# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Richard J. Puddephatt'
_publ_contact_author_address     
;
Department of Chemistry
The University of Western Ontario
LONDON
ONTARIO
N6A 5B7
CANADA
;

_publ_contact_author_email       PUDD@UWO.CA

_publ_section_title              
;
Organometallic Molecular Materials: Self-Assembly
through Hydrogen Bonding of an Organoplatinum Network Structure with
Zeolite Topology
;
loop_
_publ_author_name
R.Puddphatt
M.C.Jennings
'Fenbao Zhang.'

data_complex_1
_database_code_depnum_ccdc_archive 'CCDC 629049'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H17 N3 O2 Pt'
_chemical_formula_sum            'C12 H17 N3 O2 Pt'
_chemical_formula_weight         430.38

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           Cubic
_symmetry_space_group_name_H-M   'F d -3 c'
_symmetry_space_group_name_Hall  '-F 4cvw 2vw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   47.3348(5)
_cell_length_b                   47.3348(5)
_cell_length_c                   47.3348(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     106057.6(19)
_cell_formula_units_Z            192
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8127
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      25.03

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             39168
_exptl_absorpt_coefficient_mu    6.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1710
_exptl_absorpt_correction_T_max  0.4493
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            107043
_diffrn_reflns_av_R_equivalents  0.106
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3908
_reflns_number_gt                2889
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC

_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^)+(0.0877P)^2^+690.9330P] 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     SHELXL
_refine_ls_extinction_coef       0.0000045(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3908
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.909030(6) 0.936450(6) 0.094867(7) 0.04528(17) Uani 1 1 d . . .
N1 N 0.94397(14) 0.94332(14) 0.12295(13) 0.0474(15) Uani 1 1 d . . .
C2 C 0.9389(2) 0.9517(2) 0.14978(18) 0.060(2) Uani 1 1 d . . .
H2A H 0.9199 0.9520 0.1564 0.072 Uiso 1 1 calc R . .
C3 C 0.9599(2) 0.9599(2) 0.16782(19) 0.072(3) Uani 1 1 d . . .
H3A H 0.9558 0.9644 0.1869 0.087 Uiso 1 1 calc R . .
C4 C 0.9876(2) 0.9614(2) 0.1576(2) 0.070(3) Uani 1 1 d . . .
H4A H 1.0024 0.9685 0.1691 0.083 Uiso 1 1 calc R . .
C5 C 0.9927(2) 0.95251(18) 0.13097(19) 0.059(2) Uani 1 1 d . . .
H5A H 1.0115 0.9533 0.1238 0.071 Uiso 1 1 calc R . .
C6 C 0.97129(17) 0.94232(16) 0.11411(17) 0.0477(19) Uani 1 1 d . . .
N7 N 0.97791(13) 0.93029(14) 0.08784(14) 0.0478(16) Uani 1 1 d . . .
H7A H 0.9929 0.9374 0.0794 0.057 Uiso 1 1 calc R . .
C8 C 0.96424(16) 0.90865(16) 0.07314(17) 0.0448(18) Uani 1 1 d . . .
C9 C 0.98052(17) 0.8920(2) 0.05648(18) 0.056(2) Uani 1 1 d . . .
H9A H 1.0000 0.8961 0.0543 0.068 Uiso 1 1 calc R . .
C10 C 0.96911(19) 0.8692(2) 0.04271(19) 0.062(2) Uani 1 1 d . . .
H10A H 0.9805 0.8571 0.0314 0.074 Uiso 1 1 calc R . .
C11 C 0.9404(2) 0.86426(17) 0.04571(19) 0.060(2) Uani 1 1 d . . .
H11A H 0.9314 0.8488 0.0366 0.072 Uiso 1 1 calc R . .
C12 C 0.92543(19) 0.88269(16) 0.06236(19) 0.055(2) Uani 1 1 d . . .
H12A H 0.9058 0.8794 0.0646 0.066 Uiso 1 1 calc R . .
N13 N 0.93657(14) 0.90505(13) 0.07563(15) 0.0494(16) Uani 1 1 d . . .
C14 C 0.87587(17) 0.92848(18) 0.0682(2) 0.061(2) Uani 1 1 d . . .
H14A H 0.8599 0.9408 0.0731 0.091 Uiso 1 1 calc R . .
H14B H 0.8701 0.9087 0.0700 0.091 Uiso 1 1 calc R . .
H14C H 0.8817 0.9322 0.0487 0.091 Uiso 1 1 calc R . .
C15 C 0.88415(17) 0.96689(17) 0.11294(19) 0.057(2) Uani 1 1 d . . .
H15A H 0.8657 0.9672 0.1036 0.086 Uiso 1 1 calc R . .
H15B H 0.8932 0.9854 0.1108 0.086 Uiso 1 1 calc R . .
H15C H 0.8816 0.9627 0.1331 0.086 Uiso 1 1 calc R . .
O16 O 0.92457(11) 0.96498(11) 0.06700(11) 0.0514(14) Uani 1 1 d . . .
H16A H 0.9389 0.9582 0.0589 0.077 Uiso 1 1 calc R . .
O17 O 0.89431(12) 0.90943(10) 0.12379(14) 0.0578(15) Uani 1 1 d . . .
