Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186
_journal_volume           ?
_journal_year             ? 
_journal_page_first       ?

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Muhammad S. Khan'
'Muna R. A. Al-Mandhary'
'Mohammed K. Al-Suti'
'Birte Ahrens' 
'Mary F. Mahon'
'Louise Male'
'Paul R. Raithby'
'Clare E. Boothby'
'Anna Kohler'

_publ_contact_author_name     	'Paul R. Raithby'  
_publ_contact_author_address 
;
Department of Chemistry
University of Bath
Claverton Down
BATH
Avon
BA2 7AY
UNITED KINGDOM
;

_publ_contact_author_email       'P.R.RAITHBY@BATH.AC.UK'

_publ_section_title
;
Synthesis, characterization and optical spectroscopy of diynes and poly-ynes 
containing derivatized fluorenes in the backbone
;

data_h01prr9

_database_code_CSD	193884


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
Dalton submission - Compound 2a
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C39 H58 Si2'
_chemical_formula_weight          583.03

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'
'Si'  'Si'   0.0817   0.0704
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1

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

_cell_length_a                    10.1696(2)
_cell_length_b                    14.1102(2)
_cell_length_c                    14.4029(3)
_cell_angle_alpha                 68.2370(10)
_cell_angle_beta                  89.3960(10)
_cell_angle_gamma                 83.8980(10)
_cell_volume                      1907.63(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     17456
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.485

_exptl_crystal_description        Tablet
_exptl_crystal_colour             'Pale Yellow'
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.015
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              640
_exptl_absorpt_coefficient_mu     0.116
_exptl_absorpt_correction_type    'Semi Empirical'
_exptl_absorpt_correction_T_min   0.9750
_exptl_absorpt_correction_T_max   0.9885
_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        '528 2 degree images'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             46744
_diffrn_reflns_av_R_equivalents   0.0744
_diffrn_reflns_av_sigmaI/netI     0.0883
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.93
_diffrn_reflns_theta_max          27.50
_reflns_number_total              8639
_reflns_number_gt                 4313
_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     'DirDif-99 (Beurskens, 1999)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-99'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'

_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
[1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.3272*P+(0.1886P)^2^+1.0000sin\q/\l]
where P == 0.33333Fo^2^ + 0.66667Fc^2^
;
_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          8639
_refine_ls_number_parameters      323
_refine_ls_number_restraints      19
_refine_ls_R_factor_all           0.1798
_refine_ls_R_factor_gt            0.0976
_refine_ls_wR_factor_ref          0.3348
_refine_ls_wR_factor_gt           0.2862
_refine_ls_goodness_of_fit_ref    1.082
_refine_ls_restrained_S_all       1.109
_refine_ls_shift/su_max           0.086
_refine_ls_shift/su_mean          0.012

