# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_201610168b
_database_code_depnum_ccdc_archive 'CCDC 1514293'
_audit_update_record             
;
2018-08-16 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_audit_creation_date             2018-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H60 P6 Pd4 S3'
_chemical_formula_sum            'C72 H60 P6 Pd4 S3'
_chemical_formula_weight         1632.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H42N1O3S1P2Pd1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.9703(4)
_cell_length_b                   15.48579(16)
_cell_length_c                   29.9766(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.7902(11)
_cell_angle_gamma                90
_cell_volume                     15271.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5280
_cell_measurement_theta_min      3.5470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            72563
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -75.00  -49.80   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9984  126.0000  143.0000 63

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.00  -60.80   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9984  144.0000  -48.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   28.20   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       23.6546 -126.0000   66.0000 63

#__ type_ start__ end____ width___ exp.time_
  4 omega   15.00   94.20   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       23.6546 -144.0000 -101.0000 198

#__ type_ start__ end____ width___ exp.time_
  5 omega -104.00  -74.80   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9984  178.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega   60.00   94.00   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       23.6546   57.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   92.20   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       23.6546   57.0000 -180.0000 138

#__ type_ start__ end____ width___ exp.time_
  8 omega  -46.00   48.00   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       23.6546  -57.0000   30.0000 235

#__ type_ start__ end____ width___ exp.time_
  9 omega    2.00   28.00   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       23.6546   57.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   65.20   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       23.6546  178.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
 11 omega   55.80  105.00   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       23.6546  178.0000 -120.0000 123

#__ type_ start__ end____ width___ exp.time_
 12 omega   -9.00   98.20   0.4000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       23.6546   37.0000  -30.0000 268
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0203541000
_diffrn_orient_matrix_UB_12      -0.0010147000
_diffrn_orient_matrix_UB_13      0.0062960000
_diffrn_orient_matrix_UB_21      -0.0070092000
_diffrn_orient_matrix_UB_22      -0.0041750000
_diffrn_orient_matrix_UB_23      -0.0227840000
_diffrn_orient_matrix_UB_31      0.0011026000
_diffrn_orient_matrix_UB_32      -0.0455940000
_diffrn_orient_matrix_UB_33      0.0019484000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12445
_reflns_number_total             15589
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         15589
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0500P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C56, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C57) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
Uanis(C56) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.59162(2) 0.76345(2) 0.46469(2) 0.02996(7) Uani 1 1 d . . . . .
Pd2 Pd 0.62055(2) 0.65283(2) 0.52660(2) 0.03156(7) Uani 1 1 d . . . . .
Pd3 Pd 0.62248(2) 0.92084(2) 0.47500(2) 0.03283(7) Uani 1 1 d . . . . .
Pd4 Pd 0.59909(2) 0.70664(2) 0.38130(2) 0.03265(7) Uani 1 1 d . . . . .
S1 S 0.64577(3) 0.89128(6) 0.55095(3) 0.0449(2) Uani 1 1 d . . . . .
S2 S 0.60940(3) 0.84813(6) 0.35005(3) 0.0418(2) Uani 1 1 d . . . . .
S3 S 0.62621(3) 0.53825(5) 0.47289(3) 0.0440(2) Uani 1 1 d . . . . .
P1 P 0.60558(3) 0.79450(5) 0.53823(3) 0.0333(2) Uani 1 1 d . . . . .
P2 P 0.58879(3) 0.86952(5) 0.41115(3) 0.0326(2) Uani 1 1 d . . . . .
P3 P 0.58763(3) 0.62303(5) 0.44164(3) 0.03051(19) Uani 1 1 d . . . . .
P4 P 0.65742(3) 0.61005(5) 0.59006(3) 0.0359(2) Uani 1 1 d . . . . .
P5 P 0.65618(3) 1.04805(5) 0.46373(3) 0.0352(2) Uani 1 1 d . . . . .
P6 P 0.61320(3) 0.61021(6) 0.32634(3) 0.0405(2) Uani 1 1 d . . . . .
C1 C 0.56186(13) 0.8137(2) 0.57070(12) 0.0442(9) Uani 1 1 d . . . . .
C2 C 0.56662(16) 0.8448(3) 0.61417(15) 0.0642(12) Uani 1 1 d . . . . .
H2 H 0.5924 0.8594 0.6264 0.077 Uiso 1 1 calc R . . . .
C3 C 0.5331(2) 0.8541(3) 0.63950(19) 0.0881(18) Uani 1 1 d . . . . .
H3 H 0.5366 0.8733 0.6689 0.106 Uiso 1 1 calc R . . . .
C4 C 0.4948(2) 0.8352(4) 0.6214(2) 0.0928(19) Uani 1 1 d . . . . .
H4 H 0.4723 0.8424 0.6382 0.111 Uiso 1 1 calc R . . . .
C5 C 0.48995(17) 0.8059(4) 0.5787(2) 0.0873(17) Uani 1 1 d . . . . .
H5 H 0.4640 0.7939 0.5661 0.105 Uiso 1 1 calc R . . . .
C6 C 0.52347(14) 0.7936(3) 0.55358(17) 0.0638(12) Uani 1 1 d . . . . .
H6 H 0.5198 0.7714 0.5248 0.077 Uiso 1 1 calc R . . . .
C7 C 0.53542(11) 0.8999(2) 0.40381(11) 0.0361(8) Uani 1 1 d . . . . .
C8 C 0.51853(13) 0.9485(3) 0.43658(14) 0.0549(11) Uani 1 1 d . . . . .
H8 H 0.5350 0.9678 0.4609 0.066 Uiso 1 1 calc R . . . .
C9 C 0.47799(15) 0.9688(3) 0.43383(17) 0.0678(13) Uani 1 1 d . . . . .
H9 H 0.4675 1.0024 0.4561 0.081 Uiso 1 1 calc R . . . .
C10 C 0.45323(15) 0.9410(3) 0.39969(17) 0.0665(13) Uani 1 1 d . . . . .
H10 H 0.4257 0.9548 0.3983 0.080 Uiso 1 1 calc R . . . .
C11 C 0.46866(15) 0.8922(4) 0.36678(18) 0.0796(15) Uani 1 1 d . . . . .
H11 H 0.4516 0.8731 0.3429 0.096 Uiso 1 1 calc R . . . .
C12 C 0.50953(14) 0.8712(3) 0.36890(15) 0.0642(12) Uani 1 1 d . . . . .
H12 H 0.5197 0.8374 0.3466 0.077 Uiso 1 1 calc R . . . .
C13 C 0.53654(11) 0.5771(2) 0.43888(11) 0.0358(8) Uani 1 1 d . . . . .
C14 C 0.50462(12) 0.6297(2) 0.42406(12) 0.0450(9) Uani 1 1 d . . . . .
H14 H 0.5095 0.6872 0.4173 0.054 Uiso 1 1 calc R . . . .
C15 C 0.46557(13) 0.5978(3) 0.41916(14) 0.0615(12) Uani 1 1 d . . . . .
H15 H 0.4444 0.6337 0.4088 0.074 Uiso 1 1 calc R . . . .
C16 C 0.45778(15) 0.5135(3) 0.42939(15) 0.0682(13) Uani 1 1 d . . . . .
H16 H 0.4313 0.4923 0.4267 0.082 Uiso 1 1 calc R . . . .
C17 C 0.48900(16) 0.4610(3) 0.44350(16) 0.0686(13) Uani 1 1 d . . . . .
H17 H 0.4838 0.4035 0.4499 0.082 Uiso 1 1 calc R . . . .
C18 C 0.52880(13) 0.4922(2) 0.44848(14) 0.0523(10) Uani 1 1 d . . . . .
H18 H 0.5499 0.4557 0.4582 0.063 Uiso 1 1 calc R . . . .
C19 C 0.66077(11) 0.4933(2) 0.59921(12) 0.0412(9) Uani 1 1 d . . . . .
C20 C 0.67720(14) 0.4440(2) 0.56624(14) 0.0558(11) Uani 1 1 d . . . . .
H20 H 0.6869 0.4708 0.5413 0.067 Uiso 1 1 calc R . . . .
C21 C 0.67918(16) 0.3554(3) 0.57030(18) 0.0706(14) Uani 1 1 d . . . . .
H21 H 0.6907 0.3229 0.5483 0.085 Uiso 1 1 calc R . . . .
C22 C 0.66441(18) 0.3150(3) 0.6064(2) 0.0809(17) Uani 1 1 d . . . . .
H22 H 0.6659 0.2552 0.6089 0.097 Uiso 1 1 calc R . . . .
C23 C 0.64757(18) 0.3619(3) 0.63850(19) 0.0838(16) Uani 1 1 d . . . . .
H23 H 0.6371 0.3338 0.6626 0.101 Uiso 1 1 calc R . . . .
C24 C 0.64568(15) 0.4517(3) 0.63588(15) 0.0622(12) Uani 1 1 d . . . . .
H24 H 0.6345 0.4834 0.6583 0.075 Uiso 1 1 calc R . . . .
C25 C 0.64077(13) 0.6505(2) 0.64304(13) 0.0482(10) Uani 1 1 d . . . . .
C26 C 0.59938(15) 0.6496(3) 0.64956(15) 0.0632(12) Uani 1 1 d . . . . .
H26 H 0.5811 0.6325 0.6262 0.076 Uiso 1 1 calc R . . . .
C27 C 0.58487(19) 0.6734(4) 0.68992(18) 0.0819(15) Uani 1 1 d . . . . .
H27 H 0.5571 0.6712 0.6937 0.098 Uiso 1 1 calc R . . . .
C28 C 0.6102(3) 0.6994(5) 0.7230(2) 0.115(2) Uani 1 1 d . . . . .
H28 H 0.6000 0.7187 0.7495 0.138 Uiso 1 1 calc R . . . .
C29 C 0.6512(3) 0.6983(6) 0.7189(3) 0.143(3) Uani 1 1 d . U . . .
H29 H 0.6691 0.7121 0.7431 0.171 Uiso 1 1 calc R . . . .
C30 C 0.6662(2) 0.6760(4) 0.67724(19) 0.107(2) Uani 1 1 d . U . . .
H30 H 0.6939 0.6790 0.6736 0.129 Uiso 1 1 calc R . . . .
C31 C 0.71080(11) 0.6418(2) 0.58873(13) 0.0422(9) Uani 1 1 d . . . . .
C32 C 0.74137(13) 0.6005(3) 0.61456(15) 0.0572(11) Uani 1 1 d . . . . .
H32 H 0.7352 0.5556 0.6335 0.069 Uiso 1 1 calc R . . . .
C33 C 0.78112(14) 0.6268(3) 0.61177(17) 0.0663(13) Uani 1 1 d . . . . .
H33 H 0.8017 0.5995 0.6292 0.080 Uiso 1 1 calc R . . . .
C34 C 0.79083(13) 0.6930(3) 0.58353(17) 0.0638(13) Uani 1 1 d . . . . .
H34 H 0.8178 0.7099 0.5820 0.077 Uiso 1 1 calc R . . . .
C35 C 0.76098(14) 0.7333(3) 0.55804(17) 0.0632(12) Uani 1 1 d . . . . .
H35 H 0.7675 0.7780 0.5391 0.076 Uiso 1 1 calc R . . . .
C36 C 0.72069(12) 0.7079(2) 0.56022(14) 0.0486(10) Uani 1 1 d . . . . .
H36 H 0.7004 0.7353 0.5425 0.058 Uiso 1 1 calc R . . . .
C37 C 0.70347(11) 1.0587(2) 0.49860(12) 0.0410(9) Uani 1 1 d . . . . .
C38 C 0.72850(12) 0.9878(2) 0.50531(13) 0.0472(9) Uani 1 1 d . . . . .
H38 H 0.7211 0.9355 0.4918 0.057 Uiso 1 1 calc R . . . .
C39 C 0.76416(13) 0.9930(3) 0.53150(15) 0.0592(11) Uani 1 1 d . . . . .
H39 H 0.7806 0.9444 0.5355 0.071 Uiso 1 1 calc R . . . .
C40 C 0.77588(15) 1.0694(3) 0.55188(17) 0.0739(14) Uani 1 1 d . . . . .
H40 H 0.8001 1.0728 0.5695 0.089 Uiso 1 1 calc R . . . .
C41 C 0.75123(18) 1.1408(3) 0.5459(2) 0.096(2) Uani 1 1 d . . . . .
H41 H 0.7586 1.1925 0.5600 0.115 Uiso 1 1 calc R . . . .
C42 C 0.71572(15) 1.1362(3) 0.51926(18) 0.0758(16) Uani 1 1 d . . . . .
H42 H 0.6997 1.1853 0.5149 0.091 Uiso 1 1 calc R . . . .
C43 C 0.62808(11) 1.1451(2) 0.47715(12) 0.0385(8) Uani 1 1 d . . . . .
C44 C 0.60169(15) 1.1415(2) 0.51068(15) 0.0622(12) Uani 1 1 d . . . . .
H44 H 0.5971 1.0892 0.5247 0.075 Uiso 1 1 calc R . . . .
C45 C 0.58162(18) 1.2163(3) 0.52399(17) 0.0840(17) Uani 1 1 d . . . . .
H45 H 0.5640 1.2139 0.5469 0.101 Uiso 1 1 calc R . . . .
C46 C 0.58830(17) 1.2925(3) 0.50285(16) 0.0698(14) Uani 1 1 d . . . . .
H46 H 0.5752 1.3422 0.5117 0.084 Uiso 1 1 calc R . . . .
C47 C 0.61363(15) 1.2970(2) 0.46930(14) 0.0574(11) Uani 1 1 d . . . . .
H47 H 0.6176 1.3493 0.4550 0.069 Uiso 1 1 calc R . . . .
C48 C 0.63345(13) 1.2242(2) 0.45644(13) 0.0488(10) Uani 1 1 d . . . . .
H48 H 0.6509 1.2278 0.4333 0.059 Uiso 1 1 calc R . . . .
C49 C 0.67077(12) 1.0734(2) 0.40766(13) 0.0434(9) Uani 1 1 d . . . . .
C50 C 0.70959(15) 1.1011(3) 0.39886(16) 0.0620(12) Uani 1 1 d . . . . .
H50 H 0.7299 1.1037 0.4219 0.074 Uiso 1 1 calc R . . . .
C51 C 0.71832(19) 1.1251(4) 0.3554(2) 0.0869(17) Uani 1 1 d . . . . .
H51 H 0.7443 1.1442 0.3499 0.104 Uiso 1 1 calc R . . . .
C52 C 0.6891(2) 1.1207(4) 0.3215(2) 0.095(2) Uani 1 1 d . . . . .
H52 H 0.6952 1.1366 0.2928 0.113 Uiso 1 1 calc R . . . .
C53 C 0.6504(2) 1.0926(3) 0.32911(17) 0.0845(17) Uani 1 1 d . . . . .
H53 H 0.6306 1.0897 0.3056 0.101 Uiso 1 1 calc R . . . .
C54 C 0.64106(15) 1.0685(2) 0.37268(14) 0.0574(11) Uani 1 1 d . . . . .
H54 H 0.6151 1.0495 0.3779 0.069 Uiso 1 1 calc R . . . .
C55 C 0.66551(15) 0.6182(3) 0.31147(17) 0.0620(12) Uani 1 1 d . . . . .
C56 C 0.69479(17) 0.6351(4) 0.3448(2) 0.0900(17) Uani 1 1 d . U . . .
H56 H 0.6874 0.6435 0.3739 0.108 Uiso 1 1 calc R . . . .
C57 C 0.7355(2) 0.6398(5) 0.3357(3) 0.125(2) Uani 1 1 d . U . . .
H57 H 0.7554 0.6501 0.3585 0.149 Uiso 1 1 calc R . . . .
C58 C 0.7455(3) 0.6294(7) 0.2936(3) 0.161(4) Uani 1 1 d . . . . .
H58 H 0.7725 0.6369 0.2872 0.194 Uiso 1 1 calc R . . . .
C59 C 0.7179(3) 0.6085(7) 0.2598(3) 0.160(4) Uani 1 1 d . . . . .
H59 H 0.7262 0.5978 0.2312 0.192 Uiso 1 1 calc R . . . .
C60 C 0.6775(2) 0.6032(5) 0.2683(2) 0.118(2) Uani 1 1 d . . . . .
H60 H 0.6582 0.5898 0.2453 0.141 Uiso 1 1 calc R . . . .
C61 C 0.58252(14) 0.6237(3) 0.27353(13) 0.0537(11) Uani 1 1 d . . . . .
C62 C 0.5673(2) 0.7030(3) 0.26245(17) 0.0928(19) Uani 1 1 d . U . . .
H62 H 0.5735 0.7498 0.2811 0.111 Uiso 1 1 calc R . . . .
C63 C 0.5427(3) 0.7147(4) 0.2237(2) 0.117(2) Uani 1 1 d . U . . .
H63 H 0.5323 0.7694 0.2171 0.141 Uiso 1 1 calc R . . . .
C64 C 0.5336(2) 0.6501(4) 0.19574(18) 0.109(2) Uani 1 1 d . . . . .
H64 H 0.5174 0.6593 0.1696 0.131 Uiso 1 1 calc R . . . .
C65 C 0.54828(19) 0.5703(4) 0.20607(17) 0.0930(19) Uani 1 1 d . . . . .
H65 H 0.5419 0.5242 0.1870 0.112 Uiso 1 1 calc R . . . .
C66 C 0.57255(16) 0.5573(3) 0.24442(14) 0.0711(14) Uani 1 1 d . . . . .
H66 H 0.5825 0.5022 0.2509 0.085 Uiso 1 1 calc R . . . .
C67 C 0.60741(13) 0.4947(2) 0.33755(12) 0.0455(9) Uani 1 1 d . . . . .
C68 C 0.63974(16) 0.4373(3) 0.33818(15) 0.0654(13) Uani 1 1 d . . . . .
H68 H 0.6658 0.4566 0.3332 0.079 Uiso 1 1 calc R . . . .
C69 C 0.6326(2) 0.3494(3) 0.34649(18) 0.0878(18) Uani 1 1 d . . . . .
H69 H 0.6543 0.3109 0.3478 0.105 Uiso 1 1 calc R . . . .
C70 C 0.5944(2) 0.3197(3) 0.35261(17) 0.0824(17) Uani 1 1 d . . . . .
H70 H 0.5899 0.2610 0.3566 0.099 Uiso 1 1 calc R . . . .
C71 C 0.56268(19) 0.3769(3) 0.35279(17) 0.0797(16) Uani 1 1 d . . . . .
H71 H 0.5367 0.3574 0.3577 0.096 Uiso 1 1 calc R . . . .
C72 C 0.56957(16) 0.4636(3) 0.34569(15) 0.0659(13) Uani 1 1 d . . . . .
H72 H 0.5480 0.5020 0.3464 0.079 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 0.03712(15) 0.02278(12) 0.02938(15) -0.00111(9) -0.00237(11) -0.00102(10)
Pd2 0.03359(15) 0.02619(13) 0.03418(15) 0.00213(10) -0.00312(11) 0.00093(10)
Pd3 0.03715(16) 0.02314(12) 0.03753(16) -0.00222(10) -0.00265(11) -0.00249(10)
Pd4 0.03748(16) 0.03042(13) 0.03000(15) -0.00265(10) 0.00178(11) -0.00135(11)
S1 0.0556(6) 0.0367(5) 0.0408(6) -0.0016(4) -0.0083(4) -0.0109(4)
S2 0.0515(6) 0.0372(5) 0.0370(5) 0.0021(4) 0.0062(4) -0.0022(4)
S3 0.0477(6) 0.0302(4) 0.0525(6) -0.0055(4) -0.0099(4) 0.0103(4)
P1 0.0424(5) 0.0272(4) 0.0299(5) -0.0019(3) -0.0013(4) -0.0004(4)
P2 0.0386(5) 0.0250(4) 0.0335(5) 0.0007(3) -0.0024(4) -0.0003(4)
P3 0.0336(5) 0.0246(4) 0.0328(5) -0.0028(3) -0.0010(4) -0.0009(3)
P4 0.0379(5) 0.0328(4) 0.0360(5) 0.0010(4) -0.0047(4) 0.0006(4)
P5 0.0384(5) 0.0234(4) 0.0433(6) -0.0007(4) -0.0003(4) -0.0008(4)
P6 0.0527(6) 0.0352(5) 0.0341(5) -0.0046(4) 0.0068(4) 0.0016(4)
C1 0.059(3) 0.0314(18) 0.043(2) -0.0029(15) 0.0083(18) -0.0004(17)
C2 0.077(3) 0.059(3) 0.058(3) -0.007(2) 0.013(2) 0.006(2)
C3 0.124(5) 0.080(4) 0.065(4) -0.012(3) 0.046(4) 0.008(4)
C4 0.093(5) 0.081(4) 0.112(5) -0.015(3) 0.061(4) -0.011(3)
C5 0.063(4) 0.087(4) 0.115(5) -0.025(3) 0.034(3) -0.018(3)
C6 0.057(3) 0.057(3) 0.079(3) -0.018(2) 0.015(2) -0.015(2)
C7 0.040(2) 0.0303(17) 0.038(2) 0.0052(14) -0.0003(16) 0.0019(15)
C8 0.053(3) 0.057(2) 0.055(3) -0.008(2) 0.004(2) 0.007(2)
C9 0.057(3) 0.075(3) 0.073(3) -0.009(3) 0.017(3) 0.016(2)
C10 0.048(3) 0.080(3) 0.071(3) 0.012(3) 0.005(2) 0.013(2)
C11 0.051(3) 0.111(4) 0.074(4) -0.007(3) -0.021(3) 0.011(3)
C12 0.049(3) 0.085(3) 0.057(3) -0.018(2) -0.011(2) 0.016(2)
C13 0.042(2) 0.0368(18) 0.0286(19) -0.0056(14) -0.0011(15) -0.0043(15)
C14 0.041(2) 0.050(2) 0.044(2) -0.0001(17) -0.0011(17) -0.0016(17)
C15 0.040(3) 0.090(3) 0.054(3) -0.011(2) -0.001(2) 0.003(2)
C16 0.048(3) 0.092(4) 0.065(3) -0.018(3) 0.006(2) -0.025(3)
C17 0.077(4) 0.059(3) 0.070(3) -0.007(2) 0.012(3) -0.035(3)
C18 0.056(3) 0.039(2) 0.062(3) 0.0012(18) 0.001(2) -0.0087(18)
C19 0.045(2) 0.0369(18) 0.040(2) 0.0044(15) -0.0108(17) -0.0009(16)
C20 0.070(3) 0.042(2) 0.055(3) -0.0026(18) -0.002(2) 0.004(2)
C21 0.087(4) 0.040(2) 0.084(4) -0.008(2) -0.004(3) 0.008(2)
C22 0.101(4) 0.033(2) 0.105(5) 0.005(3) -0.018(4) -0.001(3)
C23 0.113(5) 0.053(3) 0.085(4) 0.028(3) 0.010(3) -0.003(3)
C24 0.080(3) 0.049(2) 0.059(3) 0.012(2) 0.007(2) 0.001(2)
C25 0.060(3) 0.049(2) 0.036(2) -0.0013(16) -0.0016(19) 0.0039(19)
C26 0.066(3) 0.078(3) 0.047(3) -0.001(2) 0.011(2) 0.010(2)
C27 0.094(4) 0.095(4) 0.059(4) 0.005(3) 0.021(3) 0.021(3)
C28 0.149(7) 0.135(6) 0.065(4) -0.020(4) 0.035(5) 0.030(5)
C29 0.155(7) 0.184(7) 0.089(5) -0.055(5) 0.006(5) -0.013(6)
C30 0.094(4) 0.159(5) 0.069(4) -0.057(4) 0.010(3) -0.021(4)
C31 0.034(2) 0.0399(19) 0.051(2) -0.0069(16) -0.0057(17) 0.0019(16)
C32 0.051(3) 0.046(2) 0.072(3) 0.000(2) -0.017(2) 0.0025(19)
C33 0.043(3) 0.060(3) 0.093(4) -0.012(2) -0.022(2) 0.010(2)
C34 0.038(2) 0.059(3) 0.094(4) -0.026(3) 0.000(2) -0.002(2)
C35 0.052(3) 0.058(3) 0.080(3) -0.005(2) 0.007(2) -0.009(2)
C36 0.040(2) 0.045(2) 0.060(3) 0.0044(18) -0.0040(19) -0.0020(17)
C37 0.041(2) 0.0328(18) 0.049(2) -0.0015(15) 0.0009(17) -0.0039(15)
C38 0.041(2) 0.040(2) 0.060(3) -0.0038(17) 0.0009(19) -0.0030(17)
C39 0.043(2) 0.057(3) 0.077(3) 0.010(2) -0.004(2) 0.006(2)
C40 0.053(3) 0.088(4) 0.077(4) -0.013(3) -0.018(3) -0.003(3)
C41 0.084(4) 0.072(3) 0.124(5) -0.043(3) -0.044(4) 0.000(3)
C42 0.063(3) 0.046(2) 0.115(4) -0.024(2) -0.024(3) 0.004(2)
C43 0.046(2) 0.0238(16) 0.045(2) -0.0031(14) 0.0032(17) 0.0016(15)
C44 0.084(3) 0.036(2) 0.069(3) 0.0080(19) 0.025(3) 0.008(2)
C45 0.120(5) 0.057(3) 0.081(4) 0.005(2) 0.053(3) 0.031(3)
C46 0.098(4) 0.043(2) 0.069(3) -0.001(2) 0.014(3) 0.025(2)
C47 0.083(3) 0.031(2) 0.058(3) 0.0007(17) 0.006(2) 0.008(2)
C48 0.060(3) 0.0320(19) 0.056(3) 0.0002(16) 0.009(2) 0.0025(17)
C49 0.053(2) 0.0271(17) 0.051(2) 0.0041(15) 0.0106(19) 0.0047(16)
C50 0.062(3) 0.056(3) 0.070(3) 0.013(2) 0.018(2) 0.007(2)
C51 0.082(4) 0.093(4) 0.090(5) 0.025(3) 0.040(4) 0.012(3)
C52 0.135(6) 0.089(4) 0.064(4) 0.023(3) 0.041(4) 0.015(4)
C53 0.128(6) 0.073(3) 0.051(3) 0.015(2) 0.001(3) 0.006(3)
C54 0.069(3) 0.049(2) 0.054(3) 0.0027(19) -0.001(2) -0.001(2)
C55 0.063(3) 0.054(3) 0.071(3) -0.008(2) 0.020(3) -0.003(2)
C56 0.071(3) 0.102(3) 0.099(3) -0.039(3) 0.021(3) -0.006(3)
C57 0.092(4) 0.141(4) 0.141(4) -0.041(4) 0.015(3) -0.007(3)
C58 0.087(6) 0.264(11) 0.140(8) -0.050(7) 0.057(6) -0.043(6)
C59 0.107(7) 0.269(12) 0.112(7) 0.008(7) 0.067(6) 0.003(7)
C60 0.089(5) 0.195(8) 0.074(4) 0.007(4) 0.039(4) 0.013(5)
C61 0.069(3) 0.050(2) 0.041(2) -0.0081(18) -0.001(2) 0.004(2)
C62 0.145(5) 0.064(3) 0.064(3) -0.003(2) -0.032(3) 0.014(3)
C63 0.181(6) 0.097(4) 0.069(4) 0.003(3) -0.033(4) 0.037(4)
C64 0.165(7) 0.111(5) 0.047(3) -0.012(3) -0.028(4) 0.031(5)
C65 0.109(5) 0.114(5) 0.053(3) -0.026(3) -0.018(3) -0.005(4)
C66 0.100(4) 0.068(3) 0.043(3) -0.014(2) -0.011(3) 0.006(3)
C67 0.066(3) 0.0369(19) 0.034(2) -0.0065(15) 0.0052(18) 0.0028(18)
C68 0.080(4) 0.053(3) 0.062(3) 0.002(2) -0.003(3) 0.010(2)
C69 0.133(6) 0.047(3) 0.081(4) 0.003(2) -0.004(4) 0.024(3)
C70 0.132(6) 0.045(3) 0.071(4) 0.001(2) 0.011(3) -0.014(3)
C71 0.109(5) 0.057(3) 0.075(4) -0.009(2) 0.023(3) -0.023(3)
C72 0.080(4) 0.047(2) 0.073(3) -0.006(2) 0.021(3) -0.002(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
Pd1 Pd2 2.6562(3) . ?
Pd1 Pd3 2.6514(3) . ?
Pd1 Pd4 2.6767(3) . ?
Pd1 P1 2.2734(9) . ?
Pd1 P2 2.2941(8) . ?
Pd1 P3 2.2829(8) . ?
Pd2 S3 2.4114(9) . ?
Pd2 P1 2.2806(8) . ?
Pd2 P3 2.7410(9) . ?
Pd2 P4 2.2866(9) . ?
Pd3 S1 2.3983(10) . ?
Pd3 P1 2.8055(9) . ?
Pd3 P2 2.2907(9) . ?
Pd3 P5 2.2976(9) . ?
Pd4 S2 2.4157(9) . ?
Pd4 P2 2.7053(8) . ?
Pd4 P3 2.2762(9) . ?
Pd4 P6 2.2938(9) . ?
S1 P1 2.0199(12) . ?
S2 P2 2.0223(13) . ?
S3 P3 2.0154(12) . ?
P1 C1 1.817(4) . ?
P2 C7 1.821(4) . ?
P3 C13 1.825(4) . ?
P4 C19 1.831(3) . ?
P4 C25 1.825(4) . ?
P4 C31 1.831(4) . ?
P5 C37 1.826(4) . ?
P5 C43 1.824(3) . ?
P5 C49 1.821(4) . ?
P6 C55 1.814(5) . ?
P6 C61 1.833(4) . ?
P6 C67 1.832(4) . ?
C1 C2 1.388(6) . ?
C1 C6 1.370(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.357(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(5) . ?
C7 C12 1.380(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.337(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(5) . ?
C13 C18 1.373(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(5) . ?
C19 C24 1.394(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.367(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.354(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(6) . ?
C25 C30 1.340(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.316(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.367(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.415(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(5) . ?
C31 C36 1.386(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.358(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(5) . ?
C37 C42 1.398(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.375(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(5) . ?
C43 C48 1.389(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.405(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.364(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.351(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.372(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.392(6) . ?
C49 C54 1.389(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.402(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.356(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.412(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.368(7) . ?
C55 C60 1.399(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.388(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.335(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.355(11) . ?
C59 H59 0.9300 . ?
C59 C60 1.375(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.360(6) . ?
C61 C66 1.374(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.383(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.329(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.355(8) . ?
C65 H65 0.9300 . ?
C65 C66 1.371(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.388(6) . ?
C67 C72 1.374(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.406(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.365(8) . ?
C70 H70 0.9300 . ?
C70 C71 1.371(8) . ?
C71 H71 0.9300 . ?
C71 C72 1.380(6) . ?
C72 H72 0.9300 . ?

