# Electronic Supplementary Material (ESI) for Metallomics
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Metallomics

_journal_coden_cambridge         1400
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?

_publ_contact_author_email       goran.kaluderovic@chemie.uni-halle.de
_publ_contact_author_name        'Dr Goran Kaluderovic'

_publ_section_title              
;
Platinum(II/IV) complexes containing
ethylenediamine-N,N'-di-2/3-propionate ester ligands
induced caspase dependent apoptosis in cisplatin resistant
colon cancer cells
;
_publ_requested_category         FM
loop_
_publ_author_name
G.Kaluderovic
S.Mijatovic
B.Zmejkovski
M.Bulatovic
;
S.Gomez-Ruiz
;
M.Mojic
Steinborn
D.Miljkovic
H.Schmidt
S.Stosic-Grujicic
;
T.Sabo
;
D.Maksimovic-Ivanic

# Attachment '- 3a.cif'

data_p212121
_database_code_depnum_ccdc_archive 'CCDC 855121'
#TrackingRef '- 3a.cif'

_audit_creation_date             2008-06-09T09:20:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C18 H32 Cl4 N2 O4 Pt'
_chemical_formula_weight         677.35
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.8935(2)
_cell_length_b                   14.4989(2)
_cell_length_c                   15.1823(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2397.95(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    17729
_cell_measurement_theta_min      2.6571
_cell_measurement_theta_max      32.4359

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.79542
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0099930726
_diffrn_orient_matrix_ub_12      0.035422559
_diffrn_orient_matrix_ub_13      0.0312901274
_diffrn_orient_matrix_ub_21      0.018187928
_diffrn_orient_matrix_ub_22      -0.0333347037
_diffrn_orient_matrix_ub_23      0.0314825419
_diffrn_orient_matrix_ub_31      0.0616285743
_diffrn_orient_matrix_ub_32      0.0041513064
_diffrn_orient_matrix_ub_33      -0.0142817572
_diffrn_measurement_device_type  'ccd xcalibur s'
_diffrn_measurement_method       '\w scans and \f scans'
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.059
_diffrn_reflns_number            84425
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7306
_reflns_number_gt                6022
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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^)+(0.0458P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7306
_refine_ls_number_parameters     212
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(7)
_refine_diff_density_max         3.762
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.189

