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


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2012-01-22
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

#==============================================================================
#
# SUBMISSION DETAILS

_publ_contact_author_name        'Sanz Miguel, Pablo J.'
# Name of author for correspondence

_publ_contact_author_address     
;
Departamento de Quimica Inorganica
Universidad de Zaragoza
50009 Zaragoza, Spain
;
# Address of author for correspondence

_publ_contact_author_email       pablo.sanz@unizar.es
_publ_contact_author_fax         +34976761187
_publ_contact_author_phone       '+34976761000 (ext.3456)'

_publ_contact_letter             
;
Submission dated :2012-01-22

Please consider this CIF for submission to the Cambridge Crystallographic
Data Centre. I certify that all authors have seen and approved of this
submission, that all have made significant scientific contributions to the
work reported, and that all share responsibility and accountability for
the results.

This CIF is submitted as a personal communication

This CIF is submitted as part of a journal submission
<Insert Journal details here>

;

#==============================================================================
#
# TITLE AND AUTHOR LIST

_publ_section_title              
; ?
;
_publ_section_title_footnote     
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
#<--'Last name, first name'
'Francisca Alberti'
; ?
;
;
Departamento de Quimica Inorganica
Universidad de Zaragoza
50009 Zaragoza, Spain
;
'Timea Mihaly' '' ''
'Bernhard Lippert' '' ''
'Pablo Sanz Miguel' '' ''

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_1
_database_code_depnum_ccdc_archive 'CCDC 878399'

_audit_creation_date             2012-01-22T18:10:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         '3(C10 H29 N11 Pd Pt), 12(Cl O4), 28(H2 O)'
_chemical_formula_sum            'C30 H143 Cl12 N33 O76 Pd3 Pt3'
_chemical_formula_weight         3512.64

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

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R-3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   46.8185(15)
_cell_length_b                   46.8185(15)
_cell_length_c                   9.4253(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17892.0(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10447
_cell_measurement_theta_min      2.214
_cell_measurement_theta_max      29.2038

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

_exptl_crystal_description       prisms
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10428
_exptl_special_details           
;
?
;

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

_exptl_absorpt_coefficient_mu    4.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  0.771

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.1694
_diffrn_reflns_number            47225
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_reflns_number_total             9662
_reflns_number_gt                4884
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9662
_refine_ls_number_parameters     473
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.054
_refine_ls_wR_factor_ref         0.128
_refine_ls_wR_factor_gt          0.119
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.61
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.204

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Pd Pd -0.9988 1.0072 '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'

