Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'P. Raithby'
'Nazia Chawdhury'
'Dipen Debnath'
'Masashi Kijima'
'Gabriele Kociok-Kohn'
'Li-ling Ooi.'
'Md Abdul Qaium'
'Ramkrishna Saha'
'Nasim Sultana'
'Muhammad Younus'

_publ_contact_author_name        'Prof P Raithby'
_publ_contact_author_address     
;
Department of Chemistry
University of Bath
Claverton Down
Bath
BA2 7AY
UNITED KINGDOM
;

_publ_contact_author_email       CHSPRR@BATH.AC.UK

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
A New Series of Luminescent Phosphine Stabilised
Platinum Ethynyl Complexes
;
_publ_requested_category         FM

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2004-01-31 at 16:18:00
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.2
# Request file : c:\wingx\files\archive.dat
# CIF files read : shelxl h03prr51

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 269323'

_audit_creation_date             2004-01-31T16:18:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
Structure 1 h03prr50
;
_chemical_formula_sum            'C42 H32 N2 O4 P2 Pt'
_chemical_formula_weight         885.73

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

_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                   8.47300(10)
_cell_length_b                   14.0020(2)
_cell_length_c                   30.4920(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.1670(10)
_cell_angle_gamma                90
_cell_volume                     3616.79(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    134463
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.03

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

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_special_details           
;
?
;

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

_exptl_absorpt_coefficient_mu    4.014
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  0.834

#----------------------------------------------------------------------------#
# 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  'Bruker Nonius Kappa CCD Diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.1457
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_number            49363
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_reflns_number_total             6288
_reflns_number_gt                4868
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker Nonius software'
_computing_cell_refinement       'Bruker Nonius software'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_structure_solution    'DIRDIF-99 (Buerkins, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# 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^)+(0.0939P)^2^+0.9079P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6288
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         1.275
_refine_diff_density_min         -2.472
_refine_diff_density_rms         0.403