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 0.1659(8) 0.3081(6) 0.0887(6) 0.084(3) Uiso 0.80 1 d P A 1
H1A H 0.1762 0.2600 0.1583 0.126 Uiso 0.80 1 calc PR A 1
H1B H 0.2121 0.2769 0.0453 0.126 Uiso 0.80 1 calc PR A 1
H1C H 0.0717 0.3241 0.0692 0.126 Uiso 0.80 1 calc PR A 1
Si1 Si 0.23793(11) 0.42925(8) 0.07573(7) 0.0501(4) Uani 0.80 1 d PD A 1
C1A C 0.1303(17) 0.3267(12) 0.0876(12) 0.020(4) Uiso 0.20 1 d PD A 2
H1D H 0.1367 0.2765 0.1564 0.030 Uiso 0.20 1 calc PR A 2
H1E H 0.1592 0.2925 0.0417 0.030 Uiso 0.20 1 calc PR A 2
H1F H 0.0384 0.3574 0.0709 0.030 Uiso 0.20 1 calc PR A 2
Si1A Si 0.23793(11) 0.42925(8) 0.07573(7) 0.0501(4) Uani 0.20 1 d P A 2
C2 C 0.4168(4) 0.3965(4) 0.1096(3) 0.0683(12) Uani 1 1 d . . .
H2A H 0.4572 0.4594 0.1002 0.102 Uiso 1 1 calc R A 1
H2B H 0.4595 0.3629 0.0668 0.102 Uiso 1 1 calc R A 1
H2C H 0.4283 0.3499 0.1798 0.102 Uiso 1 1 calc R A 1
C3 C 0.1556(4) 0.4943(4) 0.1552(3) 0.0641(11) Uani 1 1 d . . .
H3A H 0.1643 0.4478 0.2255 0.096 Uiso 1 1 calc R A 1
H3B H 0.0617 0.5131 0.1354 0.096 Uiso 1 1 calc R A 1
H3C H 0.1974 0.5564 0.1466 0.096 Uiso 1 1 calc R A 1
C4 C 0.2193(4) 0.5196(3) -0.0542(3) 0.0497(9) Uani 1 1 d . . .
C5 C 0.2062(4) 0.5820(3) -0.1388(3) 0.0495(9) Uani 1 1 d . A .
C6 C 0.1891(4) 0.6593(3) -0.2392(2) 0.0446(9) Uani 1 1 d . . .
C7 C 0.1182(4) 0.6399(3) -0.3115(2) 0.0444(9) Uani 1 1 d . A .
H7 H 0.0863 0.5751 -0.2965 0.053 Uiso 1 1 calc R . .
C8 C 0.0950(4) 0.7163(3) -0.4051(3) 0.0420(8) Uani 1 1 d . . .
C9 C 0.1441(4) 0.8109(3) -0.4268(3) 0.0472(9) Uani 1 1 d . A .
C10 C 0.2173(4) 0.8287(3) -0.3559(3) 0.0569(11) Uani 1 1 d . . .
H10 H 0.2519 0.8926 -0.3713 0.068 Uiso 1 1 calc R A .
C11 C 0.2398(4) 0.7521(3) -0.2619(3) 0.0541(10) Uani 1 1 d . A .
H11 H 0.2904 0.7635 -0.2128 0.065 Uiso 1 1 calc R . .
C12 C 0.0175(4) 0.7139(3) -0.4943(3) 0.0447(9) Uani 1 1 d . A .
C13 C 0.0236(4) 0.8244(3) -0.5679(3) 0.0474(9) Uani 1 1 d . . .
C14 C -0.0346(4) 0.8708(3) -0.6628(3) 0.0517(10) Uani 1 1 d . A .
H14 H -0.0853 0.8338 -0.6898 0.062 Uiso 1 1 calc R . .
C15 C -0.0171(4) 0.9742(3) -0.7187(3) 0.0540(10) Uani 1 1 d . . .
C16 C 0.0581(4) 1.0272(3) -0.6780(3) 0.0581(11) Uani 1 1 d . A .
H16 H 0.0695 1.0969 -0.7159 0.070 Uiso 1 1 calc R . .
C17 C 0.1162(5) 0.9802(3) -0.5834(3) 0.0595(11) Uani 1 1 d . . .
H17 H 0.1672 1.0169 -0.5561 0.071 Uiso 1 1 calc R A .
C18 C 0.0986(4) 0.8776(3) -0.5283(3) 0.0489(10) Uani 1 1 d . A .
C19 C -0.0767(4) 1.0252(3) -0.8175(3) 0.0562(10) Uani 1 1 d . A .
C20 C -0.1276(5) 1.0699(3) -0.8995(3) 0.0622(11) Uani 1 1 d . . .
C21 C -0.2684(7) 1.0513(5) -1.0694(5) 0.122(2) Uiso 1 1 d . . .
H21A H -0.3071 1.0884 -1.1369 0.183 Uiso 1 1 calc R A 1
H21B H -0.3370 1.0183 -1.0244 0.183 Uiso 1 1 calc R A 1
H21C H -0.1979 0.9989 -1.0711 0.183 Uiso 1 1 calc R A 1
C22 C -0.3353(8) 1.2380(6) -1.0150(7) 0.095(3) Uiso 0.80 1 d PD A 1
H22A H -0.3757 1.2774 -1.0815 0.142 Uiso 0.80 1 calc PR A 1
H22B H -0.2986 1.2846 -0.9884 0.142 Uiso 0.80 1 calc PR A 1
H22C H -0.4025 1.2023 -0.9701 0.142 Uiso 0.80 1 calc PR A 1
Si2 Si -0.19959(15) 1.14142(10) -1.02446(9) 0.0745(5) Uani 0.80 1 d PD A 1
C22A C -0.3015(18) 1.2574(11) -1.0181(14) 0.032(4) Uiso 0.20 1 d PD A 2
H22D H -0.3428 1.2984 -1.0840 0.048 Uiso 0.20 1 calc PR A 2
H22E H -0.2446 1.2989 -0.9981 0.048 Uiso 0.20 1 calc PR A 2
H22F H -0.3705 1.2357 -0.9690 0.048 Uiso 0.20 1 calc PR A 2
Si2A Si -0.19959(15) 1.14142(10) -1.02446(9) 0.0745(5) Uani 0.20 1 d P A 2
C23 C -0.0653(5) 1.2014(4) -1.1063(4) 0.0890(16) Uiso 1 1 d . . .
H23A H -0.1015 1.2407 -1.1741 0.134 Uiso 1 1 calc R A 1
H23B H 0.0032 1.1477 -1.1080 0.134 Uiso 1 1 calc R A 1
H23C H -0.0266 1.2474 -1.0800 0.134 Uiso 1 1 calc R A 1
C24 C -0.1246(4) 0.6884(3) -0.4685(3) 0.0513(10) Uani 1 1 d . . .
H24A H -0.1212 0.6162 -0.4215 0.062 Uiso 1 1 calc R A .
H24B H -0.1719 0.6941 -0.5304 0.062 Uiso 1 1 calc R . .
C25 C -0.2051(4) 0.7567(3) -0.4217(3) 0.0611(11) Uani 1 1 d . A .
H25A H -0.1633 0.7458 -0.3562 0.073 Uiso 1 1 calc R . .
H25B H -0.2016 0.8295 -0.4653 0.073 Uiso 1 1 calc R . .
C26 C -0.3497(4) 0.7363(3) -0.4063(3) 0.0626(11) Uani 1 1 d . . .
H26A H -0.3526 0.6620 -0.3684 0.075 Uiso 1 1 calc R A .
H26B H -0.3894 0.7733 -0.3645 0.075 Uiso 1 1 calc R . .
C27 C -0.4329(5) 0.7672(4) -0.4994(4) 0.0712(12) Uiso 1 1 d . A .
H27A H -0.5239 0.7500 -0.4810 0.085 Uiso 1 1 calc R . .
H27B H -0.3975 0.7266 -0.5391 0.085 Uiso 1 1 calc R . .
C28 C -0.4390(6) 0.8831(4) -0.5656(4) 0.0894(16) Uiso 1 1 d D . .
H28A H -0.4706 0.9237 -0.5249 0.107 Uiso 1 1 calc R A 1