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
Pt7 Pt 0.268669(9) 0.259585(9) -0.03248(4) 0.02362(11) Uani 1 1 d . . .
Pd1 Pd 0.240879(19) 0.120443(18) 0.20050(8) 0.0315(2) Uani 1 1 d . . .
N71 N 0.2264(2) 0.2364(2) -0.1502(9) 0.056(3) Uani 1 1 d . . .
H711 H 0.2263 0.2507 -0.2153 0.067 Uiso 1 1 calc R . .
H712 H 0.2086 0.2293 -0.0921 0.067 Uiso 1 1 calc R . .
H713 H 0.2254 0.2188 -0.1957 0.067 Uiso 1 1 calc R . .
N72 N 0.2526(2) 0.28709(19) 0.0729(7) 0.033(2) Uani 1 1 d . . .
H721 H 0.2485 0.2805 0.1651 0.04 Uiso 1 1 calc R . .
H722 H 0.2338 0.2843 0.0315 0.04 Uiso 1 1 calc R . .
H723 H 0.2684 0.3088 0.0691 0.04 Uiso 1 1 calc R . .
N73 N 0.31180(19) 0.28295(18) 0.0835(7) 0.0304(19) Uani 1 1 d . . .
H731 H 0.3227 0.2714 0.0761 0.037 Uiso 1 1 calc R . .
H732 H 0.307 0.284 0.1762 0.037 Uiso 1 1 calc R . .
H733 H 0.3248 0.3037 0.0494 0.037 Uiso 1 1 calc R . .
N11 N 0.1982(2) 0.0872(2) 0.1105(10) 0.056(3) Uani 1 1 d . . .
H111 H 0.1859 0.0969 0.0878 0.067 Uiso 1 1 calc R . .
H112 H 0.2023 0.0792 0.0285 0.067 Uiso 1 1 calc R . .
C12 C 0.1798(3) 0.0597(3) 0.2131(14) 0.083(5) Uani 1 1 d . . .
H121 H 0.1558 0.0491 0.1951 0.1 Uiso 1 1 calc R . .
H122 H 0.1865 0.0429 0.2022 0.1 Uiso 1 1 calc R . .
C13 C 0.1871(4) 0.0731(4) 0.3526(19) 0.103(6) Uani 1 1 d . . .
H131 H 0.1769 0.055 0.423 0.123 Uiso 1 1 calc R . .
H132 H 0.1779 0.0878 0.3667 0.123 Uiso 1 1 calc R . .
N14 N 0.2238(2) 0.0921(2) 0.3738(9) 0.049(3) Uani 1 1 d . . .
H14 H 0.2313 0.077 0.3705 0.059 Uiso 1 1 calc R . .
C15 C 0.2394(4) 0.1137(3) 0.4999(12) 0.070(4) Uani 1 1 d . . .
H151 H 0.2295 0.1278 0.517 0.084 Uiso 1 1 calc R . .
H152 H 0.2362 0.1002 0.5856 0.084 Uiso 1 1 calc R . .
C16 C 0.2734(3) 0.1334(3) 0.4688(10) 0.054(3) Uani 1 1 d . . .
H161 H 0.2836 0.1194 0.4664 0.065 Uiso 1 1 calc R . .
H162 H 0.2843 0.1501 0.5443 0.065 Uiso 1 1 calc R . .
N17 N 0.2782(2) 0.1500(2) 0.3307(7) 0.038(2) Uani 1 1 d . . .
H171 H 0.298 0.1544 0.2918 0.046 Uiso 1 1 calc R . .
H172 H 0.2785 0.1697 0.3429 0.046 Uiso 1 1 calc R . .
N1 N 0.26066(17) 0.15075(17) 0.0292(7) 0.0247(17) Uani 1 1 d . . .
C2 C 0.2781(2) 0.1442(2) -0.0643(9) 0.030(2) Uani 1 1 d . . .
H2 H 0.2769 0.1234 -0.0552 0.035 Uiso 1 1 calc R . .
N3 N 0.29741(19) 0.16396(18) -0.1705(7) 0.0261(18) Uani 1 1 d . . .
C4 C 0.2963(2) 0.1915(2) -0.1765(8) 0.024(2) Uani 1 1 d . . .
C5 C 0.2791(2) 0.2009(2) -0.0876(8) 0.021(2) Uani 1 1 d . . .
C6 C 0.2600(2) 0.1797(2) 0.0215(9) 0.026(2) Uani 1 1 d . . .
N6 N 0.24234(19) 0.18588(19) 0.1137(7) 0.0313(19) Uani 1 1 d . . .