#----------------------------------------------------------------------------#
# 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'
P P 0.1023 0.0942 '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
C1 C 0.3398(9) 0.1500(5) -0.1250(3) 0.0244(18) Uani 1 1 d . . .
C2 C 0.4163(10) 0.1682(6) -0.0927(3) 0.0293(19) Uani 1 1 d . . .
C3 C 0.4861(10) 0.2003(6) -0.0521(3) 0.033(2) Uani 1 1 d . . .
C4 C 0.5313(11) 0.1362(6) -0.0195(3) 0.039(2) Uani 1 1 d . . .
H4 H 0.5225 0.0695 -0.0248 0.047 Uiso 1 1 calc R . .
C5 C 0.5889(12) 0.1685(8) 0.0204(3) 0.042(2) Uani 1 1 d . . .
H5 H 0.6177 0.1241 0.0427 0.05 Uiso 1 1 calc R . .
C6 C 0.6050(12) 0.2660(8) 0.0280(3) 0.045(3) Uani 1 1 d . . .
C7 C 0.5658(14) 0.3334(8) -0.0044(4) 0.051(3) Uani 1 1 d . . .
H7 H 0.5793 0.3998 0.0007 0.061 Uiso 1 1 calc R . .
C8 C 0.5061(13) 0.2996(7) -0.0445(3) 0.048(3) Uani 1 1 d . . .
H8 H 0.4785 0.3437 -0.0671 0.058 Uiso 1 1 calc R . .
C9 C 0.3437(10) 0.1182(6) -0.2231(3) 0.0257(19) Uani 1 1 d . . .
C10 C 0.4118(9) 0.1087(6) -0.2565(3) 0.0258(18) Uani 1 1 d . . .
C11 C 0.4923(10) 0.0959(6) -0.2970(3) 0.0304(19) Uani 1 1 d . . .
C12 C 0.4732(10) 0.1655(7) -0.3300(3) 0.036(2) Uani 1 1 d . . .
H12 H 0.4041 0.2182 -0.3261 0.043 Uiso 1 1 calc R . .
C13 C 0.5576(11) 0.1557(7) -0.3682(3) 0.041(2) Uani 1 1 d . . .
H13 H 0.5454 0.2018 -0.3909 0.049 Uiso 1 1 calc R . .
C14 C 0.6581(11) 0.0803(8) -0.3736(3) 0.041(2) Uani 1 1 d . . .
C15 C 0.6726(11) 0.0073(7) -0.3422(3) 0.039(2) Uani 1 1 d . . .
H15 H 0.7364 -0.0471 -0.3475 0.047 Uiso 1 1 calc R . .
C16 C 0.5914(10) 0.0165(7) -0.3033(3) 0.033(2) Uani 1 1 d . . .
H16 H 0.6027 -0.0306 -0.281 0.04 Uiso 1 1 calc R . .
C17 C -0.1944(10) 0.1920(6) -0.1630(3) 0.0300(19) Uani 1 1 d . . .
H17A H -0.2915 0.1829 -0.146 0.036 Uiso 1 1 calc R . .
H17B H -0.1884 0.26 -0.1718 0.036 Uiso 1 1 calc R . .
C18 C -0.1995(9) 0.1287(6) -0.2036(3) 0.0270(19) Uani 1 1 d . . .
H18A H -0.2816 0.1521 -0.2246 0.032 Uiso 1 1 calc R . .
H18B H -0.2265 0.0624 -0.1952 0.032 Uiso 1 1 calc R . .
C19 C 0.0071(10) 0.2561(6) -0.0903(3) 0.0297(19) Uani 1 1 d . . .
C20 C -0.0364(12) 0.2520(7) -0.0471(3) 0.042(2) Uani 1 1 d . . .
H20 H -0.0923 0.198 -0.0367 0.05 Uiso 1 1 calc R . .
C21 C 0.0013(13) 0.3271(9) -0.0183(3) 0.056(3) Uani 1 1 d . . .
H21 H -0.0252 0.3222 0.0117 0.068 Uiso 1 1 calc R . .
C22 C 0.0756(12) 0.4072(8) -0.0329(3) 0.051(3) Uani 1 1 d . . .
H22 H 0.1008 0.4578 -0.0132 0.061 Uiso 1 1 calc R . .
C23 C 0.1134(12) 0.4139(7) -0.0762(4) 0.049(3) Uani 1 1 d . . .
H23 H 0.1622 0.4702 -0.0868 0.059 Uiso 1 1 calc R . .
C24 C 0.0811(12) 0.3390(7) -0.1048(3) 0.043(2) Uani 1 1 d . . .
H24 H 0.1098 0.3443 -0.1347 0.051 Uiso 1 1 calc R . .
C25 C -0.0777(10) 0.0545(6) -0.0981(3) 0.032(2) Uani 1 1 d . . .
C26 C -0.2288(12) 0.0230(7) -0.0967(3) 0.044(2) Uani 1 1 d . . .
H26 H -0.3102 0.0576 -0.1115 0.053 Uiso 1 1 calc R . .
C27 C -0.2647(14) -0.0582(8) -0.0740(3) 0.056(3) Uani 1 1 d . . .
H27 H -0.371 -0.0797 -0.0735 0.067 Uiso 1 1 calc R . .
C28 C -0.1519(16) -0.1082(9) -0.0523(4) 0.066(4) Uani 1 1 d . . .
H28 H -0.1779 -0.1648 -0.0369 0.079 Uiso 1 1 calc R . .
C29 C -0.0018(18) -0.0769(12) -0.0529(6) 0.131(8) Uani 1 1 d . . .
H29 H 0.0781 -0.1111 -0.0372 0.157 Uiso 1 1 calc R . .
C30 C 0.0383(14) 0.0054(11) -0.0763(5) 0.100(6) Uani 1 1 d . . .
H30 H 0.1448 0.0265 -0.077 0.12 Uiso 1 1 calc R . .
C31 C -0.0058(11) 0.2357(6) -0.2652(3) 0.031(2) Uani 1 1 d . . .
C32 C 0.1150(10) 0.2994(6) -0.2630(3) 0.033(2) Uani 1 1 d . . .
H32 H 0.1986 0.2905 -0.2421 0.039 Uiso 1 1 calc R . .
C33 C 0.1166(13) 0.3771(6) -0.2910(3) 0.042(2) Uani 1 1 d . . .
H33 H 0.2016 0.4213 -0.2895 0.05 Uiso 1 1 calc R . .
C34 C -0.0049(12) 0.3904(7) -0.3210(3) 0.042(2) Uani 1 1 d . . .
H34 H -0.0034 0.4436 -0.3403 0.05 Uiso 1 1 calc R . .
C35 C -0.1276(12) 0.3271(8) -0.3231(3) 0.042(2) Uani 1 1 d . . .
H35 H -0.2125 0.3366 -0.3434 0.05 Uiso 1 1 calc R . .
C36 C -0.1275(11) 0.2488(6) -0.2952(3) 0.034(2) Uani 1 1 d . . .
H36 H -0.2117 0.204 -0.2968 0.041 Uiso 1 1 calc R . .
C37 C 0.0029(10) 0.0285(6) -0.2661(3) 0.0247(18) Uani 1 1 d . . .
C38 C 0.0632(10) 0.0366(7) -0.3082(3) 0.036(2) Uani 1 1 d . . .
H38 H 0.0925 0.0972 -0.3194 0.043 Uiso 1 1 calc R . .
C39 C 0.0798(12) -0.0449(7) -0.3334(3) 0.040(2) Uani 1 1 d . . .
H39 H 0.1192 -0.0399 -0.3623 0.048 Uiso 1 1 calc R . .
C40 C 0.0399(13) -0.1329(7) -0.3170(4) 0.049(3) Uani 1 1 d . . .
H40 H 0.0538 -0.1882 -0.3346 0.059 Uiso 1 1 calc R . .
C41 C -0.0193(12) -0.1423(6) -0.2760(4) 0.042(3) Uani 1 1 d . . .
H41 H -0.0494 -0.2032 -0.2654 0.05 Uiso 1 1 calc R . .
C42 C -0.0349(11) -0.0619(6) -0.2502(3) 0.035(2) Uani 1 1 d . . .
H42 H -0.0719 -0.0683 -0.2212 0.042 Uiso 1 1 calc R . .
N1 N 0.6601(12) 0.3020(9) 0.0711(3) 0.062(3) Uani 1 1 d . . .
N2 N 0.7496(11) 0.0711(8) -0.4141(3) 0.058(3) Uani 1 1 d . . .
O1 O 0.6716(15) 0.3866(8) 0.0765(3) 0.101(4) Uani 1 1 d . . .
O2 O 0.6920(13) 0.2421(7) 0.0991(3) 0.090(3) Uani 1 1 d . . .
O3 O 0.7554(12) 0.1405(7) -0.4374(3) 0.083(3) Uani 1 1 d . . .
O4 O 0.8166(11) -0.0048(7) -0.4214(2) 0.075(3) Uani 1 1 d . . .
P1 P -0.0203(3) 0.16006(16) -0.12922(7) 0.0271(5) Uani 1 1 d . . .
P2 P -0.0046(3) 0.13089(15) -0.22966(7) 0.0244(5) Uani 1 1 d . . .
Pt1 Pt 0.18295(3) 0.13611(2) -0.175528(9) 0.02337(15) 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
C1 0.009(4) 0.024(4) 0.040(5) -0.004(4) -0.001(4) 0.002(3)
C2 0.017(4) 0.033(5) 0.037(5) 0.004(4) -0.004(4) -0.002(4)
C3 0.018(5) 0.038(5) 0.042(5) -0.003(4) -0.001(4) -0.007(4)
C4 0.035(6) 0.038(5) 0.045(5) 0.006(4) -0.011(4) -0.009(4)
C5 0.033(6) 0.056(6) 0.036(5) 0.008(5) -0.005(4) -0.015(5)
C6 0.032(6) 0.065(7) 0.037(5) -0.012(5) -0.003(4) -0.008(5)
C7 0.054(7) 0.041(6) 0.057(6) -0.008(5) -0.011(5) -0.002(5)
C8 0.054(7) 0.043(6) 0.047(6) 0.001(5) -0.012(5) 0.002(5)
C9 0.020(4) 0.023(4) 0.034(5) -0.002(3) 0.001(4) -0.001(4)
C10 0.007(4) 0.023(4) 0.047(5) -0.001(4) -0.007(4) -0.009(3)
C11 0.024(5) 0.035(5) 0.032(4) -0.006(4) -0.004(4) 0.003(4)
C12 0.019(5) 0.050(6) 0.039(5) -0.005(4) -0.005(4) 0.007(4)
C13 0.025(5) 0.062(7) 0.034(5) 0.006(4) -0.007(4) 0.000(5)
C14 0.031(5) 0.063(7) 0.029(5) -0.006(5) 0.000(4) -0.008(5)
C15 0.023(5) 0.042(6) 0.054(6) -0.013(5) -0.002(4) 0.007(4)
C16 0.023(5) 0.041(5) 0.035(5) -0.002(4) -0.002(4) -0.004(4)
C17 0.017(4) 0.036(5) 0.037(5) 0.006(4) -0.001(4) 0.008(4)
C18 0.009(4) 0.032(5) 0.039(5) 0.001(4) -0.008(3) 0.007(4)
C19 0.019(4) 0.033(5) 0.037(5) -0.001(4) 0.005(4) 0.008(4)
C20 0.036(6) 0.046(6) 0.044(5) -0.003(5) 0.001(4) -0.002(5)
C21 0.041(6) 0.084(8) 0.045(6) -0.025(6) 0.002(5) 0.009(6)
C22 0.038(6) 0.052(7) 0.063(7) -0.023(6) -0.003(5) 0.004(6)
C23 0.041(6) 0.032(6) 0.074(7) -0.012(5) 0.006(5) -0.004(5)
C24 0.047(6) 0.029(5) 0.052(6) -0.006(4) 0.008(5) 0.006(5)
C25 0.025(5) 0.024(5) 0.046(5) 0.002(4) 0.009(4) 0.003(4)
C26 0.039(6) 0.047(6) 0.046(6) 0.006(5) 0.001(5) -0.009(5)
C27 0.047(7) 0.065(8) 0.056(6) 0.000(6) 0.001(6) -0.016(6)
C28 0.062(9) 0.047(7) 0.089(9) 0.015(6) 0.034(7) -0.007(7)
C29 0.058(10) 0.127(14) 0.209(19) 0.128(14) 0.046(11) 0.040(10)
C30 0.025(6) 0.118(12) 0.157(14) 0.089(11) 0.017(8) 0.010(7)
C31 0.039(5) 0.020(4) 0.034(5) -0.003(4) 0.001(4) 0.002(4)
C32 0.021(5) 0.025(5) 0.051(5) -0.004(4) -0.008(4) 0.001(4)
C33 0.039(6) 0.023(5) 0.062(6) 0.002(4) 0.002(5) -0.003(4)
C34 0.040(6) 0.028(5) 0.057(6) 0.010(4) -0.005(5) 0.004(5)
C35 0.034(6) 0.044(6) 0.047(6) 0.007(4) -0.012(4) -0.002(5)
C36 0.023(5) 0.035(5) 0.045(5) 0.009(4) -0.008(4) -0.006(4)
C37 0.020(4) 0.023(4) 0.031(4) -0.004(3) -0.003(3) 0.003(4)
C38 0.024(5) 0.043(6) 0.041(5) -0.005(4) -0.001(4) 0.003(4)
C39 0.036(6) 0.040(6) 0.042(5) -0.014(4) -0.001(4) 0.007(5)
C40 0.044(7) 0.042(6) 0.062(7) -0.025(5) -0.016(5) 0.013(5)
C41 0.036(6) 0.020(5) 0.069(7) -0.007(4) -0.021(5) 0.001(4)
C42 0.029(5) 0.031(5) 0.045(5) 0.004(4) -0.005(4) -0.003(4)
N1 0.047(6) 0.087(8) 0.051(6) -0.012(6) -0.008(5) -0.019(6)
N2 0.038(5) 0.092(8) 0.046(5) -0.010(6) 0.006(4) 0.006(6)
O1 0.133(11) 0.080(7) 0.087(7) -0.038(6) -0.031(7) -0.015(7)
O2 0.123(9) 0.102(7) 0.044(5) 0.002(5) -0.026(5) -0.033(7)
O3 0.082(7) 0.119(8) 0.048(5) 0.024(5) 0.018(5) 0.024(6)
O4 0.072(6) 0.097(7) 0.057(5) -0.021(5) 0.018(4) 0.027(6)
P1 0.0192(12) 0.0302(12) 0.0318(11) -0.0007(9) -0.0009(9) 0.0026(10)
P2 0.0192(11) 0.0230(11) 0.0308(11) -0.0018(9) -0.0030(9) 0.0000(9)
Pt1 0.0169(2) 0.0229(2) 0.0302(2) -0.00065(13) -0.00233(13) 0.00070(13)