H17A H 0.9015 0.8934 0.1211 0.087 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
Pt 0.0410(2) 0.0385(2) 0.0563(2) 0.00745(13) 0.01009(13) 0.00520(12)
N1 0.047(4) 0.054(4) 0.041(3) 0.012(3) 0.003(3) 0.006(3)
C2 0.065(6) 0.067(6) 0.048(5) 0.010(4) 0.015(4) 0.003(5)
C3 0.099(8) 0.070(6) 0.049(5) -0.002(5) 0.005(5) 0.016(5)
C4 0.069(6) 0.069(6) 0.071(7) -0.001(5) -0.013(5) 0.013(5)
C5 0.060(5) 0.059(5) 0.058(6) -0.004(4) -0.001(4) 0.006(4)
C6 0.051(5) 0.041(4) 0.051(5) 0.002(3) 0.006(4) 0.012(4)
N7 0.037(3) 0.054(4) 0.052(4) 0.007(3) 0.010(3) 0.008(3)
C8 0.036(4) 0.045(4) 0.054(5) 0.011(4) 0.006(3) 0.006(3)
C9 0.037(4) 0.070(6) 0.062(5) 0.006(4) 0.006(4) 0.006(4)
C10 0.056(5) 0.073(6) 0.056(5) 0.004(5) 0.005(4) 0.008(5)
C11 0.076(6) 0.038(4) 0.066(6) -0.006(4) 0.001(5) 0.006(4)
C12 0.053(5) 0.037(4) 0.075(6) 0.006(4) 0.006(4) 0.002(4)
N13 0.051(4) 0.039(4) 0.058(4) 0.007(3) 0.011(3) 0.006(3)
C14 0.037(4) 0.043(5) 0.102(7) 0.009(4) 0.003(4) 0.004(3)
C15 0.047(5) 0.054(5) 0.072(6) 0.013(4) 0.025(4) 0.010(4)
O16 0.050(3) 0.044(3) 0.060(3) 0.009(3) 0.013(3) 0.012(2)
O17 0.059(4) 0.037(3) 0.078(4) 0.009(3) 0.010(3) 0.008(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt O17 1.999(6) . ?
Pt O16 2.026(5) . ?
Pt C15 2.048(8) . ?
Pt C14 2.049(9) . ?
Pt N1 2.147(6) . ?
Pt N13 2.176(6) . ?
N1 C2 1.353(10) . ?
N1 C6 1.360(10) . ?
C2 C3 1.368(13) . ?
C2 H2A 0.9500 . ?
C3 C4 1.396(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.351(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(12) . ?
C5 H5A 0.9500 . ?
C6 N7 1.403(10) . ?
N7 C8 1.397(10) . ?
N7 H7A 0.8800 . ?
C8 N13 1.326(10) . ?
C8 C9 1.357(12) . ?
C9 C10 1.371(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.372(12) . ?
C11 H11A 0.9500 . ?
C12 N13 1.339(11) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O16 H16A 0.8400 . ?
O17 H17A 0.8400 . ?

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
O17 Pt O16 177.4(2) . . ?
O17 Pt C15 87.9(3) . . ?
O16 Pt C15 90.7(3) . . ?
O17 Pt C14 92.1(3) . . ?
O16 Pt C14 90.0(3) . . ?
C15 Pt C14 86.9(4) . . ?
O17 Pt N1 86.6(2) . . ?
O16 Pt N1 91.3(2) . . ?
C15 Pt N1 94.5(3) . . ?
C14 Pt N1 178.1(3) . . ?
O17 Pt N13 93.3(2) . . ?
O16 Pt N13 88.0(2) . . ?
C15 Pt N13 178.2(3) . . ?
C14 Pt N13 94.3(3) . . ?
N1 Pt N13 84.3(3) . . ?
C2 N1 C6 118.0(7) . . ?
C2 N1 Pt 119.2(6) . . ?
C6 N1 Pt 122.5(5) . . ?
N1 C2 C3 122.6(8) . . ?
N1 C2 H2A 118.7 . . ?
C3 C2 H2A 118.7 . . ?
C2 C3 C4 118.8(9) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 118.5(10) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C4 C5 C6 121.0(9) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
N1 C6 C5 120.7(8) . . ?
N1 C6 N7 120.0(7) . . ?
C5 C6 N7 119.4(7) . . ?
C8 N7 C6 129.5(7) . . ?
C8 N7 H7A 115.3 . . ?
C6 N7 H7A 115.3 . . ?
N13 C8 C9 122.6(8) . . ?
N13 C8 N7 120.5(7) . . ?
C9 C8 N7 116.9(7) . . ?
C8 C9 C10 120.7(8) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C9 C10 C11 118.0(8) . . ?
C9 C10 H10A 121.0 . . ?
C11 C10 H10A 121.0 . . ?
C12 C11 C10 117.2(8) . . ?
C12 C11 H11A 121.4 . . ?
C10 C11 H11A 121.4 . . ?
N13 C12 C11 124.7(8) . . ?
N13 C12 H12A 117.6 . . ?
C11 C12 H12A 117.6 . . ?
C8 N13 C12 116.7(7) . . ?
C8 N13 Pt 122.7(5) . . ?
C12 N13 Pt 120.0(5) . . ?
Pt C14 H14A 109.5 . . ?
Pt C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Pt C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Pt C15 H15A 109.5 . . ?
Pt C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Pt C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Pt O16 H16A 109.5 . . ?
Pt O17 H17A 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
O17 Pt N1 C2 -55.9(6) . . . . ?
O16 Pt N1 C2 122.5(6) . . . . ?
C15 Pt N1 C2 31.7(6) . . . . ?
C14 Pt N1 C2 -105(10) . . . . ?
N13 Pt N1 C2 -149.6(6) . . . . ?
O17 Pt N1 C6 130.9(6) . . . . ?
O16 Pt N1 C6 -50.7(6) . . . . ?
C15 Pt N1 C6 -141.5(6) . . . . ?
C14 Pt N1 C6 81(10) . . . . ?
N13 Pt N1 C6 37.2(6) . . . . ?
C6 N1 C2 C3 1.8(13) . . . . ?
Pt N1 C2 C3 -171.7(7) . . . . ?
N1 C2 C3 C4 4.4(15) . . . . ?
C2 C3 C4 C5 -5.4(14) . . . . ?
C3 C4 C5 C6 0.4(14) . . . . ?