H61 H 0.231 0.1714 0.1801 0.038 Uiso 1 1 calc R . .
H62 H 0.242 0.2045 0.1085 0.038 Uiso 1 1 calc R . .
N7 N 0.28478(17) 0.23185(17) -0.1305(7) 0.0201(16) Uani 1 1 d . . .
C8 C 0.3053(2) 0.2409(2) -0.2358(10) 0.030(2) Uani 1 1 d . . .
H8 H 0.3135 0.2612 -0.285 0.036 Uiso 1 1 calc R . .
N9 N 0.31359(18) 0.21767(18) -0.2671(7) 0.0252(18) Uani 1 1 d . . .
C9 C 0.3370(2) 0.2204(2) -0.3774(9) 0.031(2) Uani 1 1 d . . .
H91 H 0.3271 0.2185 -0.4712 0.047 Uiso 1 1 calc R . .
H92 H 0.3421 0.2027 -0.3653 0.047 Uiso 1 1 calc R . .
H93 H 0.3572 0.2418 -0.3695 0.047 Uiso 1 1 calc R . .
Cl1 Cl 0.31616(6) 0.10067(5) 0.1844(2) 0.0257(5) Uani 1 1 d . . .
O11 O 0.31307(16) 0.08386(16) 0.3152(6) 0.0358(17) Uani 1 1 d . . .
O12 O 0.33868(17) 0.09707(17) 0.0952(6) 0.0409(18) Uani 1 1 d . . .
O13 O 0.28514(16) 0.08636(16) 0.1159(6) 0.0371(17) Uani 1 1 d . . .
O14 O 0.32872(16) 0.13486(15) 0.2104(7) 0.0383(17) Uani 1 1 d . . .
Cl2 Cl 0.28840(6) 0.29050(6) 0.4672(2) 0.0325(6) Uani 1 1 d . . .
O21 O 0.27628(18) 0.27987(19) 0.6047(7) 0.052(2) Uani 1 1 d . . .
O22 O 0.3036(2) 0.2737(2) 0.4157(9) 0.073(3) Uani 1 1 d . . .
O23 O 0.3126(2) 0.3252(2) 0.4777(10) 0.080(3) Uani 1 1 d . . .
O24 O 0.2628(3) 0.2883(3) 0.3817(8) 0.091(3) Uani 1 1 d . . .
Cl3 Cl 0.17599(8) 0.21771(8) 0.1980(4) 0.0635(9) Uani 1 1 d . . .
O31 O 0.1835(3) 0.2507(3) 0.2258(13) 0.116(4) Uani 1 1 d . . .
O32 O 0.2057(3) 0.2180(3) 0.2303(18) 0.174(7) Uani 1 1 d . . .
O33 O 0.1518(4) 0.1973(3) 0.2888(19) 0.245(11) Uani 1 1 d . . .
O34 O 0.1708(3) 0.2096(4) 0.0574(13) 0.207(9) Uani 1 1 d . . .
Cl4 Cl 0.04371(17) 0.19085(15) 0.2543(7) 0.186(4) Uani 1 1 d D . .
O41 O 0.0742(3) 0.1941(4) 0.1924(14) 0.206(8) Uani 1 1 d D . .
O42 O 0.0190(3) 0.1814(3) 0.1452(11) 0.163(6) Uani 1 1 d D . .
O43 O 0.0511(4) 0.2227(3) 0.3152(17) 0.300(12) Uani 1 1 d DU . .
O44 O 0.0320(4) 0.1656(3) 0.3643(14) 0.251(9) Uani 1 1 d DU . .
O1W O 0.2652(2) 0.19963(18) 0.4551(7) 0.058(2) Uani 1 1 d . . .
O2W O 0.2389(3) 0.0408(3) 0.4271(9) 0.096(3) Uani 1 1 d . . .
O3W O 0.1895(4) 0.1432(4) 0.3094(17) 0.192(6) Uani 1 1 d U . .
O4W O 0.1577(6) 0.1214(6) 0.088(2) 0.272(9) Uani 1 1 d . . .
O5W O 0.1046(4) 0.0633(6) 0.472(3) 0.298(13) Uani 1 1 d . . .
O6W O 0.0850(5) 0.1362(4) 0.285(2) 0.244(9) Uani 1 1 d . . .
O7W O 0.1298(7) 0.1214(6) 0.335(3) 0.311(12) Uani 1 1 d U . .
O8W O 0.0452(8) 0.1067(5) 0.052(3) 0.352(17) Uani 1 1 d . . .
O9W O 0.0727(10) 0.0129(10) 0.149(4) 0.49(2) Uani 1 1 d U . .
O10W O 0 0 0 0.272(9) Uani 1 6 d SU . .
O11W O 0 0 0.5 0.272(9) Uani 1 6 d SU . .