#----------------------------------------------------------------------------#
# 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
C1 C2 1.197(12) . ?
C1 Pt1 2.022(8) . ?
C2 C3 1.433(12) . ?
C3 C4 1.387(12) . ?
C3 C8 1.418(13) . ?
C4 C5 1.378(12) . ?
C5 C6 1.391(14) . ?
C6 C7 1.401(14) . ?
C6 N1 1.473(13) . ?
C7 C8 1.397(14) . ?
C9 C10 1.190(12) . ?
C9 Pt1 2.024(8) . ?
C10 C11 1.433(11) . ?
C11 C16 1.409(12) . ?
C11 C12 1.407(13) . ?
C12 C13 1.386(12) . ?
C13 C14 1.369(14) . ?
C14 C15 1.404(13) . ?
C14 N2 1.475(12) . ?
C15 C16 1.391(12) . ?
C17 C18 1.522(11) . ?
C17 P1 1.838(8) . ?
C18 P2 1.848(8) . ?
C19 C20 1.377(12) . ?
C19 C24 1.396(13) . ?
C19 P1 1.805(9) . ?
C20 C21 1.403(14) . ?
C21 C22 1.365(16) . ?
C22 C23 1.368(14) . ?
C23 C24 1.387(13) . ?
C25 C26 1.355(13) . ?
C25 C30 1.361(15) . ?
C25 P1 1.828(9) . ?
C26 C27 1.369(14) . ?
C27 C28 1.347(17) . ?
C28 C29 1.35(2) . ?
C29 C30 1.401(17) . ?
C31 C32 1.358(12) . ?
C31 C36 1.375(12) . ?
C31 P2 1.825(8) . ?
C32 C33 1.383(12) . ?
C33 C34 1.377(14) . ?
C34 C35 1.367(14) . ?
C35 C36 1.387(13) . ?
C37 C42 1.396(11) . ?
C37 C38 1.395(11) . ?
C37 P2 1.816(8) . ?
C38 C39 1.384(12) . ?
C39 C40 1.375(14) . ?
C40 C41 1.363(15) . ?
C41 C42 1.381(12) . ?
N1 O1 1.201(13) . ?
N1 O2 1.224(13) . ?
N2 O3 1.206(12) . ?
N2 O4 1.227(12) . ?
P1 Pt1 2.274(2) . ?
P2 Pt1 2.269(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Pt1 169.9(7) . . ?
C1 C2 C3 170.3(9) . . ?
C4 C3 C8 119.2(8) . . ?
C4 C3 C2 121.2(8) . . ?
C8 C3 C2 119.6(8) . . ?
C5 C4 C3 120.4(9) . . ?
C6 C5 C4 120.2(9) . . ?
C5 C6 C7 121.4(9) . . ?
C5 C6 N1 120.9(10) . . ?
C7 C6 N1 117.7(10) . . ?
C8 C7 C6 117.8(9) . . ?
C7 C8 C3 120.9(9) . . ?
C10 C9 Pt1 166.6(8) . . ?
C9 C10 C11 179.1(9) . . ?
C16 C11 C12 120.6(8) . . ?
C16 C11 C10 120.7(8) . . ?
C12 C11 C10 118.6(8) . . ?
C13 C12 C11 118.6(9) . . ?
C14 C13 C12 120.8(9) . . ?
C13 C14 C15 121.6(8) . . ?
C13 C14 N2 120.5(9) . . ?
C15 C14 N2 117.8(9) . . ?
C16 C15 C14 118.5(9) . . ?
C15 C16 C11 119.7(8) . . ?
C18 C17 P1 108.9(5) . . ?
C17 C18 P2 109.2(6) . . ?
C20 C19 C24 117.9(8) . . ?
C20 C19 P1 124.4(7) . . ?
C24 C19 P1 117.7(6) . . ?
C19 C20 C21 120.4(10) . . ?
C22 C21 C20 120.8(10) . . ?
C21 C22 C23 119.3(10) . . ?
C22 C23 C24 120.5(10) . . ?
C23 C24 C19 120.9(9) . . ?
C26 C25 C30 119.5(9) . . ?
C26 C25 P1 122.7(7) . . ?
C30 C25 P1 117.7(8) . . ?
C25 C26 C27 120.4(10) . . ?
C28 C27 C26 121.1(11) . . ?
C29 C28 C27 119.1(11) . . ?
C28 C29 C30 120.9(13) . . ?
C25 C30 C29 119.0(12) . . ?
C32 C31 C36 120.0(8) . . ?
C32 C31 P2 120.1(7) . . ?
C36 C31 P2 119.8(7) . . ?
C31 C32 C33 120.1(9) . . ?
C34 C33 C32 120.0(9) . . ?
C35 C34 C33 120.0(9) . . ?
C34 C35 C36 119.6(9) . . ?
C31 C36 C35 120.2(8) . . ?
C42 C37 C38 119.0(8) . . ?
C42 C37 P2 119.5(6) . . ?
C38 C37 P2 121.2(6) . . ?
C39 C38 C37 119.2(9) . . ?
C40 C39 C38 120.6(9) . . ?
C41 C40 C39 121.1(9) . . ?
C40 C41 C42 119.1(9) . . ?
C41 C42 C37 121.0(9) . . ?
O1 N1 O2 124.3(10) . . ?
O1 N1 C6 119.0(11) . . ?
O2 N1 C6 116.8(11) . . ?
O3 N2 O4 124.4(10) . . ?
O3 N2 C14 116.8(10) . . ?
O4 N2 C14 118.7(10) . . ?
C19 P1 C25 107.0(4) . . ?
C19 P1 C17 106.2(4) . . ?
C25 P1 C17 105.6(4) . . ?
C19 P1 Pt1 115.4(3) . . ?
C25 P1 Pt1 114.6(3) . . ?
C17 P1 Pt1 107.3(3) . . ?
C37 P2 C31 105.7(4) . . ?
C37 P2 C18 107.0(4) . . ?
C31 P2 C18 105.9(4) . . ?
C37 P2 Pt1 116.0(3) . . ?
C31 P2 Pt1 113.7(3) . . ?
C18 P2 Pt1 107.9(3) . . ?
C1 Pt1 C9 96.7(3) . . ?
C1 Pt1 P2 175.1(2) . . ?
C9 Pt1 P2 86.9(3) . . ?
C1 Pt1 P1 90.4(2) . . ?
C9 Pt1 P1 172.6(2) . . ?
P2 Pt1 P1 85.89(8) . . ?

####END1

data_k03prr34
_database_code_depnum_ccdc_archive 'CCDC 269324'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Structure 2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H38 P2 Pt'
_chemical_formula_weight         823.77

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'
P P 0.1023 0.0942 '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                   8.61800(10)
_cell_length_b                   13.9790(2)
_cell_length_c                   29.9090(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8530(10)
_cell_angle_gamma                90.00
_cell_volume                     3601.28(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24838
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      30.03

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    4.015
_exptl_absorpt_correction_type   'Semi empirical (SORTAV, Blessing)'
_exptl_absorpt_correction_T_min  0.4335
_exptl_absorpt_correction_T_max  0.7395
_exptl_absorpt_process_details   ?