C2 N1 C6 C5 -6.9(11) . . . . ?
Pt N1 C6 C5 166.3(6) . . . . ?
C2 N1 C6 N7 171.7(7) . . . . ?
Pt N1 C6 N7 -15.0(10) . . . . ?
C4 C5 C6 N1 6.0(13) . . . . ?
C4 C5 C6 N7 -172.7(8) . . . . ?
N1 C6 N7 C8 -30.1(11) . . . . ?
C5 C6 N7 C8 148.6(8) . . . . ?
C6 N7 C8 N13 31.1(12) . . . . ?
C6 N7 C8 C9 -149.1(8) . . . . ?
N13 C8 C9 C10 -4.3(13) . . . . ?
N7 C8 C9 C10 175.9(8) . . . . ?
C8 C9 C10 C11 1.8(13) . . . . ?
C9 C10 C11 C12 0.0(13) . . . . ?
C10 C11 C12 N13 0.5(13) . . . . ?
C9 C8 N13 C12 4.6(12) . . . . ?
N7 C8 N13 C12 -175.6(7) . . . . ?
C9 C8 N13 Pt -166.8(6) . . . . ?
N7 C8 N13 Pt 13.0(10) . . . . ?
C11 C12 N13 C8 -2.7(12) . . . . ?
C11 C12 N13 Pt 168.9(7) . . . . ?
O17 Pt N13 C8 -122.9(6) . . . . ?
O16 Pt N13 C8 54.9(6) . . . . ?
C15 Pt N13 C8 11(10) . . . . ?
C14 Pt N13 C8 144.7(7) . . . . ?
N1 Pt N13 C8 -36.6(6) . . . . ?
O17 Pt N13 C12 66.1(6) . . . . ?
O16 Pt N13 C12 -116.2(6) . . . . ?
C15 Pt N13 C12 -160(10) . . . . ?
C14 Pt N13 C12 -26.3(7) . . . . ?
N1 Pt N13 C12 152.3(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7A O16 0.88 2.02 2.770(8) 143.1 105_766
O17 H17A O17 0.84 1.84 2.645(7) 159.7 136_575

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.136

data_complex_2
_database_code_depnum_ccdc_archive 'CCDC 629050'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61.20 H42.40 B2 Cl2.40 F30 N6 O7 Pt2'
_chemical_formula_weight         2040.69

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   14.9330(5)
_cell_length_b                   21.9706(7)
_cell_length_c                   23.9595(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.809(2)
_cell_angle_gamma                90.00
_cell_volume                     7694.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6133
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      25.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3938
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2769
_exptl_absorpt_correction_T_max  0.5530
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
Hard restraints were used in the refinement of the dichloromethane
solvent molecules (DFIX C-Cl distance at 1.65).
Soft restraints (SIMU) were used on some of the atoms in the
structure that had a tendecncy to go n.p.d.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25639
_diffrn_reflns_av_R_equivalents  0.108
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6624
_reflns_number_gt                4523
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC

_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^)+(0.1110P)^2^+803.4763P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6624
_refine_ls_number_parameters     475
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.1006
_refine_ls_wR_factor_ref         0.2951
_refine_ls_wR_factor_gt          0.2711
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.055
_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
Pt Pt 0.71046(5) 0.29087(3) 0.94321(3) 0.0346(3) Uani 1 1 d . . .
O1 O 0.6619(8) 0.2464(6) 1.0038(6) 0.035(3) Uani 1 1 d D . .
H1A H 0.646(14) 0.210(3) 0.997(9) 0.042 Uiso 1 1 d D . .
N1 N 0.7215(9) 0.3721(7) 0.9949(7) 0.036(4) Uani 1 1 d U . .
C2 C 0.6568(12) 0.3846(8) 1.0250(9) 0.034(4) Uani 1 1 d U . .
H2A H 0.6027 0.3606 1.0201 0.041 Uiso 1 1 calc R . .
C3 C 0.6700(13) 0.4323(9) 1.0627(10) 0.043(5) Uani 1 1 d U . .
H3A H 0.6241 0.4426 1.0832 0.051 Uiso 1 1 calc R . .
C4 C 0.7505(12) 0.4651(9) 1.0705(9) 0.036(4) Uani 1 1 d U . .
H4A H 0.7609 0.4972 1.0977 0.043 Uiso 1 1 calc R . .
C5 C 0.8155(13) 0.4518(8) 1.0394(8) 0.034(4) Uani 1 1 d U . .
H5A H 0.8704 0.4748 1.0439 0.040 Uiso 1 1 calc R . .
C6 C 0.7992(13) 0.4048(8) 1.0019(9) 0.036(4) Uani 1 1 d U . .
N7 N 0.8613(11) 0.3906(7) 0.9683(7) 0.032(4) Uani 1 1 d U . .
H7A H 0.9192 0.3893 0.9857 0.039 Uiso 1 1 calc R . .
C8 C 0.8426(13) 0.3782(9) 0.9109(9) 0.035(4) Uani 1 1 d U . .
C9 C 0.8930(12) 0.4022(9) 0.8745(9) 0.036(4) Uani 1 1 d U . .
H9A H 0.9436 0.4277 0.8896 0.043 Uiso 1 1 calc R . .
C10 C 0.8734(14) 0.3910(11) 0.8190(10) 0.046(5) Uani 1 1 d U . .
H10A H 0.9109 0.4074 0.7950 0.056 Uiso 1 1 calc R . .
C11 C 0.7967(14) 0.3547(10) 0.7952(9) 0.041(5) Uani 1 1 d U . .
H11A H 0.7794 0.3478 0.7553 0.050 Uiso 1 1 calc R . .
C12 C 0.7492(16) 0.3304(10) 0.8323(10) 0.050(6) Uani 1 1 d U . .