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
Pt7 0.0307(2) 0.0264(2) 0.02220(17) -0.00031(16) -0.00038(17) 0.0206(2)
Pd1 0.0377(5) 0.0226(4) 0.0344(4) 0.0079(3) 0.0141(4) 0.0153(4)
N71 0.048(6) 0.097(8) 0.051(5) -0.036(5) -0.013(5) 0.058(6)
N72 0.049(5) 0.048(5) 0.027(4) -0.004(4) 0.000(4) 0.043(5)
N73 0.041(5) 0.030(5) 0.033(4) -0.006(4) -0.013(4) 0.027(4)
N11 0.042(6) 0.051(6) 0.068(6) 0.003(5) 0.002(5) 0.018(5)
C12 0.062(10) 0.050(9) 0.078(10) 0.005(8) 0.038(8) -0.017(7)
C13 0.083(13) 0.094(13) 0.128(15) 0.063(12) 0.056(11) 0.042(11)
N14 0.064(7) 0.036(6) 0.049(6) 0.019(5) 0.038(5) 0.027(5)
C15 0.111(13) 0.056(9) 0.051(8) 0.024(7) 0.031(8) 0.048(9)
C16 0.096(11) 0.061(8) 0.026(6) 0.011(5) 0.013(6) 0.053(8)
N17 0.046(6) 0.039(5) 0.034(5) 0.001(4) 0.001(4) 0.024(5)
N1 0.025(4) 0.019(4) 0.026(4) -0.002(3) 0.000(3) 0.009(4)
C2 0.049(7) 0.020(5) 0.024(5) -0.005(4) 0.003(5) 0.021(5)
N3 0.036(5) 0.023(4) 0.026(4) -0.002(3) -0.001(4) 0.019(4)
C4 0.030(6) 0.022(5) 0.019(5) 0.007(4) 0.004(4) 0.012(4)
C5 0.024(5) 0.019(5) 0.022(5) -0.002(4) 0.001(4) 0.011(4)
C6 0.028(5) 0.020(5) 0.030(5) 0.000(4) 0.003(4) 0.013(4)
N6 0.045(5) 0.033(5) 0.026(4) 0.009(4) 0.010(4) 0.027(4)
N7 0.028(4) 0.018(4) 0.014(4) -0.002(3) 0.001(3) 0.011(4)
C8 0.033(6) 0.021(5) 0.039(6) -0.006(4) 0.003(5) 0.017(5)
N9 0.034(5) 0.025(4) 0.020(4) 0.005(3) 0.005(3) 0.018(4)
C9 0.040(6) 0.038(6) 0.025(5) 0.012(4) 0.022(4) 0.026(5)
Cl1 0.0305(13) 0.0209(12) 0.0308(12) 0.0015(10) 0.0013(10) 0.0167(11)
O11 0.036(4) 0.037(4) 0.037(4) 0.009(3) 0.006(3) 0.021(4)
O12 0.056(5) 0.046(5) 0.037(4) 0.000(3) 0.015(3) 0.038(4)
O13 0.038(4) 0.037(4) 0.045(4) -0.006(3) -0.016(3) 0.025(4)
O14 0.042(4) 0.018(4) 0.060(4) -0.003(3) -0.002(4) 0.019(3)
Cl2 0.0330(14) 0.0365(15) 0.0309(13) 0.0085(11) 0.0027(11) 0.0197(13)
O21 0.049(5) 0.067(6) 0.045(4) 0.014(4) 0.017(4) 0.033(5)
O22 0.094(7) 0.057(6) 0.092(6) 0.001(5) 0.048(5) 0.055(5)
O23 0.053(6) 0.041(5) 0.149(8) 0.019(5) 0.039(6) 0.025(5)
O24 0.115(8) 0.127(9) 0.055(5) -0.022(6) -0.043(5) 0.078(7)
Cl3 0.055(2) 0.055(2) 0.074(2) -0.0057(17) 0.0237(18) 0.0223(18)
O31 0.099(9) 0.068(7) 0.186(11) 0.003(7) 0.048(8) 0.046(7)
O32 0.128(12) 0.136(12) 0.309(19) 0.091(12) 0.066(12) 0.103(10)
O33 0.219(16) 0.064(8) 0.34(2) -0.044(11) 0.232(16) -0.014(9)
O34 0.138(12) 0.31(2) 0.096(9) -0.111(11) 0.020(9) 0.053(13)
Cl4 0.163(6) 0.111(5) 0.231(7) 0.032(5) -0.126(6) 0.028(4)
O41 0.23(2) 0.23(2) 0.247(19) 0.047(15) 0.019(16) 0.180(19)
O42 0.137(12) 0.209(16) 0.137(11) -0.003(11) -0.027(10) 0.082(12)
O43 0.305(15) 0.277(14) 0.325(15) 0.016(9) -0.028(9) 0.150(10)
O44 0.279(12) 0.233(12) 0.252(12) 0.059(9) -0.029(9) 0.137(9)
O1W 0.100(7) 0.049(5) 0.043(4) 0.003(4) 0.010(4) 0.050(5)
O2W 0.147(10) 0.122(9) 0.072(6) 0.010(6) -0.006(6) 0.107(8)
O3W 0.188(10) 0.194(10) 0.230(10) 0.031(8) 0.048(8) 0.122(8)
O4W 0.270(10) 0.266(10) 0.288(10) 0.007(7) -0.003(7) 0.141(7)
O5W 0.135(15) 0.35(3) 0.39(3) 0.19(2) 0.113(17) 0.105(18)
O6W 0.210(19) 0.100(12) 0.34(2) 0.031(14) -0.044(17) 0.017(12)
O7W 0.316(14) 0.303(14) 0.316(14) 0.019(9) -0.015(9) 0.157(10)
O8W 0.51(4) 0.167(19) 0.38(3) -0.06(2) -0.23(3) 0.17(2)
O9W 0.48(2) 0.48(2) 0.49(2) -0.002(10) 0.016(10) 0.239(14)
O10W 0.270(10) 0.266(10) 0.288(10) 0.007(7) -0.003(7) 0.141(7)
O11W 0.270(10) 0.266(10) 0.288(10) 0.007(7) -0.003(7) 0.141(7)