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
Pd2 Pd1 Pd4 112.929(11) . . ?
Pd3 Pd1 Pd2 113.212(11) . . ?
Pd3 Pd1 Pd4 110.651(12) . . ?
P1 Pd1 Pd2 54.45(2) . . ?
P1 Pd1 Pd3 68.96(2) . . ?
P1 Pd1 Pd4 161.77(3) . . ?
P1 Pd1 P2 121.55(3) . . ?
P1 Pd1 P3 119.93(3) . . ?
P2 Pd1 Pd2 161.22(3) . . ?
P2 Pd1 Pd3 54.61(2) . . ?
P2 Pd1 Pd4 65.42(2) . . ?
P3 Pd1 Pd2 66.92(2) . . ?
P3 Pd1 Pd3 157.66(3) . . ?
P3 Pd1 Pd4 53.93(2) . . ?
P3 Pd1 P2 118.12(3) . . ?
Pd1 Pd2 P3 50.015(18) . . ?
S3 Pd2 Pd1 92.75(2) . . ?
S3 Pd2 P3 45.50(3) . . ?
P1 Pd2 Pd1 54.19(2) . . ?
P1 Pd2 S3 146.82(3) . . ?
P1 Pd2 P3 103.15(3) . . ?
P1 Pd2 P4 105.08(3) . . ?
P4 Pd2 Pd1 156.16(2) . . ?
P4 Pd2 S3 106.38(3) . . ?
P4 Pd2 P3 151.68(3) . . ?
Pd1 Pd3 P1 49.143(18) . . ?
S1 Pd3 Pd1 91.80(2) . . ?
S1 Pd3 P1 44.84(3) . . ?
P2 Pd3 Pd1 54.73(2) . . ?
P2 Pd3 S1 146.52(3) . . ?
P2 Pd3 P1 102.45(3) . . ?
P2 Pd3 P5 112.78(3) . . ?
P5 Pd3 Pd1 163.07(3) . . ?
P5 Pd3 S1 100.11(3) . . ?
P5 Pd3 P1 144.77(3) . . ?
Pd1 Pd4 P2 50.457(19) . . ?
S2 Pd4 Pd1 95.05(2) . . ?
S2 Pd4 P2 46.09(3) . . ?
P3 Pd4 Pd1 54.16(2) . . ?
P3 Pd4 S2 149.21(3) . . ?
P3 Pd4 P2 103.68(3) . . ?
P3 Pd4 P6 104.63(3) . . ?
P6 Pd4 Pd1 156.96(3) . . ?
P6 Pd4 S2 105.76(3) . . ?
P6 Pd4 P2 151.69(3) . . ?
P1 S1 Pd3 78.32(4) . . ?
P2 S2 Pd4 74.53(4) . . ?
P3 S3 Pd2 75.93(4) . . ?
Pd1 P1 Pd2 71.36(3) . . ?
Pd1 P1 Pd3 61.89(2) . . ?
Pd2 P1 Pd3 120.86(4) . . ?
S1 P1 Pd1 115.36(5) . . ?
S1 P1 Pd2 126.63(5) . . ?
S1 P1 Pd3 56.84(3) . . ?
C1 P1 Pd1 115.93(13) . . ?
C1 P1 Pd2 115.26(12) . . ?
C1 P1 Pd3 116.62(12) . . ?
C1 P1 S1 108.14(12) . . ?
Pd1 P2 Pd4 64.13(2) . . ?
Pd3 P2 Pd1 70.66(3) . . ?
Pd3 P2 Pd4 122.36(3) . . ?
S2 P2 Pd1 121.04(5) . . ?
S2 P2 Pd3 129.80(5) . . ?
S2 P2 Pd4 59.38(3) . . ?
C7 P2 Pd1 105.31(11) . . ?
C7 P2 Pd3 114.99(12) . . ?
C7 P2 Pd4 110.04(11) . . ?
C7 P2 S2 108.23(12) . . ?
Pd1 P3 Pd2 63.06(2) . . ?
Pd4 P3 Pd1 71.91(3) . . ?
Pd4 P3 Pd2 124.49(3) . . ?
S3 P3 Pd1 117.24(5) . . ?
S3 P3 Pd2 58.58(3) . . ?
S3 P3 Pd4 127.38(5) . . ?
C13 P3 Pd1 114.78(11) . . ?
C13 P3 Pd2 114.53(11) . . ?
C13 P3 Pd4 112.75(11) . . ?
C13 P3 S3 108.64(12) . . ?
C19 P4 Pd2 115.74(11) . . ?
C25 P4 Pd2 116.78(13) . . ?
C25 P4 C19 103.12(18) . . ?
C25 P4 C31 105.76(18) . . ?
C31 P4 Pd2 111.28(13) . . ?
C31 P4 C19 102.71(17) . . ?
C37 P5 Pd3 113.34(11) . . ?
C43 P5 Pd3 114.60(12) . . ?
C43 P5 C37 103.07(16) . . ?
C49 P5 Pd3 118.68(12) . . ?
C49 P5 C37 103.96(18) . . ?
C49 P5 C43 101.26(16) . . ?
C55 P6 Pd4 111.92(15) . . ?
C55 P6 C61 105.0(2) . . ?
C55 P6 C67 102.9(2) . . ?
C61 P6 Pd4 114.80(13) . . ?
C67 P6 Pd4 118.37(12) . . ?
C67 P6 C61 102.20(18) . . ?
C2 C1 P1 121.0(3) . . ?
C6 C1 P1 120.5(3) . . ?
C6 C1 C2 118.4(4) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.9(5) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 P2 119.1(3) . . ?
C12 C7 P2 123.6(3) . . ?
C12 C7 C8 117.1(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(5) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.7(4) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P3 117.8(3) . . ?
C18 C13 P3 123.2(3) . . ?
C18 C13 C14 118.9(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.7(4) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 P4 117.4(3) . . ?
C20 C19 C24 118.9(4) . . ?
C24 C19 P4 123.6(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(5) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.3(4) . . ?
C23 C24 H24 120.4 . . ?
C26 C25 P4 118.2(3) . . ?
C30 C25 P4 123.9(4) . . ?
C30 C25 C26 117.7(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(5) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(6) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(7) . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 120.7(6) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P4 121.9(3) . . ?
C36 C31 P4 118.5(3) . . ?
C36 C31 C32 119.6(4) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.1(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.2(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 P5 119.4(3) . . ?
C38 C37 C42 117.8(4) . . ?
C42 C37 P5 122.8(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(4) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C44 C43 P5 118.9(3) . . ?
C44 C43 C48 117.9(3) . . ?
C48 C43 P5 123.1(3) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.2(5) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(4) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.7(4) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 119.3 . . ?
C47 C48 C43 121.5(4) . . ?
C47 C48 H48 119.3 . . ?
C50 C49 P5 122.9(3) . . ?
C54 C49 P5 118.0(3) . . ?
C54 C49 C50 119.0(4) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(5) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(5) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(5) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(5) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 119.8(5) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C56 C55 P6 118.0(4) . . ?
C56 C55 C60 118.7(5) . . ?
C60 C55 P6 123.2(4) . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(6) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.6 . . ?
C58 C57 C56 118.9(7) . . ?
C58 C57 H57 120.6 . . ?
C57 C58 H58 118.7 . . ?
C57 C58 C59 122.7(8) . . ?
C59 C58 H58 118.7 . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C60 119.1(8) . . ?
C60 C59 H59 120.4 . . ?
C55 C60 H60 120.1 . . ?
C59 C60 C55 119.9(7) . . ?
C59 C60 H60 120.1 . . ?
C62 C61 P6 119.2(3) . . ?
C62 C61 C66 116.9(4) . . ?
C66 C61 P6 123.9(3) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(5) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.8(6) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 H64 120.7 . . ?
C63 C64 C65 118.7(5) . . ?
C65 C64 H64 120.7 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(5) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 H66 119.2 . . ?
C65 C66 C61 121.6(5) . . ?
C65 C66 H66 119.2 . . ?
C68 C67 P6 122.6(3) . . ?
C72 C67 P6 118.8(3) . . ?
C72 C67 C68 118.5(4) . . ?
C67 C68 H68 120.5 . . ?
C67 C68 C69 119.1(5) . . ?
C69 C68 H68 120.5 . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.1(5) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 H70 120.2 . . ?
C69 C70 C71 119.6(5) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.6(5) . . ?
C72 C71 H71 120.2 . . ?
C67 C72 C71 122.0(5) . . ?
C67 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?