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.017112(19) 0.867469(14) 0.801301(14) 0.02352(6) Uani 1 1 d . . .
Cl1 Cl 0.16964(15) 0.96166(10) 0.74644(11) 0.0336(4) Uani 1 1 d . . .
Cl2 Cl -0.07908(13) 0.86823(14) 0.66582(9) 0.0358(3) Uani 1 1 d . . .
Cl3 Cl -0.08952(15) 0.99631(10) 0.84691(11) 0.0331(4) Uani 1 1 d . . .
Cl4 Cl 0.11359(14) 0.85590(10) 0.93654(9) 0.0300(3) Uani 1 1 d . . .
O1 O 0.2158(4) 0.7675(3) 0.6078(3) 0.0326(10) Uani 1 1 d . . .
O2 O 0.3980(4) 0.8064(3) 0.6682(3) 0.0379(6) Uani 1 1 d . . .
O3 O -0.2264(4) 0.8521(3) 0.9903(3) 0.0331(10) Uani 1 1 d . . .
O4 O -0.3752(5) 0.9146(4) 0.9066(3) 0.0491(7) Uani 1 1 d . . .
N1 N 0.1083(5) 0.7468(3) 0.7622(3) 0.0263(11) Uani 1 1 d D . .
N2 N -0.1167(5) 0.7768(3) 0.8500(3) 0.0238(10) Uani 1 1 d D . .
C1 C 0.0495(6) 0.6711(4) 0.8147(4) 0.0309(14) Uani 1 1 d . . .
H1A H 0.0778 0.6735 0.8767 0.037 Uiso 1 1 calc R . .
H1B H 0.0717 0.6102 0.7899 0.037 Uiso 1 1 calc R . .
C2 C -0.0869(6) 0.6852(4) 0.8103(5) 0.0320(14) Uani 1 1 d . . .
H2A H -0.1147 0.6833 0.7482 0.038 Uiso 1 1 calc R . .
H2B H -0.1295 0.6355 0.8431 0.038 Uiso 1 1 calc R . .
C3 C 0.2468(6) 0.7494(4) 0.7635(4) 0.0265(13) Uani 1 1 d . . .
H3 H 0.2752 0.7978 0.8058 0.032 Uiso 1 1 calc R . .
C4 C 0.3037(6) 0.6577(4) 0.7875(4) 0.0298(14) Uani 1 1 d . . .
H4A H 0.2807 0.6415 0.848 0.045 Uiso 1 1 calc R . .
H4B H 0.3932 0.6622 0.7831 0.045 Uiso 1 1 calc R . .
H4C H 0.2739 0.6101 0.747 0.045 Uiso 1 1 calc R . .
C5 C 0.2832(6) 0.7771(4) 0.6696(4) 0.0264(13) Uani 1 1 d . . .
C11 C -0.2486(6) 0.8079(4) 0.8398(4) 0.0267(13) Uani 1 1 d . . .
H11 H -0.2564 0.8489 0.7872 0.032 Uiso 1 1 calc R . .
C12 C -0.3389(6) 0.7265(5) 0.8319(5) 0.0390(16) Uani 1 1 d . . .
H12A H -0.3267 0.6842 0.8815 0.059 Uiso 1 1 calc R . .
H12B H -0.3241 0.6937 0.7765 0.059 Uiso 1 1 calc R . .
H12C H -0.4233 0.7499 0.8328 0.059 Uiso 1 1 calc R . .
C13 C -0.2791(5) 0.8612(5) 0.9222(4) 0.0277(12) Uani 1 1 d . . .
C6 C 0.4465(6) 0.8366(4) 0.5816(5) 0.0379(6) Uani 1 1 d D . .
H6 H 0.4242 0.7925 0.5336 0.045 Uiso 1 1 calc R . .
C7 C 0.5841(6) 0.8450(4) 0.5925(5) 0.0379(6) Uani 1 1 d D . .
H7A H 0.6267 0.8382 0.5353 0.045 Uiso 1 1 calc R . .
H7B H 0.6158 0.7982 0.6341 0.045 Uiso 1 1 calc R . .
C8 C 0.6000(6) 0.9425(4) 0.6294(5) 0.0379(6) Uani 1 1 d D . .
H8A H 0.6195 0.9397 0.693 0.045 Uiso 1 1 calc R . .
H8B H 0.6682 0.9743 0.5988 0.045 Uiso 1 1 calc R . .
C9 C 0.4842(6) 0.9930(4) 0.6155(4) 0.0379(6) Uani 1 1 d D . .
H9A H 0.4999 1.0515 0.5838 0.045 Uiso 1 1 calc R . .
H9B H 0.4451 1.0074 0.6727 0.045 Uiso 1 1 calc R . .
C10 C 0.4032(6) 0.9318(4) 0.5621(5) 0.0379(6) Uani 1 1 d D . .
H10A H 0.3162 0.9395 0.5796 0.045 Uiso 1 1 calc R . .
H10B H 0.4114 0.9458 0.4986 0.045 Uiso 1 1 calc R . .
C14 C -0.4167(7) 0.9779(5) 0.9769(5) 0.0491(7) Uani 1 1 d D . .
H14 H -0.3696 0.9699 1.0329 0.059 Uiso 1 1 calc R . .
C15 C -0.4072(7) 1.0739(5) 0.9405(5) 0.0491(7) Uani 1 1 d D . .
H15A H -0.3999 1.1196 0.9886 0.059 Uiso 1 1 calc R . .
H15B H -0.3351 1.0797 0.9012 0.059 Uiso 1 1 calc R . .
C16 C -0.5233(6) 1.0880(5) 0.8903(5) 0.0491(7) Uani 1 1 d D . .
H16A H -0.5519 1.1525 0.8964 0.059 Uiso 1 1 calc R . .
H16B H -0.5104 1.0747 0.827 0.059 Uiso 1 1 calc R . .
C17 C -0.6103(7) 1.0266(5) 0.9264(5) 0.0491(7) Uani 1 1 d D . .
H17A H -0.6503 0.9917 0.8782 0.059 Uiso 1 1 calc R . .
H17B H -0.6746 1.0622 0.9575 0.059 Uiso 1 1 calc R . .
C18 C -0.5530(7) 0.9613(6) 0.9884(5) 0.0491(7) Uani 1 1 d D . .
H18A H -0.5748 0.8968 0.9734 0.059 Uiso 1 1 calc R . .
H18B H -0.5789 0.9741 1.0497 0.059 Uiso 1 1 calc R . .
H1N H 0.084(5) 0.735(4) 0.7016(17) 0.017(13) Uiso 1 1 d D . .
H2N H -0.098(7) 0.780(5) 0.9127(17) 0.05(2) Uiso 1 1 d D . .