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

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt7 N7 2.022(7) . ?
Pt7 N72 2.044(6) . ?
Pt7 N71 2.044(8) . ?
Pt7 N73 2.064(7) . ?
Pd1 N14 2.003(8) . ?
Pd1 N11 2.007(9) . ?
Pd1 N17 2.014(8) . ?
Pd1 N1 2.041(7) . ?
N71 H711 0.91 . ?
N71 H712 0.91 . ?
N71 H713 0.91 . ?
N72 H721 0.91 . ?
N72 H722 0.91 . ?
N72 H723 0.91 . ?
N73 H731 0.91 . ?
N73 H732 0.91 . ?
N73 H733 0.91 . ?
N11 C12 1.491(14) . ?
N11 H111 0.92 . ?
N11 H112 0.92 . ?
C12 C13 1.422(19) . ?
C12 H121 0.99 . ?
C12 H122 0.99 . ?
C13 N14 1.501(17) . ?
C13 H131 0.99 . ?
C13 H132 0.99 . ?
N14 C15 1.494(14) . ?
N14 H14 0.93 . ?
C15 C16 1.414(16) . ?
C15 H151 0.99 . ?
C15 H152 0.99 . ?
C16 N17 1.475(11) . ?
C16 H161 0.99 . ?
C16 H162 0.99 . ?
N17 H171 0.92 . ?
N17 H172 0.92 . ?
N1 C2 1.338(10) . ?
N1 C6 1.375(11) . ?
C2 N3 1.355(11) . ?
C2 H2 0.95 . ?
N3 C4 1.320(10) . ?
C4 N9 1.375(10) . ?
C4 C5 1.377(11) . ?
C5 N7 1.395(10) . ?
C5 C6 1.398(11) . ?
C6 N6 1.326(10) . ?
N6 H61 0.88 . ?
N6 H62 0.88 . ?
N7 C8 1.296(10) . ?
C8 N9 1.358(11) . ?
C8 H8 0.95 . ?
N9 C9 1.468(10) . ?
C9 H91 0.98 . ?
C9 H92 0.98 . ?
C9 H93 0.98 . ?
Cl1 O13 1.415(6) . ?
Cl1 O12 1.423(6) . ?
Cl1 O14 1.424(6) . ?
Cl1 O11 1.430(6) . ?
Cl2 O22 1.386(7) . ?
Cl2 O21 1.402(7) . ?
Cl2 O24 1.403(8) . ?
Cl2 O23 1.448(8) . ?
Cl3 O33 1.359(11) . ?
Cl3 O34 1.366(11) . ?
Cl3 O32 1.415(13) . ?
Cl3 O31 1.424(10) . ?
Cl4 O42 1.442(7) . ?
Cl4 O44 1.458(8) . ?
Cl4 O43 1.470(8) . ?
Cl4 O41 1.477(8) . ?