_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       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24838
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         30.03
_reflns_number_total             10344
_reflns_number_gt                8773
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELX-XP (Sheldrick, 1991)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.3881P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10344
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.186365(13) 0.362422(8) 0.826142(4) 0.01763(6) Uani 1 1 d . . .
P1 P 0.00185(11) 0.37053(6) 0.77063(3) 0.01915(17) Uani 1 1 d . . .
P2 P -0.01285(10) 0.33607(7) 0.87213(3) 0.02123(17) Uani 1 1 d . . .
C1 C 0.3441(4) 0.3822(2) 0.77893(12) 0.0211(6) Uani 1 1 d . . .
C2 C 0.4154(4) 0.3931(2) 0.74536(12) 0.0235(7) Uani 1 1 d . . .
C3 C 0.4991(4) 0.4070(3) 0.70455(11) 0.0248(7) Uani 1 1 d . . .
C4 C 0.4886(5) 0.3395(3) 0.67021(13) 0.0331(8) Uani 1 1 d . . .
H4 H 0.4239 0.2850 0.6730 0.040 Uiso 1 1 calc R . .
C5 C 0.5734(5) 0.3524(3) 0.63182(15) 0.0400(10) Uani 1 1 d . . .
H5 H 0.5655 0.3065 0.6085 0.048 Uiso 1 1 calc R . .
C6 C 0.6698(4) 0.4318(4) 0.62709(13) 0.0394(10) Uani 1 1 d . . .
C19 C 0.7656(6) 0.4458(5) 0.58598(15) 0.0647(17) Uani 1 1 d . . .
H19C H 0.7476 0.3923 0.5653 0.097 Uiso 1 1 calc R . .
H19B H 0.8759 0.4486 0.5949 0.097 Uiso 1 1 calc R . .
H19A H 0.7352 0.5058 0.5711 0.097 Uiso 1 1 calc R . .
C7 C 0.6766(4) 0.4991(3) 0.66071(14) 0.0365(9) Uani 1 1 d . . .
H7 H 0.7390 0.5545 0.6574 0.044 Uiso 1 1 calc R . .
C8 C 0.5936(4) 0.4873(3) 0.69953(12) 0.0286(7) Uani 1 1 d . . .
H8 H 0.6013 0.5339 0.7226 0.034 Uiso 1 1 calc R . .
C9 C 0.3415(4) 0.3476(3) 0.87754(12) 0.0227(7) Uani 1 1 d . . .
C10 C 0.4154(4) 0.3253(3) 0.91117(12) 0.0285(7) Uani 1 1 d . . .
C11 C 0.4887(4) 0.2929(3) 0.95258(12) 0.0287(8) Uani 1 1 d . . .
C12 C 0.5129(7) 0.1956(4) 0.96041(18) 0.0554(14) Uani 1 1 d . . .
H12 H 0.4874 0.1506 0.9375 0.067 Uiso 1 1 calc R . .
C13 C 0.5740(8) 0.1637(4) 1.0014(2) 0.0622(16) Uani 1 1 d . . .
H13A H 0.5883 0.0971 1.0062 0.075 Uiso 1 1 calc R . .
C14 C 0.6143(5) 0.2275(4) 1.03530(15) 0.0473(11) Uani 1 1 d . . .
C20 C 0.6773(7) 0.1935(5) 1.08052(18) 0.0733(19) Uani 1 1 d . . .
H20A H 0.6844 0.1235 1.0805 0.110 Uiso 1 1 calc R . .
H20B H 0.6076 0.2142 1.1039 0.110 Uiso 1 1 calc R . .
H20C H 0.7807 0.2209 1.0863 0.110 Uiso 1 1 calc R . .
C15 C 0.5923(5) 0.3234(4) 1.02703(15) 0.0456(11) Uani 1 1 d . . .
H15 H 0.6189 0.3684 1.0498 0.055 Uiso 1 1 calc R . .
C16 C 0.5324(6) 0.3561(3) 0.98624(14) 0.0384(10) Uani 1 1 d . . .
H16 H 0.5213 0.4229 0.9813 0.046 Uiso 1 1 calc R . .
C17 C -0.1906(4) 0.3697(2) 0.79601(12) 0.0240(7) Uani 1 1 d . . .
H17A H -0.2189 0.4351 0.8054 0.029 Uiso 1 1 calc R . .
H17B H -0.2705 0.3467 0.7740 0.029 Uiso 1 1 calc R . .
C18 C -0.1819(4) 0.3030(3) 0.83653(12) 0.0268(7) Uani 1 1 d . . .
H18A H -0.1721 0.2359 0.8265 0.032 Uiso 1 1 calc R . .
H18B H -0.2779 0.3087 0.8537 0.032 Uiso 1 1 calc R . .
C21 C 0.0000(4) 0.2690(2) 0.73262(11) 0.0226(6) Uani 1 1 d . . .
C22 C 0.1197(4) 0.2020(2) 0.73487(13) 0.0287(7) Uani 1 1 d . . .
H22 H 0.2028 0.2098 0.7562 0.034 Uiso 1 1 calc R . .
C23 C 0.1183(5) 0.1241(3) 0.70621(15) 0.0346(9) Uani 1 1 d . . .
H23 H 0.2004 0.0788 0.7079 0.041 Uiso 1 1 calc R . .
C24 C -0.0028(5) 0.1123(3) 0.67501(15) 0.0362(9) Uani 1 1 d . . .
H24 H -0.0043 0.0586 0.6555 0.043 Uiso 1 1 calc R . .
C25 C -0.1214(5) 0.1790(3) 0.67238(14) 0.0375(9) Uani 1 1 d . . .
H25 H -0.2036 0.1713 0.6507 0.045 Uiso 1 1 calc R . .
C26 C -0.1213(5) 0.2569(3) 0.70100(13) 0.0321(8) Uani 1 1 d . . .
H26 H -0.2037 0.3021 0.6991 0.038 Uiso 1 1 calc R . .
C27 C 0.0062(4) 0.4764(2) 0.73610(11) 0.0210(6) Uani 1 1 d . . .
C28 C 0.0701(4) 0.4741(3) 0.69380(12) 0.0292(7) Uani 1 1 d . . .
H28 H 0.1044 0.4151 0.6818 0.035 Uiso 1 1 calc R . .
C29 C 0.0837(5) 0.5580(3) 0.66925(14) 0.0383(9) Uani 1 1 d . . .
H29 H 0.1266 0.5561 0.6404 0.046 Uiso 1 1 calc R . .
C30 C 0.0349(6) 0.6444(3) 0.68669(17) 0.0398(11) Uani 1 1 d . . .
H30 H 0.0442 0.7015 0.6698 0.048 Uiso 1 1 calc R . .
C31 C -0.0273(6) 0.6473(3) 0.72870(18) 0.0386(10) Uani 1 1 d . . .
H31 H -0.0609 0.7066 0.7406 0.046 Uiso 1 1 calc R . .
C32 C -0.0406(4) 0.5644(3) 0.75345(13) 0.0292(7) Uani 1 1 d . . .
H32 H -0.0819 0.5672 0.7825 0.035 Uiso 1 1 calc R . .
C33 C -0.0700(4) 0.4403(3) 0.90412(12) 0.0275(7) Uani 1 1 d . . .
C34 C -0.2230(5) 0.4674(3) 0.90784(14) 0.0406(10) Uani 1 1 d . . .
H34 H -0.3033 0.4300 0.8941 0.049 Uiso 1 1 calc R . .
C35 C -0.2601(6) 0.5491(4) 0.93161(15) 0.0477(11) Uani 1 1 d . . .
H35 H -0.3657 0.5678 0.9336 0.057 Uiso 1 1 calc R . .
C36 C -0.1461(7) 0.6030(4) 0.95221(19) 0.0536(13) Uani 1 1 d . . .
H36 H -0.1714 0.6584 0.9689 0.064 Uiso 1 1 calc R . .
C37 C 0.0059(6) 0.5753(4) 0.9483(2) 0.074(2) Uani 1 1 d . . .
H37 H 0.0858 0.6118 0.9627 0.089 Uiso 1 1 calc R . .
C38 C 0.0449(5) 0.4961(4) 0.92397(19) 0.0557(14) Uani 1 1 d . . .
H38 H 0.1510 0.4798 0.9208 0.067 Uiso 1 1 calc R . .
C39 C 0.0154(4) 0.2381(3) 0.91127(12) 0.0271(7) Uani 1 1 d . . .
C40 C -0.0291(6) 0.2421(3) 0.95530(14) 0.0461(11) Uani 1 1 d . . .
H40 H -0.0836 0.2961 0.9661 0.055 Uiso 1 1 calc R . .
C41 C 0.0079(8) 0.1648(4) 0.98380(18) 0.0632(16) Uani 1 1 d . . .
H41 H -0.0216 0.1663 1.0141 0.076 Uiso 1 1 calc R . .
C42 C 0.0864(6) 0.0871(4) 0.96795(19) 0.0534(13) Uani 1 1 d . . .
H42 H 0.1159 0.0367 0.9878 0.064 Uiso 1 1 calc R . .
C43 C 0.1225(6) 0.0818(4) 0.92390(19) 0.0533(13) Uani 1 1 d . . .
H43 H 0.1707 0.0259 0.9128 0.064 Uiso 1 1 calc R . .
C44 C 0.0890(5) 0.1573(3) 0.89555(17) 0.0404(10) Uani 1 1 d . . .
H44 H 0.1165 0.1539 0.8651 0.049 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 0.01760(8) 0.01843(8) 0.01685(8) 0.00089(4) 0.00034(5) -0.00085(4)
P1 0.0200(4) 0.0195(4) 0.0180(4) 0.0019(3) -0.0006(3) -0.0001(3)
P2 0.0213(4) 0.0247(4) 0.0178(4) 0.0021(3) 0.0023(3) -0.0018(3)
C1 0.0184(15) 0.0219(14) 0.0230(17) 0.0041(13) 0.0030(12) -0.0009(12)
C2 0.0182(15) 0.0228(15) 0.0292(18) 0.0011(14) -0.0024(12) 0.0011(13)
C3 0.0180(15) 0.0338(18) 0.0226(16) 0.0037(14) 0.0007(12) 0.0026(14)
C4 0.0234(18) 0.050(2) 0.0254(19) -0.0023(17) -0.0010(14) 0.0027(17)
C5 0.033(2) 0.064(3) 0.023(2) -0.0062(18) -0.0025(16) 0.0052(19)
C6 0.0243(18) 0.073(3) 0.0211(18) 0.0047(19) 0.0015(13) 0.0042(19)
C19 0.045(3) 0.124(5) 0.025(2) 0.004(3) 0.0122(19) -0.007(3)
C7 0.0221(17) 0.051(2) 0.037(2) 0.0139(19) 0.0058(15) -0.0040(17)
C8 0.0236(17) 0.0340(18) 0.0284(18) 0.0028(15) 0.0028(13) 0.0017(14)
C9 0.0186(15) 0.0294(16) 0.0199(17) -0.0017(13) -0.0024(12) 0.0007(13)
C10 0.0258(17) 0.0346(19) 0.0251(18) -0.0041(15) 0.0002(13) -0.0006(15)
C11 0.0226(17) 0.041(2) 0.0223(17) -0.0018(15) -0.0008(12) -0.0002(15)
C12 0.070(4) 0.047(3) 0.048(3) 0.005(2) -0.027(2) -0.003(3)
C13 0.074(4) 0.052(3) 0.059(4) 0.019(3) -0.025(3) 0.004(3)
C14 0.036(2) 0.076(3) 0.029(2) 0.010(2) -0.0042(16) 0.008(2)
C20 0.065(4) 0.112(5) 0.042(3) 0.028(3) -0.017(3) 0.010(4)
C15 0.034(2) 0.075(3) 0.028(2) -0.010(2) -0.0066(16) 0.015(2)
C16 0.040(2) 0.049(3) 0.026(2) -0.0081(16) -0.0074(17) 0.0141(18)
C17 0.0193(16) 0.0306(17) 0.0221(17) 0.0035(13) 0.0017(12) 0.0017(13)
C18 0.0235(16) 0.0309(17) 0.0260(17) 0.0048(14) 0.0028(13) -0.0065(14)
C21 0.0253(16) 0.0214(14) 0.0210(16) 0.0018(12) -0.0006(12) -0.0014(13)
C22 0.0308(18) 0.0208(15) 0.0340(19) 0.0012(14) -0.0051(14) 0.0005(14)
C23 0.039(2) 0.0234(16) 0.041(2) -0.0012(16) -0.0032(18) 0.0023(15)
C24 0.044(2) 0.0283(17) 0.036(2) -0.0076(17) 0.0009(17) -0.0043(17)
C25 0.040(2) 0.038(2) 0.035(2) -0.0111(18) -0.0108(16) -0.0007(19)
C26 0.0300(18) 0.0344(19) 0.031(2) -0.0062(16) -0.0064(14) 0.0061(16)
C27 0.0203(15) 0.0207(14) 0.0217(16) 0.0042(12) -0.0015(11) -0.0009(12)
C28 0.0285(18) 0.0330(18) 0.0260(18) 0.0075(15) 0.0020(13) -0.0038(15)
C29 0.032(2) 0.049(2) 0.034(2) 0.0155(19) 0.0031(16) -0.0092(18)
C30 0.036(2) 0.036(2) 0.048(3) 0.0210(18) -0.0069(19) -0.0124(17)
C31 0.038(2) 0.0191(16) 0.058(3) 0.0075(17) -0.011(2) -0.0021(15)
C32 0.0302(18) 0.0238(16) 0.0335(19) -0.0009(14) -0.0013(14) -0.0011(14)
C33 0.0302(18) 0.0285(17) 0.0242(17) -0.0012(14) 0.0083(13) 0.0007(14)
C34 0.030(2) 0.055(3) 0.038(2) -0.005(2) 0.0028(16) 0.0051(19)
C35 0.045(3) 0.060(3) 0.038(2) -0.006(2) 0.0121(19) 0.021(2)
C36 0.059(3) 0.044(3) 0.060(3) -0.017(2) 0.026(3) 0.004(2)
C37 0.046(3) 0.069(4) 0.109(5) -0.058(4) 0.021(3) -0.016(3)
C38 0.032(2) 0.053(3) 0.083(4) -0.040(3) 0.014(2) -0.007(2)
C39 0.0265(17) 0.0314(17) 0.0234(17) 0.0076(14) 0.0003(13) -0.0039(14)
C40 0.069(3) 0.042(2) 0.028(2) 0.0079(18) 0.010(2) -0.008(2)
C41 0.097(5) 0.062(3) 0.030(3) 0.014(2) -0.002(3) -0.016(3)
C42 0.051(3) 0.048(3) 0.061(3) 0.035(3) -0.006(2) -0.010(2)
C43 0.042(3) 0.039(2) 0.079(4) 0.027(2) 0.011(2) 0.004(2)
C44 0.042(2) 0.036(2) 0.044(3) 0.0171(19) 0.0120(19) 0.0041(18)

