000000 -1.500000
H22B 2 0.716814 -0.134628 0.712275 11.000000 -1.500000
H22C 2 0.746034 -0.023336 0.724507 11.000000 -1.500000
AFIX 0
C23 1 0.807294 -0.056086 0.843426 11.000000 0.032290 0.022270 =
0.031300 0.005510 0.009810 0.005420
C24 1 0.897087 -0.077314 0.887950 11.000000 0.028710 0.037010 =
0.028890 0.003370 0.002280 -0.001650
C25 1 0.906527 -0.016084 0.942404 11.000000 0.062760 0.052510 =
0.044360 -0.015240 -0.012630 0.016670
AFIX 137
H25A 2 0.819182 -0.006594 0.958839 11.000000 -1.500000
H25B 2 0.944561 0.046484 0.932430 11.000000 -1.500000
H25C 2 0.961959 -0.048444 0.971247 11.000000 -1.500000
AFIX 0
C26 1 0.975347 -0.155991 0.880945 11.000000 0.030040 0.035070 =
0.042070 0.008740 0.002360 0.005680
AFIX 43
H26 2 1.035136 -0.171357 0.911276 11.000000 -1.200000
AFIX 0
C27 1 0.716431 0.027609 0.850348 11.000000 0.028720 0.032430 =
0.024430 0.000380 -0.001440 0.001810
C28 1 0.750560 0.115658 0.825108 11.000000 0.030160 0.036160 =
0.038120 0.007250 0.008840 0.008530
AFIX 43
H28 2 0.832867 0.118794 0.806115 11.000000 -1.200000
AFIX 0
C29 1 0.675655 0.199230 0.825095 11.000000 0.032480 0.028710 =
0.023010 0.001820 0.000570 0.003980
C30 1 0.722026 0.286995 0.792792 11.000000 0.030340 0.028040 =
0.031020 -0.001600 0.005870 0.009030
C31 1 0.828235 0.339063 0.813404 11.000000 0.040590 0.032870 =
0.027770 -0.002990 0.003440 0.001830
C32 1 0.908529 0.310783 0.865561 11.000000 0.054700 0.057740 =
0.048770 0.002160 -0.009060 -0.007440
AFIX 137
H32A 2 0.853210 0.277179 0.893918 11.000000 -1.500000
H32B 2 0.945383 0.368572 0.883716 11.000000 -1.500000
H32C 2 0.979394 0.268142 0.853087 11.000000 -1.500000
AFIX 0
C33 1 0.859972 0.423486 0.783204 11.000000 0.038290 0.038920 =
0.043900 -0.007950 0.001120 -0.002800
AFIX 43
H33 2 0.931167 0.461138 0.796748 11.000000 -1.200000
AFIX 0
C34 1 0.792059 0.454275 0.734548 11.000000 0.050580 0.035300 =
0.032250 0.000830 0.005320 0.007200
C35 1 0.831481 0.546678 0.702919 11.000000 0.070380 0.046020 =
0.073950 0.013410 -0.005440 -0.012880
AFIX 137
H35A 2 0.925980 0.546707 0.696432 11.000000 -1.500000
H35B 2 0.807387 0.602406 0.726841 11.000000 -1.500000
H35C 2 0.786353 0.550166 0.665206 11.000000 -1.500000
AFIX 0
C36 1 0.689440 0.399080 0.714866 11.000000 0.036010 0.040510 =
0.037580 0.002250 -0.006220 0.001290
AFIX 43
H36 2 0.642832 0.419603 0.681202 11.000000 -1.200000
AFIX 0
C37 1 0.651470 0.314194 0.742543 11.000000 0.037630 0.035530 =
0.033580 0.000200 -0.002070 -0.000810
C38 1 0.546053 0.254120 0.718125 11.000000 0.053190 0.048790 =
0.046320 0.008230 -0.021360 -0.010530
AFIX 137
H38A 2 0.480238 0.242156 0.748339 11.000000 -1.500000
H38B 2 0.582312 0.192705 0.704754 11.000000 -1.500000
H38C 2 0.505592 0.287596 0.685062 11.000000 -1.500000
AFIX 0
N1 3 0.274540 0.084987 0.986855 11.000000 0.026090 0.030800 =
0.030110 -0.002740 0.003800 0.002450
N2 3 0.372720 -0.053720 0.978730 11.000000 0.028130 0.028620 =
0.028740 -0.003220 0.002930 0.001420
N3 3 0.260407 0.544795 0.894225 11.000000 0.090140 0.035320 =
0.062730 0.005060 0.001110 0.024640
O1 4 0.612436 0.009072 0.878719 11.000000 0.031700 0.032360 =
0.033190 0.000470 0.005820 0.002770
O2 4 0.564741 0.208970 0.851488 11.000000 0.027270 0.028370 =
0.031740 0.003850 0.008570 0.004810
Pt1 5 0.469963 0.109564 0.900707 11.000000 0.024300 0.026990 =
0.024340 -0.001860 0.001280 0.003590
HKLF 4
END
;
#===END
_database_code_depnum_ccdc_archive 'CCDC 972160'