H12A H 0.6969 0.3066 0.8170 0.060 Uiso 1 1 calc R . .
N13 N 0.7703(10) 0.3374(7) 0.8884(7) 0.035(4) Uani 1 1 d U . .
C14 C 0.7017(14) 0.2143(11) 0.8930(10) 0.052(6) Uani 1 1 d . . .
H14A H 0.6378 0.2074 0.8744 0.078 Uiso 1 1 calc R . .
H14B H 0.7247 0.1791 0.9168 0.078 Uiso 1 1 calc R . .
H14C H 0.7386 0.2200 0.8640 0.078 Uiso 1 1 calc R . .
C15 C 0.5822(13) 0.3183(11) 0.8992(10) 0.046(5) Uani 1 1 d . . .
H15A H 0.5576 0.2878 0.8703 0.068 Uiso 1 1 calc R . .
H15B H 0.5875 0.3575 0.8806 0.068 Uiso 1 1 calc R . .
H15C H 0.5410 0.3226 0.9260 0.068 Uiso 1 1 calc R . .
B20 B 0.8858(13) 0.3765(9) 0.4836(10) 0.031(5) Uani 1 1 d . . .
O20 O 0.9558(8) 0.4264(6) 0.4967(6) 0.034(3) Uani 1 1 d . . .
H20A H 0.9460 0.4524 0.4705 0.051 Uiso 1 1 calc R . .
C21 C 0.8888(8) 0.3394(6) 0.4224(5) 0.035(4) Uani 1 1 d GU . .
C22 C 0.8233(8) 0.2945(6) 0.4055(5) 0.043(5) Uani 1 1 d GU . .
C23 C 0.8215(8) 0.2624(6) 0.3552(6) 0.045(5) Uani 1 1 d GU . .
C24 C 0.8852(9) 0.2752(6) 0.3219(5) 0.050(5) Uani 1 1 d GU . .
C25 C 0.9507(8) 0.3202(7) 0.3388(5) 0.041(5) Uani 1 1 d GU . .
C26 C 0.9525(7) 0.3522(5) 0.3891(5) 0.037(5) Uani 1 1 d GU . .
C31 C 0.7804(6) 0.4086(5) 0.4701(6) 0.034(4) Uani 1 1 d GU . .
C32 C 0.7676(7) 0.4548(6) 0.4296(6) 0.040(5) Uani 1 1 d GU . .
C33 C 0.6839(8) 0.4847(5) 0.4159(6) 0.049(6) Uani 1 1 d GU . .
C34 C 0.6131(6) 0.4685(6) 0.4426(7) 0.049(6) Uani 1 1 d GU . .
C35 C 0.6260(7) 0.4223(6) 0.4831(6) 0.050(6) Uani 1 1 d GU . .
C36 C 0.7096(8) 0.3923(5) 0.4969(6) 0.043(5) Uani 1 1 d GU . .
C41 C 0.9078(8) 0.3326(5) 0.5412(4) 0.030(4) Uani 1 1 d GU . .
C42 C 0.8976(8) 0.3585(4) 0.5924(5) 0.034(4) Uani 1 1 d GU . .
C43 C 0.9213(9) 0.3257(6) 0.6428(4) 0.035(4) Uani 1 1 d GU . .
C44 C 0.9553(10) 0.2669(6) 0.6421(4) 0.047(5) Uani 1 1 d GU . .
C45 C 0.9656(10) 0.2409(4) 0.5908(6) 0.049(5) Uani 1 1 d GU . .
C46 C 0.9418(9) 0.2737(5) 0.5404(4) 0.038(5) Uani 1 1 d GU . .
F22 F 0.7630(8) 0.2801(6) 0.4348(6) 0.053(3) Uani 1 1 d . . .
F23 F 0.7597(10) 0.2197(7) 0.3366(7) 0.073(5) Uani 1 1 d . . .
F24 F 0.8826(11) 0.2450(8) 0.2723(6) 0.075(5) Uani 1 1 d . . .
F25 F 1.0128(8) 0.3315(7) 0.3071(6) 0.061(4) Uani 1 1 d . . .
F26 F 1.0173(8) 0.3921(6) 0.4025(6) 0.056(4) Uani 1 1 d . . .
F32 F 0.8318(7) 0.4731(5) 0.4040(6) 0.047(3) Uani 1 1 d . . .
F33 F 0.6715(8) 0.5322(5) 0.3779(6) 0.058(4) Uani 1 1 d . . .
F34 F 0.5317(8) 0.4985(6) 0.4292(8) 0.075(5) Uani 1 1 d . . .
F35 F 0.5571(8) 0.4072(6) 0.5074(7) 0.063(4) Uani 1 1 d . . .
F36 F 0.7144(7) 0.3491(5) 0.5328(5) 0.044(3) Uani 1 1 d . . .
F42 F 0.8664(8) 0.4135(5) 0.5957(5) 0.046(3) Uani 1 1 d . . .
F43 F 0.9125(10) 0.3491(6) 0.6926(6) 0.061(4) Uani 1 1 d . . .
F44 F 0.9764(11) 0.2354(7) 0.6912(6) 0.071(4) Uani 1 1 d . . .
F45 F 0.9995(9) 0.1843(6) 0.5916(6) 0.057(3) Uani 1 1 d . . .
F46 F 0.9563(8) 0.2455(5) 0.4954(5) 0.044(3) Uani 1 1 d . . .
C51 C 0.984(4) 0.525(4) 0.7588(16) 0.08(3) Uiso 0.30 1 d PD A -1
H51A H 0.9346 0.5094 0.7772 0.093 Uiso 0.30 1 calc PR A -1
H51B H 0.9816 0.5696 0.7598 0.093 Uiso 0.30 1 calc PR A -1
Cl52 Cl 0.9596(19) 0.5034(11) 0.6915(10) 0.067(6) Uiso 0.30 1 d PD A -1
Cl53 Cl 1.082(2) 0.5029(12) 0.7982(11) 0.074(7) Uiso 0.30 1 d PD A -1
C61 C 0.758(4) 0.387(3) 0.218(3) 0.038(15) Uiso 0.30 1 d PD . .