_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 C1 2.011(3) . ?
Pt C9 2.015(4) . ?
Pt P1 2.2644(9) . ?
Pt P2 2.2645(9) . ?
P1 C27 1.805(3) . ?
P1 C21 1.818(4) . ?
P1 C17 1.846(4) . ?
P2 C39 1.813(4) . ?
P2 C33 1.820(4) . ?
P2 C18 1.835(4) . ?
C1 C2 1.203(5) . ?
C2 C3 1.451(5) . ?
C3 C4 1.395(5) . ?
C3 C8 1.398(5) . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(6) . ?
C6 C19 1.516(6) . ?
C19 H19C 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19A 0.9800 . ?
C7 C8 1.393(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.214(5) . ?
C10 C11 1.445(5) . ?
C11 C16 1.382(5) . ?
C11 C12 1.395(6) . ?
C12 C13 1.391(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.376(7) . ?
C14 C20 1.517(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.529(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C22 1.392(5) . ?
C21 C26 1.398(5) . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.397(5) . ?
C27 C32 1.401(5) . ?
C28 C29 1.391(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.380(6) . ?
C33 C34 1.380(5) . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.384(6) . ?
C39 C40 1.385(5) . ?
C40 C41 1.407(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.365(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt C9 95.91(15) . . ?
C1 Pt P1 87.29(10) . . ?
C9 Pt P1 175.86(11) . . ?
C1 Pt P2 172.78(10) . . ?
C9 Pt P2 91.00(11) . . ?
P1 Pt P2 85.72(3) . . ?
C27 P1 C21 106.38(16) . . ?
C27 P1 C17 106.03(15) . . ?
C21 P1 C17 105.20(16) . . ?
C27 P1 Pt 115.68(11) . . ?
C21 P1 Pt 114.27(12) . . ?
C17 P1 Pt 108.49(13) . . ?
C39 P2 C33 107.38(17) . . ?
C39 P2 C18 105.77(17) . . ?
C33 P2 C18 106.46(18) . . ?
C39 P2 Pt 115.23(12) . . ?
C33 P2 Pt 114.36(12) . . ?
C18 P2 Pt 106.96(12) . . ?
C2 C1 Pt 168.0(3) . . ?
C1 C2 C3 179.1(4) . . ?
C4 C3 C8 119.2(3) . . ?
C4 C3 C2 120.4(3) . . ?
C8 C3 C2 120.3(3) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 C19 119.5(5) . . ?
C5 C6 C19 121.8(5) . . ?
C6 C19 H19C 109.5 . . ?
C6 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
C6 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
C6 C7 C8 121.1(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 120.1(4) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 Pt 167.4(3) . . ?
C9 C10 C11 173.7(4) . . ?
C16 C11 C12 117.7(4) . . ?
C16 C11 C10 121.7(4) . . ?
C12 C11 C10 120.6(4) . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 C20 120.6(5) . . ?
C13 C14 C20 121.7(5) . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C15 C16 121.6(5) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 121.0(4) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 P1 107.9(2) . . ?
C18 C17 H17A 110.1 . . ?
P1 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
P1 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C17 C18 P2 108.9(2) . . ?
C17 C18 H18A 109.9 . . ?
P2 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
P2 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 P1 120.2(3) . . ?
C26 C21 P1 120.6(3) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.9(4) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C28 C27 C32 118.8(3) . . ?
C28 C27 P1 121.0(3) . . ?
C32 C27 P1 119.8(3) . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C27 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C38 C33 C34 119.0(4) . . ?
C38 C33 P2 118.4(3) . . ?
C34 C33 P2 122.5(3) . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 118.5(5) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C38 C37 C36 121.6(5) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C33 119.9(5) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C44 C39 C40 120.0(4) . . ?
C44 C39 P2 116.8(3) . . ?
C40 C39 P2 123.2(3) . . ?
C39 C40 C41 118.7(5) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C42 C41 C40 120.2(5) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.1(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 120.3(4) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.681
_refine_diff_density_min         -3.873
_refine_diff_density_rms         0.222

####END2

data_k03prr32
_database_code_depnum_ccdc_archive 'CCDC 269325'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Structure 4 k03prr32'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H49 P2 Pt'
_chemical_formula_weight         1039.03

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'
P P 0.1023 0.0942 '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/n

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

_cell_length_a                   16.3404(2)
_cell_length_b                   8.90130(10)
_cell_length_c                   32.8872(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9020(10)
_cell_angle_gamma                90.00
_cell_volume                     4758.11(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    42747
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092
_exptl_absorpt_coefficient_mu    3.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5154
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_process_details   
;
?
;

