# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  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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data_sb58

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H19 N3 O2'
_chemical_formula_weight         345.39

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   14.785(3)
_cell_length_b                   7.1200(14)
_cell_length_c                   17.076(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.28(3)
_cell_angle_gamma                90.00
_cell_volume                     1706.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    118(2)
_cell_measurement_reflns_used    5590
_cell_measurement_theta_min      2.1965
_cell_measurement_theta_max      31.3356

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      118(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  'Rigaku Saturn 724'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13930
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2980
_reflns_number_gt                2894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. All non H ANIS. All H calc
 and ride. No Solvent. No Disorder. OMIT -2 50 used to remove weak reflections.
;

_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^)+(0.0503P)^2^+0.5936P] 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_extinction_coef       ?
_refine_ls_number_reflns         2980
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_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
O1 O 1.05191(6) 0.19285(14) 0.83988(5) 0.0252(2) Uani 1 1 d . . .
O2 O 0.74156(7) 0.35870(15) 0.78414(6) 0.0309(3) Uani 1 1 d . . .
N1 N 0.86960(8) 0.37269(16) 1.18128(7) 0.0257(3) Uani 1 1 d . . .
N2 N 0.89568(8) 0.26526(15) 0.81270(6) 0.0208(3) Uani 1 1 d . . .
N3 N 0.89189(11) 0.3097(2) 0.43280(8) 0.0418(4) Uani 1 1 d . . .
C1 C 0.89153(12) 0.1984(2) 1.22882(9) 0.0352(4) Uani 1 1 d . . .
H1A H 0.8322 0.1398 1.2306 0.053 Uiso 1 1 calc R . .
H1B H 0.9320 0.2262 1.2851 0.053 Uiso 1 1 calc R . .
H1C H 0.9251 0.1123 1.2026 0.053 Uiso 1 1 calc R . .
C2 C 0.80356(11) 0.4893(2) 1.20771(9) 0.0343(4) Uani 1 1 d . . .
H2A H 0.7982 0.6127 1.1812 0.052 Uiso 1 1 calc R . .
H2B H 0.8272 0.5046 1.2677 0.052 Uiso 1 1 calc R . .
H2C H 0.7408 0.4289 1.1919 0.052 Uiso 1 1 calc R . .
C3 C 0.85705(9) 0.36462(18) 1.09684(8) 0.0220(3) Uani 1 1 d . . .
C4 C 0.77381(9) 0.4243(2) 1.03821(8) 0.0250(3) Uani 1 1 d . . .
H4 H 0.7241 0.4760 1.0558 0.030 Uiso 1 1 calc R . .
C5 C 0.76148(9) 0.40992(19) 0.95382(8) 0.0239(3) Uani 1 1 d . . .
H5 H 0.7028 0.4482 0.9152 0.029 Uiso 1 1 calc R . .
C6 C 0.83289(9) 0.34112(18) 0.92557(7) 0.0197(3) Uani 1 1 d . . .
C7 C 0.92136(9) 0.29197(17) 0.98348(8) 0.0184(3) Uani 1 1 d . . .
C8 C 0.99850(9) 0.23897(17) 0.95580(7) 0.0187(3) Uani 1 1 d . . .
C9 C 1.08597(9) 0.19623(18) 1.01082(8) 0.0214(3) Uani 1 1 d . . .
H9 H 1.1370 0.1599 0.9914 0.026 Uiso 1 1 calc R . .
C10 C 1.09981(9) 0.20641(19) 1.09577(8) 0.0228(3) Uani 1 1 d . . .
H10 H 1.1602 0.1760 1.1338 0.027 Uiso 1 1 calc R . .
C11 C 1.02669(10) 0.26004(18) 1.12428(8) 0.0224(3) Uani 1 1 d . . .
H11 H 1.0378 0.2695 1.1820 0.027 Uiso 1 1 calc R . .
C12 C 0.93493(9) 0.30161(18) 1.06954(8) 0.0195(3) Uani 1 1 d . . .
C13 C 0.81765(9) 0.32438(18) 0.83646(8) 0.0218(3) Uani 1 1 d . . .
C14 C 0.98656(9) 0.23042(18) 0.86679(8) 0.0202(3) Uani 1 1 d . . .
C15 C 0.88282(10) 0.24216(19) 0.72430(7) 0.0231(3) Uani 1 1 d . . .
H15A H 0.8152 0.2128 0.6949 0.028 Uiso 1 1 calc R . .
H15B H 0.9219 0.1350 0.7166 0.028 Uiso 1 1 calc R . .
C16 C 0.91148(10) 0.4191(2) 0.68677(8) 0.0260(3) Uani 1 1 d . . .
H16A H 0.8686 0.5239 0.6895 0.031 Uiso 1 1 calc R . .
H16B H 0.9773 0.4553 0.7189 0.031 Uiso 1 1 calc R . .
C17 C 0.90577(9) 0.38446(19) 0.59823(8) 0.0239(3) Uani 1 1 d . . .
C18 C 0.97578(11) 0.2836(2) 0.57782(9) 0.0336(3) Uani 1 1 d . . .
H18 H 1.0297 0.2368 0.6198 0.040 Uiso 1 1 calc R . .
C19 C 0.96570(13) 0.2524(2) 0.49534(10) 0.0402(4) Uani 1 1 d . . .
H19 H 1.0149 0.1854 0.4827 0.048 Uiso 1 1 calc R . .
C20 C 0.82532(12) 0.4061(2) 0.45319(9) 0.0370(4) Uani 1 1 d . . .
H20 H 0.7717 0.4494 0.4099 0.044 Uiso 1 1 calc R . .
C21 C 0.82943(10) 0.4469(2) 0.53346(8) 0.0275(3) Uani 1 1 d . . .