H61A H 0.7446 0.4035 0.1784 0.045 Uiso 0.30 1 calc PR . .
H61B H 0.8146 0.3627 0.2228 0.045 Uiso 0.30 1 calc PR . .
Cl62 Cl 0.673(3) 0.344(2) 0.228(2) 0.171(18) Uiso 0.30 1 d PD . .
Cl63 Cl 0.773(7) 0.444(4) 0.264(4) 0.38(6) Uiso 0.30 1 d PD . .
O71 O 0.5000 0.3877(12) 0.7500 0.103(12) Uani 1 2 d S . .
H71A H 0.5487 0.3911 0.7379 0.124 Uiso 1 1 d . . .
O81 O 0.636(2) 0.4140(15) 0.6629(14) 0.155(13) Uani 1 1 d . . .
H81A H 0.6802 0.3970 0.6840 0.186 Uiso 1 1 d . . .
H81B H 0.6118 0.4436 0.6757 0.186 Uiso 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
Pt 0.0227(4) 0.0319(4) 0.0463(5) 0.0010(4) -0.0002(3) -0.0046(3)
O1 0.022(7) 0.021(7) 0.059(9) -0.002(6) -0.001(6) 0.004(5)
N1 0.005(6) 0.033(8) 0.067(11) -0.007(8) 0.004(7) -0.012(6)
C2 0.013(8) 0.025(9) 0.066(13) 0.008(9) 0.011(8) -0.006(7)
C3 0.024(9) 0.041(11) 0.066(13) 0.005(10) 0.014(9) 0.009(8)
C4 0.018(9) 0.046(11) 0.043(11) -0.002(9) 0.008(8) 0.001(8)
C5 0.023(9) 0.029(10) 0.047(11) 0.001(8) 0.003(8) -0.007(8)
C6 0.025(9) 0.021(9) 0.061(12) 0.001(8) 0.009(9) -0.012(7)
N7 0.028(8) 0.032(8) 0.036(9) 0.000(7) 0.005(7) -0.002(6)
C8 0.026(9) 0.026(9) 0.055(11) -0.001(8) 0.014(8) 0.004(7)
C9 0.017(9) 0.035(10) 0.061(12) 0.005(9) 0.019(9) 0.003(8)
C10 0.025(10) 0.060(13) 0.058(13) 0.005(10) 0.016(9) -0.005(9)
C11 0.034(10) 0.045(12) 0.044(12) -0.001(9) 0.007(9) -0.001(9)
C12 0.048(12) 0.047(12) 0.050(13) -0.001(10) -0.003(10) -0.018(10)
N13 0.026(8) 0.029(8) 0.047(10) 0.001(7) -0.002(7) -0.004(6)
C14 0.031(11) 0.058(15) 0.064(15) -0.008(12) 0.002(10) -0.024(10)
C15 0.022(10) 0.062(14) 0.051(14) 0.014(11) 0.003(9) 0.007(10)
B20 0.012(9) 0.023(10) 0.058(15) 0.000(10) 0.008(9) -0.001(8)
O20 0.016(6) 0.031(7) 0.053(9) 0.002(6) 0.004(6) 0.001(5)
C21 0.028(9) 0.028(10) 0.051(12) 0.004(8) 0.008(9) 0.002(8)
C22 0.033(10) 0.038(11) 0.058(12) -0.003(10) 0.008(9) -0.010(9)
C23 0.038(11) 0.040(11) 0.056(13) -0.016(10) 0.005(10) -0.003(9)
C24 0.040(11) 0.060(14) 0.049(12) -0.014(10) 0.010(10) 0.006(10)
C25 0.011(8) 0.067(13) 0.048(12) 0.008(10) 0.014(8) 0.003(9)
C26 0.006(8) 0.054(12) 0.050(12) 0.005(9) 0.002(8) 0.003(8)
C31 0.014(8) 0.024(9) 0.063(12) -0.008(9) 0.004(8) -0.006(7)
C32 0.019(9) 0.025(9) 0.069(13) -0.007(9) -0.009(9) -0.001(7)
C33 0.027(10) 0.036(11) 0.080(15) -0.009(11) -0.001(10) 0.003(9)
C34 0.011(8) 0.039(11) 0.094(16) -0.005(11) 0.000(10) 0.015(8)
C35 0.014(9) 0.036(11) 0.101(17) -0.015(11) 0.016(10) -0.013(8)
C36 0.015(9) 0.029(10) 0.086(15) -0.011(10) 0.013(9) -0.007(8)
C41 0.002(7) 0.032(10) 0.056(12) -0.007(8) 0.006(7) -0.002(7)
C42 0.023(9) 0.046(11) 0.034(10) -0.001(8) 0.009(8) -0.004(8)
C43 0.035(10) 0.042(11) 0.028(10) -0.005(8) 0.008(8) -0.001(8)
C44 0.054(13) 0.051(12) 0.035(11) 0.010(10) 0.009(10) -0.007(10)
C45 0.036(11) 0.061(14) 0.048(12) 0.010(10) 0.007(10) 0.006(10)
C46 0.028(10) 0.035(10) 0.050(12) -0.007(9) 0.006(9) -0.004(8)
F22 0.043(7) 0.048(8) 0.071(9) -0.015(6) 0.019(7) -0.020(6)
F23 0.067(9) 0.061(9) 0.095(11) -0.038(8) 0.024(8) -0.040(8)
F24 0.075(10) 0.088(11) 0.060(9) -0.041(8) 0.009(8) -0.012(9)
F25 0.036(7) 0.087(11) 0.061(9) -0.014(7) 0.015(6) -0.005(7)
F26 0.039(7) 0.071(9) 0.063(9) -0.013(7) 0.019(6) -0.028(6)
F32 0.018(6) 0.048(7) 0.075(9) 0.017(6) 0.008(6) 0.001(5)
F33 0.037(7) 0.027(6) 0.102(11) 0.018(7) -0.002(7) 0.009(5)
F34 0.019(6) 0.049(8) 0.151(15) -0.009(9) 0.005(7) 0.020(6)
F35 0.018(6) 0.064(9) 0.113(12) -0.014(8) 0.025(7) -0.008(6)
F36 0.026(6) 0.035(7) 0.073(9) 0.005(6) 0.016(6) -0.002(5)
F42 0.053(8) 0.032(6) 0.053(8) -0.007(5) 0.014(6) 0.007(5)
F43 0.073(10) 0.063(9) 0.051(8) -0.003(7) 0.025(7) -0.016(7)
F44 0.086(11) 0.073(10) 0.049(8) 0.018(7) 0.006(8) 0.008(8)
F45 0.061(8) 0.036(7) 0.075(9) 0.016(6) 0.016(7) 0.014(6)
F46 0.035(6) 0.030(6) 0.068(8) 0.002(6) 0.015(6) 0.005(5)
O71 0.19(4) 0.051(16) 0.048(16) 0.000 -0.023(19) 0.000
O81 0.12(2) 0.15(3) 0.17(3) 0.09(2) -0.02(2) 0.02(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt O1 2.004(14) . ?
Pt N13 2.012(17) . ?
Pt C14 2.06(2) . ?
Pt C15 2.077(18) . ?
Pt N1 2.159(16) . ?
Pt O1 2.219(12) 7_657 ?
O1 Pt 2.220(12) 7_657 ?
O1 H1A 0.839(10) . ?
N1 C2 1.35(3) . ?
N1 C6 1.35(2) . ?
C2 C3 1.37(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.38(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.37(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.36(3) . ?
C5 H5A 0.9500 . ?
C6 N7 1.38(3) . ?
N7 C8 1.37(3) . ?
N7 H7A 0.8800 . ?
C8 C9 1.37(3) . ?
C8 N13 1.42(2) . ?
C9 C10 1.33(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.42(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.35(3) . ?
C11 H11A 0.9500 . ?
C12 N13 1.32(3) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
B20 O20 1.50(2) . ?
B20 C41 1.66(2) . ?
B20 C21 1.69(3) . ?
B20 C31 1.69(2) . ?
O20 H20A 0.8400 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 F22 1.290(15) . ?
C22 C23 1.3900 . ?
C23 F23 1.328(15) . ?
C23 C24 1.3900 . ?
C24 F24 1.357(16) . ?
C24 C25 1.3900 . ?
C25 F25 1.338(16) . ?
C25 C26 1.3900 . ?
C26 F26 1.296(14) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 F32 1.304(14) . ?
C32 C33 1.3900 . ?
C33 F33 1.371(15) . ?
C33 C34 1.3900 . ?
C34 F34 1.362(13) . ?
C34 C35 1.3900 . ?
C35 F35 1.324(15) . ?
C35 C36 1.3900 . ?
C36 F36 1.275(15) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 F42 1.303(14) . ?
C42 C43 1.3900 . ?
C43 F43 1.329(16) . ?
C43 C44 1.3900 . ?
C44 F44 1.346(16) . ?
C44 C45 1.3900 . ?
C45 F45 1.341(15) . ?
C45 C46 1.3900 . ?
C46 F46 1.301(15) . ?
C51 Cl52 1.65(2) . ?
C51 Cl53 1.65(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C61 Cl62 1.63(2) . ?
C61 Cl63 1.65(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
O71 H71A 0.840 . ?
O81 H81A 0.83 . ?
O81 H81B 0.83 . ?

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
O1 Pt N13 174.3(6) . . ?
O1 Pt C14 92.1(8) . . ?
N13 Pt C14 91.0(8) . . ?
O1 Pt C15 94.4(7) . . ?
N13 Pt C15 90.4(8) . . ?
C14 Pt C15 90.0(9) . . ?
O1 Pt N1 89.0(6) . . ?
N13 Pt N1 87.9(6) . . ?
C14 Pt N1 178.8(8) . . ?
C15 Pt N1 90.3(8) . . ?
O1 Pt O1 78.6(5) . 7_657 ?
N13 Pt O1 96.7(6) . 7_657 ?
C14 Pt O1 88.6(7) . 7_657 ?
C15 Pt O1 172.7(7) . 7_657 ?
N1 Pt O1 91.2(5) . 7_657 ?
Pt O1 Pt 101.4(5) . 7_657 ?
Pt O1 H1A 118(10) . . ?
Pt O1 H1A 86(10) 7_657 . ?
C2 N1 C6 121.3(17) . . ?
C2 N1 Pt 119.8(11) . . ?
C6 N1 Pt 118.4(13) . . ?
N1 C2 C3 119.1(17) . . ?
N1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C2 C3 C4 120(2) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120(2) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C6 C5 C4 118.1(18) . . ?
C6 C5 H5A 120.9 . . ?
C4 C5 H5A 120.9 . . ?
N1 C6 C5 121.4(19) . . ?
N1 C6 N7 118.1(17) . . ?
C5 C6 N7 120.4(16) . . ?
C8 N7 C6 127.2(16) . . ?
C8 N7 H7A 116.4 . . ?
C6 N7 H7A 116.4 . . ?
C9 C8 N7 122.4(18) . . ?
C9 C8 N13 118.4(19) . . ?
N7 C8 N13 119.2(17) . . ?
C10 C9 C8 122(2) . . ?
C10 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
C9 C10 C11 120(2) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 117(2) . . ?