_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  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31321
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.55
_reflns_number_total             10684
_reflns_number_gt                8315
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.0765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10684
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C33 C 0.4229(3) 0.2898(6) 0.80021(16) 0.0331(12) Uani 1 1 d . . .
C34 C 0.4494(3) 0.2013(7) 0.83365(17) 0.0417(14) Uani 1 1 d . . .
H34 H 0.4112 0.1680 0.8516 0.050 Uiso 1 1 calc R . .
C35 C 0.5319(4) 0.1611(8) 0.8410(2) 0.0550(17) Uani 1 1 d . . .
H35 H 0.5501 0.0989 0.8636 0.066 Uiso 1 1 calc R . .
C36 C 0.5868(4) 0.2121(9) 0.8153(2) 0.063(2) Uani 1 1 d . . .
H36 H 0.6430 0.1842 0.8202 0.075 Uiso 1 1 calc R . .
C37 C 0.5619(4) 0.3025(8) 0.7826(2) 0.0578(19) Uani 1 1 d . . .
H37 H 0.6007 0.3393 0.7654 0.069 Uiso 1 1 calc R . .
C38 C 0.4790(4) 0.3399(7) 0.77482(19) 0.0472(15) Uani 1 1 d . . .
H38 H 0.4611 0.4003 0.7518 0.057 Uiso 1 1 calc R . .
C27 C 0.2671(3) 0.3523(6) 0.83469(14) 0.0284(11) Uani 1 1 d . . .
C28 C 0.1973(3) 0.2752(6) 0.84378(16) 0.0369(12) Uani 1 1 d . . .
H28 H 0.1774 0.1924 0.8274 0.044 Uiso 1 1 calc R . .
C29 C 0.1564(3) 0.3198(8) 0.87704(17) 0.0481(16) Uani 1 1 d . . .
H29 H 0.1086 0.2674 0.8832 0.058 Uiso 1 1 calc R . .
C30 C 0.1851(3) 0.4393(7) 0.90088(17) 0.0426(14) Uani 1 1 d . . .
H30 H 0.1568 0.4714 0.9231 0.051 Uiso 1 1 calc R . .
C31 C 0.2553(3) 0.5114(7) 0.89202(16) 0.0406(13) Uani 1 1 d . . .
H31 H 0.2763 0.5925 0.9088 0.049 Uiso 1 1 calc R . .
C32 C 0.2955(3) 0.4687(6) 0.85960(16) 0.0358(12) Uani 1 1 d . . .
H32 H 0.3440 0.5205 0.8541 0.043 Uiso 1 1 calc R . .
C17 C 0.2946(3) 0.4867(6) 0.75897(15) 0.0355(12) Uani 1 1 d . . .
H17A H 0.3057 0.5742 0.7773 0.043 Uiso 1 1 calc R . .
H17B H 0.3313 0.4926 0.7369 0.043 Uiso 1 1 calc R . .
C1 C 0.3074(3) -0.0339(6) 0.78794(15) 0.0288(11) Uani 1 1 d . . .
C2 C 0.3477(3) -0.1107(6) 0.81120(16) 0.0312(11) Uani 1 1 d . . .
C3 C 0.4007(3) -0.1950(6) 0.83977(15) 0.0338(12) Uani 1 1 d . . .
C4 C 0.3937(3) -0.1913(6) 0.88233(15) 0.0386(13) Uani 1 1 d . . .
H4 H 0.3526 -0.1297 0.8923 0.046 Uiso 1 1 calc R . .
C5 C 0.4450(3) -0.2750(6) 0.90988(16) 0.0374(13) Uani 1 1 d . . .
H5 H 0.4388 -0.2684 0.9382 0.045 Uiso 1 1 calc R . .
C6 C 0.5055(3) -0.3686(6) 0.89676(15) 0.0318(12) Uani 1 1 d . . .
C7 C 0.5137(3) -0.3708(6) 0.85461(15) 0.0319(12) Uani 1 1 d . . .
H7 H 0.5552 -0.4318 0.8448 0.038 Uiso 1 1 calc R . .
C8 C 0.4631(3) -0.2868(6) 0.82699(15) 0.0330(12) Uani 1 1 d . . .
H8 H 0.4708 -0.2913 0.7988 0.040 Uiso 1 1 calc R . .
C19 C 0.5607(3) -0.4600(6) 0.92619(15) 0.0318(11) Uani 1 1 d . . .
C20 C 0.5754(4) -0.4245(8) 0.96751(17) 0.0542(18) Uani 1 1 d . . .
H20 H 0.5480 -0.3407 0.9778 0.065 Uiso 1 1 calc R . .
C21 C 0.6283(4) -0.5069(8) 0.99371(17) 0.0532(17) Uani 1 1 d . . .
H21 H 0.6368 -0.4800 1.0218 0.064 Uiso 1 1 calc R . .
C22 C 0.6695(3) -0.6290(6) 0.97966(15) 0.0338(12) Uani 1 1 d . . .
C23 C 0.6547(4) -0.6657(7) 0.93890(17) 0.0452(14) Uani 1 1 d . . .
H23 H 0.6821 -0.7496 0.9287 0.054 Uiso 1 1 calc R . .
C24 C 0.6015(4) -0.5839(7) 0.91295(17) 0.0446(14) Uani 1 1 d . . .
H24 H 0.5923 -0.6129 0.8851 0.054 Uiso 1 1 calc R . .
C25 C 0.7299(3) -0.7178(6) 1.00669(15) 0.0341(12) Uani 1 1 d . . .
C26 C 0.7752(4) -0.7857(7) 1.02671(17) 0.0468(15) Uani 1 1 d . . .
H26 H 0.8137 -0.8435 1.0438 0.056 Uiso 1 1 calc R . .
P1 P 0.31255(8) 0.31040(15) 0.78784(4) 0.0271(3) Uani 1 1 d . . .
Pt1 Pt 0.2500 0.12146(3) 0.7500 0.02389(9) Uani 1 2 d S . .
C33' C 0.5919(3) 0.8390(6) 0.70252(14) 0.0265(10) Uani 1 1 d . . .
C34' C 0.5564(3) 0.7158(6) 0.68297(16) 0.0354(12) Uani 1 1 d . . .
H34' H 0.5896 0.6442 0.6709 0.042 Uiso 1 1 calc R . .
C35' C 0.4713(3) 0.6957(7) 0.68091(18) 0.0423(14) Uani 1 1 d . . .
H35' H 0.4468 0.6111 0.6669 0.051 Uiso 1 1 calc R . .
C36' C 0.4228(3) 0.7966(7) 0.69890(18) 0.0440(14) Uani 1 1 d . . .
H36' H 0.3650 0.7812 0.6977 0.053 Uiso 1 1 calc R . .
C37' C 0.4582(3) 0.9203(7) 0.71877(17) 0.0435(14) Uani 1 1 d . . .
H37' H 0.4247 0.9905 0.7312 0.052 Uiso 1 1 calc R . .
C38' C 0.5429(3) 0.9431(6) 0.72081(16) 0.0341(12) Uani 1 1 d . . .
H38' H 0.5672 1.0286 0.7345 0.041 Uiso 1 1 calc R . .
C27' C 0.7287(3) 0.8920(5) 0.65431(14) 0.0248(10) Uani 1 1 d . . .
C28' C 0.8083(3) 0.8668(6) 0.64501(16) 0.0336(12) Uani 1 1 d . . .
H28' H 0.8487 0.8310 0.6656 0.040 Uiso 1 1 calc R . .
C29' C 0.8294(3) 0.8936(6) 0.60558(16) 0.0370(13) Uani 1 1 d . . .
H29' H 0.8838 0.8740 0.5992 0.044 Uiso 1 1 calc R . .
C30' C 0.7715(3) 0.9486(6) 0.57576(16) 0.0373(13) Uani 1 1 d . . .
H30' H 0.7855 0.9676 0.5489 0.045 Uiso 1 1 calc R . .
C31' C 0.6929(3) 0.9753(6) 0.58579(16) 0.0381(13) Uani 1 1 d . . .
H31' H 0.6528 1.0142 0.5655 0.046 Uiso 1 1 calc R . .
C32' C 0.6711(3) 0.9473(6) 0.62418(15) 0.0327(12) Uani 1 1 d . . .
H32' H 0.6163 0.9657 0.6301 0.039 Uiso 1 1 calc R . .
C18 C 0.7492(3) 0.6926(6) 0.72650(14) 0.0322(11) Uani 1 1 d . . .
H18A H 0.7165 0.6062 0.7148 0.039 Uiso 1 1 calc R . .
H18B H 0.8058 0.6832 0.7186 0.039 Uiso 1 1 calc R . .
C9 C 0.7050(3) 1.2099(6) 0.70859(14) 0.0280(11) Uani 1 1 d . . .
C10 C 0.6808(3) 1.2867(5) 0.68017(15) 0.0280(11) Uani 1 1 d . . .
C11 C 0.6577(3) 1.3761(5) 0.64454(14) 0.0276(11) Uani 1 1 d . . .
C4' C 0.7131(3) 1.4773(6) 0.63044(15) 0.0306(11) Uani 1 1 d . . .
H4' H 0.7660 1.4881 0.6450 0.037 Uiso 1 1 calc R . .
C5' C 0.6928(3) 1.5633(6) 0.59550(15) 0.0333(12) Uani 1 1 d . . .
H5' H 0.7321 1.6315 0.5866 0.040 Uiso 1 1 calc R . .
C6' C 0.6158(3) 1.5505(5) 0.57350(14) 0.0290(11) Uani 1 1 d . . .
C7' C 0.5591(3) 1.4509(6) 0.58797(16) 0.0355(13) Uani 1 1 d . . .
H7' H 0.5055 1.4427 0.5739 0.043 Uiso 1 1 calc R . .
C8' C 0.5796(3) 1.3648(6) 0.62224(16) 0.0356(12) Uani 1 1 d . . .
H8' H 0.5404 1.2964 0.6310 0.043 Uiso 1 1 calc R . .
C19' C 0.5953(3) 1.6448(6) 0.53651(14) 0.0304(11) Uani 1 1 d . . .
C20' C 0.6571(3) 1.6895(7) 0.51311(15) 0.0378(13) Uani 1 1 d . . .
H20' H 0.7113 1.6524 0.5198 0.045 Uiso 1 1 calc R . .
C21' C 0.6420(3) 1.7867(7) 0.48025(15) 0.0388(13) Uani 1 1 d . . .
H21' H 0.6857 1.8164 0.4651 0.047 Uiso 1 1 calc R . .
C22' C 0.5637(3) 1.8403(6) 0.46960(15) 0.0342(12) Uani 1 1 d . . .
C23' C 0.5003(3) 1.7924(7) 0.49188(16) 0.0397(13) Uani 1 1 d . . .
H23' H 0.4456 1.8257 0.4843 0.048 Uiso 1 1 calc R . .
C24' C 0.5163(3) 1.6967(6) 0.52502(16) 0.0357(12) Uani 1 1 d . . .
H24' H 0.4725 1.6663 0.5401 0.043 Uiso 1 1 calc R . .
C25' C 0.5488(3) 1.9441(6) 0.43446(17) 0.0348(12) Uani 1 1 d . . .