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
Pd1 P1 C1 C2 -171.0(3) . . . . ?
Pd1 P1 C1 C6 12.4(4) . . . . ?
Pd1 P2 C7 C8 73.7(3) . . . . ?
Pd1 P2 C7 C12 -100.6(3) . . . . ?
Pd1 P3 C13 C14 38.1(3) . . . . ?
Pd1 P3 C13 C18 -145.6(3) . . . . ?
Pd2 P1 C1 C2 108.4(3) . . . . ?
Pd2 P1 C1 C6 -68.2(3) . . . . ?
Pd2 P3 C13 C14 108.3(3) . . . . ?
Pd2 P3 C13 C18 -75.3(3) . . . . ?
Pd2 P4 C19 C20 58.2(3) . . . . ?
Pd2 P4 C19 C24 -118.0(3) . . . . ?
Pd2 P4 C25 C26 44.0(4) . . . . ?
Pd2 P4 C25 C30 -140.4(4) . . . . ?
Pd2 P4 C31 C32 -158.0(3) . . . . ?
Pd2 P4 C31 C36 20.6(3) . . . . ?
Pd3 P1 C1 C2 -101.0(3) . . . . ?
Pd3 P1 C1 C6 82.4(3) . . . . ?
Pd3 P2 C7 C8 -1.7(3) . . . . ?
Pd3 P2 C7 C12 -176.1(3) . . . . ?
Pd3 P5 C37 C38 40.5(4) . . . . ?
Pd3 P5 C37 C42 -139.3(4) . . . . ?
Pd3 P5 C43 C44 31.3(4) . . . . ?
Pd3 P5 C43 C48 -151.8(3) . . . . ?
Pd3 P5 C49 C50 -131.8(3) . . . . ?
Pd3 P5 C49 C54 51.3(3) . . . . ?
Pd4 P2 C7 C8 141.3(3) . . . . ?
Pd4 P2 C7 C12 -33.1(4) . . . . ?
Pd4 P3 C13 C14 -41.7(3) . . . . ?
Pd4 P3 C13 C18 134.6(3) . . . . ?
Pd4 P6 C55 C56 36.6(4) . . . . ?
Pd4 P6 C55 C60 -147.1(5) . . . . ?
Pd4 P6 C61 C62 27.0(5) . . . . ?
Pd4 P6 C61 C66 -150.8(4) . . . . ?
Pd4 P6 C67 C68 -117.6(3) . . . . ?
Pd4 P6 C67 C72 62.4(4) . . . . ?
S1 P1 C1 C2 -39.7(3) . . . . ?
S1 P1 C1 C6 143.7(3) . . . . ?
S2 P2 C7 C8 -155.5(3) . . . . ?
S2 P2 C7 C12 30.1(4) . . . . ?
S3 P3 C13 C14 171.5(3) . . . . ?
S3 P3 C13 C18 -12.1(3) . . . . ?
P1 C1 C2 C3 -176.1(4) . . . . ?
P1 C1 C6 C5 178.2(4) . . . . ?
P2 C7 C8 C9 -176.2(3) . . . . ?
P2 C7 C12 C11 175.8(4) . . . . ?
P3 C13 C14 C15 176.9(3) . . . . ?
P3 C13 C18 C17 -176.9(3) . . . . ?
P4 C19 C20 C21 -177.6(3) . . . . ?
P4 C19 C24 C23 176.2(4) . . . . ?
P4 C25 C26 C27 175.4(4) . . . . ?
P4 C25 C30 C29 -173.6(6) . . . . ?
P4 C31 C32 C33 179.3(3) . . . . ?
P4 C31 C36 C35 -179.5(3) . . . . ?
P5 C37 C38 C39 -179.6(3) . . . . ?
P5 C37 C42 C41 178.8(5) . . . . ?
P5 C43 C44 C45 175.7(4) . . . . ?
P5 C43 C48 C47 -175.9(3) . . . . ?
P5 C49 C50 C51 -175.7(3) . . . . ?
P5 C49 C54 C53 176.2(3) . . . . ?
P6 C55 C56 C57 178.4(5) . . . . ?
P6 C55 C60 C59 -178.4(7) . . . . ?
P6 C61 C62 C63 -177.5(6) . . . . ?
P6 C61 C66 C65 177.6(4) . . . . ?
P6 C67 C68 C69 -179.2(3) . . . . ?
P6 C67 C72 C71 177.6(4) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C3 C4 C5 C6 1.1(9) . . . . ?
C4 C5 C6 C1 -2.5(8) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C8 C7 C12 C11 1.3(7) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C10 C11 C12 C7 -0.8(8) . . . . ?
C12 C7 C8 C9 -1.5(6) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C13 C18 C17 -0.6(6) . . . . ?
C14 C15 C16 C17 -1.4(7) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C16 C17 C18 C13 -0.2(7) . . . . ?
C18 C13 C14 C15 0.3(6) . . . . ?
C19 P4 C25 C26 -84.1(4) . . . . ?
C19 P4 C25 C30 91.5(5) . . . . ?
C19 P4 C31 C32 -33.5(4) . . . . ?
C19 P4 C31 C36 145.0(3) . . . . ?
C19 C20 C21 C22 1.1(7) . . . . ?
C20 C19 C24 C23 0.1(6) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C21 C22 C23 C24 -1.2(9) . . . . ?
C22 C23 C24 C19 1.1(8) . . . . ?
C24 C19 C20 C21 -1.2(6) . . . . ?
C25 P4 C19 C20 -173.0(3) . . . . ?
C25 P4 C19 C24 10.8(4) . . . . ?
C25 P4 C31 C32 74.2(4) . . . . ?
C25 P4 C31 C36 -107.2(3) . . . . ?
C25 C26 C27 C28 1.4(8) . . . . ?
C26 C25 C30 C29 2.0(9) . . . . ?
C26 C27 C28 C29 -3.9(11) . . . . ?
C27 C28 C29 C30 5.4(13) . . . . ?
C28 C29 C30 C25 -4.5(12) . . . . ?
C30 C25 C26 C27 -0.5(7) . . . . ?
C31 P4 C19 C20 -63.2(3) . . . . ?
C31 P4 C19 C24 120.6(4) . . . . ?
C31 P4 C25 C26 168.4(3) . . . . ?
C31 P4 C25 C30 -16.0(5) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C32 C31 C36 C35 -0.9(6) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C34 C35 C36 C31 0.6(6) . . . . ?
C36 C31 C32 C33 0.8(6) . . . . ?
C37 P5 C43 C44 -92.3(4) . . . . ?
C37 P5 C43 C48 84.6(3) . . . . ?
C37 P5 C49 C50 -4.9(3) . . . . ?
C37 P5 C49 C54 178.3(3) . . . . ?
C37 C38 C39 C40 0.1(7) . . . . ?
C38 C37 C42 C41 -1.0(8) . . . . ?
C38 C39 C40 C41 0.4(8) . . . . ?
C39 C40 C41 C42 -1.2(9) . . . . ?
C40 C41 C42 C37 1.5(9) . . . . ?
C42 C37 C38 C39 0.2(6) . . . . ?
C43 P5 C37 C38 165.0(3) . . . . ?
C43 P5 C37 C42 -14.8(4) . . . . ?
C43 P5 C49 C50 101.8(3) . . . . ?
C43 P5 C49 C54 -75.0(3) . . . . ?
C43 C44 C45 C46 0.7(8) . . . . ?
C44 C43 C48 C47 1.0(6) . . . . ?
C44 C45 C46 C47 0.4(9) . . . . ?
C45 C46 C47 C48 -0.8(8) . . . . ?
C46 C47 C48 C43 0.1(7) . . . . ?
C48 C43 C44 C45 -1.4(7) . . . . ?
C49 P5 C37 C38 -89.7(3) . . . . ?
C49 P5 C37 C42 90.5(4) . . . . ?
C49 P5 C43 C44 160.3(3) . . . . ?
C49 P5 C43 C48 -22.8(4) . . . . ?
C49 C50 C51 C52 -0.7(8) . . . . ?
C50 C49 C54 C53 -0.8(6) . . . . ?
C50 C51 C52 C53 0.1(9) . . . . ?
C51 C52 C53 C54 0.2(9) . . . . ?
C52 C53 C54 C49 0.2(7) . . . . ?
C54 C49 C50 C51 1.0(6) . . . . ?
C55 P6 C61 C62 -96.3(5) . . . . ?
C55 P6 C61 C66 85.8(5) . . . . ?
C55 P6 C67 C68 6.4(4) . . . . ?
C55 P6 C67 C72 -173.6(4) . . . . ?
C55 C56 C57 C58 1.4(11) . . . . ?
C56 C55 C60 C59 -2.1(10) . . . . ?
C56 C57 C58 C59 -4.7(16) . . . . ?
C57 C58 C59 C60 4.5(17) . . . . ?
C58 C59 C60 C55 -1.0(15) . . . . ?
C60 C55 C56 C57 1.9(9) . . . . ?
C61 P6 C55 C56 161.7(4) . . . . ?
C61 P6 C55 C60 -21.9(5) . . . . ?
C61 P6 C67 C68 115.2(3) . . . . ?
C61 P6 C67 C72 -64.8(4) . . . . ?
C61 C62 C63 C64 -1.0(12) . . . . ?
C62 C61 C66 C65 -0.3(8) . . . . ?
C62 C63 C64 C65 1.2(13) . . . . ?
C63 C64 C65 C66 -0.8(11) . . . . ?
C64 C65 C66 C61 0.4(10) . . . . ?
C66 C61 C62 C63 0.5(9) . . . . ?
C67 P6 C55 C56 -91.6(4) . . . . ?
C67 P6 C55 C60 84.7(5) . . . . ?
C67 P6 C61 C62 156.5(5) . . . . ?
C67 P6 C61 C66 -21.4(5) . . . . ?
C67 C68 C69 C70 1.9(7) . . . . ?
C68 C67 C72 C71 -2.4(7) . . . . ?
C68 C69 C70 C71 -3.2(8) . . . . ?
C69 C70 C71 C72 1.6(8) . . . . ?
C70 C71 C72 C67 1.2(7) . . . . ?
C72 C67 C68 C69 0.8(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.530 0.250 773.9 181.7 ?
2 0.000 0.530 0.750 773.9 181.6 ?
3 0.500 0.030 0.750 773.9 181.6 ?
4 0.500 0.970 0.250 773.9 181.7 ?