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
N7 Pt7 N72 178.1(3) . . ?
N7 Pt7 N71 89.0(3) . . ?
N72 Pt7 N71 92.1(3) . . ?
N7 Pt7 N73 90.1(3) . . ?
N72 Pt7 N73 88.8(3) . . ?
N71 Pt7 N73 179.0(3) . . ?
N14 Pd1 N11 85.2(4) . . ?
N14 Pd1 N17 83.2(4) . . ?
N11 Pd1 N17 167.4(3) . . ?
N14 Pd1 N1 177.0(4) . . ?
N11 Pd1 N1 97.8(3) . . ?
N17 Pd1 N1 93.9(3) . . ?
Pt7 N71 H711 109.5 . . ?
Pt7 N71 H712 109.5 . . ?
H711 N71 H712 109.5 . . ?
Pt7 N71 H713 109.5 . . ?
H711 N71 H713 109.5 . . ?
H712 N71 H713 109.5 . . ?
Pt7 N72 H721 109.5 . . ?
Pt7 N72 H722 109.5 . . ?
H721 N72 H722 109.5 . . ?
Pt7 N72 H723 109.5 . . ?
H721 N72 H723 109.5 . . ?
H722 N72 H723 109.5 . . ?
Pt7 N73 H731 109.5 . . ?
Pt7 N73 H732 109.5 . . ?
H731 N73 H732 109.5 . . ?
Pt7 N73 H733 109.5 . . ?
H731 N73 H733 109.5 . . ?
H732 N73 H733 109.5 . . ?
C12 N11 Pd1 108.5(7) . . ?
C12 N11 H111 110 . . ?
Pd1 N11 H111 110 . . ?
C12 N11 H112 110 . . ?
Pd1 N11 H112 110 . . ?
H111 N11 H112 108.4 . . ?
C13 C12 N11 108.2(11) . . ?
C13 C12 H121 110.1 . . ?
N11 C12 H121 110.1 . . ?
C13 C12 H122 110.1 . . ?
N11 C12 H122 110.1 . . ?
H121 C12 H122 108.4 . . ?
C12 C13 N14 109.7(12) . . ?
C12 C13 H131 109.7 . . ?
N14 C13 H131 109.7 . . ?
C12 C13 H132 109.7 . . ?
N14 C13 H132 109.7 . . ?
H131 C13 H132 108.2 . . ?
C15 N14 C13 122.3(11) . . ?
C15 N14 Pd1 107.5(7) . . ?
C13 N14 Pd1 104.1(8) . . ?
C15 N14 H14 107.4 . . ?
C13 N14 H14 107.4 . . ?
Pd1 N14 H14 107.4 . . ?
C16 C15 N14 106.7(10) . . ?
C16 C15 H151 110.4 . . ?
N14 C15 H151 110.4 . . ?
C16 C15 H152 110.4 . . ?
N14 C15 H152 110.4 . . ?
H151 C15 H152 108.6 . . ?
C15 C16 N17 110.6(10) . . ?
C15 C16 H161 109.5 . . ?
N17 C16 H161 109.5 . . ?