C26' C 0.5428(4) 2.0238(7) 0.40758(19) 0.0491(15) Uani 1 1 d . . .
H26' H 0.5377 2.0908 0.3850 0.059 Uiso 1 1 calc R . .
P2 P 0.70272(8) 0.86982(14) 0.70655(4) 0.0242(3) Uani 1 1 d . . .
Pt2 Pt 0.7500 1.05545(3) 0.7500 0.02287(9) Uani 1 2 d S . .
C1S C 0.6424(4) 0.8387(7) 0.05660(19) 0.0565(18) Uani 1 1 d . . .
H1S1 H 0.6471 0.7739 0.0808 0.085 Uiso 1 1 calc R . .
H1S2 H 0.6733 0.9317 0.0628 0.085 Uiso 1 1 calc R . .
H1S3 H 0.6648 0.7865 0.0340 0.085 Uiso 1 1 calc R . .
C3S C 0.5357(4) 0.9873(10) 0.0029(2) 0.075(3) Uani 1 1 d . . .
H3S1 H 0.5668 1.0823 0.0074 0.090 Uiso 1 1 calc R . .
H3S2 H 0.5547 0.9361 -0.0212 0.090 Uiso 1 1 calc R . .
C2S C 0.5521(7) 0.8762(11) 0.0445(2) 0.106(4) Uani 1 1 d . . .
H2S1 H 0.5298 0.9268 0.0678 0.127 Uiso 1 1 calc R . .
H2S2 H 0.5212 0.7813 0.0392 0.127 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
C33 0.026(3) 0.027(3) 0.046(3) -0.018(2) 0.007(2) -0.003(2)
C34 0.030(3) 0.048(4) 0.045(3) -0.008(3) -0.008(2) 0.002(3)
C35 0.039(3) 0.063(4) 0.061(4) -0.020(4) -0.004(3) 0.011(3)
C36 0.035(3) 0.074(5) 0.079(5) -0.040(4) 0.002(3) 0.005(3)
C37 0.040(3) 0.062(5) 0.076(5) -0.037(4) 0.027(3) -0.014(3)
C38 0.044(3) 0.047(4) 0.053(3) -0.020(3) 0.019(3) -0.011(3)
C27 0.027(3) 0.030(3) 0.028(2) 0.002(2) 0.001(2) 0.003(2)
C28 0.033(3) 0.037(3) 0.041(3) -0.006(2) 0.002(2) -0.011(2)
C29 0.038(3) 0.065(5) 0.043(3) -0.001(3) 0.015(2) -0.016(3)
C30 0.043(3) 0.051(4) 0.034(3) 0.000(3) 0.011(2) 0.002(3)
C31 0.044(3) 0.040(3) 0.038(3) -0.006(3) 0.006(2) -0.005(3)
C32 0.037(3) 0.035(3) 0.036(3) -0.003(2) 0.006(2) -0.007(2)
C17 0.049(3) 0.025(3) 0.033(3) -0.002(2) 0.005(2) -0.006(2)
C1 0.031(3) 0.022(3) 0.031(3) -0.003(2) -0.005(2) -0.004(2)
C2 0.035(3) 0.021(3) 0.037(3) 0.000(2) -0.001(2) -0.001(2)
C3 0.041(3) 0.022(3) 0.038(3) 0.002(2) -0.004(2) -0.005(2)
C4 0.045(3) 0.034(3) 0.035(3) -0.002(2) -0.003(2) 0.005(3)
C5 0.048(3) 0.031(3) 0.032(3) 0.000(2) -0.002(2) 0.005(3)
C6 0.037(3) 0.025(3) 0.032(3) 0.001(2) -0.004(2) 0.000(2)
C7 0.032(3) 0.026(3) 0.036(3) -0.005(2) 0.000(2) -0.004(2)
C8 0.032(3) 0.035(3) 0.031(3) 0.003(2) -0.002(2) -0.007(2)
C19 0.033(3) 0.028(3) 0.033(3) -0.002(2) -0.003(2) -0.004(2)
C20 0.065(4) 0.060(4) 0.037(3) -0.005(3) -0.001(3) 0.036(3)
C21 0.074(4) 0.055(4) 0.029(3) -0.002(3) -0.005(3) 0.028(4)
C22 0.036(3) 0.030(3) 0.034(3) 0.008(2) -0.003(2) -0.003(2)
C23 0.055(4) 0.034(3) 0.045(3) -0.003(3) -0.005(3) 0.015(3)
C24 0.059(4) 0.039(3) 0.033(3) -0.007(3) -0.009(3) 0.006(3)
C25 0.042(3) 0.032(3) 0.028(2) -0.001(2) 0.002(2) -0.003(2)
C26 0.054(4) 0.043(4) 0.044(3) -0.008(3) 0.003(3) 0.010(3)
P1 0.0270(6) 0.0231(7) 0.0313(6) -0.0031(5) 0.0038(5) -0.0048(5)
Pt1 0.02422(15) 0.01867(15) 0.02837(15) 0.000 0.00072(10) 0.000
C33' 0.025(2) 0.025(3) 0.029(2) -0.001(2) 0.0001(19) -0.001(2)
C34' 0.035(3) 0.026(3) 0.043(3) -0.005(2) -0.001(2) -0.003(2)
C35' 0.030(3) 0.036(3) 0.059(4) -0.003(3) -0.009(3) -0.008(2)
C36' 0.030(3) 0.049(4) 0.053(3) 0.009(3) 0.005(2) -0.004(3)
C37' 0.035(3) 0.047(4) 0.051(3) -0.001(3) 0.014(3) 0.003(3)
C38' 0.034(3) 0.030(3) 0.039(3) -0.004(2) 0.007(2) -0.003(2)
C27' 0.026(2) 0.022(3) 0.026(2) -0.0022(19) -0.0029(19) -0.001(2)
C28' 0.028(3) 0.033(3) 0.039(3) 0.001(2) -0.002(2) 0.001(2)
C29' 0.033(3) 0.032(3) 0.047(3) 0.001(3) 0.009(2) 0.000(2)
C30' 0.050(3) 0.032(3) 0.032(3) 0.003(2) 0.013(2) -0.001(2)
C31' 0.040(3) 0.037(3) 0.037(3) 0.011(2) -0.001(2) 0.005(2)
C32' 0.030(3) 0.034(3) 0.033(3) 0.003(2) -0.002(2) 0.005(2)
C18 0.033(3) 0.024(3) 0.038(3) 0.001(2) -0.005(2) 0.004(2)
C9 0.032(3) 0.028(3) 0.023(2) 0.000(2) 0.0006(19) -0.003(2)
C10 0.027(2) 0.017(2) 0.038(3) -0.005(2) -0.003(2) 0.002(2)
C11 0.032(3) 0.021(3) 0.029(2) -0.001(2) -0.004(2) 0.007(2)
C4' 0.029(3) 0.029(3) 0.032(3) -0.001(2) -0.008(2) -0.003(2)
C5' 0.037(3) 0.029(3) 0.033(3) 0.005(2) -0.002(2) -0.001(2)
C6' 0.037(3) 0.020(3) 0.029(2) -0.0012(19) -0.003(2) 0.005(2)
C7' 0.037(3) 0.031(3) 0.035(3) 0.001(2) -0.011(2) 0.001(2)
C8' 0.038(3) 0.028(3) 0.040(3) 0.003(2) -0.001(2) -0.007(2)
C19' 0.040(3) 0.024(3) 0.025(2) -0.003(2) -0.006(2) 0.003(2)
C20' 0.038(3) 0.045(3) 0.030(3) -0.001(2) -0.004(2) 0.010(3)
C21' 0.041(3) 0.047(4) 0.028(3) 0.004(2) 0.002(2) 0.008(3)
C22' 0.045(3) 0.028(3) 0.027(3) -0.002(2) -0.005(2) 0.007(2)
C23' 0.037(3) 0.042(3) 0.040(3) 0.007(3) -0.001(2) 0.012(3)
C24' 0.034(3) 0.033(3) 0.039(3) 0.006(2) 0.000(2) 0.004(2)
C25' 0.037(3) 0.030(3) 0.036(3) -0.007(2) 0.001(2) 0.000(2)
C26' 0.047(4) 0.046(4) 0.050(4) 0.002(3) -0.014(3) -0.003(3)
P2 0.0270(7) 0.0197(7) 0.0247(6) -0.0011(5) -0.0026(5) 0.0023(5)
Pt2 0.02550(15) 0.01777(15) 0.02435(14) 0.000 -0.00221(10) 0.000
C1S 0.071(4) 0.042(4) 0.053(4) -0.023(3) -0.009(3) 0.020(3)
C3S 0.087(5) 0.065(5) 0.080(5) -0.047(4) 0.037(5) -0.024(5)
C2S 0.184(11) 0.070(7) 0.060(5) -0.011(5) -0.004(6) 0.025(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C33 C38 1.376(8) . ?
C33 C34 1.386(7) . ?
C33 P1 1.817(5) . ?
C34 C35 1.392(8) . ?
C35 C36 1.371(10) . ?
C36 C37 1.370(10) . ?
C37 C38 1.392(8) . ?
C27 C32 1.372(7) . ?
C27 C28 1.391(7) . ?
C27 P1 1.816(5) . ?
C28 C29 1.397(8) . ?
C29 C30 1.375(8) . ?
C30 C31 1.371(8) . ?
C31 C32 1.363(7) . ?
C17 C17 1.514(10) 2_556 ?
C17 P1 1.842(5) . ?
C1 C2 1.175(7) . ?
C1 Pt1 2.028(5) . ?
C2 C3 1.424(7) . ?
C3 C8 1.404(7) . ?
C3 C4 1.417(7) . ?
C4 C5 1.386(7) . ?
C5 C6 1.395(7) . ?
C6 C7 1.407(7) . ?
C6 C19 1.494(7) . ?
C7 C8 1.383(7) . ?
C19 C24 1.383(7) . ?
C19 C20 1.392(7) . ?
C20 C21 1.369(7) . ?
C21 C22 1.382(8) . ?
C22 C23 1.377(7) . ?
C22 C25 1.487(7) . ?
C23 C24 1.365(7) . ?
C25 C26 1.116(7) . ?
P1 Pt1 2.2716(13) . ?
Pt1 C1 2.027(5) 2_556 ?
Pt1 P1 2.2716(13) 2_556 ?
C33' C34' 1.370(7) . ?
C33' C38' 1.400(7) . ?
C33' P2 1.823(5) . ?
C34' C35' 1.397(7) . ?
C35' C36' 1.372(8) . ?
C36' C37' 1.377(8) . ?
C37' C38' 1.393(7) . ?
C27' C32' 1.385(6) . ?
C27' C28' 1.385(7) . ?
C27' P2 1.822(5) . ?
C28' C29' 1.396(7) . ?
C29' C30' 1.381(7) . ?
C30' C31' 1.379(7) . ?
C31' C32' 1.370(7) . ?
C18 C18 1.543(10) 2_656 ?
C18 P2 1.842(5) . ?
C9 C10 1.193(7) . ?
C9 Pt2 2.020(5) . ?
C10 C11 1.435(7) . ?
C11 C4' 1.390(7) . ?
C11 C8' 1.408(6) . ?
C4' C5' 1.392(7) . ?
C5' C6' 1.391(7) . ?
C6' C7' 1.401(7) . ?
C6' C19' 1.488(6) . ?
C7' C8' 1.376(7) . ?
C19' C24' 1.385(7) . ?
C19' C20' 1.390(8) . ?
C20' C21' 1.387(7) . ?
C21' C22' 1.377(7) . ?
C22' C23' 1.395(8) . ?
C22' C25' 1.480(7) . ?
C23' C24' 1.387(7) . ?
C25' C26' 1.130(8) . ?
P2 Pt2 2.2675(12) . ?
Pt2 C9 2.020(5) 2_656 ?
Pt2 P2 2.2675(12) 2_656 ?
C1S C2S 1.525(11) . ?
C3S C3S 1.185(14) 3_675 ?
C3S C2S 1.688(12) . ?