_shelx_fab_file                  
;
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34 6 9 3.0494 0.1230
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34 10 4 -1.9150 -0.0517
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36 8 7 1.3898 -0.4297
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37 1 1 -1.6733 -0.1051
37 1 2 -3.8864 0.0531
37 1 3 0.6686 -0.1785
37 1 4 2.8677 0.0593
37 1 5 0.3986 0.0370
37 1 6 1.9146 0.0869
37 1 7 -1.0136 0.0957
37 1 8 -4.3630 0.2268
37 1 9 2.9637 0.1857
37 1 10 -1.5503 -0.2938
37 1 11 -2.8617 -0.4179
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37 1 13 -0.6304 0.4654
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37 5 2 -4.1819 -0.0710
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37 5 8 1.0107 -0.2641
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37 5 11 -3.3584 -0.2978
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37 7 2 -2.0739 -0.1803
37 7 3 -0.0644 -0.1774
37 7 4 -1.5079 -0.0806
37 7 5 -2.4337 -0.2335
37 7 6 0.7509 0.4637
37 7 7 4.5574 0.4876
38 0 0 3.3376 1.5248
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38 0 4 -2.5955 -0.1033
38 0 6 -0.2926 0.1382
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38 0 10 0.1573 0.1639
38 0 12 -6.6638 -0.4558
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38 2 1 4.4496 0.1073
38 2 2 -2.1513 0.1534
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38 2 4 1.0253 -0.2216
38 2 5 3.8361 -0.1017
38 2 6 -0.3098 -0.2220
38 2 7 -1.7946 -0.4305
38 2 8 2.4450 0.0428
38 2 9 0.9304 -0.0853
38 2 10 -3.2724 0.3157
38 2 11 1.2991 0.8099
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38 4 1 0.0268 -0.0292
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38 4 3 -3.0716 0.0561
38 4 4 -1.5264 0.1744
38 4 5 -1.0378 0.1300
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38 4 7 4.6370 -0.1447
38 4 8 0.1231 -0.2319
38 4 9 -1.6355 -0.2173
38 6 0 -4.8247 0.1629
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38 6 2 6.5458 0.1266
38 6 3 -3.0135 -0.0495
38 6 4 -4.4245 -0.0775
38 6 5 1.9110 0.0586
38 6 6 -1.4279 -0.3283
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39 1 1 -3.7882 -0.0586
39 1 2 2.2609 0.2926
39 1 3 4.3580 -0.0439
39 1 4 0.6922 0.4351
39 1 5 -3.8527 0.1440
39 1 6 -2.0048 0.0673
39 1 7 2.8992 -0.1304
39 1 8 -0.2925 -0.6933
39 1 9 -2.5397 0.0805
39 3 0 -3.0464 0.3594
39 3 1 1.1735 0.1434
39 3 2 1.5085 -0.5543
39 3 3 1.5955 -0.5459
39 3 4 1.1604 0.3746
39 3 5 -2.4594 0.4557
39 3 6 -3.0342 -0.0502
39 3 7 -0.9694 0.4226
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39 5 2 2.0383 -0.1785
39 5 3 0.3818 -0.3040
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40 2 2 -3.0950 0.1107
40 2 3 0.8480 -0.1100
40 2 4 1.2722 -0.5981
40 2 5 -0.0183 -0.4875
40 4 0 1.9088 -0.4239
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40 4 2 -4.8120 0.7704
41 1 0 3.6950 0.9735
0 0 0 0.0 0.0
;

_iucr_refine_instructions_details 
;
TITL 201610168b in C2/c #15
REM reset to C2/c #15
CELL 0.71073 32.970302 15.485788 29.976566 90 93.7902 90
ZERR 8 0.000403 0.000159 0.000385 0 0.0011 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H P Pd S
UNIT 576 480 48 32 24
DELU 0.01 0.02 C56 C57
ISOR 0.01 0.02 C63
ISOR 0.005 0.001 C57
ISOR 0.005 0.01 C56
ISOR 0.01 0.02 C30 C29 C62
 
L.S. 4 0 0
PLAN  99
MPLA C1 C2 C3 C4 C5 C6
MPLA C7 C8 C9 C10 C11 C12
MPLA C13 C14 C15 C16 C17 C18
MPLA C19 C20 C21 C22 C23 C24
MPLA C25 C26 C27 C28 C29 C30
MPLA C31 C32 C33 C34 C35 C36
MPLA C37 C38 C39 C40 C41 C42
MPLA C43 C44 C45 C46 C47 C48
MPLA C49 C50 C51 C52 C53 C54
MPLA C55 C56 C57 C58 C59 C60
MPLA C61 C62 C63 C64 C65 C66
MPLA C67 C68 C69 C70 C71 C72
BOND
MORE -1
BOND $H
CONF
fmap 2
acta
ABIN
SHEL 999 0.8
OMIT -2 2 3
OMIT 1 3 1
OMIT 1 1 6
OMIT -2 4 2
OMIT 1 1 5
OMIT 1 3 3
OMIT -1 3 2
OMIT -4 2 1
OMIT -5 1 2
OMIT -4 2 3
OMIT 2 4 2
OMIT 2 2 4
OMIT -5 1 4
OMIT 5 1 0
OMIT 1 3 5
OMIT 2 4 0
OMIT 3 3 2
OMIT -1 3 3
OMIT 2 0 6
OMIT 4 0 4
OMIT 0 2 4
OMIT -1 1 5
OMIT 5 3 2
OMIT 5 1 6
OMIT 3 3 3
OMIT 3 3 4
OMIT -4 2 4
OMIT -1 1 1
OMIT 4 0 0
OMIT -4 0 2
OMIT 1 1 1
OMIT -1 1 3
OMIT -3 1 2
OMIT 0 2 5
OMIT 2 2 1
OMIT 3 1 3
OMIT -6 0 4
OMIT 3 1 0
OMIT -2 2 2
OMIT 1 1 0
OMIT 4 0 2
OMIT 2 0 4
OMIT 4 2 1
REM <olex2.extras>
REM <HklSrc "%.\\201610168b.hkl">
REM </olex2.extras>
 
WGHT    0.050000
FVAR       0.52803
PD1   4    0.591622    0.763451    0.464689    11.00000    0.03712    0.02278 =
         0.02938   -0.00111   -0.00237   -0.00102
PD2   4    0.620553    0.652828    0.526604    11.00000    0.03359    0.02619 =
         0.03418    0.00213   -0.00312    0.00093
PD3   4    0.622482    0.920843    0.474996    11.00000    0.03715    0.02314 =
         0.03753   -0.00222   -0.00265   -0.00249
PD4   4    0.599094    0.706638    0.381300    11.00000    0.03748    0.03042 =
         0.03000   -0.00265    0.00178   -0.00135
S1    5    0.645768    0.891280    0.550950    11.00000    0.05562    0.03668 =
         0.04078   -0.00158   -0.00829   -0.01087
S2    5    0.609396    0.848127    0.350054    11.00000    0.05149    0.03720 =
         0.03703    0.00208    0.00616   -0.00219
S3    5    0.626208    0.538252    0.472895    11.00000    0.04766    0.03017 =
         0.05250   -0.00550   -0.00995    0.01035
P1    3    0.605582    0.794503    0.538228    11.00000    0.04239    0.02715 =
         0.02987   -0.00192   -0.00133   -0.00042
P2    3    0.588791    0.869521    0.411149    11.00000    0.03857    0.02499 =
         0.03346    0.00073   -0.00244   -0.00030
P3    3    0.587631    0.623029    0.441636    11.00000    0.03363    0.02464 =
         0.03283   -0.00282   -0.00098   -0.00094
P4    3    0.657416    0.610048    0.590060    11.00000    0.03790    0.03278 =
         0.03603    0.00098   -0.00471    0.00055
P5    3    0.656182    1.048055    0.463732    11.00000    0.03837    0.02337 =
         0.04333   -0.00070   -0.00030   -0.00079
P6    3    0.613199    0.610208    0.326343    11.00000    0.05271    0.03516 =
         0.03411   -0.00463    0.00683    0.00164
C1    1    0.561855    0.813692    0.570700    11.00000    0.05883    0.03145 =
         0.04298   -0.00291    0.00833   -0.00038
C2    1    0.566620    0.844772    0.614170    11.00000    0.07657    0.05921 =
         0.05802   -0.00709    0.01251    0.00639
AFIX  43
H2    2    0.592368    0.859390    0.626386    11.00000   -1.20000
AFIX   0
C3    1    0.533108    0.854135    0.639504    11.00000    0.12394    0.08042 =
         0.06522   -0.01206    0.04619    0.00771
AFIX  43
H3    2    0.536636    0.873336    0.668900    11.00000   -1.20000
AFIX   0
C4    1    0.494763    0.835182    0.621368    11.00000    0.09306    0.08108 =
         0.11155   -0.01537    0.06058   -0.01063
AFIX  43
H4    2    0.472305    0.842378    0.638208    11.00000   -1.20000
AFIX   0
C5    1    0.489948    0.805875    0.578672    11.00000    0.06302    0.08750 =
         0.11505   -0.02458    0.03355   -0.01833
AFIX  43
H5    2    0.464014    0.793927    0.566095    11.00000   -1.20000
AFIX   0
C6    1    0.523475    0.793566    0.553579    11.00000    0.05714    0.05657 =
         0.07893   -0.01819    0.01488   -0.01492
AFIX  43
H6    2    0.519783    0.771359    0.524771    11.00000   -1.20000
AFIX   0
C7    1    0.535420    0.899943    0.403814    11.00000    0.04011    0.03026 =
         0.03756    0.00519   -0.00032    0.00192
C8    1    0.518534    0.948519    0.436577    11.00000    0.05281    0.05707 =
         0.05477   -0.00811    0.00420    0.00749
AFIX  43
H8    2    0.535010    0.967797    0.460936    11.00000   -1.20000
AFIX   0
C9    1    0.477991    0.968781    0.433829    11.00000    0.05733    0.07485 =
         0.07287   -0.00936    0.01690    0.01620
AFIX  43
H9    2    0.467523    1.002394    0.456069    11.00000   -1.20000
AFIX   0
C10   1    0.453231    0.941012    0.399692    11.00000    0.04830    0.08025 =
         0.07107    0.01231    0.00540    0.01342
AFIX  43
H10   2    0.425721    0.954783    0.398346    11.00000   -1.20000
AFIX   0
C11   1    0.468659    0.892226    0.366783    11.00000    0.05101    0.11090 =
         0.07359   -0.00710   -0.02064    0.01075
AFIX  43
H11   2    0.451606    0.873077    0.342863    11.00000   -1.20000
AFIX   0
C12   1    0.509525    0.871213    0.368905    11.00000    0.04860    0.08500 =
         0.05705   -0.01827   -0.01131    0.01624
AFIX  43
H12   2    0.519654    0.837352    0.346556    11.00000   -1.20000
AFIX   0
C13   1    0.536541    0.577147    0.438884    11.00000    0.04158    0.03679 =
         0.02863   -0.00564   -0.00107   -0.00426
C14   1    0.504624    0.629694    0.424058    11.00000    0.04086    0.04973 =
         0.04392   -0.00012   -0.00115   -0.00157
AFIX  43
H14   2    0.509529    0.687217    0.417310    11.00000   -1.20000
AFIX   0
C15   1    0.465567    0.597790    0.419155    11.00000    0.04007    0.09037 =
         0.05363   -0.01101   -0.00122    0.00324
AFIX  43
H15   2    0.444374    0.633720    0.408839    11.00000   -1.20000
AFIX   0
C16   1    0.457785    0.513455    0.429391    11.00000    0.04779    0.09179 =
         0.06540   -0.01752    0.00631   -0.02465
AFIX  43
H16   2    0.431332    0.492326    0.426692    11.00000   -1.20000
AFIX   0
C17   1    0.489001    0.461031    0.443500    11.00000    0.07746    0.05901 =
         0.07044   -0.00729    0.01228   -0.03529
AFIX  43
H17   2    0.483838    0.403483    0.449950    11.00000   -1.20000
AFIX   0
C18   1    0.528802    0.492248    0.448481    11.00000    0.05550    0.03906 =
         0.06200    0.00117    0.00100   -0.00872
AFIX  43
H18   2    0.549949    0.455716    0.458247    11.00000   -1.20000
AFIX   0
C19   1    0.660765    0.493311    0.599211    11.00000    0.04472    0.03689 =
         0.04013    0.00441   -0.01080   -0.00091
C20   1    0.677203    0.443981    0.566239    11.00000    0.06958    0.04241 =
         0.05453   -0.00260   -0.00155    0.00390
AFIX  43
H20   2    0.686923    0.470779    0.541312    11.00000   -1.20000
AFIX   0
C21   1    0.679177    0.355433    0.570296    11.00000    0.08669    0.03974 =
         0.08412   -0.00803   -0.00431    0.00819
AFIX  43
H21   2    0.690656    0.322892    0.548301    11.00000   -1.20000
AFIX   0
C22   1    0.664408    0.315007    0.606374    11.00000    0.10084    0.03340 =
         0.10519    0.00459   -0.01823   -0.00055
AFIX  43
H22   2    0.665929    0.255216    0.608858    11.00000   -1.20000
AFIX   0
C23   1    0.647566    0.361875    0.638502    11.00000    0.11340    0.05317 =
         0.08522    0.02818    0.01047   -0.00293
AFIX  43
H23   2    0.637113    0.333779    0.662647    11.00000   -1.20000
AFIX   0
C24   1    0.645683    0.451658    0.635875    11.00000    0.07963    0.04853 =
         0.05871    0.01225    0.00731    0.00083
AFIX  43
H24   2    0.634485    0.483441    0.658340    11.00000   -1.20000
AFIX   0
C25   1    0.640767    0.650482    0.643042    11.00000    0.05952    0.04857 =
         0.03585   -0.00129   -0.00161    0.00392
C26   1    0.599376    0.649573    0.649558    11.00000    0.06570    0.07786 =
         0.04713   -0.00087    0.01103    0.00971
AFIX  43
H26   2    0.581110    0.632542    0.626247    11.00000   -1.20000
AFIX   0
C27   1    0.584870    0.673438    0.689922    11.00000    0.09391    0.09456 =
         0.05924    0.00453    0.02112    0.02079
AFIX  43
H27   2    0.557126    0.671151    0.693736    11.00000   -1.20000
AFIX   0
C28   1    0.610160    0.699417    0.723031    11.00000    0.14915    0.13487 =
         0.06494   -0.01962    0.03501    0.03008
AFIX  43
H28   2    0.600025    0.718689    0.749491    11.00000   -1.20000
AFIX   0
C29   1    0.651199    0.698312    0.718853    11.00000    0.15461    0.18438 =
         0.08906   -0.05457    0.00565   -0.01278
AFIX  43
H29   2    0.669077    0.712098    0.743105    11.00000   -1.20000
AFIX   0
C30   1    0.666170    0.675969    0.677236    11.00000    0.09392    0.15897 =
         0.06945   -0.05701    0.00968   -0.02096
AFIX  43
H30   2    0.693925    0.679005    0.673579    11.00000   -1.20000
AFIX   0
C31   1    0.710802    0.641817    0.588731    11.00000    0.03444    0.03985 =
         0.05118   -0.00688   -0.00572    0.00192
C32   1    0.741371    0.600489    0.614562    11.00000    0.05070    0.04593 =
         0.07204    0.00016   -0.01735    0.00253
AFIX  43
H32   2    0.735167    0.555574    0.633547    11.00000   -1.20000
AFIX   0
C33   1    0.781118    0.626787    0.611772    11.00000    0.04273    0.05988 =
         0.09284   -0.01207   -0.02152    0.01019
AFIX  43
H33   2    0.801690    0.599476    0.629197    11.00000   -1.20000
AFIX   0
C34   1    0.790831    0.692981    0.583531    11.00000    0.03807    0.05886 =
         0.09374   -0.02589   -0.00036   -0.00241
AFIX  43
H34   2    0.817763    0.709910    0.581970    11.00000   -1.20000
AFIX   0
C35   1    0.760977    0.733309    0.558043    11.00000    0.05215    0.05786 =
         0.08009   -0.00485    0.00738   -0.00862
AFIX  43
H35   2    0.767476    0.778039    0.539082    11.00000   -1.20000
AFIX   0
C36   1    0.720694    0.707883    0.560223    11.00000    0.03955    0.04507 =
         0.06032    0.00443   -0.00401   -0.00204
AFIX  43
H36   2    0.700351    0.735287    0.542505    11.00000   -1.20000
AFIX   0
C37   1    0.703475    1.058702    0.498601    11.00000    0.04074    0.03277 =
         0.04918   -0.00150    0.00087   -0.00387
C38   1    0.728503    0.987795    0.505313    11.00000    0.04145    0.03981 =
         0.05999   -0.00376    0.00092   -0.00300
AFIX  43
H38   2    0.721061    0.935546    0.491839    11.00000   -1.20000
AFIX   0
C39   1    0.764158    0.992975    0.531497    11.00000    0.04268    0.05725 =
         0.07675    0.00988   -0.00403    0.00588
AFIX  43
H39   2    0.780555    0.944359    0.535501    11.00000   -1.20000
AFIX   0
C40   1    0.775883    1.069413    0.551885    11.00000    0.05322    0.08843 =
         0.07715   -0.01295   -0.01761   -0.00307
AFIX  43
H40   2    0.800148    1.072814    0.569468    11.00000   -1.20000
AFIX   0
C41   1    0.751230    1.140813    0.545922    11.00000    0.08448    0.07206 =
         0.12354   -0.04251   -0.04438   -0.00005
AFIX  43
H41   2    0.758646    1.192481    0.560020    11.00000   -1.20000
AFIX   0
C42   1    0.715722    1.136230    0.519264    11.00000    0.06266    0.04563 =
         0.11509   -0.02355   -0.02445    0.00399
AFIX  43
H42   2    0.699663    1.185271    0.514925    11.00000   -1.20000
AFIX   0
C43   1    0.628084    1.145097    0.477154    11.00000    0.04627    0.02383 =
         0.04537   -0.00309    0.00316    0.00162
C44   1    0.601686    1.141500    0.510678    11.00000    0.08370    0.03641 =
         0.06898    0.00801    0.02465    0.00848
AFIX  43
H44   2    0.597057    1.089154    0.524674    11.00000   -1.20000
AFIX   0
C45   1    0.581619    1.216324    0.523988    11.00000    0.12011    0.05748 =
         0.08056    0.00501    0.05346    0.03066
AFIX  43
H45   2    0.563992    1.213926    0.546929    11.00000   -1.20000
AFIX   0
C46   1    0.588305    1.292526    0.502852    11.00000    0.09827    0.04291 =
         0.06943   -0.00121    0.01398    0.02521
AFIX  43
H46   2    0.575195    1.342238    0.511696    11.00000   -1.20000
AFIX   0
C47   1    0.613633    1.297041    0.469302    11.00000    0.08320    0.03143 =
         0.05773    0.00075    0.00581    0.00840
AFIX  43
H47   2    0.617621    1.349335    0.454979    11.00000   -1.20000
AFIX   0
C48   1    0.633453    1.224164    0.456440    11.00000    0.05953    0.03199 =
         0.05561    0.00015    0.00916    0.00246
AFIX  43
H48   2    0.650870    1.227770    0.433342    11.00000   -1.20000
AFIX   0
C49   1    0.670772    1.073361    0.407658    11.00000    0.05284    0.02709 =
         0.05121    0.00408    0.01063    0.00475
C50   1    0.709590    1.101086    0.398857    11.00000    0.06180    0.05599 =
         0.07015    0.01282    0.01785    0.00701
AFIX  43
H50   2    0.729858    1.103688    0.421916    11.00000   -1.20000
AFIX   0
C51   1    0.718321    1.125116    0.355435    11.00000    0.08243    0.09252 =
         0.09045    0.02508    0.04011    0.01239
AFIX  43
H51   2    0.744256    1.144190    0.349885    11.00000   -1.20000
AFIX   0
C52   1    0.689107    1.120657    0.321504    11.00000    0.13508    0.08880 =
         0.06445    0.02275    0.04127    0.01479
AFIX  43
H52   2    0.695192    1.136638    0.292796    11.00000   -1.20000
AFIX   0
C53   1    0.650426    1.092648    0.329114    11.00000    0.12831    0.07346 =
         0.05110    0.01464    0.00087    0.00590
AFIX  43
H53   2    0.630593    1.089666    0.305619    11.00000   -1.20000
AFIX   0
C54   1    0.641062    1.068537    0.372681    11.00000    0.06850    0.04944 =
         0.05369    0.00271   -0.00137   -0.00149
AFIX  43
H54   2    0.615060    1.049471    0.377942    11.00000   -1.20000
AFIX   0
C55   1    0.665508    0.618202    0.311474    11.00000    0.06327    0.05431 =
         0.07058   -0.00793    0.02030   -0.00280
C56   1    0.694788    0.635097    0.344823    11.00000    0.07086    0.10214 =
         0.09894   -0.03910    0.02126   -0.00581
AFIX  43
H56   2    0.687373    0.643495    0.373906    11.00000   -1.20000
AFIX   0
C57   1    0.735461    0.639825    0.335665    11.00000    0.09249    0.14080 =
         0.14133   -0.04107    0.01469   -0.00729
AFIX  43
H57   2    0.755394    0.650056    0.358469    11.00000   -1.20000
AFIX   0
C58   1    0.745473    0.629432    0.293558    11.00000    0.08664    0.26416 =
         0.13976   -0.04999    0.05707   -0.04292
AFIX  43
H58   2    0.772470    0.636892    0.287164    11.00000   -1.20000
AFIX   0
C59   1    0.717912    0.608469    0.259781    11.00000    0.10663    0.26921 =
         0.11244    0.00752    0.06695    0.00263
AFIX  43
H59   2    0.726206    0.597753    0.231247    11.00000   -1.20000
AFIX   0
C60   1    0.677494    0.603244    0.268252    11.00000    0.08859    0.19546 =
         0.07359    0.00668    0.03869    0.01262
AFIX  43
H60   2    0.658175    0.589794    0.245291    11.00000   -1.20000
AFIX   0
C61   1    0.582515    0.623695    0.273533    11.00000    0.06895    0.05027 =
         0.04110   -0.00814   -0.00129    0.00389
C62   1    0.567303    0.703013    0.262447    11.00000    0.14538    0.06395 =
         0.06394   -0.00276   -0.03182    0.01352
AFIX  43
H62   2    0.573488    0.749846    0.281093    11.00000   -1.20000
AFIX   0
C63   1    0.542735    0.714747    0.223738    11.00000    0.18109    0.09703 =
         0.06882    0.00291   -0.03308    0.03716
AFIX  43
H63   2    0.532336    0.769424    0.217114    11.00000   -1.20000
AFIX   0
C64   1    0.533568    0.650074    0.195736    11.00000    0.16452    0.11121 =
         0.04690   -0.01224   -0.02824    0.03067
AFIX  43
H64   2    0.517387    0.659348    0.169575    11.00000   -1.20000
AFIX   0
C65   1    0.548276    0.570326    0.206070    11.00000    0.10900    0.11375 =
         0.05316   -0.02577   -0.01759   -0.00528
AFIX  43
H65   2    0.541871    0.524160    0.187049    11.00000   -1.20000
AFIX   0
C66   1    0.572550    0.557303    0.244416    11.00000    0.10029    0.06811 =
         0.04270   -0.01420   -0.01067    0.00642
AFIX  43
H66   2    0.582510    0.502206    0.250874    11.00000   -1.20000
AFIX   0
C67   1    0.607407    0.494739    0.337553    11.00000    0.06621    0.03686 =
         0.03361   -0.00650    0.00523    0.00276
C68   1    0.639743    0.437296    0.338181    11.00000    0.07988    0.05329 =
         0.06209    0.00153   -0.00316    0.00998
AFIX  43
H68   2    0.665756    0.456648    0.333175    11.00000   -1.20000
AFIX   0
C69   1    0.632620    0.349425    0.346494    11.00000    0.13298    0.04748 =
         0.08147    0.00269   -0.00440    0.02361
AFIX  43
H69   2    0.654310    0.310912    0.347850    11.00000   -1.20000
AFIX   0
C70   1    0.594402    0.319666    0.352611    11.00000    0.13208    0.04479 =
         0.07100    0.00097    0.01136   -0.01412
AFIX  43
H70   2    0.589919    0.260970    0.356628    11.00000   -1.20000
AFIX   0
C71   1    0.562684    0.376871    0.352793    11.00000    0.10919    0.05743 =
         0.07467   -0.00859    0.02296   -0.02347
AFIX  43
H71   2    0.536667    0.357382    0.357672    11.00000   -1.20000
AFIX   0
C72   1    0.569574    0.463565    0.345692    11.00000    0.07966    0.04728 =
         0.07293   -0.00641    0.02137   -0.00247
AFIX  43
H72   2    0.547966    0.502027    0.346440    11.00000   -1.20000
AFIX   0
HKLF 4
 
REM  201610168b in C2/c #15
REM R1 =  0.0361 for   12445 Fo > 4sig(Fo)  and  0.0485 for all   15589 data
REM    766 parameters refined using     37 restraints
 
END  
     
WGHT      0.0500      0.0000 

REM Highest difference peak  0.589,  deepest hole -0.495,  1-sigma level  0.091
Q1    1   0.5823  0.8179  0.5549  11.00000  0.05    0.59
Q2    1   0.6270  0.8600  0.3892  11.00000  0.05    0.52
Q3    1   0.6498  0.8158  0.5396  11.00000  0.05    0.52
Q4    1   0.6220  0.8452  0.5464  11.00000  0.05    0.48
Q5    1   0.5827  0.7135  0.3999  11.00000  0.05    0.47
Q6    1   0.6129  0.7739  0.4429  11.00000  0.05    0.43
Q7    1   0.6156  0.9763  0.5607  11.00000  0.05    0.42
Q8    1   0.5642  0.8431  0.5815  11.00000  0.05    0.42
Q9    1   0.6293  0.5881  0.4496  11.00000  0.05    0.41
Q10   1   0.6196  0.7105  0.5277  11.00000  0.05    0.40
Q11   1   0.5604  0.6018  0.4452  11.00000  0.05    0.40
Q12   1   0.5686  0.5466  0.3716  11.00000  0.05    0.40
Q13   1   0.6414  0.6520  0.5103  11.00000  0.05    0.40
Q14   1   0.6480  0.7477  0.7088  11.00000  0.05    0.39
Q15   1   0.6141  0.7090  0.6109  11.00000  0.05    0.39
Q16   1   0.6658  1.0752  0.4321  11.00000  0.05    0.38
Q17   1   0.6453  0.8613  0.6236  11.00000  0.05    0.37
Q18   1   0.4930  0.4405  0.4318  11.00000  0.05    0.37
Q19   1   0.5614  0.8858  0.3993  11.00000  0.05    0.37
Q20   1   0.6441  0.4743  0.6183  11.00000  0.05    0.37
Q21   1   0.5133  0.8299  0.5475  11.00000  0.05    0.36
Q22   1   0.6825  0.9465  0.6136  11.00000  0.05    0.36
Q23   1   0.8239  0.6194  0.3757  11.00000  0.05    0.36
Q24   1   0.6436  0.6851  0.5524  11.00000  0.05    0.35
Q25   1   0.5756  0.8198  0.4918  11.00000  0.05    0.35
Q26   1   0.5690  0.6832  0.3774  11.00000  0.05    0.35
Q27   1   0.6882  0.6261  0.5886  11.00000  0.05    0.35
Q28   1   0.7319  0.6777  0.3192  11.00000  0.05    0.35
Q29   1   0.6637  0.4650  0.6501  11.00000  0.05    0.35
Q30   1   0.7789  1.0767  0.5408  11.00000  0.05    0.35
Q31   1   0.6394  1.0034  0.4680  11.00000  0.05    0.35
Q32   1   0.6662  0.8765  0.5416  11.00000  0.05    0.34
Q33   1   0.6714  0.8404  0.5658  11.00000  0.05    0.34
Q34   1   0.8303  0.6764  0.3687  11.00000  0.05    0.33
Q35   1   0.6442  0.9267  0.4583  11.00000  0.05    0.33
Q36   1   0.6197  0.7071  0.3619  11.00000  0.05    0.33
Q37   1   0.5975  1.4322  0.4337  11.00000  0.05    0.33
Q38   1   0.6196  0.6908  0.4106  11.00000  0.05    0.33
Q39   1   0.5565  0.8404  0.5521  11.00000  0.05    0.33
Q40   1   0.6571  0.2211  0.6192  11.00000  0.05    0.33
Q41   1   0.6042  0.6474  0.3519  11.00000  0.05    0.32
Q42   1   0.5712  0.8202  0.3235  11.00000  0.05    0.32
Q43   1   0.5893  0.8394  0.3705  11.00000  0.05    0.32
Q44   1   0.5978  0.9207  0.4969  11.00000  0.05    0.32
Q45   1   0.6544  0.4119  0.5717  11.00000  0.05    0.32
Q46   1   0.6519  0.5529  0.5943  11.00000  0.05    0.31
Q47   1   0.7360  0.6107  0.3587  11.00000  0.05    0.31
Q48   1   0.5729  0.6819  0.3613  11.00000  0.05    0.31
Q49   1   0.6516  0.6811  0.5221  11.00000  0.05    0.31
Q50   1   0.7577  0.6099  0.6008  11.00000  0.05    0.31
Q51   1   0.6062  0.8511  0.5009  11.00000  0.05    0.30
Q52   1   0.6458  0.6141  0.5593  11.00000  0.05    0.30
Q53   1   0.5924  0.9619  0.4660  11.00000  0.05    0.30
Q54   1   0.6393  0.9476  0.6207  11.00000  0.05    0.30
Q55   1   0.6575  0.4419  0.5782  11.00000  0.05    0.30
Q56   1   0.6359  0.5819  0.5256  11.00000  0.05    0.30
Q57   1   0.5922  0.4984  0.5161  11.00000  0.05    0.30
Q58   1   0.4996  0.4399  0.4627  11.00000  0.05    0.30
Q59   1   0.5744  0.9585  0.5089  11.00000  0.05    0.30
Q60   1   0.5703  0.7344  0.4377  11.00000  0.05    0.30
Q61   1   0.5677  0.7650  0.4831  11.00000  0.05    0.30
Q62   1   0.6808  1.0568  0.4853  11.00000  0.05    0.30
Q63   1   0.6607  1.1147  0.3368  11.00000  0.05    0.29
Q64   1   0.4981  0.4956  0.4594  11.00000  0.05    0.29
Q65   1   0.6016  0.5736  0.4700  11.00000  0.05    0.29
Q66   1   0.6122  0.9840  0.4935  11.00000  0.05    0.29
Q67   1   0.6608  0.5579  0.5066  11.00000  0.05    0.29
Q68   1   0.3553  0.9570  0.4097  11.00000  0.05    0.29
Q69   1   0.6592  0.8629  0.6555  11.00000  0.05    0.28
Q70   1   0.6468  0.9598  0.4935  11.00000  0.05    0.28
Q71   1   0.7906  0.6227  0.6198  11.00000  0.05    0.28
Q72   1   0.6566  0.9783  0.6068  11.00000  0.05    0.28
Q73   1   0.4431  0.4465  0.4282  11.00000  0.05    0.28
Q74   1   0.6566  1.0975  0.3948  11.00000  0.05    0.28
Q75   1   0.6540  0.5418  0.4449  11.00000  0.05    0.28
Q76   1   0.6816  0.2619  0.6432  11.00000  0.05    0.28
Q77   1   0.6973  0.6065  0.3657  11.00000  0.05    0.28
Q78   1   0.6325  0.8637  0.4794  11.00000  0.05    0.28
Q79   1   0.6809  1.1014  0.4070  11.00000  0.05    0.27
Q80   1   0.6916  0.8613  0.5211  11.00000  0.05    0.27
Q81   1   0.6286  0.6981  0.3820  11.00000  0.05    0.27
Q82   1   0.5767  0.7537  0.2206  11.00000  0.05    0.27
Q83   1   0.4560  0.6179  0.4163  11.00000  0.05    0.27
Q84   1   0.6563  0.4488  0.5230  11.00000  0.05    0.27
Q85   1   0.6568  0.3341  0.5799  11.00000  0.05    0.27
Q86   1   0.6951  1.1366  0.3998  11.00000  0.05    0.27
Q87   1   0.6742  0.5757  0.7319  11.00000  0.05    0.27
Q88   1   0.4310  0.5736  0.4227  11.00000  0.05    0.27
Q89   1   0.5659  0.9660  0.3385  11.00000  0.05    0.27
Q90   1   0.6562  0.6568  0.7188  11.00000  0.05    0.26
Q91   1   0.5616  0.8589  0.2886  11.00000  0.05    0.26
Q92   1   0.6942  1.1210  0.3397  11.00000  0.05    0.26
Q93   1   0.5617  0.5323  0.2585  11.00000  0.05    0.26
Q94   1   0.5546  0.8914  0.3102  11.00000  0.05    0.26
Q95   1   0.6564  0.2633  0.3886  11.00000  0.05    0.26
Q96   1   0.6670  0.2637  0.3260  11.00000  0.05    0.26
Q97   1   0.6204  0.3833  0.5735  11.00000  0.05    0.26
Q98   1   0.5382  0.5954  0.6849  11.00000  0.05    0.26
Q99   1   0.7926  0.6428  0.5863  11.00000  0.05    0.26

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0361 for 12445 Fo > 4sig(Fo) and 0.0485 for all 74054 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.59, deepest hole -0.50
  REM Mean Shift 0, Max Shift 0.004.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0485
  REM R1_gt = 0.0361
  REM wR_ref = 0.0937
  REM GOOF = 1.038
  REM Shift_max = 0.004
  REM Shift_mean = 0
  REM Reflections_all = 74054
  REM Reflections_gt = 12445
  REM Parameters = n/a
  REM Hole = -0.50
  REM Peak = 0.59
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1828590'
_audit_update_record             
;
2018-08-16 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H60 P6 Pt4 S3'
_chemical_formula_weight         1987.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0406(3)
_cell_length_b                   15.4322(3)
_cell_length_c                   18.0802(4)
_cell_angle_alpha                67.5107(19)
_cell_angle_beta                 79.6002(17)
_cell_angle_gamma                78.1335(17)
_cell_volume                     3770.42(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14672
_cell_measurement_theta_min      3.974
_cell_measurement_theta_max      70.506

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             1884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    15.823
_shelx_estimated_absorpt_T_min   0.134
_shelx_estimated_absorpt_T_max   0.391
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30681
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.796
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             13463
_reflns_number_gt                11588
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0537P)²+4.6482P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13463
_refine_ls_number_parameters     766
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.043
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3788(4) 0.4840(5) 0.4311(4) 0.0499(14) Uani 1 1 d . . . . .
C2 C 0.3584(5) 0.4007(5) 0.4936(4) 0.0581(16) Uani 1 1 d . . . . .
H2 H 0.3490 0.3501 0.4814 0.070 Uiso 1 1 calc R U . . .
C3 C 0.3519(5) 0.3922(7) 0.5726(5) 0.071(2) Uani 1 1 d . . . . .
H3 H 0.3383 0.3364 0.6138 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3656(6) 0.4671(7) 0.5903(5) 0.073(2) Uani 1 1 d . . . . .
H4 H 0.3617 0.4612 0.6439 0.088 Uiso 1 1 calc R U . . .
C5 C 0.3847(6) 0.5489(8) 0.5318(6) 0.079(3) Uani 1 1 d . . . . .
H5 H 0.3935 0.5988 0.5452 0.095 Uiso 1 1 calc R U . . .
C6 C 0.3915(5) 0.5589(6) 0.4505(5) 0.0612(18) Uani 1 1 d . . . . .
H6 H 0.4044 0.6154 0.4100 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6409(6) 0.2253(5) 0.3647(5) 0.0644(19) Uani 1 1 d . . . . .
C8 C 0.7290(7) 0.1839(7) 0.3516(7) 0.091(3) Uani 1 1 d . . . . .
H8 H 0.7548 0.1907 0.2993 0.109 Uiso 1 1 calc R U . . .
C9 C 0.7817(9) 0.1306(9) 0.4169(10) 0.119(4) Uani 1 1 d . . . . .
H9 H 0.8420 0.1039 0.4080 0.143 Uiso 1 1 calc R U . . .
C10 C 0.7404(10) 0.1199(9) 0.4936(8) 0.120(5) Uani 1 1 d . . . . .
H10 H 0.7728 0.0829 0.5372 0.144 Uiso 1 1 calc R U . . .
C11 C 0.6547(10) 0.1612(9) 0.5070(7) 0.113(4) Uani 1 1 d . . . . .
H11 H 0.6289 0.1542 0.5594 0.135 Uiso 1 1 calc R U . . .
C12 C 0.6042(7) 0.2147(7) 0.4426(6) 0.083(3) Uani 1 1 d . . . . .
H12 H 0.5449 0.2436 0.4524 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3019(5) 0.1781(5) 0.4304(4) 0.0584(17) Uani 1 1 d . . . . .
C14 C 0.3697(7) 0.1010(7) 0.4614(6) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.4199 0.0872 0.4270 0.101 Uiso 1 1 calc R U . . .
C15 C 0.3629(9) 0.0459(8) 0.5412(7) 0.104(3) Uani 1 1 d . . . . .
H15 H 0.4083 -0.0051 0.5610 0.124 Uiso 1 1 calc R U . . .
C16 C 0.2902(10) 0.0652(9) 0.5919(7) 0.107(4) Uani 1 1 d . . . . .
H16 H 0.2856 0.0270 0.6462 0.128 Uiso 1 1 calc R U . . .
C17 C 0.2242(10) 0.1400(9) 0.5638(6) 0.112(4) Uani 1 1 d . . . . .
H17 H 0.1747 0.1529 0.5990 0.134 Uiso 1 1 calc R U . . .
C18 C 0.2301(8) 0.1975(7) 0.4828(6) 0.098(3) Uani 1 1 d . . . . .
H18 H 0.1850 0.2493 0.4642 0.117 Uiso 1 1 calc R U . . .
C19 C 0.6979(5) 0.6306(5) 0.1719(4) 0.0544(15) Uani 1 1 d . . . . .
C20 C 0.6327(6) 0.7077(5) 0.1391(5) 0.0656(19) Uani 1 1 d . . . . .
H20 H 0.5843 0.6991 0.1184 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6381(7) 0.7952(6) 0.1365(6) 0.080(2) Uani 1 1 d . . . . .
H21 H 0.5941 0.8460 0.1133 0.096 Uiso 1 1 calc R U . . .
C22 C 0.7071(8) 0.8095(7) 0.1676(7) 0.095(3) Uani 1 1 d . . . . .
H22 H 0.7105 0.8702 0.1647 0.114 Uiso 1 1 calc R U . . .
C23 C 0.7717(9) 0.7353(8) 0.2031(8) 0.104(4) Uani 1 1 d . . . . .
H23 H 0.8184 0.7448 0.2253 0.125 Uiso 1 1 calc R U . . .
C24 C 0.7663(6) 0.6446(6) 0.2053(6) 0.078(2) Uani 1 1 d . . . . .
H24 H 0.8095 0.5935 0.2297 0.093 Uiso 1 1 calc R U . . .
C25 C 0.7914(5) 0.4405(5) 0.2043(5) 0.0615(18) Uani 1 1 d . . . . .
C26 C 0.8026(7) 0.3945(8) 0.2849(7) 0.092(3) Uani 1 1 d . . . . .
H26 H 0.7536 0.3973 0.3239 0.110 Uiso 1 1 calc R U . . .
C27 C 0.8863(9) 0.3444(9) 0.3079(9) 0.116(4) Uani 1 1 d . . . . .
H27 H 0.8933 0.3153 0.3625 0.139 Uiso 1 1 calc R U . . .
C28 C 0.9594(7) 0.3365(9) 0.2524(10) 0.107(4) Uani 1 1 d . . . . .
H28 H 1.0149 0.3004 0.2685 0.129 Uiso 1 1 calc R U . . .
C29 C 0.9491(8) 0.3811(12) 0.1755(11) 0.138(6) Uani 1 1 d . . . . .
H29 H 0.9991 0.3772 0.1377 0.166 Uiso 1 1 calc R U . . .
C30 C 0.8664(6) 0.4343(9) 0.1482(8) 0.103(4) Uani 1 1 d . . . . .
H30 H 0.8617 0.4651 0.0933 0.124 Uiso 1 1 calc R U . . .
C31 C 0.6803(5) 0.5335(5) 0.0712(4) 0.0519(15) Uani 1 1 d . . . . .
C32 C 0.7312(6) 0.5944(5) 0.0088(5) 0.0655(19) Uani 1 1 d . . . . .
H32 H 0.7686 0.6274 0.0207 0.079 Uiso 1 1 calc R U . . .
C33 C 0.7279(7) 0.6074(6) -0.0705(5) 0.075(2) Uani 1 1 d . . . . .
H33 H 0.7644 0.6470 -0.1113 0.090 Uiso 1 1 calc R U . . .
C34 C 0.6705(7) 0.5617(6) -0.0894(5) 0.075(2) Uani 1 1 d . . . . .
H34 H 0.6666 0.5722 -0.1429 0.090 Uiso 1 1 calc R U . . .
C35 C 0.6198(6) 0.5016(6) -0.0298(5) 0.071(2) Uani 1 1 d . . . . .
H35 H 0.5821 0.4702 -0.0430 0.085 Uiso 1 1 calc R U . . .
C36 C 0.6233(5) 0.4860(5) 0.0514(4) 0.0594(17) Uani 1 1 d . . . . .
H36 H 0.5881 0.4445 0.0918 0.071 Uiso 1 1 calc R U . . .
C37 C 0.4967(5) 0.1422(5) 0.0899(4) 0.0549(16) Uani 1 1 d . . . . .
C38 C 0.5099(5) 0.2347(6) 0.0401(4) 0.0611(17) Uani 1 1 d . . . . .
H38 H 0.4805 0.2854 0.0554 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5658(6) 0.2508(6) -0.0312(5) 0.072(2) Uani 1 1 d . . . . .
H39 H 0.5732 0.3128 -0.0639 0.086 Uiso 1 1 calc R U . . .
C40 C 0.6105(7) 0.1786(8) -0.0550(6) 0.087(3) Uani 1 1 d . . . . .
H40 H 0.6487 0.1909 -0.1033 0.104 Uiso 1 1 calc R U . . .
C41 C 0.5990(9) 0.0870(9) -0.0071(7) 0.112(4) Uani 1 1 d . . . . .
H41 H 0.6285 0.0371 -0.0235 0.135 Uiso 1 1 calc R U . . .
C42 C 0.5435(7) 0.0688(6) 0.0655(6) 0.082(3) Uani 1 1 d . . . . .
H42 H 0.5377 0.0064 0.0984 0.099 Uiso 1 1 calc R U . . .
C43 C 0.4481(5) -0.0063(5) 0.2394(4) 0.0532(15) Uani 1 1 d . . . . .
C44 C 0.5170(6) -0.0385(6) 0.2898(6) 0.075(2) Uani 1 1 d . . . . .
H44 H 0.5465 0.0035 0.2986 0.090 Uiso 1 1 calc R U . . .
C45 C 0.5402(7) -0.1378(6) 0.3271(7) 0.092(3) Uani 1 1 d . . . . .
H45 H 0.5864 -0.1620 0.3608 0.110 Uiso 1 1 calc R U . . .
C46 C 0.4956(7) -0.1987(6) 0.3143(6) 0.082(3) Uani 1 1 d . . . . .
H46 H 0.5122 -0.2638 0.3391 0.099 Uiso 1 1 calc R U . . .
C47 C 0.4280(6) -0.1655(5) 0.2664(6) 0.074(2) Uani 1 1 d . . . . .
H47 H 0.3973 -0.2077 0.2590 0.089 Uiso 1 1 calc R U . . .
C48 C 0.4042(6) -0.0688(5) 0.2280(5) 0.0641(19) Uani 1 1 d . . . . .
H48 H 0.3580 -0.0462 0.1944 0.077 Uiso 1 1 calc R U . . .
C49 C 0.3076(5) 0.1374(5) 0.1579(5) 0.0562(16) Uani 1 1 d . . . . .
C50 C 0.2918(7) 0.1512(6) 0.0820(5) 0.074(2) Uani 1 1 d . . . . .
H50 H 0.3406 0.1549 0.0417 0.088 Uiso 1 1 calc R U . . .
C51 C 0.2044(8) 0.1596(8) 0.0641(8) 0.101(3) Uani 1 1 d . . . . .
H51 H 0.1944 0.1711 0.0117 0.122 Uiso 1 1 calc R U . . .
C52 C 0.1333(8) 0.1513(9) 0.1226(9) 0.107(4) Uani 1 1 d . . . . .
H52 H 0.0744 0.1560 0.1107 0.128 Uiso 1 1 calc R U . . .
C53 C 0.1483(7) 0.1358(7) 0.2003(8) 0.095(3) Uani 1 1 d . . . . .
H53 H 0.0993 0.1303 0.2405 0.114 Uiso 1 1 calc R U . . .
C54 C 0.2355(6) 0.1284(6) 0.2186(6) 0.076(2) Uani 1 1 d . . . . .
H54 H 0.2456 0.1175 0.2709 0.092 Uiso 1 1 calc R U . . .
C55 C 0.0379(5) 0.5551(5) 0.3422(4) 0.0553(16) Uani 1 1 d . . . . .
C56 C 0.0226(6) 0.4646(6) 0.3911(6) 0.076(2) Uani 1 1 d . . . . .
H56 H 0.0668 0.4133 0.3894 0.092 Uiso 1 1 calc R U . . .
C57 C -0.0575(6) 0.4487(8) 0.4429(7) 0.091(3) Uani 1 1 d . . . . .
H57 H -0.0669 0.3871 0.4751 0.109 Uiso 1 1 calc R U . . .
C58 C -0.1218(6) 0.5229(8) 0.4464(6) 0.088(3) Uani 1 1 d . . . . .
H58 H -0.1758 0.5124 0.4805 0.105 Uiso 1 1 calc R U . . .
C59 C -0.1072(7) 0.6121(9) 0.4001(8) 0.113(4) Uani 1 1 d . . . . .
H59 H -0.1514 0.6630 0.4029 0.136 Uiso 1 1 calc R U . . .
C60 C -0.0276(6) 0.6288(7) 0.3486(7) 0.094(3) Uani 1 1 d . . . . .
H60 H -0.0184 0.6909 0.3180 0.113 Uiso 1 1 calc R U . . .
C61 C 0.1170(6) 0.6090(6) 0.1748(5) 0.068(2) Uani 1 1 d . . . . .
C62 C 0.0307(9) 0.6171(10) 0.1569(7) 0.119(4) Uani 1 1 d D . . . .
H62 H -0.0167 0.6047 0.1985 0.142 Uiso 1 1 calc R U . . .
C63 C 0.0115(11) 0.6434(12) 0.0774(8) 0.146(5) Uani 1 1 d D U . . .
H63 H -0.0470 0.6471 0.0652 0.176 Uiso 1 1 calc R U . . .
C64 C 0.0836(11) 0.6634(11) 0.0189(9) 0.133(5) Uani 1 1 d D U . . .
H64 H 0.0737 0.6785 -0.0342 0.160 Uiso 1 1 calc R U . . .
C65 C 0.1694(10) 0.6622(10) 0.0343(8) 0.125(4) Uani 1 1 d . U . . .
H65 H 0.2156 0.6812 -0.0076 0.150 Uiso 1 1 calc R U . . .
C66 C 0.1860(8) 0.6324(8) 0.1133(6) 0.102(3) Uani 1 1 d . U . . .
H66 H 0.2448 0.6280 0.1251 0.123 Uiso 1 1 calc R U . . .
C67 C 0.1661(5) 0.6838(5) 0.2821(5) 0.0649(19) Uani 1 1 d . . . . .
C68 C 0.1482(8) 0.7714(7) 0.2232(7) 0.095(3) Uani 1 1 d . . . . .
H68 H 0.1290 0.7765 0.1754 0.114 Uiso 1 1 calc R U . . .
C69 C 0.1588(9) 0.8521(7) 0.2348(9) 0.116(4) Uani 1 1 d . . . . .
H69 H 0.1462 0.9114 0.1950 0.140 Uiso 1 1 calc R U . . .
C70 C 0.1879(9) 0.8449(9) 0.3049(10) 0.120(5) Uani 1 1 d . . . . .
H70 H 0.1957 0.8994 0.3120 0.144 Uiso 1 1 calc R U . . .
C71 C 0.2057(8) 0.7581(8) 0.3647(8) 0.099(3) Uani 1 1 d . . . . .
H71 H 0.2245 0.7535 0.4126 0.119 Uiso 1 1 calc R U . . .
C72 C 0.1954(6) 0.6789(7) 0.3529(6) 0.076(2) Uani 1 1 d . . . . .
H72 H 0.2081 0.6199 0.3931 0.091 Uiso 1 1 calc R U . . .
P1 P 0.37999(11) 0.49144(11) 0.32793(9) 0.0438(3) Uani 1 1 d . . . . .
P2 P 0.57731(11) 0.30135(12) 0.28070(11) 0.0483(4) Uani 1 1 d . . . . .
P3 P 0.31960(11) 0.25502(11) 0.32462(10) 0.0480(3) Uani 1 1 d . . . . .
P4 P 0.68300(11) 0.51399(12) 0.17608(10) 0.0470(3) Uani 1 1 d . . . . .
P5 P 0.42379(12) 0.12248(11) 0.18539(10) 0.0491(4) Uani 1 1 d . . . . .
P6 P 0.14541(12) 0.57285(12) 0.27702(11) 0.0517(4) Uani 1 1 d . . . . .
Pt1 Pt 0.42629(2) 0.34805(2) 0.31219(2) 0.04261(7) Uani 1 1 d . . . . .
Pt2 Pt 0.55847(2) 0.45787(2) 0.25198(2) 0.04427(7) Uani 1 1 d . . . . .
Pt3 Pt 0.44454(2) 0.21231(2) 0.25084(2) 0.04737(8) Uani 1 1 d . . . . .
Pt4 Pt 0.25742(2) 0.44944(2) 0.30532(2) 0.04555(7) Uani 1 1 d . . . . .
S1 S 0.45206(12) 0.59631(11) 0.25284(10) 0.0533(4) Uani 1 1 d . . . . .
S2 S 0.59880(12) 0.23413(14) 0.19990(12) 0.0604(4) Uani 1 1 d . . . . .
S3 S 0.19587(11) 0.32696(13) 0.28914(12) 0.0566(4) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.048(3) 0.055(4) 0.057(4) -0.034(3) -0.011(3) 0.001(3)
C2 0.056(4) 0.054(4) 0.063(4) -0.025(3) -0.005(3) -0.001(3)
C3 0.062(4) 0.084(6) 0.061(4) -0.024(4) -0.006(4) -0.003(4)
C4 0.073(5) 0.104(7) 0.055(4) -0.047(5) -0.009(4) -0.005(5)
C5 0.072(5) 0.106(7) 0.093(6) -0.075(6) -0.013(5) -0.006(5)
C6 0.066(4) 0.063(4) 0.071(4) -0.040(4) -0.010(3) -0.011(3)
C7 0.071(5) 0.052(4) 0.079(5) -0.031(4) -0.024(4) 0.001(3)
C8 0.076(6) 0.080(6) 0.112(8) -0.036(6) -0.033(5) 0.022(5)
C9 0.092(8) 0.112(9) 0.166(13) -0.061(9) -0.066(9) 0.025(7)
C10 0.140(11) 0.112(9) 0.121(10) -0.053(8) -0.084(9) 0.036(8)
C11 0.148(11) 0.116(9) 0.088(7) -0.053(7) -0.053(7) 0.017(8)
C12 0.089(6) 0.084(6) 0.085(6) -0.044(5) -0.030(5) 0.011(5)
C13 0.076(5) 0.044(4) 0.059(4) -0.017(3) -0.006(3) -0.019(3)
C14 0.087(6) 0.077(6) 0.089(6) -0.030(5) -0.022(5) -0.003(5)
C15 0.126(10) 0.092(8) 0.078(7) -0.007(6) -0.027(6) -0.018(7)
C16 0.158(12) 0.100(8) 0.071(6) -0.022(6) -0.011(7) -0.057(8)
C17 0.145(11) 0.101(8) 0.069(6) -0.020(6) 0.014(6) -0.017(8)
C18 0.117(8) 0.080(6) 0.071(6) -0.014(5) 0.016(5) -0.007(6)
C19 0.057(4) 0.055(4) 0.058(4) -0.030(3) -0.002(3) -0.011(3)
C20 0.072(5) 0.057(4) 0.071(5) -0.028(4) -0.014(4) -0.002(4)
C21 0.096(6) 0.051(4) 0.096(6) -0.031(4) -0.013(5) -0.005(4)
C22 0.118(8) 0.059(5) 0.126(9) -0.055(6) -0.013(7) -0.012(5)
C23 0.122(9) 0.084(7) 0.140(10) -0.061(7) -0.037(8) -0.029(7)
C24 0.077(5) 0.067(5) 0.105(7) -0.040(5) -0.026(5) -0.012(4)
C25 0.060(4) 0.050(4) 0.087(5) -0.034(4) -0.024(4) -0.004(3)
C26 0.069(5) 0.103(7) 0.102(7) -0.036(6) -0.029(5) 0.005(5)
C27 0.109(9) 0.103(9) 0.145(11) -0.040(8) -0.073(9) 0.008(7)
C28 0.061(6) 0.108(9) 0.163(12) -0.058(9) -0.045(7) 0.013(6)
C29 0.067(7) 0.169(14) 0.170(15) -0.078(12) -0.005(8) 0.030(8)
C30 0.059(5) 0.131(9) 0.120(9) -0.065(8) -0.005(5) 0.021(6)
C31 0.053(4) 0.050(4) 0.061(4) -0.031(3) -0.008(3) -0.002(3)
C32 0.078(5) 0.059(4) 0.066(4) -0.029(4) 0.003(4) -0.019(4)
C33 0.098(6) 0.060(5) 0.057(4) -0.017(4) 0.007(4) -0.013(4)
C34 0.097(6) 0.070(5) 0.056(4) -0.028(4) -0.009(4) 0.005(5)
C35 0.086(6) 0.078(5) 0.062(5) -0.039(4) -0.013(4) -0.009(4)
C36 0.064(4) 0.063(4) 0.057(4) -0.028(3) -0.007(3) -0.008(3)
C37 0.063(4) 0.054(4) 0.059(4) -0.031(3) -0.009(3) -0.009(3)
C38 0.073(5) 0.060(4) 0.056(4) -0.025(3) -0.014(3) -0.008(4)
C39 0.085(6) 0.070(5) 0.067(5) -0.025(4) -0.011(4) -0.026(4)
C40 0.094(7) 0.099(7) 0.071(5) -0.037(5) 0.006(5) -0.023(6)
C41 0.142(11) 0.093(8) 0.104(8) -0.062(7) 0.027(7) -0.006(7)
C42 0.109(7) 0.055(5) 0.082(6) -0.033(4) 0.004(5) -0.006(5)
C43 0.065(4) 0.038(3) 0.065(4) -0.027(3) -0.010(3) -0.006(3)
C44 0.089(6) 0.049(4) 0.092(6) -0.027(4) -0.028(5) -0.002(4)
C45 0.103(7) 0.056(5) 0.115(8) -0.024(5) -0.043(6) 0.006(5)
C46 0.096(7) 0.045(4) 0.103(7) -0.022(4) -0.021(5) -0.004(4)
C47 0.087(6) 0.043(4) 0.103(6) -0.037(4) -0.014(5) -0.006(4)
C48 0.077(5) 0.046(4) 0.078(5) -0.029(4) -0.014(4) -0.011(3)
C49 0.064(4) 0.040(3) 0.072(4) -0.026(3) -0.014(3) -0.007(3)
C50 0.087(6) 0.063(5) 0.078(5) -0.025(4) -0.029(4) -0.011(4)
C51 0.102(8) 0.098(8) 0.117(9) -0.035(7) -0.050(7) -0.016(6)
C52 0.073(6) 0.110(9) 0.160(12) -0.064(8) -0.044(7) -0.004(6)
C53 0.065(5) 0.085(7) 0.149(10) -0.058(7) -0.011(6) -0.010(5)
C54 0.075(5) 0.068(5) 0.099(6) -0.046(5) -0.009(5) -0.006(4)
C55 0.048(3) 0.068(4) 0.055(4) -0.033(3) -0.005(3) -0.002(3)
C56 0.069(5) 0.069(5) 0.090(6) -0.036(5) 0.004(4) -0.006(4)
C57 0.068(5) 0.096(7) 0.103(7) -0.030(6) 0.008(5) -0.024(5)
C58 0.054(5) 0.111(8) 0.085(6) -0.032(6) 0.001(4) 0.002(5)
C59 0.069(6) 0.103(8) 0.146(11) -0.046(8) 0.016(6) 0.013(6)
C60 0.067(5) 0.073(6) 0.118(8) -0.025(6) 0.006(5) 0.012(4)
C61 0.077(5) 0.063(5) 0.065(5) -0.029(4) -0.012(4) 0.006(4)
C62 0.113(9) 0.163(12) 0.089(7) -0.032(8) -0.042(7) -0.040(9)
C63 0.142(9) 0.168(10) 0.136(9) -0.043(7) -0.047(7) -0.033(7)
C64 0.152(9) 0.154(9) 0.103(7) -0.058(7) -0.027(7) -0.008(7)
C65 0.134(8) 0.123(8) 0.092(6) -0.036(6) 0.000(6) 0.021(6)
C66 0.101(6) 0.113(7) 0.072(5) -0.030(5) -0.009(5) 0.021(5)
C67 0.055(4) 0.053(4) 0.088(5) -0.033(4) -0.004(4) 0.003(3)
C68 0.122(9) 0.061(5) 0.108(8) -0.037(5) -0.021(7) -0.006(5)
C69 0.135(11) 0.049(5) 0.160(12) -0.033(6) -0.021(9) -0.008(6)
C70 0.112(9) 0.085(8) 0.192(15) -0.081(9) -0.021(9) -0.014(7)
C71 0.097(7) 0.090(7) 0.143(10) -0.076(7) -0.015(7) -0.014(6)
C72 0.072(5) 0.072(5) 0.104(7) -0.057(5) -0.013(5) -0.002(4)
P1 0.0497(8) 0.0377(7) 0.0502(8) -0.0242(6) -0.0058(6) -0.0032(6)
P2 0.0473(8) 0.0446(8) 0.0618(9) -0.0297(7) -0.0092(7) -0.0025(7)
P3 0.0493(8) 0.0425(8) 0.0597(9) -0.0264(7) -0.0052(7) -0.0077(7)
P4 0.0452(8) 0.0493(9) 0.0547(9) -0.0271(7) -0.0078(7) -0.0062(7)
P5 0.0598(9) 0.0378(8) 0.0581(9) -0.0263(7) -0.0098(7) -0.0049(7)
P6 0.0479(8) 0.0491(9) 0.0611(10) -0.0255(8) -0.0080(7) -0.0006(7)
Pt1 0.04670(14) 0.03717(13) 0.05077(14) -0.02418(10) -0.00598(10) -0.00405(10)
Pt2 0.04777(14) 0.04262(14) 0.04943(14) -0.02332(11) -0.00707(10) -0.00717(10)
Pt3 0.05432(15) 0.03922(14) 0.05731(16) -0.02792(12) -0.00772(12) -0.00375(11)
Pt4 0.04435(14) 0.04487(15) 0.05326(15) -0.02545(11) -0.00640(11) -0.00304(10)
S1 0.0623(9) 0.0385(8) 0.0615(9) -0.0221(7) -0.0020(7) -0.0092(7)
S2 0.0560(9) 0.0646(11) 0.0775(11) -0.0480(9) -0.0040(8) -0.0040(8)
S3 0.0470(8) 0.0569(9) 0.0765(11) -0.0351(8) -0.0097(7) -0.0064(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.385(9) . ?
C1 C2 1.397(10) . ?
C1 P1 1.823(6) . ?
C2 C3 1.371(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.346(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.369(12) . ?
C7 C12 1.376(12) . ?
C7 P2 1.817(8) . ?
C8 C9 1.422(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.340(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.366(12) . ?
C13 C14 1.403(12) . ?
C13 P3 1.830(7) . ?
C14 C15 1.365(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.356(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.355(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(14) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.373(11) . ?
C19 C20 1.385(10) . ?
C19 P4 1.831(7) . ?
C20 C21 1.352(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.357(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.380(13) . ?
C25 C30 1.389(13) . ?
C25 P4 1.817(7) . ?
C26 C27 1.377(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.315(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.400(15) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.384(10) . ?
C31 C36 1.404(10) . ?
C31 P4 1.809(7) . ?
C32 C33 1.379(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.353(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.404(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.383(11) . ?
C37 C38 1.399(10) . ?
C37 P5 1.825(7) . ?
C38 C39 1.371(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.355(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(14) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.368(9) . ?
C43 C44 1.391(11) . ?
C43 P5 1.839(7) . ?
C44 C45 1.414(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.367(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.346(13) . ?
C46 H46 0.9300 . ?
C47 C48 1.384(11) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.364(11) . ?
C49 C54 1.384(12) . ?
C49 P5 1.848(7) . ?
C50 C51 1.379(13) . ?
C50 H50 0.9300 . ?
C51 C52 1.350(17) . ?
C51 H51 0.9300 . ?
C52 C53 1.385(16) . ?
C52 H52 0.9300 . ?
C53 C54 1.382(13) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.371(11) . ?
C55 C56 1.378(11) . ?
C55 P6 1.824(7) . ?
C56 C57 1.388(12) . ?
C56 H56 0.9300 . ?
C57 C58 1.352(13) . ?
C57 H57 0.9300 . ?
C58 C59 1.349(15) . ?
C58 H58 0.9300 . ?
C59 C60 1.381(14) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.364(14) . ?
C61 C66 1.368(13) . ?
C61 P6 1.819(8) . ?
C62 C63 1.404(13) . ?
C62 H62 0.9300 . ?
C63 C64 1.364(14) . ?
C63 H63 0.9300 . ?
C64 C65 1.365(19) . ?
C64 H64 0.9300 . ?
C65 C66 1.375(16) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.373(13) . ?
C67 C72 1.399(12) . ?
C67 P6 1.841(8) . ?
C68 C69 1.384(14) . ?
C68 H68 0.9300 . ?
C69 C70 1.373(18) . ?
C69 H69 0.9300 . ?
C70 C71 1.373(18) . ?
C70 H70 0.9300 . ?
C71 C72 1.362(12) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
P1 S1 2.036(2) . ?
P1 Pt4 2.2254(16) . ?
P1 Pt1 2.2889(15) . ?
P1 Pt2 2.8287(16) . ?
P2 S2 2.041(2) . ?
P2 Pt2 2.2353(16) . ?
P2 Pt1 2.2753(16) . ?
P2 Pt3 2.8728(16) . ?
P3 S3 2.036(2) . ?
P3 Pt3 2.2369(17) . ?
P3 Pt1 2.2928(16) . ?
P3 Pt4 2.8568(16) . ?
P4 Pt2 2.2295(17) . ?
P5 Pt3 2.2328(15) . ?
P6 Pt4 2.2302(17) . ?
Pt1 Pt3 2.6693(3) . ?
Pt1 Pt2 2.6839(4) . ?
Pt1 Pt4 2.6917(4) . ?
Pt2 S1 2.3951(17) . ?
Pt3 S2 2.3785(19) . ?
Pt4 S3 2.3990(17) . ?

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
C6 C1 C2 118.7(7) . . ?
C6 C1 P1 123.2(6) . . ?
C2 C1 P1 118.0(5) . . ?
C3 C2 C1 121.0(7) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.3(8) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.1(8) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.5(8) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C12 118.6(8) . . ?
C8 C7 P2 120.7(7) . . ?
C12 C7 P2 120.5(6) . . ?
C7 C8 C9 120.9(11) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 117.8(11) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C11 C10 C9 121.7(10) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 120.0(12) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.8(10) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C18 C13 C14 118.1(8) . . ?
C18 C13 P3 123.0(7) . . ?
C14 C13 P3 118.6(7) . . ?
C15 C14 C13 120.7(10) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.2(12) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.2(11) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.5(12) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.1(11) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C24 C19 C20 118.1(7) . . ?
C24 C19 P4 123.4(6) . . ?
C20 C19 P4 118.3(6) . . ?
C21 C20 C19 121.3(8) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.6(9) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 120.5(8) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 118.9(9) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C19 C24 C23 120.6(9) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 118.0(9) . . ?
C26 C25 P4 119.2(7) . . ?
C30 C25 P4 122.6(7) . . ?
C27 C26 C25 120.2(11) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 121.6(12) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 118.3(11) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 C30 123.0(13) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C25 C30 C29 118.9(12) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C36 118.0(7) . . ?
C32 C31 P4 123.0(5) . . ?
C36 C31 P4 119.0(5) . . ?
C33 C32 C31 121.6(8) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 120.0(8) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.9(8) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 121.1(8) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 119.4(7) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C42 C37 C38 117.8(7) . . ?
C42 C37 P5 122.8(6) . . ?
C38 C37 P5 119.4(5) . . ?
C39 C38 C37 120.3(7) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 121.5(8) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 119.3(9) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C42 120.2(9) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.8(9) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C48 C43 C44 120.8(7) . . ?
C48 C43 P5 122.1(6) . . ?
C44 C43 P5 117.0(5) . . ?
C43 C44 C45 117.1(8) . . ?
C43 C44 H44 121.4 . . ?
C45 C44 H44 121.4 . . ?
C46 C45 C44 120.9(9) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C45 120.8(8) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.0(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 120.4(8) . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C54 119.7(8) . . ?
C50 C49 P5 122.5(7) . . ?
C54 C49 P5 117.7(6) . . ?
C49 C50 C51 120.9(10) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 120.1(11) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 119.7(10) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 120.6(11) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C49 118.9(10) . . ?
C53 C54 H54 120.5 . . ?
C49 C54 H54 120.5 . . ?
C60 C55 C56 117.4(8) . . ?
C60 C55 P6 122.8(7) . . ?
C56 C55 P6 119.7(6) . . ?
C55 C56 C57 121.2(9) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C58 C57 C56 119.9(10) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C59 C58 C57 119.8(9) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 120.9(10) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C55 C60 C59 120.8(10) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C66 119.1(10) . . ?
C62 C61 P6 123.3(8) . . ?
C66 C61 P6 117.5(8) . . ?
C61 C62 C63 121.8(13) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C64 C63 C62 116.2(14) . . ?
C64 C63 H63 121.9 . . ?
C62 C63 H63 121.9 . . ?
C63 C64 C65 123.4(14) . . ?
C63 C64 H64 118.3 . . ?
C65 C64 H64 118.3 . . ?
C64 C65 C66 118.3(14) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 H65 120.9 . . ?
C61 C66 C65 120.9(12) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C68 C67 C72 118.4(8) . . ?
C68 C67 P6 123.9(7) . . ?
C72 C67 P6 117.5(6) . . ?
C67 C68 C69 120.1(11) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.2(12) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C71 C70 C69 120.7(11) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C72 C71 C70 118.9(12) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
C71 C72 C67 121.8(10) . . ?
C71 C72 H72 119.1 . . ?
C67 C72 H72 119.1 . . ?
C1 P1 S1 108.6(2) . . ?
C1 P1 Pt4 114.4(2) . . ?
S1 P1 Pt4 128.08(9) . . ?
C1 P1 Pt1 113.0(2) . . ?
S1 P1 Pt1 114.80(8) . . ?
Pt4 P1 Pt1 73.19(5) . . ?
C1 P1 Pt2 113.0(2) . . ?
S1 P1 Pt2 56.18(6) . . ?
Pt4 P1 Pt2 124.14(6) . . ?
Pt1 P1 Pt2 62.21(4) . . ?
C7 P2 S2 107.0(3) . . ?
C7 P2 Pt2 117.6(2) . . ?
S2 P2 Pt2 126.55(10) . . ?
C7 P2 Pt1 116.2(3) . . ?
S2 P2 Pt1 112.50(9) . . ?
Pt2 P2 Pt1 73.02(5) . . ?
C7 P2 Pt3 113.8(3) . . ?
S2 P2 Pt3 54.79(6) . . ?
Pt2 P2 Pt3 121.93(7) . . ?
Pt1 P2 Pt3 61.17(4) . . ?
C13 P3 S3 108.2(3) . . ?
C13 P3 Pt3 117.0(3) . . ?
S3 P3 Pt3 129.01(10) . . ?
C13 P3 Pt1 108.3(2) . . ?
S3 P3 Pt1 115.22(9) . . ?
Pt3 P3 Pt1 72.20(5) . . ?
C13 P3 Pt4 110.9(2) . . ?
S3 P3 Pt4 55.73(6) . . ?
Pt3 P3 Pt4 121.29(7) . . ?
Pt1 P3 Pt4 61.89(4) . . ?
C31 P4 C25 106.7(3) . . ?
C31 P4 C19 102.5(3) . . ?
C25 P4 C19 103.6(3) . . ?
C31 P4 Pt2 111.5(2) . . ?
C25 P4 Pt2 115.7(3) . . ?
C19 P4 Pt2 115.6(2) . . ?
C37 P5 C43 103.9(3) . . ?
C37 P5 C49 103.9(3) . . ?
C43 P5 C49 102.4(3) . . ?
C37 P5 Pt3 113.0(2) . . ?
C43 P5 Pt3 115.3(2) . . ?
C49 P5 Pt3 116.8(2) . . ?
C61 P6 C55 105.9(4) . . ?
C61 P6 C67 103.2(4) . . ?
C55 P6 C67 101.2(3) . . ?
C61 P6 Pt4 111.9(3) . . ?
C55 P6 Pt4 115.7(3) . . ?
C67 P6 Pt4 117.5(3) . . ?
P2 Pt1 P1 119.62(6) . . ?
P2 Pt1 P3 120.70(6) . . ?
P1 Pt1 P3 119.66(6) . . ?
P2 Pt1 Pt3 70.53(4) . . ?
P1 Pt1 Pt3 159.72(4) . . ?
P3 Pt1 Pt3 52.93(4) . . ?
P2 Pt1 Pt2 52.80(4) . . ?
P1 Pt1 Pt2 68.81(4) . . ?
P3 Pt1 Pt2 162.69(4) . . ?
Pt3 Pt1 Pt2 113.497(12) . . ?
P2 Pt1 Pt4 161.72(5) . . ?
P1 Pt1 Pt4 52.32(4) . . ?
P3 Pt1 Pt4 69.41(4) . . ?
Pt3 Pt1 Pt4 112.216(12) . . ?
Pt2 Pt1 Pt4 112.681(12) . . ?
P4 Pt2 P2 108.83(6) . . ?
P4 Pt2 S1 104.59(6) . . ?
P2 Pt2 S1 145.76(6) . . ?
P4 Pt2 Pt1 158.86(4) . . ?
P2 Pt2 Pt1 54.17(4) . . ?
S1 Pt2 Pt1 91.59(4) . . ?
P4 Pt2 P1 149.42(5) . . ?
P2 Pt2 P1 101.70(5) . . ?
S1 Pt2 P1 44.94(5) . . ?
Pt1 Pt2 P1 48.98(3) . . ?
P5 Pt3 P3 114.76(6) . . ?
P5 Pt3 S2 99.67(6) . . ?
P3 Pt3 S2 145.25(6) . . ?
P5 Pt3 Pt1 163.93(5) . . ?
P3 Pt3 Pt1 54.87(4) . . ?
S2 Pt3 Pt1 90.52(4) . . ?
P5 Pt3 P2 144.01(6) . . ?
P3 Pt3 P2 101.23(5) . . ?
S2 Pt3 P2 44.52(5) . . ?
Pt1 Pt3 P2 48.31(3) . . ?
P1 Pt4 P6 110.12(6) . . ?
P1 Pt4 S3 145.98(6) . . ?
P6 Pt4 S3 103.70(6) . . ?
P1 Pt4 Pt1 54.49(4) . . ?
P6 Pt4 Pt1 160.58(5) . . ?
S3 Pt4 Pt1 91.68(4) . . ?
P1 Pt4 P3 101.69(5) . . ?
P6 Pt4 P3 148.18(6) . . ?
S3 Pt4 P3 44.52(5) . . ?
Pt1 Pt4 P3 48.70(3) . . ?
P1 S1 Pt2 78.88(7) . . ?
P2 S2 Pt3 80.69(8) . . ?
P3 S3 Pt4 79.75(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.7(11) . . . . ?
P1 C1 C2 C3 -176.7(6) . . . . ?
C1 C2 C3 C4 0.1(12) . . . . ?
C2 C3 C4 C5 0.5(13) . . . . ?
C3 C4 C5 C6 -0.4(14) . . . . ?
C2 C1 C6 C5 0.8(11) . . . . ?
P1 C1 C6 C5 176.6(6) . . . . ?
C4 C5 C6 C1 -0.3(13) . . . . ?
C12 C7 C8 C9 0.3(15) . . . . ?
P2 C7 C8 C9 174.9(9) . . . . ?
C7 C8 C9 C10 1.8(19) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C8 C7 C12 C11 -1.4(15) . . . . ?
P2 C7 C12 C11 -176.0(8) . . . . ?
C10 C11 C12 C7 0.5(19) . . . . ?
C18 C13 C14 C15 1.4(15) . . . . ?
P3 C13 C14 C15 175.0(8) . . . . ?
C13 C14 C15 C16 -0.1(17) . . . . ?
C14 C15 C16 C17 -0.7(19) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C14 C13 C18 C17 -1.8(16) . . . . ?
P3 C13 C18 C17 -175.2(9) . . . . ?
C16 C17 C18 C13 1(2) . . . . ?
C24 C19 C20 C21 2.9(13) . . . . ?
P4 C19 C20 C21 177.9(7) . . . . ?
C19 C20 C21 C22 -1.2(15) . . . . ?
C20 C21 C22 C23 -1.0(18) . . . . ?
C21 C22 C23 C24 1.2(19) . . . . ?
C20 C19 C24 C23 -2.6(14) . . . . ?
P4 C19 C24 C23 -177.3(8) . . . . ?
C22 C23 C24 C19 0.6(18) . . . . ?
C30 C25 C26 C27 0.1(15) . . . . ?
P4 C25 C26 C27 -174.9(8) . . . . ?
C25 C26 C27 C28 -1.8(18) . . . . ?
C26 C27 C28 C29 3(2) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C26 C25 C30 C29 0.9(17) . . . . ?
P4 C25 C30 C29 175.7(10) . . . . ?
C28 C29 C30 C25 0(2) . . . . ?
C36 C31 C32 C33 -1.1(12) . . . . ?
P4 C31 C32 C33 179.7(7) . . . . ?
C31 C32 C33 C34 2.3(13) . . . . ?
C32 C33 C34 C35 -2.3(14) . . . . ?
C33 C34 C35 C36 1.2(14) . . . . ?
C34 C35 C36 C31 0.0(13) . . . . ?
C32 C31 C36 C35 0.0(11) . . . . ?
P4 C31 C36 C35 179.2(6) . . . . ?
C42 C37 C38 C39 1.6(12) . . . . ?
P5 C37 C38 C39 178.7(6) . . . . ?
C37 C38 C39 C40 -0.8(13) . . . . ?
C38 C39 C40 C41 0.6(16) . . . . ?
C39 C40 C41 C42 -1.2(19) . . . . ?
C38 C37 C42 C41 -2.2(15) . . . . ?
P5 C37 C42 C41 -179.2(9) . . . . ?
C40 C41 C42 C37 2.1(19) . . . . ?
C48 C43 C44 C45 1.1(13) . . . . ?
P5 C43 C44 C45 -175.8(8) . . . . ?
C43 C44 C45 C46 -0.7(16) . . . . ?
C44 C45 C46 C47 -0.5(18) . . . . ?
C45 C46 C47 C48 1.3(16) . . . . ?
C44 C43 C48 C47 -0.4(13) . . . . ?
P5 C43 C48 C47 176.4(7) . . . . ?
C46 C47 C48 C43 -0.9(14) . . . . ?
C54 C49 C50 C51 2.3(13) . . . . ?
P5 C49 C50 C51 178.3(7) . . . . ?
C49 C50 C51 C52 -2.1(16) . . . . ?
C50 C51 C52 C53 1.0(18) . . . . ?
C51 C52 C53 C54 -0.3(18) . . . . ?
C52 C53 C54 C49 0.5(15) . . . . ?
C50 C49 C54 C53 -1.5(12) . . . . ?
P5 C49 C54 C53 -177.7(7) . . . . ?
C60 C55 C56 C57 2.2(14) . . . . ?
P6 C55 C56 C57 178.4(8) . . . . ?
C55 C56 C57 C58 -0.6(16) . . . . ?
C56 C57 C58 C59 -0.8(18) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C56 C55 C60 C59 -2.5(16) . . . . ?
P6 C55 C60 C59 -178.6(10) . . . . ?
C58 C59 C60 C55 1(2) . . . . ?
C66 C61 C62 C63 4(2) . . . . ?
P6 C61 C62 C63 -178.8(11) . . . . ?
C61 C62 C63 C64 -2(2) . . . . ?
C62 C63 C64 C65 -3(3) . . . . ?
C63 C64 C65 C66 5(3) . . . . ?
C62 C61 C66 C65 -1.0(18) . . . . ?
P6 C61 C66 C65 -178.7(10) . . . . ?
C64 C65 C66 C61 -3(2) . . . . ?
C72 C67 C68 C69 -0.4(16) . . . . ?
P6 C67 C68 C69 174.7(9) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C68 C69 C70 C71 -1(2) . . . . ?
C69 C70 C71 C72 1(2) . . . . ?
C70 C71 C72 C67 -0.8(16) . . . . ?
C68 C67 C72 C71 0.5(14) . . . . ?
P6 C67 C72 C71 -174.9(8) . . . . ?
C6 C1 P1 S1 23.3(6) . . . . ?
C2 C1 P1 S1 -160.9(5) . . . . ?
C6 C1 P1 Pt4 -126.9(6) . . . . ?
C2 C1 P1 Pt4 49.0(6) . . . . ?
C6 C1 P1 Pt1 151.9(5) . . . . ?
C2 C1 P1 Pt1 -32.2(6) . . . . ?
C6 C1 P1 Pt2 83.6(6) . . . . ?
C2 C1 P1 Pt2 -100.5(5) . . . . ?
C8 C7 P2 S2 45.2(8) . . . . ?
C12 C7 P2 S2 -140.3(7) . . . . ?
C8 C7 P2 Pt2 -104.5(7) . . . . ?
C12 C7 P2 Pt2 70.1(8) . . . . ?
C8 C7 P2 Pt1 171.9(7) . . . . ?
C12 C7 P2 Pt1 -13.6(8) . . . . ?
C8 C7 P2 Pt3 103.6(7) . . . . ?
C12 C7 P2 Pt3 -81.9(7) . . . . ?
C18 C13 P3 S3 -26.6(9) . . . . ?
C14 C13 P3 S3 160.1(6) . . . . ?
C18 C13 P3 Pt3 177.8(7) . . . . ?
C14 C13 P3 Pt3 4.5(7) . . . . ?
C18 C13 P3 Pt1 99.0(8) . . . . ?
C14 C13 P3 Pt1 -74.4(7) . . . . ?
C18 C13 P3 Pt4 32.8(9) . . . . ?
C14 C13 P3 Pt4 -140.5(6) . . . . ?
C32 C31 P4 C25 -74.3(7) . . . . ?
C36 C31 P4 C25 106.6(6) . . . . ?
C32 C31 P4 C19 34.2(7) . . . . ?
C36 C31 P4 C19 -144.9(6) . . . . ?
C32 C31 P4 Pt2 158.5(6) . . . . ?
C36 C31 P4 Pt2 -20.6(6) . . . . ?
C26 C25 P4 C31 -163.6(7) . . . . ?
C30 C25 P4 C31 21.6(9) . . . . ?
C26 C25 P4 C19 88.7(7) . . . . ?
C30 C25 P4 C19 -86.1(8) . . . . ?
C26 C25 P4 Pt2 -38.9(8) . . . . ?
C30 C25 P4 Pt2 146.3(7) . . . . ?
C24 C19 P4 C31 -126.6(7) . . . . ?
C20 C19 P4 C31 58.7(7) . . . . ?
C24 C19 P4 C25 -15.8(8) . . . . ?
C20 C19 P4 C25 169.6(6) . . . . ?
C24 C19 P4 Pt2 111.8(7) . . . . ?
C20 C19 P4 Pt2 -62.8(6) . . . . ?
C42 C37 P5 C43 9.9(8) . . . . ?
C38 C37 P5 C43 -167.1(6) . . . . ?
C42 C37 P5 C49 -96.8(8) . . . . ?
C38 C37 P5 C49 86.2(6) . . . . ?
C42 C37 P5 Pt3 135.7(7) . . . . ?
C38 C37 P5 Pt3 -41.3(6) . . . . ?
C48 C43 P5 C37 -85.1(7) . . . . ?
C44 C43 P5 C37 91.8(7) . . . . ?
C48 C43 P5 C49 22.8(7) . . . . ?
C44 C43 P5 C49 -160.3(7) . . . . ?
C48 C43 P5 Pt3 150.7(6) . . . . ?
C44 C43 P5 Pt3 -32.4(7) . . . . ?
C50 C49 P5 C37 5.1(7) . . . . ?
C54 C49 P5 C37 -178.8(6) . . . . ?
C50 C49 P5 C43 -102.8(7) . . . . ?
C54 C49 P5 C43 73.3(6) . . . . ?
C50 C49 P5 Pt3 130.2(6) . . . . ?
C54 C49 P5 Pt3 -53.7(6) . . . . ?
C62 C61 P6 C55 -1.3(11) . . . . ?
C66 C61 P6 C55 176.3(8) . . . . ?
C62 C61 P6 C67 -107.2(10) . . . . ?
C66 C61 P6 C67 70.4(8) . . . . ?
C62 C61 P6 Pt4 125.6(9) . . . . ?
C66 C61 P6 Pt4 -56.8(8) . . . . ?
C60 C55 P6 C61 -74.6(8) . . . . ?
C56 C55 P6 C61 109.4(7) . . . . ?
C60 C55 P6 C67 32.7(9) . . . . ?
C56 C55 P6 C67 -143.3(7) . . . . ?
C60 C55 P6 Pt4 160.9(7) . . . . ?
C56 C55 P6 Pt4 -15.1(7) . . . . ?
C68 C67 P6 C61 8.7(9) . . . . ?
C72 C67 P6 C61 -176.2(7) . . . . ?
C68 C67 P6 C55 -100.8(8) . . . . ?
C72 C67 P6 C55 74.4(7) . . . . ?
C68 C67 P6 Pt4 132.3(8) . . . . ?
C72 C67 P6 Pt4 -52.6(7) . . . . ?

