# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/1953

#============================================================
data_global
#============================================================
 
# 0. AUDIT DETAILS
 
_audit_creation_date                 ' 1999'
_audit_creation_method               'SHELX-97'
_audit_update_record
;
 ?
;
 
#============================================================
 
# 1. SUBMISSION DETAILS
 

_publ_contact_author_name            'Prof. F. Gordon A. Stone'   
_publ_contact_author_address             
; 
Department of Chemistry
Baylor University
PO Box 97348
Waco
TX, 76798-7348
;
 
_publ_contact_author_email           Gordon_Stone@baylor.edu
_publ_contact_author_fax             '254 710 2403'
_publ_contact_author_phone           '254 710 4427'
 
_publ_requested_journal              'J. Chem. Soc., Dalton Trans.'
# if Acta Crystallographica C - Publication choice FI FM FO CI CM CO AD
_publ_requested_category             ?
_publ_requested_coeditor_name        ?
 
_publ_contact_letter                # Include date of submission
;
Please consider this CIF submission for publication in as a
Regular Structural Paper "journal". 
Manuscript number: 
Title: Synthesis of rhenium-platinum complexes bearing
carbaborane ligands and their unusual dynamic behaviour.
Date of submission 3/10/00
;
 
#============================================================
 
# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)
 
_journal_date_recd_electronic        ?
 
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
 
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
 
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
 
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
 
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
 
 
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?
 
 
#============================================================
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
;
 ?
;
_publ_section_title_footnote
;
 ?
;
 
# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.
 
# add authors in order from front of paper remove ? from the next 3 lines e.g.
 
loop_
_publ_author_name
_publ_author_address

 'Stone, F Gordon A' 
; 
  Department of Chemistry
  Baylor University
  Waco
  TX, 76798-7348
  USA
;
'Ellis, Dianne, D'
;
  Department of Chemistry
  Baylor University
  Waco
  TX, 76798-7348
  USA
;
'Jelliss, Paul A'
;
  Department of Chemistry
  Baylor University
  Waco
  TX, 76798-7348
  USA
;

#============================================================
 
# 4. TEXT
 
_publ_section_synopsis
;
 ?
;
_publ_section_abstract
;
 ?
;
 
# Insert blank lines between paragraphs
 
_publ_section_comment
;
 ?
;
_publ_section_exptl_prep
;
 Crystals of 2b were grown by evaporation from a CH~2~Cl~2~ solution,
while those of 3a were grown by diffusion of light petroleum into a
CH~2~Cl~2~ solution of the complex.
;
_publ_section_exptl_refinement
; 
Data for 2b were collected on a Siemens SMART CCD area-detector
three-circle diffractometer. The unit cell dimensions for 2b were
determined from the data set, using reflections taken from three sets
of 30 frames (at 0.3\% steps in \w) each at 10 seconds exposure. For
2b a sphere of data for four settings of \p narrow data "frames" was
scanned. The crystal-to-detector distance was 4.944 cm. The crystal
decomposed before the data collection could be completed and the raw
data was corrected accordingly. There was still substantial redundancy
in the dataset allowing empirical absorption corrections SADABS,
Sheldrick, 1996, to be applied using multiple measurements of
equivalent reflections. The data frames were integrated using the
SAINT program, Bruker, 1995.
For 3b diffracted intensities were collected on an Enraf-Nonius CAD-4
operating in the \w scan mode, using graphite-monochromated Mo-K\a
X-radiation. The final unit cell dimensions were determined from the setting
angle values of 25 accurately centered reflections. The stability of the
crystal during the period of the data collection was monitored by measuring
the intensities of three standard reflections every two hours. Data were
collected at a scan speeds of 5.17\% min^-1^ in \w, with a scan range of
1.15 + 0.35tan\q. The data were corrected for Lorentz, polarization and
X-ray absorption effects, the latter by a semiempirical method based
on azimuthal scans of \y data of several Euclerian angles (\c) near 90\%.
Both structures were solved by conventional direct methods and refined
by full-matrix least squares on all F^2^ data using Siemens SHELXTL.
For the structure of 3a the non-hydrogen atoms were refined with
anisotropic thermal parameters. For 2b all non-hydrogen atoms were
refined anisotropically, with restrictions placed to generate sensible
ellipsoids, with the exception of cage boron atoms B3 and B5 and the
phenyl carbon atom C106 which were refined with isotropic thermal
parameters. All four phenyl rings in this structure were constrained to
be planar. Cage carbon atoms were identified from the magnitudes of
their anisotropic thermal parameters and from a comparison of the bond
lengths to adjacent boron atoms. Hydrogen H4 in 2b was located in
final difference Fourier syntheses but its position was not refined and
its isotropic displacement paramater fixed to 1.5 times the U~iso~
value of the parent boron atom B4. All other hydrogen atoms were
included in calculated positions and allowed to ride on the parent boron
or carbon atoms with isotropic thermal parameters, U~iso~ = 1.2U~iso~
of the parent atom except for the BDH hydrogen atoms in 2b where
U~iso~ = 1.5U~iso~. Large residual peaks due to absorption effects
were located close to the metal centers in both structures. Data were
processedby the SHELXTL program,Bruker, 1995. All calculations
were carried out on Dell PC or on Silicon Graphics Iris, Indigo or Indy
computers.
;
 
# Insert blank lines between references
 
_publ_section_references
;

Siemens (1995). SHELXTL-PC. Version 5.03. Bruker Analytical X-ray Instruments 
Inc. (1995), Madison, Wisconsin, USA.

 Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft,
   The Netherlands.

Harms, K. (1993). XCAD4 A Program to extract intensities from a CAD-4 file.
University of Marburg, Germany.
 
 Sheldrick, G.M. (1997). SHELXL97. Program for crystal structure
   refinement. University of G\\"ottingen, Germany.
 
 Sheldrick, G.M. (1997). SHELXS97. Program for Crystal Structure
   solution. University of G\\"ottingen, Germany.
  
 Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
   Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions
;
 ?
;
_publ_section_acknowledgements
; View of the title compound with the atom numbering scheme
Displacement ellipsoids for non-H atoms are drawn at the 40% probability level
;
 
#============================================================


data_2b

 

_audit_creation_method            SHELXL 

_chemical_name_systematic 

; 

 ? 

; 

_chemical_name_common             ? 

_chemical_formula_moiety          ? 

_chemical_formula_structural      ? 

_chemical_formula_analytical      ? 

_chemical_formula_sum             'C32 H37 B10 Cl2 F4 O3 P2 Pt Re' 

_chemical_formula_weight          1167.85 

_chemical_melting_point           ? 

_chemical_compound_source         ? 

 

loop_ 

 _atom_type_symbol 

 _atom_type_description 

 _atom_type_scat_dispersion_real 

 _atom_type_scat_dispersion_imag 

 _atom_type_scat_source 

 'C'  'C'   0.0033   0.0016 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'H'  'H'   0.0000   0.0000 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'B'  'B'   0.0013   0.0007 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'O'  'O'   0.0106   0.0060 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'F'  'F'   0.0171   0.0103 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'P'  'P'   0.1023   0.0942 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'Re'  'Re'  -1.0185   7.2310 

 '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' 

 'Cl'  'Cl'   0.1484   0.1585 

 '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                    12.122(3) 

_cell_length_b                    13.084(2) 

_cell_length_c                    15.155(3) 

_cell_angle_alpha                 110.42(2) 

_cell_angle_beta                  106.75(2) 

_cell_angle_gamma                 92.59(2) 

_cell_volume                      2128.5(8) 

_cell_formula_units_Z             2 

_cell_measurement_temperature     292(2) 

_cell_measurement_reflns_used     ? 

_cell_measurement_theta_min       ? 

_cell_measurement_theta_max       ? 

 

_exptl_crystal_description        prism 

_exptl_crystal_colour             yellow

_exptl_crystal_size_max           0.55 

_exptl_crystal_size_mid           0.35 

_exptl_crystal_size_min           0.30 

_exptl_crystal_density_meas       ? 

_exptl_crystal_density_diffrn     1.822 

_exptl_crystal_density_method     ? 

_exptl_crystal_F_000              1112 

_exptl_absorpt_coefficient_mu     6.374 

_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)' 

_exptl_absorpt_correction_T_min   ? 

_exptl_absorpt_correction_T_max   ? 

 

_exptl_special_details 

; 

 ? 

; 

 

_diffrn_ambient_temperature       292(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        'Siemens SMART CCD Area Detector' 

_diffrn_measurement_method        '\w rotation with narrow frames' 

_diffrn_standards_number          ? 

_diffrn_standards_interval_count  ? 

_diffrn_standards_interval_time   ? 

_diffrn_standards_decay_%         ? 

_diffrn_reflns_number             8730 

_diffrn_reflns_av_R_equivalents   0.0609 

_diffrn_reflns_av_sigmaI/netI     0.1891 

_diffrn_reflns_limit_h_min        -15 

_diffrn_reflns_limit_h_max        14 

_diffrn_reflns_limit_k_min        -16 

_diffrn_reflns_limit_k_max        16 

_diffrn_reflns_limit_l_min        -6 

_diffrn_reflns_limit_l_max        19 

_diffrn_reflns_theta_min          1.68 

_diffrn_reflns_theta_max          25.00 

_reflns_number_total              6816 

_reflns_number_observed           3467 

_reflns_observed_criterion        >2sigma(I) 

 

_computing_data_collection        ? 

_computing_cell_refinement        ? 

_computing_data_reduction         ? 

_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 

_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 

_computing_molecular_graphics     ? 

_computing_publication_material   ? 

 

_refine_special_details 

; 

 Refinement on F^2^ for ALL reflections except for 2 with very negative F^2^ 

 or flagged by the user for potential systematic errors.  Weighted R-factors 

 wR and all goodnesses 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 observed criterion 

 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 

_atom_sites_solution_primary      direct 

_atom_sites_solution_secondary    difmap 

_atom_sites_solution_hydrogens    geom 

_refine_ls_hydrogen_treatment     constr 

_refine_ls_extinction_method      none 

_refine_ls_extinction_coef        ? 

_refine_ls_number_reflns          6814 

_refine_ls_number_parameters      476 

_refine_ls_number_restraints      282 

_refine_ls_R_factor_all           0.1018 

_refine_ls_R_factor_obs           0.0650 

_refine_ls_wR_factor_all          0.1455 

_refine_ls_wR_factor_obs          0.1311 

_refine_ls_goodness_of_fit_all    0.780 

_refine_ls_goodness_of_fit_obs    1.061 

_refine_ls_restrained_S_all       0.803 

_refine_ls_restrained_S_obs       1.021 

_refine_ls_shift/esd_max          0.489 

_refine_ls_shift/esd_mean         0.015 

 

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_thermal_displace_type 

 _atom_site_occupancy 

 _atom_site_calc_flag 

 _atom_site_refinement_flags 

 _atom_site_disorder_group 

Pt Pt 0.72151(5) 0.71408(5) 0.74091(5) 0.0405(2) Uani 1 d . . 

Re Re 0.63840(6) 0.84517(6) 0.63105(6) 0.0420(2) Uani 1 d . . 

P1 P 0.8226(4) 0.6102(3) 0.8160(3) 0.0430(12) Uani 1 d . . 

P2 P 0.5860(4) 0.6820(4) 0.8087(4) 0.0483(12) Uani 1 d . . 

C1 C 0.7277(18) 0.8803(15) 0.5234(14) 0.072(6) Uani 1 d U . 

H1 H 0.6541(18) 0.8797(15) 0.4604(14) 0.109 Uiso 1 calc R . 

C2 C 0.7719(13) 0.9836(13) 0.6369(14) 0.055(5) Uani 1 d U . 

H2 H 0.7274(13) 1.0561(13) 0.6525(14) 0.082 Uiso 1 calc R . 

B3 B 0.8261(14) 0.9407(14) 0.7308(13) 0.034(4) Uiso 1 d . . 

H3 H 0.8252(14) 0.9799(14) 0.8076(13) 0.051 Uiso 1 calc R . 

B4 B 0.8185(18) 0.7913(15) 0.6602(15) 0.055(6) Uani 1 d U . 

H4 H 0.8590 0.7245 0.7168 0.082 Uiso 1 d . . 

B5 B 0.7499(16) 0.7627(16) 0.5318(14) 0.045(5) Uiso 1 d . . 

H5 H 0.6972(16) 0.6829(16) 0.4779(14) 0.068 Uiso 1 calc R . 

B6 B 0.9020(17) 0.7765(19) 0.5833(15) 0.055(6) Uani 1 d U . 

H6 H 0.9469(17) 0.7045(19) 0.5657(15) 0.082 Uiso 1 calc R . 

B7 B 0.8387(18) 0.8349(17) 0.4934(16) 0.054(6) Uani 1 d U . 

H7 H 0.8409(18) 0.8040(17) 0.4166(16) 0.081 Uiso 1 calc R . 

B8 B 0.8524(18) 0.9771(18) 0.5619(18) 0.066(7) Uani 1 d U . 

H8 H 0.8621(18) 1.0399(18) 0.5307(18) 0.100 Uiso 1 calc R . 

B9 B 0.9165(18) 1.0060(18) 0.6847(16) 0.063(6) Uani 1 d U . 

H9 H 0.9700(18) 1.0872(18) 0.7336(16) 0.094 Uiso 1 calc R . 

B10 B 0.9526(16) 0.8812(18) 0.7000(16) 0.055(6) Uani 1 d U . 

H10 H 1.0298(16) 0.8785(18) 0.7585(16) 0.082 Uiso 1 calc R . 

B11 B 0.9668(20) 0.9083(19) 0.5982(16) 0.069(7) Uani 1 d U . 

H11 H 1.0528(20) 0.9229(19) 0.5901(16) 0.104 Uiso 1 calc R . 

C3 C 0.5391(25) 0.7038(21) 0.5580(13) 0.125(12) Uani 1 d U . 

O3 O 0.4801(11) 0.6177(11) 0.5149(12) 0.087(5) Uani 1 d U . 

C4 C 0.6053(20) 0.9003(17) 0.7270(22) 0.099(9) Uani 1 d U . 

O4 O 0.5811(12) 0.9564(11) 0.8158(13) 0.087(5) Uani 1 d U . 

C5 C 0.4976(16) 0.8990(15) 0.5731(13) 0.058(5) Uiso 1 d . . 

O5 O 0.4182(11) 0.9255(12) 0.5347(12) 0.103(6) Uani 1 d U . 

C6 C 0.7367(16) 0.5569(14) 0.8769(13) 0.062(5) Uani 1 d U . 

H6A H 0.7527(16) 0.4839(14) 0.8736(13) 0.075 Uiso 1 calc R . 

H6B H 0.7576(16) 0.6053(14) 0.9464(13) 0.075 Uiso 1 calc R . 

C7 C 0.6094(13) 0.5513(12) 0.8246(13) 0.048(4) Uani 1 d U . 

H7A H 0.5634(13) 0.5379(12) 0.8635(13) 0.057 Uiso 1 calc R . 

H7B H 0.5845(13) 0.4909(12) 0.7601(13) 0.057 Uiso 1 calc R . 

C101 C 0.9621(18) 0.6777(15) 0.9047(13) 0.071(6) Uani 1 d DU . 

C102 C 1.0217(18) 0.7714(19) 0.9133(14) 0.152(14) Uani 1 d DU . 

H102 H 0.9921(18) 0.8060(19) 0.8693(14) 0.183 Uiso 1 calc R . 

C103 C 1.1336(25) 0.8186(24) 0.9923(22) 0.184(17) Uani 1 d DU . 

H103 H 1.1726(25) 0.8838(24) 0.9964(22) 0.221 Uiso 1 calc R . 

C104 C 1.1806(28) 0.7801(24) 1.0535(19) 0.144(13) Uani 1 d DU . 

H104 H 1.2526(28) 0.8131(24) 1.1022(19) 0.173 Uiso 1 calc R . 

C105 C 1.1268(25) 0.6960(21) 1.0461(21) 0.186(18) Uani 1 d DU . 

H105 H 1.1593(25) 0.6623(21) 1.0902(21) 0.223 Uiso 1 calc R . 

C106 C 1.0098(23) 0.6435(23) 0.9689(19) 0.125(10) Uiso 1 d D . 

H106 H 0.9714(23) 0.5811(23) 0.9700(19) 0.150 Uiso 1 calc R . 

C111 C 0.8564(14) 0.4921(13) 0.7283(12) 0.047(4) Uani 1 d DU . 

C112 C 0.9559(21) 0.4983(21) 0.7050(15) 0.139(12) Uani 1 d DU . 

H112 H 1.0072(21) 0.5649(21) 0.7346(15) 0.167 Uiso 1 calc R . 

C113 C 0.9823(21) 0.4096(22) 0.6394(18) 0.131(11) Uani 1 d DU . 

H113 H 1.0503(21) 0.4165(22) 0.6238(18) 0.157 Uiso 1 calc R . 

C114 C 0.9119(22) 0.3136(19) 0.5978(17) 0.099(8) Uani 1 d DU . 

H114 H 0.9296(22) 0.2516(19) 0.5542(17) 0.118 Uiso 1 calc R . 

C115 C 0.8176(23) 0.3096(19) 0.6204(17) 0.126(11) Uani 1 d DU . 

H115 H 0.7681(23) 0.2420(19) 0.5926(17) 0.151 Uiso 1 calc R . 

C116 C 0.7858(18) 0.3967(21) 0.6817(17) 0.146(13) Uani 1 d DU . 

H116 H 0.7138(18) 0.3893(21) 0.6910(17) 0.175 Uiso 1 calc R . 

C121 C 0.6175(16) 0.7803(14) 0.9338(13) 0.060(5) Uani 1 d DU . 

C122 C 0.7168(16) 0.8579(14) 0.9803(14) 0.078(6) Uani 1 d DU . 

H122 H 0.7664(16) 0.8626(14) 0.9446(14) 0.094 Uiso 1 calc R . 

C123 C 0.7459(19) 0.9302(16) 1.0794(18) 0.096(8) Uani 1 d DU . 

H123 H 0.8133(19) 0.9829(16) 1.1100(18) 0.116 Uiso 1 calc R . 

C124 C 0.6699(25) 0.9202(20) 1.1305(16) 0.105(9) Uani 1 d DU . 

H124 H 0.6878(25) 0.9664(20) 1.1970(16) 0.126 Uiso 1 calc R . 

C125 C 0.5674(24) 0.8427(21) 1.0845(20) 0.096(8) Uani 1 d DU . 

H125 H 0.5166(24) 0.8391(21) 1.1195(20) 0.116 Uiso 1 calc R . 

C126 C 0.5426(18) 0.7733(16) 0.9893(16) 0.074(6) Uani 1 d DU . 

H126 H 0.4757(18) 0.7201(16) 0.9593(16) 0.089 Uiso 1 calc R . 

C131 C 0.4303(14) 0.6684(15) 0.7446(13) 0.059(5) Uani 1 d DU . 

C132 C 0.3676(17) 0.7551(16) 0.7670(14) 0.081(7) Uani 1 d DU . 

H132 H 0.4038(17) 0.8229(16) 0.8177(14) 0.097 Uiso 1 calc R . 

C133 C 0.2510(18) 0.7386(20) 0.7126(17) 0.099(8) Uani 1 d DU . 

H133 H 0.2080(18) 0.7957(20) 0.7270(17) 0.119 Uiso 1 calc R . 

C134 C 0.1979(17) 0.6390(22) 0.6375(19) 0.101(8) Uani 1 d DU . 

H134 H 0.1199(17) 0.6289(22) 0.5994(19) 0.122 Uiso 1 calc R . 

C135 C 0.2614(19) 0.5540(19) 0.6190(17) 0.111(9) Uani 1 d DU . 

H135 H 0.2237(19) 0.4847(19) 0.5718(17) 0.133 Uiso 1 calc R . 

C136 C 0.3725(16) 0.5679(16) 0.6656(15) 0.094(8) Uani 1 d DU . 

H136 H 0.4144(16) 0.5109(16) 0.6466(15) 0.113 Uiso 1 calc R . 

B100 B 0.4575(26) 0.7697(30) 0.2794(24) 0.087(10) Uani 1 d U . 

F1 F 0.3791(21) 0.8246(21) 0.2877(18) 0.243(13) Uani 1 d U . 

F2 F 0.5613(16) 0.8316(14) 0.2982(11) 0.182(9) Uani 1 d U . 

F3 F 0.4843(13) 0.7189(13) 0.3431(11) 0.145(6) Uani 1 d U . 

F4 F 0.4195(13) 0.6949(11) 0.1855(11) 0.129(5) Uani 1 d U . 

C200 C 0.7157(29) 0.6248(29) 1.1816(24) 0.178(14) Uani 1 d U . 

H20A H 0.7388(29) 0.6131(29) 1.2438(24) 0.214 Uiso 1 calc R . 

H20B H 0.6524(29) 0.6675(29) 1.1816(24) 0.214 Uiso 1 calc R . 

Cl1 Cl 0.8296(9) 0.6975(8) 1.1757(7) 0.187(4) Uani 1 d . . 

Cl2 Cl 0.6684(11) 0.5037(9) 1.0883(9) 0.251(6) Uani 1 d . . 

 

loop_ 

 _atom_site_aniso_label 

 _atom_site_aniso_U_11 

 _atom_site_aniso_U_22 

 _atom_site_aniso_U_33 

 _atom_site_aniso_U_23 

 _atom_site_aniso_U_13 

 _atom_site_aniso_U_12 

Pt 0.0379(4) 0.0344(4) 0.0599(5) 0.0279(4) 0.0189(4) 0.0069(3) 

Re 0.0391(4) 0.0335(4) 0.0642(6) 0.0283(4) 0.0199(4) 0.0097(3) 

P1 0.045(3) 0.038(3) 0.048(3) 0.021(2) 0.013(2) 0.003(2) 

P2 0.046(3) 0.037(3) 0.073(3) 0.027(2) 0.027(3) 0.004(2) 

C1 0.098(16) 0.061(14) 0.077(14) 0.051(12) 0.026(12) -0.002(11) 

C2 0.050(10) 0.033(10) 0.111(15) 0.055(11) 0.034(11) 0.007(8) 

B4 0.082(15) 0.028(11) 0.076(15) 0.008(10) 0.072(13) 0.004(10) 

B6 0.047(13) 0.071(16) 0.065(15) 0.029(12) 0.036(12) 0.029(11) 

B7 0.071(15) 0.050(14) 0.066(15) 0.032(12) 0.045(13) 0.022(11) 

B8 0.055(14) 0.061(16) 0.120(21) 0.066(15) 0.038(15) 0.033(12) 

B9 0.057(14) 0.056(15) 0.073(16) 0.018(12) 0.028(13) -0.015(11) 

B10 0.034(11) 0.070(16) 0.080(16) 0.050(13) 0.020(12) 0.011(10) 

B11 0.070(15) 0.071(17) 0.076(16) 0.037(14) 0.029(14) -0.008(13) 

C3 0.204(27) 0.113(20) 0.011(10) -0.011(12) -0.007(14) 0.143(20) 

O3 0.079(9) 0.045(9) 0.113(13) 0.022(9) 0.006(9) -0.010(7) 

C4 0.103(18) 0.037(14) 0.162(25) 0.072(16) 0.012(19) -0.007(12) 

O4 0.089(10) 0.055(10) 0.155(15) 0.066(10) 0.059(11) 0.028(8) 

O5 0.051(8) 0.093(12) 0.156(15) 0.073(11) -0.010(9) 0.004(8) 

C6 0.088(14) 0.053(12) 0.063(12) 0.042(10) 0.025(11) 0.003(10) 

C7 0.051(11) 0.044(11) 0.076(13) 0.039(9) 0.041(10) 0.020(8) 

C101 0.119(18) 0.057(13) 0.069(14) 0.053(11) 0.037(13) 0.043(12) 

C102 0.136(21) 0.204(29) 0.085(17) 0.105(19) -0.050(16) -0.115(21) 

C103 0.170(30) 0.185(33) 0.154(30) 0.060(26) 0.015(25) -0.122(25) 

C104 0.199(32) 0.096(24) 0.091(21) 0.045(18) -0.024(21) -0.020(21) 

C105 0.192(30) 0.066(20) 0.204(33) 0.066(21) -0.087(25) -0.028(19) 

C111 0.041(10) 0.038(11) 0.064(12) 0.017(9) 0.026(10) 0.003(8) 

C112 0.134(23) 0.095(21) 0.160(24) -0.032(18) 0.110(21) -0.003(17) 

C113 0.103(20) 0.080(20) 0.185(28) 0.011(20) 0.061(20) 0.011(16) 

C114 0.112(19) 0.054(16) 0.147(22) 0.023(15) 0.085(18) 0.020(14) 

C115 0.134(23) 0.050(16) 0.150(24) -0.033(15) 0.076(20) -0.025(15) 

C116 0.056(14) 0.115(23) 0.169(26) -0.060(20) 0.040(16) -0.011(14) 

C121 0.068(13) 0.049(12) 0.071(13) 0.024(10) 0.033(11) 0.017(10) 

C122 0.107(17) 0.057(14) 0.069(15) 0.017(12) 0.039(13) -0.014(12) 

C123 0.100(18) 0.083(18) 0.082(17) 0.030(15) -0.002(15) -0.011(14) 

C124 0.149(24) 0.094(21) 0.059(16) 0.008(14) 0.043(17) 0.005(18) 

C125 0.147(24) 0.088(19) 0.106(20) 0.068(17) 0.072(19) 0.056(17) 

C126 0.090(15) 0.051(13) 0.097(17) 0.023(12) 0.059(14) 0.013(11) 

C131 0.044(11) 0.056(13) 0.092(15) 0.028(11) 0.042(11) 0.011(10) 

C132 0.062(14) 0.050(14) 0.140(20) 0.041(13) 0.040(14) 0.001(11) 

C133 0.043(13) 0.087(19) 0.168(24) 0.043(17) 0.040(15) 0.027(12) 

C134 0.036(12) 0.101(21) 0.171(25) 0.067(19) 0.020(15) 0.011(13) 

C135 0.058(15) 0.072(17) 0.152(23) -0.003(16) 0.018(16) 0.003(13) 

C136 0.041(12) 0.056(15) 0.149(21) 0.013(14) 0.013(14) -0.018(10) 

B100 0.081(20) 0.117(26) 0.080(21) 0.077(21) 0.005(17) -0.023(18) 

F1 0.227(24) 0.243(26) 0.271(26) 0.081(20) 0.106(21) 0.142(21) 

F2 0.227(18) 0.174(17) 0.113(11) 0.057(11) 0.026(12) -0.109(15) 

F3 0.146(13) 0.143(14) 0.134(12) 0.088(11) -0.006(10) -0.029(10) 

F4 0.174(14) 0.085(10) 0.106(11) 0.036(9) 0.019(11) -0.008(9) 

C200 0.202(33) 0.168(34) 0.198(32) 0.056(27) 0.131(28) 0.033(27) 

Cl1 0.195(9) 0.173(9) 0.178(8) 0.077(7) 0.036(7) -0.038(7) 

Cl2 0.300(14) 0.164(10) 0.300(14) 0.033(10) 0.200(12) -0.073(10) 

 

_geom_special_details 

; 

 All esds (except the esd in the dihedral angle between two l.s. planes) 

 are estimated using the full covariance matrix.  The cell esds are taken 

 into account individually in the estimation of esds in distances, angles 

 and torsion angles; correlations between esds in cell parameters are only 

 used when they are defined by crystal symmetry.  An approximate (isotropic) 

 treatment of cell esds is used for estimating esds involving l.s. planes. 

; 

 

loop_ 

 _geom_bond_atom_site_label_1 

 _geom_bond_atom_site_label_2 

 _geom_bond_distance 

 _geom_bond_site_symmetry_2 

 _geom_bond_publ_flag 

Pt P1 2.252(4) . ? 

Pt P2 2.268(4) . ? 

Pt B4 2.34(2) . ? 

Pt Re 2.8126(10) . ? 

Re C4 1.56(3) . ? 

Re C3 1.92(3) . ? 

Re C5 1.96(2) . ? 

Re B4 2.29(2) . ? 

Re B5 2.33(2) . ? 

Re C2 2.335(13) . ? 

Re B3 2.34(2) . ? 

Re C1 2.35(2) . ? 

P1 C101 1.78(2) . ? 

P1 C111 1.81(2) . ? 

P1 C6 1.83(2) . ? 

P2 C121 1.80(2) . ? 

P2 C131 1.82(2) . ? 

P2 C7 1.832(14) . ? 

C1 B7 1.61(3) . ? 

C1 B5 1.61(2) . ? 

C1 C2 1.69(2) . ? 

C1 B8 1.74(3) . ? 

C2 B9 1.66(2) . ? 

C2 B3 1.68(2) . ? 

C2 B8 1.68(3) . ? 

B3 B9 1.79(2) . ? 

B3 B10 1.86(3) . ? 

B3 B4 1.86(2) . ? 

B4 B6 1.72(2) . ? 

B4 B10 1.78(3) . ? 

B4 B5 1.77(3) . ? 

B5 B7 1.74(3) . ? 

B5 B6 1.76(3) . ? 

B6 B10 1.73(3) . ? 

B6 B11 1.77(3) . ? 

B6 B7 1.79(3) . ? 

B7 B8 1.76(3) . ? 

B7 B11 1.80(3) . ? 

B8 B9 1.69(3) . ? 

B8 B11 1.75(3) . ? 

B9 B11 1.76(3) . ? 

B9 B10 1.78(3) . ? 

B10 B11 1.75(3) . ? 

C3 O3 1.16(3) . ? 

C4 O4 1.41(3) . ? 

C5 O5 1.11(2) . ? 

C6 C7 1.50(2) . ? 

C101 C106 1.22(3) . ? 

C101 C102 1.34(3) . ? 

C102 C103 1.46(3) . ? 

C103 C104 1.22(3) . ? 

C104 C105 1.21(3) . ? 

C105 C106 1.50(3) . ? 

C111 C116 1.31(2) . ? 

C111 C112 1.36(3) . ? 

C112 C113 1.36(3) . ? 

C113 C114 1.32(3) . ? 

C114 C115 1.29(3) . ? 

C115 C116 1.35(3) . ? 

C121 C122 1.37(2) . ? 

C121 C126 1.42(2) . ? 

C122 C123 1.40(3) . ? 

C123 C124 1.39(3) . ? 

C124 C125 1.40(3) . ? 

C125 C126 1.34(3) . ? 

C131 C132 1.39(2) . ? 

C131 C136 1.41(2) . ? 

C132 C133 1.38(2) . ? 

C133 C134 1.37(3) . ? 

C134 C135 1.38(3) . ? 

C135 C136 1.30(2) . ? 

B100 F1 1.23(4) . ? 

B100 F3 1.33(3) . ? 

B100 F4 1.34(3) . ? 

B100 F2 1.37(3) . ? 

C200 Cl2 1.65(3) . ? 

C200 Cl1 1.68(3) . ? 

 

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 

P1 Pt P2 84.6(2) . . ? 

P1 Pt B4 115.2(6) . . ? 

P2 Pt B4 159.8(5) . . ? 

P1 Pt Re 166.95(11) . . ? 

P2 Pt Re 108.42(12) . . ? 

B4 Pt Re 51.9(5) . . ? 

C4 Re C3 106.7(10) . . ? 

C4 Re C5 81.3(9) . . ? 

C3 Re C5 82.8(7) . . ? 

C4 Re B4 113.9(9) . . ? 

C3 Re B4 100.5(7) . . ? 

C5 Re B4 162.2(7) . . ? 

C4 Re B5 159.0(9) . . ? 

C3 Re B5 82.2(9) . . ? 

C5 Re B5 119.2(7) . . ? 

B4 Re B5 45.1(6) . . ? 

C4 Re C2 103.4(8) . . ? 

C3 Re C2 149.3(9) . . ? 

C5 Re C2 96.1(6) . . ? 

B4 Re C2 72.1(6) . . ? 

B5 Re C2 71.6(7) . . ? 

C4 Re B3 84.6(9) . . ? 

C3 Re B3 146.7(7) . . ? 

C5 Re B3 130.4(7) . . ? 

B4 Re B3 47.2(6) . . ? 

B5 Re B3 78.2(6) . . ? 

C2 Re B3 42.2(6) . . ? 

C4 Re C1 144.0(8) . . ? 

C3 Re C1 107.1(9) . . ? 

C5 Re C1 91.0(7) . . ? 

B4 Re C1 71.3(7) . . ? 

B5 Re C1 40.3(6) . . ? 

C2 Re C1 42.2(6) . . ? 

B3 Re C1 73.9(6) . . ? 

C4 Re Pt 77.7(7) . . ? 

C3 Re Pt 74.8(5) . . ? 

C5 Re Pt 143.1(5) . . ? 

B4 Re Pt 53.4(4) . . ? 

B5 Re Pt 86.7(4) . . ? 

C2 Re Pt 118.1(4) . . ? 

B3 Re Pt 77.4(4) . . ? 

C1 Re Pt 123.3(5) . . ? 

C101 P1 C111 103.2(8) . . ? 

C101 P1 C6 108.7(8) . . ? 

C111 P1 C6 107.1(8) . . ? 

C101 P1 Pt 115.3(6) . . ? 

C111 P1 Pt 111.9(5) . . ? 

C6 P1 Pt 110.2(6) . . ? 

C121 P2 C131 107.5(8) . . ? 

C121 P2 C7 103.7(8) . . ? 

C131 P2 C7 106.7(8) . . ? 

C121 P2 Pt 111.4(6) . . ? 

C131 P2 Pt 121.3(5) . . ? 

C7 P2 Pt 104.7(5) . . ? 

B7 C1 B5 65.4(12) . . ? 

B7 C1 C2 110.5(15) . . ? 

B5 C1 C2 111.2(14) . . ? 

B7 C1 B8 63.1(12) . . ? 

B5 C1 B8 115.7(15) . . ? 

C2 C1 B8 58.7(11) . . ? 

B7 C1 Re 129.9(12) . . ? 

B5 C1 Re 69.0(9) . . ? 

C2 C1 Re 68.3(8) . . ? 

B8 C1 Re 124.6(13) . . ? 

B9 C2 B3 64.7(11) . . ? 

B9 C2 B8 60.8(12) . . ? 

B3 C2 B8 116.6(13) . . ? 

B9 C2 C1 110.2(15) . . ? 

B3 C2 C1 113.5(12) . . ? 

B8 C2 C1 62.2(12) . . ? 

B9 C2 Re 128.6(11) . . ? 

B3 C2 Re 69.0(7) . . ? 

B8 C2 Re 129.1(12) . . ? 

C1 C2 Re 69.5(8) . . ? 

C2 B3 B9 57.1(10) . . ? 

C2 B3 B10 101.0(12) . . ? 

B9 B3 B10 58.6(11) . . ? 

C2 B3 B4 100.6(12) . . ? 

B9 B3 B4 103.3(12) . . ? 

B10 B3 B4 57.2(10) . . ? 

C2 B3 Re 68.8(7) . . ? 

B9 B3 Re 121.6(11) . . ? 

B10 B3 Re 118.3(10) . . ? 

B4 B3 Re 65.1(8) . . ? 

B6 B4 B10 59.2(11) . . ? 

B6 B4 B5 60.3(11) . . ? 

B10 B4 B5 107.7(13) . . ? 

B6 B4 B3 108.9(13) . . ? 

B10 B4 B3 61.4(10) . . ? 

B5 B4 B3 108.4(14) . . ? 

B6 B4 Re 124.5(13) . . ? 

B10 B4 Re 124.4(12) . . ? 

B5 B4 Re 68.5(10) . . ? 

B3 B4 Re 67.7(8) . . ? 

B6 B4 Pt 149.3(13) . . ? 

B10 B4 Pt 133.8(13) . . ? 

B5 B4 Pt 118.4(11) . . ? 

B3 B4 Pt 100.5(9) . . ? 

Re B4 Pt 74.7(5) . . ? 

C1 B5 B7 57.3(11) . . ? 

C1 B5 B6 104.8(14) . . ? 

B7 B5 B6 61.5(11) . . ? 

C1 B5 B4 106.1(14) . . ? 

B7 B5 B4 108.2(13) . . ? 

B6 B5 B4 58.3(10) . . ? 

C1 B5 Re 70.7(10) . . ? 

B7 B5 Re 124.1(12) . . ? 

B6 B5 Re 120.7(12) . . ? 

B4 B5 Re 66.3(9) . . ? 

B4 B6 B10 62.0(11) . . ? 

B4 B6 B5 61.4(11) . . ? 

B10 B6 B5 110.8(15) . . ? 

B4 B6 B11 109.9(15) . . ? 

B10 B6 B11 60.0(12) . . ? 

B5 B6 B11 108.8(15) . . ? 

B4 B6 B7 108.5(14) . . ? 

B10 B6 B7 108.8(16) . . ? 

B5 B6 B7 58.9(11) . . ? 

B11 B6 B7 60.6(12) . . ? 

C1 B7 B5 57.3(11) . . ? 

C1 B7 B8 62.0(11) . . ? 

B5 B7 B8 108.6(15) . . ? 

C1 B7 B6 103.4(14) . . ? 

B5 B7 B6 59.6(11) . . ? 

B8 B7 B6 105.5(15) . . ? 

C1 B7 B11 107.1(16) . . ? 

B5 B7 B11 108.2(14) . . ? 

B8 B7 B11 58.9(12) . . ? 

B6 B7 B11 59.2(11) . . ? 

C2 B8 B9 59.0(12) . . ? 

C2 B8 C1 59.1(11) . . ? 

B9 B8 C1 106.4(15) . . ? 

C2 B8 B11 106.0(15) . . ? 

B9 B8 B11 61.4(12) . . ? 

C1 B8 B11 103.8(14) . . ? 

C2 B8 B7 104.3(14) . . ? 

B9 B8 B7 110.3(15) . . ? 

C1 B8 B7 54.9(11) . . ? 

B11 B8 B7 61.7(12) . . ? 

C2 B9 B8 60.2(12) . . ? 

C2 B9 B11 106.5(15) . . ? 

B8 B9 B11 60.9(13) . . ? 

C2 B9 B10 104.9(13) . . ? 

B8 B9 B10 108.3(16) . . ? 

B11 B9 B10 59.3(12) . . ? 

C2 B9 B3 58.2(10) . . ? 

B8 B9 B3 110.7(14) . . ? 

B11 B9 B3 111.4(15) . . ? 

B10 B9 B3 62.6(11) . . ? 

B6 B10 B11 61.3(12) . . ? 

B6 B10 B4 58.8(11) . . ? 

B11 B10 B4 108.4(15) . . ? 

B6 B10 B9 107.1(15) . . ? 

B11 B10 B9 59.6(12) . . ? 

B4 B10 B9 106.7(14) . . ? 

B6 B10 B3 108.6(13) . . ? 

B11 B10 B3 108.6(15) . . ? 

B4 B10 B3 61.4(10) . . ? 

B9 B10 B3 58.8(10) . . ? 

B8 B11 B10 107.2(17) . . ? 

B8 B11 B9 57.7(13) . . ? 

B10 B11 B9 61.2(13) . . ? 

B8 B11 B6 106.6(15) . . ? 

B10 B11 B6 58.8(12) . . ? 

B9 B11 B6 106.4(15) . . ? 

B8 B11 B7 59.4(12) . . ? 

B10 B11 B7 107.4(15) . . ? 

B9 B11 B7 105.5(16) . . ? 

B6 B11 B7 60.1(11) . . ? 

O3 C3 Re 179.0(16) . . ? 

O4 C4 Re 176.1(16) . . ? 

O5 C5 Re 175.7(19) . . ? 

C7 C6 P1 108.6(11) . . ? 

C6 C7 P2 109.4(11) . . ? 

C106 C101 C102 113.1(25) . . ? 

C106 C101 P1 120.9(21) . . ? 

C102 C101 P1 125.9(15) . . ? 

C101 C102 C103 119.2(22) . . ? 

C104 C103 C102 125.8(30) . . ? 

C105 C104 C103 115.0(34) . . ? 

C104 C105 C106 122.7(29) . . ? 

C101 C106 C105 124.0(29) . . ? 

C116 C111 C112 116.2(20) . . ? 

C116 C111 P1 122.5(16) . . ? 

C112 C111 P1 121.2(15) . . ? 

C113 C112 C111 121.6(25) . . ? 

C114 C113 C112 120.4(28) . . ? 

C115 C114 C113 117.1(25) . . ? 

C114 C115 C116 124.4(24) . . ? 

C111 C116 C115 120.2(23) . . ? 

C122 C121 C126 118.5(18) . . ? 

C122 C121 P2 121.6(16) . . ? 

C126 C121 P2 119.8(15) . . ? 

C121 C122 C123 122.2(20) . . ? 

C124 C123 C122 117.2(21) . . ? 

C125 C124 C123 121.7(22) . . ? 

C126 C125 C124 119.6(24) . . ? 

C125 C126 C121 120.8(21) . . ? 

C132 C131 C136 118.6(17) . . ? 

C132 C131 P2 122.7(15) . . ? 

C136 C131 P2 118.6(15) . . ? 

C133 C132 C131 118.8(19) . . ? 

C134 C133 C132 120.6(20) . . ? 

C133 C134 C135 119.1(20) . . ? 

C136 C135 C134 121.9(22) . . ? 

C135 C136 C131 120.7(21) . . ? 

F1 B100 F3 114.0(30) . . ? 

F1 B100 F4 105.7(25) . . ? 

F3 B100 F4 110.0(28) . . ? 

F1 B100 F2 113.2(32) . . ? 

F3 B100 F2 103.2(21) . . ? 

F4 B100 F2 110.8(26) . . ? 

Cl2 C200 Cl1 112.9(18) . . ? 

 

_refine_diff_density_max    2.047 

_refine_diff_density_min   -1.781 

_refine_diff_density_rms    0.204 


#===END
 
data_3a 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          'C32 H36 B9 Cl2 O3 P2 Pt Re' 
_chemical_formula_structural        ?
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C32 H36 B9 Cl2 O3 P2 Pt Re' 
_chemical_formula_weight          1080.03 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Re'  'Re'  -1.0185   7.2310 
 '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               Triclinic
_symmetry_space_group_name_Hall      '-P 1'
_symmetry_space_group_name_H-M       'P -1'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    11.3019(15) 
_cell_length_b                    13.0493(12) 
_cell_length_c                    15.508(4) 
_cell_angle_alpha                 66.198(14) 
_cell_angle_beta                  80.290(15) 
_cell_angle_gamma                 66.735(10) 
_cell_volume                      1922.4(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       2.77 
_cell_measurement_theta_max       20.72 
 
_exptl_crystal_description        parallelopiped 
_exptl_crystal_colour             orange-yellow 
_exptl_crystal_size_max           0.24 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.866 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1028 
_exptl_absorpt_coefficient_mu     7.035 
_exptl_absorpt_correction_type    'psi-scans'
_exptl_absorpt_correction_T_min   0.56145 
_exptl_absorpt_correction_T_max   0.93746 
_exptl_absorpt_process_details    'XEMP in SHELXTL-PC, (Sheldrick 1990)' 
 
_exptl_special_details 
; 
 Data were collected on an Enraf-Nonius CAD-4 operating in the \w-2\q scan 
mode, using graphite-monochromated Mo-Ka X-radiation. The final unit cell 
dimensions were determined from the setting angle values of 25 accurately 
centered reflections. The stability of the crystal during the period of the 
data collection was monitored by measuring the intensities of three standard 
reflections every two hours. Data were collected at a constant scan speed of 
5.17\% min-1 in \w, with a scan range of 1.15 + 0.34tan\q. The data were 
corrected for Lorentz, polarization and X-ray absorption effects, the latter 
by a semi empirical method based on azimuthal scans of \y data.
; 
  
_diffrn_ambient_temperature       293(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        'Enraf-Nonius' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             5329 
_diffrn_reflns_av_R_equivalents   0.0368 
_diffrn_reflns_av_sigmaI/netI     0.0741 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.83 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              5019 
_reflns_number_observed           3599 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'Enraf Nonius CAD4' 
_computing_cell_refinement        'Enraf Nonius CAD4' 
_computing_data_reduction         'XCAD4 Siemens Software'
_computing_structure_solution     'SHELXS-86 (Siemens, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'XP in SHELXTL-PC (Siemens, 1990)'
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)'  
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 23 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.5597P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4996 
_refine_ls_number_parameters      451 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0841 
_refine_ls_R_factor_obs           0.0523 
_refine_ls_wR_factor_all          0.1256 
_refine_ls_wR_factor_obs          0.1109 
_refine_ls_goodness_of_fit_all    1.129 
_refine_ls_goodness_of_fit_obs    1.230 
_refine_ls_restrained_S_all       1.160 
_refine_ls_restrained_S_obs       1.230 
_refine_ls_shift/esd_max          -0.001 
_refine_ls_shift/esd_mean         0.000 
_refine_diff_density_max          1.936 
_refine_diff_density_min         -1.296 
_refine_diff_density_rms          0.196 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Pt Pt -0.17678(5) -0.02362(5) 0.27156(4) 0.0329(2) Uani 1 d . . 
Re Re 0.02511(6) 0.04061(5) 0.17055(4) 0.0346(2) Uani 1 d . . 
P1 P -0.2506(4) -0.1562(3) 0.3806(3) 0.0352(10) Uani 1 d . . 
P2 P -0.3896(4) 0.1027(4) 0.2400(3) 0.0364(10) Uani 1 d . . 
C3 C -0.0994(15) 0.0526(16) 0.0907(12) 0.051(5) Uani 1 d . . 
O3 O -0.1652(12) 0.0589(12) 0.0384(9) 0.072(4) Uani 1 d . . 
C4 C -0.0773(16) 0.1879(18) 0.1839(12) 0.059(5) Uani 1 d . . 
O4 O -0.1358(13) 0.2784(11) 0.1961(10) 0.081(4) Uani 1 d . . 
C5 C 0.0854(19) 0.1364(17) 0.0545(15) 0.070(6) Uani 1 d . . 
O5 O 0.1241(17) 0.1907(14) -0.0182(11) 0.117(6) Uani 1 d . . 
C6 C -0.4157(15) -0.0768(13) 0.3988(11) 0.045(4) Uani 1 d . . 
H6A H -0.4579(15) -0.1341(13) 0.4320(11) 0.054 Uiso 1 calc R . 
H6B H -0.4214(15) -0.0332(13) 0.4383(11) 0.054 Uiso 1 calc R . 
C7 C -0.4842(14) 0.0091(14) 0.3095(11) 0.044(4) Uani 1 d . . 
H7A H -0.5694(14) 0.0592(14) 0.3228(11) 0.053 Uiso 1 calc R . 
H7B H -0.4937(14) -0.0343(14) 0.2745(11) 0.053 Uiso 1 calc R . 
C1 C 0.2245(13) -0.1085(13) 0.1845(9) 0.034(4) Uani 1 d . . 
H1 H 0.2593(13) -0.0835(13) 0.1110(9) 0.040 Uiso 1 calc R . 
C2 C 0.1161(13) -0.1657(13) 0.2167(10) 0.037(4) Uani 1 d . . 
H2 H 0.0784(13) -0.1848(13) 0.1663(10) 0.044 Uiso 1 calc R . 
B3 B 0.0159(17) -0.1202(14) 0.3016(12) 0.032(4) Uani 1 d . . 
B4 B 0.0915(18) -0.0310(16) 0.3294(12) 0.041(5) Uani 1 d . . 
H4 H 0.0405(18) 0.0374(16) 0.3605(12) 0.049 Uiso 1 calc R . 
B5 B 0.2207(14) -0.0265(14) 0.2485(11) 0.029(4) Uani 1 d . . 
H5 H 0.2530(14) 0.0501(14) 0.2232(11) 0.034 Uiso 1 calc R . 
B6 B 0.3344(16) -0.1708(15) 0.2701(13) 0.040(5) Uani 1 d . . 
H6 H 0.4375(16) -0.1861(15) 0.2563(13) 0.048 Uiso 1 calc R . 
B7 B 0.2692(18) -0.2611(16) 0.2511(14) 0.047(5) Uani 1 d . . 
H7 H 0.3285(18) -0.3344(16) 0.2265(14) 0.056 Uiso 1 calc R . 
B8 B 0.1345(18) -0.2658(16) 0.3285(12) 0.042(5) Uani 1 d . . 
H8 H 0.1041(18) -0.3437(16) 0.3549(12) 0.051 Uiso 1 calc R . 
B9 B 0.1253(14) -0.1826(14) 0.3969(12) 0.030(4) Uani 1 d . . 
H9 H 0.0891(14) -0.2061(14) 0.4700(12) 0.036 Uiso 1 calc R . 
B10 B 0.2528(19) -0.1269(17) 0.3598(14) 0.050(5) Uani 1 d . . 
H10 H 0.3051(19) -0.1156(17) 0.4070(14) 0.061 Uiso 1 calc R . 
B11 B 0.2767(16) -0.2747(18) 0.3695(14) 0.049(5) Uani 1 d . . 
H11 H 0.3378(16) -0.3570(18) 0.4232(14) 0.058 Uiso 1 calc R . 
C101 C -0.1779(13) -0.2351(13) 0.4964(10) 0.033(4) Uani 1 d . . 
C102 C -0.1038(15) -0.3580(15) 0.5309(11) 0.050(4) Uani 1 d . . 
H102 H -0.0938(15) -0.4032(15) 0.4949(11) 0.060 Uiso 1 calc R . 
C103 C -0.0469(18) -0.4118(16) 0.6155(13) 0.063(5) Uani 1 d . . 
H103 H 0.0037(18) -0.4932(16) 0.6372(13) 0.076 Uiso 1 calc R . 
C104 C -0.0647(17) -0.3436(18) 0.6710(12) 0.063(5) Uani 1 d . . 
H104 H -0.0284(17) -0.3810(18) 0.7305(12) 0.076 Uiso 1 calc R . 
C105 C -0.1346(18) -0.2234(17) 0.6380(13) 0.063(5) Uani 1 d . . 
H105 H -0.1436(18) -0.1779(17) 0.6735(13) 0.075 Uiso 1 calc R . 
C106 C -0.1917(15) -0.1704(13) 0.5513(11) 0.042(4) Uani 1 d . . 
H106 H -0.2410(15) -0.0887(13) 0.5292(11) 0.051 Uiso 1 calc R . 
C111 C -0.2557(14) -0.2664(12) 0.3422(10) 0.037(4) Uani 1 d . . 
C112 C -0.3084(16) -0.3531(13) 0.3990(11) 0.049(4) Uani 1 d . . 
H112 H -0.3398(16) -0.3540(13) 0.4586(11) 0.059 Uiso 1 calc R . 
C113 C -0.3152(18) -0.4365(15) 0.3696(14) 0.064(5) Uani 1 d . . 
H113 H -0.3505(18) -0.4930(15) 0.4093(14) 0.076 Uiso 1 calc R . 
C114 C -0.2701(18) -0.4369(16) 0.2820(13) 0.059(5) Uani 1 d . . 
H114 H -0.2756(18) -0.4930(16) 0.2619(13) 0.071 Uiso 1 calc R . 
C115 C -0.2152(17) -0.3518(16) 0.2224(13) 0.064(5) Uani 1 d . . 
H115 H -0.1824(17) -0.3514(16) 0.1631(13) 0.077 Uiso 1 calc R . 
C116 C -0.2119(15) -0.2687(13) 0.2557(12) 0.048(4) Uani 1 d . . 
H116 H -0.1776(15) -0.2112(13) 0.2164(12) 0.057 Uiso 1 calc R . 
C121 C -0.4425(15) 0.2173(12) 0.2890(10) 0.038(4) Uani 1 d . . 
C122 C -0.3610(16) 0.2210(14) 0.3460(10) 0.045(4) Uani 1 d . . 
H122 H -0.2780(16) 0.1637(14) 0.3567(10) 0.054 Uiso 1 calc R . 
C123 C -0.3976(20) 0.3041(16) 0.3860(12) 0.061(5) Uani 1 d . . 
H123 H -0.3415(20) 0.3024(16) 0.4245(12) 0.073 Uiso 1 calc R . 
C124 C -0.5170(20) 0.3895(16) 0.3692(13) 0.059(5) Uani 1 d . . 
H124 H -0.5419(20) 0.4497(16) 0.3934(13) 0.071 Uiso 1 calc R . 
C125 C -0.6008(18) 0.3874(15) 0.3167(15) 0.069(6) Uani 1 d . . 
H125 H -0.6847(18) 0.4432(15) 0.3093(15) 0.083 Uiso 1 calc R . 
C126 C -0.5647(16) 0.3053(14) 0.2747(11) 0.050(4) Uani 1 d . . 
H126 H -0.6222(16) 0.3086(14) 0.2365(11) 0.060 Uiso 1 calc R . 
C131 C -0.4502(14) 0.1819(16) 0.1202(12) 0.048(4) Uani 1 d . . 
C132 C -0.5054(19) 0.1340(20) 0.0782(15) 0.083(7) Uani 1 d . . 
H132 H -0.5216(19) 0.0644(20) 0.1154(15) 0.099 Uiso 1 calc R . 
C133 C -0.5354(22) 0.1846(28) -0.0125(18) 0.103(9) Uani 1 d . . 
H133 H -0.5667(22) 0.1470(28) -0.0381(18) 0.124 Uiso 1 calc R . 
C134 C -0.5214(21) 0.2873(28) -0.0671(16) 0.100(9) Uani 1 d . . 
H134 H -0.5450(21) 0.3232(28) -0.1301(16) 0.120 Uiso 1 calc R . 
C135 C -0.4722(22) 0.3397(20) -0.0302(17) 0.095(7) Uani 1 d . . 
H135 H -0.4627(22) 0.4123(20) -0.0685(17) 0.114 Uiso 1 calc R . 
C136 C -0.4338(18) 0.2856(17) 0.0675(13) 0.064(5) Uani 1 d . . 
H136 H -0.3992(18) 0.3215(17) 0.0926(13) 0.077 Uiso 1 calc R . 
C200 C 0.1773(52) 0.4965(39) 0.0257(29) 0.294(30) Uani 1 d . . 
H20A H 0.1125(52) 0.5442(39) -0.0230(29) 0.352 Uiso 1 calc R . 
H20B H 0.2610(52) 0.4818(39) -0.0053(29) 0.352 Uiso 1 calc R . 
Cl1 Cl 0.1650(13) 0.5809(10) 0.0935(10) 0.246(6) Uani 1 d . . 
Cl2 Cl 0.1609(12) 0.3758(11) 0.0812(8) 0.210(5) Uani 1 d . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Pt 0.0246(4) 0.0331(4) 0.0434(4) -0.0143(3) 0.0004(3) -0.0131(3) 
Re 0.0301(4) 0.0351(4) 0.0379(4) -0.0102(3) 0.0011(3) -0.0153(3) 
P1 0.031(2) 0.036(2) 0.043(3) -0.015(2) 0.004(2) -0.018(2) 
P2 0.027(2) 0.037(2) 0.049(3) -0.020(2) -0.005(2) -0.009(2) 
C3 0.030(10) 0.072(13) 0.055(12) -0.041(10) 0.000(9) -0.004(9) 
O3 0.058(9) 0.106(11) 0.060(9) -0.038(8) -0.007(7) -0.027(8) 
C4 0.031(10) 0.069(13) 0.048(11) 0.005(10) 0.008(9) -0.020(10) 
O4 0.075(10) 0.050(8) 0.103(12) -0.035(8) 0.019(9) -0.009(8) 
C5 0.063(14) 0.052(12) 0.079(15) -0.023(12) -0.023(12) 0.003(11) 
O5 0.146(16) 0.116(13) 0.080(11) 0.000(10) 0.039(11) -0.090(13) 
C6 0.049(11) 0.032(9) 0.057(11) -0.011(8) -0.012(9) -0.020(8) 
C7 0.024(9) 0.075(12) 0.060(11) -0.053(10) 0.019(8) -0.024(9) 
C1 0.026(8) 0.049(10) 0.020(8) -0.009(7) 0.005(7) -0.014(8) 
C2 0.034(9) 0.046(9) 0.033(9) -0.012(8) -0.008(7) -0.015(8) 
B3 0.046(11) 0.035(10) 0.039(11) -0.030(9) 0.025(9) -0.031(9) 
B4 0.054(13) 0.051(12) 0.040(11) -0.031(10) 0.003(9) -0.029(10) 
B5 0.008(8) 0.027(9) 0.041(11) -0.002(8) -0.011(7) -0.004(7) 
B6 0.023(10) 0.046(11) 0.059(13) -0.021(10) -0.013(9) -0.013(9) 
B7 0.043(12) 0.034(11) 0.058(13) -0.018(10) -0.007(10) -0.005(9) 
B8 0.052(13) 0.034(10) 0.040(11) -0.006(9) -0.001(10) -0.023(10) 
B9 0.015(9) 0.041(11) 0.035(10) -0.016(9) 0.002(8) -0.010(8) 
B10 0.051(13) 0.056(13) 0.065(14) -0.024(11) 0.001(11) -0.038(11) 
B11 0.017(10) 0.063(14) 0.055(13) -0.018(11) -0.008(9) -0.006(10) 
C101 0.023(8) 0.036(9) 0.034(9) -0.010(8) 0.009(7) -0.013(7) 
C102 0.050(11) 0.060(12) 0.051(11) -0.023(10) -0.018(9) -0.021(10) 
C103 0.074(14) 0.050(11) 0.070(14) -0.029(11) -0.020(11) -0.012(10) 
C104 0.061(13) 0.082(15) 0.037(11) -0.006(11) -0.025(9) -0.022(12) 
C105 0.071(14) 0.069(14) 0.056(13) -0.017(11) -0.020(11) -0.032(12) 
C106 0.050(11) 0.029(9) 0.048(11) -0.015(8) -0.009(9) -0.010(8) 
C111 0.039(9) 0.035(9) 0.032(9) -0.006(8) -0.006(8) -0.012(8) 
C112 0.068(12) 0.043(10) 0.042(10) -0.011(9) 0.004(9) -0.034(10) 
C113 0.085(15) 0.052(12) 0.072(14) -0.013(10) -0.010(11) -0.049(11) 
C114 0.081(14) 0.061(12) 0.055(12) -0.021(10) -0.015(11) -0.040(11) 
C115 0.070(14) 0.066(13) 0.057(12) -0.029(11) -0.004(10) -0.020(11) 
C116 0.058(12) 0.034(9) 0.060(12) -0.019(9) 0.011(9) -0.029(9) 
C121 0.052(11) 0.029(9) 0.045(10) -0.017(8) 0.006(8) -0.026(8) 
C122 0.048(11) 0.044(10) 0.042(10) -0.012(9) -0.007(8) -0.016(9) 
C123 0.085(16) 0.063(13) 0.049(12) -0.024(11) -0.011(11) -0.032(12) 
C124 0.082(15) 0.044(12) 0.063(13) -0.026(10) 0.017(11) -0.036(12) 
C125 0.052(12) 0.046(12) 0.114(18) -0.037(12) 0.018(12) -0.022(10) 
C126 0.041(11) 0.047(11) 0.057(12) -0.026(9) 0.009(9) -0.009(9) 
C131 0.027(9) 0.069(13) 0.052(11) -0.038(10) 0.005(8) -0.009(9) 
C132 0.074(15) 0.118(19) 0.058(15) -0.026(14) 0.011(12) -0.049(15) 
C133 0.087(19) 0.184(30) 0.075(19) -0.069(20) 0.010(15) -0.068(20) 
C134 0.064(16) 0.180(30) 0.047(15) -0.031(18) -0.025(12) -0.036(18) 
C135 0.074(17) 0.077(16) 0.078(18) -0.006(14) -0.004(14) 0.005(13) 
C136 0.069(14) 0.063(13) 0.065(14) -0.022(11) -0.006(11) -0.027(12) 
C200 0.509(86) 0.251(48) 0.180(41) 0.028(36) -0.008(46) -0.306(59) 
Cl1 0.243(14) 0.159(9) 0.309(16) -0.020(10) -0.088(12) -0.082(10) 
Cl2 0.265(14) 0.213(11) 0.175(10) -0.085(9) 0.001(9) -0.098(11) 
 
_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 B3 2.061(18) . y 
Pt P1 2.202(4) . y 
Pt P2 2.314(4) . y 
Pt Re 2.7583(9) . y 
Re C4 1.89(2) . y 
Re C5 1.93(2) . y 
Re C3 1.95(2) . y 
Re B3 2.28(2) . y 
Re C1 2.296(14) . y 
Re C2 2.307(14) . y 
Re B5 2.373(14) . y 
Re B4 2.39(2) . y 
P1 C6 1.78(2) . ? 
P1 C111 1.788(14) . ? 
P1 C101 1.817(15) . ? 
P2 C121 1.796(14) . ? 
P2 C131 1.82(2) . ? 
P2 C7 1.839(14) . ? 
C3 O3 1.15(2) . y 
C4 O4 1.18(2) . y 
C5 O5 1.18(2) . y 
C6 C7 1.48(2) . ? 
C1 C2 1.59(2) . ? 
C1 B6 1.69(2) . ? 
C1 B5 1.71(2) . ? 
C1 B7 1.73(2) . ? 
C2 B8 1.68(2) . ? 
C2 B7 1.70(2) . ? 
C2 B3 1.72(2) . ? 
B3 B8 1.77(2) . ? 
B3 B9 1.80(2) . ? 
B3 B4 1.89(2) . ? 
B4 B9 1.74(2) . ? 
B4 B5 1.76(2) . ? 
B4 B10 1.77(3) . ? 
B5 B10 1.68(2) . ? 
B5 B6 1.74(2) . ? 
B6 B10 1.70(3) . ? 
B6 B7 1.75(2) . ? 
B6 B11 1.82(3) . ? 
B7 B8 1.78(3) . ? 
B7 B11 1.79(3) . ? 
B8 B9 1.77(2) . ? 
B8 B11 1.77(2) . ? 
B9 B11 1.76(2) . ? 
B9 B10 1.77(2) . ? 
B10 B11 1.78(3) . ? 
C101 C106 1.38(2) . ? 
C101 C102 1.40(2) . ? 
C102 C103 1.35(2) . ? 
C103 C104 1.41(2) . ? 
C104 C105 1.36(2) . ? 
C105 C106 1.38(2) . ? 
C111 C116 1.36(2) . ? 
C111 C112 1.40(2) . ? 
C112 C113 1.37(2) . ? 
C113 C114 1.37(2) . ? 
C114 C115 1.41(2) . ? 
C115 C116 1.39(2) . ? 
C121 C126 1.39(2) . ? 
C121 C122 1.41(2) . ? 
C122 C123 1.35(2) . ? 
C123 C124 1.35(2) . ? 
C124 C125 1.36(2) . ? 
C125 C126 1.37(2) . ? 
C131 C136 1.34(2) . ? 
C131 C132 1.41(2) . ? 
C132 C133 1.33(3) . ? 
C133 C134 1.32(3) . ? 
C134 C135 1.35(3) . ? 
C135 C136 1.45(3) . ? 
C200 Cl2 1.53(3) . ? 
C200 Cl1 1.76(5) . ? 
 
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 
B3 Pt P1 97.0(4) . . y 
B3 Pt P2 173.4(4) . . y 
P1 Pt P2 86.89(15) . . y 
B3 Pt Re 54.2(4) . . y 
P1 Pt Re 150.75(11) . . y 
P2 Pt Re 122.29(10) . . y 
C4 Re C5 85.7(7) . . y 
C4 Re C3 93.5(7) . . y 
C5 Re C3 84.5(8) . . y 
C4 Re B3 112.0(6) . . y 
C5 Re B3 161.0(7) . . y 
C3 Re B3 100.7(7) . . y 
C4 Re C1 147.7(6) . . y 
C5 Re C1 87.8(6) . . y 
C3 Re C1 117.4(6) . . y 
B3 Re C1 73.5(5) . . y 
C4 Re C2 156.1(6) . . y 
C5 Re C2 117.9(6) . . y 
C3 Re C2 92.4(6) . . y 
B3 Re C2 44.1(5) . . y 
C1 Re C2 40.4(5) . . y 
C4 Re B5 105.6(7) . . y 
C5 Re B5 92.5(7) . . y 
C3 Re B5 160.4(6) . . y 
B3 Re B5 76.5(6) . . y 
C1 Re B5 43.1(5) . . y 
C2 Re B5 71.9(5) . . y 
C4 Re B4 87.2(7) . . y 
C5 Re B4 130.6(7) . . y 
C3 Re B4 144.8(7) . . y 
B3 Re B4 47.8(5) . . y 
C1 Re B4 73.3(6) . . y 
C2 Re B4 74.8(5) . . y 
B5 Re B4 43.4(6) . . y 
C4 Re Pt 81.6(5) . . y 
C5 Re Pt 147.9(6) . . y 
C3 Re Pt 67.2(5) . . y 
B3 Re Pt 47.1(4) . . y 
C1 Re Pt 117.8(3) . . y 
C2 Re Pt 79.4(3) . . y 
B5 Re Pt 119.3(4) . . y 
B4 Re Pt 78.2(4) . . y 
C6 P1 C111 103.5(7) . . ? 
C6 P1 C101 106.0(7) . . ? 
C111 P1 C101 107.5(7) . . ? 
C6 P1 Pt 106.5(5) . . ? 
C111 P1 Pt 113.1(5) . . ? 
C101 P1 Pt 118.9(4) . . ? 
C121 P2 C131 104.3(7) . . ? 
C121 P2 C7 101.9(6) . . ? 
C131 P2 C7 108.5(7) . . ? 
C121 P2 Pt 113.7(5) . . ? 
C131 P2 Pt 121.6(5) . . ? 
C7 P2 Pt 105.0(5) . . ? 
O3 C3 Re 174.6(14) . . y 
O4 C4 Re 175.9(17) . . y 
O5 C5 Re 176.8(17) . . y 
C7 C6 P1 112.8(11) . . ? 
C6 C7 P2 108.3(10) . . ? 
C2 C1 B6 110.9(11) . . ? 
C2 C1 B5 112.6(11) . . ? 
B6 C1 B5 61.5(9) . . ? 
C2 C1 B7 61.5(9) . . ? 
B6 C1 B7 61.4(9) . . ? 
B5 C1 B7 112.8(11) . . ? 
C2 C1 Re 70.2(7) . . ? 
B6 C1 Re 128.7(10) . . ? 
B5 C1 Re 70.9(7) . . ? 
B7 C1 Re 128.9(9) . . ? 
C1 C2 B8 112.7(11) . . ? 
C1 C2 B7 63.5(9) . . ? 
B8 C2 B7 63.3(10) . . ? 
C1 C2 B3 111.6(11) . . ? 
B8 C2 B3 62.4(10) . . ? 
B7 C2 B3 116.0(12) . . ? 
C1 C2 Re 69.5(7) . . ? 
B8 C2 Re 126.0(10) . . ? 
B7 C2 Re 130.1(9) . . ? 
B3 C2 Re 67.2(7) . . ? 
C2 B3 B8 57.8(9) . . ? 
C2 B3 B9 101.8(11) . . ? 
B8 B3 B9 59.5(10) . . ? 
C2 B3 B4 104.2(10) . . ? 
B8 B3 B4 105.4(12) . . ? 
B9 B3 B4 56.1(9) . . ? 
C2 B3 Pt 118.4(10) . . ? 
B8 B3 Pt 142.7(10) . . ? 
B9 B3 Pt 139.7(10) . . ? 
B4 B3 Pt 110.9(9) . . ? 
C2 B3 Re 68.8(7) . . ? 
B8 B3 Re 123.2(10) . . ? 
B9 B3 Re 120.3(9) . . ? 
B4 B3 Re 69.2(7) . . ? 
Pt B3 Re 78.7(6) . . ? 
B9 B4 B5 105.2(12) . . ? 
B9 B4 B10 60.8(9) . . ? 
B5 B4 B10 57.0(10) . . ? 
B9 B4 B3 59.1(9) . . ? 
B5 B4 B3 104.1(11) . . ? 
B10 B4 B3 106.1(12) . . ? 
B9 B4 Re 117.5(9) . . ? 
B5 B4 Re 67.8(7) . . ? 
B10 B4 Re 119.0(11) . . ? 
B3 B4 Re 63.1(7) . . ? 
B10 B5 C1 104.9(11) . . ? 
B10 B5 B6 59.6(10) . . ? 
C1 B5 B6 58.5(9) . . ? 
B10 B5 B4 61.7(10) . . ? 
C1 B5 B4 107.2(10) . . ? 
B6 B5 B4 110.2(12) . . ? 
B10 B5 Re 124.0(10) . . ? 
C1 B5 Re 66.1(7) . . ? 
B6 B5 Re 121.5(10) . . ? 
B4 B5 Re 68.8(7) . . ? 
C1 B6 B10 105.1(13) . . ? 
C1 B6 B5 59.9(9) . . ? 
B10 B6 B5 58.5(10) . . ? 
C1 B6 B7 60.5(9) . . ? 
B10 B6 B7 109.6(13) . . ? 
B5 B6 B7 110.8(12) . . ? 
C1 B6 B11 105.6(11) . . ? 
B10 B6 B11 60.7(10) . . ? 
B5 B6 B11 107.9(12) . . ? 
B7 B6 B11 60.0(10) . . ? 
C2 B7 C1 55.0(8) . . ? 
C2 B7 B6 102.9(12) . . ? 
C1 B7 B6 58.0(9) . . ? 
C2 B7 B8 57.8(9) . . ? 
C1 B7 B8 101.7(12) . . ? 
B6 B7 B8 107.4(13) . . ? 
C2 B7 B11 104.6(13) . . ? 
C1 B7 B11 105.2(13) . . ? 
B6 B7 B11 62.0(10) . . ? 
B8 B7 B11 59.6(10) . . ? 
C2 B8 B3 59.8(9) . . ? 
C2 B8 B9 104.6(11) . . ? 
B3 B8 B9 61.2(9) . . ? 
C2 B8 B11 106.0(12) . . ? 
B3 B8 B11 111.0(13) . . ? 
B9 B8 B11 59.6(10) . . ? 
C2 B8 B7 58.9(9) . . ? 
B3 B8 B7 110.1(12) . . ? 
B9 B8 B7 107.0(12) . . ? 
B11 B8 B7 60.4(10) . . ? 
B4 B9 B11 112.6(12) . . ? 
B4 B9 B8 112.4(12) . . ? 
B11 B9 B8 60.3(10) . . ? 
B4 B9 B10 60.4(10) . . ? 
B11 B9 B10 60.7(10) . . ? 
B8 B9 B10 107.6(12) . . ? 
B4 B9 B3 64.8(9) . . ? 
B11 B9 B3 110.1(12) . . ? 
B8 B9 B3 59.4(9) . . ? 
B10 B9 B3 110.1(12) . . ? 
B5 B10 B6 61.8(10) . . ? 
B5 B10 B4 61.3(10) . . ? 
B6 B10 B4 111.7(14) . . ? 
B5 B10 B9 106.9(13) . . ? 
B6 B10 B9 108.3(12) . . ? 
B4 B10 B9 58.8(9) . . ? 
B5 B10 B11 112.2(14) . . ? 
B6 B10 B11 62.8(10) . . ? 
B4 B10 B11 110.0(12) . . ? 
B9 B10 B11 59.3(9) . . ? 
B9 B11 B8 60.0(9) . . ? 
B9 B11 B10 60.0(10) . . ? 
B8 B11 B10 106.8(13) . . ? 
B9 B11 B7 107.0(13) . . ? 
B8 B11 B7 60.0(10) . . ? 
B10 B11 B7 104.5(13) . . ? 
B9 B11 B6 103.9(13) . . ? 
B8 B11 B6 104.6(12) . . ? 
B10 B11 B6 56.4(10) . . ? 
B7 B11 B6 58.0(10) . . ? 
C106 C101 C102 118.4(14) . . ? 
C106 C101 P1 118.6(11) . . ? 
C102 C101 P1 122.9(12) . . ? 
C103 C102 C101 120.9(16) . . ? 
C102 C103 C104 119.4(17) . . ? 
C105 C104 C103 120.6(16) . . ? 
C104 C105 C106 118.9(17) . . ? 
C101 C106 C105 121.7(15) . . ? 
C116 C111 C112 116.5(14) . . ? 
C116 C111 P1 121.8(11) . . ? 
C112 C111 P1 121.6(12) . . ? 
C113 C112 C111 122.1(15) . . ? 
C114 C113 C112 120.2(15) . . ? 
C113 C114 C115 119.8(16) . . ? 
C116 C115 C114 117.4(16) . . ? 
C111 C116 C115 123.9(15) . . ? 
C126 C121 C122 116.0(14) . . ? 
C126 C121 P2 123.0(12) . . ? 
C122 C121 P2 121.0(12) . . ? 
C123 C122 C121 123.1(16) . . ? 
C124 C123 C122 119.0(17) . . ? 
C123 C124 C125 120.0(17) . . ? 
C124 C125 C126 121.6(18) . . ? 
C125 C126 C121 120.2(17) . . ? 
C136 C131 C132 118.4(17) . . ? 
C136 C131 P2 119.0(14) . . ? 
C132 C131 P2 122.5(15) . . ? 
C133 C132 C131 122.5(21) . . ? 
C134 C133 C132 121.1(24) . . ? 
C133 C134 C135 119.2(23) . . ? 
C134 C135 C136 121.6(22) . . ? 
C131 C136 C135 117.1(19) . . ? 
Cl2 C200 Cl1 115.0(26) . . ?