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
C38 C33 C34 119.5(5) . . ?
C38 C33 P1 122.6(5) . . ?
C34 C33 P1 117.2(4) . . ?
C33 C34 C35 120.1(6) . . ?
C36 C35 C34 119.5(7) . . ?
C37 C36 C35 121.1(6) . . ?
C36 C37 C38 119.3(6) . . ?
C33 C38 C37 120.5(6) . . ?
C32 C27 C28 118.6(5) . . ?
C32 C27 P1 121.3(4) . . ?
C28 C27 P1 119.8(4) . . ?
C27 C28 C29 119.8(5) . . ?
C30 C29 C28 120.2(5) . . ?
C31 C30 C29 119.0(5) . . ?
C32 C31 C30 121.1(5) . . ?
C31 C32 C27 121.2(5) . . ?
C17 C17 P1 107.3(3) 2_556 . ?
C2 C1 Pt1 171.9(4) . . ?
C1 C2 C3 175.8(5) . . ?
C8 C3 C4 116.4(5) . . ?
C8 C3 C2 121.3(5) . . ?
C4 C3 C2 122.3(5) . . ?
C5 C4 C3 121.9(5) . . ?
C4 C5 C6 121.3(5) . . ?
C5 C6 C7 117.1(5) . . ?
C5 C6 C19 121.7(5) . . ?
C7 C6 C19 121.2(5) . . ?
C8 C7 C6 121.9(5) . . ?
C7 C8 C3 121.4(5) . . ?
C24 C19 C20 116.6(5) . . ?
C24 C19 C6 120.6(5) . . ?
C20 C19 C6 122.8(5) . . ?
C21 C20 C19 121.8(6) . . ?
C20 C21 C22 120.5(5) . . ?
C23 C22 C21 118.0(5) . . ?
C23 C22 C25 119.7(5) . . ?
C21 C22 C25 122.3(5) . . ?
C24 C23 C22 121.2(5) . . ?
C23 C24 C19 121.7(5) . . ?
C26 C25 C22 179.3(6) . . ?
C27 P1 C33 108.3(2) . . ?
C27 P1 C17 101.8(2) . . ?
C33 P1 C17 107.7(2) . . ?
C27 P1 Pt1 114.63(17) . . ?
C33 P1 Pt1 115.37(16) . . ?
C17 P1 Pt1 108.04(16) . . ?
C1 Pt1 C1 94.0(3) 2_556 . ?
C1 Pt1 P1 174.89(14) 2_556 . ?
C1 Pt1 P1 90.81(14) . . ?
C1 Pt1 P1 90.81(14) 2_556 2_556 ?
C1 Pt1 P1 174.89(14) . 2_556 ?
P1 Pt1 P1 84.47(7) . 2_556 ?
C34' C33' C38' 119.9(5) . . ?
C34' C33' P2 121.6(4) . . ?
C38' C33' P2 118.5(4) . . ?
C33' C34' C35' 119.7(5) . . ?
C36' C35' C34' 120.8(5) . . ?
C35' C36' C37' 119.6(5) . . ?
C36' C37' C38' 120.4(5) . . ?
C37' C38' C33' 119.5(5) . . ?
C32' C27' C28' 119.0(5) . . ?
C32' C27' P2 120.4(4) . . ?
C28' C27' P2 120.3(4) . . ?
C27' C28' C29' 120.3(5) . . ?
C30' C29' C28' 120.3(5) . . ?
C31' C30' C29' 118.6(5) . . ?
C32' C31' C30' 121.7(5) . . ?
C31' C32' C27' 120.2(5) . . ?
C18 C18 P2 108.7(3) 2_656 . ?
C10 C9 Pt2 170.9(4) . . ?
C9 C10 C11 175.3(6) . . ?
C4' C11 C8' 117.3(4) . . ?
C4' C11 C10 120.4(4) . . ?
C8' C11 C10 122.3(5) . . ?
C11 C4' C5' 121.6(5) . . ?
C6' C5' C4' 120.6(5) . . ?
C5' C6' C7' 118.1(4) . . ?
C5' C6' C19' 119.7(5) . . ?
C7' C6' C19' 122.2(4) . . ?
C8' C7' C6' 121.1(5) . . ?
C7' C8' C11 121.2(5) . . ?
C24' C19' C20' 117.6(5) . . ?
C24' C19' C6' 122.4(5) . . ?
C20' C19' C6' 119.9(5) . . ?
C21' C20' C19' 121.9(5) . . ?
C22' C21' C20' 120.1(5) . . ?
C21' C22' C23' 118.8(5) . . ?
C21' C22' C25' 119.2(5) . . ?
C23' C22' C25' 122.0(5) . . ?
C24' C23' C22' 120.7(5) . . ?
C19' C24' C23' 121.0(5) . . ?
C26' C25' C22' 175.6(6) . . ?
C27' P2 C33' 105.9(2) . . ?
C27' P2 C18 107.5(2) . . ?
C33' P2 C18 105.5(2) . . ?
C27' P2 Pt2 114.71(16) . . ?
C33' P2 Pt2 115.27(16) . . ?
C18 P2 Pt2 107.37(16) . . ?
C9 Pt2 C9 94.2(3) 2_656 . ?
C9 Pt2 P2 176.13(14) 2_656 . ?
C9 Pt2 P2 89.68(14) . . ?
C9 Pt2 P2 89.68(14) 2_656 2_656 ?
C9 Pt2 P2 176.13(14) . 2_656 ?
P2 Pt2 P2 86.45(6) . 2_656 ?
C3S C3S C2S 108.3(10) 3_675 . ?
C1S C2S C3S 114.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.384
_refine_diff_density_min         -3.442
_refine_diff_density_rms         0.302

####END4