H28B H -0.3485 0.8996 -0.5864 0.107 Uiso 1 1 calc R A 1
C29 C -0.5266(8) 0.9150(5) -0.6564(6) 0.131(2) Uiso 0.495(8) 1 d PD A 1
H29A H -0.6204 0.9096 -0.6384 0.158 Uiso 0.495(8) 1 calc PR A 1
H29B H -0.5019 0.8725 -0.6966 0.158 Uiso 0.495(8) 1 calc PR A 1
C30 C -0.5017(17) 1.0313(8) -0.7156(11) 0.115(2) Uiso 0.495(8) 1 d PD A 1
H30A H -0.5195 1.0696 -0.6706 0.138 Uiso 0.495(8) 1 calc PR A 1
H30B H -0.4070 1.0333 -0.7322 0.138 Uiso 0.495(8) 1 calc PR A 1
C31 C -0.5844(15) 1.0864(11) -0.8112(11) 0.115(2) Uiso 0.495(8) 1 d P A 1
H31A H -0.5664 1.1583 -0.8402 0.172 Uiso 0.495(8) 1 calc PR A 1
H31B H -0.6784 1.0833 -0.7963 0.172 Uiso 0.495(8) 1 calc PR A 1
H31C H -0.5617 1.0531 -0.8590 0.172 Uiso 0.495(8) 1 calc PR A 1
C29A C -0.5266(8) 0.9150(5) -0.6564(6) 0.131(2) Uiso 0.505(8) 1 d P A 2
H29C H -0.4785 0.8896 -0.7042 0.158 Uiso 0.505(8) 1 calc PR A 2
H29D H -0.6045 0.8763 -0.6365 0.158 Uiso 0.505(8) 1 calc PR A 2
C30A C -0.5759(12) 1.0186(9) -0.7112(9) 0.115(2) Uiso 0.505(8) 1 d PD A 2
H30C H -0.5950 1.0570 -0.6665 0.138 Uiso 0.505(8) 1 calc PR A 2
H30D H -0.6571 1.0233 -0.7507 0.138 Uiso 0.505(8) 1 calc PR A 2
C31A C -0.4646(14) 1.0573(10) -0.7774(11) 0.115(2) Uiso 0.505(8) 1 d PD A 2
H31D H -0.4902 1.1284 -0.8224 0.172 Uiso 0.505(8) 1 calc PR A 2
H31E H -0.4434 1.0145 -0.8169 0.172 Uiso 0.505(8) 1 calc PR A 2
H31F H -0.3869 1.0546 -0.7364 0.172 Uiso 0.505(8) 1 calc PR A 2
C32 C 0.0885(4) 0.6356(3) -0.5354(3) 0.0483(9) Uani 1 1 d . . .
H32A H 0.0872 0.5659 -0.4838 0.058 Uiso 1 1 calc R A 1
H32B H 0.0367 0.6384 -0.5944 0.058 Uiso 1 1 calc R A 1
C33 C 0.2314(4) 0.6502(3) -0.5659(3) 0.0597(11) Uani 0.576(4) 1 d PD A 1
H33A H 0.2357 0.7229 -0.6096 0.072 Uiso 0.576(4) 1 calc PR A 1
H33B H 0.2869 0.6358 -0.5051 0.072 Uiso 0.576(4) 1 calc PR A 1
C34 C 0.2851(12) 0.5861(8) -0.6171(8) 0.0812(9) Uiso 0.576(4) 1 d PD A 1
H34A H 0.2229 0.5902 -0.6712 0.097 Uiso 0.576(4) 1 calc PR A 1
H34B H 0.3001 0.5138 -0.5701 0.097 Uiso 0.576(4) 1 calc PR A 1
C35 C 0.4152(9) 0.6233(7) -0.6607(8) 0.0812(9) Uiso 0.576(4) 1 d P A 1
H35A H 0.4724 0.6275 -0.6074 0.097 Uiso 0.576(4) 1 calc PR A 1
H35B H 0.3981 0.6930 -0.7128 0.097 Uiso 0.576(4) 1 calc PR A 1
C36 C 0.4867(9) 0.5505(7) -0.7063(7) 0.0812(9) Uiso 0.576(4) 1 d PD A 1
H36A H 0.5192 0.4849 -0.6521 0.097 Uiso 0.576(4) 1 calc PR A 1
H36B H 0.4235 0.5355 -0.7496 0.097 Uiso 0.576(4) 1 calc PR A 1
C37 C 0.6004(9) 0.5956(7) -0.7665(7) 0.0812(9) Uiso 0.576(4) 1 d PD A 1
H37A H 0.6365 0.5493 -0.8004 0.097 Uiso 0.576(4) 1 calc PR A 1
H37B H 0.5665 0.6618 -0.8193 0.097 Uiso 0.576(4) 1 calc PR A 1
C38 C 0.7075(9) 0.6134(7) -0.7127(7) 0.0812(9) Uiso 0.576(4) 1 d PD A 1
H38A H 0.7457 0.5469 -0.6626 0.097 Uiso 0.576(4) 1 calc PR A 1
H38B H 0.6715 0.6570 -0.6760 0.097 Uiso 0.576(4) 1 calc PR A 1
C39 C 0.8178(8) 0.6650(7) -0.7789(7) 0.0812(9) Uiso 0.576(4) 1 d PD A 1
H39A H 0.8867 0.6747 -0.7372 0.122 Uiso 0.576(4) 1 calc PR A 1
H39B H 0.7815 0.7319 -0.8277 0.122 Uiso 0.576(4) 1 calc PR A 1
H39C H 0.8559 0.6216 -0.8141 0.122 Uiso 0.576(4) 1 calc PR A 1
C33A C 0.2314(4) 0.6502(3) -0.5659(3) 0.0597(11) Uani 0.424(4) 1 d P A 2
H33C H 0.2823 0.6554 -0.5101 0.072 Uiso 0.424(4) 1 calc PR A 2
H33D H 0.2329 0.7154 -0.6241 0.072 Uiso 0.424(4) 1 calc PR A 2
C34A C 0.2976(14) 0.5618(9) -0.5929(11) 0.0812(9) Uiso 0.424(4) 1 d PD A 2
H34C H 0.2764 0.4969 -0.5406 0.097 Uiso 0.424(4) 1 calc PR A 2
H34D H 0.2557 0.5663 -0.6563 0.097 Uiso 0.424(4) 1 calc PR A 2
C35A C 0.4444(9) 0.5537(9) -0.6048(9) 0.0812(9) Uiso 0.424(4) 1 d PD A 2
H35C H 0.4734 0.4829 -0.6005 0.097 Uiso 0.424(4) 1 calc PR A 2
H35D H 0.4852 0.5619 -0.5465 0.097 Uiso 0.424(4) 1 calc PR A 2
C36A C 0.5018(11) 0.6258(9) -0.6971(9) 0.0812(9) Uiso 0.424(4) 1 d PD A 2
H36C H 0.4540 0.6236 -0.7557 0.097 Uiso 0.424(4) 1 calc PR A 2
H36D H 0.4818 0.6962 -0.6975 0.097 Uiso 0.424(4) 1 calc PR A 2
C37A C 0.6465(11) 0.6097(8) -0.7130(9) 0.0812(9) Uiso 0.424(4) 1 d PD A 2
H37C H 0.6711 0.5366 -0.7027 0.097 Uiso 0.424(4) 1 calc PR A 2
H37D H 0.6961 0.6247 -0.6622 0.097 Uiso 0.424(4) 1 calc PR A 2
C38A C 0.6875(13) 0.6753(7) -0.8151(9) 0.0812(9) Uiso 0.424(4) 1 d PD A 2
H38C H 0.7832 0.6564 -0.8198 0.097 Uiso 0.424(4) 1 calc PR A 2
H38D H 0.6406 0.6565 -0.8646 0.097 Uiso 0.424(4) 1 calc PR A 2
C39A C 0.6658(12) 0.7857(6) -0.8454(9) 0.0812(9) Uiso 0.424(4) 1 d PD A 2
H39D H 0.6970 0.8180 -0.9134 0.122 Uiso 0.424(4) 1 calc PR A 2
H39E H 0.7146 0.8069 -0.7994 0.122 Uiso 0.424(4) 1 calc PR A 2
H39F H 0.5711 0.8070 -0.8440 0.122 Uiso 0.424(4) 1 calc PR A 2

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
Si1 0.0559(7) 0.0584(7) 0.0301(5) -0.0090(5) -0.0026(4) -0.0085(5)
Si1A 0.0559(7) 0.0584(7) 0.0301(5) -0.0090(5) -0.0026(4) -0.0085(5)
C2 0.061(3) 0.083(3) 0.041(2) -0.003(2) -0.004(2) 0.006(2)
C3 0.068(3) 0.079(3) 0.037(2) -0.014(2) -0.0003(19) -0.003(2)
C4 0.051(2) 0.056(2) 0.040(2) -0.0161(18) -0.0030(17) -0.0064(18)
C5 0.052(2) 0.061(2) 0.033(2) -0.0152(18) -0.0073(16) -0.0057(18)
C6 0.053(2) 0.047(2) 0.0303(18) -0.0116(16) -0.0066(16) -0.0032(17)
C7 0.054(2) 0.045(2) 0.0333(18) -0.0121(16) -0.0022(16) -0.0108(17)
C8 0.056(2) 0.0376(19) 0.0329(18) -0.0130(15) -0.0058(15) -0.0076(16)
C9 0.065(2) 0.040(2) 0.0372(19) -0.0140(16) -0.0131(17) -0.0106(17)
C10 0.076(3) 0.050(2) 0.047(2) -0.0169(19) -0.016(2) -0.016(2)
C11 0.067(3) 0.054(2) 0.044(2) -0.0196(19) -0.0183(19) -0.0085(19)
C12 0.064(2) 0.0346(19) 0.0333(18) -0.0082(15) -0.0129(16) -0.0117(16)
C13 0.073(3) 0.0313(18) 0.0353(19) -0.0079(15) -0.0134(17) -0.0092(17)
C14 0.075(3) 0.039(2) 0.038(2) -0.0087(16) -0.0193(18) -0.0089(18)
C15 0.075(3) 0.040(2) 0.040(2) -0.0063(17) -0.0131(19) -0.0048(19)
C16 0.084(3) 0.032(2) 0.051(2) -0.0062(17) -0.014(2) -0.0086(19)
C17 0.089(3) 0.036(2) 0.051(2) -0.0111(18) -0.019(2) -0.0127(19)
C18 0.069(3) 0.0349(19) 0.040(2) -0.0093(16) -0.0163(18) -0.0093(17)
C19 0.078(3) 0.043(2) 0.041(2) -0.0082(18) -0.009(2) -0.0060(19)
C20 0.083(3) 0.048(2) 0.047(2) -0.0093(19) -0.013(2) 0.000(2)
Si2 0.1015(11) 0.0694(9) 0.0405(7) -0.0122(6) -0.0233(7) 0.0145(7)
Si2A 0.1015(11) 0.0694(9) 0.0405(7) -0.0122(6) -0.0233(7) 0.0145(7)
C24 0.072(3) 0.038(2) 0.043(2) -0.0116(17) -0.0156(19) -0.0128(18)
C25 0.072(3) 0.053(2) 0.059(3) -0.021(2) -0.012(2) -0.008(2)
C26 0.076(3) 0.053(2) 0.055(3) -0.015(2) -0.004(2) -0.012(2)
C32 0.075(3) 0.0354(19) 0.0347(19) -0.0109(15) -0.0137(18) -0.0133(17)
C33 0.088(3) 0.057(2) 0.046(2) -0.025(2) 0.006(2) -0.033(2)
C33A 0.088(3) 0.057(2) 0.046(2) -0.025(2) 0.006(2) -0.033(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
C1 Si1 1.877(8) . ?
Si1 C4 1.831(4) . ?
Si1 C2 1.853(4) . ?
Si1 C3 1.857(4) . ?
C4 C5 1.208(5) . ?
C5 C6 1.452(5) . ?
C6 C11 1.382(5) . ?
C6 C7 1.395(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.400(5) . ?
C8 C12 1.527(5) . ?
C9 C10 1.380(5) . ?
C9 C18 1.463(5) . ?
C10 C11 1.386(5) . ?
C12 C24 1.535(5) . ?
C12 C13 1.534(5) . ?
C12 C32 1.549(5) . ?
C13 C18 1.385(5) . ?
C13 C14 1.385(5) . ?
C14 C15 1.411(5) . ?
C15 C16 1.394(5) . ?
C15 C19 1.441(5) . ?
C16 C17 1.382(5) . ?
C17 C18 1.400(5) . ?
C19 C20 1.205(5) . ?
C20 Si2 1.822(4) . ?
C21 Si2 1.826(7) . ?
C22 Si2 1.874(7) . ?
Si2 C23 1.856(6) . ?
C24 C25 1.535(6) . ?
C25 C26 1.526(6) . ?
C26 C27 1.489(6) . ?
C27 C28 1.553(7) . ?
C28 C29 1.486(9) . ?
C29 C30 1.591(9) . ?
C30 C31 1.52(2) . ?
C30A C31A 1.486(15) . ?
C32 C33 1.526(6) . ?
C33 C34 1.430(10) . ?
C34 C35 1.519(15) . ?
C35 C36 1.534(12) . ?
C36 C37 1.490(10) . ?
C37 C38 1.439(13) . ?
C38 C39 1.527(8) . ?
C34A C35A 1.498(14) . ?
C35A C36A 1.500(13) . ?
C36A C37A 1.493(9) . ?
C37A C38A 1.500(13) . ?
C38A C39A 1.446(9) . ?

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
C4 Si1 C2 108.52(18) . . ?
C4 Si1 C3 107.56(18) . . ?
C2 Si1 C3 110.1(2) . . ?
C4 Si1 C1 109.8(3) . . ?
C2 Si1 C1 108.2(3) . . ?
C3 Si1 C1 112.5(3) . . ?
C5 C4 Si1 177.8(3) . . ?
C4 C5 C6 178.3(4) . . ?
C11 C6 C7 120.5(3) . . ?
C11 C6 C5 120.1(3) . . ?
C7 C6 C5 119.4(3) . . ?
C8 C7 C6 119.1(3) . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 C12 128.4(3) . . ?
C9 C8 C12 111.6(3) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 C18 131.5(3) . . ?
C8 C9 C18 107.8(3) . . ?
C9 C10 C11 119.2(4) . . ?
C6 C11 C10 120.5(3) . . ?
C8 C12 C24 112.4(3) . . ?
C8 C12 C13 100.1(3) . . ?
C24 C12 C13 112.8(3) . . ?
C8 C12 C32 111.0(3) . . ?
C24 C12 C32 109.3(3) . . ?
C13 C12 C32 111.1(3) . . ?
C18 C13 C14 121.1(3) . . ?
C18 C13 C12 111.2(3) . . ?
C14 C13 C12 127.7(3) . . ?
C13 C14 C15 118.7(3) . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 C19 120.0(3) . . ?
C14 C15 C19 120.2(3) . . ?
C17 C16 C15 121.1(3) . . ?
C16 C17 C18 118.8(3) . . ?
C13 C18 C17 120.5(3) . . ?
C13 C18 C9 109.2(3) . . ?
C17 C18 C9 130.3(3) . . ?
C20 C19 C15 178.4(4) . . ?
C19 C20 Si2 177.6(4) . . ?
C20 Si2 C21 108.3(3) . . ?
C20 Si2 C23 107.8(2) . . ?
C21 Si2 C23 110.1(3) . . ?
C20 Si2 C22 108.0(3) . . ?
C21 Si2 C22 109.7(4) . . ?
C23 Si2 C22 112.9(3) . . ?
C12 C24 C25 115.1(3) . . ?
C26 C25 C24 113.8(3) . . ?
C27 C26 C25 115.5(4) . . ?
C26 C27 C28 113.9(4) . . ?
C29 C28 C27 114.0(5) . . ?
C28 C29 C30 103.5(8) . . ?
C31 C30 C29 115.3(11) . . ?
C33 C32 C12 116.3(3) . . ?
C34 C33 C32 113.8(6) . . ?
C33 C34 C35 107.9(8) . . ?
C34 C35 C36 110.8(8) . . ?
C37 C36 C35 111.6(8) . . ?
C38 C37 C36 116.4(8) . . ?
C37 C38 C39 114.1(8) . . ?
C34A C35A C36A 119.6(10) . . ?
C37A C36A C35A 118.9(9) . . ?
C36A C37A C38A 113.6(10) . . ?
C39A C38A C37A 118.7(9) . . ?

_diffrn_measured_fraction_theta_max    0.986
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.986
_refine_diff_density_max    0.890
_refine_diff_density_min   -0.537
_refine_diff_density_rms    0.078


###END


data_prr11

_database_code_CSD	193885


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
Dalton submission - Compound 3
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C86 H136 P2 Pt'
_chemical_formula_weight          1426.98

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)/c

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

_cell_length_a                    9.1636(3)
_cell_length_b                    26.4658(18)
_cell_length_c                    16.5754(12)
_cell_angle_alpha                 90.00
_cell_angle_beta                  95.231(4)
_cell_angle_gamma                 90.00
_cell_volume                      4003.2(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     170(2)
_cell_measurement_reflns_used     24027
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485

_exptl_crystal_description        needle
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.09
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.184
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1520
_exptl_absorpt_coefficient_mu     1.833
_exptl_absorpt_correction_type    multiscan
_exptl_absorpt_correction_T_min   0.981
_exptl_absorpt_correction_T_max   1.043
_exptl_absorpt_process_details    'Sortav Blessing (1995)'

_exptl_special_details
;
?
;


_diffrn_ambient_temperature       170(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 KappaCCD'
_diffrn_measurement_method        CCD
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          'not applicable'
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             27296
_diffrn_reflns_av_R_equivalents   0.0410
_diffrn_reflns_av_sigmaI/netI     0.0517
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -34
_diffrn_reflns_limit_k_max        34
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.78
_diffrn_reflns_theta_max          27.47
_reflns_number_total              9117
_reflns_number_gt                 6916
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection
;
"Collect" data collection software, Nonius' B.V., 1998.
;
_computing_cell_refinement        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction         
'HKL Denzo and Scalepack (Otwinowski & Minor 1'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Siemens XP'
_computing_publication_material   SHELXL-97

_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^)+(0.0335P)^2^+11.5903P] 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     'methyls rigid, others riding'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          9117
_refine_ls_number_parameters      408
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0664
_refine_ls_R_factor_gt            0.0457
_refine_ls_wR_factor_ref          0.1085
_refine_ls_wR_factor_gt           0.1007
_refine_ls_goodness_of_fit_ref    1.044
_refine_ls_restrained_S_all       1.044
_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
Pt1 Pt -0.5000 0.5000 0.5000 0.02529(7) Uani 1 2 d S . .
P1 P -0.49308(15) 0.57588(5) 0.56772(7) 0.0407(3) Uani 1 1 d . . .
C1 C -0.3053(5) 0.48499(16) 0.5608(3) 0.0313(9) Uani 1 1 d . . .
C2 C -0.1875(4) 0.47839(17) 0.5975(3) 0.0323(9) Uani 1 1 d . . .
C3 C 0.1483(4) 0.46464(16) 0.8592(2) 0.0262(8) Uani 1 1 d . . .
C4 C 0.3137(4) 0.45547(15) 0.8621(2) 0.0283(8) Uani 1 1 d . . .
C5 C 0.4134(5) 0.45006(17) 0.9299(3) 0.0378(10) Uani 1 1 d . . .
H5 H 0.3835 0.4531 0.9830 0.045 Uiso 1 1 calc R . .
C6 C 0.5594(5) 0.4400(2) 0.9171(3) 0.0450(12) Uani 1 1 d . . .
H6 H 0.6293 0.4358 0.9626 0.054 Uiso 1 1 calc R . .
C7 C 0.6039(5) 0.4359(2) 0.8407(3) 0.0438(12) Uani 1 1 d . . .
H7 H 0.7037 0.4288 0.8341 0.053 Uiso 1 1 calc R . .
C8 C 0.5054(5) 0.44222(18) 0.7727(3) 0.0377(10) Uani 1 1 d . . .
H8 H 0.5369 0.4399 0.7198 0.045 Uiso 1 1 calc R . .
C9 C 0.3589(4) 0.45204(15) 0.7840(2) 0.0271(8) Uani 1 1 d . . .
C10 C 0.2302(4) 0.45885(15) 0.7251(2) 0.0258(8) Uani 1 1 d . . .
C11 C 0.2173(4) 0.45941(17) 0.6413(2) 0.0311(9) Uani 1 1 d . . .
H11 H 0.3017 0.4560 0.6125 0.037 Uiso 1 1 calc R . .
C12 C 0.0798(4) 0.46504(17) 0.5997(3) 0.0321(9) Uani 1 1 d . . .
H12 H 0.0703 0.4644 0.5422 0.039 Uiso 1 1 calc R . .
C13 C -0.0461(4) 0.47164(15) 0.6416(2) 0.0278(8) Uani 1 1 d . . .
C14 C -0.0304(4) 0.47230(15) 0.7269(2) 0.0259(8) Uani 1 1 d . . .
H14 H -0.1138 0.4773 0.7561 0.031 Uiso 1 1 calc R . .
C15 C 0.1068(4) 0.46565(15) 0.7681(2) 0.0247(8) Uani 1 1 d . . .
C21 C 0.0726(4) 0.42099(16) 0.9004(2) 0.0305(9) Uani 1 1 d . . .
H21A H 0.1108 0.4198 0.9582 0.037 Uiso 1 1 calc R . .
H21B H -0.0337 0.4283 0.8982 0.037 Uiso 1 1 calc R . .
C22 C 0.0934(5) 0.36936(18) 0.8630(3) 0.0404(11) Uani 1 1 d . . .
H22A H 0.1970 0.3657 0.8516 0.049 Uiso 1 1 calc R . .
H22B H 0.0322 0.3674 0.8107 0.049 Uiso 1 1 calc R . .
C23 C 0.0533(6) 0.32577(19) 0.9167(4) 0.0530(13) Uani 1 1 d . . .
H23A H 0.1130 0.3288 0.9693 0.064 Uiso 1 1 calc R . .
H23B H -0.0506 0.3298 0.9273 0.064 Uiso 1 1 calc R . .
C24 C 0.0731(8) 0.2736(2) 0.8850(4) 0.0736(18) Uani 1 1 d . . .
H24A H -0.0018 0.2676 0.8391 0.088 Uiso 1 1 calc R . .
H24B H 0.0559 0.2490 0.9281 0.088 Uiso 1 1 calc R . .
C25 C 0.2255(9) 0.2640(3) 0.8564(5) 0.091(2) Uani 1 1 d . . .
H25A H 0.2292 0.2283 0.8389 0.109 Uiso 1 1 calc R . .
H25B H 0.2349 0.2852 0.8079 0.109 Uiso 1 1 calc R . .
C26 C 0.3551(7) 0.2735(3) 0.9142(5) 0.0746(19) Uani 1 1 d . . .
H26A H 0.3509 0.2508 0.9614 0.090 Uiso 1 1 calc R . .
H26B H 0.3511 0.3087 0.9339 0.090 Uiso 1 1 calc R . .
C27 C 0.5025(9) 0.2652(3) 0.8778(7) 0.114(3) Uani 1 1 d . . .
H27A H 0.5070 0.2296 0.8599 0.137 Uiso 1 1 calc R . .
H27B H 0.5037 0.2868 0.8290 0.137 Uiso 1 1 calc R . .
C28 C 0.6276(10) 0.2755(4) 0.9285(7) 0.129(4) Uani 1 1 d . . .
H28A H 0.6349 0.3120 0.9382 0.193 Uiso 1 1 calc R . .
H28B H 0.7140 0.2639 0.9031 0.193 Uiso 1 1 calc R . .
H28C H 0.6223 0.2579 0.9802 0.193 Uiso 1 1 calc R . .
C31 C 0.1117(5) 0.51523(16) 0.8988(2) 0.0292(9) Uani 1 1 d . . .
H31A H 0.0048 0.5210 0.8896 0.035 Uiso 1 1 calc R . .
H31B H 0.1370 0.5126 0.9580 0.035 Uiso 1 1 calc R . .
C32 C 0.1906(5) 0.56073(16) 0.8674(3) 0.0329(9) Uani 1 1 d . . .
H32A H 0.1838 0.5591 0.8075 0.040 Uiso 1 1 calc R . .
H32B H 0.2956 0.5587 0.8873 0.040 Uiso 1 1 calc R . .
C33 C 0.1306(5) 0.61138(17) 0.8925(3) 0.0375(10) Uani 1 1 d . . .
H33A H 0.0259 0.6138 0.8720 0.045 Uiso 1 1 calc R . .
H33B H 0.1369 0.6132 0.9523 0.045 Uiso 1 1 calc R . .
C34 C 0.2126(5) 0.65574(17) 0.8606(3) 0.0429(11) Uani 1 1 d . . .
H34A H 0.2214 0.6503 0.8021 0.051 Uiso 1 1 calc R . .
H34B H 0.3129 0.6562 0.8883 0.051 Uiso 1 1 calc R . .
C35 C 0.1425(6) 0.70741(19) 0.8714(4) 0.0503(13) Uani 1 1 d . . .
H35A H 0.0404 0.7067 0.8462 0.060 Uiso 1 1 calc R . .
H35B H 0.1392 0.7141 0.9300 0.060 Uiso 1 1 calc R . .
C36 C 0.2244(6) 0.75014(19) 0.8343(4) 0.0526(13) Uani 1 1 d . . .
H36A H 0.3275 0.7496 0.8581 0.063 Uiso 1 1 calc R . .
H36B H 0.2247 0.7437 0.7755 0.063 Uiso 1 1 calc R . .
C37 C 0.1624(7) 0.8025(2) 0.8460(4) 0.0653(16) Uani 1 1 d . . .
H37A H 0.1674 0.8099 0.9048 0.078 Uiso 1 1 calc R . .
H37B H 0.0579 0.8028 0.8248 0.078 Uiso 1 1 calc R . .
C38 C 0.2421(7) 0.8440(2) 0.8044(5) 0.0740(19) Uani 1 1 d . . .
H38A H 0.3456 0.8442 0.8253 0.111 Uiso 1 1 calc R . .
H38B H 0.1980 0.8767 0.8152 0.111 Uiso 1 1 calc R . .
H38C H 0.2342 0.8378 0.7459 0.111 Uiso 1 1 calc R . .
C41 C -0.3471(5) 0.6171(2) 0.5333(3) 0.0501(13) Uani 1 1 d . . .
H41A H -0.3225 0.6433 0.5750 0.060 Uiso 1 1 calc R . .
H41B H -0.2582 0.5965 0.5286 0.060 Uiso 1 1 calc R . .
C42 C -0.3872(5) 0.64244(19) 0.4548(3) 0.0453(12) Uani 1 1 d . . .
H42A H -0.4660 0.6672 0.4620 0.054 Uiso 1 1 calc R . .
H42B H -0.4274 0.6168 0.4153 0.054 Uiso 1 1 calc R . .
C43 C -0.2620(8) 0.6697(2) 0.4193(4) 0.0724(18) Uani 1 1 d . . .
H43A H -0.2187 0.6939 0.4603 0.087 Uiso 1 1 calc R . .
H43B H -0.1855 0.6445 0.4100 0.087 Uiso 1 1 calc R . .
C44 C -0.2986(10) 0.6971(4) 0.3439(6) 0.113(3) Uani 1 1 d . . .
H44A H -0.3292 0.6731 0.3006 0.169 Uiso 1 1 calc R . .
H44B H -0.2124 0.7158 0.3296 0.169 Uiso 1 1 calc R . .
H44C H -0.3786 0.7208 0.3509 0.169 Uiso 1 1 calc R . .
C51 C -0.6514(5) 0.6159(2) 0.5614(3) 0.0472(12) Uani 1 1 d . . .
H51A H -0.6217 0.6497 0.5827 0.057 Uiso 1 1 calc R . .
H51B H -0.6874 0.6200 0.5037 0.057 Uiso 1 1 calc R . .
C52 C -0.7749(5) 0.5970(2) 0.6065(3) 0.0520(14) Uani 1 1 d . . .
H52A H -0.7369 0.5894 0.6630 0.062 Uiso 1 1 calc R . .
H52B H -0.8121 0.5650 0.5813 0.062 Uiso 1 1 calc R . .
C53 C -0.9038(6) 0.6347(2) 0.6076(4) 0.0642(16) Uani 1 1 d . . .
H53A H -0.8647 0.6678 0.6273 0.077 Uiso 1 1 calc R . .
H53B H -0.9483 0.6395 0.5514 0.077 Uiso 1 1 calc R . .
C54 C -1.0176(7) 0.6189(3) 0.6581(4) 0.0770(19) Uani 1 1 d . . .
H54A H -1.0719 0.5903 0.6323 0.116 Uiso 1 1 calc R . .
H54B H -1.0850 0.6471 0.6644 0.116 Uiso 1 1 calc R . .
H54C H -0.9725 0.6086 0.7114 0.116 Uiso 1 1 calc R . .
C61 C -0.4389(5) 0.5677(2) 0.6778(3) 0.0512(13) Uani 1 1 d . . .
H61A H -0.5131 0.5458 0.7000 0.061 Uiso 1 1 calc R . .
H61B H -0.3450 0.5490 0.6834 0.061 Uiso 1 1 calc R . .
C62 C -0.4207(6) 0.6137(2) 0.7306(3) 0.0559(14) Uani 1 1 d . . .
H62A H -0.5162 0.6312 0.7305 0.067 Uiso 1 1 calc R . .
H62B H -0.3510 0.6371 0.7079 0.067 Uiso 1 1 calc R . .
C63 C -0.3656(8) 0.6008(3) 0.8162(4) 0.080(2) Uani 1 1 d . . .
H63A H -0.2735 0.5813 0.8156 0.096 Uiso 1 1 calc R . .
H63B H -0.4385 0.5789 0.8396 0.096 Uiso 1 1 calc R . .
C64 C -0.3374(9) 0.6465(4) 0.8703(4) 0.102(3) Uani 1 1 d . . .
H64A H -0.2567 0.6664 0.8515 0.154 Uiso 1 1 calc R . .
H64B H -0.3112 0.6355 0.9261 0.154 Uiso 1 1 calc R . .
H64C H -0.4260 0.6674 0.8682 0.154 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.01929(11) 0.03463(12) 0.02137(11) -0.00253(10) -0.00121(7) 0.00037(9)
P1 0.0546(8) 0.0380(7) 0.0307(6) -0.0049(5) 0.0098(5) -0.0019(6)
C1 0.028(2) 0.037(2) 0.028(2) 0.0015(17) 0.0017(17) -0.0034(17)
C2 0.027(2) 0.039(2) 0.030(2) 0.0041(19) -0.0016(17) -0.0038(18)
C3 0.0235(19) 0.032(2) 0.0222(19) 0.0013(16) -0.0009(15) 0.0005(16)
C4 0.026(2) 0.027(2) 0.031(2) -0.0030(17) -0.0023(16) -0.0010(16)
C5 0.036(2) 0.044(3) 0.031(2) -0.0047(19) -0.0077(18) 0.0023(19)
C6 0.032(2) 0.056(3) 0.043(3) -0.003(2) -0.018(2) 0.003(2)
C7 0.022(2) 0.057(3) 0.051(3) -0.010(2) -0.0047(19) 0.004(2)
C8 0.026(2) 0.047(3) 0.039(3) -0.010(2) -0.0007(18) 0.0013(19)
C9 0.0208(19) 0.031(2) 0.029(2) -0.0045(17) -0.0004(15) -0.0001(15)
C10 0.0212(19) 0.028(2) 0.028(2) -0.0038(16) -0.0011(15) 0.0004(15)
C11 0.024(2) 0.046(3) 0.024(2) -0.0023(18) 0.0057(16) 0.0021(17)
C12 0.030(2) 0.041(2) 0.024(2) 0.0005(18) 0.0000(16) -0.0015(18)
C13 0.0235(19) 0.031(2) 0.028(2) 0.0022(17) -0.0044(15) -0.0014(16)
C14 0.0187(18) 0.029(2) 0.030(2) 0.0004(16) 0.0027(15) 0.0003(15)
C15 0.0236(19) 0.028(2) 0.0220(19) -0.0002(15) 0.0011(15) 0.0004(15)
C21 0.028(2) 0.034(2) 0.029(2) 0.0041(17) -0.0003(16) -0.0012(17)
C22 0.045(3) 0.039(3) 0.036(3) 0.001(2) -0.002(2) -0.005(2)
C23 0.050(3) 0.038(3) 0.072(4) 0.008(3) 0.011(3) -0.011(2)
C24 0.075(4) 0.062(4) 0.081(5) 0.010(3) -0.007(4) -0.013(3)
C25 0.098(6) 0.055(4) 0.122(7) -0.001(4) 0.025(5) 0.002(4)
C26 0.057(4) 0.062(4) 0.103(5) 0.024(4) -0.001(4) -0.004(3)
C27 0.072(5) 0.087(6) 0.183(10) -0.019(6) 0.009(6) 0.012(4)
C28 0.093(7) 0.119(8) 0.171(10) -0.034(7) -0.005(7) -0.017(6)
C31 0.030(2) 0.035(2) 0.023(2) -0.0043(16) 0.0052(16) 0.0003(16)
C32 0.035(2) 0.034(2) 0.031(2) -0.0034(18) 0.0061(18) -0.0010(18)
C33 0.039(2) 0.038(2) 0.037(2) -0.005(2) 0.0073(19) 0.001(2)
C34 0.044(3) 0.036(3) 0.049(3) -0.005(2) 0.007(2) -0.001(2)
C35 0.050(3) 0.037(3) 0.066(4) -0.007(2) 0.014(3) -0.003(2)
C36 0.055(3) 0.036(3) 0.067(4) -0.005(2) 0.008(3) -0.005(2)
C37 0.066(4) 0.039(3) 0.091(5) -0.003(3) 0.007(3) 0.003(3)
C38 0.070(4) 0.038(3) 0.111(6) 0.014(3) -0.005(4) -0.003(3)
C41 0.035(3) 0.059(3) 0.056(3) -0.010(3) 0.000(2) -0.005(2)
C42 0.036(3) 0.045(3) 0.057(3) -0.001(2) 0.013(2) 0.001(2)
C43 0.098(5) 0.053(4) 0.070(4) -0.001(3) 0.030(4) 0.004(3)
C44 0.104(6) 0.116(7) 0.124(8) 0.046(6) 0.047(6) -0.003(5)
C51 0.041(3) 0.051(3) 0.049(3) 0.000(2) 0.002(2) 0.004(2)
C52 0.031(3) 0.074(4) 0.048(3) 0.012(3) -0.009(2) -0.008(2)
C53 0.055(4) 0.061(4) 0.074(4) 0.000(3) -0.005(3) 0.008(3)
C54 0.057(4) 0.088(5) 0.087(5) -0.011(4) 0.008(3) 0.011(3)
C61 0.036(3) 0.062(3) 0.053(3) -0.014(3) -0.012(2) 0.006(2)
C62 0.048(3) 0.069(4) 0.050(3) -0.015(3) 0.002(2) 0.002(3)
C63 0.068(4) 0.123(6) 0.046(4) -0.006(4) -0.014(3) -0.001(4)
C64 0.099(6) 0.140(8) 0.065(5) -0.043(5) -0.009(4) -0.007(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.007(4) . ?
Pt1 C1 2.007(4) 3_466 ?
Pt1 P1 2.2987(12) . ?
Pt1 P1 2.2987(12) 3_466 ?
P1 C51 1.791(5) . ?
P1 C41 1.856(5) . ?
P1 C61 1.859(5) . ?
C1 C2 1.202(6) . ?
C2 C13 1.440(5) . ?
C3 C15 1.523(5) . ?
C3 C4 1.531(5) . ?
C3 C21 1.539(6) . ?
C3 C31 1.541(6) . ?
