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


data_global
_journal_name_full               ?
_journal_coden_cambridge         ?
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_address     ?
_publ_contact_author_email       P.Leverett@uws.edu.au
_publ_contact_author_phone       ?
_publ_contact_author_name        'Peter Leverett'

data_11jaw001:
_database_code_depnum_ccdc_archive 'CCDC 888068'
#TrackingRef '[Pt(Phen)(RRDacp)]Pub.cif'

_audit_update_record             
;
2011-09-07 # Formatted by publCIF
;
_audit_creation_date             2011-09-07
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.08.18 svn.r1934, GUI svn.r3819)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H20 N4 Pt, 2(Cl), 1.5(O)'
_chemical_formula_sum            'C17 H24 Cl2 N4 O1.50 Pt'
_chemical_formula_weight         574.39
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   11.4816(9)
_cell_length_b                   6.6860(5)
_cell_length_c                   12.0068(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5590(10)
_cell_angle_gamma                90.00
_cell_volume                     915.68(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      1.8
_exptl_absorpt_coefficient_mu    7.971
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4683
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7114
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.79
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2961
_reflns_number_total             3154
_reflns_threshold_expression     >2\s(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELX-S (Sheldrick, 2008)'
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0174
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0417
_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^ > 2\s(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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.2826(3) 0.658(2) 0.9546(3) 0.0203(8) Uani 1 1 d . . .
H1 H 0.2064 0.6554 0.9738 0.024 Uiso 1 1 calc R . .
C2 C 0.3000(3) 0.6606(18) 0.8413(3) 0.0199(8) Uani 1 1 d . . .
H2 H 0.2356 0.6646 0.7868 0.024 Uiso 1 1 calc R . .
C3 C 0.4108(3) 0.6575(19) 0.8097(3) 0.0200(8) Uani 1 1 d . . .
H3 H 0.4222 0.6528 0.7343 0.024 Uiso 1 1 calc R . .
C4 C 0.5075(3) 0.662(2) 0.8937(3) 0.0173(7) Uani 1 1 d . . .
C5 C 0.4840(3) 0.658(2) 1.0060(3) 0.0161(7) Uani 1 1 d . . .
C6 C 0.5768(3) 0.6605(18) 1.0950(3) 0.0168(7) Uani 1 1 d . . .
C7 C 0.6944(3) 0.663(2) 1.0720(3) 0.0183(8) Uani 1 1 d . . .
C8 C 0.7818(3) 0.654(2) 1.1648(3) 0.0219(8) Uani 1 1 d . . .
H8 H 0.8605 0.6427 1.1543 0.026 Uiso 1 1 calc R . .
C9 C 0.7485(3) 0.663(2) 1.2703(3) 0.0229(9) Uani 1 1 d . . .
H9 H 0.8054 0.6734 1.3317 0.027 Uiso 1 1 calc R . .
C10 C 0.6295(3) 0.656(3) 1.2875(3) 0.0209(8) Uani 1 1 d . . .
H10 H 0.6090 0.6478 1.3600 0.025 Uiso 1 1 calc R . .
C11 C 0.6286(3) 0.6610(18) 0.8721(3) 0.0195(8) Uani 1 1 d . . .
H11 H 0.6462 0.6625 0.7984 0.023 Uiso 1 1 calc R . .
C12 C 0.7173(3) 0.6581(19) 0.9570(3) 0.0201(7) Uani 1 1 d . . .
H12 H 0.7944 0.6526 0.9404 0.024 Uiso 1 1 calc R . .
C13 C 0.2579(4) 0.6891(18) 1.4057(3) 0.028(2) Uani 1 1 d . . .
H13 H 0.2366 0.8305 1.3959 0.033 Uiso 1 1 calc R . .
C14 C 0.1779(4) 0.5674(9) 1.3235(4) 0.0241(11) Uani 1 1 d . . .
H14 H 0.2040 0.4278 1.3260 0.029 Uiso 1 1 calc R . .
C15 C 0.0610(4) 0.5832(9) 1.3713(4) 0.0297(14) Uani 1 1 d . . .
H15A H 0.0089 0.4746 1.3451 0.036 Uiso 1 1 calc R . .
H15B H 0.0228 0.7098 1.3518 0.036 Uiso 1 1 calc R . .
C16 C 0.0987(5) 0.5681(14) 1.4977(5) 0.063(3) Uani 1 1 d . . .
H16A H 0.0527 0.6594 1.5378 0.075 Uiso 1 1 calc R . .
H16B H 0.0859 0.4333 1.5236 0.075 Uiso 1 1 calc R . .
C17 C 0.2283(4) 0.622(2) 1.5197(4) 0.040(3) Uani 1 1 d . . .
H17A H 0.2412 0.7282 1.5745 0.048 Uiso 1 1 calc R . .
H17B H 0.2748 0.5063 1.5462 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.58521(9) 0.6745(5) 0.57686(8) 0.0295(4) Uani 1 1 d . . .
N1 N 0.3720(2) 0.6581(19) 1.0362(2) 0.0159(6) Uani 1 1 d . . .
N2 N 0.5457(2) 0.6623(19) 1.2007(2) 0.0163(7) Uani 1 1 d . . .
N3 N 0.3773(3) 0.662(2) 1.3754(2) 0.0286(9) Uani 1 1 d . . .
H3A H 0.4070 0.5449 1.4032 0.034 Uiso 1 1 calc R . .
H3B H 0.4240 0.7613 1.4045 0.034 Uiso 1 1 calc R . .
N4 N 0.1915(2) 0.654(2) 1.2110(2) 0.0224(7) Uani 1 1 d . . .
H4A H 0.1607 0.7779 1.2043 0.027 Uiso 1 1 calc R . .
H4B H 0.1562 0.5766 1.1558 0.027 Uiso 1 1 calc R . .
Cl2 Cl 0.97988(11) 0.5511(2) 0.80548(11) 0.0316(3) Uani 1 1 d . . .
Pt1 Pt 0.370458(10) 0.66191(4) 1.205004(10) 0.01588(5) Uani 1 1 d . . .
O1W O 1.0177(3) 0.4518(6) 1.0601(3) 0.0318(9) Uani 1 1 d . . .
O2W O 0.1587(7) 0.121(3) 1.4572(7) 0.052(4) Uani 0.50 1 d P . .

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
C1 0.0200(16) 0.020(2) 0.0210(17) 0.012(5) 0.0016(14) 0.003(5)
C2 0.0249(17) 0.015(2) 0.0177(16) -0.008(5) -0.0044(14) 0.002(5)
C3 0.0290(19) 0.017(2) 0.0144(15) 0.002(5) 0.0025(14) 0.010(5)
C4 0.0250(17) 0.010(2) 0.0170(15) -0.004(5) 0.0044(13) -0.003(5)
C5 0.0205(16) 0.0107(18) 0.0166(15) 0.004(5) 0.0005(13) 0.005(5)
C6 0.0183(16) 0.0143(19) 0.0177(15) -0.001(5) 0.0015(13) -0.003(5)
C7 0.0218(16) 0.012(2) 0.0216(16) -0.002(5) 0.0026(14) 0.003(5)
C8 0.0190(16) 0.018(2) 0.0279(18) -0.004(6) 0.0007(14) -0.001(5)
C9 0.0200(17) 0.027(2) 0.0197(16) 0.002(5) -0.0061(14) -0.003(5)
C10 0.0228(17) 0.021(2) 0.0182(16) 0.001(5) -0.0009(14) -0.004(4)
C11 0.0277(18) 0.014(2) 0.0170(15) 0.004(5) 0.0051(14) 0.005(5)
C12 0.0205(16) 0.017(2) 0.0239(17) 0.006(5) 0.0071(14) -0.001(5)
C13 0.025(2) 0.040(8) 0.0181(18) 0.000(3) 0.0025(16) 0.000(3)
C14 0.021(2) 0.034(3) 0.017(2) 0.007(2) 0.0017(18) -0.002(2)
C15 0.019(2) 0.045(4) 0.026(2) 0.009(2) 0.0051(19) 0.002(2)
C16 0.029(3) 0.131(9) 0.030(3) 0.023(4) 0.009(2) 0.004(3)
C17 0.033(2) 0.067(10) 0.019(2) 0.005(3) 0.0018(18) 0.006(3)
Cl1 0.0306(5) 0.0393(11) 0.0173(4) 0.0017(9) -0.0032(4) -0.0042(10)
N1 0.0190(13) 0.0134(16) 0.0154(13) 0.007(4) 0.0015(11) 0.001(5)
N2 0.0141(13) 0.0173(19) 0.0168(13) -0.006(4) -0.0017(11) -0.001(4)
N3 0.0185(15) 0.051(3) 0.0156(14) -0.006(5) -0.0004(12) -0.008(5)
N4 0.0183(14) 0.034(2) 0.0150(14) 0.005(5) 0.0009(11) 0.004(5)
Cl2 0.0326(6) 0.0309(8) 0.0319(6) -0.0025(6) 0.0070(5) -0.0037(6)
Pt1 0.01521(7) 0.01968(9) 0.01247(7) 0.00044(18) 0.00036(5) -0.00069(18)
O1W 0.0317(19) 0.029(2) 0.0340(19) -0.0014(17) -0.0016(16) 0.0000(17)
O2W 0.049(4) 0.053(13) 0.054(4) 0.000(5) 0.008(4) 0.004(5)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 H1 0.9300 . ?
C1 C2 1.398(5) . ?
C1 N1 1.335(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(5) . ?
C4 C5 1.405(4) . ?
C4 C11 1.443(5) . ?
C5 C6 1.420(5) . ?
C5 N1 1.376(4) . ?
C6 C7 1.409(5) . ?
C6 N2 1.357(4) . ?
C7 C8 1.413(5) . ?
C7 C12 1.435(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(5) . ?
C10 H10 0.9300 . ?
C10 N2 1.336(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.356(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9800 . ?
C13 C14 1.507(9) . ?
C13 C17 1.517(8) . ?
C13 N3 1.470(6) . ?
C14 H14 0.9800 . ?
C14 C15 1.522(6) . ?
C14 N4 1.495(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.534(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.524(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
N1 Pt1 2.029(3) . ?
N2 Pt1 2.018(3) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N3 Pt1 2.039(3) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N4 Pt1 2.064(3) . ?

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
C2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C11 124.5(3) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C11 117.9(3) . . ?
C4 C5 C6 120.8(3) . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 C6 116.4(3) . . ?
C7 C6 C5 120.4(3) . . ?
N2 C6 C5 116.7(3) . . ?
N2 C6 C7 122.9(3) . . ?
C6 C7 C8 117.0(3) . . ?
C6 C7 C12 118.2(3) . . ?
C8 C7 C12 124.5(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.6 . . ?
N2 C10 C9 120.7(3) . . ?
N2 C10 H10 119.6 . . ?
C4 C11 H11 119.3 . . ?
C12 C11 C4 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 H13 108.5 . . ?
C14 C13 C17 104.4(7) . . ?
C17 C13 H13 108.5 . . ?
N3 C13 H13 108.5 . . ?
N3 C13 C14 106.6(6) . . ?
N3 C13 C17 119.8(6) . . ?
C13 C14 H14 109.5 . . ?
C13 C14 C15 102.3(4) . . ?
C15 C14 H14 109.5 . . ?
N4 C14 C13 105.3(6) . . ?
N4 C14 H14 109.5 . . ?
N4 C14 C15 120.1(4) . . ?
C14 C15 H15A 111.4 . . ?
C14 C15 H15B 111.4 . . ?
C14 C15 C16 102.0(4) . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 C15 108.4(4) . . ?
C17 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C13 C17 C16 103.2(4) . . ?
C13 C17 H17A 111.1 . . ?
C13 C17 H17B 111.1 . . ?
C16 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Pt1 129.7(2) . . ?
C5 N1 Pt1 112.2(2) . . ?
C6 N2 Pt1 113.1(2) . . ?
C10 N2 C6 119.1(3) . . ?
C10 N2 Pt1 127.7(2) . . ?
C13 N3 H3A 110.0 . . ?
C13 N3 H3B 110.0 . . ?
C13 N3 Pt1 108.5(3) . . ?
H3A N3 H3B 108.4 . . ?
Pt1 N3 H3A 110.0 . . ?
Pt1 N3 H3B 110.0 . . ?
C14 N4 H4A 110.9 . . ?
C14 N4 H4B 110.9 . . ?
C14 N4 Pt1 104.4(3) . . ?
H4A N4 H4B 108.9 . . ?
Pt1 N4 H4A 110.9 . . ?
Pt1 N4 H4B 110.9 . . ?
N1 Pt1 N3 177.2(2) . . ?
N1 Pt1 N4 98.99(11) . . ?
N2 Pt1 N1 81.52(11) . . ?
N2 Pt1 N3 95.80(11) . . ?
N2 Pt1 N4 178.5(6) . . ?
N3 Pt1 N4 83.68(12) . . ?

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
C1 C2 C3 C4 -3.2(19) . . . . ?
C1 N1 Pt1 N2 -179.4(13) . . . . ?
C1 N1 Pt1 N3 164(13) . . . . ?
C1 N1 Pt1 N4 2.0(13) . . . . ?
C2 C1 N1 C5 -1.0(19) . . . . ?
C2 C1 N1 Pt1 178.1(10) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C2 C3 C4 C11 -179.4(13) . . . . ?
C3 C4 C5 C6 179.5(13) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C3 C4 C11 C12 -177.7(13) . . . . ?
C4 C5 C6 C7 -0.8(19) . . . . ?
C4 C5 C6 N2 178.3(13) . . . . ?
C4 C5 N1 C1 1(2) . . . . ?
C4 C5 N1 Pt1 -178.2(11) . . . . ?
C4 C11 C12 C7 -2.4(19) . . . . ?
C5 C4 C11 C12 0(2) . . . . ?
C5 C6 C7 C8 -176.6(12) . . . . ?
C5 C6 C7 C12 -1.8(18) . . . . ?
C5 C6 N2 C10 177.4(14) . . . . ?
C5 C6 N2 Pt1 -0.1(14) . . . . ?
C5 N1 Pt1 N2 -0.2(10) . . . . ?
C5 N1 Pt1 N3 -16(14) . . . . ?
C5 N1 Pt1 N4 -178.8(10) . . . . ?
C6 C5 N1 C1 179.5(12) . . . . ?
C6 C5 N1 Pt1 0.2(15) . . . . ?
C6 C7 C8 C9 -6.3(18) . . . . ?
C6 C7 C12 C11 3.5(18) . . . . ?
C6 N2 Pt1 N1 0.2(9) . . . . ?
C6 N2 Pt1 N3 179.4(10) . . . . ?
C6 N2 Pt1 N4 110(10) . . . . ?
C7 C6 N2 C10 -4(2) . . . . ?
C7 C6 N2 Pt1 179.0(10) . . . . ?
C7 C8 C9 C10 8(2) . . . . ?
C8 C7 C12 C11 177.8(13) . . . . ?
C8 C9 C10 N2 -7(2) . . . . ?
C9 C10 N2 C6 5(2) . . . . ?
C9 C10 N2 Pt1 -178.3(12) . . . . ?
C10 N2 Pt1 N1 -177.0(15) . . . . ?
C10 N2 Pt1 N3 2.2(15) . . . . ?
C10 N2 Pt1 N4 -67(11) . . . . ?
C11 C4 C5 C6 2(2) . . . . ?
C11 C4 C5 N1 -179.8(12) . . . . ?
C12 C7 C8 C9 179.3(12) . . . . ?
C13 C14 C15 C16 -39.4(7) . . . . ?
C13 C14 N4 Pt1 50.8(7) . . . . ?
C13 N3 Pt1 N1 -171(13) . . . . ?
C13 N3 Pt1 N2 172.3(10) . . . . ?
C13 N3 Pt1 N4 -9.1(9) . . . . ?
C14 C13 C17 C16 -31.3(9) . . . . ?
C14 C13 N3 Pt1 39.8(10) . . . . ?
C14 C15 C16 C17 20.5(8) . . . . ?
C14 N4 Pt1 N1 155.9(7) . . . . ?
C14 N4 Pt1 N2 46(11) . . . . ?
C14 N4 Pt1 N3 -23.3(7) . . . . ?
C15 C14 N4 Pt1 165.3(5) . . . . ?
C15 C16 C17 C13 6.3(10) . . . . ?
C17 C13 C14 C15 44.9(7) . . . . ?
C17 C13 C14 N4 171.2(7) . . . . ?
C17 C13 N3 Pt1 157.8(9) . . . . ?
N1 C1 C2 C3 2.1(19) . . . . ?
N1 C5 C6 C7 -179.2(12) . . . . ?
N1 C5 C6 N2 -0.1(18) . . . . ?
N2 C6 C7 C8 4.3(19) . . . . ?
N2 C6 C7 C12 179.1(12) . . . . ?
N3 C13 C14 C15 172.7(7) . . . . ?
N3 C13 C14 N4 -61.1(9) . . . . ?
N3 C13 C17 C16 -150.4(10) . . . . ?
N4 C14 C15 C16 -155.4(7) . . . . ?

# Attachment '[Pt(phen)(SSDach)]Pub.cif'

data_lev005:
_database_code_depnum_ccdc_archive 'CCDC 888069'
#TrackingRef '[Pt(phen)(SSDach)]Pub.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H26 Cl2 N4 O2 Pt'
_chemical_formula_weight         596.42

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2_1

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

_cell_length_a                   11.5777(6)
_cell_length_b                   7.0009(4)
_cell_length_c                   12.5079(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1250(10)
_cell_angle_gamma                90.00
_cell_volume                     1012.31(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3800
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      28.41

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    7.216
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   psi-scans

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       phi
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7844
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         28.41
_reflns_number_total             3800
_reflns_number_gt                3712
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Bruker
_computing_cell_refinement       Bruker
_computing_data_reduction        Bruker
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    Mercury
_computing_publication_material  SHELXL-97

_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^)+(0.0132P)^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_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(7)
_refine_ls_number_reflns         3800
_refine_ls_number_parameters     256
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0154
_refine_ls_wR_factor_ref         0.0387
_refine_ls_wR_factor_gt          0.0385
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Pt Pt 0.874841(8) 0.68660(2) 0.224045(7) 0.01413(4) Uani 1 1 d . . .
N1 N 1.0450(2) 0.6902(13) 0.19459(19) 0.0190(6) Uani 1 1 d . . .
N2 N 0.8597(2) 0.6865(13) 0.06217(18) 0.0177(5) Uani 1 1 d . . .
C1 C 0.7633(3) 0.6885(14) -0.0016(2) 0.0224(7) Uani 1 1 d . . .
H1 H 0.6919 0.6909 0.0289 0.034 Uiso 1 1 calc R . .
C2 C 0.7675(3) 0.6871(13) -0.1133(2) 0.0274(7) Uani 1 1 d . . .
H2 H 0.6991 0.6816 -0.1559 0.041 Uiso 1 1 calc R . .
C3 C 0.8707(3) 0.6936(14) -0.1601(2) 0.0261(8) Uani 1 1 d . . .
H3 H 0.8730 0.6980 -0.2342 0.039 Uiso 1 1 calc R . .
C4 C 0.9747(3) 0.6936(15) -0.0948(2) 0.0220(9) Uani 1 1 d . . .
C12 C 0.9638(2) 0.6936(11) 0.0160(2) 0.0169(7) Uani 1 1 d . . .
C11 C 1.0641(2) 0.6861(13) 0.0875(2) 0.0189(6) Uani 1 1 d . . .
C5 C 1.0882(3) 0.6974(11) -0.1348(3) 0.0251(9) Uani 1 1 d . . .
H5 H 1.0966 0.7037 -0.2083 0.038 Uiso 1 1 calc R . .
C6 C 1.1845(3) 0.6920(18) -0.0661(3) 0.0301(9) Uani 1 1 d . . .
H6 H 1.2574 0.6877 -0.0937 0.045 Uiso 1 1 calc R . .
C7 C 1.1748(3) 0.6930(15) 0.0477(3) 0.0245(8) Uani 1 1 d . . .
C8 C 1.2697(3) 0.6870(14) 0.1226(3) 0.0302(8) Uani 1 1 d . . .
H8 H 1.3448 0.6846 0.0998 0.045 Uiso 1 1 calc R . .
C9 C 1.2501(3) 0.6849(13) 0.2293(3) 0.0306(8) Uani 1 1 d . . .
H9 H 1.3125 0.6822 0.2794 0.046 Uiso 1 1 calc R . .
C10 C 1.1372(2) 0.687(2) 0.2643(2) 0.0256(8) Uani 1 1 d . . .
H10 H 1.1260 0.6855 0.3373 0.038 Uiso 1 1 calc R . .
N3 N 0.7034(2) 0.6765(13) 0.25108(19) 0.0182(6) Uani 1 1 d . . .
H3A H 0.6647 0.7604 0.2080 0.027 Uiso 1 1 calc R . .
H3B H 0.6757 0.5589 0.2360 0.027 Uiso 1 1 calc R . .
N4 N 0.8913(2) 0.6895(14) 0.38612(19) 0.0224(7) Uani 1 1 d . . .
H4A H 0.9501 0.6130 0.4088 0.034 Uiso 1 1 calc R . .
H4B H 0.9073 0.8088 0.4093 0.034 Uiso 1 1 calc R . .
C13 C 0.7815(3) 0.6219(6) 0.4306(3) 0.0217(9) Uani 1 1 d . . .
H13 H 0.7742 0.4846 0.4165 0.033 Uiso 1 1 calc R . .
C14 C 0.7748(3) 0.6533(13) 0.5506(3) 0.0299(18) Uani 1 1 d . . .
H14A H 0.7860 0.7874 0.5677 0.045 Uiso 1 1 calc R . .
H14B H 0.8347 0.5803 0.5894 0.045 Uiso 1 1 calc R . .
C15 C 0.6554(4) 0.5881(8) 0.5826(3) 0.0403(13) Uani 1 1 d . . .
H15A H 0.6465 0.4525 0.5686 0.060 Uiso 1 1 calc R . .
H15B H 0.6488 0.6088 0.6587 0.060 Uiso 1 1 calc R . .
C16 C 0.5602(3) 0.698(2) 0.5204(3) 0.0376(14) Uani 1 1 d . . .
H16A H 0.5672 0.8326 0.5369 0.056 Uiso 1 1 calc R . .
H16B H 0.4854 0.6544 0.5422 0.056 Uiso 1 1 calc R . .
C17 C 0.5671(3) 0.6685(17) 0.3999(3) 0.0275(11) Uani 1 1 d . . .
H17A H 0.5521 0.5357 0.3820 0.041 Uiso 1 1 calc R . .
H17B H 0.5087 0.7459 0.3619 0.041 Uiso 1 1 calc R . .
C18 C 0.6853(3) 0.7241(6) 0.3656(3) 0.0212(12) Uani 1 1 d . . .
H18 H 0.6951 0.8621 0.3755 0.032 Uiso 1 1 calc R . .
Cl1 Cl 1.10759(9) 0.63928(16) 0.55707(9) 0.0365(3) Uani 1 1 d . . .
Cl2 Cl 0.52499(9) 0.99011(19) 0.14450(9) 0.0291(2) Uani 1 1 d . . .
W1 O 0.5330(3) 0.4492(6) 0.1045(3) 0.0425(9) Uani 1 1 d D . .
HW1A H 0.542(6) 0.3225(18) 0.097(5) 0.064 Uiso 1 1 d D . .
HW1B H 0.520(5) 0.493(6) 0.050(4) 0.064 Uiso 1 1 d D . .
W2 O 0.6750(3) 0.2611(5) 0.2954(3) 0.0358(8) Uani 1 1 d D . .
HW2A H 0.641(4) 0.170(6) 0.254(4) 0.054 Uiso 1 1 d D . .
HW2B H 0.730(4) 0.219(10) 0.323(3) 0.054 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
Pt 0.01210(6) 0.01769(7) 0.01256(6) -0.00089(11) 0.00020(3) 0.00081(10)
N1 0.0153(11) 0.0200(18) 0.0216(12) -0.004(3) 0.0003(9) -0.003(3)
N2 0.0185(11) 0.0182(15) 0.0165(11) 0.003(3) 0.0018(8) -0.003(3)
C1 0.0201(14) 0.026(2) 0.0206(14) 0.001(4) -0.0005(10) -0.001(3)
C2 0.0297(16) 0.031(2) 0.0207(14) -0.001(4) -0.0056(12) -0.009(4)
C3 0.0408(18) 0.022(2) 0.0152(14) -0.001(3) 0.0023(12) -0.006(3)
C4 0.0307(16) 0.014(3) 0.0220(15) -0.001(3) 0.0069(12) -0.001(3)
C12 0.0203(13) 0.0105(19) 0.0202(14) -0.003(3) 0.0039(10) 0.001(2)
C11 0.0174(13) 0.0162(16) 0.0234(14) -0.004(3) 0.0040(10) 0.000(3)
C5 0.0364(17) 0.015(2) 0.0252(16) -0.001(3) 0.0143(13) -0.002(3)
C6 0.0304(17) 0.025(3) 0.0364(18) -0.001(4) 0.0184(14) -0.002(4)
C7 0.0222(14) 0.016(2) 0.0357(17) -0.006(3) 0.0083(12) -0.002(3)
C8 0.0144(13) 0.027(2) 0.050(2) -0.008(4) 0.0062(13) 0.002(4)
C9 0.0177(14) 0.030(2) 0.0438(19) -0.007(4) -0.0049(13) 0.000(4)
C10 0.0194(14) 0.033(2) 0.0243(15) -0.010(4) -0.0030(11) 0.001(4)
N3 0.0161(11) 0.0227(16) 0.0156(11) 0.002(3) 0.0002(8) 0.000(3)
N4 0.0208(12) 0.0310(19) 0.0153(11) -0.007(3) -0.0005(9) 0.004(3)
C13 0.0216(17) 0.024(2) 0.0193(17) 0.0024(14) 0.0007(14) 0.0016(14)
C14 0.0348(18) 0.040(6) 0.0149(15) -0.003(2) 0.0026(13) -0.001(2)
C15 0.041(3) 0.062(4) 0.019(2) 0.004(2) 0.0106(18) -0.005(2)
C16 0.0319(18) 0.052(4) 0.0298(18) 0.000(4) 0.0142(14) 0.002(4)
C17 0.0200(14) 0.037(3) 0.0257(16) 0.001(3) 0.0069(12) -0.002(3)
C18 0.0240(16) 0.025(4) 0.0145(15) -0.0014(15) 0.0034(12) 0.0031(15)
Cl1 0.0382(5) 0.0291(9) 0.0399(5) 0.0081(5) -0.0207(4) -0.0065(4)
Cl2 0.0239(5) 0.0238(6) 0.0386(6) -0.0001(5) -0.0087(4) 0.0004(4)
W1 0.052(2) 0.033(2) 0.041(2) 0.0061(18) -0.0032(18) -0.0024(19)
W2 0.0375(18) 0.0279(18) 0.0404(19) -0.0016(14) -0.0113(14) -0.0001(14)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N2 2.023(2) . ?
Pt N1 2.024(2) . ?
Pt N4 2.026(2) . ?
Pt N3 2.033(2) . ?
N1 C10 1.341(3) . ?
N1 C11 1.369(4) . ?
N2 C1 1.335(4) . ?
N2 C12 1.366(4) . ?
C1 C2 1.402(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.418(5) . ?
C3 H3 0.9300 . ?
C4 C12 1.398(4) . ?
C4 C5 1.432(4) . ?
C12 C11 1.427(4) . ?
C11 C7 1.401(4) . ?
C5 C6 1.371(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(5) . ?
C8 C9 1.367(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N3 C18 1.496(4) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C13 1.493(5) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C13 C18 1.522(5) . ?
C13 C14 1.523(5) . ?
C13 H13 0.9800 . ?
C14 C15 1.530(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.521(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.527(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.507(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9800 . ?
W1 HW1A 0.898(7) . ?
W1 HW1B 0.76(4) . ?
W2 HW2A 0.899(7) . ?
W2 HW2B 0.77(5) . ?

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
N2 Pt N1 81.38(9) . . ?
N2 Pt N4 179.3(4) . . ?
N1 Pt N4 98.19(10) . . ?
N2 Pt N3 97.71(9) . . ?
N1 Pt N3 178.4(4) . . ?
N4 Pt N3 82.73(10) . . ?
C10 N1 C11 118.0(2) . . ?
C10 N1 Pt 129.0(2) . . ?
C11 N1 Pt 112.87(18) . . ?
C1 N2 C12 118.4(2) . . ?
C1 N2 Pt 128.45(19) . . ?
C12 N2 Pt 113.10(18) . . ?
N2 C1 C2 121.5(3) . . ?
N2 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C12 C4 C3 116.9(3) . . ?
C12 C4 C5 118.7(3) . . ?
C3 C4 C5 124.4(3) . . ?
N2 C12 C4 123.2(3) . . ?
N2 C12 C11 116.2(2) . . ?
C4 C12 C11 120.5(3) . . ?
N1 C11 C7 123.2(3) . . ?
N1 C11 C12 116.3(2) . . ?
C7 C11 C12 120.3(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C11 C7 C8 117.3(3) . . ?
C11 C7 C6 118.4(3) . . ?
C8 C7 C6 124.1(3) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N1 C10 C9 121.4(3) . . ?
N1 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C18 N3 Pt 109.9(2) . . ?
C18 N3 H3A 109.7 . . ?
Pt N3 H3A 109.7 . . ?
C18 N3 H3B 109.7 . . ?
Pt N3 H3B 109.7 . . ?
H3A N3 H3B 108.2 . . ?
C13 N4 Pt 109.5(2) . . ?
C13 N4 H4A 109.8 . . ?
Pt N4 H4A 109.8 . . ?
C13 N4 H4B 109.8 . . ?
Pt N4 H4B 109.8 . . ?
H4A N4 H4B 108.2 . . ?
N4 C13 C18 105.4(3) . . ?
N4 C13 C14 114.3(3) . . ?
C18 C13 C14 112.5(4) . . ?
N4 C13 H13 108.1 . . ?
C18 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C13 C14 C15 108.1(4) . . ?
C13 C14 H14A 110.1 . . ?
C15 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
C15 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 C15 C14 110.8(5) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 111.3(6) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 110.1(4) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
N3 C18 C17 113.1(3) . . ?
N3 C18 C13 105.7(3) . . ?
C17 C18 C13 112.1(4) . . ?
N3 C18 H18 108.6 . . ?
C17 C18 H18 108.6 . . ?
C13 C18 H18 108.6 . . ?
HW1A W1 HW1B 109(4) . . ?
HW2A W2 HW2B 108(4) . . ?

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
N3 H3A Cl2 0.90 2.39 3.250(6) 161.0 .
N3 H3B W2 0.90 2.21 2.982(10) 143.1 .
N3 H3B W1 0.90 2.39 3.065(6) 131.4 .
N4 H4A Cl1 0.90 2.54 3.222(3) 133.5 .
N4 H4B Cl1 0.90 2.36 3.228(10) 162.1 2_756
W1 HW1A Cl2 0.898(7) 2.41(2) 3.255(5) 157(5) 1_545
W1 HW1B Cl2 0.76(4) 2.45(5) 3.163(4) 156(5) 2_645
W2 HW2A Cl2 0.899(7) 2.251(14) 3.134(3) 167(5) 1_545
W2 HW2B Cl1 0.77(5) 2.40(4) 3.157(3) 167(5) 2_746

_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_full 0.914
_refine_diff_density_max         0.465
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.116