H21 H 0.7800 0.5176 0.5440 0.033 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0270(5) 0.0286(5) 0.0235(5) -0.0007(4) 0.0131(4) 0.0016(4)
O2 0.0265(5) 0.0411(6) 0.0211(5) -0.0016(4) 0.0020(4) 0.0071(4)
N1 0.0334(6) 0.0264(6) 0.0221(6) -0.0019(5) 0.0157(5) 0.0015(5)
N2 0.0236(6) 0.0225(6) 0.0160(5) -0.0012(4) 0.0057(4) -0.0003(4)
N3 0.0615(9) 0.0427(8) 0.0272(6) -0.0057(6) 0.0226(7) -0.0121(7)
C1 0.0557(10) 0.0299(8) 0.0279(7) 0.0015(6) 0.0242(7) -0.0022(7)
C2 0.0406(8) 0.0402(9) 0.0278(7) -0.0062(6) 0.0189(6) 0.0040(7)
C3 0.0284(7) 0.0180(7) 0.0222(6) -0.0025(5) 0.0119(5) -0.0042(5)
C4 0.0260(7) 0.0247(7) 0.0287(7) -0.0017(6) 0.0151(6) 0.0006(5)
C5 0.0226(6) 0.0234(7) 0.0254(7) 0.0012(5) 0.0072(5) 0.0009(5)
C6 0.0221(6) 0.0171(6) 0.0200(6) 0.0002(5) 0.0068(5) -0.0013(5)
C7 0.0228(6) 0.0134(6) 0.0197(6) -0.0010(5) 0.0076(5) -0.0035(5)
C8 0.0218(6) 0.0151(6) 0.0201(6) 0.0000(5) 0.0077(5) -0.0028(5)
C9 0.0212(6) 0.0208(7) 0.0236(6) 0.0000(5) 0.0089(5) -0.0013(5)
C10 0.0209(6) 0.0237(7) 0.0214(6) 0.0015(5) 0.0030(5) -0.0027(5)
C11 0.0294(7) 0.0204(7) 0.0166(6) -0.0005(5) 0.0063(5) -0.0046(5)
C12 0.0250(6) 0.0154(6) 0.0195(6) -0.0001(5) 0.0091(5) -0.0029(5)
C13 0.0228(6) 0.0195(7) 0.0219(6) -0.0004(5) 0.0053(5) -0.0001(5)
C14 0.0241(6) 0.0155(6) 0.0221(6) -0.0006(5) 0.0089(5) -0.0014(5)
C15 0.0285(7) 0.0255(7) 0.0151(6) -0.0031(5) 0.0067(5) -0.0018(5)
C16 0.0329(7) 0.0259(7) 0.0189(6) -0.0025(5) 0.0077(5) -0.0018(6)
C17 0.0285(7) 0.0239(7) 0.0206(6) -0.0011(5) 0.0097(5) -0.0062(5)
C18 0.0348(8) 0.0351(9) 0.0332(8) -0.0001(6) 0.0139(6) 0.0025(6)
C19 0.0512(10) 0.0375(9) 0.0439(9) -0.0066(7) 0.0320(8) -0.0030(7)
C20 0.0451(9) 0.0412(9) 0.0229(7) 0.0017(6) 0.0080(6) -0.0075(7)
C21 0.0304(7) 0.0284(8) 0.0246(7) 0.0011(6) 0.0100(6) -0.0041(6)

_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
O1 C14 1.2226(16) . ?
O2 C13 1.2219(16) . ?
N1 C3 1.3962(16) . ?
N1 C2 1.4570(17) . ?
N1 C1 1.4627(19) . ?
N2 C14 1.3935(17) . ?
N2 C13 1.4022(17) . ?
N2 C15 1.4704(15) . ?
N3 C19 1.329(2) . ?
N3 C20 1.333(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.387(2) . ?
C3 C12 1.4426(18) . ?
C4 C5 1.3984(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3810(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.4141(18) . ?
C6 C13 1.4715(17) . ?
C7 C8 1.4159(18) . ?
C7 C12 1.4213(17) . ?
C8 C9 1.3732(18) . ?
C8 C14 1.4754(17) . ?
C9 C10 1.4019(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3717(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.4164(19) . ?
C11 H11 0.9500 . ?
C15 C16 1.5323(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5079(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.383(2) . ?
C17 C18 1.391(2) . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.3838(19) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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
C3 N1 C2 117.29(11) . . ?
C3 N1 C1 118.22(11) . . ?
C2 N1 C1 111.41(11) . . ?
C14 N2 C13 124.85(10) . . ?
C14 N2 C15 116.60(11) . . ?
C13 N2 C15 118.52(10) . . ?
C19 N3 C20 115.83(13) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 122.22(12) . . ?
C4 C3 C12 118.65(11) . . ?
N1 C3 C12 119.05(12) . . ?
C3 C4 C5 121.37(12) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 121.28(12) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.97(11) . . ?
C5 C6 C13 120.28(12) . . ?
C7 C6 C13 120.73(11) . . ?
C6 C7 C8 119.85(11) . . ?
C6 C7 C12 120.71(11) . . ?
C8 C7 C12 119.39(12) . . ?
C9 C8 C7 121.00(12) . . ?
C9 C8 C14 118.58(12) . . ?
C7 C8 C14 120.42(12) . . ?
C8 C9 C10 119.80(12) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.41(12) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.49(11) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 117.88(11) . . ?
C11 C12 C3 123.24(11) . . ?
C7 C12 C3 118.75(12) . . ?
O2 C13 N2 120.05(11) . . ?
O2 C13 C6 123.17(12) . . ?
N2 C13 C6 116.78(11) . . ?
O1 C14 N2 120.08(11) . . ?
O1 C14 C8 122.89(12) . . ?
N2 C14 C8 117.03(11) . . ?
N2 C15 C16 111.95(10) . . ?
N2 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 110.43(11) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C21 C17 C18 116.78(12) . . ?
C21 C17 C16 121.63(12) . . ?
C18 C17 C16 121.57(13) . . ?
C19 C18 C17 119.07(14) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N3 C19 C18 124.49(15) . . ?
N3 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
N3 C20 C21 124.09(15) . . ?
N3 C20 H20 118.0 . . ?
C21 C20 H20 118.0 . . ?
C17 C21 C20 119.73(14) . . ?