C12 C11 H11A 121.7 . . ?
C10 C11 H11A 121.7 . . ?
N13 C12 C11 125(2) . . ?
N13 C12 H12A 117.5 . . ?
C11 C12 H12A 117.5 . . ?
C12 N13 C8 117.5(18) . . ?
C12 N13 Pt 123.9(13) . . ?
C8 N13 Pt 118.5(13) . . ?
Pt C14 H14A 109.5 . . ?
Pt C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Pt C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Pt C15 H15A 109.5 . . ?
Pt C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Pt C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O20 B20 C41 103.8(14) . . ?
O20 B20 C21 113.1(15) . . ?
C41 B20 C21 113.9(13) . . ?
O20 B20 C31 108.4(14) . . ?
C41 B20 C31 114.8(14) . . ?
C21 B20 C31 102.9(13) . . ?
B20 O20 H20A 109.5 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 B20 117.0(10) . . ?
C26 C21 B20 123.0(10) . . ?
F22 C22 C23 117.1(10) . . ?
F22 C22 C21 122.9(10) . . ?
C23 C22 C21 120.0 . . ?
F23 C23 C22 122.6(11) . . ?
F23 C23 C24 117.4(11) . . ?
C22 C23 C24 120.0 . . ?
F24 C24 C23 120.2(11) . . ?
F24 C24 C25 119.7(11) . . ?
C23 C24 C25 120.0 . . ?
F25 C25 C26 120.3(11) . . ?
F25 C25 C24 119.7(11) . . ?
C26 C25 C24 120.0 . . ?
F26 C26 C25 116.0(11) . . ?
F26 C26 C21 124.0(11) . . ?
C25 C26 C21 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 B20 115.3(10) . . ?
C36 C31 B20 124.7(10) . . ?
F32 C32 C31 123.0(10) . . ?
F32 C32 C33 117.0(10) . . ?
C31 C32 C33 120.0 . . ?
F33 C33 C34 119.2(10) . . ?
F33 C33 C32 120.7(10) . . ?
C34 C33 C32 120.0 . . ?
F34 C34 C35 120.5(12) . . ?
F34 C34 C33 119.5(12) . . ?
C35 C34 C33 120.0 . . ?
F35 C35 C34 118.7(11) . . ?
F35 C35 C36 121.3(11) . . ?
C34 C35 C36 120.0 . . ?
F36 C36 C35 115.9(10) . . ?
F36 C36 C31 124.0(10) . . ?
C35 C36 C31 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B20 117.1(10) . . ?
C46 C41 B20 122.7(10) . . ?
F42 C42 C41 122.7(10) . . ?
F42 C42 C43 117.3(10) . . ?
C41 C42 C43 120.0 . . ?
F43 C43 C44 118.4(11) . . ?
F43 C43 C42 121.6(11) . . ?
C44 C43 C42 120.0 . . ?
F44 C44 C43 119.1(11) . . ?
F44 C44 C45 120.9(11) . . ?
C43 C44 C45 120.0 . . ?
F45 C45 C44 118.6(11) . . ?
F45 C45 C46 121.4(11) . . ?
C44 C45 C46 120.0 . . ?
F46 C46 C45 114.7(10) . . ?
F46 C46 C41 125.3(10) . . ?
C45 C46 C41 120.0 . . ?
Cl52 C51 Cl53 118(3) . . ?
Cl52 C51 H51A 107.8 . . ?
Cl53 C51 H51A 107.8 . . ?
Cl52 C51 H51B 107.8 . . ?
Cl53 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
Cl62 C61 Cl63 110.3(18) . . ?
Cl62 C61 H61A 109.6 . . ?
Cl63 C61 H61A 109.6 . . ?
Cl62 C61 H61B 109.6 . . ?
Cl63 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
H81A O81 H81B 118 . . ?

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
N13 Pt O1 Pt -34(6) . . . 7_657 ?
C14 Pt O1 Pt 88.2(7) . . . 7_657 ?
C15 Pt O1 Pt 178.3(8) . . . 7_657 ?
N1 Pt O1 Pt -91.4(6) . . . 7_657 ?
O1 Pt O1 Pt 0.0 7_657 . . 7_657 ?
O1 Pt N1 C2 -37.8(15) . . . . ?
N13 Pt N1 C2 147.0(15) . . . . ?
C14 Pt N1 C2 160(39) . . . . ?
C15 Pt N1 C2 56.5(16) . . . . ?
O1 Pt N1 C2 -116.4(15) 7_657 . . . ?
O1 Pt N1 C6 133.8(15) . . . . ?
N13 Pt N1 C6 -41.4(15) . . . . ?
C14 Pt N1 C6 -28(40) . . . . ?
C15 Pt N1 C6 -131.9(16) . . . . ?
O1 Pt N1 C6 55.3(15) 7_657 . . . ?
C6 N1 C2 C3 1(3) . . . . ?
Pt N1 C2 C3 172.5(14) . . . . ?
N1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C2 N1 C6 C5 0(3) . . . . ?
Pt N1 C6 C5 -171.6(15) . . . . ?
C2 N1 C6 N7 -178.1(17) . . . . ?
Pt N1 C6 N7 10(2) . . . . ?
C4 C5 C6 N1 0(3) . . . . ?
C4 C5 C6 N7 178.2(18) . . . . ?
N1 C6 N7 C8 44(3) . . . . ?
C5 C6 N7 C8 -134(2) . . . . ?
C6 N7 C8 C9 136(2) . . . . ?
C6 N7 C8 N13 -46(3) . . . . ?
N7 C8 C9 C10 -178.6(19) . . . . ?
N13 C8 C9 C10 3(3) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C9 C10 C11 C12 -3(3) . . . . ?
C10 C11 C12 N13 -1(4) . . . . ?
C11 C12 N13 C8 6(3) . . . . ?