C4 C5 1.389(6) . ?
C4 C9 1.398(6) . ?
C5 C6 1.399(6) . ?
C6 C7 1.371(7) . ?
C7 C8 1.387(6) . ?
C8 C9 1.397(6) . ?
C9 C10 1.472(5) . ?
C10 C11 1.382(5) . ?
C10 C15 1.403(5) . ?
C11 C12 1.389(6) . ?
C12 C13 1.409(6) . ?
C13 C14 1.408(6) . ?
C14 C15 1.387(5) . ?
C21 C22 1.519(6) . ?
C22 C23 1.522(7) . ?
C23 C24 1.494(8) . ?
C24 C25 1.536(10) . ?
C25 C26 1.478(10) . ?
C26 C27 1.544(10) . ?
C27 C28 1.385(11) . ?
C31 C32 1.520(6) . ?
C32 C33 1.521(6) . ?
C33 C34 1.515(6) . ?
C34 C35 1.528(7) . ?
C35 C36 1.518(7) . ?
C36 C37 1.516(7) . ?
C37 C38 1.518(8) . ?
C41 C42 1.480(7) . ?
C42 C43 1.517(8) . ?
C43 C44 1.457(10) . ?
C51 C52 1.498(7) . ?
C52 C53 1.548(8) . ?
C53 C54 1.457(9) . ?
C61 C62 1.498(7) . ?
C62 C63 1.502(8) . ?
C63 C64 1.514(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 180.000(1) . 3_466 ?
C1 Pt1 P1 86.79(13) . . ?
C1 Pt1 P1 93.21(13) 3_466 . ?
C1 Pt1 P1 93.21(13) . 3_466 ?
C1 Pt1 P1 86.79(13) 3_466 3_466 ?
P1 Pt1 P1 180.00(3) . 3_466 ?
C51 P1 C41 103.7(3) . . ?
C51 P1 C61 105.5(2) . . ?
C41 P1 C61 103.6(2) . . ?
C51 P1 Pt1 120.12(19) . . ?
C41 P1 Pt1 110.64(18) . . ?
C61 P1 Pt1 111.78(18) . . ?
C2 C1 Pt1 176.9(4) . . ?
C1 C2 C13 178.8(5) . . ?
C15 C3 C4 101.0(3) . . ?
C15 C3 C21 111.8(3) . . ?
C4 C3 C21 110.6(3) . . ?
C15 C3 C31 111.2(3) . . ?
C4 C3 C31 112.2(3) . . ?
C21 C3 C31 109.8(3) . . ?
C5 C4 C9 120.9(4) . . ?
C5 C4 C3 128.2(4) . . ?
C9 C4 C3 110.9(3) . . ?
C4 C5 C6 117.7(4) . . ?
C7 C6 C5 121.6(4) . . ?
C6 C7 C8 121.0(4) . . ?
C7 C8 C9 118.4(4) . . ?
C8 C9 C4 120.4(4) . . ?
C8 C9 C10 131.0(4) . . ?
C4 C9 C10 108.6(3) . . ?
C11 C10 C15 120.7(3) . . ?
C11 C10 C9 131.1(4) . . ?
C15 C10 C9 108.2(3) . . ?
C10 C11 C12 119.4(4) . . ?
C11 C12 C13 121.0(4) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 C2 120.8(4) . . ?
C12 C13 C2 120.3(4) . . ?
C15 C14 C13 119.9(3) . . ?
C14 C15 C10 120.1(4) . . ?
C14 C15 C3 128.6(3) . . ?
C10 C15 C3 111.2(3) . . ?
C22 C21 C3 114.6(4) . . ?
C21 C22 C23 113.4(4) . . ?
C24 C23 C22 116.9(5) . . ?
C23 C24 C25 113.8(5) . . ?
C26 C25 C24 118.1(7) . . ?
C25 C26 C27 113.8(7) . . ?
C28 C27 C26 116.1(9) . . ?
C32 C31 C3 114.4(3) . . ?
C31 C32 C33 114.2(3) . . ?
C34 C33 C32 112.6(4) . . ?
C33 C34 C35 115.2(4) . . ?
C36 C35 C34 113.0(4) . . ?
C37 C36 C35 115.1(5) . . ?
C36 C37 C38 113.6(5) . . ?
C42 C41 P1 114.1(3) . . ?
C41 C42 C43 114.8(5) . . ?
C44 C43 C42 116.5(6) . . ?
C52 C51 P1 114.7(4) . . ?
C51 C52 C53 113.7(5) . . ?
C54 C53 C52 114.1(5) . . ?
C62 C61 P1 119.0(4) . . ?
C61 C62 C63 112.2(5) . . ?
C62 C63 C64 113.8(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
C1 Pt1 P1 C51 -170.7(2) . . . . ?
C1 Pt1 P1 C51 9.3(2) 3_466 . . . ?
P1 Pt1 P1 C51 -170(100) 3_466 . . . ?
C1 Pt1 P1 C41 68.5(2) . . . . ?
C1 Pt1 P1 C41 -111.5(2) 3_466 . . . ?
P1 Pt1 P1 C41 70(100) 3_466 . . . ?
C1 Pt1 P1 C61 -46.3(2) . . . . ?
C1 Pt1 P1 C61 133.7(2) 3_466 . . . ?
P1 Pt1 P1 C61 -45(100) 3_466 . . . ?
C1 Pt1 C1 C2 71(100) 3_466 . . . ?
P1 Pt1 C1 C2 -26(7) . . . . ?
P1 Pt1 C1 C2 154(7) 3_466 . . . ?
Pt1 C1 C2 C13 -3(27) . . . . ?
C15 C3 C4 C5 -178.9(4) . . . . ?
C21 C3 C4 C5 -60.4(6) . . . . ?
C31 C3 C4 C5 62.6(6) . . . . ?
C15 C3 C4 C9 0.2(4) . . . . ?
C21 C3 C4 C9 118.7(4) . . . . ?
C31 C3 C4 C9 -118.3(4) . . . . ?
C9 C4 C5 C6 -1.4(7) . . . . ?
C3 C4 C5 C6 177.6(4) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C7 C8 C9 C4 0.1(7) . . . . ?
C7 C8 C9 C10 -178.0(4) . . . . ?
C5 C4 C9 C8 1.1(6) . . . . ?
C3 C4 C9 C8 -178.1(4) . . . . ?
C5 C4 C9 C10 179.5(4) . . . . ?
C3 C4 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 -2.8(8) . . . . ?
C4 C9 C10 C11 179.0(4) . . . . ?
C8 C9 C10 C15 177.4(4) . . . . ?
C4 C9 C10 C15 -0.9(5) . . . . ?
C15 C10 C11 C12 -2.2(6) . . . . ?
C9 C10 C11 C12 177.9(4) . . . . ?
C10 C11 C12 C13 1.9(7) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C11 C12 C13 C2 178.8(4) . . . . ?
C1 C2 C13 C14 88(21) . . . . ?
C1 C2 C13 C12 -91(21) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C2 C13 C14 C15 179.9(4) . . . . ?
C13 C14 C15 C10 0.7(6) . . . . ?
C13 C14 C15 C3 -179.5(4) . . . . ?
C11 C10 C15 C14 1.0(6) . . . . ?
C9 C10 C15 C14 -179.2(4) . . . . ?
C11 C10 C15 C3 -178.8(4) . . . . ?
C9 C10 C15 C3 1.0(5) . . . . ?
C4 C3 C15 C14 179.4(4) . . . . ?
C21 C3 C15 C14 61.8(5) . . . . ?
C31 C3 C15 C14 -61.3(5) . . . . ?
C4 C3 C15 C10 -0.8(4) . . . . ?
C21 C3 C15 C10 -118.4(4) . . . . ?
C31 C3 C15 C10 118.4(4) . . . . ?
C15 C3 C21 C22 52.6(5) . . . . ?
C4 C3 C21 C22 -59.2(5) . . . . ?
C31 C3 C21 C22 176.5(3) . . . . ?
C3 C21 C22 C23 164.8(4) . . . . ?
C21 C22 C23 C24 -179.0(5) . . . . ?
C22 C23 C24 C25 51.2(8) . . . . ?
C23 C24 C25 C26 55.3(9) . . . . ?
C24 C25 C26 C27 -177.0(6) . . . . ?
C25 C26 C27 C28 177.6(8) . . . . ?
C15 C3 C31 C32 -60.4(4) . . . . ?
C4 C3 C31 C32 51.9(5) . . . . ?
C21 C3 C31 C32 175.4(3) . . . . ?
C3 C31 C32 C33 167.4(4) . . . . ?
C31 C32 C33 C34 179.6(4) . . . . ?
C32 C33 C34 C35 170.2(4) . . . . ?
C33 C34 C35 C36 -176.8(5) . . . . ?
C34 C35 C36 C37 -177.9(5) . . . . ?
C35 C36 C37 C38 -177.0(6) . . . . ?
C51 P1 C41 C42 -51.7(4) . . . . ?
C61 P1 C41 C42 -161.7(4) . . . . ?
Pt1 P1 C41 C42 78.4(4) . . . . ?
P1 C41 C42 C43 -170.9(4) . . . . ?
C41 C42 C43 C44 -177.2(6) . . . . ?
C41 P1 C51 C52 -164.2(4) . . . . ?
C61 P1 C51 C52 -55.6(5) . . . . ?
Pt1 P1 C51 C52 71.7(4) . . . . ?
P1 C51 C52 C53 174.0(4) . . . . ?
C51 C52 C53 C54 -174.1(5) . . . . ?
C51 P1 C61 C62 -51.1(5) . . . . ?
C41 P1 C61 C62 57.6(5) . . . . ?
Pt1 P1 C61 C62 176.7(4) . . . . ?
P1 C61 C62 C63 -175.6(4) . . . . ?
C61 C62 C63 C64 176.6(6) . . . . ?

_diffrn_measured_fraction_theta_max    0.994
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    2.119
_refine_diff_density_min   -1.346
_refine_diff_density_rms    0.095


###END