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 0.03163(11) 0.01601(8) 0.02292(9) 0.00487(9) -0.00310(9) -0.00084(9)
Cl1 0.0345(8) 0.0201(7) 0.0462(10) 0.0097(7) 0.0025(7) -0.0022(6)
Cl2 0.0313(7) 0.0527(9) 0.0234(6) 0.0137(8) -0.0004(5) 0.0020(9)
Cl3 0.0375(9) 0.0197(7) 0.0420(9) 0.0057(6) 0.0050(7) 0.0054(6)
Cl4 0.0409(8) 0.0243(7) 0.0247(6) -0.0040(6) -0.0091(6) 0.0053(6)
O1 0.036(3) 0.035(3) 0.027(2) 0.002(2) 0.000(2) -0.004(2)
O2 0.0382(15) 0.0303(13) 0.0451(14) 0.0046(11) 0.0023(12) -0.0004(11)
O3 0.048(3) 0.032(3) 0.019(2) -0.0013(18) 0.0037(18) -0.002(2)
O4 0.0492(17) 0.0520(18) 0.0463(16) 0.0003(13) 0.0033(13) -0.0054(14)
N1 0.037(3) 0.021(2) 0.021(2) 0.003(2) -0.003(2) -0.001(2)
N2 0.040(3) 0.017(2) 0.014(2) -0.0006(18) 0.001(2) -0.004(2)
C1 0.041(4) 0.017(3) 0.034(4) 0.004(2) 0.004(3) -0.002(2)
C2 0.049(4) 0.014(2) 0.032(3) -0.010(3) 0.004(3) -0.005(2)
C3 0.033(3) 0.023(3) 0.023(3) 0.001(2) 0.003(2) 0.001(2)
C4 0.037(3) 0.024(3) 0.028(3) 0.004(2) 0.001(3) 0.003(2)
C5 0.038(4) 0.020(3) 0.022(3) -0.002(2) 0.000(2) 0.000(2)
C11 0.033(3) 0.028(3) 0.019(3) -0.001(2) 0.002(2) -0.008(3)
C12 0.035(4) 0.044(4) 0.038(4) -0.010(3) -0.002(3) -0.012(3)
C13 0.032(3) 0.026(3) 0.025(3) 0.002(3) 0.006(2) -0.011(3)
C6 0.0382(15) 0.0303(13) 0.0451(14) 0.0046(11) 0.0023(12) -0.0004(11)
C7 0.0382(15) 0.0303(13) 0.0451(14) 0.0046(11) 0.0023(12) -0.0004(11)
C8 0.0382(15) 0.0303(13) 0.0451(14) 0.0046(11) 0.0023(12) -0.0004(11)
C9 0.0382(15) 0.0303(13) 0.0451(14) 0.0046(11) 0.0023(12) -0.0004(11)
C10 0.0382(15) 0.0303(13) 0.0451(14) 0.0046(11) 0.0023(12) -0.0004(11)
C14 0.0492(17) 0.0520(18) 0.0463(16) 0.0003(13) 0.0033(13) -0.0054(14)
C15 0.0492(17) 0.0520(18) 0.0463(16) 0.0003(13) 0.0033(13) -0.0054(14)
C16 0.0492(17) 0.0520(18) 0.0463(16) 0.0003(13) 0.0033(13) -0.0054(14)
C17 0.0492(17) 0.0520(18) 0.0463(16) 0.0003(13) 0.0033(13) -0.0054(14)
C18 0.0492(17) 0.0520(18) 0.0463(16) 0.0003(13) 0.0033(13) -0.0054(14)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Pt1 N1 2.097(5) . ?
Pt1 N2 2.098(5) . ?
Pt1 Cl3 2.3062(15) . ?
Pt1 Cl1 2.3064(15) . ?
Pt1 Cl2 2.3084(14) . ?
Pt1 Cl4 2.3127(14) . ?
O1 C5 1.200(7) . ?
O2 C5 1.320(8) . ?
O2 C6 1.482(8) . ?
O3 C13 1.190(7) . ?
O4 C13 1.324(8) . ?
O4 C14 1.478(9) . ?
N1 C1 1.501(7) . ?
N1 C3 1.510(8) . ?
N1 H1N 0.972(19) . ?
N2 C2 1.494(7) . ?
N2 C11 1.514(8) . ?
N2 H2N 0.98(2) . ?
C1 C2 1.502(9) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.511(8) . ?
C3 C5 1.533(8) . ?
C3 H3 1 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C11 C13 1.507(8) . ?
C11 C12 1.540(8) . ?
C11 H11 1 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C6 C10 1.489(8) . ?
C6 C7 1.513(9) . ?
C6 H6 1 . ?
C7 C8 1.530(8) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C9 1.473(9) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.490(8) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C14 C15 1.502(10) . ?
C14 C18 1.515(9) . ?
C14 H14 1 . ?
C15 C16 1.490(9) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.411(9) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.474(9) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?

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
N1 Pt1 N2 84.6(2) . . ?
N1 Pt1 Cl3 177.59(15) . . ?
N2 Pt1 Cl3 92.98(14) . . ?
N1 Pt1 Cl1 92.89(15) . . ?
N2 Pt1 Cl1 177.48(14) . . ?
Cl3 Pt1 Cl1 89.52(6) . . ?
N1 Pt1 Cl2 88.08(14) . . ?
N2 Pt1 Cl2 90.09(14) . . ?
Cl3 Pt1 Cl2 92.01(6) . . ?
Cl1 Pt1 Cl2 90.14(6) . . ?
N1 Pt1 Cl4 88.61(14) . . ?
N2 Pt1 Cl4 87.56(14) . . ?
Cl3 Pt1 Cl4 91.21(6) . . ?
Cl1 Pt1 Cl4 92.07(6) . . ?
Cl2 Pt1 Cl4 176.11(7) . . ?
C5 O2 C6 116.6(5) . . ?
C13 O4 C14 118.4(5) . . ?
C1 N1 C3 115.9(5) . . ?
C1 N1 Pt1 104.9(4) . . ?
C3 N1 Pt1 116.7(4) . . ?
C1 N1 H1N 105(3) . . ?
C3 N1 H1N 107(3) . . ?
Pt1 N1 H1N 107(3) . . ?
C2 N2 C11 115.4(5) . . ?
C2 N2 Pt1 105.3(4) . . ?
C11 N2 Pt1 115.9(4) . . ?
C2 N2 H2N 113(5) . . ?
C11 N2 H2N 107(5) . . ?
Pt1 N2 H2N 100(5) . . ?
N1 C1 C2 107.4(5) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 108.5(5) . . ?
N2 C2 H2A 110 . . ?
C1 C2 H2A 110 . . ?
N2 C2 H2B 110 . . ?
C1 C2 H2B 110 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C4 113.0(5) . . ?
N1 C3 C5 104.7(5) . . ?
C4 C3 C5 110.4(5) . . ?
N1 C3 H3 109.5 . . ?
C4 C3 H3 109.5 . . ?
C5 C3 H3 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 O2 127.2(6) . . ?
O1 C5 C3 122.6(6) . . ?
O2 C5 C3 110.2(5) . . ?
C13 C11 N2 106.1(5) . . ?
C13 C11 C12 108.5(5) . . ?
N2 C11 C12 112.7(5) . . ?
C13 C11 H11 109.8 . . ?
N2 C11 H11 109.8 . . ?
C12 C11 H11 109.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 O4 127.0(6) . . ?
O3 C13 C11 123.9(6) . . ?
O4 C13 C11 109.0(5) . . ?
O2 C6 C10 109.7(6) . . ?
O2 C6 C7 106.3(6) . . ?
C10 C6 C7 105.1(5) . . ?
O2 C6 H6 111.8 . . ?
C10 C6 H6 111.8 . . ?
C7 C6 H6 111.8 . . ?
C6 C7 C8 103.1(5) . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
C8 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C9 C8 C7 108.1(5) . . ?
C9 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C8 C9 C10 106.8(5) . . ?
C8 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C6 C10 C9 104.8(5) . . ?
C6 C10 H10A 110.8 . . ?
C9 C10 H10A 110.8 . . ?
C6 C10 H10B 110.8 . . ?
C9 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
O4 C14 C15 106.8(6) . . ?
O4 C14 C18 106.5(7) . . ?
C15 C14 C18 104.9(7) . . ?
O4 C14 H14 112.7 . . ?
C15 C14 H14 112.7 . . ?
C18 C14 H14 112.7 . . ?
C16 C15 C14 104.9(6) . . ?
C16 C15 H15A 110.8 . . ?
C14 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.8 . . ?
C17 C16 C15 106.6(6) . . ?
C17 C16 H16A 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 C18 111.6(6) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108 . . ?
C17 C18 C14 103.9(6) . . ?
C17 C18 H18A 111 . . ?
C14 C18 H18A 111 . . ?
C17 C18 H18B 111 . . ?
C14 C18 H18B 111 . . ?
H18A C18 H18B 109 . . ?