C15 C16 H162 109.5 . . ?
N17 C16 H162 109.5 . . ?
H161 C16 H162 108.1 . . ?
C16 N17 Pd1 108.8(7) . . ?
C16 N17 H171 109.9 . . ?
Pd1 N17 H171 109.9 . . ?
C16 N17 H172 109.9 . . ?
Pd1 N17 H172 109.9 . . ?
H171 N17 H172 108.3 . . ?
C2 N1 C6 120.6(8) . . ?
C2 N1 Pd1 118.6(6) . . ?
C6 N1 Pd1 120.1(6) . . ?
N1 C2 N3 127.2(8) . . ?
N1 C2 H2 116.4 . . ?
N3 C2 H2 116.4 . . ?
C4 N3 C2 111.1(7) . . ?
N3 C4 N9 127.1(8) . . ?
N3 C4 C5 127.0(8) . . ?
N9 C4 C5 105.8(8) . . ?
C4 C5 N7 108.4(7) . . ?
C4 C5 C6 119.3(8) . . ?
N7 C5 C6 132.3(8) . . ?
N6 C6 N1 120.2(8) . . ?
N6 C6 C5 125.1(8) . . ?
N1 C6 C5 114.7(8) . . ?
C6 N6 H61 120 . . ?
C6 N6 H62 120 . . ?
H61 N6 H62 120 . . ?
C8 N7 C5 106.7(7) . . ?
C8 N7 Pt7 126.4(6) . . ?
C5 N7 Pt7 126.5(5) . . ?
N7 C8 N9 111.5(8) . . ?
N7 C8 H8 124.2 . . ?
N9 C8 H8 124.2 . . ?
C8 N9 C4 107.4(7) . . ?
C8 N9 C9 125.8(8) . . ?
C4 N9 C9 126.8(7) . . ?
N9 C9 H91 109.5 . . ?
N9 C9 H92 109.5 . . ?
H91 C9 H92 109.5 . . ?
N9 C9 H93 109.5 . . ?
H91 C9 H93 109.5 . . ?
H92 C9 H93 109.5 . . ?
O13 Cl1 O12 108.7(4) . . ?
O13 Cl1 O14 111.1(4) . . ?
O12 Cl1 O14 108.7(4) . . ?
O13 Cl1 O11 109.6(4) . . ?
O12 Cl1 O11 108.7(4) . . ?
O14 Cl1 O11 110.0(4) . . ?
O22 Cl2 O21 110.8(5) . . ?
O22 Cl2 O24 114.7(6) . . ?
O21 Cl2 O24 109.0(5) . . ?
O22 Cl2 O23 108.9(5) . . ?
O21 Cl2 O23 106.7(5) . . ?
O24 Cl2 O23 106.4(6) . . ?
O33 Cl3 O34 116.4(10) . . ?
O33 Cl3 O32 109.8(11) . . ?
O34 Cl3 O32 104.4(10) . . ?
O33 Cl3 O31 108.4(7) . . ?
O34 Cl3 O31 113.2(10) . . ?
O32 Cl3 O31 103.8(8) . . ?
O42 Cl4 O44 109.9(7) . . ?
O42 Cl4 O43 109.5(7) . . ?
O44 Cl4 O43 110.4(7) . . ?
O42 Cl4 O41 109.7(7) . . ?
O44 Cl4 O41 108.4(7) . . ?
O43 Cl4 O41 108.9(7) . . ?