C17 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?

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
C2 N1 C3 C4 -15.50(19) . . . . ?
C1 N1 C3 C4 122.48(15) . . . . ?
C2 N1 C3 C12 161.11(12) . . . . ?
C1 N1 C3 C12 -60.91(17) . . . . ?
N1 C3 C4 C5 -178.07(12) . . . . ?
C12 C3 C4 C5 5.3(2) . . . . ?
C3 C4 C5 C6 -2.0(2) . . . . ?
C4 C5 C6 C7 -2.7(2) . . . . ?
C4 C5 C6 C13 178.98(12) . . . . ?
C5 C6 C7 C8 -173.74(12) . . . . ?
C13 C6 C7 C8 4.61(19) . . . . ?
C5 C6 C7 C12 3.98(19) . . . . ?
C13 C6 C7 C12 -177.68(11) . . . . ?
C6 C7 C8 C9 177.96(12) . . . . ?
C12 C7 C8 C9 0.22(18) . . . . ?
C6 C7 C8 C14 -1.43(18) . . . . ?
C12 C7 C8 C14 -179.17(11) . . . . ?
C7 C8 C9 C10 -0.52(19) . . . . ?
C14 C8 C9 C10 178.88(11) . . . . ?
C8 C9 C10 C11 -0.4(2) . . . . ?
C9 C10 C11 C12 1.7(2) . . . . ?
C10 C11 C12 C7 -1.98(19) . . . . ?
C10 C11 C12 C3 -177.81(12) . . . . ?
C6 C7 C12 C11 -176.73(12) . . . . ?
C8 C7 C12 C11 1.00(18) . . . . ?
C6 C7 C12 C3 -0.71(18) . . . . ?
C8 C7 C12 C3 177.01(11) . . . . ?
C4 C3 C12 C11 171.91(12) . . . . ?
N1 C3 C12 C11 -4.82(19) . . . . ?
C4 C3 C12 C7 -3.88(18) . . . . ?
N1 C3 C12 C7 179.39(11) . . . . ?
C14 N2 C13 O2 177.03(12) . . . . ?
C15 N2 C13 O2 -1.30(19) . . . . ?
C14 N2 C13 C6 -3.18(19) . . . . ?
C15 N2 C13 C6 178.50(11) . . . . ?
C5 C6 C13 O2 -4.4(2) . . . . ?
C7 C6 C13 O2 177.32(12) . . . . ?
C5 C6 C13 N2 175.86(12) . . . . ?
C7 C6 C13 N2 -2.47(18) . . . . ?
C13 N2 C14 O1 -174.52(12) . . . . ?
C15 N2 C14 O1 3.83(18) . . . . ?
C13 N2 C14 C8 6.21(18) . . . . ?
C15 N2 C14 C8 -175.43(10) . . . . ?
C9 C8 C14 O1 -2.43(19) . . . . ?
C7 C8 C14 O1 176.97(12) . . . . ?
C9 C8 C14 N2 176.81(11) . . . . ?
C7 C8 C14 N2 -3.79(17) . . . . ?
C14 N2 C15 C16 -84.50(14) . . . . ?
C13 N2 C15 C16 93.96(14) . . . . ?
N2 C15 C16 C17 174.93(11) . . . . ?
C15 C16 C17 C21 101.02(15) . . . . ?
C15 C16 C17 C18 -77.18(16) . . . . ?
C21 C17 C18 C19 0.2(2) . . . . ?
C16 C17 C18 C19 178.52(13) . . . . ?
C20 N3 C19 C18 1.2(2) . . . . ?
C17 C18 C19 N3 -1.3(2) . . . . ?
C19 N3 C20 C21 -0.2(2) . . . . ?
C18 C17 C21 C20 0.7(2) . . . . ?
C16 C17 C21 C20 -177.61(13) . . . . ?
N3 C20 C21 C17 -0.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.035
_database_code_depnum_ccdc_archive 'CCDC 939037'
#######################################################################
#
#                 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_sb59_4-sr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H33 N9 O8 Pt'
_chemical_formula_weight         938.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   35.5267(13)
_cell_length_b                   10.0283(4)
_cell_length_c                   21.7394(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.185(2)
_cell_angle_gamma                90.00
_cell_volume                     7598.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8535
_cell_measurement_theta_min      2.5355
_cell_measurement_theta_max      65.596

_exptl_crystal_description       Needle
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3728
_exptl_absorpt_coefficient_mu    7.457
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1307
_exptl_absorpt_correction_T_max  0.8072
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14388
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         64.50
_reflns_number_total             6060
_reflns_number_gt                5164
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1262P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6060
_refine_ls_number_parameters     517
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_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
Pt1 Pt 0.339163(7) 0.86861(3) 0.623053(10) 0.03815(17) Uani 1 1 d . . .
O1 O 0.22080(16) 0.6628(6) 0.9314(2) 0.0540(12) Uani 1 1 d . . .
O2 O 0.15383(16) 1.0006(5) 0.8220(2) 0.0571(12) Uani 1 1 d . . .
N1 N 0.0828(2) 0.6995(9) 1.0831(3) 0.074(2) Uani 1 1 d . . .
N2 N 0.18887(19) 0.8385(7) 0.8802(3) 0.0479(14) Uani 1 1 d . . .
N3 N 0.29990(19) 0.8461(6) 0.6790(3) 0.0433(13) Uani 1 1 d . . .
N4 N 0.31746(15) 0.7301(6) 0.5578(2) 0.0415(12) Uani 1 1 d . . .
N5 N 0.3772(2) 0.8834(6) 0.5700(3) 0.0455(15) Uani 1 1 d . . .
N6 N 0.37327(15) 1.0110(6) 0.6721(2) 0.0425(12) Uani 1 1 d . . .
C1 C 0.0395(3) 0.7080(15) 1.0593(5) 0.099(4) Uani 1 1 d . . .
H1A H 0.0303 0.7965 1.0687 0.148 Uiso 1 1 calc R . .
H1B H 0.0266 0.6397 1.0800 0.148 Uiso 1 1 calc R . .
H1C H 0.0337 0.6933 1.0139 0.148 Uiso 1 1 calc R . .
C2 C 0.0934(4) 0.6165(11) 1.1397(5) 0.078(3) Uani 1 1 d . . .
H2A H 0.0891 0.5224 1.1284 0.118 Uiso 1 1 calc R . .
H2B H 0.0777 0.6416 1.1703 0.118 Uiso 1 1 calc R . .
H2C H 0.1206 0.6303 1.1580 0.118 Uiso 1 1 calc R . .
C3 C 0.1100(2) 0.7162(8) 1.0450(3) 0.0539(18) Uani 1 1 d . . .
C4 C 0.1429(3) 0.6399(8) 1.0554(4) 0.056(2) Uani 1 1 d . . .
H4 H 0.1476 0.5816 1.0905 0.067 Uiso 1 1 calc R . .
C5 C 0.1697(3) 0.6456(8) 1.0153(4) 0.0517(18) Uani 1 1 d . . .
H5 H 0.1917 0.5896 1.0230 0.062 Uiso 1 1 calc R . .
C6 C 0.16429(19) 0.7309(7) 0.9656(3) 0.0424(14) Uani 1 1 d . . .
C7 C 0.1319(2) 0.8174(7) 0.9553(3) 0.0461(15) Uani 1 1 d . . .
C8 C 0.1277(2) 0.9133(8) 0.9059(3) 0.0474(16) Uani 1 1 d . . .
C9 C 0.0979(2) 1.0028(8) 0.8973(3) 0.0515(17) Uani 1 1 d . . .
H9 H 0.0950 1.0656 0.8640 0.062 Uiso 1 1 calc R . .
C10 C 0.0717(2) 1.0010(8) 0.9379(3) 0.0563(18) Uani 1 1 d . . .
H10 H 0.0513 1.0638 0.9321 0.068 Uiso 1 1 calc R . .
C11 C 0.0750(2) 0.9092(9) 0.9863(4) 0.0537(18) Uani 1 1 d . . .
H11 H 0.0572 0.9104 1.0138 0.064 Uiso 1 1 calc R . .
C12 C 0.1049(2) 0.8138(8) 0.9948(3) 0.0496(16) Uani 1 1 d . . .
C13 C 0.1936(2) 0.7376(8) 0.9263(3) 0.0480(16) Uani 1 1 d . . .
C14 C 0.1573(2) 0.9173(8) 0.8663(3) 0.0434(16) Uani 1 1 d . . .
C15 C 0.2203(3) 0.8592(8) 0.8444(4) 0.055(2) Uani 1 1 d . . .
H15A H 0.2453 0.8338 0.8708 0.066 Uiso 1 1 calc R . .
H15B H 0.2216 0.9545 0.8331 0.066 Uiso 1 1 calc R . .
C16 C 0.2127(2) 0.7746(8) 0.7852(3) 0.0508(17) Uani 1 1 d . . .
H16A H 0.2123 0.6792 0.7968 0.061 Uiso 1 1 calc R . .
H16B H 0.1873 0.7979 0.7598 0.061 Uiso 1 1 calc R . .
C17 C 0.2428(2) 0.7967(7) 0.7476(3) 0.0475(16) Uani 1 1 d . . .
C18 C 0.2373(2) 0.8858(7) 0.6973(3) 0.0460(16) Uani 1 1 d . . .
H18 H 0.2136 0.9315 0.6858 0.055 Uiso 1 1 calc R . .
C19 C 0.2661(2) 0.9076(8) 0.6643(3) 0.0465(15) Uani 1 1 d . . .
H19 H 0.2617 0.9682 0.6301 0.056 Uiso 1 1 calc R . .
C20 C 0.30632(19) 0.7618(8) 0.7278(3) 0.0462(15) Uani 1 1 d . . .
H20 H 0.3304 0.7178 0.7385 0.055 Uiso 1 1 calc R . .
C21 C 0.2788(2) 0.7385(7) 0.7624(3) 0.0483(16) Uani 1 1 d . . .
H21 H 0.2844 0.6807 0.7976 0.058 Uiso 1 1 calc R . .
C22 C 0.2857(2) 0.6561(8) 0.5560(3) 0.0473(16) Uani 1 1 d . . .
H22 H 0.2697 0.6718 0.5854 0.057 Uiso 1 1 calc R . .
C23 C 0.2763(2) 0.5558(8) 0.5107(3) 0.0519(17) Uani 1 1 d . . .
H23 H 0.2540 0.5032 0.5095 0.062 Uiso 1 1 calc R . .
C24 C 0.2995(2) 0.5341(7) 0.4682(3) 0.0482(16) Uani 1 1 d . . .
H24 H 0.2938 0.4643 0.4383 0.058 Uiso 1 1 calc R . .
C25 C 0.3315(2) 0.6150(7) 0.4691(3) 0.0461(16) Uani 1 1 d . . .
H25 H 0.3474 0.6027 0.4391 0.055 Uiso 1 1 calc R . .
C26 C 0.33974(19) 0.7129(7) 0.5141(3) 0.0422(14) Uani 1 1 d . . .
C27 C 0.3732(2) 0.8003(7) 0.5205(3) 0.0448(15) Uani 1 1 d . . .
C28 C 0.4017(2) 0.8060(8) 0.4841(3) 0.0492(17) Uani 1 1 d . . .
H28 H 0.3998 0.7512 0.4480 0.059 Uiso 1 1 calc R . .
C29 C 0.4320(3) 0.8897(9) 0.5005(4) 0.0539(19) Uani 1 1 d . . .
H29 H 0.4520 0.8891 0.4772 0.065 Uiso 1 1 calc R . .
C30 C 0.4342(2) 0.9772(9) 0.5514(3) 0.0539(18) Uani 1 1 d . . .
H30 H 0.4548 1.0387 0.5617 0.065 Uiso 1 1 calc R . .
C31 C 0.4052(2) 0.9715(8) 0.5866(3) 0.0478(16) Uani 1 1 d . . .
C32 C 0.4026(2) 1.0473(8) 0.6436(3) 0.0520(17) Uani 1 1 d . . .
C33 C 0.4284(2) 1.1465(8) 0.6682(4) 0.055(2) Uani 1 1 d . . .
H33 H 0.4485 1.1724 0.6475 0.066 Uiso 1 1 calc R . .
C34 C 0.4241(2) 1.2067(9) 0.7240(3) 0.0580(18) Uani 1 1 d . . .
H34 H 0.4417 1.2732 0.7427 0.070 Uiso 1 1 calc R . .
C35 C 0.3935(2) 1.1686(9) 0.7526(4) 0.0559(18) Uani 1 1 d . . .
H35 H 0.3903 1.2091 0.7907 0.067 Uiso 1 1 calc R . .
C36 C 0.3689(2) 1.0737(8) 0.7253(3) 0.0489(16) Uani 1 1 d . . .
H36 H 0.3477 1.0504 0.7440 0.059 Uiso 1 1 calc R . .
N100 N 0.1895(2) 0.3864(6) 0.1427(3) 0.0493(15) Uani 1 1 d . . .
O100 O 0.16115(17) 0.3166(7) 0.1419(2) 0.0649(14) Uani 1 1 d . . .
O101 O 0.20806(18) 0.3819(5) 0.1005(3) 0.0546(14) Uani 1 1 d . . .
O102 O 0.19916(18) 0.4681(6) 0.1865(2) 0.0650(14) Uani 1 1 d . . .
N200 N 0.9799(2) 0.2390(11) 0.3795(3) 0.085(3) Uani 1 1 d D . .
O210 O 0.9454(4) 0.223(3) 0.3801(9) 0.104(6) Uani 0.50 1 d PD A 1
O211 O 0.9647(6) 0.1533(17) 0.4132(8) 0.097(6) Uani 0.50 1 d PD A 2
O201 O 0.9930(2) 0.1865(10) 0.3377(3) 0.093(2) Uani 1 1 d D A .
O202 O 0.9911(3) 0.3474(9) 0.4008(4) 0.102(3) Uani 1 1 d . A .
N101 N 0.1518(2) 0.9430(9) 0.1498(3) 0.073(2) Uani 1 1 d . . .
C100 C 0.1237(2) 0.9556(9) 0.1691(3) 0.0609(19) Uani 1 1 d . . .
C101 C 0.0890(3) 0.9597(12) 0.1933(4) 0.079(3) Uani 1 1 d . . .
H10A H 0.0795 0.8688 0.1965 0.119 Uiso 1 1 calc R . .
H10B H 0.0697 1.0120 0.1650 0.119 Uiso 1 1 calc R . .
H10C H 0.0941 1.0012 0.2349 0.119 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.0310(2) 0.0552(2) 0.0295(2) 0.00208(9) 0.00901(14) 0.00002(11)
O1 0.049(3) 0.077(3) 0.041(3) 0.002(2) 0.020(2) 0.012(3)
O2 0.071(3) 0.067(3) 0.036(2) 0.010(2) 0.014(2) -0.001(3)
N1 0.068(5) 0.094(5) 0.066(4) 0.005(4) 0.028(3) 0.004(4)
N2 0.051(4) 0.065(3) 0.031(3) -0.001(3) 0.015(3) 0.007(3)
N3 0.030(3) 0.057(3) 0.042(3) 0.000(3) 0.004(2) 0.000(3)
N4 0.039(3) 0.056(3) 0.030(2) 0.004(2) 0.009(2) 0.001(3)
N5 0.034(3) 0.064(4) 0.038(3) 0.003(3) 0.006(3) -0.004(3)
N6 0.036(3) 0.061(3) 0.031(2) 0.000(2) 0.008(2) 0.002(3)
C1 0.081(7) 0.136(10) 0.086(7) -0.016(7) 0.034(6) -0.028(7)
C2 0.084(8) 0.099(7) 0.058(5) 0.009(4) 0.031(5) 0.015(5)
C3 0.064(5) 0.062(4) 0.042(3) 0.002(3) 0.025(3) 0.007(4)
C4 0.063(5) 0.071(5) 0.040(4) 0.011(3) 0.027(4) 0.017(4)
C5 0.052(5) 0.065(4) 0.041(4) -0.002(3) 0.017(3) 0.003(3)
C6 0.042(4) 0.055(4) 0.033(3) -0.007(3) 0.012(2) 0.003(3)
C7 0.048(4) 0.057(4) 0.036(3) -0.008(3) 0.013(3) 0.002(4)
C8 0.057(5) 0.058(4) 0.028(3) -0.008(3) 0.009(3) -0.007(4)
C9 0.057(4) 0.055(4) 0.039(3) 0.001(3) 0.001(3) 0.001(4)
C10 0.050(4) 0.063(4) 0.056(4) -0.005(4) 0.011(3) 0.009(4)
C11 0.043(4) 0.072(4) 0.049(4) -0.001(4) 0.016(3) 0.003(4)
C12 0.050(4) 0.061(4) 0.038(3) -0.006(3) 0.011(3) 0.004(4)
C13 0.051(4) 0.063(4) 0.032(3) -0.011(3) 0.012(3) -0.003(4)
C14 0.040(4) 0.050(4) 0.042(3) -0.015(3) 0.011(3) -0.010(3)
C15 0.052(5) 0.072(5) 0.043(4) -0.005(3) 0.018(4) -0.005(4)
C16 0.051(4) 0.068(4) 0.036(3) -0.008(3) 0.016(3) -0.012(4)
C17 0.050(4) 0.060(4) 0.034(3) -0.010(3) 0.013(3) -0.004(4)
C18 0.044(4) 0.055(4) 0.040(4) 0.001(3) 0.011(3) 0.004(3)
C19 0.042(4) 0.060(4) 0.039(3) 0.011(3) 0.012(3) 0.004(4)
C20 0.036(3) 0.065(4) 0.038(3) 0.010(3) 0.009(3) 0.005(3)
C21 0.059(4) 0.054(4) 0.035(3) 0.005(3) 0.016(3) 0.002(4)
C22 0.044(4) 0.064(4) 0.034(3) 0.005(3) 0.006(3) 0.003(4)
C23 0.043(4) 0.068(4) 0.043(3) 0.006(3) 0.002(3) -0.011(4)
C24 0.054(4) 0.054(4) 0.034(3) 0.003(3) 0.002(3) 0.001(3)
C25 0.049(4) 0.055(4) 0.034(3) 0.004(3) 0.009(3) 0.004(3)
C26 0.043(3) 0.057(4) 0.027(3) 0.008(3) 0.005(2) 0.003(3)
C27 0.043(4) 0.060(4) 0.031(3) 0.006(3) 0.007(3) 0.001(3)
C28 0.046(4) 0.068(4) 0.036(3) 0.001(3) 0.016(3) 0.000(4)
C29 0.050(5) 0.074(5) 0.044(4) 0.000(3) 0.022(3) 0.002(4)
C30 0.042(4) 0.082(5) 0.042(3) 0.000(4) 0.017(3) -0.015(4)
C31 0.045(4) 0.065(4) 0.035(3) 0.000(3) 0.011(3) -0.003(4)
C32 0.046(4) 0.071(4) 0.041(3) 0.005(3) 0.013(3) 0.002(4)
C33 0.032(4) 0.076(5) 0.059(5) -0.008(4) 0.013(3) -0.005(3)
C34 0.051(4) 0.071(5) 0.052(4) -0.009(4) 0.013(3) -0.006(4)
C35 0.050(5) 0.073(4) 0.046(4) -0.011(4) 0.013(3) -0.008(4)
C36 0.043(4) 0.069(4) 0.037(3) -0.004(3) 0.012(3) 0.004(4)
N100 0.051(4) 0.059(3) 0.038(3) 0.000(3) 0.010(3) 0.002(3)
O100 0.054(3) 0.097(4) 0.048(3) -0.008(3) 0.018(2) -0.008(3)
O101 0.052(3) 0.070(3) 0.045(3) -0.007(2) 0.019(3) 0.002(2)
O102 0.083(4) 0.071(3) 0.042(3) -0.007(3) 0.016(2) -0.004(3)
N200 0.048(4) 0.141(8) 0.073(4) -0.053(5) 0.031(3) -0.039(5)
O210 0.057(9) 0.165(18) 0.094(11) -0.060(12) 0.026(8) -0.036(11)
O211 0.067(11) 0.133(14) 0.105(13) -0.055(10) 0.049(10) -0.050(10)
O201 0.064(4) 0.144(7) 0.074(4) -0.017(5) 0.023(3) 0.001(5)
O202 0.083(5) 0.132(6) 0.107(6) -0.059(5) 0.062(5) -0.048(5)
N101 0.060(5) 0.096(6) 0.058(4) 0.017(4) 0.001(3) -0.011(4)
C100 0.056(5) 0.076(5) 0.046(4) 0.006(4) -0.003(3) 0.002(4)
C101 0.064(5) 0.099(7) 0.071(5) -0.017(5) 0.005(4) 0.018(5)

_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 N5 1.945(7) . y
Pt1 N4 2.028(5) . y
Pt1 N3 2.034(7) . y
Pt1 N6 2.035(6) . y
O1 C13 1.210(9) . ?
O2 C14 1.263(9) . ?
N1 C3 1.402(9) . ?
N1 C2 1.472(13) . ?
N1 C1 1.526(14) . ?
N2 C14 1.358(11) . ?
N2 C13 1.411(10) . ?
N2 C15 1.495(10) . ?
N3 C19 1.333(10) . ?
N3 C20 1.341(9) . ?
N4 C22 1.344(10) . ?
N4 C26 1.360(8) . ?
N5 C31 1.328(10) . ?
N5 C27 1.346(10) . ?
N6 C36 1.353(8) . ?
N6 C32 1.360(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.377(11) . ?
C3 C12 1.450(11) . ?
C4 C5 1.412(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.361(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.424(10) . ?
C6 C13 1.473(9) . ?
C7 C12 1.406(10) . ?
C7 C8 1.429(11) . ?
C8 C9 1.375(11) . ?
C8 C14 1.482(9) . ?
C9 C10 1.399(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(12) . ?
C11 H11 0.9500 . ?
C15 C16 1.521(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.483(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.384(11) . ?
C17 C18 1.397(11) . ?
C18 C19 1.374(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.365(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.401(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.462(10) . ?
C27 C28 1.402(9) . ?
C28 C29 1.356(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.402(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.472(10) . ?
C32 C33 1.388(12) . ?
C33 C34 1.390(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.405(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.351(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N100 O100 1.225(9) . ?
N100 O101 1.229(9) . ?
N100 O102 1.252(8) . ?
N200 O202 1.218(11) . ?
N200 O201 1.220(9) . ?
N200 O210 1.236(12) . ?
N200 O211 1.310(14) . ?
N101 C100 1.164(11) . ?
C100 C101 1.430(13) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?

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
N5 Pt1 N4 81.4(2) . . y
N5 Pt1 N3 177.9(2) . . y
N4 Pt1 N3 97.5(2) . . y
N5 Pt1 N6 81.1(2) . . y
N4 Pt1 N6 162.5(2) . . y
N3 Pt1 N6 99.9(2) . . y
C3 N1 C2 117.8(8) . . ?
C3 N1 C1 124.0(7) . . ?
C2 N1 C1 113.2(8) . . ?
C14 N2 C13 123.7(6) . . ?
C14 N2 C15 118.2(6) . . ?
C13 N2 C15 118.0(6) . . ?
C19 N3 C20 119.3(6) . . ?
C19 N3 Pt1 119.7(5) . . ?
C20 N3 Pt1 120.8(5) . . ?
C22 N4 C26 120.5(6) . . ?
C22 N4 Pt1 127.0(4) . . ?
C26 N4 Pt1 112.4(4) . . ?
C31 N5 C27 125.9(6) . . ?
C31 N5 Pt1 117.4(5) . . ?
C27 N5 Pt1 116.7(5) . . ?
C36 N6 C32 119.4(6) . . ?
C36 N6 Pt1 128.2(5) . . ?
C32 N6 Pt1 112.4(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 119.9(7) . . ?
C4 C3 C12 118.5(6) . . ?
N1 C3 C12 121.6(7) . . ?
C3 C4 C5 121.9(7) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 120.4(8) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.5(6) . . ?
C5 C6 C13 118.8(7) . . ?
C7 C6 C13 121.6(6) . . ?
C12 C7 C6 121.0(6) . . ?
C12 C7 C8 119.6(7) . . ?
C6 C7 C8 119.4(6) . . ?
C9 C8 C7 120.4(7) . . ?
C9 C8 C14 121.2(7) . . ?
C7 C8 C14 118.3(7) . . ?
C8 C9 C10 119.7(7) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 121.2(7) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.0(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 119.1(7) . . ?
C7 C12 C3 118.4(7) . . ?
C11 C12 C3 122.5(7) . . ?
O1 C13 N2 119.5(6) . . ?
O1 C13 C6 124.1(7) . . ?
N2 C13 C6 116.4(6) . . ?
O2 C14 N2 120.6(6) . . ?
O2 C14 C8 119.1(7) . . ?
N2 C14 C8 120.2(7) . . ?
N2 C15 C16 109.5(6) . . ?
N2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C15 110.8(6) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C21 C17 C18 115.7(6) . . ?
C21 C17 C16 122.7(6) . . ?
C18 C17 C16 121.4(7) . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
N3 C19 C18 121.8(7) . . ?
N3 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
N3 C20 C21 120.9(7) . . ?
N3 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C17 121.9(6) . . ?
C20 C21 H21 119.1 . . ?
C17 C21 H21 119.1 . . ?
N4 C22 C23 120.1(6) . . ?
N4 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.6(7) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.1(7) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
N4 C26 C25 120.9(6) . . ?
N4 C26 C27 115.5(6) . . ?
C25 C26 C27 123.5(6) . . ?
N5 C27 C28 116.8(7) . . ?
N5 C27 C26 113.8(6) . . ?
C28 C27 C26 129.4(6) . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.9(7) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 118.2(7) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
N5 C31 C30 118.1(7) . . ?
N5 C31 C32 113.9(6) . . ?
C30 C31 C32 127.9(7) . . ?
N6 C32 C33 121.6(7) . . ?
N6 C32 C31 115.1(7) . . ?
C33 C32 C31 123.2(6) . . ?
C32 C33 C34 118.1(7) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C33 C34 C35 119.6(8) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 119.3(7) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 N6 122.0(7) . . ?
C35 C36 H36 119.0 . . ?
N6 C36 H36 119.0 . . ?
O100 N100 O101 121.8(6) . . ?
O100 N100 O102 119.2(6) . . ?
O101 N100 O102 119.0(7) . . ?
O202 N200 O201 121.6(8) . . ?
O202 N200 O210 111.3(12) . . ?
O201 N200 O210 118.3(10) . . ?
O202 N200 O211 120.9(9) . . ?
O201 N200 O211 113.1(11) . . ?
O210 N200 O211 52.8(12) . . ?
N101 C100 C101 175.4(10) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?

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
N5 Pt1 N3 C19 -140(6) . . . . ?
N4 Pt1 N3 C19 -82.1(6) . . . . ?
N6 Pt1 N3 C19 98.9(6) . . . . ?
N5 Pt1 N3 C20 34(6) . . . . ?
N4 Pt1 N3 C20 92.6(6) . . . . ?
N6 Pt1 N3 C20 -86.4(6) . . . . ?
N5 Pt1 N4 C22 -179.6(6) . . . . ?
N3 Pt1 N4 C22 2.2(6) . . . . ?
N6 Pt1 N4 C22 178.8(6) . . . . ?
N5 Pt1 N4 C26 2.8(4) . . . . ?
N3 Pt1 N4 C26 -175.4(4) . . . . ?
N6 Pt1 N4 C26 1.2(10) . . . . ?
N4 Pt1 N5 C31 179.6(6) . . . . ?
N3 Pt1 N5 C31 -122(6) . . . . ?
N6 Pt1 N5 C31 -0.9(6) . . . . ?
N4 Pt1 N5 C27 -2.3(5) . . . . ?
N3 Pt1 N5 C27 56(6) . . . . ?
N6 Pt1 N5 C27 177.2(6) . . . . ?
N5 Pt1 N6 C36 179.4(6) . . . . ?
N4 Pt1 N6 C36 -179.0(7) . . . . ?
N3 Pt1 N6 C36 -2.4(6) . . . . ?
N5 Pt1 N6 C32 2.7(5) . . . . ?
N4 Pt1 N6 C32 4.3(10) . . . . ?
N3 Pt1 N6 C32 -179.1(5) . . . . ?
C2 N1 C3 C4 10.2(13) . . . . ?
C1 N1 C3 C4 -142.9(10) . . . . ?
C2 N1 C3 C12 -169.1(8) . . . . ?
C1 N1 C3 C12 37.8(14) . . . . ?
N1 C3 C4 C5 175.0(8) . . . . ?
C12 C3 C4 C5 -5.7(12) . . . . ?
C3 C4 C5 C6 1.9(13) . . . . ?
C4 C5 C6 C7 1.8(11) . . . . ?
C4 C5 C6 C13 177.8(7) . . . . ?
C5 C6 C7 C12 -1.5(10) . . . . ?
C13 C6 C7 C12 -177.4(7) . . . . ?
C5 C6 C7 C8 175.5(7) . . . . ?
C13 C6 C7 C8 -0.3(10) . . . . ?
C12 C7 C8 C9 0.8(11) . . . . ?
C6 C7 C8 C9 -176.3(7) . . . . ?
C12 C7 C8 C14 178.2(6) . . . . ?
C6 C7 C8 C14 1.1(10) . . . . ?
C7 C8 C9 C10 1.0(11) . . . . ?
C14 C8 C9 C10 -176.4(7) . . . . ?
C8 C9 C10 C11 -0.9(12) . . . . ?
C9 C10 C11 C12 -1.0(13) . . . . ?
C6 C7 C12 C11 174.5(7) . . . . ?
C8 C7 C12 C11 -2.6(11) . . . . ?
C6 C7 C12 C3 -2.3(10) . . . . ?
C8 C7 C12 C3 -179.4(7) . . . . ?
C10 C11 C12 C7 2.7(12) . . . . ?
C10 C11 C12 C3 179.3(8) . . . . ?
C4 C3 C12 C7 5.8(11) . . . . ?
N1 C3 C12 C7 -174.9(8) . . . . ?
C4 C3 C12 C11 -170.8(8) . . . . ?
N1 C3 C12 C11 8.5(12) . . . . ?
C14 N2 C13 O1 172.5(7) . . . . ?
C15 N2 C13 O1 -7.2(10) . . . . ?
C14 N2 C13 C6 -7.4(10) . . . . ?
C15 N2 C13 C6 172.9(6) . . . . ?
C5 C6 C13 O1 7.4(11) . . . . ?
C7 C6 C13 O1 -176.8(7) . . . . ?
C5 C6 C13 N2 -172.7(7) . . . . ?
C7 C6 C13 N2 3.1(9) . . . . ?
C13 N2 C14 O2 -175.9(6) . . . . ?
C15 N2 C14 O2 3.8(10) . . . . ?
C13 N2 C14 C8 8.5(10) . . . . ?
C15 N2 C14 C8 -171.8(6) . . . . ?
C9 C8 C14 O2 -3.3(10) . . . . ?
C7 C8 C14 O2 179.3(6) . . . . ?
C9 C8 C14 N2 172.3(7) . . . . ?
C7 C8 C14 N2 -5.0(10) . . . . ?
C14 N2 C15 C16 -88.3(8) . . . . ?
C13 N2 C15 C16 91.4(8) . . . . ?
N2 C15 C16 C17 178.0(6) . . . . ?
C15 C16 C17 C21 78.5(9) . . . . ?
C15 C16 C17 C18 -96.9(8) . . . . ?
C21 C17 C18 C19 2.3(10) . . . . ?
C16 C17 C18 C19 178.0(7) . . . . ?
C20 N3 C19 C18 -0.9(11) . . . . ?
Pt1 N3 C19 C18 173.9(6) . . . . ?
C17 C18 C19 N3 -0.3(12) . . . . ?
C19 N3 C20 C21 0.0(11) . . . . ?
Pt1 N3 C20 C21 -174.7(6) . . . . ?
N3 C20 C21 C17 2.2(11) . . . . ?
C18 C17 C21 C20 -3.2(10) . . . . ?
C16 C17 C21 C20 -178.9(7) . . . . ?
C26 N4 C22 C23 3.1(10) . . . . ?
Pt1 N4 C22 C23 -174.3(5) . . . . ?
N4 C22 C23 C24 -0.3(11) . . . . ?
C22 C23 C24 C25 -2.2(11) . . . . ?
C23 C24 C25 C26 1.9(10) . . . . ?
C22 N4 C26 C25 -3.4(9) . . . . ?
Pt1 N4 C26 C25 174.4(5) . . . . ?
C22 N4 C26 C27 179.3(6) . . . . ?
Pt1 N4 C26 C27 -3.0(7) . . . . ?
C24 C25 C26 N4 0.9(10) . . . . ?
C24 C25 C26 C27 178.0(6) . . . . ?
C31 N5 C27 C28 1.2(11) . . . . ?
Pt1 N5 C27 C28 -176.7(5) . . . . ?
C31 N5 C27 C26 179.3(7) . . . . ?
Pt1 N5 C27 C26 1.3(8) . . . . ?
N4 C26 C27 N5 1.2(9) . . . . ?
C25 C26 C27 N5 -176.1(6) . . . . ?
N4 C26 C27 C28 178.9(7) . . . . ?
C25 C26 C27 C28 1.7(11) . . . . ?
N5 C27 C28 C29 1.8(11) . . . . ?
C26 C27 C28 C29 -175.9(7) . . . . ?
C27 C28 C29 C30 -3.9(12) . . . . ?
C28 C29 C30 C31 2.9(13) . . . . ?
C27 N5 C31 C30 -2.1(11) . . . . ?
Pt1 N5 C31 C30 175.8(6) . . . . ?
C27 N5 C31 C32 -178.9(7) . . . . ?
Pt1 N5 C31 C32 -0.9(9) . . . . ?
C29 C30 C31 N5 0.0(11) . . . . ?
C29 C30 C31 C32 176.2(8) . . . . ?
C36 N6 C32 C33 0.7(11) . . . . ?
Pt1 N6 C32 C33 177.7(6) . . . . ?
C36 N6 C32 C31 179.1(6) . . . . ?
Pt1 N6 C32 C31 -3.9(8) . . . . ?
N5 C31 C32 N6 3.3(10) . . . . ?
C30 C31 C32 N6 -173.1(7) . . . . ?
N5 C31 C32 C33 -178.3(7) . . . . ?
C30 C31 C32 C33 5.3(13) . . . . ?
N6 C32 C33 C34 1.4(12) . . . . ?
C31 C32 C33 C34 -176.9(8) . . . . ?
C32 C33 C34 C35 -1.7(13) . . . . ?
C33 C34 C35 C36 0.1(13) . . . . ?
C34 C35 C36 N6 2.1(13) . . . . ?
C32 N6 C36 C35 -2.4(11) . . . . ?
Pt1 N6 C36 C35 -178.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        64.50
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         2.367
_refine_diff_density_min         -2.317
_refine_diff_density_rms         0.207

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 0.000 -0.263 0.250 163 47 ' '
2 0.000 0.263 0.750 163 47 ' '
3 0.500 0.237 0.250 163 47 ' '
4 0.500 -0.237 0.750 163 47 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 939038'