# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Nolan, Steven'
_publ_contact_author_email       sn17@st-andrews.ac.uk

_publ_section_title              
;
Flexible Cycloalkyl-substituted N-heterocyclic Carbenes
;
loop_
_publ_author_name
S.Nolan
G.Fortman
A.Slawin

# Attachment 'PtMe2-ICy8-2.cif'

data_sngf1
_database_code_depnum_ccdc_archive 'CCDC 762961'
#TrackingRef 'PtMe2-ICy8-2.cif'

# start Validation Reply Form

_vrf_PLAT220_sngf1               
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.09 Ratio
RESPONSE: Correct atom identification.
;
_vrf_PLAT222_sngf1               
;
PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.74 Ratio
RESPONSE: Correct atom identification.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H70 N4 Pt'
_chemical_formula_sum            'C40 H70 N4 Pt'
_chemical_formula_weight         802.09

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.924(3)
_cell_length_b                   14.532(3)
_cell_length_c                   19.717(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3703.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    14175
_cell_measurement_theta_min      2.3483
_cell_measurement_theta_max      28.8370

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    3.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23569
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.31
_reflns_number_total             6756
_reflns_number_gt                6073
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0141P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(9)
_refine_ls_number_reflns         6756
_refine_ls_number_parameters     409
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.003

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 0.33104(2) 0.025571(17) 0.672376(12) 0.01614(8) Uani 1 1 d . . .
C1 C 0.3748(5) 0.1555(5) 0.6995(3) 0.0178(17) Uani 1 1 d . . .
N2 N 0.4726(4) 0.1897(4) 0.7081(2) 0.0160(13) Uani 1 1 d . . .
C3 C 0.4703(6) 0.2781(5) 0.7349(3) 0.0220(18) Uani 1 1 d . . .
H3A H 0.5286 0.3149 0.7461 0.026 Uiso 1 1 calc R . .
C4 C 0.3720(5) 0.3018(5) 0.7420(3) 0.0201(17) Uani 1 1 d . . .
H4A H 0.3463 0.3587 0.7586 0.024 Uiso 1 1 calc R . .
N5 N 0.3137(5) 0.2267(3) 0.7202(2) 0.0165(14) Uani 1 1 d . . .
C6 C 0.5670(5) 0.1347(5) 0.6936(3) 0.0209(17) Uani 1 1 d . . .
H6A H 0.5598 0.1094 0.6467 0.025 Uiso 1 1 calc R . .
C7 C 0.5755(5) 0.0528(4) 0.7423(3) 0.0251(18) Uani 1 1 d . . .
H7A H 0.6281 0.0096 0.7245 0.030 Uiso 1 1 calc R . .
H7B H 0.5084 0.0200 0.7430 0.030 Uiso 1 1 calc R . .
C8 C 0.6051(6) 0.0788(5) 0.8167(3) 0.0280(19) Uani 1 1 d . . .
H8A H 0.5944 0.1457 0.8232 0.034 Uiso 1 1 calc R . .
H8B H 0.5583 0.0461 0.8483 0.034 Uiso 1 1 calc R . .
C9 C 0.7172(5) 0.0550(5) 0.8345(4) 0.035(2) Uani 1 1 d . . .
H9A H 0.7264 0.0668 0.8836 0.042 Uiso 1 1 calc R . .
H9B H 0.7259 -0.0120 0.8276 0.042 Uiso 1 1 calc R . .
C10 C 0.8043(6) 0.1025(5) 0.7979(3) 0.037(2) Uani 1 1 d . . .
H10A H 0.8701 0.0835 0.8195 0.044 Uiso 1 1 calc R . .
H10B H 0.7968 0.1695 0.8052 0.044 Uiso 1 1 calc R . .
C11 C 0.8140(6) 0.0856(5) 0.7218(3) 0.0310(19) Uani 1 1 d . . .
H11A H 0.7835 0.0245 0.7120 0.037 Uiso 1 1 calc R . .
H11B H 0.8886 0.0816 0.7108 0.037 Uiso 1 1 calc R . .
C12 C 0.7650(5) 0.1552(4) 0.6728(4) 0.0229(16) Uani 1 1 d . . .
H12A H 0.8156 0.2053 0.6651 0.027 Uiso 1 1 calc R . .
H12B H 0.7542 0.1240 0.6287 0.027 Uiso 1 1 calc R . .
C13 C 0.6626(6) 0.1992(4) 0.6938(3) 0.0188(15) Uani 1 1 d . . .
H13A H 0.6484 0.2514 0.6629 0.023 Uiso 1 1 calc R . .
H13B H 0.6708 0.2247 0.7400 0.023 Uiso 1 1 calc R . .
C14 C 0.2003(5) 0.2243(5) 0.7259(3) 0.0198(17) Uani 1 1 d . . .
H14A H 0.1752 0.1664 0.7039 0.024 Uiso 1 1 calc R . .
C15 C 0.1745(6) 0.2188(4) 0.8021(3) 0.0228(16) Uani 1 1 d . . .
H15A H 0.1973 0.2767 0.8240 0.027 Uiso 1 1 calc R . .
H15B H 0.2152 0.1680 0.8223 0.027 Uiso 1 1 calc R . .
C16 C 0.0593(5) 0.2033(5) 0.8193(4) 0.0279(18) Uani 1 1 d . . .
H16A H 0.0247 0.1780 0.7786 0.033 Uiso 1 1 calc R . .
H16B H 0.0550 0.1560 0.8553 0.033 Uiso 1 1 calc R . .
C17 C -0.0021(6) 0.2887(5) 0.8431(3) 0.0258(18) Uani 1 1 d . . .
H17A H -0.0767 0.2734 0.8415 0.031 Uiso 1 1 calc R . .
H17B H 0.0158 0.3005 0.8911 0.031 Uiso 1 1 calc R . .
C18 C 0.0140(6) 0.3765(5) 0.8042(3) 0.033(2) Uani 1 1 d . . .
H18A H 0.0885 0.3922 0.8061 0.040 Uiso 1 1 calc R . .
H18B H -0.0241 0.4262 0.8277 0.040 Uiso 1 1 calc R . .
C19 C -0.0201(6) 0.3762(5) 0.7281(3) 0.033(2) Uani 1 1 d . . .
H19A H -0.0953 0.3636 0.7266 0.039 Uiso 1 1 calc R . .
H19B H -0.0095 0.4389 0.7099 0.039 Uiso 1 1 calc R . .
C20 C 0.0334(5) 0.3084(5) 0.6801(4) 0.0296(18) Uani 1 1 d . . .
H20A H 0.0157 0.3249 0.6328 0.036 Uiso 1 1 calc R . .
H20B H 0.0060 0.2459 0.6888 0.036 Uiso 1 1 calc R . .
C21 C 0.1538(6) 0.3062(4) 0.6873(3) 0.0223(17) Uani 1 1 d . . .
H21A H 0.1842 0.3071 0.6412 0.027 Uiso 1 1 calc R . .
H21B H 0.1758 0.3634 0.7104 0.027 Uiso 1 1 calc R . .
C22 C 0.3029(5) 0.0010(4) 0.7756(3) 0.0236(19) Uani 1 1 d . . .
H22A H 0.3372 0.0484 0.8028 0.035 Uiso 1 1 calc R . .
H22B H 0.3300 -0.0597 0.7880 0.035 Uiso 1 1 calc R . .
H22C H 0.2282 0.0027 0.7841 0.035 Uiso 1 1 calc R . .
C31 C 0.3522(5) 0.0319(4) 0.5697(3) 0.0136(13) Uani 1 1 d U . .
N32 N 0.4257(4) -0.0138(4) 0.5325(2) 0.0244(14) Uani 1 1 d . . .
C33 C 0.4073(6) -0.0036(5) 0.4637(3) 0.030(2) Uani 1 1 d . . .
H33A H 0.4489 -0.0275 0.4281 0.036 Uiso 1 1 calc R . .
C34 C 0.3211(6) 0.0456(5) 0.4562(3) 0.0265(18) Uani 1 1 d . . .
H34A H 0.2889 0.0630 0.4148 0.032 Uiso 1 1 calc R . .
N35 N 0.2882(4) 0.0662(4) 0.5214(3) 0.0241(15) Uani 1 1 d . . .
C36 C 0.5093(5) -0.0726(5) 0.5601(3) 0.0215(16) Uani 1 1 d . . .
H36A H 0.5041 -0.0718 0.6107 0.026 Uiso 1 1 calc R . .
C37 C 0.4871(6) -0.1720(5) 0.5355(3) 0.0252(18) Uani 1 1 d . . .
H37A H 0.4140 -0.1869 0.5458 0.030 Uiso 1 1 calc R . .
H37B H 0.4955 -0.1740 0.4857 0.030 Uiso 1 1 calc R . .
C38 C 0.5561(6) -0.2473(5) 0.5669(3) 0.032(2) Uani 1 1 d . . .
H38A H 0.5120 -0.3006 0.5789 0.038 Uiso 1 1 calc R . .
H38B H 0.5863 -0.2232 0.6095 0.038 Uiso 1 1 calc R . .
C39 C 0.6451(6) -0.2814(5) 0.5209(3) 0.030(2) Uani 1 1 d . . .
H39A H 0.6941 -0.3167 0.5494 0.036 Uiso 1 1 calc R . .
H39B H 0.6155 -0.3247 0.4873 0.036 Uiso 1 1 calc R . .
C40 C 0.7060(6) -0.2089(5) 0.4826(3) 0.031(2) Uani 1 1 d . . .
H40A H 0.6571 -0.1718 0.4553 0.037 Uiso 1 1 calc R . .
H40B H 0.7535 -0.2403 0.4507 0.037 Uiso 1 1 calc R . .
C41 C 0.7696(5) -0.1437(5) 0.5272(3) 0.0262(18) Uani 1 1 d . . .
H41A H 0.8157 -0.1815 0.5560 0.031 Uiso 1 1 calc R . .
H41B H 0.8143 -0.1064 0.4971 0.031 Uiso 1 1 calc R . .
C42 C 0.7102(5) -0.0782(5) 0.5731(3) 0.0267(18) Uani 1 1 d . . .
H42A H 0.7580 -0.0293 0.5886 0.032 Uiso 1 1 calc R . .
H42B H 0.6873 -0.1127 0.6138 0.032 Uiso 1 1 calc R . .
C43 C 0.6141(5) -0.0320(5) 0.5404(3) 0.0242(17) Uani 1 1 d . . .
H43A H 0.6144 0.0340 0.5528 0.029 Uiso 1 1 calc R . .
H43B H 0.6213 -0.0358 0.4905 0.029 Uiso 1 1 calc R . .
C44 C 0.1944(5) 0.1196(5) 0.5376(3) 0.0265(19) Uani 1 1 d . . .
H44A H 0.2105 0.1536 0.5804 0.032 Uiso 1 1 calc R . .
C45 C 0.1005(9) 0.0601(8) 0.5535(6) 0.099(4) Uani 1 1 d U . .
H45A H 0.1266 0.0062 0.5790 0.119 Uiso 1 1 calc R . .
H45B H 0.0573 0.0958 0.5855 0.119 Uiso 1 1 calc R . .
C46 C 0.0398(8) 0.0289(9) 0.5085(6) 0.110(4) Uani 1 1 d DU . .
H46A H 0.0230 -0.0350 0.5221 0.132 Uiso 1 1 calc R . .
H46B H 0.0808 0.0244 0.4662 0.132 Uiso 1 1 calc R . .
C47 C -0.0668(6) 0.0761(5) 0.4883(4) 0.044(2) Uani 1 1 d D . .
H47A H -0.1056 0.0918 0.5301 0.053 Uiso 1 1 calc R . .
H47B H -0.1090 0.0319 0.4619 0.053 Uiso 1 1 calc R . .
C48 C -0.0507(7) 0.1619(6) 0.4470(4) 0.046(2) Uani 1 1 d . . .
H48A H -0.1165 0.1771 0.4238 0.055 Uiso 1 1 calc R . .
H48B H 0.0014 0.1486 0.4115 0.055 Uiso 1 1 calc R . .
C49 C -0.0156(8) 0.2455(6) 0.4864(7) 0.084(4) Uani 1 1 d . . .
H49A H -0.0434 0.3002 0.4626 0.101 Uiso 1 1 calc R . .
H49B H -0.0502 0.2431 0.5311 0.101 Uiso 1 1 calc R . .
C50 C 0.0939(7) 0.2629(6) 0.4990(5) 0.047(2) Uani 1 1 d . . .
H50A H 0.1004 0.2789 0.5476 0.056 Uiso 1 1 calc R . .
H50B H 0.1123 0.3190 0.4731 0.056 Uiso 1 1 calc R . .
C51 C 0.1768(7) 0.1928(4) 0.4842(3) 0.0253(17) Uani 1 1 d . . .
H51A H 0.2429 0.2259 0.4770 0.030 Uiso 1 1 calc R . .
H51B H 0.1592 0.1617 0.4410 0.030 Uiso 1 1 calc R . .
C52 C 0.2851(5) -0.1104(4) 0.6585(3) 0.0238(18) Uani 1 1 d U . .
H52A H 0.3458 -0.1507 0.6609 0.036 Uiso 1 1 calc R . .
H52B H 0.2522 -0.1169 0.6140 0.036 Uiso 1 1 calc R . .
H52C H 0.2358 -0.1276 0.6940 0.036 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 0.01606(14) 0.01395(13) 0.01840(12) -0.00052(11) 0.00013(13) -0.00086(13)
C1 0.024(5) 0.020(4) 0.010(3) -0.010(3) 0.003(3) -0.001(3)
N2 0.019(4) 0.012(3) 0.017(3) -0.002(2) -0.003(3) -0.001(3)
C3 0.028(5) 0.014(4) 0.024(4) -0.003(3) -0.004(3) -0.004(4)
C4 0.027(5) 0.011(4) 0.023(4) -0.003(3) -0.002(3) 0.001(3)
N5 0.019(4) 0.017(3) 0.013(3) -0.002(2) -0.006(3) 0.001(3)
C6 0.011(4) 0.028(4) 0.024(4) -0.003(3) 0.001(3) -0.003(3)
C7 0.016(4) 0.023(5) 0.036(4) 0.006(3) 0.001(3) 0.000(3)
C8 0.033(5) 0.027(4) 0.024(4) -0.001(3) 0.007(4) 0.005(4)
C9 0.030(5) 0.053(6) 0.020(4) -0.008(4) -0.008(4) 0.003(4)
C10 0.022(6) 0.048(5) 0.040(5) 0.002(4) -0.011(4) -0.004(4)
C11 0.009(5) 0.044(5) 0.041(5) -0.011(4) -0.001(3) 0.003(4)
C12 0.015(4) 0.017(4) 0.036(4) -0.002(4) 0.003(4) 0.000(3)
C13 0.015(4) 0.013(3) 0.029(4) -0.003(3) 0.001(3) 0.001(4)
C14 0.014(5) 0.015(4) 0.030(4) -0.004(3) 0.002(3) 0.001(3)
C15 0.019(4) 0.026(4) 0.024(4) 0.002(3) 0.003(4) -0.003(4)
C16 0.029(5) 0.026(4) 0.029(4) 0.008(4) 0.003(4) 0.001(4)
C17 0.018(4) 0.035(5) 0.025(4) -0.006(3) 0.011(4) 0.005(4)
C18 0.026(5) 0.033(5) 0.040(5) -0.004(3) 0.009(4) 0.002(4)
C19 0.029(5) 0.027(5) 0.043(5) 0.007(4) 0.012(4) 0.007(4)
C20 0.023(5) 0.035(5) 0.031(4) -0.001(4) -0.005(4) 0.008(4)
C21 0.023(5) 0.026(4) 0.018(4) 0.000(3) 0.005(3) 0.003(4)
C22 0.018(4) 0.025(5) 0.027(4) 0.003(3) -0.003(3) 0.001(3)
C31 0.0133(16) 0.0130(16) 0.0145(15) -0.0012(10) -0.0011(10) -0.0005(10)
N32 0.025(4) 0.026(4) 0.021(3) 0.003(3) 0.002(2) 0.008(3)
C33 0.036(5) 0.040(6) 0.014(4) 0.000(3) 0.007(3) 0.013(4)
C34 0.032(5) 0.035(5) 0.013(3) -0.003(3) -0.008(3) 0.002(4)
N35 0.038(4) 0.021(3) 0.012(3) -0.001(2) 0.006(3) 0.009(3)
C36 0.011(4) 0.024(4) 0.029(4) 0.001(3) 0.000(3) 0.006(4)
C37 0.021(5) 0.026(4) 0.029(4) -0.003(3) 0.000(3) 0.005(4)
C38 0.044(6) 0.027(5) 0.024(4) 0.002(3) 0.005(4) -0.007(4)
C39 0.044(6) 0.021(4) 0.026(4) -0.002(3) 0.001(4) 0.005(4)
C40 0.039(6) 0.028(5) 0.026(4) -0.007(3) 0.006(4) 0.009(4)
C41 0.018(5) 0.038(5) 0.023(4) 0.002(3) 0.004(3) 0.000(4)
C42 0.022(5) 0.026(4) 0.032(4) -0.008(3) -0.003(3) -0.001(4)
C43 0.034(5) 0.023(4) 0.016(4) -0.005(3) 0.000(3) 0.002(4)
C44 0.020(5) 0.033(5) 0.026(4) -0.001(3) -0.003(3) 0.006(4)
C45 0.099(4) 0.099(4) 0.099(4) 0.0022(10) -0.0008(10) -0.0004(10)
C46 0.111(4) 0.109(4) 0.110(4) 0.0007(10) -0.0009(10) -0.0007(10)
C47 0.036(6) 0.044(6) 0.053(5) 0.003(4) -0.022(4) -0.015(5)
C48 0.030(6) 0.061(7) 0.045(5) 0.005(5) -0.021(4) -0.001(5)
C49 0.028(7) 0.034(6) 0.190(12) -0.001(7) -0.023(8) 0.001(5)
C50 0.046(7) 0.031(5) 0.063(6) -0.013(4) -0.021(5) 0.012(5)
C51 0.020(4) 0.020(4) 0.036(4) 0.009(3) -0.003(4) 0.002(4)
C52 0.024(2) 0.023(2) 0.024(2) 0.0012(10) 0.0012(10) 0.0015(10)

_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 C1 2.042(7) . ?
Pt1 C31 2.046(5) . ?
Pt1 C52 2.081(6) . ?
Pt1 C22 2.098(5) . ?
C1 N5 1.365(8) . ?
C1 N2 1.370(8) . ?
N2 C3 1.389(8) . ?
N2 C6 1.487(8) . ?
C3 C4 1.324(9) . ?
C3 H3A 0.9500 . ?
C4 N5 1.394(8) . ?
C4 H4A 0.9500 . ?
N5 C14 1.470(8) . ?
C6 C7 1.534(8) . ?
C6 C13 1.550(9) . ?
C6 H6A 1.0000 . ?
C7 C8 1.561(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.531(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.506(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.527(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.536(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C21 1.535(8) . ?
C14 C15 1.542(8) . ?
C14 H14A 1.0000 . ?
C15 C16 1.543(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.545(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.504(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.564(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.531(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.563(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 N32 1.371(7) . ?
C31 N35 1.355(7) . ?
N32 C33 1.386(7) . ?
N32 C36 1.481(8) . ?
C33 C34 1.332(9) . ?
C33 H33A 0.9500 . ?
C34 N35 1.388(7) . ?
C34 H34A 0.9500 . ?
N35 C44 1.474(8) . ?
C36 C43 1.528(9) . ?
C36 C37 1.551(9) . ?
C36 H36A 1.0000 . ?
C37 C38 1.541(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.547(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.517(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.531(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.522(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.552(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C51 1.513(8) . ?
C44 C45 1.523(12) . ?
C44 H44A 1.0000 . ?
C45 C46 1.268(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.591(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.503(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.512(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.460(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.507(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C1 Pt1 C31 100.4(2) . . ?
C1 Pt1 C52 172.4(2) . . ?
C31 Pt1 C52 87.2(3) . . ?
C1 Pt1 C22 87.2(2) . . ?
C31 Pt1 C22 172.4(3) . . ?
C52 Pt1 C22 85.2(2) . . ?
N5 C1 N2 102.8(5) . . ?
N5 C1 Pt1 128.3(5) . . ?
N2 C1 Pt1 128.6(5) . . ?
C1 N2 C3 111.3(6) . . ?
C1 N2 C6 122.6(5) . . ?
C3 N2 C6 126.0(6) . . ?
C4 C3 N2 107.5(7) . . ?
C4 C3 H3A 126.2 . . ?
N2 C3 H3A 126.2 . . ?
C3 C4 N5 106.5(6) . . ?
C3 C4 H4A 126.8 . . ?
N5 C4 H4A 126.8 . . ?
C1 N5 C4 111.9(6) . . ?
C1 N5 C14 125.5(6) . . ?
C4 N5 C14 122.3(6) . . ?
N2 C6 C7 110.8(5) . . ?
N2 C6 C13 109.2(5) . . ?
C7 C6 C13 114.2(5) . . ?
N2 C6 H6A 107.5 . . ?
C7 C6 H6A 107.5 . . ?
C13 C6 H6A 107.5 . . ?
C6 C7 C8 114.7(6) . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 113.1(6) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9A 107.4 . . ?
C8 C9 H9A 107.4 . . ?
C10 C9 H9B 107.4 . . ?
C8 C9 H9B 107.4 . . ?
H9A C9 H9B 106.9 . . ?
C9 C10 C11 117.3(6) . . ?
C9 C10 H10A 108.0 . . ?
C11 C10 H10A 108.0 . . ?
C9 C10 H10B 108.0 . . ?
C11 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
C10 C11 C12 118.6(6) . . ?
C10 C11 H11A 107.7 . . ?
C12 C11 H11A 107.7 . . ?
C10 C11 H11B 107.7 . . ?
C12 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C13 C12 C11 117.6(6) . . ?
C13 C12 H12A 107.9 . . ?
C11 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
C11 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C12 C13 C6 115.9(5) . . ?
C12 C13 H13A 108.3 . . ?
C6 C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
C6 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N5 C14 C21 109.5(5) . . ?
N5 C14 C15 106.9(5) . . ?
C21 C14 C15 116.0(5) . . ?
N5 C14 H14A 108.1 . . ?
C21 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C14 C15 C16 115.5(6) . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 116.4(6) . . ?
C17 C16 H16A 108.2 . . ?
C15 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
C15 C16 H16B 108.2 . . ?
H16A C16 H16B 107.3 . . ?
C18 C17 C16 117.1(6) . . ?
C18 C17 H17A 108.0 . . ?
C16 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C16 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 C19 116.6(6) . . ?
C17 C18 H18A 108.1 . . ?
C19 C18 H18A 108.1 . . ?
C17 C18 H18B 108.1 . . ?
C19 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C20 C19 C18 117.9(6) . . ?
C20 C19 H19A 107.8 . . ?
C18 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
C18 C19 H19B 107.8 . . ?
H19A C19 H19B 107.2 . . ?
C19 C20 C21 114.0(6) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C14 C21 C20 116.8(6) . . ?
C14 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C14 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
Pt1 C22 H22A 109.5 . . ?
Pt1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Pt1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N32 C31 N35 103.1(5) . . ?
N32 C31 Pt1 126.8(4) . . ?
N35 C31 Pt1 129.0(4) . . ?
C31 N32 C33 110.6(5) . . ?
C31 N32 C36 126.1(5) . . ?
C33 N32 C36 123.1(5) . . ?
C34 C33 N32 108.0(6) . . ?
C34 C33 H33A 126.0 . . ?
N32 C33 H33A 126.0 . . ?
C33 C34 N35 105.6(5) . . ?
C33 C34 H34A 127.2 . . ?
N35 C34 H34A 127.2 . . ?
C34 N35 C31 112.6(6) . . ?
C34 N35 C44 124.4(6) . . ?
C31 N35 C44 123.0(5) . . ?
N32 C36 C43 109.3(5) . . ?
N32 C36 C37 106.7(6) . . ?
C43 C36 C37 116.4(6) . . ?
N32 C36 H36A 108.0 . . ?
C43 C36 H36A 108.0 . . ?
C37 C36 H36A 108.0 . . ?
C38 C37 C36 115.4(6) . . ?
C38 C37 H37A 108.4 . . ?
C36 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C36 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 C39 114.9(6) . . ?
C37 C38 H38A 108.5 . . ?
C39 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
C39 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C40 C39 C38 117.1(6) . . ?
C40 C39 H39A 108.0 . . ?
C38 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
C38 C39 H39B 108.0 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 C41 115.0(6) . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 117.3(6) . . ?
C42 C41 H41A 108.0 . . ?
C40 C41 H41A 108.0 . . ?
C42 C41 H41B 108.0 . . ?
C40 C41 H41B 108.0 . . ?
H41A C41 H41B 107.2 . . ?
C41 C42 C43 115.2(6) . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
C43 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C36 C43 C42 115.8(6) . . ?
C36 C43 H43A 108.3 . . ?
C42 C43 H43A 108.3 . . ?
C36 C43 H43B 108.3 . . ?
C42 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
N35 C44 C51 110.1(6) . . ?
N35 C44 C45 113.6(7) . . ?
C51 C44 C45 115.0(7) . . ?
N35 C44 H44A 105.8 . . ?
C51 C44 H44A 105.8 . . ?
C45 C44 H44A 105.7 . . ?
C46 C45 C44 123.4(11) . . ?
C46 C45 H45A 106.4 . . ?
C44 C45 H45A 106.5 . . ?
C46 C45 H45B 106.5 . . ?
C44 C45 H45B 106.5 . . ?
H45A C45 H45B 106.5 . . ?
C45 C46 C47 123.9(11) . . ?
C45 C46 H46A 106.3 . . ?
C47 C46 H46A 106.3 . . ?
C45 C46 H46B 106.4 . . ?
C47 C46 H46B 106.4 . . ?
H46A C46 H46B 106.4 . . ?
C46 C47 C48 111.9(8) . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 115.5(8) . . ?
C47 C48 H48A 108.4 . . ?
C49 C48 H48A 108.4 . . ?
C47 C48 H48B 108.4 . . ?
C49 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
C50 C49 C48 121.1(9) . . ?
C50 C49 H49A 107.0 . . ?
C48 C49 H49A 107.0 . . ?
C50 C49 H49B 107.0 . . ?
C48 C49 H49B 107.0 . . ?
H49A C49 H49B 106.8 . . ?
C49 C50 C51 122.7(7) . . ?
C49 C50 H50A 106.7 . . ?
C51 C50 H50A 106.7 . . ?
C49 C50 H50B 106.7 . . ?
C51 C50 H50B 106.7 . . ?
H50A C50 H50B 106.6 . . ?
C50 C51 C44 116.6(7) . . ?
C50 C51 H51A 108.1 . . ?
C44 C51 H51A 108.2 . . ?
C50 C51 H51B 108.1 . . ?
C44 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
Pt1 C52 H52A 109.5 . . ?
Pt1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Pt1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
C31 Pt1 C1 N5 107.2(5) . . . . ?
C22 Pt1 C1 N5 -72.8(5) . . . . ?
C31 Pt1 C1 N2 -80.4(6) . . . . ?
C22 Pt1 C1 N2 99.7(6) . . . . ?
N5 C1 N2 C3 1.4(7) . . . . ?
Pt1 C1 N2 C3 -172.5(4) . . . . ?
N5 C1 N2 C6 178.4(5) . . . . ?
Pt1 C1 N2 C6 4.4(8) . . . . ?
C1 N2 C3 C4 -1.4(7) . . . . ?
C6 N2 C3 C4 -178.3(6) . . . . ?
N2 C3 C4 N5 0.8(7) . . . . ?
N2 C1 N5 C4 -0.9(6) . . . . ?
Pt1 C1 N5 C4 173.0(4) . . . . ?
N2 C1 N5 C14 -175.4(5) . . . . ?
Pt1 C1 N5 C14 -1.5(9) . . . . ?
C3 C4 N5 C1 0.1(7) . . . . ?
C3 C4 N5 C14 174.8(5) . . . . ?
C1 N2 C6 C7 -65.4(7) . . . . ?
C3 N2 C6 C7 111.1(7) . . . . ?
C1 N2 C6 C13 168.0(5) . . . . ?
C3 N2 C6 C13 -15.5(8) . . . . ?
N2 C6 C7 C8 -72.2(7) . . . . ?
C13 C6 C7 C8 51.5(8) . . . . ?
C6 C7 C8 C9 -105.5(7) . . . . ?
C7 C8 C9 C10 64.0(9) . . . . ?
C8 C9 C10 C11 -63.9(10) . . . . ?
C9 C10 C11 C12 95.5(8) . . . . ?
C10 C11 C12 C13 -36.4(9) . . . . ?
C11 C12 C13 C6 -70.2(8) . . . . ?
N2 C6 C13 C12 -174.2(5) . . . . ?
C7 C6 C13 C12 61.1(7) . . . . ?
C1 N5 C14 C21 -128.0(6) . . . . ?
C4 N5 C14 C21 58.1(7) . . . . ?
C1 N5 C14 C15 105.6(6) . . . . ?
C4 N5 C14 C15 -68.4(7) . . . . ?
N5 C14 C15 C16 -172.7(5) . . . . ?
C21 C14 C15 C16 64.9(8) . . . . ?
C14 C15 C16 C17 -102.4(7) . . . . ?
C15 C16 C17 C18 44.2(9) . . . . ?
C16 C17 C18 C19 63.7(9) . . . . ?
C17 C18 C19 C20 -61.5(9) . . . . ?
C18 C19 C20 C21 -46.3(9) . . . . ?
N5 C14 C21 C20 172.7(5) . . . . ?
C15 C14 C21 C20 -66.3(8) . . . . ?
C19 C20 C21 C14 103.2(7) . . . . ?
C1 Pt1 C31 N32 111.5(6) . . . . ?
C52 Pt1 C31 N32 -67.7(6) . . . . ?
C1 Pt1 C31 N35 -82.4(6) . . . . ?
C52 Pt1 C31 N35 98.5(6) . . . . ?
N35 C31 N32 C33 2.2(7) . . . . ?
Pt1 C31 N32 C33 171.2(5) . . . . ?
N35 C31 N32 C36 -173.3(6) . . . . ?
Pt1 C31 N32 C36 -4.3(10) . . . . ?
C31 N32 C33 C34 -2.0(8) . . . . ?
C36 N32 C33 C34 173.7(6) . . . . ?
N32 C33 C34 N35 0.8(8) . . . . ?
C33 C34 N35 C31 0.6(8) . . . . ?
C33 C34 N35 C44 -179.5(6) . . . . ?
N32 C31 N35 C34 -1.7(7) . . . . ?
Pt1 C31 N35 C34 -170.4(5) . . . . ?
N32 C31 N35 C44 178.4(6) . . . . ?
Pt1 C31 N35 C44 9.7(9) . . . . ?
C31 N32 C36 C43 -118.8(7) . . . . ?
C33 N32 C36 C43 66.2(8) . . . . ?
C31 N32 C36 C37 114.5(7) . . . . ?
C33 N32 C36 C37 -60.6(8) . . . . ?
N32 C36 C37 C38 -171.5(5) . . . . ?
C43 C36 C37 C38 66.1(8) . . . . ?
C36 C37 C38 C39 -101.5(7) . . . . ?
C37 C38 C39 C40 43.6(9) . . . . ?
C38 C39 C40 C41 65.9(9) . . . . ?
C39 C40 C41 C42 -66.8(9) . . . . ?
C40 C41 C42 C43 -42.3(9) . . . . ?
N32 C36 C43 C42 172.4(5) . . . . ?
C37 C36 C43 C42 -66.6(8) . . . . ?
C41 C42 C43 C36 102.1(7) . . . . ?
C34 N35 C44 C51 -34.1(9) . . . . ?
C31 N35 C44 C51 145.8(6) . . . . ?
C34 N35 C44 C45 96.6(8) . . . . ?
C31 N35 C44 C45 -83.6(8) . . . . ?
N35 C44 C45 C46 -86.2(13) . . . . ?
C51 C44 C45 C46 42.0(15) . . . . ?
C44 C45 C46 C47 -97.2(14) . . . . ?
C45 C46 C47 C48 74.1(15) . . . . ?
C46 C47 C48 C49 -76.0(10) . . . . ?
C47 C48 C49 C50 87.3(13) . . . . ?
C48 C49 C50 C51 -10.2(17) . . . . ?
C49 C50 C51 C44 -82.4(12) . . . . ?
N35 C44 C51 C50 -170.6(6) . . . . ?
C45 C44 C51 C50 59.5(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.330
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.141


# Attachment 'PtMe2-ICy7-.cif'

data_sngf2
_database_code_depnum_ccdc_archive 'CCDC 762962'
#TrackingRef 'PtMe2-ICy7-.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H62 N4 Pt'
_chemical_formula_sum            'C36 H62 N4 Pt'
_chemical_formula_weight         745.99

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   19.481(4)
_cell_length_b                   15.267(3)
_cell_length_c                   22.882(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6806(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    14672
_cell_measurement_theta_min      2.0643
_cell_measurement_theta_max      28.8199

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_absorpt_coefficient_mu    4.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41103
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_av_sigmaI/netI    0.1162
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.32
_reflns_number_total             6210
_reflns_number_gt                3968
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0246P)^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         6210
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.007
_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 0.119077(15) 0.22260(2) 0.217655(15) 0.02189(12) Uani 1 1 d . . .
C1 C 0.0929(4) 0.3421(5) 0.1812(5) 0.030(2) Uani 1 1 d . . .
N2 N 0.0797(3) 0.3621(4) 0.1244(3) 0.0203(17) Uani 1 1 d . . .
C3 C 0.0542(5) 0.4471(6) 0.1207(4) 0.028(2) Uani 1 1 d . . .
H3A H 0.0397 0.4762 0.0862 0.034 Uiso 1 1 calc R . .
C4 C 0.0540(5) 0.4804(6) 0.1750(4) 0.030(2) Uani 1 1 d . . .
H4A H 0.0396 0.5375 0.1862 0.036 Uiso 1 1 calc R . .
N5 N 0.0789(3) 0.4153(4) 0.2119(3) 0.0236(18) Uani 1 1 d . . .
C6 C 0.0815(5) 0.2989(5) 0.0754(4) 0.030(2) Uani 1 1 d . . .
H6A H 0.1078 0.2466 0.0891 0.036 Uiso 1 1 calc R . .
C7 C 0.1204(5) 0.3369(6) 0.0224(4) 0.033(2) Uani 1 1 d . . .
H7A H 0.1435 0.2875 0.0024 0.040 Uiso 1 1 calc R . .
H7B H 0.1570 0.3756 0.0377 0.040 Uiso 1 1 calc R . .
C8 C 0.0805(5) 0.3890(6) -0.0244(4) 0.041(3) Uani 1 1 d . . .
H8A H 0.0460 0.4265 -0.0047 0.050 Uiso 1 1 calc R . .
H8B H 0.1128 0.4280 -0.0453 0.050 Uiso 1 1 calc R . .
C9 C 0.0441(5) 0.3313(6) -0.0686(4) 0.038(3) Uani 1 1 d . . .
H9A H 0.0780 0.2891 -0.0844 0.045 Uiso 1 1 calc R . .
H9B H 0.0289 0.3687 -0.1015 0.045 Uiso 1 1 calc R . .
C10 C -0.0176(5) 0.2799(7) -0.0467(4) 0.044(3) Uani 1 1 d . . .
H10A H -0.0362 0.2447 -0.0793 0.052 Uiso 1 1 calc R . .
H10B H -0.0536 0.3217 -0.0344 0.052 Uiso 1 1 calc R . .
C11 C -0.0013(5) 0.2183(6) 0.0049(4) 0.036(3) Uani 1 1 d . . .
H11A H 0.0408 0.1846 -0.0041 0.043 Uiso 1 1 calc R . .
H11B H -0.0395 0.1761 0.0097 0.043 Uiso 1 1 calc R . .
C12 C 0.0091(4) 0.2686(6) 0.0629(4) 0.031(2) Uani 1 1 d . . .
H12A H -0.0213 0.3205 0.0627 0.037 Uiso 1 1 calc R . .
H12B H -0.0059 0.2303 0.0954 0.037 Uiso 1 1 calc R . .
C13 C 0.0853(4) 0.4246(6) 0.2763(4) 0.028(2) Uani 1 1 d . . .
H13A H 0.1040 0.3683 0.2920 0.033 Uiso 1 1 calc R . .
C14 C 0.0142(4) 0.4386(6) 0.3036(4) 0.030(2) Uani 1 1 d . . .
H14A H -0.0016 0.4988 0.2949 0.036 Uiso 1 1 calc R . .
H14B H -0.0188 0.3972 0.2857 0.036 Uiso 1 1 calc R . .
C15 C 0.0151(5) 0.4251(5) 0.3690(4) 0.030(2) Uani 1 1 d . . .
H15A H 0.0495 0.3794 0.3781 0.036 Uiso 1 1 calc R . .
H15B H -0.0303 0.4022 0.3810 0.036 Uiso 1 1 calc R . .
C16 C 0.0313(5) 0.5063(6) 0.4065(5) 0.042(3) Uani 1 1 d . . .
H16A H 0.0429 0.4867 0.4465 0.051 Uiso 1 1 calc R . .
H16B H -0.0106 0.5428 0.4091 0.051 Uiso 1 1 calc R . .
C17 C 0.0906(5) 0.5634(6) 0.3830(4) 0.037(3) Uani 1 1 d . . .
H17A H 0.0718 0.6052 0.3541 0.045 Uiso 1 1 calc R . .
H17B H 0.1096 0.5981 0.4158 0.045 Uiso 1 1 calc R . .
C18 C 0.1489(5) 0.5128(6) 0.3545(4) 0.035(2) Uani 1 1 d . . .
H18A H 0.1543 0.4559 0.3747 0.042 Uiso 1 1 calc R . .
H18B H 0.1921 0.5460 0.3595 0.042 Uiso 1 1 calc R . .
C19 C 0.1375(4) 0.4956(5) 0.2884(4) 0.025(2) Uani 1 1 d . . .
H19A H 0.1221 0.5505 0.2696 0.030 Uiso 1 1 calc R . .
H19B H 0.1818 0.4787 0.2705 0.030 Uiso 1 1 calc R . .
C20 C 0.0169(4) 0.2119(5) 0.2426(4) 0.028(2) Uani 1 1 d . . .
H20A H 0.0022 0.1508 0.2391 0.042 Uiso 1 1 calc R . .
H20B H -0.0115 0.2488 0.2172 0.042 Uiso 1 1 calc R . .
H20C H 0.0119 0.2311 0.2832 0.042 Uiso 1 1 calc R . .
C21 C 0.2209(5) 0.2174(5) 0.1984(4) 0.029(2) Uani 1 1 d . . .
N22 N 0.2521(3) 0.1643(4) 0.1589(3) 0.0257(18) Uani 1 1 d . . .
C23 C 0.3236(4) 0.1712(6) 0.1630(5) 0.036(3) Uani 1 1 d . . .
H23A H 0.3564 0.1420 0.1391 0.043 Uiso 1 1 calc R . .
C24 C 0.3370(5) 0.2261(6) 0.2064(4) 0.031(2) Uani 1 1 d . . .
H24A H 0.3810 0.2427 0.2205 0.037 Uiso 1 1 calc R . .
N25 N 0.2743(3) 0.2544(4) 0.2270(3) 0.0226(18) Uani 1 1 d . . .
C26 C 0.2143(5) 0.1016(5) 0.1211(4) 0.027(2) Uani 1 1 d . . .
H26A H 0.1643 0.1083 0.1298 0.033 Uiso 1 1 calc R . .
C27 C 0.2350(5) 0.0084(6) 0.1381(5) 0.040(3) Uani 1 1 d . . .
H27A H 0.2808 -0.0049 0.1216 0.048 Uiso 1 1 calc R . .
H27B H 0.2382 0.0040 0.1812 0.048 Uiso 1 1 calc R . .
C28 C 0.1833(5) -0.0582(6) 0.1158(5) 0.038(3) Uani 1 1 d . . .
H28A H 0.1853 -0.1097 0.1420 0.045 Uiso 1 1 calc R . .
H28B H 0.1370 -0.0322 0.1202 0.045 Uiso 1 1 calc R . .
C29 C 0.1894(5) -0.0911(6) 0.0537(5) 0.043(3) Uani 1 1 d . . .
H29A H 0.1438 -0.1126 0.0411 0.052 Uiso 1 1 calc R . .
H29B H 0.2211 -0.1418 0.0535 0.052 Uiso 1 1 calc R . .
C30 C 0.2150(5) -0.0244(6) 0.0079(4) 0.039(3) Uani 1 1 d . . .
H30A H 0.2657 -0.0213 0.0103 0.047 Uiso 1 1 calc R . .
H30B H 0.2030 -0.0463 -0.0315 0.047 Uiso 1 1 calc R . .
C31 C 0.1862(5) 0.0677(6) 0.0147(4) 0.037(3) Uani 1 1 d . . .
H31A H 0.1865 0.0967 -0.0240 0.045 Uiso 1 1 calc R . .
H31B H 0.1378 0.0634 0.0276 0.045 Uiso 1 1 calc R . .
C32 C 0.2251(5) 0.1251(6) 0.0577(4) 0.029(2) Uani 1 1 d . . .
H32A H 0.2747 0.1212 0.0488 0.035 Uiso 1 1 calc R . .
H32B H 0.2109 0.1867 0.0517 0.035 Uiso 1 1 calc R . .
C33 C 0.2656(5) 0.3000(5) 0.2832(5) 0.032(2) Uani 1 1 d . . .
H33A H 0.2176 0.3232 0.2840 0.038 Uiso 1 1 calc R . .
C34 C 0.3144(5) 0.3800(6) 0.2886(5) 0.036(3) Uani 1 1 d . . .
H34A H 0.3357 0.3893 0.2499 0.043 Uiso 1 1 calc R . .
H34B H 0.2854 0.4320 0.2966 0.043 Uiso 1 1 calc R . .
C35 C 0.3715(5) 0.3797(6) 0.3333(4) 0.037(3) Uani 1 1 d . . .
H35A H 0.4034 0.4282 0.3243 0.044 Uiso 1 1 calc R . .
H35B H 0.3974 0.3242 0.3296 0.044 Uiso 1 1 calc R . .
C36 C 0.3470(5) 0.3891(7) 0.3970(5) 0.049(3) Uani 1 1 d . . .
H36A H 0.3857 0.4107 0.4210 0.058 Uiso 1 1 calc R . .
H36B H 0.3103 0.4339 0.3984 0.058 Uiso 1 1 calc R . .
C37 C 0.3198(5) 0.3042(6) 0.4240(5) 0.040(3) Uani 1 1 d . . .
H37A H 0.3574 0.2605 0.4241 0.048 Uiso 1 1 calc R . .
H37B H 0.3075 0.3159 0.4652 0.048 Uiso 1 1 calc R . .
C38 C 0.2578(5) 0.2641(7) 0.3935(5) 0.047(3) Uani 1 1 d . . .
H38A H 0.2413 0.2139 0.4170 0.057 Uiso 1 1 calc R . .
H38B H 0.2206 0.3082 0.3925 0.057 Uiso 1 1 calc R . .
C39 C 0.2714(5) 0.2333(6) 0.3324(4) 0.035(3) Uani 1 1 d . . .
H39A H 0.2390 0.1849 0.3239 0.042 Uiso 1 1 calc R . .
H39B H 0.3182 0.2083 0.3313 0.042 Uiso 1 1 calc R . .
C40 C 0.1308(4) 0.1031(5) 0.2603(4) 0.022(2) Uani 1 1 d . . .
H40A H 0.1797 0.0891 0.2636 0.033 Uiso 1 1 calc R . .
H40B H 0.1075 0.0571 0.2380 0.033 Uiso 1 1 calc R . .
H40C H 0.1106 0.1069 0.2995 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
Pt1 0.0188(2) 0.0194(2) 0.0274(2) 0.00102(17) -0.00145(17) -0.00020(15)
C1 0.005(4) 0.018(5) 0.066(8) -0.001(5) -0.004(5) 0.001(4)
N2 0.017(4) 0.026(4) 0.018(5) 0.000(3) -0.006(3) 0.001(3)
C3 0.030(6) 0.031(6) 0.023(6) 0.008(5) -0.004(5) -0.001(4)
C4 0.030(6) 0.022(5) 0.039(7) 0.012(5) -0.005(5) -0.004(4)
N5 0.022(4) 0.019(4) 0.030(5) 0.002(4) -0.003(4) 0.004(3)
C6 0.035(6) 0.028(6) 0.028(6) -0.001(4) -0.005(5) -0.006(4)
C7 0.035(6) 0.038(5) 0.025(6) 0.012(5) 0.001(5) -0.003(5)
C8 0.063(8) 0.031(6) 0.030(7) 0.011(5) 0.011(6) -0.005(5)
C9 0.063(7) 0.027(5) 0.023(6) -0.003(5) -0.009(5) 0.017(5)
C10 0.044(7) 0.059(7) 0.028(6) -0.020(6) -0.010(5) 0.025(6)
C11 0.031(6) 0.033(6) 0.044(7) -0.005(5) -0.001(5) -0.011(5)
C12 0.024(5) 0.030(5) 0.038(7) -0.002(5) 0.003(5) -0.005(4)
C13 0.017(5) 0.032(5) 0.033(7) 0.010(5) 0.000(5) 0.001(4)
C14 0.016(5) 0.029(5) 0.045(7) 0.005(5) 0.000(5) 0.004(4)
C15 0.027(6) 0.029(5) 0.034(7) 0.008(4) 0.008(5) 0.012(4)
C16 0.055(7) 0.034(6) 0.038(7) 0.001(5) 0.009(6) 0.009(5)
C17 0.038(6) 0.044(6) 0.029(6) -0.009(5) -0.003(5) -0.003(5)
C18 0.038(6) 0.026(5) 0.040(7) -0.003(5) -0.004(5) -0.002(4)
C19 0.018(5) 0.023(5) 0.032(6) 0.002(4) -0.003(5) 0.001(4)
C20 0.018(5) 0.021(5) 0.044(7) -0.006(4) -0.011(5) 0.002(4)
C21 0.031(6) 0.015(4) 0.042(7) 0.001(4) -0.001(5) -0.007(4)
N22 0.013(4) 0.029(4) 0.035(5) -0.003(4) 0.004(4) 0.000(3)
C23 0.017(5) 0.046(6) 0.045(7) 0.006(6) 0.014(5) 0.011(5)
C24 0.028(6) 0.027(5) 0.038(7) 0.003(5) 0.008(5) 0.004(4)
N25 0.012(4) 0.021(4) 0.035(5) -0.006(3) -0.003(4) 0.004(3)
C26 0.021(5) 0.027(5) 0.033(6) 0.007(4) -0.006(5) 0.003(4)
C27 0.044(7) 0.036(6) 0.039(7) -0.002(5) -0.008(5) 0.000(5)
C28 0.041(7) 0.031(6) 0.041(7) -0.003(5) -0.004(5) -0.005(5)
C29 0.050(7) 0.042(6) 0.038(7) -0.014(5) 0.009(6) -0.008(5)
C30 0.029(6) 0.059(7) 0.029(7) -0.005(5) -0.004(5) -0.002(5)
C31 0.039(7) 0.041(6) 0.031(7) -0.003(5) -0.002(5) 0.014(5)
C32 0.022(5) 0.032(5) 0.033(7) -0.002(4) 0.002(5) 0.013(4)
C33 0.029(6) 0.028(5) 0.039(7) -0.002(5) 0.003(5) 0.001(4)
C34 0.030(6) 0.033(5) 0.046(7) 0.002(5) -0.006(5) 0.003(4)
C35 0.030(6) 0.043(6) 0.037(7) -0.005(5) -0.004(5) -0.004(4)
C36 0.045(7) 0.047(7) 0.053(8) -0.012(6) -0.007(6) 0.012(5)
C37 0.033(6) 0.049(7) 0.038(7) -0.008(5) -0.002(5) 0.007(5)
C38 0.031(6) 0.064(8) 0.048(8) 0.006(6) -0.002(6) -0.018(5)
C39 0.030(6) 0.033(6) 0.043(7) 0.000(5) -0.013(5) -0.010(4)
C40 0.028(5) 0.013(4) 0.025(5) 0.004(4) -0.006(4) -0.001(4)

_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 C21 2.033(9) . ?
Pt1 C1 2.069(9) . ?
Pt1 C20 2.077(8) . ?
Pt1 C40 2.081(7) . ?
C1 N5 1.348(11) . ?
C1 N2 1.360(12) . ?
N2 C3 1.392(10) . ?
N2 C6 1.480(11) . ?
C3 C4 1.343(13) . ?
C3 H3A 0.9500 . ?
C4 N5 1.391(11) . ?
C4 H4A 0.9500 . ?
N5 C13 1.485(12) . ?
C6 C12 1.512(12) . ?
C6 C7 1.544(12) . ?
C6 H6A 1.0000 . ?
C7 C8 1.544(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.517(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.542(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.546(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C19 1.512(11) . ?
C13 C14 1.534(12) . ?
C13 H13A 1.0000 . ?
C14 C15 1.511(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.539(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.545(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.549(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N25 1.353(11) . ?
C21 N22 1.358(11) . ?
N22 C23 1.401(10) . ?
N22 C26 1.485(11) . ?
C23 C24 1.327(13) . ?
C23 H23A 0.9500 . ?
C24 N25 1.379(10) . ?
C24 H24A 0.9500 . ?
N25 C33 1.471(12) . ?
C26 C32 1.510(12) . ?
C26 C27 1.530(12) . ?
C26 H26A 1.0000 . ?
C27 C28 1.519(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.512(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.543(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.522(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.520(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C39 1.523(13) . ?
C33 C34 1.552(12) . ?
C33 H33A 1.0000 . ?
C34 C35 1.511(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.540(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.532(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.523(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.499(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C21 Pt1 C1 100.8(3) . . ?
C21 Pt1 C20 172.4(3) . . ?
C1 Pt1 C20 86.8(3) . . ?
C21 Pt1 C40 87.7(3) . . ?
C1 Pt1 C40 171.3(3) . . ?
C20 Pt1 C40 84.7(3) . . ?
N5 C1 N2 105.9(7) . . ?
N5 C1 Pt1 124.8(8) . . ?
N2 C1 Pt1 129.0(7) . . ?
C1 N2 C3 109.6(7) . . ?
C1 N2 C6 125.0(7) . . ?
C3 N2 C6 124.7(8) . . ?
C4 C3 N2 107.3(8) . . ?
C4 C3 H3A 126.4 . . ?
N2 C3 H3A 126.4 . . ?
C3 C4 N5 106.9(8) . . ?
C3 C4 H4A 126.6 . . ?
N5 C4 H4A 126.6 . . ?
C1 N5 C4 110.3(8) . . ?
C1 N5 C13 125.4(7) . . ?
C4 N5 C13 124.2(7) . . ?
N2 C6 C12 108.8(7) . . ?
N2 C6 C7 111.2(7) . . ?
C12 C6 C7 115.2(8) . . ?
N2 C6 H6A 107.1 . . ?
C12 C6 H6A 107.1 . . ?
C7 C6 H6A 107.1 . . ?
C6 C7 C8 119.3(8) . . ?
C6 C7 H7A 107.5 . . ?
C8 C7 H7A 107.5 . . ?
C6 C7 H7B 107.5 . . ?
C8 C7 H7B 107.5 . . ?
H7A C7 H7B 107.0 . . ?
C9 C8 C7 113.5(8) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 116.6(8) . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C11 113.9(8) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 C12 112.4(8) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C6 C12 C11 115.9(8) . . ?
C6 C12 H12A 108.3 . . ?
C11 C12 H12A 108.3 . . ?
C6 C12 H12B 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
N5 C13 C19 107.9(7) . . ?
N5 C13 C14 110.0(7) . . ?
C19 C13 C14 115.6(8) . . ?
N5 C13 H13A 107.7 . . ?
C19 C13 H13A 107.7 . . ?
C14 C13 H13A 107.7 . . ?
C15 C14 C13 111.9(8) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 116.4(8) . . ?
C14 C15 H15A 108.2 . . ?
C16 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 C17 114.5(8) . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 114.9(8) . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 113.4(8) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C13 C19 C18 113.4(8) . . ?
C13 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C13 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
Pt1 C20 H20A 109.5 . . ?
Pt1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Pt1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N25 C21 N22 103.2(7) . . ?
N25 C21 Pt1 129.0(7) . . ?
N22 C21 Pt1 127.1(6) . . ?
C21 N22 C23 110.9(8) . . ?
C21 N22 C26 123.5(7) . . ?
C23 N22 C26 125.4(8) . . ?
C24 C23 N22 107.0(8) . . ?
C24 C23 H23A 126.5 . . ?
N22 C23 H23A 126.5 . . ?
C23 C24 N25 106.3(8) . . ?
C23 C24 H24A 126.9 . . ?
N25 C24 H24A 126.9 . . ?
C21 N25 C24 112.6(8) . . ?
C21 N25 C33 122.1(7) . . ?
C24 N25 C33 123.3(8) . . ?
N22 C26 C32 109.7(7) . . ?
N22 C26 C27 108.7(7) . . ?
C32 C26 C27 115.4(8) . . ?
N22 C26 H26A 107.6 . . ?
C32 C26 H26A 107.6 . . ?
C27 C26 H26A 107.6 . . ?
C28 C27 C26 111.2(8) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 119.1(9) . . ?
C29 C28 H28A 107.5 . . ?
C27 C28 H28A 107.5 . . ?
C29 C28 H28B 107.5 . . ?
C27 C28 H28B 107.5 . . ?
H28A C28 H28B 107.0 . . ?
C28 C29 C30 116.4(8) . . ?
C28 C29 H29A 108.2 . . ?
C30 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C31 C30 C29 114.9(9) . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 C30 114.5(8) . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C26 C32 C31 114.6(8) . . ?
C26 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
C26 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
N25 C33 C39 108.7(7) . . ?
N25 C33 C34 111.9(8) . . ?
C39 C33 C34 115.0(8) . . ?
N25 C33 H33A 107.0 . . ?
C39 C33 H33A 107.0 . . ?
C34 C33 H33A 107.0 . . ?
C35 C34 C33 120.1(8) . . ?
C35 C34 H34A 107.3 . . ?
C33 C34 H34A 107.3 . . ?
C35 C34 H34B 107.3 . . ?
C33 C34 H34B 107.3 . . ?
H34A C34 H34B 106.9 . . ?
C34 C35 C36 114.3(8) . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C35 114.2(8) . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 115.4(9) . . ?
C38 C37 H37A 108.4 . . ?
C36 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C36 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C39 C38 C37 114.4(8) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C33 117.8(8) . . ?
C38 C39 H39A 107.8 . . ?
C33 C39 H39A 107.8 . . ?
C38 C39 H39B 107.8 . . ?
C33 C39 H39B 107.8 . . ?
H39A C39 H39B 107.2 . . ?
Pt1 C40 H40A 109.5 . . ?
Pt1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Pt1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C21 Pt1 C1 N5 -107.0(7) . . . . ?
C20 Pt1 C1 N5 72.9(7) . . . . ?
C21 Pt1 C1 N2 80.1(8) . . . . ?
C20 Pt1 C1 N2 -99.9(8) . . . . ?
N5 C1 N2 C3 -2.8(9) . . . . ?
Pt1 C1 N2 C3 171.1(6) . . . . ?
N5 C1 N2 C6 -173.8(7) . . . . ?
Pt1 C1 N2 C6 0.1(12) . . . . ?
C1 N2 C3 C4 2.1(10) . . . . ?
C6 N2 C3 C4 173.1(8) . . . . ?
N2 C3 C4 N5 -0.5(10) . . . . ?
N2 C1 N5 C4 2.6(9) . . . . ?
Pt1 C1 N5 C4 -171.7(6) . . . . ?
N2 C1 N5 C13 179.5(7) . . . . ?
Pt1 C1 N5 C13 5.2(11) . . . . ?
C3 C4 N5 C1 -1.3(10) . . . . ?
C3 C4 N5 C13 -178.3(7) . . . . ?
C1 N2 C6 C12 97.7(10) . . . . ?
C3 N2 C6 C12 -71.9(10) . . . . ?
C1 N2 C6 C7 -134.4(8) . . . . ?
C3 N2 C6 C7 56.0(11) . . . . ?
N2 C6 C7 C8 -90.0(10) . . . . ?
C12 C6 C7 C8 34.3(12) . . . . ?
C6 C7 C8 C9 -81.5(11) . . . . ?
C7 C8 C9 C10 70.5(11) . . . . ?
C8 C9 C10 C11 -57.9(11) . . . . ?
C9 C10 C11 C12 74.1(10) . . . . ?
N2 C6 C12 C11 167.2(7) . . . . ?
C7 C6 C12 C11 41.5(11) . . . . ?
C10 C11 C12 C6 -88.8(10) . . . . ?
C1 N5 C13 C19 119.0(8) . . . . ?
C4 N5 C13 C19 -64.5(10) . . . . ?
C1 N5 C13 C14 -114.1(9) . . . . ?
C4 N5 C13 C14 62.4(10) . . . . ?
N5 C13 C14 C15 165.2(7) . . . . ?
C19 C13 C14 C15 -72.3(10) . . . . ?
C13 C14 C15 C16 89.2(9) . . . . ?
C14 C15 C16 C17 -43.0(12) . . . . ?
C15 C16 C17 C18 -35.8(12) . . . . ?
C16 C17 C18 C19 87.8(10) . . . . ?
N5 C13 C19 C18 179.6(7) . . . . ?
C14 C13 C19 C18 56.0(10) . . . . ?
C17 C18 C19 C13 -75.1(10) . . . . ?
C1 Pt1 C21 N25 82.3(9) . . . . ?
C40 Pt1 C21 N25 -95.9(8) . . . . ?
C1 Pt1 C21 N22 -109.0(8) . . . . ?
C40 Pt1 C21 N22 72.8(8) . . . . ?
N25 C21 N22 C23 -1.4(10) . . . . ?
Pt1 C21 N22 C23 -172.4(7) . . . . ?
N25 C21 N22 C26 173.0(7) . . . . ?
Pt1 C21 N22 C26 2.0(13) . . . . ?
C21 N22 C23 C24 2.2(11) . . . . ?
C26 N22 C23 C24 -172.1(8) . . . . ?
N22 C23 C24 N25 -2.0(10) . . . . ?
N22 C21 N25 C24 0.2(10) . . . . ?
Pt1 C21 N25 C24 170.9(7) . . . . ?
N22 C21 N25 C33 -164.5(7) . . . . ?
Pt1 C21 N25 C33 6.2(12) . . . . ?
C23 C24 N25 C21 1.2(11) . . . . ?
C23 C24 N25 C33 165.6(8) . . . . ?
C21 N22 C26 C32 118.5(9) . . . . ?
C23 N22 C26 C32 -67.9(10) . . . . ?
C21 N22 C26 C27 -114.5(9) . . . . ?
C23 N22 C26 C27 59.1(11) . . . . ?
N22 C26 C27 C28 161.9(8) . . . . ?
C32 C26 C27 C28 -74.3(11) . . . . ?
C26 C27 C28 C29 84.0(11) . . . . ?
C27 C28 C29 C30 -34.8(14) . . . . ?
C28 C29 C30 C31 -40.4(13) . . . . ?
C29 C30 C31 C32 84.9(11) . . . . ?
N22 C26 C32 C31 -177.4(7) . . . . ?
C27 C26 C32 C31 59.4(11) . . . . ?
C30 C31 C32 C26 -72.9(11) . . . . ?
C21 N25 C33 C39 87.5(10) . . . . ?
C24 N25 C33 C39 -75.6(10) . . . . ?
C21 N25 C33 C34 -144.5(8) . . . . ?
C24 N25 C33 C34 52.5(11) . . . . ?
N25 C33 C34 C35 -113.3(10) . . . . ?
C39 C33 C34 C35 11.3(13) . . . . ?
C33 C34 C35 C36 -71.8(11) . . . . ?
C34 C35 C36 C37 79.8(11) . . . . ?
C35 C36 C37 C38 -60.9(12) . . . . ?
C36 C37 C38 C39 64.9(12) . . . . ?
C37 C38 C39 C33 -85.4(11) . . . . ?
N25 C33 C39 C38 -174.6(7) . . . . ?
C34 C33 C39 C38 59.1(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.481
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.170

# Attachment 'PtMe2-ICy12-.CIF'

data_sngf3
_database_code_depnum_ccdc_archive 'CCDC 762963'
#TrackingRef 'PtMe2-ICy12-.CIF'

# start Validation Reply Form

_vrf_PLAT411_sngf3               
;
PROBLEM: Short Inter H...H Contact H56A .. H66B .. 1.78 Ang.
RESPONSE: Genuine distance.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H102 N4 Pt,C4 H8 O2'
_chemical_formula_sum            'C60 H110 N4 O2 Pt'
_chemical_formula_weight         1114.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.712(5)
_cell_length_b                   15.351(4)
_cell_length_c                   23.005(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.436(7)
_cell_angle_gamma                90.00
_cell_volume                     5822(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    12984
_cell_measurement_theta_min      2.2775
_cell_measurement_theta_max      28.5113

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36606
_diffrn_reflns_av_R_equivalents  0.1599
_diffrn_reflns_av_sigmaI/netI    0.2035
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.31
_reflns_number_total             10549
_reflns_number_gt                6152
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0218P)^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         10549
_refine_ls_number_parameters     607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.006

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 0.719514(19) 0.268730(18) 0.722088(17) 0.02418(11) Uani 1 1 d . . .
C1 C 0.7326(5) 0.1920(4) 0.7969(4) 0.024(2) Uani 1 1 d . . .
N2 N 0.6789(4) 0.1810(3) 0.8271(3) 0.0229(17) Uani 1 1 d . . .
C3 C 0.7069(5) 0.1224(4) 0.8757(4) 0.027(2) Uani 1 1 d . . .
H3A H 0.6794 0.1027 0.9018 0.032 Uiso 1 1 calc R . .
C4 C 0.7810(5) 0.0990(5) 0.8784(4) 0.031(2) Uani 1 1 d . . .
H4A H 0.8172 0.0610 0.9084 0.038 Uiso 1 1 calc R . .
N5 N 0.7958(4) 0.1399(4) 0.8301(4) 0.033(2) Uani 1 1 d . . .
C6 C 0.5949(4) 0.2177(4) 0.8029(4) 0.025(2) Uani 1 1 d . . .
H6A H 0.5883 0.2514 0.7642 0.029 Uiso 1 1 calc R . .
C7 C 0.5321(4) 0.1444(5) 0.7849(4) 0.029(2) Uani 1 1 d . . .
H7A H 0.5264 0.1208 0.8231 0.035 Uiso 1 1 calc R . .
H7B H 0.5514 0.0967 0.7649 0.035 Uiso 1 1 calc R . .
C8 C 0.4491(5) 0.1756(5) 0.7400(5) 0.038(3) Uani 1 1 d . . .
H8A H 0.4394 0.2355 0.7516 0.045 Uiso 1 1 calc R . .
H8B H 0.4494 0.1774 0.6971 0.045 Uiso 1 1 calc R . .
C9 C 0.3796(5) 0.1167(5) 0.7409(5) 0.040(3) Uani 1 1 d . . .
H9A H 0.3298 0.1323 0.7051 0.048 Uiso 1 1 calc R . .
H9B H 0.3931 0.0555 0.7350 0.048 Uiso 1 1 calc R . .
C10 C 0.3620(6) 0.1225(6) 0.8002(5) 0.043(3) Uani 1 1 d . . .
H10A H 0.3220 0.0769 0.7992 0.051 Uiso 1 1 calc R . .
H10B H 0.4126 0.1098 0.8361 0.051 Uiso 1 1 calc R . .
C11 C 0.3299(7) 0.2090(7) 0.8110(5) 0.075(4) Uani 1 1 d . . .
H11A H 0.2739 0.2156 0.7805 0.090 Uiso 1 1 calc R . .
H11B H 0.3632 0.2555 0.8025 0.090 Uiso 1 1 calc R . .
C12 C 0.3290(6) 0.2232(7) 0.8776(5) 0.068(4) Uani 1 1 d . . .
H12A H 0.2972 0.2762 0.8777 0.082 Uiso 1 1 calc R . .
H12B H 0.3020 0.1731 0.8889 0.082 Uiso 1 1 calc R . .
C13 C 0.4145(5) 0.2330(6) 0.9262(5) 0.047(3) Uani 1 1 d . . .
H13A H 0.4471 0.1821 0.9232 0.056 Uiso 1 1 calc R . .
H13B H 0.4112 0.2320 0.9683 0.056 Uiso 1 1 calc R . .
C14 C 0.4591(6) 0.3161(6) 0.9202(5) 0.057(3) Uani 1 1 d . . .
H14A H 0.4414 0.3647 0.9406 0.068 Uiso 1 1 calc R . .
H14B H 0.4432 0.3307 0.8754 0.068 Uiso 1 1 calc R . .
C15 C 0.5519(6) 0.3089(5) 0.9493(5) 0.046(3) Uani 1 1 d . . .
H15A H 0.5754 0.3678 0.9507 0.055 Uiso 1 1 calc R . .
H15B H 0.5673 0.2884 0.9929 0.055 Uiso 1 1 calc R . .
C16 C 0.5896(5) 0.2483(5) 0.9151(5) 0.036(2) Uani 1 1 d . . .
H16A H 0.5627 0.1908 0.9101 0.043 Uiso 1 1 calc R . .
H16B H 0.6476 0.2399 0.9410 0.043 Uiso 1 1 calc R . .
C17 C 0.5829(5) 0.2816(4) 0.8508(4) 0.027(2) Uani 1 1 d . . .
H17A H 0.6230 0.3291 0.8574 0.033 Uiso 1 1 calc R . .
H17B H 0.5285 0.3082 0.8311 0.033 Uiso 1 1 calc R . .
C18 C 0.8699(5) 0.1292(4) 0.8175(4) 0.026(2) Uani 1 1 d . . .
H18A H 0.8578 0.1509 0.7740 0.031 Uiso 1 1 calc R . .
C19 C 0.8915(5) 0.0336(5) 0.8173(4) 0.032(2) Uani 1 1 d . . .
H19A H 0.9105 0.0118 0.8608 0.039 Uiso 1 1 calc R . .
H19B H 0.8416 0.0010 0.7932 0.039 Uiso 1 1 calc R . .
C20 C 0.9558(5) 0.0133(5) 0.7903(5) 0.035(2) Uani 1 1 d . . .
H20A H 1.0001 0.0565 0.8062 0.042 Uiso 1 1 calc R . .
H20B H 0.9318 0.0195 0.7443 0.042 Uiso 1 1 calc R . .
C21 C 0.9920(5) -0.0789(5) 0.8064(5) 0.041(3) Uani 1 1 d . . .
H21A H 0.9475 -0.1212 0.8003 0.050 Uiso 1 1 calc R . .
H21B H 1.0197 -0.0948 0.7775 0.050 Uiso 1 1 calc R . .
C22 C 1.0524(5) -0.0853(5) 0.8737(5) 0.036(3) Uani 1 1 d . . .
H22A H 1.0630 -0.1476 0.8848 0.044 Uiso 1 1 calc R . .
H22B H 1.0272 -0.0599 0.9018 0.044 Uiso 1 1 calc R . .
C23 C 1.1334(5) -0.0395(5) 0.8856(5) 0.042(3) Uani 1 1 d . . .
H23A H 1.1677 -0.0785 0.8713 0.050 Uiso 1 1 calc R . .
H23B H 1.1228 0.0136 0.8594 0.050 Uiso 1 1 calc R . .
C24 C 1.1812(5) -0.0136(5) 0.9521(5) 0.044(3) Uani 1 1 d . . .
H24A H 1.2332 0.0122 0.9539 0.052 Uiso 1 1 calc R . .
H24B H 1.1941 -0.0669 0.9782 0.052 Uiso 1 1 calc R . .
C25 C 1.1389(6) 0.0513(5) 0.9809(5) 0.040(3) Uani 1 1 d . . .
H25A H 1.0860 0.0265 0.9780 0.048 Uiso 1 1 calc R . .
H25B H 1.1723 0.0585 1.0257 0.048 Uiso 1 1 calc R . .
C26 C 1.1244(5) 0.1408(5) 0.9498(5) 0.034(3) Uani 1 1 d . . .
H26A H 1.1763 0.1732 0.9640 0.041 Uiso 1 1 calc R . .
H26B H 1.1071 0.1328 0.9040 0.041 Uiso 1 1 calc R . .
C27 C 1.0606(5) 0.1956(5) 0.9634(4) 0.034(2) Uani 1 1 d . . .
H27A H 1.0729 0.1955 1.0089 0.041 Uiso 1 1 calc R . .
H27B H 1.0644 0.2565 0.9506 0.041 Uiso 1 1 calc R . .
C28 C 0.9737(5) 0.1629(5) 0.9298(4) 0.030(2) Uani 1 1 d . . .
H28A H 0.9382 0.1887 0.9500 0.036 Uiso 1 1 calc R . .
H28B H 0.9726 0.0989 0.9343 0.036 Uiso 1 1 calc R . .
C29 C 0.9406(4) 0.1862(5) 0.8607(4) 0.028(2) Uani 1 1 d . . .
H29A H 0.9858 0.1830 0.8452 0.033 Uiso 1 1 calc R . .
H29B H 0.9219 0.2475 0.8566 0.033 Uiso 1 1 calc R . .
C30 C 0.6207(4) 0.1947(5) 0.6674(5) 0.033(2) Uani 1 1 d . . .
H30A H 0.6139 0.1449 0.6917 0.050 Uiso 1 1 calc R . .
H30B H 0.6301 0.1737 0.6304 0.050 Uiso 1 1 calc R . .
H30C H 0.5716 0.2307 0.6544 0.050 Uiso 1 1 calc R . .
C31 C 0.8135(5) 0.3477(4) 0.7672(4) 0.030(2) Uani 1 1 d . . .
N32 N 0.8266(4) 0.4003(4) 0.8172(4) 0.0312(19) Uani 1 1 d . . .
C33 C 0.8978(5) 0.4484(5) 0.8318(5) 0.035(2) Uani 1 1 d . . .
H33A H 0.9187 0.4892 0.8650 0.042 Uiso 1 1 calc R . .
C34 C 0.9316(6) 0.4263(5) 0.7901(5) 0.039(3) Uani 1 1 d . . .
H34A H 0.9808 0.4482 0.7881 0.047 Uiso 1 1 calc R . .
N35 N 0.8801(4) 0.3652(4) 0.7506(3) 0.0300(18) Uani 1 1 d . . .
C36 C 0.7722(5) 0.4093(5) 0.8515(5) 0.031(2) Uani 1 1 d . . .
H36A H 0.7189 0.3837 0.8247 0.037 Uiso 1 1 calc R . .
C37 C 0.8024(5) 0.3561(5) 0.9132(4) 0.031(2) Uani 1 1 d . . .
H37A H 0.7605 0.3597 0.9321 0.037 Uiso 1 1 calc R . .
H37B H 0.8064 0.2942 0.9025 0.037 Uiso 1 1 calc R . .
C38 C 0.8829(5) 0.3824(5) 0.9624(5) 0.038(2) Uani 1 1 d . . .
H38A H 0.8886 0.4465 0.9617 0.045 Uiso 1 1 calc R . .
H38B H 0.9275 0.3562 0.9520 0.045 Uiso 1 1 calc R . .
C39 C 0.8911(6) 0.3538(7) 1.0284(5) 0.054(3) Uani 1 1 d . . .
H39A H 0.8738 0.2923 1.0271 0.065 Uiso 1 1 calc R . .
H39B H 0.9489 0.3573 1.0563 0.065 Uiso 1 1 calc R . .
C40 C 0.8410(6) 0.4092(7) 1.0551(5) 0.062(3) Uani 1 1 d . . .
H40A H 0.8367 0.3788 1.0918 0.074 Uiso 1 1 calc R . .
H40B H 0.7856 0.4147 1.0235 0.074 Uiso 1 1 calc R . .
C41 C 0.8752(6) 0.5004(7) 1.0752(6) 0.073(4) Uani 1 1 d . . .
H41A H 0.8954 0.5234 1.0433 0.087 Uiso 1 1 calc R . .
H41B H 0.9224 0.4953 1.1148 0.087 Uiso 1 1 calc R . .
C42 C 0.8162(6) 0.5671(7) 1.0844(6) 0.072(4) Uani 1 1 d . . .
H42A H 0.7989 0.5460 1.1183 0.087 Uiso 1 1 calc R . .
H42B H 0.8459 0.6224 1.0987 0.087 Uiso 1 1 calc R . .
C43 C 0.7420(6) 0.5861(6) 1.0286(5) 0.057(3) Uani 1 1 d . . .
H43A H 0.7059 0.6245 1.0414 0.068 Uiso 1 1 calc R . .
H43B H 0.7126 0.5309 1.0133 0.068 Uiso 1 1 calc R . .
C44 C 0.7593(6) 0.6297(6) 0.9749(6) 0.055(3) Uani 1 1 d . . .
H44A H 0.7658 0.6932 0.9828 0.066 Uiso 1 1 calc R . .
H44B H 0.8109 0.6067 0.9736 0.066 Uiso 1 1 calc R . .
C45 C 0.6908(6) 0.6137(5) 0.9112(5) 0.047(3) Uani 1 1 d . . .
H45A H 0.6969 0.6556 0.8805 0.056 Uiso 1 1 calc R . .
H45B H 0.6380 0.6255 0.9154 0.056 Uiso 1 1 calc R . .
C46 C 0.6895(5) 0.5216(5) 0.8861(4) 0.032(2) Uani 1 1 d . . .
H46A H 0.6944 0.4794 0.9199 0.039 Uiso 1 1 calc R . .
H46B H 0.6366 0.5115 0.8520 0.039 Uiso 1 1 calc R . .
C47 C 0.7568(5) 0.5048(5) 0.8617(4) 0.033(2) Uani 1 1 d . . .
H47A H 0.8076 0.5301 0.8914 0.039 Uiso 1 1 calc R . .
H47B H 0.7436 0.5359 0.8215 0.039 Uiso 1 1 calc R . .
C48 C 0.8945(5) 0.3282(4) 0.6965(4) 0.027(2) Uani 1 1 d . . .
H48A H 0.8450 0.2935 0.6728 0.032 Uiso 1 1 calc R . .
C49 C 0.8995(5) 0.4011(5) 0.6524(4) 0.030(2) Uani 1 1 d . . .
H49A H 0.8565 0.4443 0.6488 0.036 Uiso 1 1 calc R . .
H49B H 0.9524 0.4310 0.6717 0.036 Uiso 1 1 calc R . .
C50 C 0.8909(5) 0.3723(5) 0.5871(4) 0.029(2) Uani 1 1 d . . .
H50A H 0.8333 0.3585 0.5631 0.035 Uiso 1 1 calc R . .
H50B H 0.9227 0.3183 0.5902 0.035 Uiso 1 1 calc R . .
C51 C 0.9196(5) 0.4413(5) 0.5515(4) 0.032(2) Uani 1 1 d . . .
H51A H 0.8927 0.4973 0.5532 0.038 Uiso 1 1 calc R . .
H51B H 0.9020 0.4237 0.5071 0.038 Uiso 1 1 calc R . .
C52 C 1.0118(5) 0.4556(4) 0.5769(4) 0.030(2) Uani 1 1 d . . .
H52A H 1.0235 0.5101 0.5588 0.036 Uiso 1 1 calc R . .
H52B H 1.0304 0.4639 0.6227 0.036 Uiso 1 1 calc R . .
C53 C 1.0612(5) 0.3825(5) 0.5637(5) 0.042(3) Uani 1 1 d . . .
H53A H 1.0602 0.3891 0.5206 0.050 Uiso 1 1 calc R . .
H53B H 1.0353 0.3261 0.5660 0.050 Uiso 1 1 calc R . .
C54 C 1.1510(5) 0.3805(6) 0.6098(6) 0.051(3) Uani 1 1 d . . .
H54A H 1.1801 0.3341 0.5966 0.061 Uiso 1 1 calc R . .
H54B H 1.1769 0.4367 0.6070 0.061 Uiso 1 1 calc R . .
C55 C 1.1609(6) 0.3649(6) 0.6773(5) 0.052(3) Uani 1 1 d . . .
H55A H 1.2193 0.3685 0.7034 0.062 Uiso 1 1 calc R . .
H55B H 1.1329 0.4122 0.6906 0.062 Uiso 1 1 calc R . .
C56 C 1.1289(5) 0.2795(7) 0.6896(5) 0.055(3) Uani 1 1 d . . .
H56A H 1.1665 0.2332 0.6871 0.066 Uiso 1 1 calc R . .
H56B H 1.0760 0.2689 0.6557 0.066 Uiso 1 1 calc R . .
C57 C 1.1171(6) 0.2697(10) 0.7524(6) 0.098(5) Uani 1 1 d . . .
H57A H 1.1203 0.2068 0.7625 0.118 Uiso 1 1 calc R . .
H57B H 1.1640 0.2980 0.7848 0.118 Uiso 1 1 calc R . .
C58 C 1.0479(5) 0.3017(7) 0.7586(5) 0.070(4) Uani 1 1 d . . .
H58A H 1.0465 0.3654 0.7517 0.084 Uiso 1 1 calc R . .
H58B H 1.0526 0.2924 0.8024 0.084 Uiso 1 1 calc R . .
C59 C 0.9657(4) 0.2639(5) 0.7157(4) 0.035(2) Uani 1 1 d . . .
H59A H 0.9719 0.2413 0.6774 0.042 Uiso 1 1 calc R . .
H59B H 0.9521 0.2139 0.7372 0.042 Uiso 1 1 calc R . .
C60 C 0.6951(5) 0.3411(5) 0.6410(4) 0.035(2) Uani 1 1 d . . .
H60A H 0.7063 0.3058 0.6096 0.052 Uiso 1 1 calc R . .
H60B H 0.7296 0.3932 0.6502 0.052 Uiso 1 1 calc R . .
H60C H 0.6380 0.3587 0.6249 0.052 Uiso 1 1 calc R . .
O61 O 0.3560(10) 0.5013(8) 0.8102(10) 0.263(14) Uani 1 1 d . . .
C62 C 0.4511(9) 0.5261(13) 0.8313(10) 0.132(8) Uani 1 1 d . . .
H62A H 0.4809 0.4800 0.8186 0.159 Uiso 1 1 calc R . .
H62B H 0.4578 0.5819 0.8121 0.159 Uiso 1 1 calc R . .
C63 C 0.4785(10) 0.5333(15) 0.8939(13) 0.144(10) Uani 1 1 d . . .
H63A H 0.4808 0.4736 0.9108 0.172 Uiso 1 1 calc R . .
H63B H 0.5351 0.5544 0.9075 0.172 Uiso 1 1 calc R . .
O64 O 0.4479(16) 0.5733(14) 0.9169(11) 0.307(18) Uani 1 1 d . . .
C65 C 0.3623(10) 0.5613(11) 0.8936(9) 0.114(6) Uani 1 1 d . . .
H65A H 0.3500 0.5051 0.9093 0.137 Uiso 1 1 calc R . .
H65B H 0.3376 0.6082 0.9103 0.137 Uiso 1 1 calc R . .
C66 C 0.3272(8) 0.5618(10) 0.8291(10) 0.114(8) Uani 1 1 d . . .
H66A H 0.2677 0.5551 0.8156 0.137 Uiso 1 1 calc R . .
H66B H 0.3389 0.6175 0.8124 0.137 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 0.02774(19) 0.02243(17) 0.0219(2) 0.00087(17) 0.00853(15) -0.00130(15)
C1 0.033(5) 0.019(4) 0.024(6) 0.006(4) 0.014(4) 0.004(4)
N2 0.027(4) 0.019(3) 0.020(5) 0.004(3) 0.005(3) -0.001(3)
C3 0.037(5) 0.022(4) 0.025(6) 0.003(4) 0.016(5) 0.000(4)
C4 0.035(5) 0.035(5) 0.026(6) 0.001(4) 0.014(5) 0.002(4)
N5 0.023(4) 0.027(4) 0.047(6) 0.017(4) 0.009(4) 0.005(3)
C6 0.025(4) 0.027(4) 0.021(5) 0.007(4) 0.007(4) 0.005(3)
C7 0.022(4) 0.039(5) 0.030(6) 0.002(4) 0.014(4) -0.005(4)
C8 0.033(5) 0.046(5) 0.028(6) 0.004(4) 0.004(5) -0.007(4)
C9 0.029(5) 0.052(6) 0.041(7) -0.007(5) 0.016(5) -0.005(4)
C10 0.041(6) 0.056(6) 0.033(7) -0.006(5) 0.017(5) -0.013(5)
C11 0.070(8) 0.117(9) 0.031(8) 0.000(7) 0.008(6) 0.050(7)
C12 0.055(7) 0.115(9) 0.035(8) 0.004(7) 0.016(6) 0.040(6)
C13 0.045(6) 0.073(6) 0.024(6) 0.011(5) 0.015(5) 0.026(5)
C14 0.087(8) 0.048(6) 0.061(9) 0.018(6) 0.058(7) 0.028(6)
C15 0.079(8) 0.039(5) 0.030(7) 0.007(5) 0.032(6) 0.008(5)
C16 0.036(5) 0.034(5) 0.038(7) 0.002(4) 0.015(5) 0.001(4)
C17 0.022(4) 0.019(4) 0.042(7) 0.005(4) 0.012(4) 0.003(3)
C18 0.031(5) 0.026(4) 0.017(5) 0.001(4) 0.005(4) -0.007(4)
C19 0.030(5) 0.041(5) 0.017(6) -0.001(4) -0.001(5) -0.004(4)
C20 0.030(5) 0.045(5) 0.025(6) 0.000(4) 0.006(5) 0.005(4)
C21 0.040(6) 0.040(5) 0.043(7) -0.013(5) 0.014(5) 0.004(4)
C22 0.044(6) 0.025(4) 0.042(7) 0.004(4) 0.017(5) 0.004(4)
C23 0.026(5) 0.041(5) 0.051(8) -0.005(5) 0.006(5) 0.008(4)
C24 0.040(6) 0.047(6) 0.036(7) -0.001(5) 0.004(5) 0.003(4)
C25 0.050(6) 0.038(5) 0.030(7) 0.001(4) 0.011(5) 0.010(4)
C26 0.026(5) 0.036(5) 0.034(7) -0.004(4) 0.003(5) -0.009(4)
C27 0.036(5) 0.032(4) 0.023(6) -0.005(4) -0.001(5) -0.001(4)
C28 0.034(5) 0.035(5) 0.022(6) 0.005(4) 0.010(5) -0.001(4)
C29 0.022(4) 0.036(5) 0.028(6) 0.005(4) 0.012(4) 0.002(4)
C30 0.029(5) 0.032(4) 0.039(7) 0.008(4) 0.013(5) 0.016(4)
C31 0.048(6) 0.019(4) 0.018(6) 0.000(4) 0.008(5) -0.001(4)
N32 0.040(5) 0.025(4) 0.030(5) -0.007(3) 0.014(4) -0.025(3)
C33 0.053(6) 0.034(5) 0.030(6) -0.015(4) 0.030(5) -0.020(4)
C34 0.052(6) 0.033(5) 0.027(6) -0.009(4) 0.010(5) -0.025(4)
N35 0.044(5) 0.031(4) 0.020(5) -0.011(3) 0.017(4) -0.016(3)
C36 0.032(5) 0.027(5) 0.029(6) 0.000(4) 0.006(5) -0.008(4)
C37 0.039(5) 0.029(4) 0.030(6) -0.001(4) 0.018(5) 0.000(4)
C38 0.039(6) 0.046(5) 0.029(7) -0.001(5) 0.014(5) 0.006(4)
C39 0.041(6) 0.085(7) 0.029(7) 0.017(6) 0.005(6) 0.010(5)
C40 0.037(6) 0.123(9) 0.025(7) 0.003(7) 0.011(5) 0.000(6)
C41 0.031(6) 0.135(10) 0.043(9) -0.041(8) 0.003(6) -0.016(7)
C42 0.054(7) 0.114(9) 0.050(9) -0.040(7) 0.021(7) -0.010(7)
C43 0.039(6) 0.082(7) 0.049(8) -0.036(6) 0.015(6) -0.014(5)
C44 0.068(7) 0.045(6) 0.064(9) -0.039(6) 0.037(7) -0.035(5)
C45 0.072(7) 0.030(5) 0.050(8) -0.003(5) 0.036(6) 0.002(5)
C46 0.040(5) 0.031(5) 0.025(6) 0.003(4) 0.009(5) -0.002(4)
C47 0.043(6) 0.033(5) 0.020(6) 0.000(4) 0.009(5) -0.007(4)
C48 0.034(5) 0.024(4) 0.023(6) -0.003(4) 0.011(4) -0.009(4)
C49 0.037(5) 0.032(5) 0.030(6) 0.000(4) 0.021(5) 0.000(4)
C50 0.027(5) 0.039(5) 0.025(6) -0.007(4) 0.014(4) -0.006(4)
C51 0.038(5) 0.034(5) 0.025(6) 0.003(4) 0.012(5) 0.000(4)
C52 0.038(5) 0.026(4) 0.029(6) 0.001(4) 0.018(5) -0.009(4)
C53 0.025(5) 0.049(5) 0.046(8) 0.008(5) 0.006(5) 0.003(4)
C54 0.037(6) 0.049(6) 0.065(9) 0.010(6) 0.018(6) -0.001(5)
C55 0.040(6) 0.053(6) 0.042(8) -0.013(5) -0.009(6) 0.002(5)
C56 0.023(5) 0.112(9) 0.025(7) -0.007(6) 0.003(5) -0.013(5)
C57 0.031(6) 0.224(15) 0.032(8) -0.018(10) 0.000(6) 0.003(8)
C58 0.029(6) 0.152(10) 0.024(7) -0.029(7) 0.005(5) -0.011(6)
C59 0.029(5) 0.050(5) 0.026(6) -0.006(5) 0.008(4) -0.001(4)
C60 0.050(6) 0.027(4) 0.029(6) 0.001(4) 0.016(5) 0.001(4)
O61 0.195(16) 0.162(12) 0.28(3) -0.047(13) -0.095(15) 0.091(11)
C62 0.072(12) 0.25(2) 0.099(17) 0.071(16) 0.064(11) 0.069(12)
C63 0.071(12) 0.20(2) 0.15(3) 0.067(19) 0.038(15) -0.056(13)
O64 0.34(3) 0.35(2) 0.20(2) -0.065(18) 0.052(19) 0.23(2)
C65 0.087(12) 0.195(17) 0.090(16) 0.058(13) 0.067(11) 0.070(12)
C66 0.044(9) 0.121(13) 0.13(2) 0.042(13) -0.019(11) 0.001(8)

_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 C1 2.027(8) . ?
Pt1 C31 2.013(8) . ?
Pt1 C60 2.077(9) . ?
Pt1 C30 2.080(7) . ?
C1 N2 1.378(11) . ?
C1 N5 1.361(9) . ?
N2 C3 1.378(10) . ?
N2 C6 1.495(9) . ?
C3 C4 1.341(11) . ?
C3 H3A 0.9500 . ?
C4 N5 1.382(12) . ?
C4 H4A 0.9500 . ?
N5 C18 1.453(11) . ?
C6 C7 1.530(9) . ?
C6 C17 1.547(12) . ?
C6 H6A 1.0000 . ?
C7 C8 1.532(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.534(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.510(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.499(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.552(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.526(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.533(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.536(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.521(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.529(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.518(10) . ?
C18 C29 1.552(10) . ?
C18 H18A 1.0000 . ?
C19 C20 1.516(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.542(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.507(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.535(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.527(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.533(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.522(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N32 1.355(11) . ?
C31 N35 1.393(11) . ?
N32 C33 1.393(10) . ?
N32 C36 1.459(12) . ?
C33 C34 1.346(14) . ?
C33 H33A 0.9500 . ?
C34 N35 1.391(9) . ?
C34 H34A 0.9500 . ?
N35 C48 1.472(12) . ?
C36 C47 1.525(10) . ?
C36 C37 1.552(12) . ?
C36 H36A 1.0000 . ?
C37 C38 1.516(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.536(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.513(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.528(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.532(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.493(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.530(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.542(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.525(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.514(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C59 1.534(10) . ?
C48 C49 1.535(11) . ?
C48 H48A 1.0000 . ?
C49 C50 1.519(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.535(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.537(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.520(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.557(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.516(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.495(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.541(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.376(15) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.542(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O61 C66 1.21(2) . ?
O61 C62 1.62(2) . ?
C62 C63 1.34(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O64 1.08(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O64 C65 1.42(3) . ?
C65 C66 1.38(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?

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
C1 Pt1 C31 95.5(3) . . ?
C1 Pt1 C60 174.3(3) . . ?
C31 Pt1 C60 90.1(3) . . ?
C1 Pt1 C30 90.3(3) . . ?
C31 Pt1 C30 174.2(4) . . ?
C60 Pt1 C30 84.1(3) . . ?
N2 C1 N5 102.8(7) . . ?
N2 C1 Pt1 127.9(5) . . ?
N5 C1 Pt1 129.3(7) . . ?
C1 N2 C3 112.3(6) . . ?
C1 N2 C6 122.8(7) . . ?
C3 N2 C6 124.2(7) . . ?
C4 C3 N2 105.5(8) . . ?
C4 C3 H3A 127.2 . . ?
N2 C3 H3A 127.2 . . ?
C3 C4 N5 108.1(8) . . ?
C3 C4 H4A 125.9 . . ?
N5 C4 H4A 125.9 . . ?
C1 N5 C4 111.1(8) . . ?
C1 N5 C18 124.9(8) . . ?
C4 N5 C18 124.0(7) . . ?
N2 C6 C7 110.5(5) . . ?
N2 C6 C17 110.5(6) . . ?
C7 C6 C17 112.5(7) . . ?
N2 C6 H6A 107.7 . . ?
C7 C6 H6A 107.7 . . ?
C17 C6 H6A 107.7 . . ?
C6 C7 C8 112.1(6) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 112.6(7) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 114.1(8) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 114.7(9) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 115.4(9) . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C11 111.9(10) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 114.9(8) . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 114.0(7) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 114.9(8) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 113.7(7) . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C6 119.6(6) . . ?
C16 C17 H17A 107.4 . . ?
C6 C17 H17A 107.4 . . ?
C16 C17 H17B 107.4 . . ?
C6 C17 H17B 107.4 . . ?
H17A C17 H17B 106.9 . . ?
N5 C18 C19 110.9(7) . . ?
N5 C18 C29 112.6(7) . . ?
C19 C18 C29 113.7(6) . . ?
N5 C18 H18A 106.4 . . ?
C19 C18 H18A 106.4 . . ?
C29 C18 H18A 106.4 . . ?
C20 C19 C18 115.3(7) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 113.5(8) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 112.2(7) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 114.6(8) . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 116.4(10) . . ?
C24 C23 H23A 108.2 . . ?
C22 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C22 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C23 C24 C25 115.3(7) . . ?
C23 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 114.0(9) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C27 C26 C25 114.2(8) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 113.5(7) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C29 112.5(8) . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C18 116.7(7) . . ?
C28 C29 H29A 108.1 . . ?
C18 C29 H29A 108.1 . . ?
C28 C29 H29B 108.1 . . ?
C18 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
Pt1 C30 H30A 109.5 . . ?
Pt1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Pt1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N32 C31 N35 102.6(7) . . ?
N32 C31 Pt1 130.5(7) . . ?
N35 C31 Pt1 126.8(7) . . ?
C31 N32 C33 112.4(8) . . ?
C31 N32 C36 125.0(7) . . ?
C33 N32 C36 122.6(7) . . ?
C34 C33 N32 107.1(8) . . ?
C34 C33 H33A 126.5 . . ?
N32 C33 H33A 126.5 . . ?
C33 C34 N35 106.3(9) . . ?
C33 C34 H34A 126.8 . . ?
N35 C34 H34A 126.8 . . ?
C31 N35 C34 111.7(8) . . ?
C31 N35 C48 125.6(7) . . ?
C34 N35 C48 122.6(8) . . ?
N32 C36 C47 111.3(7) . . ?
N32 C36 C37 111.7(7) . . ?
C47 C36 C37 112.8(8) . . ?
N32 C36 H36A 106.9 . . ?
C47 C36 H36A 106.9 . . ?
C37 C36 H36A 106.9 . . ?
C38 C37 C36 117.3(7) . . ?
C38 C37 H37A 108.0 . . ?
C36 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
C36 C37 H37B 108.0 . . ?
H37A C37 H37B 107.2 . . ?
C37 C38 C39 112.7(8) . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 112.6(8) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 C41 114.3(10) . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C41 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 C42 116.0(9) . . ?
C40 C41 H41A 108.3 . . ?
C42 C41 H41A 108.3 . . ?
C40 C41 H41B 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C43 C42 C41 116.3(10) . . ?
C43 C42 H42A 108.2 . . ?
C41 C42 H42A 108.2 . . ?
C43 C42 H42B 108.2 . . ?
C41 C42 H42B 108.2 . . ?
H42A C42 H42B 107.4 . . ?
C42 C43 C44 114.0(10) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 C43 112.2(8) . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 113.9(7) . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 113.2(7) . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C36 115.5(7) . . ?
C46 C47 H47A 108.4 . . ?
C36 C47 H47A 108.4 . . ?
C46 C47 H47B 108.4 . . ?
C36 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
N35 C48 C59 112.5(7) . . ?
N35 C48 C49 110.3(6) . . ?
C59 C48 C49 114.7(8) . . ?
N35 C48 H48A 106.2 . . ?
C59 C48 H48A 106.2 . . ?
C49 C48 H48A 106.2 . . ?
C50 C49 C48 115.6(6) . . ?
C50 C49 H49A 108.4 . . ?
C48 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C48 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 C51 113.2(6) . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
C51 C50 H50B 108.9 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 114.1(7) . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C53 C52 C51 115.3(6) . . ?
C53 C52 H52A 108.4 . . ?
C51 C52 H52A 108.4 . . ?
C53 C52 H52B 108.4 . . ?
C51 C52 H52B 108.4 . . ?
H52A C52 H52B 107.5 . . ?
C52 C53 C54 113.4(8) . . ?
C52 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C55 C54 C53 114.1(9) . . ?
C55 C54 H54A 108.7 . . ?
C53 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C56 C55 C54 115.0(8) . . ?
C56 C55 H55A 108.5 . . ?
C54 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C54 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 C57 117.0(10) . . ?
C55 C56 H56A 108.0 . . ?
C57 C56 H56A 108.0 . . ?
C55 C56 H56B 108.0 . . ?
C57 C56 H56B 108.0 . . ?
H56A C56 H56B 107.3 . . ?
C58 C57 C56 119.6(10) . . ?
C58 C57 H57A 107.4 . . ?
C56 C57 H57A 107.4 . . ?
C58 C57 H57B 107.4 . . ?
C56 C57 H57B 107.4 . . ?
H57A C57 H57B 107.0 . . ?
C57 C58 C59 117.9(10) . . ?
C57 C58 H58A 107.8 . . ?
C59 C58 H58A 107.8 . . ?
C57 C58 H58B 107.8 . . ?
C59 C58 H58B 107.8 . . ?
H58A C58 H58B 107.2 . . ?
C48 C59 C58 115.2(7) . . ?
C48 C59 H59A 108.5 . . ?
C58 C59 H59A 108.5 . . ?
C48 C59 H59B 108.5 . . ?
C58 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
Pt1 C60 H60A 109.5 . . ?
Pt1 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Pt1 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 O61 C62 103.9(14) . . ?
C63 C62 O61 105.6(16) . . ?
C63 C62 H62A 110.7 . . ?
O61 C62 H62A 110.6 . . ?
C63 C62 H62B 110.5 . . ?
O61 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
O64 C63 C62 121(3) . . ?
O64 C63 H63A 106.9 . . ?
C62 C63 H63A 106.9 . . ?
O64 C63 H63B 107.1 . . ?
C62 C63 H63B 106.9 . . ?
H63A C63 H63B 106.7 . . ?
C63 O64 C65 114(3) . . ?
C66 C65 O64 113.7(18) . . ?
C66 C65 H65A 108.8 . . ?
O64 C65 H65A 108.8 . . ?
C66 C65 H65B 108.9 . . ?
O64 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
O61 C66 C65 107.2(15) . . ?
O61 C66 H66A 110.3 . . ?
C65 C66 H66A 110.2 . . ?
O61 C66 H66B 110.3 . . ?
C65 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?

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
C31 Pt1 C1 N2 116.2(7) . . . . ?
C30 Pt1 C1 N2 -63.8(7) . . . . ?
C31 Pt1 C1 N5 -62.8(7) . . . . ?
C30 Pt1 C1 N5 117.1(7) . . . . ?
N5 C1 N2 C3 -1.9(8) . . . . ?
Pt1 C1 N2 C3 178.9(5) . . . . ?
N5 C1 N2 C6 -172.6(6) . . . . ?
Pt1 C1 N2 C6 8.1(10) . . . . ?
C1 N2 C3 C4 3.0(9) . . . . ?
C6 N2 C3 C4 173.6(7) . . . . ?
N2 C3 C4 N5 -2.8(9) . . . . ?
N2 C1 N5 C4 0.0(9) . . . . ?
Pt1 C1 N5 C4 179.2(6) . . . . ?
N2 C1 N5 C18 -179.0(7) . . . . ?
Pt1 C1 N5 C18 0.2(11) . . . . ?
C3 C4 N5 C1 1.8(10) . . . . ?
C3 C4 N5 C18 -179.1(7) . . . . ?
C1 N2 C6 C7 114.9(8) . . . . ?
C3 N2 C6 C7 -54.7(10) . . . . ?
C1 N2 C6 C17 -119.8(8) . . . . ?
C3 N2 C6 C17 70.5(8) . . . . ?
N2 C6 C7 C8 -160.2(8) . . . . ?
C17 C6 C7 C8 75.7(10) . . . . ?
C6 C7 C8 C9 -158.2(8) . . . . ?
C7 C8 C9 C10 70.4(11) . . . . ?
C8 C9 C10 C11 66.1(11) . . . . ?
C9 C10 C11 C12 -167.4(9) . . . . ?
C10 C11 C12 C13 70.1(14) . . . . ?
C11 C12 C13 C14 67.7(12) . . . . ?
C12 C13 C14 C15 -156.2(9) . . . . ?
C13 C14 C15 C16 69.1(12) . . . . ?
C14 C15 C16 C17 68.4(10) . . . . ?
C15 C16 C17 C6 -162.3(7) . . . . ?
N2 C6 C17 C16 -62.6(9) . . . . ?
C7 C6 C17 C16 61.6(9) . . . . ?
C1 N5 C18 C19 -132.7(8) . . . . ?
C4 N5 C18 C19 48.4(10) . . . . ?
C1 N5 C18 C29 98.6(9) . . . . ?
C4 N5 C18 C29 -80.3(9) . . . . ?
N5 C18 C19 C20 166.5(7) . . . . ?
C29 C18 C19 C20 -65.4(10) . . . . ?
C18 C19 C20 C21 164.8(6) . . . . ?
C19 C20 C21 C22 -76.5(10) . . . . ?
C20 C21 C22 C23 -72.4(10) . . . . ?
C21 C22 C23 C24 157.3(7) . . . . ?
C22 C23 C24 C25 -61.3(10) . . . . ?
C23 C24 C25 C26 -65.0(11) . . . . ?
C24 C25 C26 C27 161.9(7) . . . . ?
C25 C26 C27 C28 -72.3(10) . . . . ?
C26 C27 C28 C29 -76.0(9) . . . . ?
C27 C28 C29 C18 157.3(7) . . . . ?
N5 C18 C29 C28 66.9(9) . . . . ?
C19 C18 C29 C28 -60.3(11) . . . . ?
C1 Pt1 C31 N32 -60.9(8) . . . . ?
C60 Pt1 C31 N32 118.0(8) . . . . ?
C1 Pt1 C31 N35 123.6(7) . . . . ?
C60 Pt1 C31 N35 -57.4(7) . . . . ?
N35 C31 N32 C33 -0.2(9) . . . . ?
Pt1 C31 N32 C33 -176.5(6) . . . . ?
N35 C31 N32 C36 177.8(7) . . . . ?
Pt1 C31 N32 C36 1.5(12) . . . . ?
C31 N32 C33 C34 0.0(10) . . . . ?
C36 N32 C33 C34 -178.1(8) . . . . ?
N32 C33 C34 N35 0.2(10) . . . . ?
N32 C31 N35 C34 0.3(9) . . . . ?
Pt1 C31 N35 C34 176.8(5) . . . . ?
N32 C31 N35 C48 -176.9(7) . . . . ?
Pt1 C31 N35 C48 -0.4(11) . . . . ?
C33 C34 N35 C31 -0.3(10) . . . . ?
C33 C34 N35 C48 177.0(8) . . . . ?
C31 N32 C36 C47 -131.9(8) . . . . ?
C33 N32 C36 C47 45.9(10) . . . . ?
C31 N32 C36 C37 101.0(9) . . . . ?
C33 N32 C36 C37 -81.2(9) . . . . ?
N32 C36 C37 C38 63.6(10) . . . . ?
C47 C36 C37 C38 -62.7(11) . . . . ?
C36 C37 C38 C39 156.7(8) . . . . ?
C37 C38 C39 C40 -74.6(10) . . . . ?
C38 C39 C40 C41 -73.6(12) . . . . ?
C39 C40 C41 C42 162.9(10) . . . . ?
C40 C41 C42 C43 -60.1(16) . . . . ?
C41 C42 C43 C44 -64.9(13) . . . . ?
C42 C43 C44 C45 155.9(8) . . . . ?
C43 C44 C45 C46 -74.1(12) . . . . ?
C44 C45 C46 C47 -74.0(11) . . . . ?
C45 C46 C47 C36 165.0(7) . . . . ?
N32 C36 C47 C46 169.2(7) . . . . ?
C37 C36 C47 C46 -64.3(9) . . . . ?
C31 N35 C48 C59 -110.6(9) . . . . ?
C34 N35 C48 C59 72.5(9) . . . . ?
C31 N35 C48 C49 119.8(8) . . . . ?
C34 N35 C48 C49 -57.0(10) . . . . ?
N35 C48 C49 C50 -163.8(7) . . . . ?
C59 C48 C49 C50 67.9(9) . . . . ?
C48 C49 C50 C51 -163.9(7) . . . . ?
C49 C50 C51 C52 70.0(10) . . . . ?
C50 C51 C52 C53 72.3(11) . . . . ?
C51 C52 C53 C54 -157.5(8) . . . . ?
C52 C53 C54 C55 62.3(10) . . . . ?
C53 C54 C55 C56 61.9(11) . . . . ?
C54 C55 C56 C57 -164.7(9) . . . . ?
C55 C56 C57 C58 82.3(14) . . . . ?
C56 C57 C58 C59 60.8(18) . . . . ?
N35 C48 C59 C58 -58.5(11) . . . . ?
C49 C48 C59 C58 68.7(11) . . . . ?
C57 C58 C59 C48 -147.1(12) . . . . ?
C66 O61 C62 C63 59(2) . . . . ?
O61 C62 C63 O64 -51(3) . . . . ?
C62 C63 O64 C65 46(4) . . . . ?
C63 O64 C65 C66 -47(3) . . . . ?
C62 O61 C66 C65 -64(2) . . . . ?
O64 C65 C66 O61 62(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.149

# Attachment 'Ir-CO-2Cl-ICy8-.CIF'

data_sngf5
_database_code_depnum_ccdc_archive 'CCDC 762964'
#TrackingRef 'Ir-CO-2Cl-ICy8-.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H32 Cl Ir N2 O2'
_chemical_formula_sum            'C21 H32 Cl Ir N2 O2'
_chemical_formula_weight         572.14

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   17.878(6)
_cell_length_b                   19.052(6)
_cell_length_c                   13.392(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4561(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    10053
_cell_measurement_theta_min      2.4227
_cell_measurement_theta_max      28.5867

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    5.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27093
_diffrn_reflns_av_R_equivalents  0.1448
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.30
_reflns_number_total             4135
_reflns_number_gt                2685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. One ISOR constraint used.
;

_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^)+(0.0321P)^2^+86.1085P] 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         4135
_refine_ls_number_parameters     245
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.1745
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_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
Ir1 Ir 0.07394(3) 0.06067(3) 0.22677(4) 0.0340(2) Uani 1 1 d . . .
Cl1 Cl 0.1335(3) 0.1413(2) 0.3325(3) 0.0620(13) Uani 1 1 d . . .
C1 C 0.1216(8) 0.1163(9) 0.1076(10) 0.034(4) Uani 1 1 d . . .
N2 N 0.0993(6) 0.1779(6) 0.0699(9) 0.036(3) Uani 1 1 d . . .
C3 C 0.1465(9) 0.1998(9) -0.0065(13) 0.046(4) Uani 1 1 d . . .
H3A H 0.1435 0.2420 -0.0440 0.056 Uiso 1 1 calc R . .
C4 C 0.1976(9) 0.1478(9) -0.0158(12) 0.049(5) Uani 1 1 d . . .
H4A H 0.2380 0.1465 -0.0619 0.059 Uiso 1 1 calc R . .
N5 N 0.1804(7) 0.0968(6) 0.0541(9) 0.031(3) Uani 1 1 d . . .
C6 C 0.0348(9) 0.2190(8) 0.1045(12) 0.042(4) Uani 1 1 d . . .
H6A H 0.0133 0.1937 0.1632 0.050 Uiso 1 1 calc R . .
C7 C 0.0604(10) 0.2925(9) 0.1424(12) 0.050(5) Uani 1 1 d . . .
H7A H 0.1155 0.2920 0.1497 0.060 Uiso 1 1 calc R . .
H7B H 0.0480 0.3277 0.0906 0.060 Uiso 1 1 calc R . .
C8 C 0.0261(8) 0.3167(10) 0.2419(12) 0.049(5) Uani 1 1 d . . .
H8A H 0.0479 0.3633 0.2573 0.058 Uiso 1 1 calc R . .
H8B H 0.0441 0.2841 0.2941 0.058 Uiso 1 1 calc R . .
C9 C -0.0593(8) 0.3233(8) 0.2549(10) 0.031(4) Uani 1 1 d . . .
H9A H -0.0692 0.3395 0.3239 0.037 Uiso 1 1 calc R . .
H9B H -0.0773 0.3603 0.2091 0.037 Uiso 1 1 calc R . .
C10 C -0.1048(9) 0.2587(9) 0.2369(13) 0.046(5) Uani 1 1 d . . .
H10A H -0.1451 0.2577 0.2877 0.056 Uiso 1 1 calc R . .
H10B H -0.0723 0.2177 0.2497 0.056 Uiso 1 1 calc R . .
C11 C -0.1412(8) 0.2482(8) 0.1352(12) 0.042(4) Uani 1 1 d . . .
H11A H -0.1869 0.2776 0.1321 0.051 Uiso 1 1 calc R . .
H11B H -0.1571 0.1986 0.1296 0.051 Uiso 1 1 calc R . .
C12 C -0.0923(9) 0.2659(9) 0.0456(12) 0.048(5) Uani 1 1 d . . .
H12A H -0.1244 0.2651 -0.0146 0.058 Uiso 1 1 calc R . .
H12B H -0.0743 0.3147 0.0539 0.058 Uiso 1 1 calc R . .
C13 C -0.0249(9) 0.2199(10) 0.0249(12) 0.051(5) Uani 1 1 d . . .
H13A H -0.0425 0.1712 0.0145 0.061 Uiso 1 1 calc R . .
H13B H -0.0017 0.2357 -0.0384 0.061 Uiso 1 1 calc R . .
C14 C 0.2246(9) 0.0322(8) 0.0724(11) 0.036(4) Uani 1 1 d . . .
H14A H 0.1992 0.0062 0.1277 0.043 Uiso 1 1 calc R . .
C15 C 0.3031(9) 0.0503(9) 0.1089(13) 0.052(5) Uani 1 1 d . . .
H15A H 0.3048 0.1011 0.1245 0.063 Uiso 1 1 calc R . .
H15B H 0.3389 0.0416 0.0538 0.063 Uiso 1 1 calc R . .
C16 C 0.3295(11) 0.0091(10) 0.2017(12) 0.056(5) Uani 1 1 d . . .
H16A H 0.3800 0.0267 0.2189 0.067 Uiso 1 1 calc R . .
H16B H 0.2960 0.0223 0.2575 0.067 Uiso 1 1 calc R . .
C17 C 0.3338(11) -0.0694(10) 0.1999(15) 0.064(6) Uani 1 1 d . . .
H17A H 0.3543 -0.0850 0.2649 0.077 Uiso 1 1 calc R . .
H17B H 0.3704 -0.0829 0.1480 0.077 Uiso 1 1 calc R . .
C18 C 0.2614(12) -0.1111(10) 0.1807(15) 0.069(6) Uani 1 1 d . . .
H18A H 0.2640 -0.1547 0.2207 0.083 Uiso 1 1 calc R . .
H18B H 0.2192 -0.0832 0.2071 0.083 Uiso 1 1 calc R . .
C19 C 0.2424(9) -0.1317(8) 0.0739(13) 0.048(5) Uani 1 1 d . . .
H19A H 0.2653 -0.1781 0.0610 0.058 Uiso 1 1 calc R . .
H19B H 0.1875 -0.1381 0.0702 0.058 Uiso 1 1 calc R . .
C20 C 0.2648(8) -0.0839(7) -0.0096(11) 0.037(4) Uani 1 1 d . . .
H20A H 0.2598 -0.1101 -0.0730 0.044 Uiso 1 1 calc R . .
H20B H 0.3184 -0.0723 -0.0011 0.044 Uiso 1 1 calc R . .
C21 C 0.2215(11) -0.0151(9) -0.0200(13) 0.054(5) Uani 1 1 d . . .
H21A H 0.1686 -0.0261 -0.0347 0.064 Uiso 1 1 calc R . .
H21B H 0.2418 0.0112 -0.0777 0.064 Uiso 1 1 calc R . .
C31 C 0.0388(10) 0.0099(10) 0.3390(14) 0.052(5) Uani 1 1 d U . .
O31 O 0.0187(9) -0.0237(7) 0.4037(9) 0.073(4) Uani 1 1 d . . .
C32 C 0.0237(10) -0.0001(9) 0.1423(13) 0.046(4) Uani 1 1 d . . .
O32 O -0.0065(8) -0.0373(7) 0.0942(9) 0.069(4) Uani 1 1 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
Ir1 0.0390(4) 0.0374(4) 0.0256(3) -0.0009(3) 0.0003(3) 0.0011(3)
Cl1 0.082(3) 0.052(3) 0.052(3) -0.003(2) -0.031(3) -0.002(3)
C1 0.021(8) 0.056(10) 0.025(8) -0.004(7) 0.008(7) 0.014(7)
N2 0.031(7) 0.028(7) 0.049(8) 0.003(6) 0.002(6) 0.006(6)
C3 0.040(10) 0.038(10) 0.060(12) 0.020(8) 0.022(9) 0.000(8)
C4 0.049(11) 0.053(11) 0.046(11) 0.022(9) 0.030(9) -0.006(9)
N5 0.034(7) 0.024(7) 0.034(7) 0.007(6) -0.003(6) -0.007(6)
C6 0.039(10) 0.037(9) 0.048(10) 0.011(8) -0.009(8) -0.012(8)
C7 0.063(12) 0.042(10) 0.045(10) 0.000(8) -0.012(9) -0.018(9)
C8 0.032(9) 0.058(11) 0.055(11) -0.008(9) 0.000(8) 0.012(9)
C9 0.038(9) 0.029(8) 0.026(8) -0.012(6) -0.017(6) -0.010(7)
C10 0.041(9) 0.040(10) 0.058(12) 0.007(9) 0.028(9) -0.001(8)
C11 0.036(9) 0.031(9) 0.059(11) 0.011(8) -0.006(9) 0.006(7)
C12 0.057(11) 0.042(10) 0.046(11) -0.005(8) -0.014(9) 0.006(8)
C13 0.048(11) 0.066(12) 0.039(10) 0.003(9) -0.004(8) -0.002(10)
C14 0.038(9) 0.037(8) 0.033(9) -0.009(7) 0.004(8) 0.013(8)
C15 0.052(11) 0.046(11) 0.058(12) 0.005(9) -0.005(9) 0.005(9)
C16 0.062(13) 0.063(13) 0.041(11) 0.018(9) 0.001(9) 0.006(10)
C17 0.063(12) 0.052(12) 0.078(14) 0.012(10) -0.031(11) -0.014(10)
C18 0.085(15) 0.048(11) 0.075(15) 0.014(11) 0.017(12) -0.014(11)
C19 0.042(10) 0.042(10) 0.060(12) -0.012(9) 0.017(9) -0.014(8)
C20 0.030(9) 0.034(9) 0.046(10) -0.011(7) 0.000(8) -0.002(7)
C21 0.062(12) 0.048(11) 0.051(11) -0.009(9) -0.012(10) 0.019(10)
C31 0.053(5) 0.052(5) 0.052(5) -0.0001(10) 0.0001(10) 0.0002(10)
O31 0.123(12) 0.054(8) 0.040(7) 0.006(6) 0.017(8) -0.011(8)
C32 0.065(12) 0.040(10) 0.033(10) 0.010(8) -0.005(9) -0.015(9)
O32 0.103(11) 0.067(9) 0.037(7) 0.010(6) -0.021(8) -0.029(8)

_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
Ir1 C31 1.90(2) . ?
Ir1 C32 1.852(19) . ?
Ir1 C1 2.097(15) . ?
Ir1 Cl1 2.345(4) . ?
C1 N5 1.325(17) . ?
C1 N2 1.339(18) . ?
N2 C3 1.391(18) . ?
N2 C6 1.469(19) . ?
C3 C4 1.35(2) . ?
C3 H3A 0.9500 . ?
C4 N5 1.384(18) . ?
C4 H4A 0.9500 . ?
N5 C14 1.483(18) . ?
C6 C13 1.51(2) . ?
C6 C7 1.56(2) . ?
C6 H6A 1.0000 . ?
C7 C8 1.54(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.54(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.49(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.52(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.52(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.51(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.53(2) . ?
C14 C21 1.53(2) . ?
C14 H14A 1.0000 . ?
C15 C16 1.54(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.50(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.54(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.52(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.50(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.53(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C31 O31 1.13(2) . ?
C32 O32 1.098(19) . ?

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
C31 Ir1 C32 90.2(7) . . ?
C31 Ir1 C1 175.3(7) . . ?
C32 Ir1 C1 92.8(6) . . ?
C31 Ir1 Cl1 90.4(6) . . ?
C32 Ir1 Cl1 177.5(6) . . ?
C1 Ir1 Cl1 86.8(4) . . ?
N5 C1 N2 106.2(13) . . ?
N5 C1 Ir1 126.3(11) . . ?
N2 C1 Ir1 127.5(10) . . ?
C1 N2 C3 111.0(12) . . ?
C1 N2 C6 125.7(13) . . ?
C3 N2 C6 123.3(13) . . ?
C4 C3 N2 105.0(13) . . ?
C4 C3 H3A 127.5 . . ?
N2 C3 H3A 127.5 . . ?
C3 C4 N5 107.5(13) . . ?
C3 C4 H4A 126.2 . . ?
N5 C4 H4A 126.2 . . ?
C1 N5 C4 110.2(13) . . ?
C1 N5 C14 124.5(12) . . ?
C4 N5 C14 125.1(13) . . ?
N2 C6 C13 109.8(13) . . ?
N2 C6 C7 110.6(13) . . ?
C13 C6 C7 115.3(14) . . ?
N2 C6 H6A 106.9 . . ?
C13 C6 H6A 106.9 . . ?
C7 C6 H6A 106.9 . . ?
C8 C7 C6 115.8(14) . . ?
C8 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 C9 121.1(14) . . ?
C7 C8 H8A 107.0 . . ?
C9 C8 H8A 107.0 . . ?
C7 C8 H8B 107.0 . . ?
C9 C8 H8B 107.0 . . ?
H8A C8 H8B 106.8 . . ?
C10 C9 C8 117.1(13) . . ?
C10 C9 H9A 108.0 . . ?
C8 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
C8 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C11 119.0(13) . . ?
C9 C10 H10A 107.6 . . ?
C11 C10 H10A 107.6 . . ?
C9 C10 H10B 107.6 . . ?
C11 C10 H10B 107.6 . . ?
H10A C10 H10B 107.0 . . ?
C10 C11 C12 115.5(13) . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C11 118.3(14) . . ?
C13 C12 H12A 107.7 . . ?
C11 C12 H12A 107.7 . . ?
C13 C12 H12B 107.7 . . ?
C11 C12 H12B 107.7 . . ?
H12A C12 H12B 107.1 . . ?
C6 C13 C12 116.1(14) . . ?
C6 C13 H13A 108.3 . . ?
C12 C13 H13A 108.3 . . ?
C6 C13 H13B 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N5 C14 C15 110.8(13) . . ?
N5 C14 C21 109.6(12) . . ?
C15 C14 C21 115.1(14) . . ?
N5 C14 H14A 107.0 . . ?
C15 C14 H14A 107.0 . . ?
C21 C14 H14A 107.0 . . ?
C14 C15 C16 115.1(15) . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 120.7(16) . . ?
C17 C16 H16A 107.1 . . ?
C15 C16 H16A 107.1 . . ?
C17 C16 H16B 107.1 . . ?
C15 C16 H16B 107.1 . . ?
H16A C16 H16B 106.8 . . ?
C16 C17 C18 118.4(17) . . ?
C16 C17 H17A 107.7 . . ?
C18 C17 H17A 107.7 . . ?
C16 C17 H17B 107.7 . . ?
C18 C17 H17B 107.7 . . ?
H17A C17 H17B 107.1 . . ?
C19 C18 C17 118.6(16) . . ?
C19 C18 H18A 107.7 . . ?
C17 C18 H18A 107.7 . . ?
C19 C18 H18B 107.7 . . ?
C17 C18 H18B 107.7 . . ?
H18A C18 H18B 107.1 . . ?
C20 C19 C18 119.0(13) . . ?
C20 C19 H19A 107.6 . . ?
C18 C19 H19A 107.6 . . ?
C20 C19 H19B 107.6 . . ?
C18 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
C19 C20 C21 117.1(14) . . ?
C19 C20 H20A 108.0 . . ?
C21 C20 H20A 108.0 . . ?
C19 C20 H20B 108.0 . . ?
C21 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 C14 114.4(13) . . ?
C20 C21 H21A 108.7 . . ?
C14 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C14 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
O31 C31 Ir1 176.5(17) . . ?
O32 C32 Ir1 178.1(15) . . ?

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
C32 Ir1 C1 N5 -79.2(14) . . . . ?
Cl1 Ir1 C1 N5 103.2(13) . . . . ?
C32 Ir1 C1 N2 100.5(14) . . . . ?
Cl1 Ir1 C1 N2 -77.1(13) . . . . ?
N5 C1 N2 C3 -2.6(17) . . . . ?
Ir1 C1 N2 C3 177.7(11) . . . . ?
N5 C1 N2 C6 178.7(13) . . . . ?
Ir1 C1 N2 C6 -1(2) . . . . ?
C1 N2 C3 C4 1.7(19) . . . . ?
C6 N2 C3 C4 -179.6(14) . . . . ?
N2 C3 C4 N5 -0.1(19) . . . . ?
N2 C1 N5 C4 2.5(17) . . . . ?
Ir1 C1 N5 C4 -177.7(12) . . . . ?
N2 C1 N5 C14 177.9(12) . . . . ?
Ir1 C1 N5 C14 -2(2) . . . . ?
C3 C4 N5 C1 -1.5(19) . . . . ?
C3 C4 N5 C14 -176.9(14) . . . . ?
C1 N2 C6 C13 -112.3(17) . . . . ?
C3 N2 C6 C13 69.2(18) . . . . ?
C1 N2 C6 C7 119.3(16) . . . . ?
C3 N2 C6 C7 -59.2(19) . . . . ?
N2 C6 C7 C8 -134.7(15) . . . . ?
C13 C6 C7 C8 100.0(17) . . . . ?
C6 C7 C8 C9 -58(2) . . . . ?
C7 C8 C9 C10 58(2) . . . . ?
C8 C9 C10 C11 -96.6(17) . . . . ?
C9 C10 C11 C12 43(2) . . . . ?
C10 C11 C12 C13 67(2) . . . . ?
N2 C6 C13 C12 -174.7(14) . . . . ?
C7 C6 C13 C12 -49(2) . . . . ?
C11 C12 C13 C6 -63(2) . . . . ?
C1 N5 C14 C15 -112.2(16) . . . . ?
C4 N5 C14 C15 62.6(19) . . . . ?
C1 N5 C14 C21 119.7(16) . . . . ?
C4 N5 C14 C21 -65.6(19) . . . . ?
N5 C14 C15 C16 132.1(15) . . . . ?
C21 C14 C15 C16 -102.8(18) . . . . ?
C14 C15 C16 C17 59(2) . . . . ?
C15 C16 C17 C18 -61(3) . . . . ?
C16 C17 C18 C19 92(2) . . . . ?
C17 C18 C19 C20 -33(2) . . . . ?
C18 C19 C20 C21 -72(2) . . . . ?
C19 C20 C21 C14 59(2) . . . . ?
N5 C14 C21 C20 -179.5(13) . . . . ?
C15 C14 C21 C20 55(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.856
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.206

# Attachment 'Ir-CO-2Cl-ICy12-.cif'

data_sngf7
_database_code_depnum_ccdc_archive 'CCDC 762965'
#TrackingRef 'Ir-CO-2Cl-ICy12-.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H48 Cl Ir N2 O2'
_chemical_formula_sum            'C29 H48 Cl Ir N2 O2'
_chemical_formula_weight         684.34

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.815(4)
_cell_length_b                   9.552(5)
_cell_length_c                   20.760(9)
_cell_angle_alpha                92.160(9)
_cell_angle_beta                 92.229(10)
_cell_angle_gamma                111.059(15)
_cell_volume                     1442.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4371
_cell_measurement_theta_min      2.9048
_cell_measurement_theta_max      28.6880

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    4.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9296
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.2179
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         25.29
_reflns_number_total             5089
_reflns_number_gt                3411
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0189P)^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         5089
_refine_ls_number_parameters     317
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001

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
Ir1 Ir 0.11732(6) 0.05970(5) 0.23311(3) 0.02538(16) Uani 1 1 d . . .
Cl1 Cl -0.0448(4) -0.1134(4) 0.30931(19) 0.0474(10) Uani 1 1 d . . .
C1 C 0.3349(15) -0.0095(12) 0.2565(6) 0.0258(19) Uani 1 1 d U . .
N2 N 0.4488(11) 0.0388(10) 0.3114(5) 0.027(3) Uani 1 1 d . . .
C3 C 0.5727(14) -0.0398(11) 0.3109(6) 0.025(3) Uani 1 1 d . . .
H3A H 0.6674 -0.0303 0.3427 0.030 Uiso 1 1 calc R . .
C4 C 0.5303(14) -0.1294(12) 0.2570(6) 0.026(3) Uani 1 1 d . . .
H4A H 0.5909 -0.1953 0.2442 0.031 Uiso 1 1 calc R . .
N5 N 0.3872(12) -0.1118(10) 0.2235(5) 0.024(2) Uani 1 1 d . . .
C6 C 0.4462(14) 0.1367(11) 0.3605(6) 0.0194(18) Uani 1 1 d U . .
H6A H 0.3448 0.1705 0.3455 0.023 Uiso 1 1 calc R . .
C7 C 0.3771(16) 0.0622(12) 0.4238(6) 0.031(3) Uani 1 1 d . . .
H7A H 0.2754 -0.0344 0.4125 0.037 Uiso 1 1 calc R . .
H7B H 0.4780 0.0385 0.4452 0.037 Uiso 1 1 calc R . .
C8 C 0.3097(16) 0.1511(13) 0.4729(6) 0.034(3) Uani 1 1 d . . .
H8A H 0.4015 0.2544 0.4795 0.040 Uiso 1 1 calc R . .
H8B H 0.2975 0.1031 0.5147 0.040 Uiso 1 1 calc R . .
C9 C 0.1185(15) 0.1586(12) 0.4495(6) 0.030(3) Uani 1 1 d . . .
H9A H 0.1222 0.1808 0.4032 0.036 Uiso 1 1 calc R . .
H9B H 0.0218 0.0587 0.4533 0.036 Uiso 1 1 calc R . .
C10 C 0.0673(15) 0.2731(11) 0.4861(7) 0.033(3) Uani 1 1 d . . .
H10A H 0.0812 0.2609 0.5330 0.040 Uiso 1 1 calc R . .
H10B H -0.0634 0.2565 0.4754 0.040 Uiso 1 1 calc R . .
C11 C 0.1889(15) 0.4376(12) 0.4705(6) 0.030(3) Uani 1 1 d . . .
H11A H 0.1621 0.5083 0.5010 0.036 Uiso 1 1 calc R . .
H11B H 0.3195 0.4505 0.4786 0.036 Uiso 1 1 calc R . .
C12 C 0.1642(15) 0.4810(13) 0.4036(6) 0.032(3) Uani 1 1 d . . .
H12A H 0.0527 0.5071 0.4004 0.039 Uiso 1 1 calc R . .
H12B H 0.1446 0.3935 0.3732 0.039 Uiso 1 1 calc R . .
C13 C 0.3297(14) 0.6152(12) 0.3832(6) 0.029(3) Uani 1 1 d . . .
H13A H 0.2945 0.6521 0.3427 0.035 Uiso 1 1 calc R . .
H13B H 0.3611 0.6979 0.4170 0.035 Uiso 1 1 calc R . .
C14 C 0.4988(14) 0.5742(12) 0.3728(7) 0.029(3) Uani 1 1 d . . .
H14A H 0.5260 0.5288 0.4121 0.035 Uiso 1 1 calc R . .
H14B H 0.6048 0.6679 0.3676 0.035 Uiso 1 1 calc R . .
C15 C 0.4822(16) 0.4647(12) 0.3140(6) 0.035(3) Uani 1 1 d . . .
H15A H 0.4914 0.5206 0.2743 0.042 Uiso 1 1 calc R . .
H15B H 0.3582 0.3855 0.3123 0.042 Uiso 1 1 calc R . .
C16 C 0.6258(15) 0.3874(13) 0.3131(6) 0.035(3) Uani 1 1 d . . .
H16A H 0.6105 0.3297 0.2713 0.042 Uiso 1 1 calc R . .
H16B H 0.7503 0.4659 0.3160 0.042 Uiso 1 1 calc R . .
C17 C 0.6122(15) 0.2831(12) 0.3669(6) 0.032(3) Uani 1 1 d . . .
H17A H 0.6084 0.3369 0.4082 0.039 Uiso 1 1 calc R . .
H17B H 0.7249 0.2585 0.3691 0.039 Uiso 1 1 calc R . .
C18 C 0.2993(14) -0.1904(11) 0.1652(5) 0.0189(18) Uani 1 1 d U . .
H18A H 0.1929 -0.1580 0.1560 0.023 Uiso 1 1 calc R . .
C19 C 0.2182(15) -0.3571(12) 0.1714(7) 0.034(2) Uani 1 1 d U . .
H19A H 0.3129 -0.3904 0.1916 0.040 Uiso 1 1 calc R . .
H19B H 0.1854 -0.4069 0.1276 0.040 Uiso 1 1 calc R . .
C20 C 0.0502(14) -0.4085(12) 0.2105(6) 0.029(3) Uani 1 1 d . . .
H20A H 0.0782 -0.3503 0.2526 0.035 Uiso 1 1 calc R . .
H20B H 0.0199 -0.5157 0.2192 0.035 Uiso 1 1 calc R . .
C21 C -0.1200(16) -0.3892(13) 0.1760(6) 0.032(3) Uani 1 1 d . . .
H21A H -0.2152 -0.4029 0.2078 0.038 Uiso 1 1 calc R . .
H21B H -0.0833 -0.2848 0.1623 0.038 Uiso 1 1 calc R . .
C22 C -0.2058(15) -0.4968(11) 0.1170(6) 0.027(3) Uani 1 1 d . . .
H22A H -0.1057 -0.5095 0.0925 0.032 Uiso 1 1 calc R . .
H22B H -0.2798 -0.5963 0.1323 0.032 Uiso 1 1 calc R . .
C23 C -0.3266(14) -0.4476(11) 0.0715(6) 0.029(3) Uani 1 1 d . . .
H23A H -0.4221 -0.4278 0.0962 0.035 Uiso 1 1 calc R . .
H23B H -0.3894 -0.5302 0.0388 0.035 Uiso 1 1 calc R . .
C24 C -0.2154(16) -0.3026(12) 0.0363(6) 0.033(3) Uani 1 1 d . . .
H24A H -0.3035 -0.2646 0.0144 0.040 Uiso 1 1 calc R . .
H24B H -0.1414 -0.2243 0.0692 0.040 Uiso 1 1 calc R . .
C25 C -0.0941(15) -0.3240(12) -0.0109(6) 0.032(3) Uani 1 1 d . . .
H25A H -0.1692 -0.3746 -0.0504 0.039 Uiso 1 1 calc R . .
H25B H -0.0362 -0.3926 0.0064 0.039 Uiso 1 1 calc R . .
C26 C 0.0587(16) -0.1807(11) -0.0299(6) 0.030(3) Uani 1 1 d . . .
H26A H 0.1236 -0.2075 -0.0656 0.036 Uiso 1 1 calc R . .
H26B H 0.0016 -0.1109 -0.0464 0.036 Uiso 1 1 calc R . .
C27 C 0.1966(14) -0.1007(11) 0.0237(6) 0.028(3) Uani 1 1 d . . .
H27A H 0.1314 -0.0888 0.0622 0.033 Uiso 1 1 calc R . .
H27B H 0.2711 0.0009 0.0106 0.033 Uiso 1 1 calc R . .
C28 C 0.3272(15) -0.1865(13) 0.0417(6) 0.028(3) Uani 1 1 d . . .
H28A H 0.2538 -0.2954 0.0407 0.034 Uiso 1 1 calc R . .
H28B H 0.4186 -0.1706 0.0084 0.034 Uiso 1 1 calc R . .
C29 C 0.4276(15) -0.1393(14) 0.1068(6) 0.033(3) Uani 1 1 d . . .
H29A H 0.4875 -0.0285 0.1101 0.040 Uiso 1 1 calc R . .
H29B H 0.5254 -0.1822 0.1102 0.040 Uiso 1 1 calc R . .
C31 C -0.0781(15) 0.1276(12) 0.2133(7) 0.029(3) Uani 1 1 d . . .
O31 O -0.1910(10) 0.1715(9) 0.2008(4) 0.036(2) Uani 1 1 d . . .
C32 C 0.2739(19) 0.1994(15) 0.1723(8) 0.040(2) Uani 1 1 d U . .
O32 O 0.3416(11) 0.2587(10) 0.1468(5) 0.048(3) Uani 1 1 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
Ir1 0.0235(3) 0.0295(3) 0.0249(3) 0.0014(2) -0.0021(2) 0.0120(2)
Cl1 0.0401(18) 0.054(2) 0.054(3) -0.0022(19) -0.0052(18) 0.0247(17)
C1 0.025(2) 0.026(2) 0.026(2) 0.0011(10) 0.0020(10) 0.0094(11)
N2 0.016(5) 0.030(5) 0.037(7) 0.010(5) 0.008(5) 0.010(4)
C3 0.017(6) 0.023(6) 0.033(8) 0.003(6) -0.005(6) 0.004(5)
C4 0.020(6) 0.031(6) 0.026(8) 0.013(6) -0.006(6) 0.007(5)
N5 0.029(5) 0.029(5) 0.024(6) 0.004(5) -0.001(5) 0.022(4)
C6 0.0194(19) 0.0196(19) 0.019(2) 0.0012(10) 0.0011(10) 0.0067(10)
C7 0.046(7) 0.037(7) 0.020(8) 0.000(6) 0.000(6) 0.028(6)
C8 0.048(8) 0.034(7) 0.017(8) 0.015(6) -0.002(6) 0.013(6)
C9 0.026(6) 0.028(6) 0.033(9) 0.007(6) 0.004(6) 0.006(5)
C10 0.029(7) 0.029(7) 0.038(9) 0.011(6) 0.004(6) 0.005(6)
C11 0.033(6) 0.038(7) 0.025(8) -0.010(6) 0.000(6) 0.021(6)
C12 0.039(7) 0.045(7) 0.010(7) 0.010(6) -0.006(6) 0.012(6)
C13 0.033(7) 0.033(6) 0.021(8) 0.002(6) -0.004(6) 0.011(6)
C14 0.024(6) 0.025(6) 0.041(9) -0.002(6) 0.004(6) 0.013(5)
C15 0.045(8) 0.022(6) 0.031(9) 0.002(6) -0.003(7) 0.005(6)
C16 0.024(6) 0.040(7) 0.027(8) 0.018(6) 0.002(6) -0.005(6)
C17 0.033(7) 0.029(6) 0.037(9) -0.007(6) -0.013(6) 0.016(6)
C18 0.0190(19) 0.0187(19) 0.019(2) 0.0004(10) 0.0012(10) 0.0069(10)
C19 0.033(2) 0.034(2) 0.034(2) 0.0022(10) 0.0013(10) 0.0124(11)
C20 0.021(6) 0.025(6) 0.040(9) 0.008(6) -0.002(6) 0.008(5)
C21 0.036(7) 0.035(7) 0.023(8) 0.000(6) 0.014(6) 0.011(6)
C22 0.030(7) 0.021(6) 0.020(8) -0.001(5) 0.012(6) -0.004(5)
C23 0.026(6) 0.024(6) 0.038(9) 0.001(6) 0.007(6) 0.010(5)
C24 0.057(8) 0.028(6) 0.019(8) 0.009(6) 0.003(7) 0.020(6)
C25 0.044(7) 0.032(7) 0.020(8) 0.001(6) -0.003(6) 0.015(6)
C26 0.051(8) 0.024(6) 0.021(8) 0.005(6) 0.011(6) 0.019(6)
C27 0.022(6) 0.024(6) 0.031(8) -0.002(6) 0.005(6) 0.001(5)
C28 0.031(6) 0.045(7) 0.012(7) 0.005(6) 0.004(6) 0.017(6)
C29 0.025(6) 0.057(8) 0.019(8) -0.002(6) -0.003(6) 0.019(6)
C31 0.019(6) 0.027(6) 0.046(9) 0.002(6) 0.024(6) 0.011(5)
O31 0.033(5) 0.046(5) 0.040(6) 0.013(4) 0.005(5) 0.025(4)
C32 0.040(2) 0.040(2) 0.040(2) 0.0021(10) 0.0018(10) 0.0149(11)
O32 0.031(5) 0.054(6) 0.058(8) -0.001(5) -0.021(5) 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.
Some ISOR constraints used.
;

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
Ir1 C31 1.899(12) . ?
Ir1 C32 1.986(14) . ?
Ir1 C1 2.082(12) . ?
Ir1 Cl1 2.385(4) . ?
C1 N5 1.359(14) . ?
C1 N2 1.374(15) . ?
N2 C6 1.363(14) . ?
N2 C3 1.422(14) . ?
C3 C4 1.337(16) . ?
C3 H3A 0.9500 . ?
C4 N5 1.359(14) . ?
C4 H4A 0.9500 . ?
N5 C18 1.413(14) . ?
C6 C17 1.525(13) . ?
C6 C7 1.541(15) . ?
C6 H6A 1.0000 . ?
C7 C8 1.527(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.580(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.488(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.570(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.489(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.545(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.546(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.549(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.505(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.500(14) . ?
C18 C29 1.582(15) . ?
C18 H18A 1.0000 . ?
C19 C20 1.508(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.558(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.535(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.512(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.572(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.448(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.536(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.495(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.564(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.505(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 O31 1.131(14) . ?
C32 O32 0.843(14) . ?

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
C31 Ir1 C32 90.6(5) . . ?
C31 Ir1 C1 178.4(5) . . ?
C32 Ir1 C1 89.1(5) . . ?
C31 Ir1 Cl1 94.9(3) . . ?
C32 Ir1 Cl1 174.4(5) . . ?
C1 Ir1 Cl1 85.3(3) . . ?
N5 C1 N2 107.6(10) . . ?
N5 C1 Ir1 127.9(9) . . ?
N2 C1 Ir1 124.4(9) . . ?
C6 N2 C1 129.3(10) . . ?
C6 N2 C3 123.5(11) . . ?
C1 N2 C3 107.1(10) . . ?
C4 C3 N2 106.8(11) . . ?
C4 C3 H3A 126.6 . . ?
N2 C3 H3A 126.6 . . ?
C3 C4 N5 109.6(11) . . ?
C3 C4 H4A 125.2 . . ?
N5 C4 H4A 125.2 . . ?
C1 N5 C4 109.0(10) . . ?
C1 N5 C18 124.5(10) . . ?
C4 N5 C18 126.5(10) . . ?
N2 C6 C17 115.1(9) . . ?
N2 C6 C7 114.4(9) . . ?
C17 C6 C7 116.4(10) . . ?
N2 C6 H6A 102.7 . . ?
C17 C6 H6A 102.7 . . ?
C7 C6 H6A 102.7 . . ?
C8 C7 C6 117.4(9) . . ?
C8 C7 H7A 108.0 . . ?
C6 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 C9 111.5(10) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 114.1(10) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 112.1(9) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 115.9(10) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 C13 113.2(10) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 112.6(10) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 115.5(10) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 116.1(11) . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C17 C16 C15 114.0(10) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 C6 115.1(10) . . ?
C16 C17 H17A 108.5 . . ?
C6 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C6 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
N5 C18 C19 112.7(10) . . ?
N5 C18 C29 111.1(8) . . ?
C19 C18 C29 114.8(10) . . ?
N5 C18 H18A 105.8 . . ?
C19 C18 H18A 105.8 . . ?
C29 C18 H18A 105.8 . . ?
C18 C19 C20 114.4(10) . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 112.9(10) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 115.5(11) . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 115.2(10) . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 C24 112.5(9) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 114.8(10) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 C26 115.8(10) . . ?
C24 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
C26 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C27 C26 C25 114.6(10) . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 112.4(10) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 114.4(11) . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C18 113.6(9) . . ?
C28 C29 H29A 108.9 . . ?
C18 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C18 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
O31 C31 Ir1 178.0(10) . . ?
O32 C32 Ir1 179.2(18) . . ?

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
C32 Ir1 C1 N5 -81.6(10) . . . . ?
Cl1 Ir1 C1 N5 98.9(9) . . . . ?
C32 Ir1 C1 N2 101.1(10) . . . . ?
Cl1 Ir1 C1 N2 -78.3(9) . . . . ?
N5 C1 N2 C6 -177.5(9) . . . . ?
Ir1 C1 N2 C6 0.3(16) . . . . ?
N5 C1 N2 C3 -0.6(11) . . . . ?
Ir1 C1 N2 C3 177.2(7) . . . . ?
C6 N2 C3 C4 177.4(9) . . . . ?
C1 N2 C3 C4 0.3(12) . . . . ?
N2 C3 C4 N5 0.1(12) . . . . ?
N2 C1 N5 C4 0.6(12) . . . . ?
Ir1 C1 N5 C4 -177.0(8) . . . . ?
N2 C1 N5 C18 178.1(9) . . . . ?
Ir1 C1 N5 C18 0.4(15) . . . . ?
C3 C4 N5 C1 -0.5(12) . . . . ?
C3 C4 N5 C18 -177.8(9) . . . . ?
C1 N2 C6 C17 -114.2(12) . . . . ?
C3 N2 C6 C17 69.4(14) . . . . ?
C1 N2 C6 C7 107.1(13) . . . . ?
C3 N2 C6 C7 -69.4(13) . . . . ?
N2 C6 C7 C8 -160.2(10) . . . . ?
C17 C6 C7 C8 61.7(14) . . . . ?
C6 C7 C8 C9 72.3(12) . . . . ?
C7 C8 C9 C10 -165.6(9) . . . . ?
C8 C9 C10 C11 71.0(13) . . . . ?
C9 C10 C11 C12 66.8(14) . . . . ?
C10 C11 C12 C13 -158.6(10) . . . . ?
C11 C12 C13 C14 70.9(14) . . . . ?
C12 C13 C14 C15 68.2(14) . . . . ?
C13 C14 C15 C16 -163.6(10) . . . . ?
C14 C15 C16 C17 64.9(13) . . . . ?
C15 C16 C17 C6 71.8(14) . . . . ?
N2 C6 C17 C16 68.7(14) . . . . ?
C7 C6 C17 C16 -153.4(11) . . . . ?
C1 N5 C18 C19 -117.6(11) . . . . ?
C4 N5 C18 C19 59.3(14) . . . . ?
C1 N5 C18 C29 112.0(12) . . . . ?
C4 N5 C18 C29 -71.0(13) . . . . ?
N5 C18 C19 C20 71.6(13) . . . . ?
C29 C18 C19 C20 -159.9(10) . . . . ?
C18 C19 C20 C21 69.4(14) . . . . ?
C19 C20 C21 C22 70.7(12) . . . . ?
C20 C21 C22 C23 -160.9(9) . . . . ?
C21 C22 C23 C24 66.9(13) . . . . ?
C22 C23 C24 C25 69.6(14) . . . . ?
C23 C24 C25 C26 -161.1(11) . . . . ?
C24 C25 C26 C27 64.6(15) . . . . ?
C25 C26 C27 C28 72.3(13) . . . . ?
C26 C27 C28 C29 -162.1(10) . . . . ?
C27 C28 C29 C18 70.6(13) . . . . ?
N5 C18 C29 C28 -164.6(10) . . . . ?
C19 C18 C29 C28 66.1(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         2.018
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.217