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
N14 Pd1 N11 C12 -4.8(9) . . . . ?
N17 Pd1 N11 C12 -27(2) . . . . ?
N1 Pd1 N11 C12 174.7(8) . . . . ?
Pd1 N11 C12 C13 32.6(15) . . . . ?
N11 C12 C13 N14 -53.9(16) . . . . ?
C12 C13 N14 C15 169.3(11) . . . . ?
C12 C13 N14 Pd1 47.6(13) . . . . ?
N11 Pd1 N14 C15 -153.0(8) . . . . ?
N17 Pd1 N14 C15 22.1(8) . . . . ?
N11 Pd1 N14 C13 -21.9(9) . . . . ?
N17 Pd1 N14 C13 153.2(9) . . . . ?
C13 N14 C15 C16 -166.2(11) . . . . ?
Pd1 N14 C15 C16 -46.1(11) . . . . ?
N14 C15 C16 N17 52.2(12) . . . . ?
C15 C16 N17 Pd1 -33.1(11) . . . . ?
N14 Pd1 N17 C16 4.8(7) . . . . ?
N11 Pd1 N17 C16 28(2) . . . . ?
N1 Pd1 N17 C16 -174.5(7) . . . . ?
N11 Pd1 N1 C2 -87.7(7) . . . . ?
N17 Pd1 N1 C2 97.0(7) . . . . ?
N11 Pd1 N1 C6 101.5(7) . . . . ?
N17 Pd1 N1 C6 -73.7(7) . . . . ?
C6 N1 C2 N3 2.2(14) . . . . ?
Pd1 N1 C2 N3 -168.5(7) . . . . ?
N1 C2 N3 C4 -2.4(13) . . . . ?
C2 N3 C4 N9 177.4(8) . . . . ?
C2 N3 C4 C5 1.8(13) . . . . ?
N3 C4 C5 N7 179.6(8) . . . . ?
N9 C4 C5 N7 3.2(10) . . . . ?
N3 C4 C5 C6 -0.9(14) . . . . ?
N9 C4 C5 C6 -177.3(8) . . . . ?
C2 N1 C6 N6 179.3(8) . . . . ?
Pd1 N1 C6 N6 -10.1(11) . . . . ?
C2 N1 C6 C5 -1.0(12) . . . . ?
Pd1 N1 C6 C5 169.6(6) . . . . ?
C4 C5 C6 N6 -179.9(9) . . . . ?
N7 C5 C6 N6 -0.6(16) . . . . ?
C4 C5 C6 N1 0.4(12) . . . . ?
N7 C5 C6 N1 179.7(8) . . . . ?
C4 C5 N7 C8 -2.3(10) . . . . ?
C6 C5 N7 C8 178.3(9) . . . . ?
C4 C5 N7 Pt7 -175.5(6) . . . . ?
C6 C5 N7 Pt7 5.1(14) . . . . ?
N71 Pt7 N7 C8 99.3(8) . . . . ?
N73 Pt7 N7 C8 -80.2(7) . . . . ?
N71 Pt7 N7 C5 -88.8(7) . . . . ?
N73 Pt7 N7 C5 91.7(7) . . . . ?
C5 N7 C8 N9 0.4(10) . . . . ?
Pt7 N7 C8 N9 173.6(6) . . . . ?
N7 C8 N9 C4 1.7(10) . . . . ?
N7 C8 N9 C9 -178.1(8) . . . . ?
N3 C4 N9 C8 -179.3(9) . . . . ?
C5 C4 N9 C8 -3.0(10) . . . . ?
N3 C4 N9 C9 0.5(15) . . . . ?
C5 C4 N9 C9 176.8(8) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF