Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Dieter Vogt'
'Huub Kooijman'
'Auke Meetsma'
'Allison M. Mills'
'Rafael Sablong'
'Anthony L. Spek'
'van der Vlugt,Jarl Ivar'

_publ_contact_author_name        'Prof Dieter Vogt'

_publ_contact_author_address     
;
Laboratory for Homogeneous Catalysis
Eindhoven University of Technology
PO Box 513
Den Dolech 2, 5612 AZ
EIndhoven
5600 MB
NETHERLANDS
;
_publ_contact_author_email       D.VOGT@TUE.NL

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Coordination Chemistry and X-Ray Studies with Novel
Sterically Constrained Diphosphonite Ligands
;

data_1
_database_code_CSD               220609

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H64 O5 P2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C55 H64 O5 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         867.06
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===========================================================================
# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   12.2735(6)
_cell_length_b                   14.0431(7)
_cell_length_c                   15.0026(7)
_cell_angle_alpha                79.592(1)
_cell_angle_beta                 73.871(1)
_cell_angle_gamma                89.752(1)
_cell_volume                     2440.3(2)
_cell_formula_units_Z            2

_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    5215
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.57
_cell_special_details            
;
The final unit cell was obtained from the xyz centroids of
5215 reflections after integration using the SAINT software
package (Bruker, 2000).
;
_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            light_yellow
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.37
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000))'
_exptl_absorpt_correction_T_min  0.8280
_exptl_absorpt_correction_T_max  0.9480

#===========================================================================
# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'

_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_detector       
;
CCD area-detector
;
_diffrn_measurement_device_type  
;
Bruker Smart Apex
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_special_details          
;
Crystal into the cold nitrogen stream of the low-temparature
unit (KRYOFLEX, (Bruker, 2000)).
;
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            23323
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         29.80
_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.880

_diffrn_reflns_reduction_process 
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;

# number of unique reflections
_reflns_number_total             12282
_reflns_number_gt                10321
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART, Bruker Version 5.624, 2001'
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'
_computing_structure_solution    
;
DIRDIF-99 (Beurskens et al., 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
PLUTO (Meetsma, 2003)
PLATON (Spek, 1994)
;
_computing_publication_material  'PLATON (Spek, 1990)'

#===========================================================================
# 8. REFINEMENT DATA

_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^)+(0.0673P)^2^+0.3680P] where P==(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         12282
_refine_ls_number_parameters     815
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.053

_vrn_publ_code_void_volume       0.0
_vrn_publ_code_frame_time_sec    5.0
_vrn_publ_code_meas_time_hour    5.5

#===========================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
P1 P Uani 0.17046(3) 0.09320(2) 0.16185(2) 1.000 0.0164(1) . .
P2 P Uani 0.26456(3) 0.32807(2) 0.23420(2) 1.000 0.0190(1) . .
O1 O Uani 0.11488(7) -0.01463(6) 0.16445(6) 1.000 0.0196(2) . .
O2 O Uani 0.29874(7) 0.06210(6) 0.16722(6) 1.000 0.0186(2) . .
O3 O Uani 0.30917(8) 0.40252(6) 0.29254(6) 1.000 0.0225(3) . .
O4 O Uani 0.13204(7) 0.35907(7) 0.25019(6) 1.000 0.0230(3) . .
O5 O Uani 0.30655(7) 0.26062(6) 0.05959(5) 1.000 0.0173(2) . .
C1 C Uani 0.01904(10) -0.05528(9) 0.23552(8) 1.000 0.0176(3) . .
C2 C Uani -0.06724(10) 0.00342(9) 0.27098(8) 1.000 0.0201(3) . .
C3 C Uani -0.16598(11) -0.03719(10) 0.33771(9) 1.000 0.0232(4) . .
C4 C Uani -0.17771(11) -0.13640(10) 0.36849(9) 1.000 0.0249(4) . .
C5 C Uani -0.09063(11) -0.19412(10) 0.33202(9) 1.000 0.0238(3) . .
C6 C Uani 0.01030(10) -0.15671(9) 0.26467(8) 1.000 0.0191(3) . .
C7 C Uani 0.10401(11) -0.22274(9) 0.22399(10) 1.000 0.0249(4) . .
C8 C Uani 0.21599(13) -0.19540(11) 0.24234(13) 1.000 0.0326(4) . .
C9 C Uani 0.12062(14) -0.21486(12) 0.11754(11) 1.000 0.0342(5) . .
C10 C Uani 0.07293(15) -0.32918(10) 0.27105(13) 1.000 0.0370(5) . .
C11 C Uani 0.32384(10) 0.05026(8) 0.25353(8) 1.000 0.0188(3) . .
C12 C Uani 0.23644(12) 0.03853(10) 0.33700(9) 1.000 0.0247(4) . .
C13 C Uani 0.26020(13) 0.02673(11) 0.42317(9) 1.000 0.0305(4) . .
C14 C Uani 0.37157(14) 0.02328(12) 0.42562(10) 1.000 0.0339(4) . .
C15 C Uani 0.45814(12) 0.03319(10) 0.34208(9) 1.000 0.0280(4) . .
C16 C Uani 0.43872(11) 0.04816(8) 0.25320(8) 1.000 0.0199(3) . .
C17 C Uani 0.53716(11) 0.05777(9) 0.16258(9) 1.000 0.0209(3) . .
C18 C Uani 0.65248(12) 0.06160(12) 0.18305(11) 1.000 0.0298(4) . .
C19 C Uani 0.53207(12) 0.15109(11) 0.09291(11) 1.000 0.0299(4) . .
C20 C Uani 0.53203(13) -0.03070(11) 0.11678(11) 1.000 0.0289(4) . .
C21 C Uani 0.20431(10) 0.13272(8) 0.03486(8) 1.000 0.0164(3) . .
C22 C Uani 0.15846(10) 0.08980(9) -0.02429(9) 1.000 0.0197(3) . .
C23 C Uani 0.17736(11) 0.13380(9) -0.11830(9) 1.000 0.0217(3) . .
C24 C Uani 0.24277(11) 0.21953(9) -0.15447(8) 1.000 0.0207(3) . .
C25 C Uani 0.29077(10) 0.26453(8) -0.09775(8) 1.000 0.0169(3) . .
C26 C Uani 0.26730(9) 0.21988(8) -0.00358(8) 1.000 0.0158(3) . .
C27 C Uani 0.37454(10) 0.35198(8) -0.13312(8) 1.000 0.0178(3) . .
C28 C Uani 0.36138(13) 0.41408(10) -0.22428(9) 1.000 0.0254(4) . .
C29 C Uani 0.49487(11) 0.31284(10) -0.15262(9) 1.000 0.0218(3) . .
C30 C Uani 0.35739(10) 0.41018(8) -0.05387(8) 1.000 0.0169(3) . .
C31 C Uani 0.37503(10) 0.51010(9) -0.06742(9) 1.000 0.0202(3) . .
C32 C Uani 0.36095(11) 0.55713(9) 0.00877(9) 1.000 0.0219(3) . .
C33 C Uani 0.32937(11) 0.50492(9) 0.10043(9) 1.000 0.0208(3) . .
C34 C Uani 0.31203(10) 0.40465(8) 0.11708(8) 1.000 0.0176(3) . .
C35 C Uani 0.32643(10) 0.36011(8) 0.03916(8) 1.000 0.0159(3) . .
C36 C Uani 0.36696(10) 0.36595(9) 0.35804(9) 1.000 0.0211(3) . .
C37 C Uani 0.44430(12) 0.29476(11) 0.33839(11) 1.000 0.0332(4) . .
C38 C Uani 0.50428(14) 0.25754(12) 0.40172(14) 1.000 0.0432(6) . .
C39 C Uani 0.48784(15) 0.29267(12) 0.48392(13) 1.000 0.0423(5) . .
C40 C Uani 0.41243(13) 0.36530(11) 0.50216(11) 1.000 0.0321(4) . .
C41 C Uani 0.34907(11) 0.40460(9) 0.44102(8) 1.000 0.0209(3) . .
C42 C Uani 0.27003(11) 0.48738(9) 0.46279(8) 1.000 0.0203(3) . .
C43 C Uani 0.14882(12) 0.46183(11) 0.46222(11) 1.000 0.0278(4) . .
C44 C Uani 0.26226(15) 0.51006(12) 0.56063(10) 1.000 0.0331(4) . .
C45 C Uani 0.31618(13) 0.57927(10) 0.38945(9) 1.000 0.0257(4) . .
C46 C Uani 0.04140(11) 0.30212(9) 0.31429(9) 1.000 0.0228(3) . .
C47 C Uani 0.05389(13) 0.25120(11) 0.39896(9) 1.000 0.0298(4) . .
C48 C Uani -0.03817(14) 0.19906(12) 0.46533(10) 1.000 0.0362(5) . .
C49 C Uani -0.14180(14) 0.19967(11) 0.44630(11) 1.000 0.0367(5) . .
C50 C Uani -0.15265(12) 0.24979(10) 0.36091(11) 1.000 0.0312(4) . .
C51 C Uani -0.06178(11) 0.30193(9) 0.29131(9) 1.000 0.0236(3) . .
C52 C Uani -0.07563(11) 0.35554(9) 0.19659(10) 1.000 0.0253(4) . .
C53 C Uani 0.00337(13) 0.31556(12) 0.11418(10) 1.000 0.0309(4) . .
C54 C Uani -0.19710(14) 0.34267(12) 0.19092(14) 1.000 0.0380(5) . .
C55 C Uani -0.04877(13) 0.46478(10) 0.18392(12) 1.000 0.0310(4) . .
H2 H Uiso -0.0582(12) 0.0724(11) 0.2493(10) 1.000 0.020(4) . .
H3 H Uiso -0.2234(14) 0.0057(12) 0.3580(11) 1.000 0.032(4) . .
H4 H Uiso -0.2435(14) -0.1672(12) 0.4138(11) 1.000 0.030(4) . .
H5 H Uiso -0.1024(14) -0.2649(12) 0.3551(11) 1.000 0.031(4) . .
H8 H Uiso 0.2717(16) -0.2418(13) 0.2203(12) 1.000 0.041(5) . .
H8' H Uiso 0.2069(15) -0.1984(13) 0.3092(13) 1.000 0.042(5) . .
H8" H Uiso 0.2457(14) -0.1322(13) 0.2108(12) 1.000 0.033(4) . .
H9 H Uiso 0.0468(16) -0.2341(13) 0.1024(13) 1.000 0.044(5) . .
H9' H Uiso 0.1789(17) -0.2598(14) 0.0907(14) 1.000 0.051(5) . .
H9" H Uiso 0.1417(16) -0.1507(14) 0.0828(13) 1.000 0.046(5) . .
H10 H Uiso 0.0045(17) -0.3505(14) 0.2615(13) 1.000 0.048(5) . .
H10' H Uiso 0.0644(18) -0.3377(15) 0.3424(16) 1.000 0.060(6) . .
H10" H Uiso 0.1376(17) -0.3662(14) 0.2434(13) 1.000 0.045(5) . .
H12 H Uiso 0.1579(14) 0.0384(12) 0.3367(11) 1.000 0.031(4) . .
H13 H Uiso 0.1990(15) 0.0213(12) 0.4764(13) 1.000 0.038(5) . .
H14 H Uiso 0.3911(16) 0.0126(13) 0.4840(14) 1.000 0.046(5) . .
H15 H Uiso 0.5353(14) 0.0316(12) 0.3447(11) 1.000 0.030(4) . .
H18 H Uiso 0.6611(15) 0.1166(13) 0.2129(12) 1.000 0.038(5) . .
H18' H Uiso 0.7122(14) 0.0700(12) 0.1233(12) 1.000 0.029(4) . .
H18" H Uiso 0.6666(15) 0.0018(14) 0.2216(13) 1.000 0.041(5) . .
H19 H Uiso 0.4646(16) 0.1520(13) 0.0722(12) 1.000 0.040(5) . .
H19' H Uiso 0.6012(15) 0.1593(12) 0.0375(12) 1.000 0.038(4) . .
H19" H Uiso 0.5367(15) 0.2084(14) 0.1216(13) 1.000 0.042(5) . .
H20 H Uiso 0.5408(16) -0.0907(14) 0.1599(13) 1.000 0.043(5) . .
H20' H Uiso 0.5960(15) -0.0276(12) 0.0585(12) 1.000 0.035(4) . .
H20" H Uiso 0.4621(13) -0.0379(11) 0.1023(10) 1.000 0.025(4) . .
H22 H Uiso 0.1115(13) 0.0287(11) 0.0005(10) 1.000 0.022(4) . .
H23 H Uiso 0.1478(13) 0.1050(11) -0.1560(11) 1.000 0.026(4) . .
H24 H Uiso 0.2548(14) 0.2480(12) -0.2194(12) 1.000 0.031(4) . .
H28 H Uiso 0.3745(14) 0.3728(12) -0.2722(12) 1.000 0.031(4) . .
H28' H Uiso 0.4188(14) 0.4686(12) -0.2469(11) 1.000 0.032(4) . .
H28" H Uiso 0.2846(14) 0.4393(11) -0.2154(11) 1.000 0.028(4) . .
H29 H Uiso 0.5065(13) 0.2730(11) -0.0971(11) 1.000 0.025(4) . .
H29' H Uiso 0.5522(13) 0.3674(12) -0.1726(11) 1.000 0.027(4) . .
H29" H Uiso 0.5053(14) 0.2751(12) -0.2028(11) 1.000 0.029(4) . .
H31 H Uiso 0.3981(12) 0.5472(10) -0.1306(10) 1.000 0.018(3) . .
H32 H Uiso 0.3746(14) 0.6267(12) -0.0024(11) 1.000 0.033(4) . .
H33 H Uiso 0.3172(12) 0.5377(11) 0.1570(10) 1.000 0.022(4) . .
H37 H Uiso 0.4530(14) 0.2722(12) 0.2812(12) 1.000 0.036(4) . .
H38 H Uiso 0.5571(17) 0.2056(15) 0.3889(14) 1.000 0.051(5) . .
H39 H Uiso 0.5300(16) 0.2684(14) 0.5258(13) 1.000 0.047(5) . .
H40 H Uiso 0.4044(14) 0.3905(12) 0.5603(12) 1.000 0.035(4) . .
H43 H Uiso 0.1463(13) 0.4526(11) 0.4009(12) 1.000 0.028(4) . .
H43' H Uiso 0.1006(15) 0.5170(13) 0.4790(12) 1.000 0.039(5) . .
H43" H Uiso 0.1155(15) 0.4025(14) 0.5066(13) 1.000 0.043(5) . .
H44 H Uiso 0.2301(17) 0.4514(15) 0.6130(14) 1.000 0.051(5) . .
H44' H Uiso 0.2079(16) 0.5608(13) 0.5725(12) 1.000 0.041(5) . .
H44" H Uiso 0.3360(16) 0.5361(13) 0.5659(13) 1.000 0.043(5) . .
H45 H Uiso 0.3954(16) 0.5981(13) 0.3886(12) 1.000 0.039(5) . .
H45' H Uiso 0.2677(14) 0.6313(13) 0.4034(12) 1.000 0.033(4) . .
H45" H Uiso 0.3183(14) 0.5696(12) 0.3237(12) 1.000 0.033(4) . .
H47 H Uiso 0.1289(15) 0.2538(13) 0.4105(12) 1.000 0.038(5) . .
H48 H Uiso -0.0269(15) 0.1633(13) 0.5237(13) 1.000 0.041(5) . .
H49 H Uiso -0.2074(16) 0.1673(14) 0.4929(13) 1.000 0.044(5) . .
H50 H Uiso -0.2237(15) 0.2474(12) 0.3490(12) 1.000 0.037(5) . .
H53 H Uiso -0.0063(15) 0.3502(12) 0.0532(12) 1.000 0.038(5) . .
H53' H Uiso -0.0157(14) 0.2458(12) 0.1189(11) 1.000 0.031(4) . .
H53" H Uiso 0.0824(15) 0.3212(12) 0.1112(12) 1.000 0.034(4) . .
H54 H Uiso -0.2522(16) 0.3676(13) 0.2408(13) 1.000 0.039(5) . .
H54' H Uiso -0.2211(15) 0.2760(14) 0.1946(12) 1.000 0.038(5) . .
H54" H Uiso -0.2010(16) 0.3747(14) 0.1285(14) 1.000 0.045(5) . .
H55 H Uiso -0.0652(15) 0.4952(13) 0.1270(13) 1.000 0.041(5) . .
H55' H Uiso 0.0286(16) 0.4770(12) 0.1822(12) 1.000 0.038(5) . .
H55" H Uiso -0.0986(16) 0.4881(13) 0.2372(13) 1.000 0.041(5) . .

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
P1 0.0169(1) 0.0158(1) 0.0159(1) -0.0034(1) -0.0034(1) 0.0000(1)
P2 0.0221(2) 0.0205(2) 0.0148(1) -0.0046(1) -0.0050(1) -0.0032(1)
O1 0.0189(4) 0.0165(4) 0.0204(4) -0.0043(3) 0.0001(3) -0.0022(3)
O2 0.0188(4) 0.0218(4) 0.0152(4) -0.0022(3) -0.0056(3) 0.0006(3)
O3 0.0284(5) 0.0236(4) 0.0180(4) -0.0071(3) -0.0086(4) -0.0023(4)
O4 0.0191(4) 0.0272(5) 0.0197(4) -0.0019(3) -0.0022(3) -0.0055(3)
O5 0.0240(4) 0.0143(4) 0.0148(4) -0.0028(3) -0.0075(3) -0.0011(3)
C1 0.0167(5) 0.0204(6) 0.0155(5) -0.0026(4) -0.0046(4) -0.0030(4)
C2 0.0207(6) 0.0213(6) 0.0196(5) -0.0047(4) -0.0071(5) 0.0016(5)
C3 0.0196(6) 0.0320(7) 0.0187(6) -0.0076(5) -0.0049(5) 0.0027(5)
C4 0.0211(6) 0.0334(7) 0.0178(6) -0.0022(5) -0.0029(5) -0.0052(5)
C5 0.0250(6) 0.0248(6) 0.0206(6) 0.0004(5) -0.0075(5) -0.0047(5)
C6 0.0199(6) 0.0196(6) 0.0188(5) -0.0025(4) -0.0077(5) -0.0005(5)
C7 0.0232(6) 0.0175(6) 0.0327(7) -0.0041(5) -0.0062(5) 0.0014(5)
C8 0.0242(7) 0.0235(7) 0.0504(9) -0.0035(6) -0.0133(7) 0.0039(6)
C9 0.0382(8) 0.0307(8) 0.0331(8) -0.0140(6) -0.0042(7) 0.0075(7)
C10 0.0341(8) 0.0183(7) 0.0546(10) -0.0029(6) -0.0083(8) 0.0002(6)
C11 0.0236(6) 0.0166(5) 0.0169(5) -0.0021(4) -0.0075(5) -0.0014(4)
C12 0.0247(6) 0.0270(7) 0.0199(6) -0.0008(5) -0.0046(5) -0.0028(5)
C13 0.0332(8) 0.0381(8) 0.0169(6) -0.0022(5) -0.0033(6) -0.0039(6)
C14 0.0403(8) 0.0438(9) 0.0196(6) -0.0032(6) -0.0135(6) -0.0024(7)
C15 0.0291(7) 0.0328(7) 0.0255(6) -0.0049(5) -0.0135(6) -0.0007(6)
C16 0.0235(6) 0.0165(5) 0.0209(6) -0.0033(4) -0.0082(5) -0.0004(5)
C17 0.0206(6) 0.0200(6) 0.0229(6) -0.0053(4) -0.0068(5) 0.0025(5)
C18 0.0217(7) 0.0360(8) 0.0350(8) -0.0120(6) -0.0099(6) 0.0024(6)
C19 0.0222(7) 0.0282(7) 0.0308(7) 0.0036(5) 0.0008(6) 0.0032(5)
C20 0.0282(7) 0.0300(7) 0.0342(7) -0.0155(6) -0.0121(6) 0.0070(6)
C21 0.0159(5) 0.0173(5) 0.0162(5) -0.0038(4) -0.0044(4) 0.0028(4)
C22 0.0178(5) 0.0197(6) 0.0231(6) -0.0062(4) -0.0069(5) 0.0014(5)
C23 0.0220(6) 0.0256(6) 0.0222(6) -0.0088(5) -0.0111(5) 0.0018(5)
C24 0.0219(6) 0.0250(6) 0.0166(5) -0.0046(4) -0.0075(5) 0.0034(5)
C25 0.0171(5) 0.0178(5) 0.0158(5) -0.0041(4) -0.0042(4) 0.0031(4)
C26 0.0154(5) 0.0181(5) 0.0159(5) -0.0061(4) -0.0060(4) 0.0034(4)
C27 0.0214(6) 0.0175(5) 0.0137(5) -0.0025(4) -0.0041(4) 0.0013(4)
C28 0.0363(8) 0.0233(6) 0.0161(5) -0.0009(5) -0.0082(5) 0.0009(6)
C29 0.0193(6) 0.0234(6) 0.0206(6) -0.0058(5) -0.0009(5) -0.0001(5)
C30 0.0163(5) 0.0189(5) 0.0152(5) -0.0036(4) -0.0039(4) 0.0015(4)
C31 0.0209(6) 0.0191(6) 0.0194(6) -0.0013(4) -0.0052(5) 0.0011(5)
C32 0.0242(6) 0.0154(5) 0.0257(6) -0.0038(4) -0.0063(5) 0.0000(5)
C33 0.0210(6) 0.0202(6) 0.0217(6) -0.0078(4) -0.0041(5) -0.0008(5)
C34 0.0167(5) 0.0192(5) 0.0166(5) -0.0042(4) -0.0037(4) -0.0015(4)
C35 0.0153(5) 0.0146(5) 0.0176(5) -0.0034(4) -0.0039(4) -0.0004(4)
C36 0.0178(5) 0.0264(6) 0.0211(6) -0.0082(5) -0.0063(5) -0.0016(5)
C37 0.0245(7) 0.0402(8) 0.0435(8) -0.0267(7) -0.0115(6) 0.0061(6)
C38 0.0330(8) 0.0404(9) 0.0745(12) -0.0331(8) -0.0312(8) 0.0168(7)
C39 0.0466(9) 0.0375(8) 0.0622(11) -0.0206(8) -0.0400(9) 0.0143(7)
C40 0.0412(8) 0.0314(7) 0.0335(7) -0.0125(6) -0.0223(7) 0.0060(6)
C41 0.0219(6) 0.0221(6) 0.0200(6) -0.0062(4) -0.0066(5) -0.0001(5)
C42 0.0232(6) 0.0216(6) 0.0154(5) -0.0055(4) -0.0030(5) 0.0013(5)
C43 0.0214(6) 0.0267(7) 0.0308(7) -0.0058(5) 0.0002(5) 0.0008(5)
C44 0.0477(9) 0.0330(8) 0.0197(6) -0.0118(5) -0.0071(6) 0.0076(7)
C45 0.0302(7) 0.0223(6) 0.0229(6) -0.0026(5) -0.0058(5) -0.0028(5)
C46 0.0225(6) 0.0236(6) 0.0195(6) -0.0063(5) 0.0001(5) -0.0057(5)
C47 0.0319(7) 0.0332(7) 0.0218(6) -0.0037(5) -0.0044(6) -0.0088(6)
C48 0.0436(9) 0.0359(8) 0.0231(7) -0.0014(6) -0.0018(6) -0.0107(7)
C49 0.0335(8) 0.0319(8) 0.0336(8) -0.0037(6) 0.0071(7) -0.0116(6)
C50 0.0213(6) 0.0266(7) 0.0417(8) -0.0089(6) -0.0008(6) -0.0042(5)
C51 0.0220(6) 0.0190(6) 0.0286(6) -0.0088(5) -0.0025(5) -0.0004(5)
C52 0.0223(6) 0.0224(6) 0.0327(7) -0.0077(5) -0.0085(5) 0.0038(5)
C53 0.0331(8) 0.0353(8) 0.0307(7) -0.0133(6) -0.0150(6) 0.0114(6)
C54 0.0280(8) 0.0323(8) 0.0574(10) -0.0082(7) -0.0184(8) 0.0041(6)
C55 0.0295(7) 0.0241(7) 0.0375(8) -0.0068(6) -0.0055(6) 0.0028(6)

#===========================================================================
# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All esds are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.6531(9) . . yes
P1 O2 1.6516(10) . . yes
P1 C21 1.8140(12) . . yes
P2 O3 1.6616(9) . . yes
P2 O4 1.6454(10) . . yes
P2 C34 1.8268(12) . . yes
O1 C1 1.3912(15) . . yes
O2 C11 1.3938(15) . . yes
O3 C36 1.3908(16) . . yes
O4 C46 1.3919(16) . . yes
O5 C26 1.3818(14) . . yes
O5 C35 1.3828(14) . . yes
C1 C2 1.3863(18) . . no
C1 C6 1.4078(18) . . no
C2 C3 1.3863(18) . . no
C3 C4 1.381(2) . . no
C4 C5 1.388(2) . . no
C5 C6 1.3964(18) . . no
C6 C7 1.5364(19) . . no
C7 C8 1.538(2) . . no
C7 C9 1.536(2) . . no
C7 C10 1.534(2) . . no
C11 C12 1.3880(18) . . no
C11 C16 1.4088(19) . . no
C12 C13 1.3840(19) . . no
C13 C14 1.378(2) . . no
C14 C15 1.385(2) . . no
C15 C16 1.3978(18) . . no
C16 C17 1.5326(18) . . no
C17 C18 1.533(2) . . no
C17 C19 1.534(2) . . no
C17 C20 1.534(2) . . no
C21 C22 1.3932(17) . . no
C21 C26 1.3906(16) . . no
C22 C23 1.3890(18) . . no
C23 C24 1.3852(18) . . no
C24 C25 1.3952(17) . . no
C25 C26 1.3883(16) . . no
C25 C27 1.5229(17) . . no
C27 C28 1.5322(18) . . no
C27 C29 1.5427(19) . . no
C27 C30 1.5286(16) . . no
C30 C31 1.3901(17) . . no
C30 C35 1.3928(16) . . no
C31 C32 1.3909(18) . . no
C32 C33 1.3859(18) . . no
C33 C34 1.3915(17) . . no
C34 C35 1.3919(16) . . no
C36 C37 1.389(2) . . no
C36 C41 1.4085(17) . . no
C37 C38 1.387(2) . . no
C38 C39 1.373(3) . . no
C39 C40 1.387(2) . . no
C40 C41 1.400(2) . . no
C41 C42 1.5331(19) . . no
C42 C43 1.535(2) . . no
C42 C44 1.5349(19) . . no
C42 C45 1.5309(18) . . no
C46 C47 1.3883(19) . . no
C46 C51 1.402(2) . . no
C47 C48 1.387(2) . . no
C48 C49 1.378(2) . . no
C49 C50 1.387(2) . . no
C50 C51 1.398(2) . . no
C51 C52 1.5368(19) . . no
C52 C53 1.538(2) . . no
C52 C54 1.530(2) . . no
C52 C55 1.537(2) . . no
C2 H2 0.961(16) . . no
C3 H3 0.946(17) . . no
C4 H4 0.945(17) . . no
C5 H5 0.989(17) . . no
C8 H8 0.975(19) . . no
C8 H8' 0.971(19) . . no
C8 H8" 0.949(18) . . no
C9 H9 1.04(2) . . no
C9 H9' 1.00(2) . . no
C9 H9" 0.95(2) . . no
C10 H10 0.95(2) . . no
C10 H10' 1.03(2) . . no
C10 H10" 0.98(2) . . no
C12 H12 0.965(18) . . no
C13 H13 0.924(19) . . no
C14 H14 0.96(2) . . no
C15 H15 0.959(18) . . no
C18 H18 0.980(18) . . no
C18 H18' 0.976(17) . . no
C18 H18" 0.97(2) . . no
C19 H19 0.96(2) . . no
C19 H19' 0.999(18) . . no
C19 H19" 0.99(2) . . no
C20 H20 0.99(2) . . no
C20 H20' 0.994(18) . . no
C20 H20" 0.952(16) . . no
C22 H22 0.988(16) . . no
C23 H23 0.902(16) . . no
C24 H24 0.954(17) . . no
C28 H28 0.982(17) . . no
C28 H28' 0.988(17) . . no
C28 H28" 0.988(18) . . no
C29 H29 0.961(16) . . no
C29 H29' 0.988(17) . . no
C29 H29" 0.977(16) . . no
C31 H31 0.961(14) . . no
C32 H32 0.968(17) . . no
C33 H33 1.012(15) . . no
C37 H37 0.946(17) . . no
C38 H38 0.98(2) . . no
C39 H39 0.94(2) . . no
C40 H40 0.979(17) . . no
C43 H43 0.961(17) . . no
C43 H43' 0.999(19) . . no
C43 H43" 0.978(19) . . no
C44 H44 1.02(2) . . no
C44 H44' 0.980(19) . . no
C44 H44" 1.01(2) . . no
C45 H45 1.00(2) . . no
C45 H45' 0.956(18) . . no
C45 H45" 1.013(17) . . no
C47 H47 0.985(19) . . no
C48 H48 0.973(19) . . no
C49 H49 0.959(19) . . no
C50 H50 0.939(19) . . no
C53 H53 0.993(17) . . no
C53 H53' 0.994(17) . . no
C53 H53" 0.961(19) . . no
C54 H54 0.975(19) . . no
C54 H54' 0.97(2) . . no
C54 H54" 0.98(2) . . no
C55 H55 0.957(19) . . no
C55 H55' 0.96(2) . . no
C55 H55" 0.970(19) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O2 99.31(5) . . . yes
O1 P1 C21 95.97(5) . . . yes
O2 P1 C21 97.76(5) . . . yes
O3 P2 O4 100.04(5) . . . yes
O3 P2 C34 97.13(5) . . . yes
O4 P2 C34 93.17(5) . . . yes
P1 O1 C1 121.67(8) . . . yes
P1 O2 C11 119.37(8) . . . yes
P2 O3 C36 119.55(8) . . . yes
P2 O4 C46 122.42(8) . . . yes
C26 O5 C35 116.77(9) . . . yes
O1 C1 C2 119.75(11) . . . yes
O1 C1 C6 117.98(11) . . . yes
C2 C1 C6 122.13(11) . . . no
C1 C2 C3 120.13(12) . . . no
C2 C3 C4 119.54(13) . . . no
C3 C4 C5 119.57(13) . . . no
C4 C5 C6 123.04(13) . . . no
C1 C6 C5 115.58(12) . . . no
C1 C6 C7 122.61(11) . . . no
C5 C6 C7 121.80(12) . . . no
C6 C7 C8 110.30(11) . . . no
C6 C7 C9 110.25(12) . . . no
C6 C7 C10 111.07(12) . . . no
C8 C7 C9 110.19(13) . . . no
C8 C7 C10 107.22(13) . . . no
C9 C7 C10 107.73(12) . . . no
O2 C11 C12 119.89(11) . . . yes
O2 C11 C16 118.33(10) . . . yes
C12 C11 C16 121.76(11) . . . no
C11 C12 C13 120.47(14) . . . no
C12 C13 C14 119.34(13) . . . no
C13 C14 C15 119.75(13) . . . no
C14 C15 C16 123.07(14) . . . no
C11 C16 C15 115.55(11) . . . no
C11 C16 C17 123.13(11) . . . no
C15 C16 C17 121.29(12) . . . no
C16 C17 C18 111.58(11) . . . no
C16 C17 C19 111.31(11) . . . no
C16 C17 C20 109.00(11) . . . no
C18 C17 C19 106.93(12) . . . no
C18 C17 C20 107.98(12) . . . no
C19 C17 C20 109.97(11) . . . no
P1 C21 C22 124.56(9) . . . yes
P1 C21 C26 117.08(9) . . . yes
C22 C21 C26 117.68(11) . . . no
C21 C22 C23 119.89(12) . . . no
C22 C23 C24 120.69(12) . . . no
C23 C24 C25 121.21(11) . . . no
C24 C25 C26 116.42(11) . . . no
C24 C25 C27 125.06(10) . . . no
C26 C25 C27 118.25(10) . . . no
O5 C26 C21 114.83(10) . . . yes
O5 C26 C25 121.11(10) . . . yes
C21 C26 C25 124.06(11) . . . no
C25 C27 C28 112.15(11) . . . no
C25 C27 C29 107.10(10) . . . no
C25 C27 C30 107.89(9) . . . no
C28 C27 C29 109.01(10) . . . no
C28 C27 C30 111.77(10) . . . no
C29 C27 C30 108.76(10) . . . no
C27 C30 C31 124.84(10) . . . no
C27 C30 C35 118.38(10) . . . no
C31 C30 C35 116.72(11) . . . no
C30 C31 C32 121.16(12) . . . no
C31 C32 C33 120.47(12) . . . no
C32 C33 C34 120.21(12) . . . no
P2 C34 C33 124.56(9) . . . yes
P2 C34 C35 117.64(9) . . . yes
C33 C34 C35 117.73(11) . . . no
O5 C35 C30 120.86(10) . . . yes
O5 C35 C34 115.44(10) . . . yes
C30 C35 C34 123.70(11) . . . no
O3 C36 C37 119.20(12) . . . yes
O3 C36 C41 119.25(11) . . . yes
C37 C36 C41 121.50(12) . . . no
C36 C37 C38 120.65(15) . . . no
C37 C38 C39 119.38(16) . . . no
C38 C39 C40 119.70(17) . . . no
C39 C40 C41 123.12(15) . . . no
C36 C41 C40 115.62(12) . . . no
C36 C41 C42 123.29(11) . . . no
C40 C41 C42 121.04(11) . . . no
C41 C42 C43 111.48(11) . . . no
C41 C42 C44 111.52(11) . . . no
C41 C42 C45 109.45(10) . . . no
C43 C42 C44 107.01(12) . . . no
C43 C42 C45 109.46(12) . . . no
C44 C42 C45 107.81(11) . . . no
O4 C46 C47 120.01(13) . . . yes
O4 C46 C51 117.51(11) . . . yes
C47 C46 C51 122.43(13) . . . no
C46 C47 C48 120.09(15) . . . no
C47 C48 C49 119.03(14) . . . no
C48 C49 C50 120.23(15) . . . no
C49 C50 C51 122.70(14) . . . no
C46 C51 C50 115.47(12) . . . no
C46 C51 C52 122.86(12) . . . no
C50 C51 C52 121.66(13) . . . no
C51 C52 C53 110.43(11) . . . no
C51 C52 C54 111.48(12) . . . no
C51 C52 C55 110.52(12) . . . no
C53 C52 C54 107.26(13) . . . no
C53 C52 C55 109.50(12) . . . no
C54 C52 C55 107.55(12) . . . no
C1 C2 H2 119.7(9) . . . no
C3 C2 H2 120.1(9) . . . no
C2 C3 H3 116.9(10) . . . no
C4 C3 H3 123.5(10) . . . no
C3 C4 H4 122.4(11) . . . no
C5 C4 H4 118.0(11) . . . no
C4 C5 H5 117.3(10) . . . no
C6 C5 H5 119.6(10) . . . no
C7 C8 H8 108.1(12) . . . no
C7 C8 H8' 111.5(11) . . . no
C7 C8 H8" 113.3(11) . . . no
H8 C8 H8' 108.2(15) . . . no
H8 C8 H8" 108.4(15) . . . no
H8' C8 H8" 107.2(15) . . . no
C7 C9 H9 112.4(10) . . . no
C7 C9 H9' 111.1(12) . . . no
C7 C9 H9" 113.0(11) . . . no
H9 C9 H9' 105.8(16) . . . no
H9 C9 H9" 105.2(16) . . . no
H9' C9 H9" 109.0(17) . . . no
C7 C10 H10 111.1(12) . . . no
C7 C10 H10' 109.9(12) . . . no
C7 C10 H10" 106.3(12) . . . no
H10 C10 H10' 109.7(17) . . . no
H10 C10 H10" 112.0(17) . . . no
H10' C10 H10" 107.8(17) . . . no
C11 C12 H12 121.3(9) . . . no
C13 C12 H12 118.3(9) . . . no
C12 C13 H13 117.0(12) . . . no
C14 C13 H13 123.7(12) . . . no
C13 C14 H14 121.7(12) . . . no
C15 C14 H14 118.6(12) . . . no
C14 C15 H15 118.9(9) . . . no
C16 C15 H15 118.0(9) . . . no
C17 C18 H18 112.1(11) . . . no
C17 C18 H18' 108.6(10) . . . no
C17 C18 H18" 112.6(11) . . . no
H18 C18 H18' 107.1(15) . . . no
H18 C18 H18" 109.6(15) . . . no
H18' C18 H18" 106.5(15) . . . no
C17 C19 H19 112.2(11) . . . no
C17 C19 H19' 109.9(10) . . . no
C17 C19 H19" 110.4(11) . . . no
H19 C19 H19' 110.3(15) . . . no
H19 C19 H19" 109.8(16) . . . no
H19' C19 H19" 103.9(15) . . . no
C17 C20 H20 110.1(11) . . . no
C17 C20 H20' 111.1(10) . . . no
C17 C20 H20" 112.7(9) . . . no
H20 C20 H20' 105.8(15) . . . no
H20 C20 H20" 107.5(15) . . . no
H20' C20 H20" 109.3(14) . . . no
C21 C22 H22 120.4(9) . . . no
C23 C22 H22 119.7(9) . . . no
C22 C23 H23 119.0(10) . . . no
C24 C23 H23 120.3(10) . . . no
C23 C24 H24 119.0(10) . . . no
C25 C24 H24 119.8(11) . . . no
C27 C28 H28 107.6(10) . . . no
C27 C28 H28' 110.3(10) . . . no
C27 C28 H28" 111.7(9) . . . no
H28 C28 H28' 108.5(14) . . . no
H28 C28 H28" 109.0(14) . . . no
H28' C28 H28" 109.7(14) . . . no
C27 C29 H29 111.7(10) . . . no
C27 C29 H29' 109.9(10) . . . no
C27 C29 H29" 108.6(11) . . . no
H29 C29 H29' 107.3(13) . . . no
H29 C29 H29" 109.7(14) . . . no
H29' C29 H29" 109.7(14) . . . no
C30 C31 H31 119.3(9) . . . no
C32 C31 H31 119.5(9) . . . no
C31 C32 H32 119.7(9) . . . no
C33 C32 H32 119.8(9) . . . no
C32 C33 H33 121.9(9) . . . no
C34 C33 H33 117.9(9) . . . no
C36 C37 H37 117.5(11) . . . no
C38 C37 H37 121.9(11) . . . no
C37 C38 H38 120.7(12) . . . no
C39 C38 H38 119.9(12) . . . no
C38 C39 H39 119.1(12) . . . no
C40 C39 H39 121.2(12) . . . no
C39 C40 H40 117.9(10) . . . no
C41 C40 H40 119.0(10) . . . no
C42 C43 H43 111.5(10) . . . no
C42 C43 H43' 108.1(11) . . . no
C42 C43 H43" 113.2(11) . . . no
H43 C43 H43' 108.2(14) . . . no
H43 C43 H43" 106.7(15) . . . no
H43' C43 H43" 109.0(15) . . . no
C42 C44 H44 111.4(12) . . . no
C42 C44 H44' 108.3(10) . . . no
C42 C44 H44" 113.5(11) . . . no
H44 C44 H44' 105.8(16) . . . no
H44 C44 H44" 111.1(16) . . . no
H44' C44 H44" 106.2(16) . . . no
C42 C45 H45 111.2(10) . . . no
C42 C45 H45' 109.7(11) . . . no
C42 C45 H45" 111.1(10) . . . no
H45 C45 H45' 109.4(15) . . . no
H45 C45 H45" 107.8(14) . . . no
H45' C45 H45" 107.5(14) . . . no
C46 C47 H47 118.4(10) . . . no
C48 C47 H47 121.5(10) . . . no
C47 C48 H48 118.5(11) . . . no
C49 C48 H48 122.5(11) . . . no
C48 C49 H49 120.2(12) . . . no
C50 C49 H49 119.6(12) . . . no
C49 C50 H50 118.5(11) . . . no
C51 C50 H50 118.8(11) . . . no
C52 C53 H53 110.1(10) . . . no
C52 C53 H53' 110.8(9) . . . no
C52 C53 H53" 113.6(10) . . . no
H53 C53 H53' 107.0(14) . . . no
H53 C53 H53" 108.0(15) . . . no
H53' C53 H53" 107.1(15) . . . no
C52 C54 H54 111.9(12) . . . no
C52 C54 H54' 114.1(11) . . . no
C52 C54 H54" 108.7(12) . . . no
H54 C54 H54' 107.2(15) . . . no
H54 C54 H54" 111.2(16) . . . no
H54' C54 H54" 103.4(16) . . . no
C52 C55 H55 107.1(11) . . . no
C52 C55 H55' 110.8(10) . . . no
C52 C55 H55" 108.0(11) . . . no
H55 C55 H55' 112.2(15) . . . no
H55 C55 H55" 109.5(16) . . . no
H55' C55 H55" 109.2(16) . . . no

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
O2 P1 O1 C1 120.37(9) . . . . no
C21 P1 O1 C1 -140.74(9) . . . . no
O1 P1 O2 C11 -99.41(8) . . . . no
C21 P1 O2 C11 163.20(8) . . . . no
O1 P1 C21 C22 17.00(12) . . . . no
O1 P1 C21 C26 -172.68(10) . . . . no
O2 P1 C21 C22 117.28(11) . . . . no
O2 P1 C21 C26 -72.40(10) . . . . no
O4 P2 O3 C36 130.83(9) . . . . no
C34 P2 O3 C36 -134.66(9) . . . . no
O3 P2 O4 C46 -103.95(10) . . . . no
C34 P2 O4 C46 158.23(10) . . . . no
O3 P2 C34 C33 -23.98(13) . . . . no
O3 P2 C34 C35 159.35(10) . . . . no
O4 P2 C34 C33 76.56(12) . . . . no
O4 P2 C34 C35 -100.11(10) . . . . no
P1 O1 C1 C2 37.15(15) . . . . no
P1 O1 C1 C6 -146.89(9) . . . . no
P1 O2 C11 C12 17.39(15) . . . . no
P1 O2 C11 C16 -164.18(8) . . . . no
P2 O3 C36 C37 38.86(16) . . . . no
P2 O3 C36 C41 -143.62(10) . . . . no
P2 O4 C46 C47 35.59(16) . . . . no
P2 O4 C46 C51 -146.88(10) . . . . no
C35 O5 C26 C21 -153.92(10) . . . . no
C35 O5 C26 C25 26.18(15) . . . . no
C26 O5 C35 C30 -29.00(16) . . . . no
C26 O5 C35 C34 150.31(11) . . . . no
O1 C1 C2 C3 176.11(11) . . . . no
C6 C1 C2 C3 0.32(19) . . . . no
O1 C1 C6 C5 -176.24(11) . . . . no
O1 C1 C6 C7 2.50(18) . . . . no
C2 C1 C6 C5 -0.39(18) . . . . no
C2 C1 C6 C7 178.36(12) . . . . no
C1 C2 C3 C4 0.0(2) . . . . no
C2 C3 C4 C5 -0.2(2) . . . . no
C3 C4 C5 C6 0.1(2) . . . . no
C4 C5 C6 C1 0.18(19) . . . . no
C4 C5 C6 C7 -178.58(12) . . . . no
C1 C6 C7 C8 59.47(16) . . . . no
C1 C6 C7 C9 -62.45(16) . . . . no
C1 C6 C7 C10 178.20(12) . . . . no
C5 C6 C7 C8 -121.87(14) . . . . no
C5 C6 C7 C9 116.22(14) . . . . no
C5 C6 C7 C10 -3.13(18) . . . . no
O2 C11 C12 C13 -179.98(13) . . . . no
C16 C11 C12 C13 1.6(2) . . . . no
O2 C11 C16 C15 -178.16(11) . . . . no
O2 C11 C16 C17 -0.31(17) . . . . no
C12 C11 C16 C15 0.24(18) . . . . no
C12 C11 C16 C17 178.08(12) . . . . no
C11 C12 C13 C14 -2.3(2) . . . . no
C12 C13 C14 C15 1.0(2) . . . . no
C13 C14 C15 C16 0.9(2) . . . . no
C14 C15 C16 C11 -1.5(2) . . . . no
C14 C15 C16 C17 -179.41(13) . . . . no
C11 C16 C17 C18 175.17(12) . . . . no
C11 C16 C17 C19 55.81(16) . . . . no
C11 C16 C17 C20 -65.67(15) . . . . no
C15 C16 C17 C18 -7.10(17) . . . . no
C15 C16 C17 C19 -126.46(13) . . . . no
C15 C16 C17 C20 112.06(14) . . . . no
P1 C21 C22 C23 170.85(10) . . . . no
C26 C21 C22 C23 0.59(18) . . . . no
P1 C21 C26 O5 6.52(14) . . . . no
P1 C21 C26 C25 -173.58(10) . . . . no
C22 C21 C26 O5 177.52(11) . . . . no
C22 C21 C26 C25 -2.58(18) . . . . no
C21 C22 C23 C24 0.9(2) . . . . no
C22 C23 C24 C25 -0.5(2) . . . . no
C23 C24 C25 C26 -1.33(19) . . . . no
C23 C24 C25 C27 172.59(12) . . . . no
C24 C25 C26 O5 -177.18(11) . . . . no
C24 C25 C26 C21 2.92(18) . . . . no
C27 C25 C26 O5 8.47(17) . . . . no
C27 C25 C26 C21 -171.43(11) . . . . no
C24 C25 C27 C28 26.27(17) . . . . no
C24 C25 C27 C29 -93.28(14) . . . . no
C24 C25 C27 C30 149.79(12) . . . . no
C26 C25 C27 C28 -159.91(11) . . . . no
C26 C25 C27 C29 80.54(13) . . . . no
C26 C25 C27 C30 -36.39(15) . . . . no
C25 C27 C30 C31 -149.19(12) . . . . no
C25 C27 C30 C35 33.68(15) . . . . no
C28 C27 C30 C31 -25.44(18) . . . . no
C28 C27 C30 C35 157.42(12) . . . . no
C29 C27 C30 C31 94.97(14) . . . . no
C29 C27 C30 C35 -82.17(14) . . . . no
C27 C30 C31 C32 -177.89(12) . . . . no
C35 C30 C31 C32 -0.70(19) . . . . no
C27 C30 C35 O5 -2.94(18) . . . . no
C27 C30 C35 C34 177.81(12) . . . . no
C31 C30 C35 O5 179.69(11) . . . . no
C31 C30 C35 C34 0.44(19) . . . . no
C30 C31 C32 C33 0.3(2) . . . . no
C31 C32 C33 C34 0.4(2) . . . . no
C32 C33 C34 P2 -177.28(11) . . . . no
C32 C33 C34 C35 -0.6(2) . . . . no
P2 C34 C35 O5 -2.17(15) . . . . no
P2 C34 C35 C30 177.12(10) . . . . no
C33 C34 C35 O5 -179.07(11) . . . . no
C33 C34 C35 C30 0.2(2) . . . . no
O3 C36 C37 C38 179.27(14) . . . . no
C41 C36 C37 C38 1.8(2) . . . . no
O3 C36 C41 C40 -178.60(12) . . . . no
O3 C36 C41 C42 -1.25(19) . . . . no
C37 C36 C41 C40 -1.1(2) . . . . no
C37 C36 C41 C42 176.21(13) . . . . no
C36 C37 C38 C39 -0.9(3) . . . . no
C37 C38 C39 C40 -0.6(3) . . . . no
C38 C39 C40 C41 1.2(3) . . . . no
C39 C40 C41 C36 -0.4(2) . . . . no
C39 C40 C41 C42 -177.77(14) . . . . no
C36 C41 C42 C43 57.15(16) . . . . no
C36 C41 C42 C44 176.69(13) . . . . no
C36 C41 C42 C45 -64.10(16) . . . . no
C40 C41 C42 C43 -125.64(14) . . . . no
C40 C41 C42 C44 -6.10(18) . . . . no
C40 C41 C42 C45 113.11(14) . . . . no
O4 C46 C47 C48 176.16(13) . . . . no
C51 C46 C47 C48 -1.2(2) . . . . no
O4 C46 C51 C50 -175.23(12) . . . . no
O4 C46 C51 C52 4.41(18) . . . . no
C47 C46 C51 C50 2.2(2) . . . . no
C47 C46 C51 C52 -178.12(13) . . . . no
C46 C47 C48 C49 -0.8(2) . . . . no
C47 C48 C49 C50 1.6(2) . . . . no
C48 C49 C50 C51 -0.6(2) . . . . no
C49 C50 C51 C46 -1.3(2) . . . . no
C49 C50 C51 C52 179.01(13) . . . . no
C46 C51 C52 C53 60.81(17) . . . . no
C46 C51 C52 C54 179.93(14) . . . . no
C46 C51 C52 C55 -60.51(17) . . . . no
C50 C51 C52 C53 -119.57(14) . . . . no
C50 C51 C52 C54 -0.44(18) . . . . no
C50 C51 C52 C55 119.12(14) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
P1 O5 2.8246(9) . . no
P2 O5 2.8579(8) . . no
P1 H2 2.740(15) . . no
P1 H12 2.558(16) . . no
P2 H37 2.674(18) . . no
P2 H47 2.725(17) . . no
O1 C8 3.0094(19) . . no
O1 C9 3.0154(19) . . no
O2 O5 2.9459(12) . . no
O2 C19 2.9597(18) . . no
O2 C20 3.0967(19) . . no
O3 C45 3.1076(17) . . no
O3 C43 3.0026(18) . . no
O4 C55 2.9633(19) . . no
O4 C53 3.0463(18) . . no
O5 O2 2.9459(12) . . no
O5 C19 3.2759(18) . . no
O5 P1 2.8246(9) . . no
O5 C29 3.3315(15) . . no
O5 P2 2.8579(8) . . no
O1 H9" 2.42(2) . . no
O1 H22 2.437(14) . . no
O1 H8" 2.443(18) . . no
O2 H20" 2.515(16) . . no
O2 H8" 2.726(18) . . no
O2 H19 2.352(19) . . no
O3 H33 2.499(15) . . no
O3 H45" 2.483(17) . . no
O3 H43 2.393(17) . . no
O4 H53" 2.472(17) . . no
O4 H55' 2.342(19) . . no
O4 H43 2.857(17) . . no
O5 H19 2.49(2) . . no
O5 H29 2.869(16) . . no
O5 H53" 2.815(19) . . no
C3 C13 3.4803(18) . 2_556 no
C6 C23 3.5748(18) . 2_555 no
C8 O1 3.0094(19) . . no
C9 O1 3.0154(19) . . no
C13 C3 3.4803(18) . 2_556 no
C13 C49 3.502(2) . 2_556 no
C14 C38 3.592(2) . . no
C15 C38 3.516(2) . . no
C18 C23 3.553(2) . 2_655 no
C19 O2 2.9597(18) . . no
C19 O5 3.2759(18) . . no
C20 O2 3.0967(19) . . no
C23 C6 3.5748(18) . 2_555 no
C23 C18 3.553(2) . 2_655 no
C29 O5 3.3315(15) . . no
C31 C33 3.5335(19) . 2_665 no
C33 C31 3.5335(19) . 2_665 no
C38 C15 3.516(2) . . no
C38 C14 3.592(2) . . no
C43 O3 3.0026(18) . . no
C43 C47 3.559(2) . . no
C45 O3 3.1076(17) . . no
C47 C43 3.559(2) . . no
C49 C13 3.502(2) . 2_556 no
C53 O4 3.0463(18) . . no
C55 O4 2.9633(19) . . no
C1 H9" 2.913(19) . . no
C1 H23 2.788(16) . 2_555 no
C1 H8" 2.931(18) . . no
C1 H12 3.020(17) . . no
C2 H23 2.860(16) . 2_555 no
C3 H23 2.998(16) . 2_555 no
C3 H18" 3.032(19) . 1_455 no
C3 H13 2.755(18) . 2_556 no
C4 H23 3.055(16) . 2_555 no
C4 H13 3.019(18) . 2_556 no
C5 H48 3.005(19) . 2_556 no
C5 H10' 2.78(2) . . no
C5 H10 2.73(2) . . no
C5 H23 2.977(16) . 2_555 no
C6 H23 2.875(16) . 2_555 no
C10 H5 2.434(17) . . no
C11 H19 2.904(18) . . no
C11 H20" 2.901(15) . . no
C11 H8" 2.975(18) . . no
C13 H49 2.78(2) . 2_556 no
C15 H18" 2.778(19) . . no
C15 H18 2.803(18) . . no
C15 H38 2.99(2) . . no
C18 H15 2.414(16) . . no
C21 H20' 2.993(18) . 2_655 no
C22 H20' 3.064(19) . 2_655 no
C23 H9 3.06(2) . 2_555 no
C23 H18" 3.014(19) . 2_655 no
C24 H28 2.727(17) . . no
C24 H28" 3.059(16) . . no
C26 H53" 2.971(18) . . no
C26 H29 2.915(16) . . no
C26 H19 3.03(2) . . no
C28 H31 2.642(14) . . no
C28 H24 2.658(17) . . no
C29 H8 2.99(2) . 2_655 no
C31 H28" 3.054(16) . . no
C31 H28' 2.764(16) . . no
C31 H54" 2.92(2) . 2_565 no
C33 H29' 2.846(17) . 2_665 no
C34 H53" 3.087(19) . . no
C35 H53" 2.905(19) . . no
C35 H29 2.988(16) . . no
C36 H45" 2.903(17) . . no
C36 H43 2.918(17) . . no
C39 H44" 3.084(19) . 2_666 no
C40 H44 2.81(2) . . no
C40 H44" 2.803(19) . . no
C43 H43' 2.971(19) . 2_566 no
C44 H40 2.416(18) . . no
C46 H53" 2.909(17) . . no
C46 H55' 2.897(17) . . no
C47 H43 3.060(16) . . no
C50 H54' 2.810(18) . . no
C50 H54 2.758(19) . . no
C50 H44' 3.017(18) . 2_566 no
C54 H50 2.439(17) . . no
H2 P1 2.740(15) . . no
H3 H13 2.55(2) . 2_556 no
H5 C10 2.434(17) . . no
H5 H10 2.17(3) . . no
H5 H10' 2.26(3) . . no
H5 H43" 2.54(3) . 2_556 no
H8 H9' 2.56(3) . . no
H8 H10" 2.32(3) . . no
H8 C29 2.99(2) . 2_655 no
H8' H10' 2.52(3) . . no
H8" O1 2.443(18) . . no
H8" O2 2.726(18) . . no
H8" C1 2.931(18) . . no
H8" C11 2.975(18) . . no
H9 H10 2.56(3) . . no
H9 C23 3.06(2) . 2_555 no
H9' H8 2.56(3) . . no
H9' H10" 2.42(3) . . no
H9" O1 2.42(2) . . no
H9" C1 2.913(19) . . no
H10 C5 2.73(2) . . no
H10 H5 2.17(3) . . no
H10 H9 2.56(3) . . no
H10' C5 2.78(2) . . no
H10' H5 2.26(3) . . no
H10' H8' 2.52(3) . . no
H10" H8 2.32(3) . . no
H10" H9' 2.42(3) . . no
H12 P1 2.558(16) . . no
H12 C1 3.020(17) . . no
H13 C3 2.755(18) . 2_556 no
H13 C4 3.019(18) . 2_556 no
H13 H3 2.55(2) . 2_556 no
H15 C18 2.414(16) . . no
H15 H18 2.28(2) . . no
H15 H18" 2.19(2) . . no
H18 C15 2.803(18) . . no
H18 H15 2.28(2) . . no
H18 H19" 2.53(3) . . no
H18' H19' 2.34(3) . . no
H18' H20' 2.48(3) . . no
H18" C3 3.032(19) . 1_655 no
H18" C15 2.778(19) . . no
H18" H15 2.19(2) . . no
H18" H20 2.48(3) . . no
H18" C23 3.01(2) . 2_655 no
H19 O2 2.352(19) . . no
H19 O5 2.49(2) . . no
H19 C11 2.904(18) . . no
H19 C26 3.03(2) . . no
H19' H18' 2.34(3) . . no
H19' H20' 2.59(2) . . no
H19" H18 2.53(3) . . no
H20 H18" 2.48(3) . . no
H20 H29" 2.58(3) . 2_655 no
H20' H18' 2.48(3) . . no
H20' H19' 2.59(2) . . no
H20' C21 2.993(18) . 2_655 no
H20' C22 3.064(19) . 2_655 no
H20" O2 2.515(16) . . no
H20" C11 2.901(15) . . no
H22 O1 2.437(14) . . no
H23 C1 2.788(16) . 2_555 no
H23 C2 2.860(16) . 2_555 no
H23 C3 2.998(16) . 2_555 no
H23 C4 3.055(16) . 2_555 no
H23 C5 2.977(16) . 2_555 no
H23 C6 2.875(16) . 2_555 no
H24 C28 2.658(17) . . no
H24 H28 2.18(2) . . no
H28 C24 2.727(17) . . no
H28 H24 2.18(2) . . no
H28 H29" 2.44(2) . . no
H28 H40 2.40(2) . 1_554 no
H28' C31 2.764(16) . . no
H28' H29' 2.52(2) . . no
H28' H31 2.19(2) . . no
H28" C24 3.059(16) . . no
H28" C31 3.054(16) . . no
H28" H55" 2.58(3) . 2_565 no
H29 O5 2.869(16) . . no
H29 C26 2.915(16) . . no
H29 C35 2.988(16) . . no
H29' H28' 2.52(2) . . no
H29' C33 2.846(17) . 2_665 no
H29' H33 2.18(2) . 2_665 no
H29' H45" 2.39(2) . 2_665 no
H29" H28 2.44(2) . . no
H29" H20 2.58(3) . 2_655 no
H31 C28 2.642(14) . . no
H31 H28' 2.19(2) . . no
H33 O3 2.499(15) . . no
H33 H29' 2.18(2) . 2_665 no
H37 P2 2.674(18) . . no
H38 C15 2.99(2) . . no
H40 C44 2.416(18) . . no
H40 H28 2.40(2) . 1_556 no
H40 H44 2.29(3) . . no
H40 H44" 2.21(3) . . no
H43 O3 2.393(17) . . no
H43 O4 2.857(17) . . no
H43 C36 2.918(17) . . no
H43 C47 3.060(16) . . no
H43 H45" 2.55(2) . . no
H43' H44' 2.33(3) . . no
H43' H45' 2.48(3) . . no
H43' C43 2.971(19) . 2_566 no
H43' H43' 2.40(3) . 2_566 no
H43" H44 2.58(3) . . no
H43" H5 2.54(3) . 2_556 no
H44 C40 2.81(2) . . no
H44 H40 2.29(3) . . no
H44 H43" 2.58(3) . . no
H44' H43' 2.33(3) . . no
H44' H45' 2.45(2) . . no
H44' C50 3.017(18) . 2_566 no
H44" C40 2.803(19) . . no
H44" H40 2.21(3) . . no
H44" H45 2.54(3) . . no
H44" C39 3.084(19) . 2_666 no
H45 H44" 2.54(3) . . no
H45' H43' 2.48(3) . . no
H45' H44' 2.45(2) . . no
H45" O3 2.483(17) . . no
H45" C36 2.903(17) . . no
H45" H43 2.55(2) . . no
H45" H29' 2.39(2) . 2_665 no
H47 P2 2.725(17) . . no
H48 C5 3.005(19) . 2_556 no
H49 C13 2.78(2) . 2_556 no
H50 C54 2.439(17) . . no
H50 H54 2.22(3) . . no
H50 H54' 2.27(2) . . no
H53 H54" 2.40(3) . . no
H53 H55 2.50(3) . . no
H53' H54' 2.53(3) . . no
H53" O4 2.472(17) . . no
H53" O5 2.815(19) . . no
H53" C26 2.971(18) . . no
H53" C34 3.087(19) . . no
H53" C35 2.905(19) . . no
H53" C46 2.909(17) . . no
H54 C50 2.758(19) . . no
H54 H50 2.22(3) . . no
H54 H55" 2.52(3) . . no
H54' C50 2.810(18) . . no
H54' H50 2.27(2) . . no
H54' H53' 2.53(3) . . no
H54" H53 2.40(3) . . no
H54" H55 2.37(3) . . no
H54" C31 2.92(2) . 2_565 no
H55 H53 2.50(3) . . no
H55 H54" 2.37(3) . . no
H55' O4 2.342(19) . . no
H55' C46 2.897(17) . . no
H55" H54 2.52(3) . . no
H55" H28" 2.58(3) . 2_565 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C2 H2 P1 0.961(16) 2.740(15) 3.0682(13) 100.8(10) . yes
C8 H8" O1 0.949(18) 2.443(18) 3.0094(19) 118.1(13) . yes
C9 H9" O1 0.95(2) 2.42(2) 3.0154(19) 120.0(14) . yes
C12 H12 P1 0.965(18) 2.558(16) 2.9322(14) 103.1(11) . yes
C19 H19 O2 0.96(2) 2.352(19) 2.9597(18) 120.7(13) . yes
C19 H19 O5 0.96(2) 2.49(2) 3.2759(18) 138.9(14) . yes
C20 H20" O2 0.952(16) 2.515(16) 3.0967(19) 119.5(11) . yes
C22 H22 O1 0.988(16) 2.437(14) 2.8495(15) 104.5(10) . yes
C33 H33 O3 1.012(15) 2.499(15) 2.9231(15) 104.6(10) . yes
C37 H37 P2 0.946(17) 2.674(18) 3.0285(16) 102.8(12) . yes
C43 H43 O3 0.961(17) 2.393(17) 3.0026(18) 120.9(13) . yes
C45 H45" O3 1.013(17) 2.483(17) 3.1076(17) 119.4(12) . yes
C47 H47 P2 0.985(19) 2.725(17) 3.0773(15) 101.5(11) . yes
C53 H53" O4 0.961(19) 2.472(17) 3.0463(18) 118.2(13) . yes
C55 H55' O4 0.96(2) 2.342(19) 2.9633(19) 122.0(13) . yes
#======END

data_3
_database_code_CSD               220610
_audit_creation_method           SHELXL97
_chemical_name_systematic        
;
4,5-bis{di(2-tert-butyl)-phosphonito)}-9,9-dimethylxanthene-chloropallad
ium(II)
;
_chemical_formula_moiety         'C55 H63 Cl O5 P2 Pd'
_chemical_formula_sum            'C55 H63 Cl O5 P2 Pd'
_chemical_formula_weight         1007.86

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.4543(1)
_cell_length_b                   26.6986(3)
_cell_length_c                   21.5052(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5200(6)
_cell_angle_gamma                90.00
_cell_volume                     5147.16(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    48439
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_crystal_preparation       
'recrystallized from dichloromethane/acetonitrile'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9113
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
Isostructural to Pd-analogue (s2700a).
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_reflns_number            45983
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10085
_reflns_number_gt                7774
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Nonius COLLECT (Nonius, 1998)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    
'from coordinates of isostructural Pd analogue (s2700a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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^)+(0.0262P)^2^+3.5153P] where P==(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     isomor
_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         10085
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.225217(18) 0.229431(7) 0.427851(9) 0.01599(6) Uani 1 1 d . . .
Cl1 Cl 0.10478(7) 0.19912(3) 0.32204(3) 0.02435(15) Uani 1 1 d . . .
P1 P 0.32244(6) 0.14454(3) 0.45326(3) 0.01719(14) Uani 1 1 d . . .
P2 P 0.33657(6) 0.27207(3) 0.51846(3) 0.01675(14) Uani 1 1 d . . .
O1 O 0.26637(17) 0.10303(7) 0.39565(8) 0.0227(4) Uani 1 1 d . . .
O2 O 0.49898(16) 0.13880(7) 0.46562(8) 0.0208(4) Uani 1 1 d . . .
O3 O 0.29351(18) 0.33045(6) 0.50555(8) 0.0226(4) Uani 1 1 d . . .
O4 O 0.51574(16) 0.27454(6) 0.54805(8) 0.0192(4) Uani 1 1 d . . .
O5 O 0.40055(16) 0.18096(6) 0.58647(8) 0.0176(4) Uani 1 1 d . . .
C1 C 0.3113(2) 0.10858(10) 0.52378(12) 0.0192(6) Uani 1 1 d . . .
C2 C 0.3467(2) 0.13242(9) 0.58411(12) 0.0185(5) Uani 1 1 d . . .
C3 C 0.3275(3) 0.11167(10) 0.64042(13) 0.0229(6) Uani 1 1 d . . .
C4 C 0.2693(3) 0.06329(11) 0.63398(14) 0.0298(7) Uani 1 1 d . . .
H4 H 0.2511 0.0478 0.6705 0.036 Uiso 1 1 calc R . .
C5 C 0.2372(3) 0.03727(11) 0.57488(14) 0.0311(7) Uani 1 1 d . . .
H5 H 0.2003 0.0040 0.5720 0.037 Uiso 1 1 calc R . .
C6 C 0.2584(3) 0.05940(10) 0.52029(13) 0.0261(6) Uani 1 1 d . . .
H6 H 0.2371 0.0412 0.4804 0.031 Uiso 1 1 calc R . .
C7 C 0.2991(2) 0.25980(9) 0.59447(12) 0.0186(6) Uani 1 1 d . . .
C8 C 0.3388(2) 0.21312(9) 0.62199(12) 0.0169(5) Uani 1 1 d . . .
C9 C 0.3184(3) 0.19715(10) 0.67987(12) 0.0213(6) Uani 1 1 d . . .
C10 C 0.2541(3) 0.23146(11) 0.71140(12) 0.0256(6) Uani 1 1 d . . .
H10 H 0.2378 0.2223 0.7513 0.031 Uiso 1 1 calc R . .
C11 C 0.2131(3) 0.27904(11) 0.68543(13) 0.0289(7) Uani 1 1 d . . .
H11 H 0.1703 0.3020 0.7081 0.035 Uiso 1 1 calc R . .
C12 C 0.2338(3) 0.29356(11) 0.62687(13) 0.0257(6) Uani 1 1 d . . .
H12 H 0.2040 0.3259 0.6091 0.031 Uiso 1 1 calc R . .
C13 C 0.3694(3) 0.14389(11) 0.70243(13) 0.0268(6) Uani 1 1 d . . .
C14 C 0.3009(4) 0.12448(12) 0.75364(15) 0.0435(8) Uani 1 1 d . . .
H14A H 0.3311 0.1462 0.7923 0.065 Uiso 1 1 calc R . .
H14B H 0.3358 0.0903 0.7664 0.065 Uiso 1 1 calc R . .
H14C H 0.1919 0.1245 0.7349 0.065 Uiso 1 1 calc R . .
C15 C 0.5431(3) 0.14431(12) 0.73245(14) 0.0371(8) Uani 1 1 d . . .
H15A H 0.5724 0.1647 0.7724 0.056 Uiso 1 1 calc R . .
H15B H 0.5866 0.1585 0.7006 0.056 Uiso 1 1 calc R . .
H15C H 0.5793 0.1100 0.7431 0.056 Uiso 1 1 calc R . .
C16 C 0.1240(3) 0.08361(10) 0.36390(13) 0.0242(6) Uani 1 1 d . . .
C17 C 0.1134(3) 0.04692(10) 0.31604(13) 0.0292(7) Uani 1 1 d . . .
C18 C -0.0316(3) 0.02869(11) 0.28524(15) 0.0383(8) Uani 1 1 d . . .
H18 H -0.0455 0.0035 0.2526 0.046 Uiso 1 1 calc R . .
C19 C -0.1550(3) 0.04580(12) 0.30035(15) 0.0403(8) Uani 1 1 d . . .
H19 H -0.2510 0.0328 0.2775 0.048 Uiso 1 1 calc R . .
C20 C -0.1398(3) 0.08148(12) 0.34820(14) 0.0354(7) Uani 1 1 d . . .
H20 H -0.2243 0.0931 0.3589 0.043 Uiso 1 1 calc R . .
C21 C 0.0021(3) 0.10026(11) 0.38073(13) 0.0287(7) Uani 1 1 d . . .
H21 H 0.0153 0.1245 0.4145 0.034 Uiso 1 1 calc R . .
C22 C 0.2485(3) 0.02932(12) 0.29647(16) 0.0423(8) Uani 1 1 d . . .
C23 C 0.3670(4) 0.00607(15) 0.35663(19) 0.0715(13) Uani 1 1 d . . .
H23A H 0.3978 0.0309 0.3919 0.107 Uiso 1 1 calc R . .
H23B H 0.4538 -0.0044 0.3443 0.107 Uiso 1 1 calc R . .
H23C H 0.3244 -0.0231 0.3719 0.107 Uiso 1 1 calc R . .
C24 C 0.2040(4) -0.01094(15) 0.24281(19) 0.0678(12) Uani 1 1 d . . .
H24A H 0.2921 -0.0212 0.2313 0.102 Uiso 1 1 calc R . .
H24B H 0.1287 0.0027 0.2039 0.102 Uiso 1 1 calc R . .
H24C H 0.1629 -0.0400 0.2589 0.102 Uiso 1 1 calc R . .
C25 C 0.3135(4) 0.07320(14) 0.26798(18) 0.0565(10) Uani 1 1 d . . .
H25A H 0.3421 0.1002 0.3004 0.085 Uiso 1 1 calc R . .
H25B H 0.2382 0.0855 0.2282 0.085 Uiso 1 1 calc R . .
H25C H 0.4014 0.0618 0.2572 0.085 Uiso 1 1 calc R . .
C26 C 0.5809(3) 0.16566(10) 0.43204(13) 0.0214(6) Uani 1 1 d . . .
C27 C 0.7346(3) 0.17207(10) 0.46511(13) 0.0246(6) Uani 1 1 d . . .
C28 C 0.8115(3) 0.19838(11) 0.42961(15) 0.0336(7) Uani 1 1 d . . .
H28 H 0.9148 0.2048 0.4499 0.040 Uiso 1 1 calc R . .
C29 C 0.7441(3) 0.21551(12) 0.36625(16) 0.0399(8) Uani 1 1 d . . .
H29 H 0.8014 0.2329 0.3440 0.048 Uiso 1 1 calc R . .
C30 C 0.5947(3) 0.20736(11) 0.33551(15) 0.0337(7) Uani 1 1 d . . .
H30 H 0.5485 0.2186 0.2918 0.040 Uiso 1 1 calc R . .
C31 C 0.5119(3) 0.18257(10) 0.36905(13) 0.0253(6) Uani 1 1 d . . .
H31 H 0.4081 0.1773 0.3487 0.030 Uiso 1 1 calc R . .
C32 C 0.8145(3) 0.14917(11) 0.53285(14) 0.0287(7) Uani 1 1 d . . .
C33 C 0.8204(3) 0.09207(12) 0.52635(15) 0.0406(8) Uani 1 1 d . . .
H33A H 0.8699 0.0773 0.5695 0.061 Uiso 1 1 calc R . .
H33B H 0.8763 0.0835 0.4965 0.061 Uiso 1 1 calc R . .
H33C H 0.7187 0.0789 0.5089 0.061 Uiso 1 1 calc R . .
C34 C 0.9760(3) 0.16839(14) 0.56046(17) 0.0493(9) Uani 1 1 d . . .
H34A H 0.9754 0.2049 0.5648 0.074 Uiso 1 1 calc R . .
H34B H 1.0313 0.1591 0.5306 0.074 Uiso 1 1 calc R . .
H34C H 1.0241 0.1534 0.6036 0.074 Uiso 1 1 calc R . .
C35 C 0.7379(3) 0.16234(13) 0.58402(14) 0.0411(8) Uani 1 1 d . . .
H35A H 0.7361 0.1988 0.5889 0.062 Uiso 1 1 calc R . .
H35B H 0.7934 0.1472 0.6262 0.062 Uiso 1 1 calc R . .
H35C H 0.6356 0.1495 0.5695 0.062 Uiso 1 1 calc R . .
C36 C 0.1931(3) 0.34122(10) 0.44257(13) 0.0221(6) Uani 1 1 d . . .
C37 C 0.1560(3) 0.39155(10) 0.42763(14) 0.0279(6) Uani 1 1 d . . .
C38 C 0.0487(3) 0.39935(11) 0.36679(15) 0.0352(7) Uani 1 1 d . . .
H38 H 0.0175 0.4326 0.3537 0.042 Uiso 1 1 calc R . .
C39 C -0.0140(3) 0.36031(12) 0.32475(14) 0.0338(7) Uani 1 1 d . . .
H39 H -0.0902 0.3671 0.2846 0.041 Uiso 1 1 calc R . .
C40 C 0.0329(3) 0.31143(11) 0.34044(13) 0.0271(6) Uani 1 1 d . . .
H40 H -0.0079 0.2852 0.3103 0.033 Uiso 1 1 calc R . .
C41 C 0.1407(3) 0.30067(10) 0.40082(12) 0.0204(6) Uani 1 1 d . . .
C42 C 0.2314(3) 0.43512(11) 0.47324(16) 0.0359(7) Uani 1 1 d . . .
C43 C 0.1726(4) 0.48646(12) 0.44241(19) 0.0555(10) Uani 1 1 d . . .
H43A H 0.1890 0.4895 0.3998 0.083 Uiso 1 1 calc R . .
H43B H 0.2260 0.5133 0.4715 0.083 Uiso 1 1 calc R . .
H43C H 0.0657 0.4890 0.4364 0.083 Uiso 1 1 calc R . .
C44 C 0.4001(3) 0.43402(12) 0.48357(17) 0.0448(8) Uani 1 1 d . . .
H44A H 0.4416 0.4019 0.5032 0.067 Uiso 1 1 calc R . .
H44B H 0.4489 0.4614 0.5129 0.067 Uiso 1 1 calc R . .
H44C H 0.4172 0.4380 0.4412 0.067 Uiso 1 1 calc R . .
C45 C 0.2030(4) 0.43169(12) 0.53957(16) 0.0468(9) Uani 1 1 d . . .
H45A H 0.2412 0.3997 0.5606 0.070 Uiso 1 1 calc R . .
H45B H 0.0956 0.4338 0.5326 0.070 Uiso 1 1 calc R . .
H45C H 0.2540 0.4593 0.5678 0.070 Uiso 1 1 calc R . .
C46 C 0.6072(3) 0.30373(10) 0.52125(12) 0.0199(6) Uani 1 1 d . . .
C47 C 0.7190(3) 0.33315(10) 0.56498(13) 0.0237(6) Uani 1 1 d . . .
C48 C 0.8088(3) 0.35950(12) 0.53567(15) 0.0392(8) Uani 1 1 d . . .
H48 H 0.8868 0.3797 0.5627 0.047 Uiso 1 1 calc R . .
C49 C 0.7895(4) 0.35755(14) 0.46900(16) 0.0510(10) Uani 1 1 d . . .
H49 H 0.8535 0.3762 0.4513 0.061 Uiso 1 1 calc R . .
C50 C 0.6772(3) 0.32849(13) 0.42860(15) 0.0441(9) Uani 1 1 d . . .
H50 H 0.6626 0.3273 0.3828 0.053 Uiso 1 1 calc R . .
C51 C 0.5859(3) 0.30113(11) 0.45494(13) 0.0285(7) Uani 1 1 d . . .
H51 H 0.5089 0.2807 0.4275 0.034 Uiso 1 1 calc R . .
C52 C 0.7426(3) 0.33741(11) 0.63923(13) 0.0258(6) Uani 1 1 d . . .
C53 C 0.7689(3) 0.28584(11) 0.67259(14) 0.0347(7) Uani 1 1 d . . .
H53A H 0.6839 0.2639 0.6517 0.052 Uiso 1 1 calc R . .
H53B H 0.7795 0.2897 0.7192 0.052 Uiso 1 1 calc R . .
H53C H 0.8601 0.2710 0.6682 0.052 Uiso 1 1 calc R . .
C54 C 0.6063(3) 0.36246(12) 0.65068(14) 0.0362(7) Uani 1 1 d . . .
H54A H 0.5167 0.3426 0.6293 0.054 Uiso 1 1 calc R . .
H54B H 0.5939 0.3963 0.6321 0.054 Uiso 1 1 calc R . .
H54C H 0.6215 0.3644 0.6979 0.054 Uiso 1 1 calc R . .
C55 C 0.8789(3) 0.37015(11) 0.67332(14) 0.0347(7) Uani 1 1 d . . .
H55A H 0.9687 0.3548 0.6681 0.052 Uiso 1 1 calc R . .
H55B H 0.8901 0.3729 0.7201 0.052 Uiso 1 1 calc R . .
H55C H 0.8649 0.4036 0.6535 0.052 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
Pd1 0.01380(9) 0.01958(11) 0.01398(10) 0.00060(9) 0.00357(7) -0.00169(8)
Cl1 0.0246(3) 0.0311(4) 0.0148(3) -0.0006(3) 0.0026(3) -0.0037(3)
P1 0.0141(3) 0.0202(4) 0.0170(3) -0.0029(3) 0.0046(3) -0.0021(2)
P2 0.0162(3) 0.0170(3) 0.0162(3) -0.0005(3) 0.0038(2) -0.0010(3)
O1 0.0188(8) 0.0257(11) 0.0223(10) -0.0086(8) 0.0046(7) -0.0032(7)
O2 0.0136(8) 0.0257(11) 0.0225(10) 0.0000(8) 0.0051(7) -0.0020(7)
O3 0.0237(9) 0.0169(10) 0.0242(10) 0.0002(8) 0.0033(8) 0.0010(7)
O4 0.0160(8) 0.0218(10) 0.0184(9) 0.0012(8) 0.0037(7) -0.0032(7)
O5 0.0189(8) 0.0178(10) 0.0175(9) -0.0002(7) 0.0078(7) 0.0015(7)
C1 0.0160(11) 0.0195(14) 0.0216(14) 0.0018(11) 0.0051(10) 0.0020(10)
C2 0.0142(11) 0.0166(14) 0.0249(15) 0.0026(11) 0.0064(10) 0.0030(10)
C3 0.0224(12) 0.0246(16) 0.0230(15) 0.0068(12) 0.0092(11) 0.0072(11)
C4 0.0334(15) 0.0256(17) 0.0337(17) 0.0139(13) 0.0152(13) 0.0048(12)
C5 0.0338(15) 0.0179(15) 0.0407(19) 0.0050(14) 0.0108(14) -0.0028(12)
C6 0.0270(14) 0.0229(16) 0.0269(16) 0.0013(12) 0.0063(12) -0.0003(11)
C7 0.0174(11) 0.0213(15) 0.0171(13) -0.0020(11) 0.0055(10) -0.0024(10)
C8 0.0126(11) 0.0222(14) 0.0140(13) -0.0052(10) 0.0018(9) -0.0003(9)
C9 0.0191(12) 0.0268(16) 0.0167(14) -0.0008(12) 0.0037(10) 0.0011(11)
C10 0.0270(13) 0.0381(18) 0.0134(13) -0.0006(13) 0.0087(11) 0.0020(12)
C11 0.0317(14) 0.0308(18) 0.0281(16) -0.0066(13) 0.0151(12) 0.0054(12)
C12 0.0241(13) 0.0259(16) 0.0288(16) 0.0003(13) 0.0110(12) 0.0041(11)
C13 0.0321(14) 0.0302(17) 0.0189(15) 0.0068(12) 0.0092(12) 0.0053(12)
C14 0.066(2) 0.039(2) 0.0349(19) 0.0100(15) 0.0286(17) 0.0074(16)
C15 0.0348(16) 0.049(2) 0.0219(16) 0.0047(14) 0.0007(13) 0.0143(14)
C16 0.0225(13) 0.0212(15) 0.0237(15) 0.0015(12) 0.0000(11) -0.0066(11)
C17 0.0337(15) 0.0167(15) 0.0276(16) 0.0008(12) -0.0039(12) -0.0016(12)
C18 0.0490(19) 0.0212(17) 0.0315(18) 0.0002(13) -0.0060(14) -0.0103(14)
C19 0.0316(16) 0.0356(19) 0.0405(19) 0.0140(16) -0.0072(14) -0.0184(14)
C20 0.0244(14) 0.042(2) 0.0373(18) 0.0138(15) 0.0056(13) -0.0088(13)
C21 0.0245(13) 0.0315(17) 0.0288(16) 0.0019(13) 0.0064(12) -0.0078(12)
C22 0.0464(18) 0.0301(19) 0.042(2) -0.0178(15) 0.0021(15) 0.0063(14)
C23 0.060(2) 0.064(3) 0.073(3) -0.023(2) -0.004(2) 0.036(2)
C24 0.073(3) 0.051(3) 0.070(3) -0.036(2) 0.010(2) 0.004(2)
C25 0.058(2) 0.061(3) 0.061(2) -0.031(2) 0.0338(19) -0.0105(19)
C26 0.0189(12) 0.0222(15) 0.0264(15) -0.0058(12) 0.0117(11) -0.0008(10)
C27 0.0181(12) 0.0257(16) 0.0318(16) -0.0072(12) 0.0107(11) 0.0000(11)
C28 0.0161(13) 0.0373(19) 0.049(2) -0.0046(15) 0.0128(13) -0.0025(12)
C29 0.0322(15) 0.044(2) 0.053(2) 0.0057(16) 0.0272(15) -0.0045(14)
C30 0.0337(15) 0.0394(19) 0.0336(18) 0.0048(14) 0.0186(13) 0.0034(13)
C31 0.0206(12) 0.0292(17) 0.0284(16) -0.0049(13) 0.0110(11) -0.0019(11)
C32 0.0164(12) 0.0355(18) 0.0324(17) -0.0101(13) 0.0052(11) 0.0019(11)
C33 0.0416(17) 0.037(2) 0.0379(19) 0.0000(15) 0.0060(15) 0.0118(14)
C34 0.0221(15) 0.065(3) 0.053(2) -0.0056(19) 0.0017(14) -0.0015(15)
C35 0.0272(15) 0.061(2) 0.0289(17) -0.0113(16) 0.0007(13) 0.0133(14)
C36 0.0166(12) 0.0263(16) 0.0244(15) 0.0076(12) 0.0079(11) 0.0016(10)
C37 0.0245(13) 0.0231(16) 0.0385(17) 0.0057(13) 0.0135(12) 0.0015(11)
C38 0.0336(15) 0.0254(17) 0.0458(19) 0.0176(15) 0.0118(14) 0.0081(13)
C39 0.0268(14) 0.0366(19) 0.0327(17) 0.0116(14) 0.0020(13) 0.0064(13)
C40 0.0218(13) 0.0297(17) 0.0280(16) 0.0056(13) 0.0054(11) -0.0016(11)
C41 0.0183(12) 0.0239(15) 0.0208(14) 0.0089(12) 0.0087(11) 0.0022(10)
C42 0.0365(16) 0.0190(16) 0.051(2) 0.0062(14) 0.0116(15) 0.0027(12)
C43 0.060(2) 0.0219(19) 0.076(3) 0.0044(18) 0.0089(19) 0.0048(16)
C44 0.0382(17) 0.0256(18) 0.067(2) 0.0062(16) 0.0124(16) -0.0087(14)
C45 0.057(2) 0.0277(19) 0.055(2) -0.0095(16) 0.0169(18) -0.0005(15)
C46 0.0175(12) 0.0216(15) 0.0225(14) 0.0002(11) 0.0089(10) -0.0002(10)
C47 0.0192(12) 0.0247(15) 0.0265(15) -0.0033(12) 0.0064(11) 0.0004(11)
C48 0.0313(15) 0.048(2) 0.0378(19) -0.0047(15) 0.0106(14) -0.0195(14)
C49 0.0453(19) 0.073(3) 0.042(2) 0.0000(19) 0.0246(16) -0.0260(18)
C50 0.0478(18) 0.063(3) 0.0263(17) 0.0006(16) 0.0191(15) -0.0138(17)
C51 0.0278(14) 0.0359(18) 0.0217(15) -0.0042(13) 0.0077(12) -0.0058(12)
C52 0.0237(13) 0.0278(16) 0.0224(15) -0.0037(12) 0.0023(11) -0.0024(11)
C53 0.0398(16) 0.0352(18) 0.0212(16) -0.0014(13) -0.0014(13) -0.0055(13)
C54 0.0319(15) 0.044(2) 0.0310(17) -0.0140(15) 0.0084(13) -0.0006(14)
C55 0.0311(15) 0.0302(18) 0.0355(18) -0.0090(14) 0.0003(13) -0.0028(13)

_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
Pd1 C41 2.073(3) . ?
Pd1 P2 2.2131(7) . ?
Pd1 Cl1 2.3417(6) . ?
Pd1 P1 2.4417(7) . ?
P1 O2 1.6118(16) . ?
P1 O1 1.6207(18) . ?
P1 C1 1.826(3) . ?
P2 O4 1.6106(16) . ?
P2 O3 1.6126(18) . ?
P2 C7 1.809(2) . ?
O1 C16 1.401(3) . ?
O2 C26 1.411(3) . ?
O3 C36 1.415(3) . ?
O4 C46 1.416(3) . ?
O5 C2 1.387(3) . ?
O5 C8 1.394(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.398(4) . ?
C2 C3 1.395(3) . ?
C3 C4 1.394(4) . ?
C3 C13 1.530(4) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 C12 1.397(4) . ?
C8 C9 1.386(3) . ?
C9 C10 1.390(4) . ?
C9 C13 1.530(4) . ?
C10 C11 1.392(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.534(4) . ?
C13 C15 1.562(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.386(4) . ?
C16 C17 1.401(4) . ?
C17 C18 1.406(4) . ?
C17 C22 1.540(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C24 1.535(4) . ?
C22 C25 1.538(5) . ?
C22 C23 1.547(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.380(4) . ?
C26 C27 1.411(3) . ?
C27 C28 1.399(4) . ?
C27 C32 1.539(4) . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.533(4) . ?
C32 C35 1.538(4) . ?
C32 C34 1.540(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.393(4) . ?
C36 C37 1.400(4) . ?
C37 C38 1.393(4) . ?
C37 C42 1.542(4) . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.402(3) . ?
C40 H40 0.9500 . ?
C42 C45 1.536(4) . ?
C42 C44 1.540(4) . ?
C42 C43 1.547(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.377(4) . ?
C46 C47 1.410(3) . ?
C47 C48 1.397(4) . ?
C47 C52 1.545(4) . ?
C48 C49 1.388(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.536(4) . ?
C52 C55 1.537(4) . ?
C52 C54 1.540(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

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
C41 Pd1 P2 78.94(7) . . ?
C41 Pd1 Cl1 91.12(7) . . ?
P2 Pd1 Cl1 169.07(3) . . ?
C41 Pd1 P1 176.82(7) . . ?
P2 Pd1 P1 103.91(2) . . ?
Cl1 Pd1 P1 85.93(2) . . ?
O2 P1 O1 97.54(9) . . ?
O2 P1 C1 98.23(10) . . ?
O1 P1 C1 100.62(11) . . ?
O2 P1 Pd1 114.94(7) . . ?
O1 P1 Pd1 117.07(7) . . ?
C1 P1 Pd1 123.85(8) . . ?
O4 P2 O3 101.82(9) . . ?
O4 P2 C7 97.68(10) . . ?
O3 P2 C7 102.67(11) . . ?
O4 P2 Pd1 121.03(7) . . ?
O3 P2 Pd1 108.79(7) . . ?
C7 P2 Pd1 121.83(8) . . ?
C16 O1 P1 131.00(16) . . ?
C26 O2 P1 125.11(15) . . ?
C36 O3 P2 114.66(16) . . ?
C46 O4 P2 124.30(15) . . ?
C2 O5 C8 112.49(18) . . ?
C2 C1 C6 117.2(2) . . ?
C2 C1 P1 118.35(19) . . ?
C6 C1 P1 124.3(2) . . ?
O5 C2 C1 116.1(2) . . ?
O5 C2 C3 119.1(2) . . ?
C1 C2 C3 124.8(2) . . ?
C4 C3 C2 116.0(2) . . ?
C4 C3 C13 126.3(2) . . ?
C2 C3 C13 117.7(2) . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 118.2(2) . . ?
C8 C7 P2 116.51(18) . . ?
C12 C7 P2 125.3(2) . . ?
C7 C8 C9 124.5(2) . . ?
C7 C8 O5 115.2(2) . . ?
C9 C8 O5 120.3(2) . . ?
C8 C9 C10 116.3(2) . . ?
C8 C9 C13 116.8(2) . . ?
C10 C9 C13 126.9(2) . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 118.9(3) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
C3 C13 C9 106.1(2) . . ?
C3 C13 C14 112.6(2) . . ?
C9 C13 C14 112.3(2) . . ?
C3 C13 C15 108.2(2) . . ?
C9 C13 C15 107.9(2) . . ?
C14 C13 C15 109.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 O1 120.2(2) . . ?
C21 C16 C17 123.0(2) . . ?
O1 C16 C17 116.8(2) . . ?
C16 C17 C18 114.8(3) . . ?
C16 C17 C22 122.8(2) . . ?
C18 C17 C22 122.3(3) . . ?
C19 C18 C17 122.9(3) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C16 C21 C20 120.1(3) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C24 C22 C25 106.4(3) . . ?
C24 C22 C17 111.5(3) . . ?
C25 C22 C17 110.3(3) . . ?
C24 C22 C23 107.5(3) . . ?
C25 C22 C23 111.4(3) . . ?
C17 C22 C23 109.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 O2 120.3(2) . . ?
C31 C26 C27 123.0(2) . . ?
O2 C26 C27 116.7(2) . . ?
C28 C27 C26 114.6(2) . . ?
C28 C27 C32 122.2(2) . . ?
C26 C27 C32 123.1(2) . . ?
C29 C28 C27 123.1(2) . . ?
C29 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.3(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C26 C31 C30 119.8(2) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C35 109.4(3) . . ?
C33 C32 C27 109.3(2) . . ?
C35 C32 C27 112.7(2) . . ?
C33 C32 C34 107.8(2) . . ?
C35 C32 C34 106.4(2) . . ?
C27 C32 C34 111.2(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 125.9(2) . . ?
C41 C36 O3 116.9(2) . . ?
C37 C36 O3 117.2(2) . . ?
C38 C37 C36 114.4(3) . . ?
C38 C37 C42 122.4(3) . . ?
C36 C37 C42 123.1(2) . . ?
C39 C38 C37 122.3(3) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C41 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 116.3(2) . . ?
C36 C41 Pd1 120.39(18) . . ?
C40 C41 Pd1 123.3(2) . . ?
C45 C42 C44 110.1(3) . . ?
C45 C42 C37 111.3(2) . . ?
C44 C42 C37 109.0(2) . . ?
C45 C42 C43 107.8(3) . . ?
C44 C42 C43 107.0(2) . . ?
C37 C42 C43 111.4(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 123.5(2) . . ?
C51 C46 O4 119.1(2) . . ?
C47 C46 O4 117.4(2) . . ?
C48 C47 C46 114.4(2) . . ?
C48 C47 C52 121.4(2) . . ?
C46 C47 C52 124.2(2) . . ?
C49 C48 C47 123.3(3) . . ?
C49 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 119.7(3) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C46 C51 C50 119.5(3) . . ?
C46 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C53 C52 C55 107.5(2) . . ?
C53 C52 C54 109.5(2) . . ?
C55 C52 C54 107.1(2) . . ?
C53 C52 C47 111.5(2) . . ?
C55 C52 C47 111.0(2) . . ?
C54 C52 C47 110.1(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pd1 P1 O2 -64.73(8) . . . . ?
Cl1 Pd1 P1 O2 110.43(7) . . . . ?
P2 Pd1 P1 O1 -178.31(7) . . . . ?
Cl1 Pd1 P1 O1 -3.15(7) . . . . ?
P2 Pd1 P1 C1 55.39(10) . . . . ?
Cl1 Pd1 P1 C1 -129.44(10) . . . . ?
C41 Pd1 P2 O4 -121.17(10) . . . . ?
Cl1 Pd1 P2 O4 -96.28(14) . . . . ?
P1 Pd1 P2 O4 57.39(8) . . . . ?
C41 Pd1 P2 O3 -3.97(9) . . . . ?
Cl1 Pd1 P2 O3 20.92(15) . . . . ?
P1 Pd1 P2 O3 174.59(7) . . . . ?
C41 Pd1 P2 C7 114.97(12) . . . . ?
Cl1 Pd1 P2 C7 139.87(14) . . . . ?
P1 Pd1 P2 C7 -66.47(10) . . . . ?
O2 P1 O1 C16 173.4(2) . . . . ?
C1 P1 O1 C16 73.5(2) . . . . ?
Pd1 P1 O1 C16 -63.6(2) . . . . ?
O1 P1 O2 C26 88.6(2) . . . . ?
C1 P1 O2 C26 -169.45(19) . . . . ?
Pd1 P1 O2 C26 -36.0(2) . . . . ?
O4 P2 O3 C36 131.22(15) . . . . ?
C7 P2 O3 C36 -128.00(16) . . . . ?
Pd1 P2 O3 C36 2.36(16) . . . . ?
O3 P2 O4 C46 -45.8(2) . . . . ?
C7 P2 O4 C46 -150.50(19) . . . . ?
Pd1 P2 O4 C46 74.89(19) . . . . ?
O2 P1 C1 C2 82.86(19) . . . . ?
O1 P1 C1 C2 -177.82(18) . . . . ?
Pd1 P1 C1 C2 -44.7(2) . . . . ?
O2 P1 C1 C6 -102.2(2) . . . . ?
O1 P1 C1 C6 -2.9(2) . . . . ?
Pd1 P1 C1 C6 130.23(19) . . . . ?
C8 O5 C2 C1 137.1(2) . . . . ?
C8 O5 C2 C3 -40.9(3) . . . . ?
C6 C1 C2 O5 179.3(2) . . . . ?
P1 C1 C2 O5 -5.4(3) . . . . ?
C6 C1 C2 C3 -2.8(4) . . . . ?
P1 C1 C2 C3 172.49(19) . . . . ?
O5 C2 C3 C4 178.3(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
O5 C2 C3 C13 -0.8(3) . . . . ?
C1 C2 C3 C13 -178.6(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C13 C3 C4 C5 -179.1(2) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C2 C1 C6 C5 2.8(3) . . . . ?
P1 C1 C6 C5 -172.20(19) . . . . ?
O4 P2 C7 C8 -70.14(19) . . . . ?
O3 P2 C7 C8 -174.15(17) . . . . ?
Pd1 P2 C7 C8 64.0(2) . . . . ?
O4 P2 C7 C12 109.9(2) . . . . ?
O3 P2 C7 C12 5.9(2) . . . . ?
Pd1 P2 C7 C12 -116.0(2) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
P2 C7 C8 C9 -179.92(19) . . . . ?
C12 C7 C8 O5 178.7(2) . . . . ?
P2 C7 C8 O5 -1.2(3) . . . . ?
C2 O5 C8 C7 -137.7(2) . . . . ?
C2 O5 C8 C9 41.0(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
O5 C8 C9 C10 -179.0(2) . . . . ?
C7 C8 C9 C13 179.8(2) . . . . ?
O5 C8 C9 C13 1.2(3) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C13 C9 C10 C11 179.8(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C7 -1.0(4) . . . . ?
C8 C7 C12 C11 0.7(4) . . . . ?
P2 C7 C12 C11 -179.37(19) . . . . ?
C4 C3 C13 C9 -139.8(3) . . . . ?
C2 C3 C13 C9 39.3(3) . . . . ?
C4 C3 C13 C14 -16.5(4) . . . . ?
C2 C3 C13 C14 162.5(2) . . . . ?
C4 C3 C13 C15 104.6(3) . . . . ?
C2 C3 C13 C15 -76.4(3) . . . . ?
C8 C9 C13 C3 -39.2(3) . . . . ?
C10 C9 C13 C3 141.0(3) . . . . ?
C8 C9 C13 C14 -162.7(2) . . . . ?
C10 C9 C13 C14 17.6(4) . . . . ?
C8 C9 C13 C15 76.5(3) . . . . ?
C10 C9 C13 C15 -103.3(3) . . . . ?
P1 O1 C16 C21 0.2(4) . . . . ?
P1 O1 C16 C17 -179.02(19) . . . . ?
C21 C16 C17 C18 1.1(4) . . . . ?
O1 C16 C17 C18 -179.7(2) . . . . ?
C21 C16 C17 C22 178.7(3) . . . . ?
O1 C16 C17 C22 -2.1(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C22 C17 C18 C19 -177.1(3) . . . . ?
C17 C18 C19 C20 -1.4(5) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
O1 C16 C21 C20 178.9(2) . . . . ?
C17 C16 C21 C20 -1.9(4) . . . . ?
C19 C20 C21 C16 1.1(4) . . . . ?
C16 C17 C22 C24 -179.8(3) . . . . ?
C18 C17 C22 C24 -2.4(4) . . . . ?
C16 C17 C22 C25 -61.8(4) . . . . ?
C18 C17 C22 C25 115.7(3) . . . . ?
C16 C17 C22 C23 61.3(4) . . . . ?
C18 C17 C22 C23 -121.3(3) . . . . ?
P1 O2 C26 C31 -27.9(3) . . . . ?
P1 O2 C26 C27 154.61(18) . . . . ?
C31 C26 C27 C28 1.8(4) . . . . ?
O2 C26 C27 C28 179.2(2) . . . . ?
C31 C26 C27 C32 -174.3(3) . . . . ?
O2 C26 C27 C32 3.1(4) . . . . ?
C26 C27 C28 C29 -2.0(4) . . . . ?
C32 C27 C28 C29 174.2(3) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C31 1.0(5) . . . . ?
O2 C26 C31 C30 -177.6(2) . . . . ?
C27 C26 C31 C30 -0.3(4) . . . . ?
C29 C30 C31 C26 -1.2(4) . . . . ?
C28 C27 C32 C33 -107.0(3) . . . . ?
C26 C27 C32 C33 68.8(3) . . . . ?
C28 C27 C32 C35 131.2(3) . . . . ?
C26 C27 C32 C35 -52.9(4) . . . . ?
C28 C27 C32 C34 11.9(4) . . . . ?
C26 C27 C32 C34 -172.3(3) . . . . ?
P2 O3 C36 C41 2.0(3) . . . . ?
P2 O3 C36 C37 -177.63(18) . . . . ?
C41 C36 C37 C38 4.8(4) . . . . ?
O3 C36 C37 C38 -175.6(2) . . . . ?
C41 C36 C37 C42 -173.0(2) . . . . ?
O3 C36 C37 C42 6.6(4) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C42 C37 C38 C39 177.1(3) . . . . ?
C37 C38 C39 C40 -2.9(4) . . . . ?
C38 C39 C40 C41 2.8(4) . . . . ?
C37 C36 C41 C40 -5.0(4) . . . . ?
O3 C36 C41 C40 175.4(2) . . . . ?
C37 C36 C41 Pd1 173.49(19) . . . . ?
O3 C36 C41 Pd1 -6.1(3) . . . . ?
C39 C40 C41 C36 1.0(4) . . . . ?
C39 C40 C41 Pd1 -177.47(19) . . . . ?
P2 Pd1 C41 C36 5.74(18) . . . . ?
Cl1 Pd1 C41 C36 -169.68(19) . . . . ?
P2 Pd1 C41 C40 -175.9(2) . . . . ?
Cl1 Pd1 C41 C40 8.7(2) . . . . ?
C38 C37 C42 C45 120.2(3) . . . . ?
C36 C37 C42 C45 -62.1(3) . . . . ?
C38 C37 C42 C44 -118.1(3) . . . . ?
C36 C37 C42 C44 59.5(3) . . . . ?
C38 C37 C42 C43 -0.2(4) . . . . ?
C36 C37 C42 C43 177.4(3) . . . . ?
P2 O4 C46 C51 -48.8(3) . . . . ?
P2 O4 C46 C47 132.8(2) . . . . ?
C51 C46 C47 C48 -0.6(4) . . . . ?
O4 C46 C47 C48 177.7(2) . . . . ?
C51 C46 C47 C52 178.7(2) . . . . ?
O4 C46 C47 C52 -3.1(4) . . . . ?
C46 C47 C48 C49 0.6(5) . . . . ?
C52 C47 C48 C49 -178.7(3) . . . . ?
C47 C48 C49 C50 0.0(6) . . . . ?
C48 C49 C50 C51 -0.7(6) . . . . ?
C47 C46 C51 C50 -0.1(4) . . . . ?
O4 C46 C51 C50 -178.3(3) . . . . ?
C49 C50 C51 C46 0.8(5) . . . . ?
C48 C47 C52 C53 -123.6(3) . . . . ?
C46 C47 C52 C53 57.1(3) . . . . ?
C48 C47 C52 C55 -3.9(4) . . . . ?
C46 C47 C52 C55 176.9(2) . . . . ?
C48 C47 C52 C54 114.6(3) . . . . ?
C46 C47 C52 C54 -64.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.066
#======END

data_4
_database_code_CSD               220611
_audit_creation_method           SHELXL97
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C59 H68 Cl2 O9 P2 Pd, C2 H3 N'
_chemical_formula_sum            'C61 H71 Cl2 N O9 P2 Pd'
_chemical_formula_weight         1201.43

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   11.5297(3)
_cell_length_b                   20.7719(3)
_cell_length_c                   24.2993(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5819.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    81907
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_crystal_preparation       
'recrystallized from dichloromethane/acetonitrile'
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   'DELABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_reflns_number            31225
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5882
_reflns_number_gt                4568
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Nonius COLLECT (Nonius, 1998)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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.

The methoxy substituents of the diphosphonite ligand are disordered
over two
sets of positions with fixed occupancies of 50%.  The acetonitrile
solvent
molecule is also disordered over two sets of positions with fixed
occupancies
of 50%.
;

_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^)+(0.0302P)^2^+5.8501P] where P==(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5882
_refine_ls_number_parameters     386
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.60435(2) 0.2500 0.379750(11) 0.02330(9) Uani 1 2 d S . .
Cl1 Cl 0.56488(9) 0.2500 0.28771(3) 0.0283(2) Uani 1 2 d S . .
Cl2 Cl 0.66236(9) 0.2500 0.47144(4) 0.0360(2) Uani 1 2 d S . .
P1 P 0.55872(6) 0.14410(3) 0.39046(3) 0.02513(16) Uani 1 1 d . . .
O2 O 0.50834(15) 0.11151(7) 0.33556(7) 0.0243(4) Uani 1 1 d . . .
O3 O 0.64503(15) 0.09094(9) 0.41606(7) 0.0309(4) Uani 1 1 d . A .
O4 O 0.4003(2) 0.2500 0.43374(9) 0.0273(6) Uani 1 2 d S . .
C2 C 0.4481(2) 0.13930(13) 0.44392(10) 0.0290(6) Uani 1 1 d . . .
C3 C 0.3848(2) 0.19266(13) 0.46201(10) 0.0284(6) Uani 1 1 d . . .
C4 C 0.3063(2) 0.18993(14) 0.50555(10) 0.0341(7) Uani 1 1 d . . .
C5 C 0.2883(3) 0.13009(16) 0.52966(12) 0.0440(8) Uani 1 1 d . . .
H5 H 0.2350 0.1265 0.5593 0.053 Uiso 1 1 calc R . .
C6 C 0.3457(3) 0.07577(17) 0.51171(13) 0.0475(8) Uani 1 1 d . . .
H6 H 0.3299 0.0353 0.5283 0.057 Uiso 1 1 calc R . .
C7 C 0.4264(2) 0.07999(15) 0.46963(12) 0.0384(7) Uani 1 1 d . . .
H7 H 0.4671 0.0426 0.4581 0.046 Uiso 1 1 calc R . .
C8 C 0.2382(4) 0.2500 0.52214(16) 0.0402(10) Uani 1 2 d S . .
C9 C 0.2124(6) 0.2500 0.5844(2) 0.0815(19) Uani 1 2 d S . .
H9A H 0.1677 0.2115 0.5939 0.122 Uiso 1 1 d R . .
H9B H 0.2856 0.2500 0.6049 0.122 Uiso 1 2 d SR . .
C10 C 0.1229(4) 0.2500 0.4899(2) 0.0561(13) Uani 1 2 d S . .
H10A H 0.0781 0.2115 0.4994 0.084 Uiso 1 1 d R . .
H10B H 0.1392 0.2500 0.4503 0.084 Uiso 1 2 d SR . .
C11 C 0.4515(2) 0.05119(12) 0.33807(11) 0.0278(6) Uani 1 1 d . A .
C12 C 0.3334(2) 0.04789(12) 0.32461(11) 0.0297(6) Uani 1 1 d . . .
C13 C 0.2813(3) -0.01174(14) 0.33219(14) 0.0468(8) Uani 1 1 d . A .
H13 H 0.2008 -0.0161 0.3248 0.056 Uiso 1 1 calc R . .
C14 C 0.3429(3) -0.06519(14) 0.35023(18) 0.0628(11) Uani 1 1 d D . .
C15 C 0.4610(3) -0.06118(14) 0.35831(16) 0.0527(9) Uani 1 1 d . A .
H15 H 0.5038 -0.0984 0.3684 0.063 Uiso 1 1 calc R . .
C16 C 0.5177(2) -0.00237(13) 0.35161(12) 0.0343(7) Uani 1 1 d . . .
C17 C 0.6467(2) -0.00114(12) 0.35619(12) 0.0316(6) Uani 1 1 d . A .
C18 C 0.7081(2) -0.05072(13) 0.33065(12) 0.0349(7) Uani 1 1 d . . .
H18 H 0.6681 -0.0817 0.3091 0.042 Uiso 1 1 calc R A .
C19 C 0.8263(2) -0.05479(12) 0.33671(12) 0.0363(7) Uani 1 1 d D A .
C20 C 0.8854(2) -0.01031(12) 0.36927(11) 0.0330(6) Uani 1 1 d . . .
H20 H 0.9669 -0.0147 0.3737 0.040 Uiso 1 1 calc R A .
C21 C 0.8285(2) 0.04049(12) 0.39553(10) 0.0287(6) Uani 1 1 d . A .
C22 C 0.7085(2) 0.04428(12) 0.38654(11) 0.0294(6) Uani 1 1 d . . .
C23 C 0.2652(2) 0.10422(11) 0.29878(10) 0.0248(6) Uani 1 1 d . . .
C24 C 0.3271(2) 0.12616(12) 0.24593(10) 0.0300(6) Uani 1 1 d . . .
H24A H 0.2840 0.1619 0.2293 0.045 Uiso 1 1 calc R . .
H24B H 0.3307 0.0902 0.2199 0.045 Uiso 1 1 calc R . .
H24C H 0.4059 0.1403 0.2549 0.045 Uiso 1 1 calc R . .
C25 C 0.2538(2) 0.16145(12) 0.33847(11) 0.0325(6) Uani 1 1 d . . .
H25A H 0.2104 0.1962 0.3205 0.049 Uiso 1 1 calc R . .
H25B H 0.3312 0.1770 0.3485 0.049 Uiso 1 1 calc R . .
H25C H 0.2125 0.1477 0.3717 0.049 Uiso 1 1 calc R . .
C26 C 0.1423(2) 0.08353(13) 0.28219(11) 0.0297(6) Uani 1 1 d . . .
H26A H 0.1468 0.0470 0.2568 0.045 Uiso 1 1 calc R . .
H26B H 0.1028 0.1195 0.2641 0.045 Uiso 1 1 calc R . .
H26C H 0.0987 0.0709 0.3151 0.045 Uiso 1 1 calc R . .
O5A O 0.2975(4) -0.13006(19) 0.3461(2) 0.0385(9) Uani 0.50 1 d PD A 1
C27A C 0.1746(5) -0.1351(3) 0.3446(3) 0.0536(13) Uani 0.50 1 d PD A 1
H27A H 0.1523 -0.1805 0.3418 0.080 Uiso 0.50 1 calc PR A 1
H27B H 0.1448 -0.1116 0.3125 0.080 Uiso 0.50 1 calc PR A 1
H27C H 0.1418 -0.1166 0.3783 0.080 Uiso 0.50 1 calc PR A 1
O5B O 0.2742(4) -0.1135(2) 0.3725(2) 0.0385(9) Uani 0.50 1 d PD A 2
C27B C 0.3310(6) -0.1657(3) 0.3984(3) 0.0536(13) Uani 0.50 1 d PD A 2
H27D H 0.2731 -0.1960 0.4126 0.080 Uiso 0.50 1 calc PR A 2
H27E H 0.3784 -0.1496 0.4289 0.080 Uiso 0.50 1 calc PR A 2
H27F H 0.3808 -0.1877 0.3717 0.080 Uiso 0.50 1 calc PR A 2
O6A O 0.8935(9) -0.0986(5) 0.3072(6) 0.038(2) Uani 0.50 1 d PD A 3
C28A C 0.8444(5) -0.1484(3) 0.2741(3) 0.0510(12) Uani 0.50 1 d PD A 3
H28A H 0.9067 -0.1737 0.2572 0.077 Uiso 0.50 1 calc PR A 3
H28B H 0.7962 -0.1292 0.2452 0.077 Uiso 0.50 1 calc PR A 3
H28C H 0.7965 -0.1765 0.2972 0.077 Uiso 0.50 1 calc PR A 3
O6B O 0.8807(9) -0.1095(5) 0.3167(7) 0.038(2) Uani 0.50 1 d PD A 4
C28B C 1.0014(5) -0.1040(3) 0.3089(3) 0.0510(12) Uani 0.50 1 d PD A 4
H28D H 1.0321 -0.1449 0.2950 0.077 Uiso 0.50 1 calc PR A 4
H28E H 1.0386 -0.0937 0.3441 0.077 Uiso 0.50 1 calc PR A 4
H28F H 1.0175 -0.0697 0.2823 0.077 Uiso 0.50 1 calc PR A 4
C29 C 0.8955(2) 0.08906(13) 0.43119(11) 0.0309(6) Uani 1 1 d . . .
C30 C 1.0222(2) 0.06799(14) 0.43961(12) 0.0377(7) Uani 1 1 d . A .
H30A H 1.0625 0.0998 0.4624 0.057 Uiso 1 1 calc R . .
H30B H 1.0608 0.0647 0.4038 0.057 Uiso 1 1 calc R . .
H30C H 1.0239 0.0260 0.4580 0.057 Uiso 1 1 calc R . .
C31 C 0.8966(3) 0.15473(13) 0.40150(12) 0.0344(6) Uani 1 1 d . A .
H31A H 0.9390 0.1861 0.4239 0.052 Uiso 1 1 calc R . .
H31B H 0.8167 0.1696 0.3961 0.052 Uiso 1 1 calc R . .
H31C H 0.9348 0.1501 0.3657 0.052 Uiso 1 1 calc R . .
C32 C 0.8420(3) 0.09533(15) 0.48901(11) 0.0393(7) Uani 1 1 d . A .
H32A H 0.8866 0.1266 0.5106 0.059 Uiso 1 1 calc R . .
H32B H 0.8439 0.0534 0.5075 0.059 Uiso 1 1 calc R . .
H32C H 0.7615 0.1100 0.4858 0.059 Uiso 1 1 calc R . .
N1A N 0.557(2) 0.7500 0.3055(6) 0.084(4) Uani 0.50 2 d SPD B 5
C33A C 0.5124(8) 0.7500 0.3474(3) 0.044(2) Uani 0.50 2 d SPD B 5
C34A C 0.4540(8) 0.7500 0.3997(3) 0.043(2) Uani 0.50 2 d SPD B 5
H34A H 0.4440 0.7944 0.4124 0.064 Uiso 0.25 1 calc PR B 5
H34B H 0.5004 0.7260 0.4266 0.064 Uiso 0.25 1 calc PR B 5
H34C H 0.3779 0.7296 0.3958 0.064 Uiso 0.25 1 calc PR B 5
N1B N 0.5788(17) 0.7500 0.2877(9) 0.084(4) Uani 0.50 2 d SPD C 6
C33B C 0.6740(8) 0.7500 0.2754(4) 0.048(2) Uani 0.50 2 d SPD C 6
C34B C 0.7962(7) 0.7500 0.2617(4) 0.048(2) Uani 0.50 2 d SPD C 6
H34D H 0.8228 0.7056 0.2567 0.071 Uiso 0.25 1 calc PR C 6
H34E H 0.8402 0.7702 0.2916 0.071 Uiso 0.25 1 calc PR C 6
H34F H 0.8083 0.7742 0.2276 0.071 Uiso 0.25 1 calc PR C 6

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
Pd1 0.02237(16) 0.02602(15) 0.02151(14) 0.000 0.00041(12) 0.000
Cl1 0.0414(6) 0.0222(4) 0.0214(4) 0.000 0.0011(4) 0.000
Cl2 0.0317(6) 0.0511(6) 0.0250(5) 0.000 -0.0056(4) 0.000
P1 0.0216(4) 0.0277(3) 0.0261(3) 0.0075(3) -0.0001(3) 0.0010(3)
O2 0.0244(10) 0.0209(8) 0.0275(9) 0.0067(7) -0.0012(8) -0.0008(7)
O3 0.0242(10) 0.0367(10) 0.0317(10) 0.0116(8) -0.0014(8) 0.0055(8)
O4 0.0288(14) 0.0340(14) 0.0191(12) 0.000 0.0026(11) 0.000
C2 0.0202(14) 0.0420(16) 0.0249(13) 0.0107(11) -0.0027(11) -0.0014(12)
C3 0.0223(15) 0.0418(15) 0.0210(12) 0.0076(11) -0.0039(11) -0.0019(12)
C4 0.0219(15) 0.0602(19) 0.0202(13) 0.0073(12) -0.0037(11) -0.0010(13)
C5 0.0277(17) 0.074(2) 0.0300(15) 0.0215(15) 0.0039(13) -0.0004(16)
C6 0.0332(17) 0.062(2) 0.0471(18) 0.0333(16) 0.0044(15) 0.0012(16)
C7 0.0262(16) 0.0475(17) 0.0415(16) 0.0188(14) -0.0004(13) 0.0023(13)
C8 0.033(2) 0.062(3) 0.026(2) 0.000 0.0052(18) 0.000
C9 0.110(5) 0.096(4) 0.038(3) 0.000 0.036(3) 0.000
C10 0.024(3) 0.056(3) 0.088(4) 0.000 -0.002(2) 0.000
C11 0.0262(15) 0.0228(13) 0.0343(14) 0.0102(11) -0.0004(12) -0.0029(11)
C12 0.0251(15) 0.0261(14) 0.0380(15) 0.0112(11) -0.0020(12) -0.0008(11)
C13 0.0238(16) 0.0352(16) 0.082(2) 0.0231(16) -0.0065(16) -0.0025(13)
C14 0.0314(18) 0.0305(17) 0.126(3) 0.0370(19) -0.010(2) -0.0088(14)
C15 0.0273(17) 0.0312(16) 0.100(3) 0.0320(17) -0.0095(18) -0.0010(13)
C16 0.0264(15) 0.0286(14) 0.0479(17) 0.0153(12) -0.0042(13) -0.0016(12)
C17 0.0239(14) 0.0269(14) 0.0439(15) 0.0180(12) -0.0039(13) -0.0005(12)
C18 0.0277(16) 0.0259(14) 0.0510(17) 0.0131(13) -0.0059(13) -0.0030(12)
C19 0.0314(17) 0.0239(14) 0.0535(18) 0.0120(13) 0.0021(14) 0.0009(12)
C20 0.0224(14) 0.0298(14) 0.0468(17) 0.0123(12) 0.0009(13) 0.0009(12)
C21 0.0241(15) 0.0297(14) 0.0322(14) 0.0165(11) 0.0010(11) -0.0002(11)
C22 0.0252(15) 0.0294(14) 0.0335(14) 0.0157(11) 0.0011(12) 0.0035(11)
C23 0.0213(14) 0.0234(13) 0.0295(13) 0.0027(10) -0.0029(11) 0.0025(11)
C24 0.0279(16) 0.0327(14) 0.0295(13) 0.0051(11) -0.0010(12) 0.0022(12)
C25 0.0297(16) 0.0335(14) 0.0343(14) -0.0018(12) -0.0038(12) 0.0048(12)
C26 0.0248(14) 0.0304(14) 0.0340(14) 0.0022(11) -0.0040(12) 0.0028(11)
O5A 0.029(2) 0.025(2) 0.061(3) 0.0091(18) 0.000(2) -0.0065(16)
C27A 0.040(3) 0.027(2) 0.093(4) 0.014(2) 0.008(3) -0.0037(19)
O5B 0.029(2) 0.025(2) 0.061(3) 0.0091(18) 0.000(2) -0.0065(16)
C27B 0.040(3) 0.027(2) 0.093(4) 0.014(2) 0.008(3) -0.0037(19)
O6A 0.044(2) 0.014(3) 0.056(5) 0.004(4) 0.003(2) -0.006(2)
C28A 0.032(3) 0.043(3) 0.078(3) -0.021(2) 0.012(2) 0.004(2)
O6B 0.044(2) 0.014(3) 0.056(5) 0.004(4) 0.003(2) -0.006(2)
C28B 0.032(3) 0.043(3) 0.078(3) -0.021(2) 0.012(2) 0.004(2)
C29 0.0252(14) 0.0347(14) 0.0328(14) 0.0094(11) -0.0035(12) 0.0015(12)
C30 0.0275(16) 0.0451(17) 0.0406(16) 0.0082(13) -0.0028(13) 0.0010(13)
C31 0.0297(16) 0.0340(15) 0.0397(15) 0.0046(12) -0.0034(13) -0.0040(13)
C32 0.0316(17) 0.0537(19) 0.0328(15) 0.0068(14) -0.0048(13) 0.0060(14)
N1A 0.053(7) 0.109(5) 0.090(11) 0.000 -0.003(8) 0.000
C33A 0.041(6) 0.046(5) 0.046(5) 0.000 -0.011(5) 0.000
C34A 0.039(5) 0.044(5) 0.046(5) 0.000 -0.005(4) 0.000
N1B 0.053(7) 0.109(5) 0.090(11) 0.000 -0.003(8) 0.000
C33B 0.048(6) 0.056(6) 0.040(5) 0.000 -0.007(5) 0.000
C34B 0.050(6) 0.044(5) 0.048(5) 0.000 -0.004(5) 0.000

_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
Pd1 P1 2.2766(7) 8_565 ?
Pd1 P1 2.2767(7) . ?
Pd1 Cl1 2.2822(9) . ?
Pd1 Cl2 2.3263(9) . ?
P1 O2 1.6048(17) . ?
P1 O3 1.6114(18) . ?
P1 C2 1.823(3) . ?
O2 C11 1.415(3) . ?
O3 C22 1.411(3) . ?
O4 C3 1.387(3) . ?
O4 C3 1.387(3) 8_565 ?
C2 C3 1.399(4) . ?
C2 C7 1.404(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.390(4) . ?
C4 C8 1.529(4) . ?
C5 C6 1.379(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C4 1.529(4) 8_565 ?
C8 C9 1.541(6) . ?
C8 C10 1.543(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9799 . ?
C10 H10B 0.9799 . ?
C11 C16 1.388(4) . ?
C11 C12 1.403(4) . ?
C12 C13 1.389(4) . ?
C12 C23 1.543(3) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 O5B 1.388(5) . ?
C14 O5A 1.449(5) . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.493(4) . ?
C17 C22 1.393(4) . ?
C17 C18 1.395(4) . ?
C18 C19 1.373(4) . ?
C18 H18 0.9500 . ?
C19 O6B 1.386(6) . ?
C19 O6A 1.394(6) . ?
C19 C20 1.394(4) . ?
C20 C21 1.397(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(4) . ?
C21 C29 1.538(4) . ?
C23 C26 1.535(4) . ?
C23 C25 1.536(3) . ?
C23 C24 1.538(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O5A C27A 1.422(7) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
O5B C27B 1.415(7) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
O6A C28A 1.427(10) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
O6B C28B 1.409(10) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.539(4) . ?
C29 C32 1.540(4) . ?
C29 C31 1.543(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1A C33A 1.141(17) . ?
C33A C34A 1.438(9) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
N1B C33B 1.138(19) . ?
C33B C34B 1.447(10) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?

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 Pd1 P1 150.13(4) 8_565 . ?
P1 Pd1 Cl1 93.780(19) 8_565 . ?
P1 Pd1 Cl1 93.780(19) . . ?
P1 Pd1 Cl2 87.533(18) 8_565 . ?
P1 Pd1 Cl2 87.534(18) . . ?
Cl1 Pd1 Cl2 174.79(4) . . ?
O2 P1 O3 104.79(9) . . ?
O2 P1 C2 108.43(11) . . ?
O3 P1 C2 96.85(11) . . ?
O2 P1 Pd1 113.35(6) . . ?
O3 P1 Pd1 124.30(8) . . ?
C2 P1 Pd1 107.21(9) . . ?
C11 O2 P1 120.35(15) . . ?
C22 O3 P1 126.52(15) . . ?
C3 O4 C3 118.4(3) . 8_565 ?
C3 C2 C7 117.5(2) . . ?
C3 C2 P1 123.11(19) . . ?
C7 C2 P1 119.4(2) . . ?
O4 C3 C4 119.7(2) . . ?
O4 C3 C2 117.2(2) . . ?
C4 C3 C2 123.1(2) . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C8 122.8(3) . . ?
C3 C4 C8 120.1(3) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C4 C8 C4 109.4(3) . 8_565 ?
C4 C8 C9 111.0(2) . . ?
C4 C8 C9 111.0(2) 8_565 . ?
C4 C8 C10 108.0(2) . . ?
C4 C8 C10 108.0(2) 8_565 . ?
C9 C8 C10 109.4(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C16 C11 C12 123.3(2) . . ?
C16 C11 O2 117.8(2) . . ?
C12 C11 O2 118.9(2) . . ?
C13 C12 C11 115.6(2) . . ?
C13 C12 C23 120.7(2) . . ?
C11 C12 C23 123.5(2) . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 O5B 123.5(3) . . ?
C15 C14 C13 120.1(3) . . ?
O5B C14 C13 114.2(3) . . ?
C15 C14 O5A 115.0(3) . . ?
C13 C14 O5A 122.5(3) . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 118.2(3) . . ?
C11 C16 C17 123.5(2) . . ?
C15 C16 C17 118.2(2) . . ?
C22 C17 C18 118.4(2) . . ?
C22 C17 C16 124.1(3) . . ?
C18 C17 C16 117.4(3) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 O6B 117.5(6) . . ?
C18 C19 O6A 122.4(6) . . ?
C18 C19 C20 120.3(3) . . ?
O6B C19 C20 121.4(6) . . ?
O6A C19 C20 116.9(6) . . ?
C19 C20 C21 122.0(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 115.7(3) . . ?
C20 C21 C29 121.1(2) . . ?
C22 C21 C29 123.1(2) . . ?
C17 C22 C21 123.3(3) . . ?
C17 C22 O3 118.0(2) . . ?
C21 C22 O3 118.1(2) . . ?
C26 C23 C25 107.6(2) . . ?
C26 C23 C24 107.0(2) . . ?
C25 C23 C24 109.5(2) . . ?
C26 C23 C12 111.4(2) . . ?
C25 C23 C12 112.0(2) . . ?
C24 C23 C12 109.2(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27A O5A C14 115.5(4) . . ?
O5A C27A H27A 109.5 . . ?
O5A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
O5A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C14 O5B C27B 117.7(4) . . ?
O5B C27B H27D 109.5 . . ?
O5B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
O5B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C19 O6A C28A 122.8(8) . . ?
O6A C28A H28A 109.5 . . ?
O6A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
O6A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C19 O6B C28B 115.3(7) . . ?
O6B C28B H28D 109.5 . . ?
O6B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
O6B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C21 C29 C30 111.4(2) . . ?
C21 C29 C32 111.6(2) . . ?
C30 C29 C32 106.4(2) . . ?
C21 C29 C31 108.7(2) . . ?
C30 C29 C31 107.8(2) . . ?
C32 C29 C31 110.8(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1A C33A C34A 179.0(14) . . ?
N1B C33B C34B 178.1(14) . . ?

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
P1 Pd1 P1 O2 99.49(9) 8_565 . . . ?
Cl1 Pd1 P1 O2 -4.85(8) . . . . ?
Cl2 Pd1 P1 O2 -179.80(8) . . . . ?
P1 Pd1 P1 O3 -131.38(9) 8_565 . . . ?
Cl1 Pd1 P1 O3 124.28(9) . . . . ?
Cl2 Pd1 P1 O3 -50.67(9) . . . . ?
P1 Pd1 P1 C2 -20.12(12) 8_565 . . . ?
Cl1 Pd1 P1 C2 -124.46(9) . . . . ?
Cl2 Pd1 P1 C2 60.59(9) . . . . ?
O3 P1 O2 C11 56.00(19) . . . . ?
C2 P1 O2 C11 -46.6(2) . . . . ?
Pd1 P1 O2 C11 -165.51(15) . . . . ?
O2 P1 O3 C22 29.5(2) . . . . ?
C2 P1 O3 C22 140.6(2) . . . . ?
Pd1 P1 O3 C22 -103.11(19) . . . . ?
O2 P1 C2 C3 -107.1(2) . . . . ?
O3 P1 C2 C3 144.8(2) . . . . ?
Pd1 P1 C2 C3 15.6(2) . . . . ?
O2 P1 C2 C7 74.6(2) . . . . ?
O3 P1 C2 C7 -33.6(2) . . . . ?
Pd1 P1 C2 C7 -162.7(2) . . . . ?
C3 O4 C3 C4 30.2(4) 8_565 . . . ?
C3 O4 C3 C2 -151.3(2) 8_565 . . . ?
C7 C2 C3 O4 -175.3(2) . . . . ?
P1 C2 C3 O4 6.4(3) . . . . ?
C7 C2 C3 C4 3.2(4) . . . . ?
P1 C2 C3 C4 -175.2(2) . . . . ?
O4 C3 C4 C5 175.4(2) . . . . ?
C2 C3 C4 C5 -3.0(4) . . . . ?
O4 C3 C4 C8 -0.2(4) . . . . ?
C2 C3 C4 C8 -178.6(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C8 C4 C5 C6 175.9(3) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
C5 C6 C7 C2 -1.7(5) . . . . ?
C3 C2 C7 C6 -0.8(4) . . . . ?
P1 C2 C7 C6 177.7(2) . . . . ?
C5 C4 C8 C4 158.6(2) . . . 8_565 ?
C3 C4 C8 C4 -26.0(4) . . . 8_565 ?
C5 C4 C8 C9 35.8(5) . . . . ?
C3 C4 C8 C9 -148.8(3) . . . . ?
C5 C4 C8 C10 -84.1(4) . . . . ?
C3 C4 C8 C10 91.3(3) . . . . ?
P1 O2 C11 C16 -67.4(3) . . . . ?
P1 O2 C11 C12 115.2(2) . . . . ?
C16 C11 C12 C13 7.7(4) . . . . ?
O2 C11 C12 C13 -175.1(3) . . . . ?
C16 C11 C12 C23 -167.7(3) . . . . ?
O2 C11 C12 C23 9.5(4) . . . . ?
C11 C12 C13 C14 -2.0(5) . . . . ?
C23 C12 C13 C14 173.5(3) . . . . ?
C12 C13 C14 C15 -3.7(6) . . . . ?
C12 C13 C14 O5B 159.9(4) . . . . ?
C12 C13 C14 O5A -165.2(4) . . . . ?
O5B C14 C15 C16 -158.0(4) . . . . ?
C13 C14 C15 C16 3.9(6) . . . . ?
O5A C14 C15 C16 166.7(4) . . . . ?
C12 C11 C16 C15 -7.6(5) . . . . ?
O2 C11 C16 C15 175.2(3) . . . . ?
C12 C11 C16 C17 168.7(3) . . . . ?
O2 C11 C16 C17 -8.5(4) . . . . ?
C14 C15 C16 C11 1.5(5) . . . . ?
C14 C15 C16 C17 -175.0(3) . . . . ?
C11 C16 C17 C22 49.8(4) . . . . ?
C15 C16 C17 C22 -133.8(3) . . . . ?
C11 C16 C17 C18 -133.6(3) . . . . ?
C15 C16 C17 C18 42.7(4) . . . . ?
C22 C17 C18 C19 1.4(4) . . . . ?
C16 C17 C18 C19 -175.3(2) . . . . ?
C17 C18 C19 O6B 171.6(8) . . . . ?
C17 C18 C19 O6A -172.3(8) . . . . ?
C17 C18 C19 C20 1.3(4) . . . . ?
C18 C19 C20 C21 -1.7(4) . . . . ?
O6B C19 C20 C21 -171.6(8) . . . . ?
O6A C19 C20 C21 172.3(8) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C19 C20 C21 C29 -179.9(2) . . . . ?
C18 C17 C22 C21 -4.0(4) . . . . ?
C16 C17 C22 C21 172.5(2) . . . . ?
C18 C17 C22 O3 -174.7(2) . . . . ?
C16 C17 C22 O3 1.8(4) . . . . ?
C20 C21 C22 C17 3.6(4) . . . . ?
C29 C21 C22 C17 -177.2(2) . . . . ?
C20 C21 C22 O3 174.2(2) . . . . ?
C29 C21 C22 O3 -6.6(3) . . . . ?
P1 O3 C22 C17 -61.8(3) . . . . ?
P1 O3 C22 C21 127.1(2) . . . . ?
C13 C12 C23 C26 -2.3(4) . . . . ?
C11 C12 C23 C26 172.9(2) . . . . ?
C13 C12 C23 C25 118.3(3) . . . . ?
C11 C12 C23 C25 -66.5(3) . . . . ?
C13 C12 C23 C24 -120.2(3) . . . . ?
C11 C12 C23 C24 55.0(3) . . . . ?
C15 C14 O5A C27A 172.5(5) . . . . ?
O5B C14 O5A C27A 58.8(7) . . . . ?
C13 C14 O5A C27A -25.1(7) . . . . ?
C15 C14 O5B C27B -8.9(8) . . . . ?
C13 C14 O5B C27B -171.8(5) . . . . ?
O5A C14 O5B C27B 75.0(8) . . . . ?
C18 C19 O6A C28A -8.9(17) . . . . ?
O6B C19 O6A C28A 66(4) . . . . ?
C20 C19 O6A C28A 177.2(10) . . . . ?
C18 C19 O6B C28B 162.2(9) . . . . ?
O6A C19 O6B C28B 49(4) . . . . ?
C20 C19 O6B C28B -27.6(16) . . . . ?
C20 C21 C29 C30 -8.1(3) . . . . ?
C22 C21 C29 C30 172.7(2) . . . . ?
C20 C21 C29 C32 -126.9(3) . . . . ?
C22 C21 C29 C32 53.9(3) . . . . ?
C20 C21 C29 C31 110.5(3) . . . . ?
C22 C21 C29 C31 -68.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.079
#======END

data_5
_database_code_CSD               220612
_audit_creation_method           SHELXL97
_chemical_name_systematic        
;
4,5-bis{di(2-tert-butyl)-phosphonito)}-9,9-dimethylxanthene-dichloroplat
inum(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H63 Cl O5 P2 Pt'
_chemical_formula_sum            'C55 H63 Cl O5 P2 Pt'
_chemical_formula_weight         1096.53

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'
Cl Cl 0.1484 0.1585 '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'
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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.4832(1)
_cell_length_b                   26.6038(3)
_cell_length_c                   21.4405(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.7890(6)
_cell_angle_gamma                90.00
_cell_volume                     5120.96(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    63065
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_crystal_preparation       
'recrystallized from dichloromethane/acetonitrile'
_exptl_absorpt_coefficient_mu    2.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_T_max  0.9202
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_reflns_number            43023
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9900
_reflns_number_gt                7900
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Nonius COLLECT (Nonius, 1998)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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^)+(0.0252P)^2^+4.3181P] where P==(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9900
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.226237(15) 0.229178(5) 0.427195(6) 0.01601(5) Uani 1 1 d . . .
Cl1 Cl 0.10453(10) 0.19870(4) 0.32102(4) 0.0237(2) Uani 1 1 d . . .
P1 P 0.32381(10) 0.14705(4) 0.45308(4) 0.0169(2) Uani 1 1 d . . .
P2 P 0.33621(11) 0.27194(4) 0.51715(4) 0.0171(2) Uani 1 1 d . . .
O1 O 0.2676(3) 0.10559(10) 0.39548(11) 0.0219(6) Uani 1 1 d . . .
O2 O 0.4994(3) 0.14119(9) 0.46584(11) 0.0204(6) Uani 1 1 d . . .
O3 O 0.2925(3) 0.33037(9) 0.50255(11) 0.0224(6) Uani 1 1 d . . .
O4 O 0.5141(3) 0.27488(9) 0.54722(11) 0.0191(5) Uani 1 1 d . . .
O5 O 0.4047(3) 0.18249(9) 0.58760(10) 0.0185(5) Uani 1 1 d . . .
C1 C 0.3126(4) 0.11076(14) 0.52363(17) 0.0192(8) Uani 1 1 d . . .
C2 C 0.3501(4) 0.13449(14) 0.58455(17) 0.0193(8) Uani 1 1 d . . .
C3 C 0.3298(4) 0.11314(15) 0.64030(17) 0.0241(9) Uani 1 1 d . . .
C4 C 0.2712(4) 0.06478(15) 0.63364(19) 0.0286(10) Uani 1 1 d . . .
H4 H 0.2536 0.0490 0.6702 0.034 Uiso 1 1 calc R . .
C5 C 0.2381(5) 0.03936(16) 0.5743(2) 0.0334(10) Uani 1 1 d . . .
H5 H 0.1996 0.0061 0.5709 0.040 Uiso 1 1 calc R . .
C6 C 0.2603(4) 0.06156(15) 0.51969(19) 0.0272(9) Uani 1 1 d . . .
H6 H 0.2399 0.0433 0.4797 0.033 Uiso 1 1 calc R . .
C7 C 0.2980(4) 0.26085(14) 0.59310(16) 0.0180(8) Uani 1 1 d . . .
C8 C 0.3408(4) 0.21474(14) 0.62174(16) 0.0181(8) Uani 1 1 d . . .
C9 C 0.3191(4) 0.19881(15) 0.67948(16) 0.0218(9) Uani 1 1 d . . .
C10 C 0.2537(5) 0.23343(16) 0.71069(18) 0.0296(10) Uani 1 1 d . . .
H10 H 0.2397 0.2249 0.7513 0.035 Uiso 1 1 calc R . .
C11 C 0.2091(4) 0.28015(15) 0.68297(19) 0.0286(10) Uani 1 1 d . . .
H11 H 0.1631 0.3030 0.7045 0.034 Uiso 1 1 calc R . .
C12 C 0.2301(4) 0.29436(16) 0.62455(18) 0.0272(9) Uani 1 1 d . . .
H12 H 0.1987 0.3265 0.6061 0.033 Uiso 1 1 calc R . .
C13 C 0.3722(5) 0.14551(15) 0.70296(17) 0.0272(9) Uani 1 1 d . . .
C14 C 0.3031(5) 0.12607(17) 0.7539(2) 0.0419(12) Uani 1 1 d . . .
H14A H 0.3332 0.1478 0.7929 0.063 Uiso 1 1 calc R . .
H14B H 0.3375 0.0917 0.7667 0.063 Uiso 1 1 calc R . .
H14C H 0.1943 0.1263 0.7348 0.063 Uiso 1 1 calc R . .
C15 C 0.5445(4) 0.14662(17) 0.73357(19) 0.0363(11) Uani 1 1 d . . .
H15A H 0.5726 0.1672 0.7737 0.055 Uiso 1 1 calc R . .
H15B H 0.5878 0.1611 0.7018 0.055 Uiso 1 1 calc R . .
H15C H 0.5818 0.1123 0.7445 0.055 Uiso 1 1 calc R . .
C16 C 0.1262(4) 0.08470(14) 0.36476(17) 0.0238(9) Uani 1 1 d . . .
C17 C 0.1187(5) 0.04717(15) 0.31787(19) 0.0327(10) Uani 1 1 d . . .
C18 C -0.0252(5) 0.02747(16) 0.2875(2) 0.0420(12) Uani 1 1 d . . .
H18 H -0.0377 0.0017 0.2555 0.050 Uiso 1 1 calc R . .
C19 C -0.1487(5) 0.04407(18) 0.3025(2) 0.0426(12) Uani 1 1 d . . .
H19 H -0.2439 0.0302 0.2800 0.051 Uiso 1 1 calc R . .
C20 C -0.1351(5) 0.08034(18) 0.3495(2) 0.0380(11) Uani 1 1 d . . .
H20 H -0.2196 0.0914 0.3603 0.046 Uiso 1 1 calc R . .
C21 C 0.0050(4) 0.10051(16) 0.38113(19) 0.0296(10) Uani 1 1 d . . .
H21 H 0.0168 0.1254 0.4142 0.035 Uiso 1 1 calc R . .
C22 C 0.2533(5) 0.02990(18) 0.2984(2) 0.0456(13) Uani 1 1 d . . .
C23 C 0.3752(6) 0.0091(2) 0.3590(3) 0.0735(19) Uani 1 1 d . . .
H23A H 0.4038 0.0349 0.3934 0.110 Uiso 1 1 calc R . .
H23B H 0.4624 -0.0004 0.3465 0.110 Uiso 1 1 calc R . .
H23C H 0.3373 -0.0205 0.3757 0.110 Uiso 1 1 calc R . .
C24 C 0.2124(7) -0.0121(2) 0.2468(3) 0.0758(19) Uani 1 1 d . . .
H24A H 0.3011 -0.0220 0.2357 0.114 Uiso 1 1 calc R . .
H24B H 0.1355 0.0000 0.2071 0.114 Uiso 1 1 calc R . .
H24C H 0.1746 -0.0412 0.2646 0.114 Uiso 1 1 calc R . .
C25 C 0.3126(6) 0.0739(2) 0.2680(3) 0.0603(16) Uani 1 1 d . . .
H25A H 0.3420 0.1014 0.2999 0.090 Uiso 1 1 calc R . .
H25B H 0.2345 0.0856 0.2284 0.090 Uiso 1 1 calc R . .
H25C H 0.3991 0.0628 0.2561 0.090 Uiso 1 1 calc R . .
C26 C 0.5818(4) 0.16714(14) 0.43205(17) 0.0218(8) Uani 1 1 d . . .
C27 C 0.7356(4) 0.17265(15) 0.46531(18) 0.0244(9) Uani 1 1 d . . .
C28 C 0.8132(4) 0.19861(16) 0.4296(2) 0.0338(10) Uani 1 1 d . . .
H28 H 0.9164 0.2049 0.4502 0.041 Uiso 1 1 calc R . .
C29 C 0.7473(5) 0.21554(17) 0.3659(2) 0.0385(11) Uani 1 1 d . . .
H29 H 0.8051 0.2326 0.3437 0.046 Uiso 1 1 calc R . .
C30 C 0.5981(5) 0.20760(16) 0.3350(2) 0.0336(10) Uani 1 1 d . . .
H30 H 0.5524 0.2187 0.2910 0.040 Uiso 1 1 calc R . .
C31 C 0.5139(4) 0.18323(15) 0.36822(18) 0.0263(9) Uani 1 1 d . . .
H31 H 0.4104 0.1777 0.3471 0.032 Uiso 1 1 calc R . .
C32 C 0.8146(4) 0.14967(16) 0.53344(19) 0.0277(9) Uani 1 1 d . . .
C33 C 0.8158(5) 0.09240(17) 0.5273(2) 0.0442(12) Uani 1 1 d . . .
H33A H 0.8656 0.0776 0.5707 0.066 Uiso 1 1 calc R . .
H33B H 0.8695 0.0829 0.4969 0.066 Uiso 1 1 calc R . .
H33C H 0.7132 0.0800 0.5104 0.066 Uiso 1 1 calc R . .
C34 C 0.9768(5) 0.1676(2) 0.5605(2) 0.0509(14) Uani 1 1 d . . .
H34A H 0.9790 0.2042 0.5652 0.076 Uiso 1 1 calc R . .
H34B H 1.0298 0.1578 0.5299 0.076 Uiso 1 1 calc R . .
H34C H 1.0252 0.1521 0.6035 0.076 Uiso 1 1 calc R . .
C35 C 0.7413(5) 0.1643(2) 0.5848(2) 0.0452(13) Uani 1 1 d . . .
H35A H 0.7408 0.2009 0.5889 0.068 Uiso 1 1 calc R . .
H35B H 0.7974 0.1495 0.6275 0.068 Uiso 1 1 calc R . .
H35C H 0.6387 0.1517 0.5710 0.068 Uiso 1 1 calc R . .
C36 C 0.1908(4) 0.34076(15) 0.43943(17) 0.0218(8) Uani 1 1 d . . .
C37 C 0.1539(4) 0.39105(15) 0.42464(19) 0.0271(9) Uani 1 1 d . . .
C38 C 0.0450(5) 0.39921(17) 0.3636(2) 0.0344(10) Uani 1 1 d . . .
H38 H 0.0131 0.4326 0.3507 0.041 Uiso 1 1 calc R . .
C39 C -0.0173(5) 0.35994(17) 0.3215(2) 0.0345(10) Uani 1 1 d . . .
H39 H -0.0937 0.3667 0.2812 0.041 Uiso 1 1 calc R . .
C40 C 0.0297(4) 0.31094(16) 0.33719(18) 0.0266(9) Uani 1 1 d . . .
H40 H -0.0121 0.2846 0.3070 0.032 Uiso 1 1 calc R . .
C41 C 0.1395(4) 0.30009(14) 0.39794(17) 0.0193(8) Uani 1 1 d . . .
C42 C 0.2292(5) 0.43546(16) 0.4697(2) 0.0358(11) Uani 1 1 d . . .
C43 C 0.1688(6) 0.48632(18) 0.4394(3) 0.0574(15) Uani 1 1 d . . .
H43A H 0.1846 0.4899 0.3966 0.086 Uiso 1 1 calc R . .
H43B H 0.2211 0.5134 0.4688 0.086 Uiso 1 1 calc R . .
H43C H 0.0620 0.4883 0.4333 0.086 Uiso 1 1 calc R . .
C44 C 0.3972(5) 0.43420(17) 0.4801(2) 0.0453(12) Uani 1 1 d . . .
H44A H 0.4384 0.4020 0.4998 0.068 Uiso 1 1 calc R . .
H44B H 0.4463 0.4617 0.5096 0.068 Uiso 1 1 calc R . .
H44C H 0.4139 0.4382 0.4376 0.068 Uiso 1 1 calc R . .
C45 C 0.2017(6) 0.43193(18) 0.5369(2) 0.0474(13) Uani 1 1 d . . .
H45A H 0.2401 0.3998 0.5580 0.071 Uiso 1 1 calc R . .
H45B H 0.0945 0.4341 0.5300 0.071 Uiso 1 1 calc R . .
H45C H 0.2530 0.4597 0.5652 0.071 Uiso 1 1 calc R . .
C46 C 0.6074(4) 0.30418(14) 0.52178(17) 0.0194(8) Uani 1 1 d . . .
C47 C 0.7170(4) 0.33371(14) 0.56528(17) 0.0228(8) Uani 1 1 d . . .
C48 C 0.8089(5) 0.36006(18) 0.5370(2) 0.0393(11) Uani 1 1 d . . .
H48 H 0.8862 0.3805 0.5645 0.047 Uiso 1 1 calc R . .
C49 C 0.7912(5) 0.3573(2) 0.4704(2) 0.0489(14) Uani 1 1 d . . .
H49 H 0.8565 0.3755 0.4531 0.059 Uiso 1 1 calc R . .
C50 C 0.6795(5) 0.32836(19) 0.4293(2) 0.0434(12) Uani 1 1 d . . .
H50 H 0.6664 0.3270 0.3835 0.052 Uiso 1 1 calc R . .
C51 C 0.5869(4) 0.30140(16) 0.45465(18) 0.0287(10) Uani 1 1 d . . .
H51 H 0.5099 0.2811 0.4267 0.034 Uiso 1 1 calc R . .
C52 C 0.7386(4) 0.33829(15) 0.63990(17) 0.0246(9) Uani 1 1 d . . .
C53 C 0.7643(5) 0.28653(16) 0.67345(19) 0.0342(10) Uani 1 1 d . . .
H53A H 0.6790 0.2647 0.6524 0.051 Uiso 1 1 calc R . .
H53B H 0.7752 0.2904 0.7202 0.051 Uiso 1 1 calc R . .
H53C H 0.8550 0.2715 0.6691 0.051 Uiso 1 1 calc R . .
C54 C 0.6011(5) 0.36367(17) 0.6492(2) 0.0371(11) Uani 1 1 d . . .
H54A H 0.5123 0.3435 0.6277 0.056 Uiso 1 1 calc R . .
H54B H 0.5889 0.3973 0.6296 0.056 Uiso 1 1 calc R . .
H54C H 0.6145 0.3664 0.6964 0.056 Uiso 1 1 calc R . .
C55 C 0.8736(5) 0.37131(16) 0.67466(19) 0.0345(10) Uani 1 1 d . . .
H55A H 0.9637 0.3562 0.6697 0.052 Uiso 1 1 calc R . .
H55B H 0.8844 0.3739 0.7216 0.052 Uiso 1 1 calc R . .
H55C H 0.8590 0.4049 0.6549 0.052 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 0.01468(8) 0.02061(8) 0.01222(7) 0.00082(6) 0.00359(5) -0.00179(7)
Cl1 0.0246(5) 0.0314(6) 0.0126(4) -0.0007(4) 0.0025(4) -0.0040(4)
P1 0.0146(5) 0.0211(5) 0.0143(4) -0.0024(4) 0.0038(4) -0.0026(4)
P2 0.0177(5) 0.0187(5) 0.0138(4) -0.0001(4) 0.0035(4) -0.0005(4)
O1 0.0154(14) 0.0272(15) 0.0216(13) -0.0077(11) 0.0038(10) -0.0021(12)
O2 0.0133(14) 0.0272(15) 0.0209(13) -0.0007(11) 0.0056(10) -0.0010(12)
O3 0.0237(15) 0.0174(14) 0.0227(13) 0.0023(10) 0.0027(11) -0.0007(12)
O4 0.0168(14) 0.0229(15) 0.0164(11) 0.0021(10) 0.0036(10) -0.0049(12)
O5 0.0205(14) 0.0203(14) 0.0160(12) 0.0015(10) 0.0076(10) 0.0015(12)
C1 0.015(2) 0.021(2) 0.0212(18) 0.0016(15) 0.0051(15) 0.0032(17)
C2 0.015(2) 0.022(2) 0.0217(18) 0.0044(15) 0.0064(15) 0.0057(17)
C3 0.018(2) 0.030(2) 0.0234(19) 0.0070(16) 0.0060(16) 0.0073(18)
C4 0.034(3) 0.025(2) 0.029(2) 0.0138(17) 0.0129(18) 0.005(2)
C5 0.036(3) 0.023(2) 0.040(2) 0.0066(19) 0.009(2) -0.006(2)
C6 0.030(2) 0.023(2) 0.027(2) 0.0022(17) 0.0061(17) -0.0001(19)
C7 0.014(2) 0.024(2) 0.0163(16) -0.0017(14) 0.0052(14) -0.0037(16)
C8 0.014(2) 0.026(2) 0.0138(16) -0.0046(14) 0.0038(14) -0.0008(16)
C9 0.017(2) 0.032(2) 0.0142(17) 0.0007(16) 0.0026(14) 0.0006(18)
C10 0.037(3) 0.036(3) 0.0195(19) -0.0008(18) 0.0147(17) -0.004(2)
C11 0.028(2) 0.035(3) 0.029(2) -0.0044(18) 0.0170(18) 0.006(2)
C12 0.028(2) 0.029(2) 0.024(2) -0.0028(17) 0.0067(17) 0.0044(19)
C13 0.033(3) 0.031(2) 0.0198(19) 0.0078(16) 0.0118(17) 0.008(2)
C14 0.060(3) 0.044(3) 0.030(2) 0.011(2) 0.026(2) 0.009(2)
C15 0.035(3) 0.044(3) 0.024(2) 0.0003(19) 0.0002(18) 0.013(2)
C16 0.024(2) 0.021(2) 0.0216(19) 0.0033(16) 0.0001(16) -0.0042(18)
C17 0.039(3) 0.022(2) 0.027(2) 0.0006(17) -0.0030(19) -0.001(2)
C18 0.055(3) 0.023(2) 0.032(2) 0.0032(18) -0.009(2) -0.008(2)
C19 0.034(3) 0.041(3) 0.039(3) 0.013(2) -0.008(2) -0.015(2)
C20 0.025(3) 0.050(3) 0.035(2) 0.016(2) 0.0031(19) -0.009(2)
C21 0.025(2) 0.034(3) 0.029(2) 0.0037(18) 0.0087(18) -0.005(2)
C22 0.043(3) 0.036(3) 0.047(3) -0.022(2) 0.000(2) 0.007(2)
C23 0.062(4) 0.068(4) 0.070(4) -0.026(3) -0.006(3) 0.033(3)
C24 0.084(5) 0.058(4) 0.077(4) -0.044(3) 0.013(3) 0.005(3)
C25 0.057(4) 0.068(4) 0.066(4) -0.032(3) 0.035(3) -0.005(3)
C26 0.018(2) 0.025(2) 0.0252(19) -0.0079(16) 0.0116(16) -0.0023(17)
C27 0.021(2) 0.026(2) 0.028(2) -0.0065(16) 0.0098(16) 0.0012(18)
C28 0.014(2) 0.040(3) 0.048(3) -0.005(2) 0.0102(19) -0.003(2)
C29 0.034(3) 0.044(3) 0.046(3) 0.007(2) 0.024(2) -0.001(2)
C30 0.035(3) 0.043(3) 0.030(2) 0.0041(19) 0.0192(19) 0.002(2)
C31 0.022(2) 0.032(2) 0.027(2) -0.0033(17) 0.0106(17) -0.0019(19)
C32 0.016(2) 0.032(2) 0.032(2) -0.0073(18) 0.0044(17) 0.0026(18)
C33 0.045(3) 0.042(3) 0.041(3) 0.003(2) 0.007(2) 0.008(2)
C34 0.020(3) 0.078(4) 0.046(3) 0.000(3) -0.002(2) -0.002(3)
C35 0.029(3) 0.072(4) 0.029(2) -0.008(2) 0.0018(19) 0.015(2)
C36 0.016(2) 0.027(2) 0.0204(19) 0.0061(16) 0.0035(15) -0.0025(17)
C37 0.023(2) 0.024(2) 0.036(2) 0.0030(18) 0.0116(18) -0.0003(19)
C38 0.031(3) 0.029(3) 0.042(3) 0.016(2) 0.010(2) 0.010(2)
C39 0.026(2) 0.042(3) 0.031(2) 0.010(2) 0.0036(18) 0.007(2)
C40 0.015(2) 0.034(2) 0.028(2) 0.0045(18) 0.0032(16) -0.0010(19)
C41 0.020(2) 0.020(2) 0.0204(18) 0.0091(15) 0.0098(15) 0.0036(17)
C42 0.039(3) 0.021(2) 0.044(3) 0.0031(19) 0.009(2) 0.001(2)
C43 0.066(4) 0.025(3) 0.070(4) 0.006(2) 0.006(3) 0.006(3)
C44 0.042(3) 0.026(3) 0.063(3) 0.004(2) 0.010(2) -0.011(2)
C45 0.053(3) 0.033(3) 0.053(3) -0.010(2) 0.014(3) 0.002(2)
C46 0.017(2) 0.019(2) 0.0232(18) 0.0015(15) 0.0075(15) 0.0007(17)
C47 0.017(2) 0.024(2) 0.0242(19) -0.0031(16) 0.0015(15) 0.0011(18)
C48 0.033(3) 0.050(3) 0.034(2) -0.006(2) 0.010(2) -0.021(2)
C49 0.044(3) 0.072(4) 0.037(3) -0.002(2) 0.022(2) -0.026(3)
C50 0.050(3) 0.060(3) 0.023(2) 0.000(2) 0.016(2) -0.013(3)
C51 0.029(2) 0.035(3) 0.0218(19) -0.0027(17) 0.0071(17) -0.002(2)
C52 0.023(2) 0.030(2) 0.0173(18) -0.0027(16) 0.0015(16) -0.0045(18)
C53 0.035(3) 0.038(3) 0.023(2) 0.0001(18) 0.0011(18) -0.006(2)
C54 0.031(3) 0.050(3) 0.030(2) -0.012(2) 0.0086(19) 0.001(2)
C55 0.034(3) 0.032(3) 0.030(2) -0.0078(18) -0.0009(18) -0.005(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
Pt1 C41 2.073(4) . ?
Pt1 P2 2.1923(9) . ?
Pt1 Cl1 2.3409(8) . ?
Pt1 P1 2.3680(10) . ?
P1 O2 1.606(3) . ?
P1 O1 1.613(2) . ?
P1 C1 1.826(4) . ?
P2 O4 1.603(3) . ?
P2 O3 1.613(3) . ?
P2 C7 1.803(3) . ?
O1 C16 1.405(4) . ?
O2 C26 1.406(4) . ?
O3 C36 1.413(4) . ?
O4 C46 1.413(4) . ?
O5 C2 1.372(4) . ?
O5 C8 1.387(4) . ?
C1 C2 1.390(5) . ?
C1 C6 1.393(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.391(5) . ?
C3 C13 1.536(5) . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.373(5) . ?
C7 C12 1.394(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.396(5) . ?
C9 C13 1.534(5) . ?
C10 C11 1.384(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.534(5) . ?
C13 C15 1.552(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.371(5) . ?
C16 C17 1.402(5) . ?
C17 C18 1.409(6) . ?
C17 C22 1.535(6) . ?
C18 C19 1.383(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C24 1.532(6) . ?
C22 C25 1.532(7) . ?
C22 C23 1.538(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.380(5) . ?
C26 C27 1.410(5) . ?
C27 C28 1.403(6) . ?
C27 C32 1.537(5) . ?
C28 C29 1.380(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.529(6) . ?
C32 C35 1.530(5) . ?
C32 C34 1.534(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.386(5) . ?
C36 C37 1.393(5) . ?
C37 C38 1.399(5) . ?
C37 C42 1.547(6) . ?
C38 C39 1.382(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.411(5) . ?
C40 H40 0.9500 . ?
C42 C43 1.530(6) . ?
C42 C44 1.536(6) . ?
C42 C45 1.548(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.391(5) . ?
C46 C47 1.394(5) . ?
C47 C48 1.400(5) . ?
C47 C52 1.551(5) . ?
C48 C49 1.385(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.375(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C55 1.534(5) . ?
C52 C53 1.536(5) . ?
C52 C54 1.538(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

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
C41 Pt1 P2 79.86(10) . . ?
C41 Pt1 Cl1 89.87(10) . . ?
P2 Pt1 Cl1 168.87(3) . . ?
C41 Pt1 P1 176.12(10) . . ?
P2 Pt1 P1 103.50(3) . . ?
Cl1 Pt1 P1 86.64(3) . . ?
O2 P1 O1 97.63(13) . . ?
O2 P1 C1 98.12(14) . . ?
O1 P1 C1 100.36(15) . . ?
O2 P1 Pt1 115.78(10) . . ?
O1 P1 Pt1 116.34(10) . . ?
C1 P1 Pt1 124.01(12) . . ?
O4 P2 O3 101.68(14) . . ?
O4 P2 C7 97.86(14) . . ?
O3 P2 C7 102.65(15) . . ?
O4 P2 Pt1 121.34(10) . . ?
O3 P2 Pt1 108.04(9) . . ?
C7 P2 Pt1 122.18(12) . . ?
C16 O1 P1 131.3(2) . . ?
C26 O2 P1 125.6(2) . . ?
C36 O3 P2 115.3(2) . . ?
C46 O4 P2 125.5(2) . . ?
C2 O5 C8 112.2(3) . . ?
C2 C1 C6 117.5(3) . . ?
C2 C1 P1 118.2(3) . . ?
C6 C1 P1 124.1(3) . . ?
O5 C2 C1 116.5(3) . . ?
O5 C2 C3 119.6(3) . . ?
C1 C2 C3 123.9(4) . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 C13 126.3(3) . . ?
C2 C3 C13 116.9(3) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C8 C7 C12 118.1(3) . . ?
C8 C7 P2 115.7(3) . . ?
C12 C7 P2 126.2(3) . . ?
C7 C8 C9 124.4(3) . . ?
C7 C8 O5 115.7(3) . . ?
C9 C8 O5 119.9(3) . . ?
C8 C9 C10 116.3(3) . . ?
C8 C9 C13 116.6(3) . . ?
C10 C9 C13 127.0(3) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 119.1(4) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C14 C13 C9 112.0(3) . . ?
C14 C13 C3 112.5(4) . . ?
C9 C13 C3 105.4(3) . . ?
C14 C13 C15 109.8(3) . . ?
C9 C13 C15 108.1(3) . . ?
C3 C13 C15 108.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.3(4) . . ?
C21 C16 O1 120.7(3) . . ?
C17 C16 O1 116.0(3) . . ?
C16 C17 C18 114.4(4) . . ?
C16 C17 C22 123.6(4) . . ?
C18 C17 C22 121.9(4) . . ?
C19 C18 C17 122.7(4) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 118.6(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C16 C21 C20 120.3(4) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C24 C22 C25 106.9(4) . . ?
C24 C22 C17 112.1(4) . . ?
C25 C22 C17 109.8(4) . . ?
C24 C22 C23 107.1(4) . . ?
C25 C22 C23 110.8(5) . . ?
C17 C22 C23 110.1(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 O2 120.3(3) . . ?
C31 C26 C27 123.1(3) . . ?
O2 C26 C27 116.5(3) . . ?
C28 C27 C26 114.5(3) . . ?
C28 C27 C32 122.3(3) . . ?
C26 C27 C32 123.2(3) . . ?
C29 C28 C27 123.4(4) . . ?
C29 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 119.4(4) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C35 109.4(4) . . ?
C33 C32 C34 107.9(4) . . ?
C35 C32 C34 106.4(3) . . ?
C33 C32 C27 109.2(3) . . ?
C35 C32 C27 112.8(3) . . ?
C34 C32 C27 111.0(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 126.4(3) . . ?
C41 C36 O3 116.9(3) . . ?
C37 C36 O3 116.7(3) . . ?
C36 C37 C38 114.7(4) . . ?
C36 C37 C42 124.0(4) . . ?
C38 C37 C42 121.2(4) . . ?
C39 C38 C37 121.6(4) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 121.2(4) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C41 120.1(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 115.8(3) . . ?
C36 C41 Pt1 119.6(3) . . ?
C40 C41 Pt1 124.7(3) . . ?
C43 C42 C44 108.1(4) . . ?
C43 C42 C37 112.1(4) . . ?
C44 C42 C37 108.8(4) . . ?
C43 C42 C45 107.2(4) . . ?
C44 C42 C45 109.9(4) . . ?
C37 C42 C45 110.6(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 123.2(3) . . ?
C51 C46 O4 118.3(3) . . ?
C47 C46 O4 118.5(3) . . ?
C46 C47 C48 115.3(3) . . ?
C46 C47 C52 123.8(3) . . ?
C48 C47 C52 120.9(3) . . ?
C49 C48 C47 122.3(4) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 119.8(4) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C46 119.2(4) . . ?
C50 C51 H51 120.4 . . ?
C46 C51 H51 120.4 . . ?
C55 C52 C53 107.7(3) . . ?
C55 C52 C54 107.2(3) . . ?
C53 C52 C54 110.2(3) . . ?
C55 C52 C47 111.0(3) . . ?
C53 C52 C47 111.2(3) . . ?
C54 C52 C47 109.4(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pt1 P1 O2 -64.69(10) . . . . ?
Cl1 Pt1 P1 O2 110.65(10) . . . . ?
P2 Pt1 P1 O1 -178.50(11) . . . . ?
Cl1 Pt1 P1 O1 -3.16(11) . . . . ?
P2 Pt1 P1 C1 56.33(15) . . . . ?
Cl1 Pt1 P1 C1 -128.34(15) . . . . ?
C41 Pt1 P2 O4 -120.97(15) . . . . ?
Cl1 Pt1 P2 O4 -98.1(2) . . . . ?
P1 Pt1 P2 O4 57.03(11) . . . . ?
C41 Pt1 P2 O3 -4.38(14) . . . . ?
Cl1 Pt1 P2 O3 18.5(2) . . . . ?
P1 Pt1 P2 O3 173.62(10) . . . . ?
C41 Pt1 P2 C7 114.12(18) . . . . ?
Cl1 Pt1 P2 C7 137.0(2) . . . . ?
P1 Pt1 P2 C7 -67.88(15) . . . . ?
O2 P1 O1 C16 170.7(3) . . . . ?
C1 P1 O1 C16 71.0(3) . . . . ?
Pt1 P1 O1 C16 -65.5(3) . . . . ?
O1 P1 O2 C26 87.5(3) . . . . ?
C1 P1 O2 C26 -170.8(3) . . . . ?
Pt1 P1 O2 C26 -36.7(3) . . . . ?
O4 P2 O3 C36 132.2(2) . . . . ?
C7 P2 O3 C36 -126.9(2) . . . . ?
Pt1 P2 O3 C36 3.4(3) . . . . ?
O3 P2 O4 C46 -44.4(3) . . . . ?
C7 P2 O4 C46 -149.1(3) . . . . ?
Pt1 P2 O4 C46 75.4(3) . . . . ?
O2 P1 C1 C2 82.1(3) . . . . ?
O1 P1 C1 C2 -178.6(3) . . . . ?
Pt1 P1 C1 C2 -46.7(3) . . . . ?
O2 P1 C1 C6 -101.9(3) . . . . ?
O1 P1 C1 C6 -2.6(4) . . . . ?
Pt1 P1 C1 C6 129.3(3) . . . . ?
C8 O5 C2 C1 134.9(3) . . . . ?
C8 O5 C2 C3 -42.6(4) . . . . ?
C6 C1 C2 O5 178.5(3) . . . . ?
P1 C1 C2 O5 -5.3(4) . . . . ?
C6 C1 C2 C3 -4.1(6) . . . . ?
P1 C1 C2 C3 172.2(3) . . . . ?
O5 C2 C3 C4 178.7(3) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
O5 C2 C3 C13 -0.5(5) . . . . ?
C1 C2 C3 C13 -177.8(3) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C13 C3 C4 C5 -179.7(4) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C4 C5 C6 C1 -1.9(6) . . . . ?
C2 C1 C6 C5 4.3(6) . . . . ?
P1 C1 C6 C5 -171.8(3) . . . . ?
O4 P2 C7 C8 -69.2(3) . . . . ?
O3 P2 C7 C8 -173.1(3) . . . . ?
Pt1 P2 C7 C8 65.8(3) . . . . ?
O4 P2 C7 C12 110.8(3) . . . . ?
O3 P2 C7 C12 6.9(4) . . . . ?
Pt1 P2 C7 C12 -114.2(3) . . . . ?
C12 C7 C8 C9 1.1(6) . . . . ?
P2 C7 C8 C9 -178.9(3) . . . . ?
C12 C7 C8 O5 178.6(3) . . . . ?
P2 C7 C8 O5 -1.4(4) . . . . ?
C2 O5 C8 C7 -135.3(3) . . . . ?
C2 O5 C8 C9 42.3(4) . . . . ?
C7 C8 C9 C10 -2.3(6) . . . . ?
O5 C8 C9 C10 -179.8(3) . . . . ?
C7 C8 C9 C13 178.9(3) . . . . ?
O5 C8 C9 C13 1.4(5) . . . . ?
C8 C9 C10 C11 2.3(6) . . . . ?
C13 C9 C10 C11 -179.0(4) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
P2 C7 C12 C11 -179.8(3) . . . . ?
C8 C9 C13 C14 -163.0(4) . . . . ?
C10 C9 C13 C14 18.4(6) . . . . ?
C8 C9 C13 C3 -40.4(4) . . . . ?
C10 C9 C13 C3 141.0(4) . . . . ?
C8 C9 C13 C15 75.9(4) . . . . ?
C10 C9 C13 C15 -102.7(4) . . . . ?
C4 C3 C13 C14 -16.6(6) . . . . ?
C2 C3 C13 C14 162.4(4) . . . . ?
C4 C3 C13 C9 -138.9(4) . . . . ?
C2 C3 C13 C9 40.1(4) . . . . ?
C4 C3 C13 C15 105.3(4) . . . . ?
C2 C3 C13 C15 -75.7(4) . . . . ?
P1 O1 C16 C21 2.4(5) . . . . ?
P1 O1 C16 C17 -177.0(3) . . . . ?
C21 C16 C17 C18 1.3(6) . . . . ?
O1 C16 C17 C18 -179.3(3) . . . . ?
C21 C16 C17 C22 178.9(4) . . . . ?
O1 C16 C17 C22 -1.7(6) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C22 C17 C18 C19 -177.3(4) . . . . ?
C17 C18 C19 C20 -1.5(7) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C17 C16 C21 C20 -1.9(6) . . . . ?
O1 C16 C21 C20 178.7(3) . . . . ?
C19 C20 C21 C16 0.8(6) . . . . ?
C16 C17 C22 C24 179.2(4) . . . . ?
C18 C17 C22 C24 -3.3(6) . . . . ?
C16 C17 C22 C25 -62.1(5) . . . . ?
C18 C17 C22 C25 115.3(4) . . . . ?
C16 C17 C22 C23 60.1(6) . . . . ?
C18 C17 C22 C23 -122.4(5) . . . . ?
P1 O2 C26 C31 -28.0(5) . . . . ?
P1 O2 C26 C27 155.8(3) . . . . ?
C31 C26 C27 C28 3.6(6) . . . . ?
O2 C26 C27 C28 179.8(3) . . . . ?
C31 C26 C27 C32 -173.0(4) . . . . ?
O2 C26 C27 C32 3.1(5) . . . . ?
C26 C27 C28 C29 -2.9(6) . . . . ?
C32 C27 C28 C29 173.8(4) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
O2 C26 C31 C30 -178.2(3) . . . . ?
C27 C26 C31 C30 -2.2(6) . . . . ?
C29 C30 C31 C26 -0.2(6) . . . . ?
C28 C27 C32 C33 -108.1(4) . . . . ?
C26 C27 C32 C33 68.3(5) . . . . ?
C28 C27 C32 C35 130.0(4) . . . . ?
C26 C27 C32 C35 -53.6(5) . . . . ?
C28 C27 C32 C34 10.7(5) . . . . ?
C26 C27 C32 C34 -172.9(4) . . . . ?
P2 O3 C36 C41 0.7(4) . . . . ?
P2 O3 C36 C37 -178.3(3) . . . . ?
C41 C36 C37 C38 5.5(6) . . . . ?
O3 C36 C37 C38 -175.6(3) . . . . ?
C41 C36 C37 C42 -172.2(4) . . . . ?
O3 C36 C37 C42 6.7(6) . . . . ?
C36 C37 C38 C39 -1.2(6) . . . . ?
C42 C37 C38 C39 176.6(4) . . . . ?
C37 C38 C39 C40 -2.4(6) . . . . ?
C38 C39 C40 C41 2.1(6) . . . . ?
C37 C36 C41 C40 -5.8(6) . . . . ?
O3 C36 C41 C40 175.3(3) . . . . ?
C37 C36 C41 Pt1 173.8(3) . . . . ?
O3 C36 C41 Pt1 -5.0(4) . . . . ?
C39 C40 C41 C36 1.7(5) . . . . ?
C39 C40 C41 Pt1 -177.9(3) . . . . ?
P2 Pt1 C41 C36 5.5(3) . . . . ?
Cl1 Pt1 C41 C36 -170.2(3) . . . . ?
P2 Pt1 C41 C40 -174.9(3) . . . . ?
Cl1 Pt1 C41 C40 9.4(3) . . . . ?
C36 C37 C42 C43 178.2(4) . . . . ?
C38 C37 C42 C43 0.6(6) . . . . ?
C36 C37 C42 C44 58.7(5) . . . . ?
C38 C37 C42 C44 -118.9(4) . . . . ?
C36 C37 C42 C45 -62.2(5) . . . . ?
C38 C37 C42 C45 120.2(4) . . . . ?
P2 O4 C46 C51 -48.9(4) . . . . ?
P2 O4 C46 C47 132.3(3) . . . . ?
C51 C46 C47 C48 -1.3(6) . . . . ?
O4 C46 C47 C48 177.5(3) . . . . ?
C51 C46 C47 C52 178.4(4) . . . . ?
O4 C46 C47 C52 -2.8(5) . . . . ?
C46 C47 C48 C49 0.6(7) . . . . ?
C52 C47 C48 C49 -179.1(4) . . . . ?
C47 C48 C49 C50 0.6(8) . . . . ?
C48 C49 C50 C51 -1.2(8) . . . . ?
C49 C50 C51 C46 0.5(7) . . . . ?
C47 C46 C51 C50 0.8(6) . . . . ?
O4 C46 C51 C50 -178.0(4) . . . . ?
C46 C47 C52 C55 176.9(4) . . . . ?
C48 C47 C52 C55 -3.4(5) . . . . ?
C46 C47 C52 C53 57.0(5) . . . . ?
C48 C47 C52 C53 -123.3(4) . . . . ?
C46 C47 C52 C54 -65.0(5) . . . . ?
C48 C47 C52 C54 114.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.101
#======END
# Compound #6 - s2867a - Utrecht University
# Note: Disordered solven handled with PLATON/SQUEEZE
data_6
_database_code_CSD               220613
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H68 Cl2 O9 P2 Pt'
_chemical_formula_sum            'C59 H68 Cl2 O9 P2 Pt'
_chemical_formula_weight         1249.06
_chemical_absolute_configuration ad

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   9.0341(10)
_cell_length_b                   21.647(2)
_cell_length_c                   32.496(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6355.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)

_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    2.391
_exptl_absorpt_correction_type   none

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_reflns_number            21080
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.48
_reflns_number_total             14566
_reflns_number_gt                12166
_reflns_threshold_expression     I>2\s(I)

_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  '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 w==1/[\s^2^(Fo^2^)+(0.0630P)^2^] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_number_reflns         14566
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.12966(2) 0.072228(9) 0.221529(7) 0.01661(6) Uani 1 1 d . . .
Cl1 Cl 0.1195(2) 0.17233(6) 0.19604(4) 0.0247(3) Uani 1 1 d . . .
Cl2 Cl 0.23958(17) 0.11774(7) 0.27900(5) 0.0283(3) Uani 1 1 d . . .
P1 P 0.02463(17) 0.05300(7) 0.15929(5) 0.0181(3) Uani 1 1 d . . .
P2 P 0.17715(16) -0.01441(7) 0.25837(5) 0.0166(3) Uani 1 1 d . . .
O2 O -0.1293(5) 0.08885(16) 0.15157(11) 0.0192(8) Uani 1 1 d . . .
O3 O 0.1426(4) 0.07934(18) 0.12612(11) 0.0211(8) Uani 1 1 d . . .
O4 O 0.1309(4) -0.07303(17) 0.17663(10) 0.0192(7) Uani 1 1 d . . .
O5 O 0.3537(4) -0.01365(17) 0.26444(11) 0.0179(8) Uani 1 1 d . . .
O6 O 0.1064(4) -0.01502(18) 0.30360(11) 0.0182(9) Uani 1 1 d . . .
O7 O -0.1832(6) 0.3324(2) 0.10265(16) 0.0410(13) Uani 1 1 d . . .
O8 O -0.0387(5) 0.0746(3) -0.03595(13) 0.0390(12) Uani 1 1 d . . .
O9 O 0.3093(5) 0.0942(2) 0.44612(14) 0.0338(12) Uani 1 1 d . . .
O10 O 0.6312(6) -0.17295(19) 0.37361(13) 0.0306(10) Uani 1 1 d . . .
C2 C -0.0403(6) -0.0188(3) 0.13593(17) 0.0145(12) Uani 1 1 d . . .
C3 C 0.0202(6) -0.0749(3) 0.14790(16) 0.0178(11) Uani 1 1 d . . .
C4 C -0.0306(7) -0.1325(3) 0.1333(2) 0.0267(15) Uani 1 1 d . . .
C5 C -0.1407(8) -0.1309(3) 0.10373(19) 0.0245(14) Uani 1 1 d . . .
H5 H -0.1771 -0.1686 0.0926 0.029 Uiso 1 1 calc R . .
C6 C -0.1989(7) -0.0753(3) 0.09002(19) 0.0283(14) Uani 1 1 d . . .
H6 H -0.2716 -0.0755 0.0689 0.034 Uiso 1 1 calc R . .
C7 C -0.1525(7) -0.0193(3) 0.10667(19) 0.0261(16) Uani 1 1 d . . .
H7 H -0.1972 0.0183 0.0981 0.031 Uiso 1 1 calc R . .
C8 C 0.0380(7) -0.1911(3) 0.1524(2) 0.0228(14) Uani 1 1 d . . .
C9 C 0.1278(7) -0.0950(2) 0.24798(17) 0.0176(11) Uani 1 1 d . . .
C10 C 0.1101(7) -0.1160(3) 0.20823(17) 0.0177(13) Uani 1 1 d . . .
C11 C 0.0650(7) -0.1754(3) 0.1976(2) 0.0233(14) Uani 1 1 d . . .
C12 C 0.0417(7) -0.2157(3) 0.23025(18) 0.0259(15) Uani 1 1 d . . .
H12 H 0.0078 -0.2564 0.2247 0.031 Uiso 1 1 calc R . .
C13 C 0.0670(7) -0.1980(3) 0.2709(2) 0.0264(15) Uani 1 1 d . . .
H13 H 0.0559 -0.2273 0.2924 0.032 Uiso 1 1 calc R . .
C14 C 0.1090(6) -0.1370(2) 0.2802(2) 0.0236(12) Uani 1 1 d . . .
H14 H 0.1242 -0.1246 0.3079 0.028 Uiso 1 1 calc R . .
C15 C 0.1912(8) -0.2030(3) 0.1316(2) 0.0395(19) Uani 1 1 d . . .
H15A H 0.2391 -0.2386 0.1446 0.059 Uiso 1 1 calc R . .
H15B H 0.2541 -0.1664 0.1349 0.059 Uiso 1 1 calc R . .
H15C H 0.1766 -0.2113 0.1022 0.059 Uiso 1 1 calc R . .
C16 C -0.0588(9) -0.2463(3) 0.1453(2) 0.0369(18) Uani 1 1 d . . .
H16A H -0.0151 -0.2824 0.1588 0.055 Uiso 1 1 calc R . .
H16B H -0.0671 -0.2540 0.1157 0.055 Uiso 1 1 calc R . .
H16C H -0.1573 -0.2384 0.1568 0.055 Uiso 1 1 calc R . .
C17 C 0.1059(6) 0.0811(3) 0.08387(17) 0.0203(13) Uani 1 1 d . . .
C18 C 0.1826(7) 0.0450(3) 0.0557(2) 0.0255(14) Uani 1 1 d . . .
C19 C 0.1287(8) 0.0460(3) 0.01490(19) 0.0298(14) Uani 1 1 d . . .
H19 H 0.1763 0.0215 -0.0054 0.036 Uiso 1 1 calc R . .
C20 C 0.0078(7) 0.0818(3) 0.00392(18) 0.0253(14) Uani 1 1 d . . .
C21 C -0.0547(7) 0.1208(3) 0.03188(19) 0.0242(14) Uani 1 1 d . . .
H21 H -0.1322 0.1476 0.0235 0.029 Uiso 1 1 calc R . .
C22 C -0.0071(7) 0.1215(3) 0.07176(18) 0.0206(13) Uani 1 1 d . . .
C23 C -0.0809(6) 0.1663(3) 0.10103(19) 0.0196(13) Uani 1 1 d . . .
C24 C -0.1463(7) 0.1510(2) 0.13769(18) 0.0200(13) Uani 1 1 d . . .
C25 C -0.2429(6) 0.1901(3) 0.15904(18) 0.0198(13) Uani 1 1 d . . .
C26 C -0.2505(7) 0.2509(3) 0.14449(19) 0.0217(13) Uani 1 1 d . . .
H26 H -0.3128 0.2796 0.1583 0.026 Uiso 1 1 calc R . .
C27 C -0.1698(7) 0.2707(3) 0.11061(19) 0.0246(15) Uani 1 1 d . . .
C28 C -0.0898(6) 0.2288(3) 0.08791(19) 0.0266(15) Uani 1 1 d . . .
H28 H -0.0407 0.2416 0.0635 0.032 Uiso 1 1 calc R . .
C29 C 0.3215(8) 0.0040(3) 0.0636(2) 0.0355(18) Uani 1 1 d . . .
C30 C 0.2813(10) -0.0649(4) 0.0551(3) 0.068(3) Uani 1 1 d . . .
H30A H 0.2644 -0.0707 0.0255 0.102 Uiso 1 1 calc R . .
H30B H 0.1913 -0.0758 0.0703 0.102 Uiso 1 1 calc R . .
H30C H 0.3630 -0.0915 0.0640 0.102 Uiso 1 1 calc R . .
C31 C 0.3769(11) 0.0014(4) 0.1075(2) 0.061(3) Uani 1 1 d . . .
H31A H 0.4637 -0.0257 0.1090 0.091 Uiso 1 1 calc R . .
H31B H 0.2986 -0.0148 0.1254 0.091 Uiso 1 1 calc R . .
H31C H 0.4043 0.0430 0.1166 0.091 Uiso 1 1 calc R . .
C32 C 0.4404(10) 0.0212(6) 0.0351(4) 0.113(6) Uani 1 1 d . . .
H32A H 0.4752 0.0630 0.0416 0.170 Uiso 1 1 calc R . .
H32B H 0.4028 0.0202 0.0068 0.170 Uiso 1 1 calc R . .
H32C H 0.5226 -0.0080 0.0379 0.170 Uiso 1 1 calc R . .
C33 C -0.3508(7) 0.1670(3) 0.19341(19) 0.0244(14) Uani 1 1 d . . .
C34 C -0.2664(7) 0.1389(3) 0.23002(18) 0.0257(15) Uani 1 1 d . . .
H34A H -0.2107 0.1027 0.2207 0.038 Uiso 1 1 calc R . .
H34B H -0.3370 0.1265 0.2514 0.038 Uiso 1 1 calc R . .
H34C H -0.1978 0.1696 0.2413 0.038 Uiso 1 1 calc R . .
C35 C -0.4452(8) 0.2201(3) 0.2101(2) 0.0325(17) Uani 1 1 d . . .
H35A H -0.3808 0.2544 0.2182 0.049 Uiso 1 1 calc R . .
H35B H -0.5012 0.2058 0.2341 0.049 Uiso 1 1 calc R . .
H35C H -0.5141 0.2340 0.1888 0.049 Uiso 1 1 calc R . .
C36 C -0.4552(7) 0.1195(3) 0.1744(2) 0.0264(14) Uani 1 1 d . . .
H36A H -0.5230 0.1403 0.1553 0.040 Uiso 1 1 calc R . .
H36B H -0.5123 0.0993 0.1962 0.040 Uiso 1 1 calc R . .
H36C H -0.3974 0.0885 0.1594 0.040 Uiso 1 1 calc R . .
C37 C 0.4258(6) -0.0556(3) 0.29111(19) 0.0213(14) Uani 1 1 d . . .
C38 C 0.5356(5) -0.0947(3) 0.27512(19) 0.0173(12) Uani 1 1 d . . .
C39 C 0.6053(7) -0.1347(3) 0.30280(18) 0.0220(14) Uani 1 1 d . . .
H39 H 0.6784 -0.1626 0.2930 0.026 Uiso 1 1 calc R . .
C40 C 0.5698(7) -0.1346(3) 0.3444(2) 0.0232(14) Uani 1 1 d . . .
C41 C 0.4660(6) -0.0924(3) 0.35990(19) 0.0202(13) Uani 1 1 d . . .
H41 H 0.4426 -0.0923 0.3884 0.024 Uiso 1 1 calc R . .
C42 C 0.3965(6) -0.0504(3) 0.33322(18) 0.0191(13) Uani 1 1 d . . .
C43 C 0.3024(6) -0.0025(3) 0.35311(18) 0.0177(13) Uani 1 1 d . . .
C44 C 0.1594(6) 0.0113(3) 0.34024(17) 0.0184(13) Uani 1 1 d . . .
C45 C 0.0594(7) 0.0449(3) 0.36461(19) 0.0204(13) Uani 1 1 d . . .
C46 C 0.1175(7) 0.0724(3) 0.40007(17) 0.0255(12) Uani 1 1 d . . .
H46 H 0.0554 0.0976 0.4167 0.031 Uiso 1 1 calc R . .
C47 C 0.2684(7) 0.0633(3) 0.41183(18) 0.0226(14) Uani 1 1 d . . .
C48 C 0.3564(7) 0.0253(3) 0.38849(17) 0.0204(12) Uani 1 1 d . . .
H48 H 0.4557 0.0179 0.3967 0.024 Uiso 1 1 calc R . .
C49 C 0.5907(6) -0.0930(3) 0.22964(17) 0.0200(14) Uani 1 1 d . . .
C50 C 0.7069(8) -0.1424(4) 0.2213(3) 0.0468(19) Uani 1 1 d . . .
H50A H 0.6637 -0.1833 0.2259 0.070 Uiso 1 1 calc R . .
H50B H 0.7910 -0.1365 0.2400 0.070 Uiso 1 1 calc R . .
H50C H 0.7409 -0.1391 0.1928 0.070 Uiso 1 1 calc R . .
C51 C 0.6655(9) -0.0306(4) 0.2230(3) 0.056(2) Uani 1 1 d . . .
H51A H 0.7366 -0.0339 0.2003 0.084 Uiso 1 1 calc R . .
H51B H 0.7175 -0.0184 0.2482 0.084 Uiso 1 1 calc R . .
H51C H 0.5905 0.0004 0.2162 0.084 Uiso 1 1 calc R . .
C52 C 0.4707(10) -0.1007(5) 0.1988(2) 0.066(3) Uani 1 1 d . . .
H52A H 0.5142 -0.1057 0.1714 0.099 Uiso 1 1 calc R . .
H52B H 0.4068 -0.0641 0.1991 0.099 Uiso 1 1 calc R . .
H52C H 0.4120 -0.1373 0.2056 0.099 Uiso 1 1 calc R . .
C53 C -0.1070(6) 0.0483(3) 0.35517(18) 0.0222(13) Uani 1 1 d . . .
C54 C -0.1924(7) 0.0804(4) 0.3900(2) 0.045(2) Uani 1 1 d . . .
H54A H -0.1477 0.1207 0.3956 0.068 Uiso 1 1 calc R . .
H54B H -0.1883 0.0548 0.4148 0.068 Uiso 1 1 calc R . .
H54C H -0.2959 0.0860 0.3817 0.068 Uiso 1 1 calc R . .
C55 C -0.1381(7) 0.0822(3) 0.31478(18) 0.0303(15) Uani 1 1 d . . .
H55A H -0.2448 0.0818 0.3093 0.045 Uiso 1 1 calc R . .
H55B H -0.0860 0.0614 0.2922 0.045 Uiso 1 1 calc R . .
H55C H -0.1036 0.1250 0.3169 0.045 Uiso 1 1 calc R . .
C56 C -0.1679(8) -0.0177(3) 0.3519(2) 0.0394(19) Uani 1 1 d . . .
H56A H -0.2732 -0.0162 0.3447 0.059 Uiso 1 1 calc R . .
H56B H -0.1559 -0.0388 0.3784 0.059 Uiso 1 1 calc R . .
H56C H -0.1136 -0.0403 0.3306 0.059 Uiso 1 1 calc R . .
C57 C -0.1835(8) 0.0950(4) -0.0442(2) 0.046(2) Uani 1 1 d . . .
H57A H -0.2526 0.0748 -0.0252 0.069 Uiso 1 1 calc R . .
H57B H -0.2100 0.0845 -0.0726 0.069 Uiso 1 1 calc R . .
H57C H -0.1889 0.1399 -0.0404 0.069 Uiso 1 1 calc R . .
C58 C -0.1130(10) 0.3555(3) 0.0659(2) 0.049(2) Uani 1 1 d . . .
H58A H -0.0053 0.3531 0.0690 0.074 Uiso 1 1 calc R . .
H58B H -0.1423 0.3986 0.0615 0.074 Uiso 1 1 calc R . .
H58C H -0.1438 0.3305 0.0423 0.074 Uiso 1 1 calc R . .
C59 C 0.7602(8) -0.2046(3) 0.3625(2) 0.0409(19) Uani 1 1 d . . .
H59A H 0.7364 -0.2357 0.3416 0.061 Uiso 1 1 calc R . .
H59B H 0.8020 -0.2250 0.3868 0.061 Uiso 1 1 calc R . .
H59C H 0.8324 -0.1753 0.3513 0.061 Uiso 1 1 calc R . .
C60 C 0.4607(7) 0.0969(3) 0.4566(2) 0.0303(16) Uani 1 1 d . . .
H60A H 0.5012 0.0549 0.4577 0.045 Uiso 1 1 calc R . .
H60B H 0.4718 0.1167 0.4835 0.045 Uiso 1 1 calc R . .
H60C H 0.5141 0.1209 0.4358 0.045 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 0.01831(10) 0.01277(9) 0.01876(10) -0.00049(10) 0.00025(10) 0.00013(10)
Cl1 0.0312(8) 0.0119(6) 0.0308(8) 0.0024(6) -0.0054(8) -0.0003(7)
Cl2 0.0408(8) 0.0215(7) 0.0226(7) -0.0007(7) -0.0051(8) -0.0087(6)
P1 0.0199(8) 0.0150(8) 0.0194(8) 0.0012(6) 0.0004(6) 0.0017(6)
P2 0.0152(8) 0.0162(8) 0.0183(8) 0.0002(6) 0.0017(6) 0.0012(6)
O2 0.0179(19) 0.0137(19) 0.026(2) 0.0049(15) -0.001(2) 0.0001(18)
O3 0.0137(19) 0.021(2) 0.028(2) -0.0006(18) -0.0021(17) 0.003(2)
O4 0.0237(18) 0.0171(17) 0.0168(18) 0.0051(17) -0.0021(18) 0.000(2)
O5 0.012(2) 0.024(2) 0.0177(19) 0.0020(16) -0.0009(16) 0.0003(17)
O6 0.018(2) 0.021(2) 0.016(2) -0.0010(16) -0.0029(17) -0.0008(18)
O7 0.059(3) 0.017(2) 0.047(3) 0.011(2) 0.024(3) 0.007(2)
O8 0.046(3) 0.047(3) 0.024(2) -0.002(3) -0.006(2) 0.022(3)
O9 0.029(2) 0.044(3) 0.029(3) -0.018(2) -0.003(2) 0.003(2)
O10 0.031(2) 0.028(2) 0.033(2) 0.0087(19) 0.003(2) 0.019(2)
C2 0.012(3) 0.016(3) 0.015(3) 0.003(2) 0.003(2) 0.001(2)
C3 0.018(3) 0.019(3) 0.016(3) -0.004(3) -0.001(2) 0.002(3)
C4 0.033(4) 0.021(3) 0.026(4) -0.003(3) 0.003(3) 0.001(3)
C5 0.029(3) 0.018(3) 0.026(3) -0.006(3) -0.007(3) 0.002(3)
C6 0.036(3) 0.023(3) 0.027(3) 0.001(3) -0.011(3) -0.006(3)
C7 0.032(4) 0.024(3) 0.023(3) 0.001(3) -0.005(3) 0.006(3)
C8 0.030(4) 0.011(3) 0.028(4) -0.006(3) -0.004(3) 0.005(3)
C9 0.021(3) 0.012(2) 0.020(3) 0.001(2) 0.003(3) 0.000(3)
C10 0.013(3) 0.018(3) 0.022(3) 0.004(2) -0.006(2) 0.003(2)
C11 0.026(3) 0.012(3) 0.032(4) 0.000(3) -0.001(3) 0.007(2)
C12 0.038(4) 0.009(3) 0.031(4) 0.001(3) -0.015(3) 0.000(3)
C13 0.031(3) 0.018(3) 0.030(4) 0.008(3) -0.006(3) -0.001(3)
C14 0.022(3) 0.019(3) 0.030(3) 0.010(3) -0.002(3) -0.001(2)
C15 0.045(4) 0.037(4) 0.037(4) -0.007(4) 0.006(3) 0.016(4)
C16 0.055(5) 0.022(4) 0.034(4) 0.002(3) -0.014(3) 0.009(3)
C17 0.024(3) 0.020(3) 0.017(3) 0.001(2) -0.002(2) 0.001(3)
C18 0.020(3) 0.027(3) 0.030(4) -0.003(3) 0.006(3) 0.002(3)
C19 0.031(3) 0.029(3) 0.029(3) -0.006(3) 0.015(3) -0.006(3)
C20 0.031(3) 0.026(4) 0.019(3) 0.004(3) 0.001(3) -0.003(3)
C21 0.028(3) 0.019(3) 0.025(3) 0.002(3) -0.002(3) -0.002(3)
C22 0.026(3) 0.019(3) 0.018(3) 0.001(2) 0.004(3) 0.002(3)
C23 0.023(3) 0.014(3) 0.022(3) 0.004(3) 0.001(2) 0.001(2)
C24 0.023(3) 0.012(3) 0.024(3) 0.005(2) -0.006(3) 0.003(3)
C25 0.020(3) 0.019(3) 0.020(3) -0.001(3) -0.007(3) 0.002(2)
C26 0.022(3) 0.014(3) 0.030(4) 0.003(3) 0.002(3) 0.002(2)
C27 0.037(4) 0.017(3) 0.020(3) -0.002(3) -0.001(3) 0.004(3)
C28 0.025(4) 0.033(4) 0.022(3) 0.007(3) 0.001(3) -0.004(3)
C29 0.034(4) 0.038(4) 0.034(4) -0.012(3) 0.000(3) 0.007(3)
C30 0.072(6) 0.062(7) 0.071(6) -0.014(5) -0.021(5) 0.041(5)
C31 0.057(5) 0.084(7) 0.042(5) 0.006(4) -0.009(5) 0.038(6)
C32 0.055(6) 0.165(13) 0.120(10) 0.104(9) 0.054(7) 0.068(7)
C33 0.027(4) 0.020(3) 0.026(3) -0.005(3) 0.005(3) 0.003(3)
C34 0.027(3) 0.029(3) 0.021(4) 0.003(3) -0.003(3) 0.005(3)
C35 0.037(4) 0.029(4) 0.032(4) 0.001(3) 0.008(3) 0.009(3)
C36 0.029(4) 0.021(3) 0.029(4) 0.001(3) -0.003(3) 0.000(3)
C37 0.016(3) 0.020(3) 0.028(3) 0.002(2) -0.002(2) -0.005(2)
C38 0.008(2) 0.021(3) 0.022(3) -0.005(3) -0.001(3) -0.002(2)
C39 0.028(4) 0.011(3) 0.027(3) -0.002(2) 0.001(3) -0.004(3)
C40 0.025(3) 0.013(3) 0.031(4) 0.006(3) 0.008(3) 0.002(2)
C41 0.017(3) 0.024(3) 0.019(3) 0.006(3) 0.002(3) -0.003(2)
C42 0.021(3) 0.017(3) 0.020(3) -0.009(2) -0.006(2) 0.003(2)
C43 0.023(3) 0.013(3) 0.017(3) 0.005(2) 0.004(2) 0.001(2)
C44 0.025(3) 0.015(3) 0.016(3) -0.001(2) 0.000(2) 0.002(2)
C45 0.021(3) 0.021(3) 0.019(3) 0.011(3) 0.002(2) -0.005(3)
C46 0.028(3) 0.027(3) 0.021(3) -0.008(3) 0.002(3) 0.012(4)
C47 0.027(3) 0.016(3) 0.024(3) 0.000(3) 0.000(3) -0.009(3)
C48 0.012(3) 0.025(3) 0.023(3) 0.000(3) 0.001(3) 0.005(3)
C49 0.021(3) 0.028(3) 0.010(3) -0.001(2) 0.003(2) 0.001(2)
C50 0.045(4) 0.059(5) 0.037(4) 0.005(5) 0.014(4) 0.014(4)
C51 0.067(6) 0.049(5) 0.052(5) 0.015(5) 0.019(5) -0.006(4)
C52 0.059(6) 0.113(9) 0.025(4) -0.021(5) 0.002(4) 0.022(6)
C53 0.014(3) 0.025(3) 0.027(3) -0.003(3) 0.005(3) 0.002(2)
C54 0.018(3) 0.063(6) 0.055(5) -0.008(5) 0.001(3) 0.011(4)
C55 0.027(3) 0.033(4) 0.031(3) -0.001(3) -0.006(3) 0.016(3)
C56 0.035(4) 0.037(4) 0.047(5) -0.002(4) 0.007(3) -0.013(3)
C57 0.047(5) 0.066(6) 0.024(4) -0.001(4) -0.008(3) 0.016(4)
C58 0.051(5) 0.034(4) 0.062(5) 0.020(4) 0.009(5) -0.001(4)
C59 0.043(4) 0.036(4) 0.043(4) 0.005(4) -0.007(4) 0.021(4)
C60 0.024(4) 0.043(4) 0.023(4) -0.010(3) 0.000(3) -0.008(3)

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.2659(16) . ?
Pt1 P1 2.2726(16) . ?
Pt1 Cl1 2.3217(13) . ?
Pt1 Cl2 2.3333(16) . ?
P1 O2 1.612(4) . ?
P1 O3 1.619(4) . ?
P1 C2 1.826(6) . ?
P2 O6 1.603(4) . ?
P2 O5 1.607(4) . ?
P2 C9 1.832(5) . ?
O2 C24 1.426(6) . ?
O3 C17 1.413(6) . ?
O4 C3 1.369(6) . ?
O4 C10 1.399(6) . ?
O5 C37 1.415(7) . ?
O6 C44 1.405(7) . ?
O7 C27 1.365(7) . ?
O7 C58 1.441(8) . ?
O8 C20 1.371(7) . ?
O8 C57 1.407(8) . ?
O9 C47 1.351(7) . ?
O9 C60 1.410(7) . ?
O10 C40 1.378(7) . ?
O10 C59 1.399(8) . ?
C2 C3 1.387(8) . ?
C2 C7 1.390(8) . ?
C3 C4 1.411(9) . ?
C4 C5 1.383(9) . ?
C4 C8 1.542(9) . ?
C5 C6 1.387(9) . ?
C6 C7 1.394(9) . ?
C8 C16 1.498(9) . ?
C8 C11 1.526(9) . ?
C8 C15 1.562(9) . ?
C9 C10 1.379(8) . ?
C9 C14 1.396(8) . ?
C10 C11 1.391(8) . ?
C11 C12 1.391(8) . ?
C12 C13 1.394(8) . ?
C13 C14 1.406(8) . ?
C17 C18 1.388(8) . ?
C17 C22 1.401(8) . ?
C18 C19 1.414(9) . ?
C18 C29 1.558(9) . ?
C19 C20 1.386(10) . ?
C20 C21 1.362(9) . ?
C21 C22 1.366(8) . ?
C22 C23 1.513(8) . ?
C23 C24 1.370(8) . ?
C23 C28 1.422(8) . ?
C24 C25 1.400(8) . ?
C25 C26 1.400(8) . ?
C25 C33 1.565(9) . ?
C26 C27 1.388(9) . ?
C27 C28 1.373(9) . ?
C29 C32 1.466(11) . ?
C29 C31 1.512(10) . ?
C29 C30 1.561(12) . ?
C33 C36 1.526(9) . ?
C33 C35 1.530(9) . ?
C33 C34 1.538(8) . ?
C37 C42 1.398(8) . ?
C37 C38 1.404(8) . ?
C38 C39 1.398(8) . ?
C38 C49 1.560(8) . ?
C39 C40 1.390(8) . ?
C40 C41 1.402(8) . ?
C41 C42 1.405(8) . ?
C42 C43 1.488(8) . ?
C43 C48 1.386(8) . ?
C43 C44 1.390(8) . ?
C44 C45 1.405(8) . ?
C45 C46 1.399(8) . ?
C45 C53 1.535(8) . ?
C46 C47 1.429(8) . ?
C47 C48 1.373(8) . ?
C49 C52 1.486(10) . ?
C49 C50 1.522(9) . ?
C49 C51 1.525(10) . ?
C53 C55 1.529(8) . ?
C53 C54 1.535(9) . ?
C53 C56 1.535(9) . ?
C5 H5 0.9513 . no
C6 H6 0.9500 . no
C7 H7 0.9503 . no
C12 H12 0.9500 . no
C13 H13 0.9489 . no
C14 H14 0.9493 . no
C15 H15A 0.9796 . no
C15 H15B 0.9809 . no
C15 H15C 0.9810 . no
C16 H16A 0.9793 . no
C16 H16B 0.9791 . no
C16 H16C 0.9802 . no
C19 H19 0.9494 . no
C21 H21 0.9492 . no
C26 H26 0.9509 . no
C28 H28 0.9501 . no
C30 H30A 0.9820 . no
C30 H30B 0.9802 . no
C30 H30C 0.9798 . no
C31 H31A 0.9805 . no
C31 H31B 0.9807 . no
C31 H31C 0.9796 . no
C32 H32A 0.9809 . no
C32 H32B 0.9806 . no
C32 H32C 0.9794 . no
C34 H34A 0.9793 . no
C34 H34B 0.9806 . no
C34 H34C 0.9798 . no
C35 H35A 0.9793 . no
C35 H35B 0.9798 . no
C35 H35C 0.9783 . no
C36 H36A 0.9814 . no
C36 H36B 0.9794 . no
C36 H36C 0.9801 . no
C39 H39 0.9499 . no
C41 H41 0.9500 . no
C46 H46 0.9510 . no
C48 H48 0.9495 . no
C50 H50A 0.9790 . no
C50 H50B 0.9812 . no
C50 H50C 0.9784 . no
C51 H51A 0.9807 . no
C51 H51B 0.9803 . no
C51 H51C 0.9789 . no
C52 H52A 0.9793 . no
C52 H52B 0.9803 . no
C52 H52C 0.9787 . no
C54 H54A 0.9784 . no
C54 H54B 0.9787 . no
C54 H54C 0.9807 . no
C55 H55A 0.9803 . no
C55 H55B 0.9812 . no
C55 H55C 0.9799 . no
C56 H56A 0.9802 . no
C56 H56B 0.9808 . no
C56 H56C 0.9793 . no
C57 H57A 0.9809 . no
C57 H57B 0.9802 . no
C57 H57C 0.9810 . no
C58 H58A 0.9796 . no
C58 H58B 0.9803 . no
C58 H58C 0.9790 . no
C59 H59A 0.9802 . no
C59 H59B 0.9804 . no
C59 H59C 0.9799 . no
C60 H60A 0.9807 . no
C60 H60B 0.9787 . no
C60 H60C 0.9795 . no

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
P2 Pt1 P1 113.43(6) . . ?
P2 Pt1 Cl1 165.58(5) . . ?
P1 Pt1 Cl1 80.61(5) . . ?
P2 Pt1 Cl2 81.14(6) . . ?
P1 Pt1 Cl2 165.32(5) . . ?
Cl1 Pt1 Cl2 84.74(5) . . ?
O2 P1 O3 107.1(2) . . ?
O2 P1 C2 93.9(2) . . ?
O3 P1 C2 103.5(2) . . ?
O2 P1 Pt1 114.23(16) . . ?
O3 P1 Pt1 104.66(15) . . ?
C2 P1 Pt1 131.28(19) . . ?
O6 P2 O5 106.5(2) . . ?
O6 P2 C9 93.7(2) . . ?
O5 P2 C9 105.9(3) . . ?
O6 P2 Pt1 114.57(16) . . ?
O5 P2 Pt1 104.14(15) . . ?
C9 P2 Pt1 130.1(2) . . ?
C24 O2 P1 126.6(4) . . ?
C17 O3 P1 120.1(3) . . ?
C3 O4 C10 112.5(4) . . ?
C37 O5 P2 121.7(3) . . ?
C44 O6 P2 129.6(4) . . ?
C27 O7 C58 117.2(5) . . ?
C20 O8 C57 115.4(5) . . ?
C47 O9 C60 119.0(5) . . ?
C40 O10 C59 116.9(5) . . ?
C3 C2 C7 118.2(5) . . ?
C3 C2 P1 120.1(4) . . ?
C7 C2 P1 121.6(5) . . ?
O4 C3 C2 116.9(5) . . ?
O4 C3 C4 119.6(5) . . ?
C2 C3 C4 123.4(5) . . ?
C5 C4 C3 116.5(6) . . ?
C5 C4 C8 126.1(6) . . ?
C3 C4 C8 117.4(6) . . ?
C4 C5 C6 121.1(6) . . ?
C5 C6 C7 121.2(5) . . ?
C2 C7 C6 119.4(6) . . ?
C16 C8 C11 114.8(6) . . ?
C16 C8 C4 111.0(5) . . ?
C11 C8 C4 105.6(5) . . ?
C16 C8 C15 108.6(5) . . ?
C11 C8 C15 108.2(5) . . ?
C4 C8 C15 108.4(6) . . ?
C10 C9 C14 118.2(5) . . ?
C10 C9 P2 121.0(4) . . ?
C14 C9 P2 120.7(4) . . ?
C9 C10 C11 124.9(5) . . ?
C9 C10 O4 116.9(5) . . ?
C11 C10 O4 118.1(5) . . ?
C12 C11 C10 115.8(6) . . ?
C12 C11 C8 124.7(5) . . ?
C10 C11 C8 119.4(5) . . ?
C11 C12 C13 121.6(6) . . ?
C12 C13 C14 120.5(6) . . ?
C9 C14 C13 118.8(6) . . ?
C18 C17 C22 122.0(5) . . ?
C18 C17 O3 120.5(5) . . ?
C22 C17 O3 117.4(5) . . ?
C17 C18 C19 116.0(6) . . ?
C17 C18 C29 127.9(6) . . ?
C19 C18 C29 116.1(6) . . ?
C20 C19 C18 121.4(6) . . ?
C21 C20 O8 125.0(6) . . ?
C21 C20 C19 120.1(6) . . ?
O8 C20 C19 114.9(6) . . ?
C20 C21 C22 120.7(6) . . ?
C21 C22 C17 119.2(6) . . ?
C21 C22 C23 117.8(5) . . ?
C17 C22 C23 123.0(5) . . ?
C24 C23 C28 117.8(5) . . ?
C24 C23 C22 125.6(5) . . ?
C28 C23 C22 116.5(5) . . ?
C23 C24 C25 123.5(5) . . ?
C23 C24 O2 117.2(5) . . ?
C25 C24 O2 118.8(5) . . ?
C26 C25 C24 115.6(5) . . ?
C26 C25 C33 120.7(5) . . ?
C24 C25 C33 123.3(5) . . ?
C27 C26 C25 122.1(6) . . ?
O7 C27 C28 126.2(6) . . ?
O7 C27 C26 113.9(5) . . ?
C28 C27 C26 119.9(6) . . ?
C27 C28 C23 119.8(6) . . ?
C32 C29 C31 111.3(8) . . ?
C32 C29 C18 109.9(6) . . ?
C31 C29 C18 116.3(6) . . ?
C32 C29 C30 107.5(8) . . ?
C31 C29 C30 102.1(7) . . ?
C18 C29 C30 109.1(6) . . ?
C36 C33 C35 107.8(6) . . ?
C36 C33 C34 110.6(5) . . ?
C35 C33 C34 107.4(5) . . ?
C36 C33 C25 108.2(5) . . ?
C35 C33 C25 111.2(5) . . ?
C34 C33 C25 111.7(5) . . ?
C42 C37 C38 123.0(6) . . ?
C42 C37 O5 117.4(5) . . ?
C38 C37 O5 119.1(5) . . ?
C39 C38 C37 117.0(6) . . ?
C39 C38 C49 118.7(5) . . ?
C37 C38 C49 124.2(5) . . ?
C40 C39 C38 121.3(6) . . ?
O10 C40 C39 125.1(5) . . ?
O10 C40 C41 114.5(5) . . ?
C39 C40 C41 120.4(6) . . ?
C40 C41 C42 119.9(6) . . ?
C37 C42 C41 117.8(5) . . ?
C37 C42 C43 126.1(5) . . ?
C41 C42 C43 116.0(5) . . ?
C48 C43 C44 118.8(5) . . ?
C48 C43 C42 117.5(5) . . ?
C44 C43 C42 123.4(5) . . ?
C43 C44 C45 122.7(5) . . ?
C43 C44 O6 119.0(5) . . ?
C45 C44 O6 117.9(5) . . ?
C46 C45 C44 116.3(5) . . ?
C46 C45 C53 120.8(6) . . ?
C44 C45 C53 122.8(5) . . ?
C45 C46 C47 121.3(5) . . ?
O9 C47 C48 126.4(6) . . ?
O9 C47 C46 114.4(5) . . ?
C48 C47 C46 119.2(5) . . ?
C47 C48 C43 121.0(6) . . ?
C52 C49 C50 107.7(6) . . ?
C52 C49 C51 109.1(7) . . ?
C50 C49 C51 106.9(6) . . ?
C52 C49 C38 113.8(5) . . ?
C50 C49 C38 111.8(5) . . ?
C51 C49 C38 107.3(5) . . ?
C55 C53 C54 108.8(5) . . ?
C55 C53 C45 112.0(5) . . ?
C54 C53 C45 111.5(5) . . ?
C55 C53 C56 108.7(5) . . ?
C54 C53 C56 106.9(6) . . ?
C45 C53 C56 108.7(5) . . ?
C4 C5 H5 119.42 . . no
C6 C5 H5 119.43 . . no
C5 C6 H6 119.36 . . no
C7 C6 H6 119.53 . . no
C2 C7 H7 120.25 . . no
C6 C7 H7 120.26 . . no
C11 C12 H12 119.08 . . no
C13 C12 H12 119.18 . . no
C12 C13 H13 119.77 . . no
C14 C13 H13 119.85 . . no
C9 C14 H14 120.60 . . no
C13 C14 H14 120.54 . . no
C8 C15 H15A 109.55 . . no
C8 C15 H15B 109.44 . . no
C8 C15 H15C 109.42 . . no
H15A C15 H15B 109.41 . . no
H15A C15 H15C 109.59 . . no
H15B C15 H15C 109.41 . . no
C8 C16 H16A 109.39 . . no
C8 C16 H16B 109.37 . . no
C8 C16 H16C 109.39 . . no
H16A C16 H16B 109.58 . . no
H16A C16 H16C 109.54 . . no
H16B C16 H16C 109.56 . . no
C18 C19 H19 119.17 . . no
C20 C19 H19 119.37 . . no
C20 C21 H21 119.54 . . no
C22 C21 H21 119.85 . . no
C25 C26 H26 118.93 . . no
C27 C26 H26 118.91 . . no
C23 C28 H28 120.12 . . no
C27 C28 H28 120.07 . . no
C29 C30 H30A 109.39 . . no
C29 C30 H30B 109.52 . . no
C29 C30 H30C 109.53 . . no
H30A C30 H30B 109.50 . . no
H30A C30 H30C 109.34 . . no
H30B C30 H30C 109.55 . . no
C29 C31 H31A 109.49 . . no
C29 C31 H31B 109.51 . . no
C29 C31 H31C 109.51 . . no
H31A C31 H31B 109.48 . . no
H31A C31 H31C 109.44 . . no
H31B C31 H31C 109.39 . . no
C29 C32 H32A 109.45 . . no
C29 C32 H32B 109.45 . . no
C29 C32 H32C 109.44 . . no
H32A C32 H32B 109.47 . . no
H32A C32 H32C 109.41 . . no
H32B C32 H32C 109.60 . . no
C33 C34 H34A 109.38 . . no
C33 C34 H34B 109.50 . . no
C33 C34 H34C 109.55 . . no
H34A C34 H34B 109.53 . . no
H34A C34 H34C 109.48 . . no
H34B C34 H34C 109.39 . . no
C33 C35 H35A 109.49 . . no
C33 C35 H35B 109.42 . . no
C33 C35 H35C 109.56 . . no
H35A C35 H35B 109.41 . . no
H35A C35 H35C 109.57 . . no
H35B C35 H35C 109.38 . . no
C33 C36 H36A 109.43 . . no
C33 C36 H36B 109.49 . . no
C33 C36 H36C 109.48 . . no
H36A C36 H36B 109.49 . . no
H36A C36 H36C 109.40 . . no
H36B C36 H36C 109.55 . . no
C38 C39 H39 119.41 . . no
C40 C39 H39 119.19 . . no
C40 C41 H41 120.02 . . no
C42 C41 H41 120.06 . . no
C45 C46 H46 119.39 . . no
C47 C46 H46 119.32 . . no
C43 C48 H48 119.49 . . no
C47 C48 H48 119.54 . . no
C49 C50 H50A 109.45 . . no
C49 C50 H50B 109.40 . . no
C49 C50 H50C 109.49 . . no
H50A C50 H50B 109.38 . . no
H50A C50 H50C 109.62 . . no
H50B C50 H50C 109.49 . . no
C49 C51 H51A 109.39 . . no
C49 C51 H51B 109.43 . . no
C49 C51 H51C 109.41 . . no
H51A C51 H51B 109.52 . . no
H51A C51 H51C 109.48 . . no
H51B C51 H51C 109.61 . . no
C49 C52 H52A 109.44 . . no
C49 C52 H52B 109.41 . . no
C49 C52 H52C 109.51 . . no
H52A C52 H52B 109.55 . . no
H52A C52 H52C 109.47 . . no
H52B C52 H52C 109.45 . . no
C53 C54 H54A 109.46 . . no
C53 C54 H54B 109.37 . . no
C53 C54 H54C 109.40 . . no
H54A C54 H54B 109.64 . . no
H54A C54 H54C 109.54 . . no
H54B C54 H54C 109.42 . . no
C53 C55 H55A 109.40 . . no
C53 C55 H55B 109.48 . . no
C53 C55 H55C 109.56 . . no
H55A C55 H55B 109.38 . . no
H55A C55 H55C 109.50 . . no
H55B C55 H55C 109.50 . . no
C53 C56 H56A 109.49 . . no
C53 C56 H56B 109.46 . . no
C53 C56 H56C 109.54 . . no
H56A C56 H56B 109.41 . . no
H56A C56 H56C 109.51 . . no
H56B C56 H56C 109.42 . . no
O8 C57 H57A 109.39 . . no
O8 C57 H57B 109.50 . . no
O8 C57 H57C 109.47 . . no
H57A C57 H57B 109.50 . . no
H57A C57 H57C 109.32 . . no
H57B C57 H57C 109.64 . . no
O7 C58 H58A 109.47 . . no
O7 C58 H58B 109.40 . . no
O7 C58 H58C 109.40 . . no
H58A C58 H58B 109.49 . . no
H58A C58 H58C 109.48 . . no
H58B C58 H58C 109.58 . . no
O10 C59 H59A 109.41 . . no
O10 C59 H59B 109.48 . . no
O10 C59 H59C 109.47 . . no
H59A C59 H59B 109.46 . . no
H59A C59 H59C 109.46 . . no
H59B C59 H59C 109.53 . . no
O9 C60 H60A 109.40 . . no
O9 C60 H60B 109.46 . . no
O9 C60 H60C 109.44 . . no
H60A C60 H60B 109.59 . . no
H60A C60 H60C 109.46 . . no
H60B C60 H60C 109.49 . . no

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.120
#======END

data_7
_database_code_CSD               220614
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H64 Cl O6 P2 Rh'
_chemical_formula_sum            'C56 H64 Cl O6 P2 Rh'
_chemical_formula_weight         1033.37

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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   16.8142(10)
_cell_length_b                   16.2527(10)
_cell_length_c                   18.5497(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5069.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)

_exptl_crystal_description       needle
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   none

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_reflns_number            132368
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.47
_reflns_number_total             11597
_reflns_number_gt                9387
_reflns_threshold_expression     I>2\s(I)

_computing_cell_refinement       Denzo
_computing_data_reduction        Denzo
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  '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 w==1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.3434P] where P==(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(14)
_refine_ls_number_reflns         11597
_refine_ls_number_parameters     601
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_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
Rh1 Rh 0.888831(9) 0.848435(10) 0.902433(11) 0.02143(5) Uani 1 1 d . . .
Cl1 Cl 0.83909(4) 0.74964(5) 0.98324(4) 0.03923(18) Uani 1 1 d . . .
P1 P 0.91120(4) 0.93222(4) 0.99741(4) 0.02323(15) Uani 1 1 d . . .
P2 P 0.79992(4) 0.79917(4) 0.82135(4) 0.02135(14) Uani 1 1 d . . .
O1 O 0.98963(12) 0.94027(13) 0.79900(11) 0.0460(5) Uani 1 1 d . . .
O2 O 0.96318(9) 1.01610(10) 0.98738(9) 0.0281(4) Uani 1 1 d . . .
O3 O 0.94877(9) 0.90300(10) 1.07328(8) 0.0254(4) Uani 1 1 d . . .
O4 O 0.74660(9) 0.92127(10) 0.93066(8) 0.0250(4) Uani 1 1 d . . .
O5 O 0.80210(9) 0.84918(10) 0.74553(9) 0.0227(4) Uani 1 1 d . . .
O6 O 0.79177(9) 0.70218(10) 0.80080(9) 0.0252(4) Uani 1 1 d . . .
C1 C 0.94761(15) 0.90786(16) 0.83872(14) 0.0276(6) Uani 1 1 d . . .
C2 C 0.81660(15) 0.96969(15) 1.03296(14) 0.0253(6) Uani 1 1 d . . .
C3 C 0.74351(15) 0.95520(15) 0.99896(13) 0.0253(6) Uani 1 1 d . . .
C4 C 0.67079(15) 0.97706(16) 1.02896(14) 0.0299(6) Uani 1 1 d . . .
C5 C 0.67322(17) 1.01860(17) 1.09447(15) 0.0355(7) Uani 1 1 d . . .
H5 H 0.6258 1.0339 1.1166 0.043 Uiso 1 1 calc R . .
C6 C 0.74473(19) 1.03755(18) 1.12740(16) 0.0382(8) Uani 1 1 d . . .
H6 H 0.7446 1.0673 1.1702 0.046 Uiso 1 1 calc R . .
C7 C 0.81610(17) 1.01318(17) 1.09790(15) 0.0327(7) Uani 1 1 d . . .
H7 H 0.8637 1.0256 1.1211 0.039 Uiso 1 1 calc R . .
C8 C 0.59435(15) 0.95990(17) 0.98716(15) 0.0313(6) Uani 1 1 d . . .
C9 C 0.52344(17) 0.9450(2) 1.03856(17) 0.0494(9) Uani 1 1 d . . .
H9A H 0.5342 0.8980 1.0683 0.074 Uiso 1 1 calc R . .
H9B H 0.4762 0.9353 1.0108 0.074 Uiso 1 1 calc R . .
H9C H 0.5159 0.9925 1.0685 0.074 Uiso 1 1 calc R . .
C10 C 0.57693(18) 1.03619(18) 0.93978(16) 0.0450(8) Uani 1 1 d . . .
H10A H 0.5649 1.0824 0.9701 0.068 Uiso 1 1 calc R . .
H10B H 0.5323 1.0250 0.9090 0.068 Uiso 1 1 calc R . .
H10C H 0.6227 1.0486 0.9108 0.068 Uiso 1 1 calc R . .
C11 C 0.69971(14) 0.81323(15) 0.85579(13) 0.0236(6) Uani 1 1 d . . .
C12 C 0.68331(12) 0.87300(14) 0.90796(17) 0.0234(5) Uani 1 1 d . . .
C13 C 0.60775(14) 0.88732(16) 0.93661(13) 0.0263(6) Uani 1 1 d . . .
C14 C 0.54671(14) 0.83584(15) 0.91244(17) 0.0312(7) Uani 1 1 d . . .
H14 H 0.4957 0.8420 0.9311 0.037 Uiso 1 1 calc R . .
C15 C 0.56125(15) 0.77590(17) 0.86120(15) 0.0330(7) Uani 1 1 d . . .
H15 H 0.5198 0.7422 0.8459 0.040 Uiso 1 1 calc R . .
C16 C 0.63612(14) 0.76521(16) 0.83245(15) 0.0282(6) Uani 1 1 d . . .
H16 H 0.6443 0.7255 0.7971 0.034 Uiso 1 1 calc R . .
C17 C 0.93863(15) 1.08942(16) 0.95507(13) 0.0246(6) Uani 1 1 d . . .
C18 C 0.87320(13) 1.09126(15) 0.90951(16) 0.0275(6) Uani 1 1 d . . .
H18 H 0.8457 1.0430 0.8993 0.033 Uiso 1 1 calc R . .
C19 C 0.84900(16) 1.16454(17) 0.87945(14) 0.0358(7) Uani 1 1 d . . .
H19 H 0.8045 1.1663 0.8498 0.043 Uiso 1 1 calc R . .
C20 C 0.89110(16) 1.23503(16) 0.89360(18) 0.0350(7) Uani 1 1 d . . .
H20 H 0.8746 1.2850 0.8742 0.042 Uiso 1 1 calc R . .
C21 C 0.95804(16) 1.23170(16) 0.93674(14) 0.0301(6) Uani 1 1 d . . .
H21 H 0.9873 1.2797 0.9435 0.036 Uiso 1 1 calc R . .
C22 C 0.98378(14) 1.16005(15) 0.97050(13) 0.0232(6) Uani 1 1 d . . .
C23 C 1.05647(16) 1.15914(16) 1.02073(15) 0.0297(6) Uani 1 1 d . . .
C24 C 1.12061(15) 1.10117(18) 0.99117(16) 0.0378(7) Uani 1 1 d . . .
H24A H 1.1010 1.0457 0.9915 0.057 Uiso 1 1 calc R . .
H24B H 1.1673 1.1047 1.0208 0.057 Uiso 1 1 calc R . .
H24C H 1.1337 1.1168 0.9427 0.057 Uiso 1 1 calc R . .
C25 C 1.03205(18) 1.13267(19) 1.09698(15) 0.0381(7) Uani 1 1 d . . .
H25A H 0.9910 1.1686 1.1145 0.057 Uiso 1 1 calc R . .
H25B H 1.0773 1.1357 1.1284 0.057 Uiso 1 1 calc R . .
H25C H 1.0126 1.0772 1.0958 0.057 Uiso 1 1 calc R . .
C26 C 1.09409(18) 1.24484(18) 1.02738(18) 0.0450(8) Uani 1 1 d . . .
H26A H 1.1102 1.2637 0.9806 0.068 Uiso 1 1 calc R . .
H26B H 1.1397 1.2420 1.0584 0.068 Uiso 1 1 calc R . .
H26C H 1.0560 1.2824 1.0473 0.068 Uiso 1 1 calc R . .
C27 C 1.01256(15) 0.84815(15) 1.08069(14) 0.0251(6) Uani 1 1 d . . .
C28 C 1.07246(15) 0.84848(16) 1.02944(15) 0.0301(6) Uani 1 1 d . . .
H28 H 1.0687 0.8828 0.9894 0.036 Uiso 1 1 calc R . .
C29 C 1.13805(17) 0.79761(19) 1.03783(16) 0.0397(8) Uani 1 1 d . . .
H29 H 1.1783 0.7974 1.0035 0.048 Uiso 1 1 calc R . .
C30 C 1.14288(18) 0.74833(18) 1.09642(18) 0.0441(8) Uani 1 1 d . . .
H30 H 1.1869 0.7144 1.1026 0.053 Uiso 1 1 calc R . .
C31 C 1.08219(18) 0.74811(17) 1.14753(17) 0.0420(8) Uani 1 1 d . . .
H31 H 1.0868 0.7134 1.1872 0.050 Uiso 1 1 calc R . .
C32 C 1.01452(16) 0.79784(16) 1.14174(14) 0.0300(6) Uani 1 1 d . . .
C33 C 0.94999(18) 0.79892(17) 1.20137(14) 0.0367(7) Uani 1 1 d . . .
C34 C 0.86546(17) 0.7959(2) 1.17129(16) 0.0429(8) Uani 1 1 d . . .
H34A H 0.8524 0.8481 1.1502 0.064 Uiso 1 1 calc R . .
H34B H 0.8288 0.7839 1.2096 0.064 Uiso 1 1 calc R . .
H34C H 0.8620 0.7537 1.1352 0.064 Uiso 1 1 calc R . .
C35 C 0.9587(2) 0.7240(2) 1.25202(17) 0.0571(9) Uani 1 1 d . . .
H35A H 0.9537 0.6742 1.2245 0.086 Uiso 1 1 calc R . .
H35B H 0.9179 0.7257 1.2882 0.086 Uiso 1 1 calc R . .
H35C H 1.0100 0.7254 1.2748 0.086 Uiso 1 1 calc R . .
C36 C 0.96052(19) 0.87765(19) 1.24585(17) 0.0426(8) Uani 1 1 d . . .
H36A H 1.0112 0.8765 1.2697 0.064 Uiso 1 1 calc R . .
H36B H 0.9190 0.8812 1.2812 0.064 Uiso 1 1 calc R . .
H36C H 0.9580 0.9246 1.2146 0.064 Uiso 1 1 calc R . .
C37 C 0.74646(14) 0.84754(16) 0.68797(13) 0.0234(6) Uani 1 1 d . . .
C38 C 0.72730(15) 0.77296(16) 0.65721(14) 0.0289(6) Uani 1 1 d . . .
H38 H 0.7484 0.7246 0.6760 0.035 Uiso 1 1 calc R . .
C39 C 0.67648(16) 0.76977(18) 0.59817(15) 0.0333(7) Uani 1 1 d . . .
H39 H 0.6629 0.7196 0.5775 0.040 Uiso 1 1 calc R . .
C40 C 0.64692(16) 0.84132(18) 0.57105(14) 0.0335(7) Uani 1 1 d . . .
H40 H 0.6126 0.8399 0.5318 0.040 Uiso 1 1 calc R . .
C41 C 0.66744(15) 0.91600(17) 0.60127(14) 0.0300(6) Uani 1 1 d . . .
H41 H 0.6465 0.9638 0.5813 0.036 Uiso 1 1 calc R . .
C42 C 0.71847(14) 0.92288(16) 0.66083(13) 0.0227(6) Uani 1 1 d . . .
C43 C 0.74181(16) 1.00770(16) 0.69067(14) 0.0266(6) Uani 1 1 d . . .
C44 C 0.83179(16) 1.02131(17) 0.68440(16) 0.0335(7) Uani 1 1 d . . .
H44A H 0.8593 0.9791 0.7107 0.050 Uiso 1 1 calc R . .
H44B H 0.8453 1.0742 0.7040 0.050 Uiso 1 1 calc R . .
H44C H 0.8472 1.0192 0.6346 0.050 Uiso 1 1 calc R . .
C45 C 0.71579(16) 1.01486(17) 0.76987(15) 0.0329(7) Uani 1 1 d . . .
H45A H 0.6609 0.9993 0.7742 0.049 Uiso 1 1 calc R . .
H45B H 0.7224 1.0706 0.7858 0.049 Uiso 1 1 calc R . .
H45C H 0.7479 0.9791 0.7991 0.049 Uiso 1 1 calc R . .
C46 C 0.70096(18) 1.07766(17) 0.64906(16) 0.0392(7) Uani 1 1 d . . .
H46A H 0.7167 1.0756 0.5993 0.059 Uiso 1 1 calc R . .
H46B H 0.7164 1.1296 0.6693 0.059 Uiso 1 1 calc R . .
H46C H 0.6443 1.0715 0.6525 0.059 Uiso 1 1 calc R . .
C47 C 0.85628(14) 0.65300(15) 0.77937(13) 0.0218(5) Uani 1 1 d . . .
C48 C 0.91481(15) 0.68747(17) 0.73608(13) 0.0271(6) Uani 1 1 d . . .
H48 H 0.9107 0.7422 0.7221 0.033 Uiso 1 1 calc R . .
C49 C 0.97912(16) 0.64110(17) 0.71359(15) 0.0332(7) Uani 1 1 d . . .
H49 H 1.0186 0.6643 0.6850 0.040 Uiso 1 1 calc R . .
C50 C 0.98357(17) 0.55998(19) 0.73426(15) 0.0362(7) Uani 1 1 d . . .
H50 H 1.0268 0.5280 0.7203 0.043 Uiso 1 1 calc R . .
C51 C 0.92398(17) 0.52605(17) 0.77564(14) 0.0310(6) Uani 1 1 d . . .
H51 H 0.9283 0.4709 0.7884 0.037 Uiso 1 1 calc R . .
C52 C 0.85708(15) 0.56982(16) 0.79970(13) 0.0246(6) Uani 1 1 d . A .
C53 C 0.79364(15) 0.52483(16) 0.84560(14) 0.0301(6) Uani 1 1 d . . .
C54A C 0.7776(3) 0.4386(3) 0.8103(3) 0.0356(12) Uiso 0.640(3) 1 d P A 1
H54A H 0.8270 0.4095 0.8050 0.053 Uiso 0.640(3) 1 calc PR A 1
H54B H 0.7536 0.4461 0.7638 0.053 Uiso 0.640(3) 1 calc PR A 1
H54C H 0.7424 0.4074 0.8406 0.053 Uiso 0.640(3) 1 calc PR A 1
C54B C 0.8088(5) 0.4355(5) 0.8585(4) 0.036 Uiso 0.360(3) 1 d P A 2
H54D H 0.8034 0.4059 0.8140 0.053 Uiso 0.360(3) 1 calc PR A 2
H54E H 0.7710 0.4149 0.8928 0.053 Uiso 0.360(3) 1 calc PR A 2
H54F H 0.8617 0.4283 0.8770 0.053 Uiso 0.360(3) 1 calc PR A 2
C55A C 0.8288(3) 0.5102(3) 0.9206(2) 0.0434(13) Uiso 0.640(3) 1 d P A 1
H55A H 0.8794 0.4833 0.9161 0.065 Uiso 0.640(3) 1 calc PR A 1
H55B H 0.7935 0.4761 0.9481 0.065 Uiso 0.640(3) 1 calc PR A 1
H55C H 0.8357 0.5620 0.9447 0.065 Uiso 0.640(3) 1 calc PR A 1
C55B C 0.7866(5) 0.5677(5) 0.9230(4) 0.043 Uiso 0.360(3) 1 d P A 2
H55D H 0.7901 0.6264 0.9175 0.065 Uiso 0.360(3) 1 calc PR A 2
H55E H 0.8290 0.5488 0.9534 0.065 Uiso 0.360(3) 1 calc PR A 2
H55F H 0.7364 0.5537 0.9444 0.065 Uiso 0.360(3) 1 calc PR A 2
C56A C 0.7144(3) 0.5665(3) 0.8521(3) 0.0428(13) Uiso 0.640(3) 1 d P A 1
H56A H 0.6798 0.5336 0.8816 0.064 Uiso 0.640(3) 1 calc PR A 1
H56B H 0.6914 0.5728 0.8050 0.064 Uiso 0.640(3) 1 calc PR A 1
H56C H 0.7212 0.6196 0.8738 0.064 Uiso 0.640(3) 1 calc PR A 1
C56B C 0.7090(5) 0.5369(5) 0.8134(5) 0.043 Uiso 0.360(3) 1 d P A 2
H56D H 0.6932 0.5933 0.8187 0.064 Uiso 0.360(3) 1 calc PR A 2
H56E H 0.6720 0.5021 0.8383 0.064 Uiso 0.360(3) 1 calc PR A 2
H56F H 0.7096 0.5227 0.7631 0.064 Uiso 0.360(3) 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
Rh1 0.01620(8) 0.02423(9) 0.02387(9) 0.00163(11) -0.00021(11) -0.00044(8)
Cl1 0.0281(3) 0.0491(5) 0.0404(4) 0.0191(3) -0.0008(3) -0.0072(3)
P1 0.0203(3) 0.0250(4) 0.0244(4) 0.0014(3) -0.0020(3) 0.0010(3)
P2 0.0170(3) 0.0199(3) 0.0271(4) 0.0016(3) -0.0012(3) -0.0006(3)
O1 0.0387(12) 0.0503(14) 0.0490(14) 0.0140(11) 0.0099(11) -0.0086(11)
O2 0.0239(9) 0.0223(9) 0.0382(11) 0.0035(8) -0.0061(8) -0.0011(7)
O3 0.0234(10) 0.0293(10) 0.0235(9) 0.0015(8) -0.0021(8) 0.0028(8)
O4 0.0177(9) 0.0311(10) 0.0263(9) -0.0025(7) 0.0014(7) -0.0009(7)
O5 0.0194(9) 0.0249(10) 0.0238(9) 0.0010(7) -0.0038(7) -0.0030(7)
O6 0.0212(9) 0.0183(9) 0.0361(11) 0.0022(8) -0.0007(8) 0.0001(7)
C1 0.0227(14) 0.0270(16) 0.0331(16) 0.0017(12) -0.0053(12) 0.0004(12)
C2 0.0244(14) 0.0252(15) 0.0265(14) 0.0031(12) 0.0038(11) 0.0039(11)
C3 0.0266(14) 0.0264(14) 0.0229(14) 0.0020(12) 0.0025(11) 0.0034(11)
C4 0.0254(15) 0.0331(16) 0.0311(15) 0.0078(12) 0.0072(12) 0.0073(12)
C5 0.0334(16) 0.0408(17) 0.0324(16) -0.0019(14) 0.0107(13) 0.0093(14)
C6 0.0432(19) 0.0394(19) 0.0320(17) -0.0058(14) 0.0072(15) 0.0084(15)
C7 0.0340(17) 0.0338(16) 0.0304(16) 0.0003(13) -0.0028(13) 0.0065(13)
C8 0.0230(14) 0.0400(17) 0.0310(15) 0.0049(13) 0.0039(12) 0.0077(12)
C9 0.0247(16) 0.075(3) 0.048(2) -0.0028(18) 0.0078(14) 0.0100(16)
C10 0.0419(18) 0.0418(19) 0.0513(19) -0.0030(15) -0.0081(15) 0.0197(15)
C11 0.0182(13) 0.0217(14) 0.0310(15) 0.0067(12) -0.0007(11) 0.0020(11)
C12 0.0171(11) 0.0262(13) 0.0268(14) 0.0042(14) -0.0009(14) 0.0004(9)
C13 0.0203(13) 0.0269(14) 0.0317(14) 0.0100(12) 0.0014(12) 0.0051(12)
C14 0.0149(11) 0.0354(15) 0.043(2) 0.0109(15) 0.0005(13) 0.0016(10)
C15 0.0179(14) 0.0316(16) 0.0495(18) 0.0122(14) -0.0090(13) -0.0053(12)
C16 0.0228(14) 0.0257(16) 0.0361(16) 0.0030(12) -0.0064(12) 0.0002(12)
C17 0.0244(14) 0.0290(15) 0.0204(13) 0.0024(11) 0.0020(11) 0.0042(11)
C18 0.0280(13) 0.0277(13) 0.0268(15) 0.0013(14) -0.0011(14) -0.0011(10)
C19 0.0292(15) 0.0441(19) 0.0341(18) 0.0052(13) -0.0067(12) 0.0035(13)
C20 0.0412(15) 0.0293(13) 0.0345(17) 0.0059(15) -0.0012(14) 0.0070(12)
C21 0.0333(16) 0.0252(15) 0.0317(14) -0.0025(12) 0.0031(12) -0.0007(12)
C22 0.0249(13) 0.0241(14) 0.0205(13) -0.0007(11) 0.0024(10) 0.0031(11)
C23 0.0282(15) 0.0268(15) 0.0342(16) -0.0030(12) -0.0028(12) -0.0002(12)
C24 0.0268(15) 0.0410(18) 0.0457(18) -0.0028(15) -0.0007(14) 0.0024(13)
C25 0.0348(17) 0.049(2) 0.0306(17) -0.0023(14) -0.0089(14) 0.0034(14)
C26 0.0431(19) 0.0342(17) 0.058(2) -0.0007(15) -0.0175(15) -0.0072(14)
C27 0.0238(14) 0.0201(14) 0.0314(15) -0.0051(12) -0.0097(12) -0.0014(11)
C28 0.0241(14) 0.0339(16) 0.0324(15) -0.0035(13) -0.0058(12) -0.0008(13)
C29 0.0301(16) 0.048(2) 0.0409(18) -0.0199(16) -0.0116(13) 0.0091(14)
C30 0.0355(17) 0.0379(18) 0.059(2) -0.0116(17) -0.0186(16) 0.0144(14)
C31 0.056(2) 0.0277(17) 0.0428(18) 0.0004(14) -0.0204(17) 0.0077(15)
C32 0.0332(15) 0.0267(15) 0.0302(15) -0.0040(13) -0.0108(12) -0.0030(13)
C33 0.0469(18) 0.0332(17) 0.0300(16) 0.0059(13) -0.0093(14) -0.0075(14)
C34 0.0398(18) 0.051(2) 0.0377(18) 0.0105(15) -0.0019(14) -0.0151(15)
C35 0.073(2) 0.058(2) 0.0404(19) 0.0205(17) -0.0172(18) -0.0105(19)
C36 0.0420(19) 0.052(2) 0.0338(18) -0.0069(16) 0.0001(15) -0.0068(16)
C37 0.0190(13) 0.0305(15) 0.0207(13) 0.0010(12) -0.0018(10) -0.0022(12)
C38 0.0280(15) 0.0273(16) 0.0313(15) 0.0007(12) -0.0001(12) -0.0039(12)
C39 0.0305(15) 0.0379(17) 0.0315(16) -0.0084(13) -0.0006(13) -0.0100(13)
C40 0.0278(15) 0.049(2) 0.0234(15) -0.0021(13) -0.0053(12) -0.0030(14)
C41 0.0266(15) 0.0391(17) 0.0241(14) 0.0009(13) -0.0048(12) 0.0009(12)
C42 0.0173(13) 0.0308(15) 0.0201(13) -0.0004(11) 0.0034(10) -0.0007(11)
C43 0.0258(15) 0.0247(15) 0.0293(15) 0.0013(12) -0.0014(12) 0.0003(12)
C44 0.0305(16) 0.0257(16) 0.0443(18) 0.0010(13) -0.0012(14) -0.0057(12)
C45 0.0330(16) 0.0307(16) 0.0348(16) -0.0076(13) 0.0022(13) -0.0031(13)
C46 0.0452(18) 0.0291(16) 0.0431(18) 0.0030(14) -0.0066(15) 0.0021(14)
C47 0.0168(12) 0.0271(14) 0.0217(13) -0.0021(11) -0.0051(10) 0.0040(11)
C48 0.0254(14) 0.0307(15) 0.0253(15) -0.0006(12) -0.0007(12) -0.0018(12)
C49 0.0255(15) 0.0413(19) 0.0327(16) -0.0026(13) 0.0018(12) -0.0011(13)
C50 0.0284(16) 0.0444(19) 0.0359(17) -0.0126(14) -0.0002(13) 0.0078(14)
C51 0.0371(16) 0.0238(15) 0.0321(16) -0.0038(12) -0.0078(13) 0.0073(13)
C52 0.0251(14) 0.0240(14) 0.0248(14) -0.0042(11) -0.0066(11) 0.0010(12)
C53 0.0303(15) 0.0258(16) 0.0341(16) 0.0077(12) -0.0056(12) -0.0008(12)

_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
Rh1 C1 1.818(3) . ?
Rh1 P1 2.2583(7) . ?
Rh1 P2 2.2668(7) . ?
Rh1 Cl1 2.3505(7) . ?
P1 O3 1.6141(17) . ?
P1 O2 1.6301(17) . ?
P1 C2 1.826(3) . ?
P2 O5 1.6248(17) . ?
P2 O6 1.6275(17) . ?
P2 C11 1.816(2) . ?
O1 C1 1.149(3) . ?
O2 C17 1.396(3) . ?
O3 C27 1.401(3) . ?
O4 C3 1.383(3) . ?
O4 C12 1.388(3) . ?
O5 C37 1.420(3) . ?
O6 C47 1.405(3) . ?
C2 C7 1.397(4) . ?
C2 C3 1.401(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.391(4) . ?
C4 C8 1.527(4) . ?
C5 C6 1.383(4) . ?
C6 C7 1.377(4) . ?
C8 C13 1.524(4) . ?
C8 C9 1.546(4) . ?
C8 C10 1.548(4) . ?
C11 C16 1.393(3) . ?
C11 C12 1.399(4) . ?
C12 C13 1.397(3) . ?
C13 C14 1.398(3) . ?
C14 C15 1.383(4) . ?
C15 C16 1.378(4) . ?
C17 C18 1.388(4) . ?
C17 C22 1.406(3) . ?
C18 C19 1.377(4) . ?
C19 C20 1.372(4) . ?
C20 C21 1.382(4) . ?
C21 C22 1.391(3) . ?
C22 C23 1.537(4) . ?
C23 C24 1.534(4) . ?
C23 C25 1.534(4) . ?
C23 C26 1.535(4) . ?
C27 C28 1.385(4) . ?
C27 C32 1.397(4) . ?
C28 C29 1.387(4) . ?
C29 C30 1.352(4) . ?
C30 C31 1.393(4) . ?
C31 C32 1.400(4) . ?
C32 C33 1.549(4) . ?
C33 C34 1.528(4) . ?
C33 C36 1.533(4) . ?
C33 C35 1.545(4) . ?
C37 C38 1.378(3) . ?
C37 C42 1.405(3) . ?
C38 C39 1.390(4) . ?
C39 C40 1.361(4) . ?
C40 C41 1.381(4) . ?
C41 C42 1.403(3) . ?
C42 C43 1.537(4) . ?
C43 C44 1.533(4) . ?
C43 C46 1.536(4) . ?
C43 C45 1.537(4) . ?
C47 C48 1.388(3) . ?
C47 C52 1.404(3) . ?
C48 C49 1.382(4) . ?
C49 C50 1.375(4) . ?
C50 C51 1.377(4) . ?
C51 C52 1.404(4) . ?
C52 C53 1.548(4) . ?
C53 C54B 1.493(8) . ?
C53 C56A 1.499(5) . ?
C53 C55A 1.531(5) . ?
C53 C56B 1.556(9) . ?
C53 C54A 1.570(5) . ?
C53 C55B 1.600(8) . ?
C5 H5 0.9306 . no
C6 H6 0.9296 . no
C7 H7 0.9309 . no
C9 H9A 0.9595 . no
C9 H9B 0.9597 . no
C9 H9C 0.9594 . no
C10 H10A 0.9598 . no
C10 H10B 0.9603 . no
C10 H10C 0.9602 . no
C14 H14 0.9303 . no
C15 H15 0.9307 . no
C16 H16 0.9303 . no
C18 H18 0.9300 . no
C19 H19 0.9291 . no
C20 H20 0.9306 . no
C21 H21 0.9308 . no
C24 H24A 0.9600 . no
C24 H24B 0.9600 . no
C24 H24C 0.9599 . no
C25 H25A 0.9607 . no
C25 H25B 0.9597 . no
C25 H25C 0.9593 . no
C26 H26A 0.9593 . no
C26 H26B 0.9599 . no
C26 H26C 0.9588 . no
C28 H28 0.9310 . no
C29 H29 0.9293 . no
C30 H30 0.9301 . no
C31 H31 0.9305 . no
C34 H34A 0.9597 . no
C34 H34B 0.9607 . no
C34 H34C 0.9602 . no
C35 H35A 0.9606 . no
C35 H35B 0.9601 . no
C35 H35C 0.9608 . no
C36 H36A 0.9603 . no
C36 H36B 0.9595 . no
C36 H36C 0.9592 . no
C38 H38 0.9301 . no
C39 H39 0.9295 . no
C40 H40 0.9293 . no
C41 H41 0.9299 . no
C44 H44A 0.9605 . no
C44 H44B 0.9606 . no
C44 H44C 0.9600 . no
C45 H45A 0.9603 . no
C45 H45B 0.9594 . no
C45 H45C 0.9609 . no
C46 H46A 0.9608 . no
C46 H46B 0.9597 . no
C46 H46C 0.9601 . no
C48 H48 0.9291 . no
C49 H49 0.9296 . no
C50 H50 0.9304 . no
C51 H51 0.9299 . no
C54A H54A 0.9609 . no
C54A H54B 0.9601 . no
C54A H54C 0.9609 . no
C54B H54E 0.9596 . no
C54B H54F 0.9605 . no
C54B H54D 0.9597 . no
C55A H55C 0.9603 . no
C55A H55A 0.9602 . no
C55A H55B 0.9590 . no
C55B H55E 0.9595 . no
C55B H55F 0.9601 . no
C55B H55D 0.9613 . no
C56A H56C 0.9591 . no
C56A H56A 0.9612 . no
C56A H56B 0.9609 . no
C56B H56D 0.9594 . no
C56B H56E 0.9593 . no
C56B H56F 0.9612 . no

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 Rh1 P1 95.53(8) . . ?
C1 Rh1 P2 96.59(8) . . ?
P1 Rh1 P2 147.19(2) . . ?
C1 Rh1 Cl1 166.11(8) . . ?
P1 Rh1 Cl1 88.49(3) . . ?
P2 Rh1 Cl1 86.97(2) . . ?
O3 P1 O2 97.80(9) . . ?
O3 P1 C2 97.13(10) . . ?
O2 P1 C2 103.25(10) . . ?
O3 P1 Rh1 124.61(7) . . ?
O2 P1 Rh1 120.30(7) . . ?
C2 P1 Rh1 109.74(9) . . ?
O5 P2 O6 106.48(9) . . ?
O5 P2 C11 105.22(10) . . ?
O6 P2 C11 97.25(10) . . ?
O5 P2 Rh1 112.51(6) . . ?
O6 P2 Rh1 123.57(7) . . ?
C11 P2 Rh1 109.51(8) . . ?
C17 O2 P1 127.18(15) . . ?
C27 O3 P1 124.91(15) . . ?
C3 O4 C12 118.34(19) . . ?
C37 O5 P2 128.81(15) . . ?
C47 O6 P2 123.53(15) . . ?
O1 C1 Rh1 174.1(2) . . ?
C7 C2 C3 117.9(2) . . ?
C7 C2 P1 119.0(2) . . ?
C3 C2 P1 123.04(19) . . ?
O4 C3 C4 120.1(2) . . ?
O4 C3 C2 116.5(2) . . ?
C4 C3 C2 123.3(2) . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 C8 119.4(2) . . ?
C5 C4 C8 123.9(2) . . ?
C6 C5 C4 121.3(3) . . ?
C7 C6 C5 121.2(3) . . ?
C6 C7 C2 119.6(3) . . ?
C13 C8 C4 109.2(2) . . ?
C13 C8 C9 111.9(2) . . ?
C4 C8 C9 111.4(2) . . ?
C13 C8 C10 107.4(2) . . ?
C4 C8 C10 107.5(2) . . ?
C9 C8 C10 109.2(2) . . ?
C16 C11 C12 116.9(2) . . ?
C16 C11 P2 122.2(2) . . ?
C12 C11 P2 120.91(18) . . ?
O4 C12 C13 119.2(2) . . ?
O4 C12 C11 116.8(2) . . ?
C13 C12 C11 123.9(2) . . ?
C12 C13 C14 116.5(2) . . ?
C12 C13 C8 119.8(2) . . ?
C14 C13 C8 123.5(2) . . ?
C15 C14 C13 120.8(2) . . ?
C16 C15 C14 121.1(2) . . ?
C15 C16 C11 120.7(3) . . ?
C18 C17 O2 120.9(2) . . ?
C18 C17 C22 122.3(2) . . ?
O2 C17 C22 116.7(2) . . ?
C19 C18 C17 120.0(2) . . ?
C20 C19 C18 119.5(3) . . ?
C19 C20 C21 119.9(3) . . ?
C20 C21 C22 123.1(2) . . ?
C21 C22 C17 115.1(2) . . ?
C21 C22 C23 121.9(2) . . ?
C17 C22 C23 123.0(2) . . ?
C24 C23 C25 110.2(2) . . ?
C24 C23 C26 107.2(2) . . ?
C25 C23 C26 106.9(2) . . ?
C24 C23 C22 110.4(2) . . ?
C25 C23 C22 110.4(2) . . ?
C26 C23 C22 111.6(2) . . ?
C28 C27 C32 122.8(2) . . ?
C28 C27 O3 119.1(2) . . ?
C32 C27 O3 118.0(2) . . ?
C27 C28 C29 119.9(3) . . ?
C30 C29 C28 119.4(3) . . ?
C29 C30 C31 120.3(3) . . ?
C30 C31 C32 122.8(3) . . ?
C27 C32 C31 114.8(3) . . ?
C27 C32 C33 123.7(2) . . ?
C31 C32 C33 121.4(2) . . ?
C34 C33 C36 109.3(2) . . ?
C34 C33 C35 106.6(2) . . ?
C36 C33 C35 108.7(2) . . ?
C34 C33 C32 113.0(2) . . ?
C36 C33 C32 108.2(2) . . ?
C35 C33 C32 111.0(2) . . ?
C38 C37 C42 122.7(2) . . ?
C38 C37 O5 118.8(2) . . ?
C42 C37 O5 118.3(2) . . ?
C37 C38 C39 120.2(3) . . ?
C40 C39 C38 118.9(3) . . ?
C39 C40 C41 120.6(3) . . ?
C40 C41 C42 122.9(3) . . ?
C41 C42 C37 114.7(2) . . ?
C41 C42 C43 120.7(2) . . ?
C37 C42 C43 124.6(2) . . ?
C44 C43 C46 107.2(2) . . ?
C44 C43 C42 110.7(2) . . ?
C46 C43 C42 111.6(2) . . ?
C44 C43 C45 110.0(2) . . ?
C46 C43 C45 107.3(2) . . ?
C42 C43 C45 109.8(2) . . ?
C48 C47 C52 122.5(2) . . ?
C48 C47 O6 118.8(2) . . ?
C52 C47 O6 118.6(2) . . ?
C49 C48 C47 120.6(3) . . ?
C50 C49 C48 118.8(3) . . ?
C49 C50 C51 120.0(3) . . ?
C50 C51 C52 123.9(3) . . ?
C47 C52 C51 114.2(2) . . ?
C47 C52 C53 126.6(2) . . ?
C51 C52 C53 119.2(2) . . ?
C54B C53 C56A 125.3(4) . . ?
C54B C53 C55A 68.7(4) . . ?
C56A C53 C55A 109.9(3) . . ?
C54B C53 C52 115.4(4) . . ?
C56A C53 C52 116.3(3) . . ?
C55A C53 C52 107.9(2) . . ?
C54B C53 C56B 109.9(5) . . ?
C55A C53 C56B 136.3(4) . . ?
C52 C53 C56B 111.0(4) . . ?
C56A C53 C54A 106.5(3) . . ?
C55A C53 C54A 107.8(3) . . ?
C52 C53 C54A 108.1(2) . . ?
C56B C53 C54A 78.2(4) . . ?
C54B C53 C55B 107.0(5) . . ?
C56A C53 C55B 70.5(4) . . ?
C52 C53 C55B 109.8(3) . . ?
C56B C53 C55B 102.8(5) . . ?
C54A C53 C55B 138.6(4) . . ?
C4 C5 H5 119.34 . . no
C6 C5 H5 119.37 . . no
C5 C6 H6 119.40 . . no
C7 C6 H6 119.41 . . no
C2 C7 H7 120.22 . . no
C6 C7 H7 120.21 . . no
C8 C9 H9A 109.51 . . no
C8 C9 H9B 109.46 . . no
C8 C9 H9C 109.45 . . no
H9A C9 H9B 109.50 . . no
H9A C9 H9C 109.43 . . no
H9B C9 H9C 109.48 . . no
C8 C10 H10A 109.51 . . no
C8 C10 H10B 109.50 . . no
C8 C10 H10C 109.54 . . no
H10A C10 H10B 109.38 . . no
H10A C10 H10C 109.43 . . no
H10B C10 H10C 109.47 . . no
C13 C14 H14 119.55 . . no
C15 C14 H14 119.64 . . no
C14 C15 H15 119.46 . . no
C16 C15 H15 119.46 . . no
C11 C16 H16 119.63 . . no
C15 C16 H16 119.69 . . no
C17 C18 H18 120.00 . . no
C19 C18 H18 120.02 . . no
C18 C19 H19 120.30 . . no
C20 C19 H19 120.20 . . no
C19 C20 H20 120.06 . . no
C21 C20 H20 120.06 . . no
C20 C21 H21 118.40 . . no
C22 C21 H21 118.46 . . no
C23 C24 H24A 109.46 . . no
C23 C24 H24B 109.49 . . no
C23 C24 H24C 109.49 . . no
H24A C24 H24B 109.47 . . no
H24A C24 H24C 109.47 . . no
H24B C24 H24C 109.45 . . no
C23 C25 H25A 109.49 . . no
C23 C25 H25B 109.47 . . no
C23 C25 H25C 109.49 . . no
H25A C25 H25B 109.45 . . no
H25A C25 H25C 109.51 . . no
H25B C25 H25C 109.41 . . no
C23 C26 H26A 109.49 . . no
C23 C26 H26B 109.50 . . no
C23 C26 H26C 109.48 . . no
H26A C26 H26B 109.39 . . no
H26A C26 H26C 109.50 . . no
H26B C26 H26C 109.47 . . no
C27 C28 H28 120.04 . . no
C29 C28 H28 120.04 . . no
C28 C29 H29 120.29 . . no
C30 C29 H29 120.32 . . no
C29 C30 H30 119.86 . . no
C31 C30 H30 119.84 . . no
C30 C31 H31 118.61 . . no
C32 C31 H31 118.59 . . no
C33 C34 H34A 109.47 . . no
C33 C34 H34B 109.47 . . no
C33 C34 H34C 109.51 . . no
H34A C34 H34B 109.52 . . no
H34A C34 H34C 109.47 . . no
H34B C34 H34C 109.38 . . no
C33 C35 H35A 109.43 . . no
C33 C35 H35B 109.55 . . no
C33 C35 H35C 109.51 . . no
H35A C35 H35B 109.46 . . no
H35A C35 H35C 109.41 . . no
H35B C35 H35C 109.47 . . no
C33 C36 H36A 109.53 . . no
C33 C36 H36B 109.51 . . no
C33 C36 H36C 109.49 . . no
H36A C36 H36B 109.39 . . no
H36A C36 H36C 109.46 . . no
H36B C36 H36C 109.45 . . no
C37 C38 H38 119.93 . . no
C39 C38 H38 119.88 . . no
C38 C39 H39 120.58 . . no
C40 C39 H39 120.49 . . no
C39 C40 H40 119.68 . . no
C41 C40 H40 119.67 . . no
C40 C41 H41 118.56 . . no
C42 C41 H41 118.59 . . no
C43 C44 H44A 109.49 . . no
C43 C44 H44B 109.49 . . no
C43 C44 H44C 109.52 . . no
H44A C44 H44B 109.45 . . no
H44A C44 H44C 109.47 . . no
H44B C44 H44C 109.41 . . no
C43 C45 H45A 109.48 . . no
C43 C45 H45B 109.44 . . no
C43 C45 H45C 109.49 . . no
H45A C45 H45B 109.53 . . no
H45A C45 H45C 109.48 . . no
H45B C45 H45C 109.41 . . no
C43 C46 H46A 109.49 . . no
C43 C46 H46B 109.48 . . no
C43 C46 H46C 109.46 . . no
H46A C46 H46B 109.39 . . no
H46A C46 H46C 109.48 . . no
H46B C46 H46C 109.52 . . no
C47 C48 H48 119.67 . . no
C49 C48 H48 119.73 . . no
C48 C49 H49 120.64 . . no
C50 C49 H49 120.61 . . no
C49 C50 H50 120.04 . . no
C51 C50 H50 119.99 . . no
C50 C51 H51 118.09 . . no
C52 C51 H51 118.04 . . no
C53 C54A H54A 109.48 . . no
C53 C54A H54B 109.48 . . no
C53 C54A H54C 109.44 . . no
H54A C54A H54B 109.51 . . no
H54A C54A H54C 109.42 . . no
H54B C54A H54C 109.49 . . no
H54D C54B H54E 109.43 . . no
H54D C54B H54F 109.50 . . no
H54E C54B H54F 109.51 . . no
C53 C54B H54E 109.41 . . no
C53 C54B H54F 109.50 . . no
C53 C54B H54D 109.47 . . no
H55A C55A H55B 109.36 . . no
H55A C55A H55C 109.43 . . no
C53 C55A H55A 109.51 . . no
C53 C55A H55B 109.53 . . no
C53 C55A H55C 109.49 . . no
H55B C55A H55C 109.50 . . no
C53 C55B H55D 109.41 . . no
H55D C55B H55E 109.55 . . no
H55D C55B H55F 109.45 . . no
H55E C55B H55F 109.53 . . no
C53 C55B H55E 109.45 . . no
C53 C55B H55F 109.44 . . no
H56B C56A H56C 109.49 . . no
H56A C56A H56B 109.47 . . no
H56A C56A H56C 109.50 . . no
C53 C56A H56A 109.41 . . no
C53 C56A H56B 109.43 . . no
C53 C56A H56C 109.53 . . no
C53 C56B H56D 109.54 . . no
C53 C56B H56E 109.51 . . no
C53 C56B H56F 109.44 . . no
H56D C56B H56E 109.54 . . no
H56D C56B H56F 109.38 . . no
H56E C56B H56F 109.43 . . no

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.054
#======END
# Compound #8 - s2873a - Utrecht University
data_8
_database_code_CSD               220615

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         "C60 H68 Cl O10 P2 Rh, C2 H3 N'"
_chemical_formula_sum            'C62 H71 Cl N O10 P2 Rh'
_chemical_formula_weight         1190.50

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   11.6735(10)
_cell_length_b                   21.125(2)
_cell_length_c                   23.744(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5855.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)

_exptl_crystal_description       block
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2488
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_type   none

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_reflns_number            120550
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.37
_reflns_number_total             5515
_reflns_number_gt                4037
_reflns_threshold_expression     I>2\s(I)

_computing_cell_refinement       Denzo
_computing_data_reduction        Denzo
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  '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 w==1/[\s^2^(Fo^2^)+(0.0433P)^2^+6.3713P] where P==(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5515
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.11996(3) 0.2500 0.114882(14) 0.01958(11) Uani 1 2 d S . .
Cl1 Cl 0.17513(10) 0.2500 0.01821(5) 0.0293(3) Uani 1 2 d S . .
P1 P 0.07353(7) 0.14698(4) 0.10484(3) 0.01961(19) Uani 1 1 d . . .
O1 O 0.0838(3) 0.2500 0.23878(14) 0.0355(8) Uani 1 2 d S . .
O2 O 0.02431(17) 0.11529(9) 0.16212(8) 0.0205(5) Uani 1 1 d . . .
O3 O 0.15578(17) 0.09231(10) 0.07865(8) 0.0219(5) Uani 1 1 d . . .
O4 O -0.0781(2) 0.2500 0.05913(12) 0.0220(7) Uani 1 2 d S . .
O7 O -0.2010(2) -0.11346(11) 0.14049(11) 0.0385(6) Uani 1 1 d . . .
O8 O 0.39337(19) -0.09729(11) 0.18853(11) 0.0428(7) Uani 1 1 d . . .
C1 C 0.0969(4) 0.2500 0.1906(2) 0.0231(11) Uani 1 2 d S . .
C2 C -0.0391(3) 0.14080(15) 0.05149(12) 0.0203(7) Uani 1 1 d . . .
C3 C -0.0999(2) 0.19351(14) 0.03185(12) 0.0205(7) Uani 1 1 d . . .
C4 C -0.1813(3) 0.19072(15) -0.01073(12) 0.0238(7) Uani 1 1 d . . .
C5 C -0.2063(3) 0.13087(17) -0.03193(13) 0.0300(8) Uani 1 1 d . . .
H5 H -0.2613 0.1269 -0.0600 0.036 Uiso 1 1 calc R . .
C6 C -0.1516(3) 0.07716(17) -0.01236(14) 0.0322(8) Uani 1 1 d . . .
H6 H -0.1716 0.0377 -0.0266 0.039 Uiso 1 1 calc R . .
C7 C -0.0675(3) 0.08196(16) 0.02808(13) 0.0267(8) Uani 1 1 d . . .
H7 H -0.0292 0.0458 0.0400 0.032 Uiso 1 1 calc R . .
C8 C -0.2433(4) 0.2500 -0.03058(19) 0.0282(11) Uani 1 2 d S . .
C9 C -0.3647(4) 0.2500 -0.0057(3) 0.0508(16) Uani 1 2 d S . .
H9A H -0.4048 0.2871 -0.0182 0.076 Uiso 0.50 1 d PR . .
H9B H -0.3603 0.2500 0.0346 0.076 Uiso 1 2 d SR . .
H9C H -0.4048 0.2129 -0.0182 0.076 Uiso 0.50 1 d PR . .
C10 C -0.2504(6) 0.2500 -0.0955(2) 0.0573(18) Uani 1 2 d S . .
H10A H -0.2907 0.2871 -0.1079 0.086 Uiso 0.50 1 d PR . .
H10B H -0.2907 0.2129 -0.1079 0.086 Uiso 0.50 1 d PR . .
H10C H -0.1746 0.2500 -0.1111 0.086 Uiso 1 2 d SR . .
C17 C -0.0306(3) 0.05560(14) 0.16070(12) 0.0216(7) Uani 1 1 d . . .
C18 C 0.0338(3) 0.00271(14) 0.14739(12) 0.0226(7) Uani 1 1 d . . .
C19 C -0.0208(3) -0.05547(15) 0.14070(13) 0.0253(8) Uani 1 1 d . . .
H19 H 0.0211 -0.0913 0.1310 0.030 Uiso 1 1 calc R . .
C20 C -0.1377(3) -0.05946(15) 0.14866(14) 0.0286(8) Uani 1 1 d . . .
C21 C -0.1978(3) -0.00701(15) 0.16747(13) 0.0270(8) Uani 1 1 d . . .
H21 H -0.2753 -0.0116 0.1755 0.032 Uiso 1 1 calc R . .
C22 C -0.1479(3) 0.05209(14) 0.17486(12) 0.0207(7) Uani 1 1 d . . .
C23 C 0.1626(3) 0.00435(15) 0.14194(12) 0.0213(7) Uani 1 1 d . . .
C24 C 0.2211(3) 0.04852(14) 0.10953(13) 0.0214(7) Uani 1 1 d . . .
C25 C 0.3401(3) 0.04555(15) 0.10054(12) 0.0220(7) Uani 1 1 d . . .
C26 C 0.3972(3) -0.00378(15) 0.12786(14) 0.0287(8) Uani 1 1 d . . .
H26 H 0.4760 -0.0074 0.1232 0.034 Uiso 1 1 calc R . .
C27 C 0.3416(3) -0.04752(16) 0.16160(14) 0.0290(8) Uani 1 1 d . . .
C28 C 0.2238(3) -0.04325(15) 0.16841(13) 0.0255(8) Uani 1 1 d . . .
H28 H 0.1857 -0.0725 0.1909 0.031 Uiso 1 1 calc R . .
C41 C -0.1471(3) -0.16352(17) 0.10971(17) 0.0438(10) Uani 1 1 d . . .
H41A H -0.1127 -0.1467 0.0762 0.066 Uiso 1 1 calc R . .
H41B H -0.2033 -0.1947 0.0997 0.066 Uiso 1 1 calc R . .
H41C H -0.0890 -0.1828 0.1327 0.066 Uiso 1 1 calc R . .
C42 C 0.5150(3) -0.0967(2) 0.1924(2) 0.0675(15) Uani 1 1 d . . .
H42A H 0.5474 -0.1029 0.1556 0.101 Uiso 1 1 calc R . .
H42B H 0.5397 -0.1302 0.2169 0.101 Uiso 1 1 calc R . .
H42C H 0.5399 -0.0568 0.2072 0.101 Uiso 1 1 calc R . .
C45 C -0.2164(3) 0.10733(15) 0.19963(13) 0.0226(7) Uani 1 1 d . . .
C46 C -0.3383(3) 0.08732(16) 0.21625(14) 0.0274(8) Uani 1 1 d . . .
H46A H -0.3792 0.0739 0.1833 0.041 Uiso 1 1 calc R . .
H46B H -0.3773 0.1225 0.2331 0.041 Uiso 1 1 calc R . .
H46C H -0.3345 0.0530 0.2427 0.041 Uiso 1 1 calc R . .
C47 C -0.2284(3) 0.16242(15) 0.15757(14) 0.0288(8) Uani 1 1 d . . .
H47A H -0.1549 0.1816 0.1517 0.043 Uiso 1 1 calc R . .
H47B H -0.2806 0.1933 0.1724 0.043 Uiso 1 1 calc R . .
H47C H -0.2572 0.1466 0.1224 0.043 Uiso 1 1 calc R . .
C48 C -0.1568(3) 0.13073(16) 0.25356(13) 0.0298(8) Uani 1 1 d . . .
H48A H -0.1536 0.0969 0.2805 0.045 Uiso 1 1 calc R . .
H48B H -0.1992 0.1655 0.2691 0.045 Uiso 1 1 calc R . .
H48C H -0.0805 0.1443 0.2447 0.045 Uiso 1 1 calc R . .
C49 C 0.4049(3) 0.09299(16) 0.06298(13) 0.0269(8) Uani 1 1 d . . .
C50 C 0.5308(3) 0.07332(17) 0.05450(14) 0.0316(8) Uani 1 1 d . . .
H50A H 0.5674 0.1024 0.0292 0.047 Uiso 1 1 calc R . .
H50B H 0.5337 0.0314 0.0389 0.047 Uiso 1 1 calc R . .
H50C H 0.5697 0.0738 0.0901 0.047 Uiso 1 1 calc R . .
C51 C 0.4054(3) 0.15786(16) 0.09238(15) 0.0319(8) Uani 1 1 d . . .
H51A H 0.4471 0.1549 0.1271 0.048 Uiso 1 1 calc R . .
H51B H 0.3281 0.1707 0.1000 0.048 Uiso 1 1 calc R . .
H51C H 0.4414 0.1885 0.0684 0.048 Uiso 1 1 calc R . .
C52 C 0.3507(3) 0.09795(17) 0.00410(14) 0.0334(9) Uani 1 1 d . . .
H52A H 0.2778 0.1188 0.0069 0.050 Uiso 1 1 calc R . .
H52B H 0.3402 0.0563 -0.0112 0.050 Uiso 1 1 calc R . .
H52C H 0.4001 0.1219 -0.0202 0.050 Uiso 1 1 calc R . .
N61 N 0.0750(6) 0.7500 0.2253(3) 0.086(2) Uani 1 2 d S . .
C62 C 0.1692(7) 0.7500 0.2358(3) 0.0628(19) Uani 1 2 d S . .
C63 C 0.2923(7) 0.7500 0.2482(3) 0.092(3) Uani 1 2 d S . .
H63A H 0.3328 0.7297 0.2180 0.138 Uiso 0.50 1 calc PR . .
H63B H 0.3059 0.7274 0.2826 0.138 Uiso 0.50 1 calc PR . .
H63C H 0.3186 0.7928 0.2520 0.138 Uiso 0.50 1 calc PR . .

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
Rh1 0.01879(19) 0.01667(19) 0.02329(19) 0.000 -0.00014(16) 0.000
Cl1 0.0314(7) 0.0287(7) 0.0279(6) 0.000 0.0050(5) 0.000
P1 0.0179(4) 0.0173(4) 0.0236(4) -0.0013(3) 0.0003(3) 0.0004(3)
O1 0.052(2) 0.032(2) 0.0226(19) 0.000 -0.0009(16) 0.000
O2 0.0207(11) 0.0179(12) 0.0229(11) -0.0016(9) 0.0007(9) -0.0023(9)
O3 0.0217(12) 0.0193(12) 0.0249(12) -0.0008(9) 0.0024(9) 0.0040(9)
O4 0.0256(17) 0.0184(17) 0.0220(16) 0.000 -0.0043(13) 0.000
O7 0.0325(14) 0.0215(13) 0.0615(17) -0.0111(12) 0.0074(12) -0.0103(11)
O8 0.0251(14) 0.0324(15) 0.0708(18) 0.0187(13) -0.0056(12) 0.0024(11)
C1 0.018(3) 0.011(2) 0.040(3) 0.000 -0.004(2) 0.000
C2 0.0180(17) 0.0234(18) 0.0195(16) -0.0037(13) 0.0051(13) -0.0024(14)
C3 0.0165(17) 0.0231(18) 0.0219(16) -0.0028(13) 0.0037(13) -0.0035(13)
C4 0.0166(17) 0.034(2) 0.0207(17) -0.0038(14) 0.0029(13) 0.0007(14)
C5 0.0240(19) 0.042(2) 0.0242(18) -0.0088(16) -0.0056(14) 0.0009(17)
C6 0.029(2) 0.031(2) 0.036(2) -0.0128(17) -0.0032(16) -0.0046(16)
C7 0.0247(18) 0.0254(19) 0.0301(19) -0.0047(15) 0.0020(15) 0.0028(15)
C8 0.023(3) 0.038(3) 0.024(3) 0.000 -0.006(2) 0.000
C9 0.020(3) 0.039(3) 0.093(5) 0.000 -0.005(3) 0.000
C10 0.090(5) 0.048(4) 0.034(3) 0.000 -0.029(3) 0.000
C17 0.0254(18) 0.0189(18) 0.0204(16) -0.0019(13) -0.0001(14) -0.0038(14)
C18 0.0274(18) 0.0176(17) 0.0228(17) -0.0023(14) 0.0004(14) -0.0004(15)
C19 0.0248(19) 0.0182(18) 0.0329(19) -0.0031(14) 0.0037(15) 0.0000(14)
C20 0.030(2) 0.0234(19) 0.0330(19) 0.0001(15) 0.0042(15) -0.0078(15)
C21 0.0193(18) 0.027(2) 0.0351(19) -0.0015(15) 0.0054(14) -0.0038(15)
C22 0.0199(18) 0.0199(18) 0.0224(16) 0.0007(13) 0.0025(13) -0.0003(13)
C23 0.0213(17) 0.0180(17) 0.0246(17) -0.0060(14) 0.0014(14) -0.0015(14)
C24 0.0230(17) 0.0179(17) 0.0233(17) -0.0049(14) -0.0022(14) 0.0024(13)
C25 0.0211(17) 0.0196(17) 0.0253(17) -0.0073(13) 0.0007(13) -0.0019(14)
C26 0.0201(18) 0.0240(19) 0.042(2) -0.0042(16) -0.0005(15) 0.0034(15)
C27 0.027(2) 0.0191(19) 0.041(2) 0.0003(15) -0.0049(16) 0.0017(15)
C28 0.0238(19) 0.0210(18) 0.0318(19) 0.0003(15) 0.0010(15) -0.0031(15)
C41 0.045(2) 0.023(2) 0.064(3) -0.0128(19) -0.001(2) -0.0070(17)
C42 0.026(2) 0.056(3) 0.121(4) 0.041(3) -0.011(2) 0.002(2)
C45 0.0217(17) 0.0223(18) 0.0238(17) -0.0014(14) 0.0031(14) 0.0011(14)
C46 0.0214(17) 0.030(2) 0.0311(18) -0.0022(15) 0.0024(15) 0.0015(15)
C47 0.0258(19) 0.0245(19) 0.0360(19) 0.0028(15) 0.0079(15) 0.0036(15)
C48 0.0254(19) 0.031(2) 0.0326(19) -0.0063(16) 0.0050(15) 0.0018(15)
C49 0.0233(19) 0.027(2) 0.0307(19) -0.0019(15) 0.0067(14) 0.0010(15)
C50 0.0219(18) 0.034(2) 0.038(2) -0.0009(16) 0.0050(15) 0.0006(16)
C51 0.030(2) 0.025(2) 0.041(2) 0.0004(16) 0.0085(16) -0.0045(15)
C52 0.0256(19) 0.040(2) 0.035(2) 0.0019(17) 0.0069(15) 0.0029(16)
N61 0.077(5) 0.100(5) 0.080(5) 0.000 0.013(4) 0.000
C62 0.071(5) 0.077(5) 0.040(4) 0.000 0.006(4) 0.000
C63 0.082(6) 0.137(8) 0.057(5) 0.000 -0.017(4) 0.000

_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
Rh1 C1 1.817(5) . ?
Rh1 P1 2.2554(8) 8_565 ?
Rh1 P1 2.2555(8) . ?
Rh1 Cl1 2.3840(12) . ?
P1 O2 1.621(2) . ?
P1 O3 1.626(2) . ?
P1 C2 1.830(3) . ?
O1 C1 1.155(5) . ?
O2 C17 1.415(4) . ?
O3 C24 1.405(4) . ?
O4 C3 1.382(3) . ?
O4 C3 1.382(3) 8_565 ?
O7 C20 1.373(4) . ?
O7 C41 1.431(4) . ?
O8 C27 1.371(4) . ?
O8 C42 1.423(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.402(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.392(5) . ?
C4 C8 1.522(4) . ?
C5 C6 1.382(5) . ?
C6 C7 1.376(4) . ?
C8 C4 1.522(4) 8_565 ?
C8 C9 1.534(7) . ?
C8 C10 1.544(7) . ?
C17 C18 1.384(4) . ?
C17 C22 1.411(4) . ?
C18 C19 1.394(4) . ?
C18 C23 1.509(4) . ?
C19 C20 1.380(4) . ?
C20 C21 1.385(4) . ?
C21 C22 1.389(4) . ?
C22 C45 1.532(4) . ?
C23 C28 1.384(4) . ?
C23 C24 1.389(4) . ?
C24 C25 1.407(4) . ?
C25 C26 1.397(4) . ?
C25 C49 1.540(4) . ?
C26 C27 1.384(5) . ?
C27 C28 1.388(4) . ?
C45 C46 1.535(4) . ?
C45 C48 1.539(4) . ?
C45 C47 1.540(4) . ?
C49 C51 1.538(5) . ?
C49 C52 1.538(5) . ?
C49 C50 1.540(4) . ?
N61 C62 1.128(9) . ?
C62 C63 1.466(10) . ?
C5 H5 0.9292 . no
C6 H6 0.9294 . no
C7 H7 0.9293 . no
C9 H9B 0.9583 . no
C9 H9C 0.9599 . no
C9 H9A 0.9599 . no
C10 H10B 0.9603 . no
C10 H10C 0.9593 . no
C10 H10A 0.9603 . no
C19 H19 0.9302 . no
C21 H21 0.9296 . no
C26 H26 0.9297 . no
C28 H28 0.9299 . no
C41 H41A 0.9595 . no
C41 H41B 0.9596 . no
C41 H41C 0.9612 . no
C42 H42B 0.9604 . no
C42 H42C 0.9584 . no
C42 H42A 0.9611 . no
C46 H46B 0.9590 . no
C46 H46C 0.9602 . no
C46 H46A 0.9594 . no
C47 H47B 0.9596 . no
C47 H47C 0.9602 . no
C47 H47A 0.9590 . no
C48 H48A 0.9598 . no
C48 H48B 0.9595 . no
C48 H48C 0.9590 . no
C50 H50A 0.9596 . no
C50 H50B 0.9605 . no
C50 H50C 0.9596 . no
C51 H51B 0.9595 . no
C51 H51C 0.9590 . no
C51 H51A 0.9594 . no
C52 H52B 0.9598 . no
C52 H52C 0.9599 . no
C52 H52A 0.9605 . no
C63 H63A 0.9600 . no
C63 H63B 0.9593 . no
C63 H63C 0.9591 . no

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 Rh1 P1 93.95(4) . 8_565 ?
C1 Rh1 P1 93.95(4) . . ?
P1 Rh1 P1 149.55(4) 8_565 . ?
C1 Rh1 Cl1 172.85(14) . . ?
P1 Rh1 Cl1 87.88(2) 8_565 . ?
P1 Rh1 Cl1 87.89(2) . . ?
O2 P1 O3 103.71(11) . . ?
O2 P1 C2 107.26(12) . . ?
O3 P1 C2 96.24(12) . . ?
O2 P1 Rh1 113.26(8) . . ?
O3 P1 Rh1 125.73(8) . . ?
C2 P1 Rh1 108.34(10) . . ?
C17 O2 P1 120.58(18) . . ?
C24 O3 P1 126.06(18) . . ?
C3 O4 C3 119.5(3) . 8_565 ?
C20 O7 C41 116.7(3) . . ?
C27 O8 C42 117.6(3) . . ?
O1 C1 Rh1 179.1(4) . . ?
C3 C2 C7 116.9(3) . . ?
C3 C2 P1 122.5(2) . . ?
C7 C2 P1 120.5(2) . . ?
O4 C3 C4 120.3(3) . . ?
O4 C3 C2 115.9(3) . . ?
C4 C3 C2 123.8(3) . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C8 121.1(3) . . ?
C5 C4 C8 122.4(3) . . ?
C6 C5 C4 121.8(3) . . ?
C7 C6 C5 120.2(3) . . ?
C6 C7 C2 120.7(3) . . ?
C4 C8 C4 110.8(4) 8_565 . ?
C4 C8 C9 108.7(3) 8_565 . ?
C4 C8 C9 108.7(3) . . ?
C4 C8 C10 109.6(3) 8_565 . ?
C4 C8 C10 109.6(3) . . ?
C9 C8 C10 109.5(4) . . ?
C18 C17 C22 122.6(3) . . ?
C18 C17 O2 118.6(3) . . ?
C22 C17 O2 118.7(3) . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 C23 122.9(3) . . ?
C19 C18 C23 117.8(3) . . ?
C20 C19 C18 119.4(3) . . ?
O7 C20 C19 124.3(3) . . ?
O7 C20 C21 116.0(3) . . ?
C19 C20 C21 119.7(3) . . ?
C20 C21 C22 123.2(3) . . ?
C21 C22 C17 115.1(3) . . ?
C21 C22 C45 121.0(3) . . ?
C17 C22 C45 123.9(3) . . ?
C28 C23 C24 119.0(3) . . ?
C28 C23 C18 117.3(3) . . ?
C24 C23 C18 123.6(3) . . ?
C23 C24 O3 117.7(3) . . ?
C23 C24 C25 122.7(3) . . ?
O3 C24 C25 119.1(3) . . ?
C26 C25 C24 115.7(3) . . ?
C26 C25 C49 121.3(3) . . ?
C24 C25 C49 123.0(3) . . ?
C27 C26 C25 122.9(3) . . ?
O8 C27 C26 125.1(3) . . ?
O8 C27 C28 115.6(3) . . ?
C26 C27 C28 119.2(3) . . ?
C23 C28 C27 120.4(3) . . ?
C22 C45 C46 111.9(3) . . ?
C22 C45 C48 109.1(3) . . ?
C46 C45 C48 107.1(2) . . ?
C22 C45 C47 112.0(2) . . ?
C46 C45 C47 106.9(3) . . ?
C48 C45 C47 109.7(3) . . ?
C51 C49 C52 110.7(3) . . ?
C51 C49 C50 107.2(3) . . ?
C52 C49 C50 107.0(3) . . ?
C51 C49 C25 108.6(2) . . ?
C52 C49 C25 111.6(3) . . ?
C50 C49 C25 111.6(3) . . ?
N61 C62 C63 178.8(8) . . ?
C4 C5 H5 119.10 . . no
C6 C5 H5 119.09 . . no
C5 C6 H6 119.86 . . no
C7 C6 H6 119.92 . . no
C2 C7 H7 119.64 . . no
C6 C7 H7 119.66 . . no
C8 C9 H9A 109.34 . . no
C8 C9 H9B 109.56 . . no
C8 C9 H9C 109.34 . . no
H9A C9 H9B 109.57 . . no
H9A C9 H9C 109.46 . . no
H9B C9 H9C 109.57 . . no
C8 C10 H10A 109.42 . . no
C8 C10 H10B 109.42 . . no
C8 C10 H10C 109.64 . . no
H10A C10 H10B 109.39 . . no
H10A C10 H10C 109.48 . . no
H10B C10 H10C 109.48 . . no
C18 C19 H19 120.36 . . no
C20 C19 H19 120.27 . . no
C20 C21 H21 118.39 . . no
C22 C21 H21 118.43 . . no
C25 C26 H26 118.57 . . no
C27 C26 H26 118.54 . . no
C23 C28 H28 119.77 . . no
C27 C28 H28 119.85 . . no
O7 C41 H41A 109.50 . . no
O7 C41 H41B 109.46 . . no
O7 C41 H41C 109.47 . . no
H41A C41 H41B 109.57 . . no
H41A C41 H41C 109.42 . . no
H41B C41 H41C 109.40 . . no
O8 C42 H42A 109.44 . . no
O8 C42 H42B 109.41 . . no
O8 C42 H42C 109.51 . . no
H42A C42 H42B 109.40 . . no
H42A C42 H42C 109.50 . . no
H42B C42 H42C 109.57 . . no
C45 C46 H46A 109.44 . . no
C45 C46 H46B 109.49 . . no
C45 C46 H46C 109.45 . . no
H46A C46 H46B 109.45 . . no
H46A C46 H46C 109.47 . . no
H46B C46 H46C 109.52 . . no
C45 C47 H47A 109.40 . . no
C45 C47 H47B 109.48 . . no
C45 C47 H47C 109.44 . . no
H47A C47 H47B 109.53 . . no
H47A C47 H47C 109.50 . . no
H47B C47 H47C 109.47 . . no
C45 C48 H48A 109.45 . . no
C45 C48 H48B 109.43 . . no
C45 C48 H48C 109.47 . . no
H48A C48 H48B 109.50 . . no
H48A C48 H48C 109.43 . . no
H48B C48 H48C 109.55 . . no
C49 C50 H50A 109.51 . . no
C49 C50 H50B 109.43 . . no
C49 C50 H50C 109.48 . . no
H50A C50 H50B 109.46 . . no
H50A C50 H50C 109.51 . . no
H50B C50 H50C 109.44 . . no
C49 C51 H51A 109.50 . . no
C49 C51 H51B 109.51 . . no
C49 C51 H51C 109.49 . . no
H51A C51 H51B 109.49 . . no
H51A C51 H51C 109.38 . . no
H51B C51 H51C 109.47 . . no
C49 C52 H52A 109.44 . . no
C49 C52 H52B 109.52 . . no
C49 C52 H52C 109.58 . . no
H52A C52 H52B 109.48 . . no
H52A C52 H52C 109.40 . . no
H52B C52 H52C 109.41 . . no
C62 C63 H63A 109.42 . . no
C62 C63 H63B 109.45 . . no
C62 C63 H63C 109.42 . . no
H63A C63 H63B 109.40 . . no
H63A C63 H63C 109.50 . . no

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.076
#======END