C11 C12 N13 Pt -170.4(18) . . . . ?
C9 C8 N13 C12 -7(3) . . . . ?
N7 C8 N13 C12 174.5(18) . . . . ?
C9 C8 N13 Pt 169.5(13) . . . . ?
N7 C8 N13 Pt -8(2) . . . . ?
O1 Pt N13 C12 159(5) . . . . ?
C14 Pt N13 C12 36.0(18) . . . . ?
C15 Pt N13 C12 -54.0(18) . . . . ?
N1 Pt N13 C12 -144.3(17) . . . . ?
O1 Pt N13 C12 124.7(17) 7_657 . . . ?
O1 Pt N13 C8 -18(7) . . . . ?
C14 Pt N13 C8 -140.8(14) . . . . ?
C15 Pt N13 C8 129.2(15) . . . . ?
N1 Pt N13 C8 38.9(14) . . . . ?
O1 Pt N13 C8 -52.1(14) 7_657 . . . ?
O20 B20 C21 C22 -176.9(11) . . . . ?
C41 B20 C21 C22 64.8(15) . . . . ?
C31 B20 C21 C22 -60.1(14) . . . . ?
O20 B20 C21 C26 2.7(19) . . . . ?
C41 B20 C21 C26 -115.6(13) . . . . ?
C31 B20 C21 C26 119.5(11) . . . . ?
C26 C21 C22 F22 179.3(15) . . . . ?
B20 C21 C22 F22 -1.1(16) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
B20 C21 C22 C23 179.6(13) . . . . ?
F22 C22 C23 F23 1.7(16) . . . . ?
C21 C22 C23 F23 -178.9(16) . . . . ?
F22 C22 C23 C24 -179.4(14) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
F23 C23 C24 F24 0.4(16) . . . . ?
C22 C23 C24 F24 -178.6(15) . . . . ?
F23 C23 C24 C25 179.0(15) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
F24 C24 C25 F25 -2.5(16) . . . . ?
C23 C24 C25 F25 178.9(14) . . . . ?
F24 C24 C25 C26 178.6(15) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
F25 C25 C26 F26 -0.6(15) . . . . ?
C24 C25 C26 F26 178.2(13) . . . . ?
F25 C25 C26 C21 -178.8(14) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 F26 -178.1(15) . . . . ?
B20 C21 C26 F26 2.4(17) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
B20 C21 C26 C25 -179.6(14) . . . . ?
O20 B20 C31 C32 51.8(18) . . . . ?
C41 B20 C31 C32 167.3(11) . . . . ?
C21 B20 C31 C32 -68.3(13) . . . . ?
O20 B20 C31 C36 -127.4(13) . . . . ?
C41 B20 C31 C36 -11.8(19) . . . . ?
C21 B20 C31 C36 112.5(13) . . . . ?
C36 C31 C32 F32 178.4(14) . . . . ?
B20 C31 C32 F32 -0.8(15) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
B20 C31 C32 C33 -179.2(13) . . . . ?
F32 C32 C33 F33 -1.5(15) . . . . ?
C31 C32 C33 F33 177.0(14) . . . . ?
F32 C32 C33 C34 -178.5(13) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
F33 C33 C34 F34 2.3(15) . . . . ?
C32 C33 C34 F34 179.4(15) . . . . ?
F33 C33 C34 C35 -177.1(14) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
F34 C34 C35 F35 1.4(15) . . . . ?
C33 C34 C35 F35 -179.2(14) . . . . ?
F34 C34 C35 C36 -179.4(15) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
F35 C35 C36 F36 1.7(15) . . . . ?
C34 C35 C36 F36 -177.5(13) . . . . ?
F35 C35 C36 C31 179.2(15) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 F36 177.3(15) . . . . ?
B20 C31 C36 F36 -3.6(17) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
B20 C31 C36 C35 179.1(14) . . . . ?
O20 B20 C41 C42 62.8(15) . . . . ?
C21 B20 C41 C42 -173.7(10) . . . . ?
C31 B20 C41 C42 -55.4(16) . . . . ?
O20 B20 C41 C46 -112.4(13) . . . . ?
C21 B20 C41 C46 11.1(17) . . . . ?
C31 B20 C41 C46 129.5(12) . . . . ?
C46 C41 C42 F42 179.7(13) . . . . ?
B20 C41 C42 F42 4.5(14) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
B20 C41 C42 C43 -175.3(12) . . . . ?
F42 C42 C43 F43 0.1(14) . . . . ?
C41 C42 C43 F43 179.9(14) . . . . ?
F42 C42 C43 C44 -179.8(13) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
F43 C43 C44 F44 1.2(15) . . . . ?
C42 C43 C44 F44 -178.9(15) . . . . ?
F43 C43 C44 C45 -179.9(13) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
F44 C44 C45 F45 -1.9(15) . . . . ?
C43 C44 C45 F45 179.3(14) . . . . ?
F44 C44 C45 C46 178.8(15) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
F45 C45 C46 F46 -0.9(14) . . . . ?
C44 C45 C46 F46 178.4(12) . . . . ?
F45 C45 C46 C41 -179.3(14) . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 F46 -178.2(14) . . . . ?
B20 C41 C46 F46 -3.2(16) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
B20 C41 C46 C45 175.0(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N7 0.839(10) 2.37(11) 3.12(2) 149(19) 7_657
O1 H1A N1 0.839(10) 2.66(19) 3.13(2) 117(17) 7_657
N7 H7A O20 0.88 2.00 2.801(19) 150.6 2_756
O20 H20A F32 0.84 2.13 2.782(17) 134.0 .
O71 H71A O81 0.840 2.48 3.25(4) 152.9 .
O81 H81B O71 0.83 2.946 3.25(4) 104 .

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         5.054
_refine_diff_density_min         -2.734
_refine_diff_density_rms         0.286