_refine_diff_density_max         2.582
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-2

_shelx_res_file                  
;
TITL 20180108 in P-1 #2
REM reset to P-1 #2
CELL 1.54184 15.040582 15.432215 18.080193 67.5107 79.6002 78.1335
ZERR 2 0.000304 0.000316 0.000367 0.0019 0.0017 0.0017
LATT 1
SFAC C H P Pt S
UNIT 144 120 12 8 6
DFIX 1.37 C62 C63
DFIX 1.37 C63 C64
ISOR 0.01 0.02 C63 C64 C65 C66

L.S. 5 0 92
PLAN  20
SIZE 0.073 0.0816 0.2124
MPLA C1 C2 C3 C4 C5 C6
MPLA C7 C8 C9 C10 C11 C12
MPLA C13 C14 C15 C16 C17 C18
MPLA C19 C20 C21 C22 C23 C24
MPLA C25 C26 C27 C28 C29 C30
MPLA C31 C32 C33 C34 C35 C36
MPLA C37 C38 C39 C40 C41 C42
MPLA C43 C44 C45 C46 C47 C48
MPLA C49 C50 C51 C52 C53 C54
MPLA C55 C56 C57 C58 C59 C60
MPLA C61 C62 C63 C64 C65 C66
MPLA C67 C68 C69 C70 C71 C72
bond $h
conf
ABIN
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.053700    4.648200
FVAR       1.49400
C1    1    0.378805    0.484047    0.431148    11.00000    0.04812    0.05484 =
         0.05720   -0.03394   -0.01096    0.00150
C2    1    0.358358    0.400670    0.493579    11.00000    0.05629    0.05442 =
         0.06328   -0.02537   -0.00494   -0.00094
AFIX  43
H2    2    0.349006    0.350125    0.481375    11.00000   -1.20000
AFIX   0
C3    1    0.351865    0.392230    0.572592    11.00000    0.06218    0.08374 =
         0.06091   -0.02393   -0.00602   -0.00317
AFIX  43
H3    2    0.338285    0.336396    0.613751    11.00000   -1.20000
AFIX   0
C4    1    0.365634    0.467121    0.590314    11.00000    0.07320    0.10395 =
         0.05531   -0.04655   -0.00942   -0.00531
AFIX  43
H4    2    0.361664    0.461221    0.643915    11.00000   -1.20000
AFIX   0
C5    1    0.384748    0.548870    0.531776    11.00000    0.07182    0.10585 =
         0.09306   -0.07453   -0.01333   -0.00617
AFIX  43
H5    2    0.393484    0.598769    0.545182    11.00000   -1.20000
AFIX   0
C6    1    0.391516    0.558914    0.450506    11.00000    0.06552    0.06290 =
         0.07086   -0.03997   -0.00955   -0.01074
AFIX  43
H6    2    0.404440    0.615431    0.409970    11.00000   -1.20000
AFIX   0
C7    1    0.640938    0.225334    0.364744    11.00000    0.07093    0.05167 =
         0.07882   -0.03051   -0.02401    0.00053
C8    1    0.728999    0.183922    0.351619    11.00000    0.07572    0.07958 =
         0.11160   -0.03583   -0.03251    0.02235
AFIX  43
H8    2    0.754768    0.190730    0.299284    11.00000   -1.20000
AFIX   0
C9    1    0.781652    0.130632    0.416869    11.00000    0.09202    0.11161 =
         0.16572   -0.06105   -0.06621    0.02486
AFIX  43
H9    2    0.842046    0.103925    0.407962    11.00000   -1.20000
AFIX   0
C10   1    0.740380    0.119871    0.493551    11.00000    0.13957    0.11205 =
         0.12099   -0.05330   -0.08412    0.03567
AFIX  43
H10   2    0.772764    0.082938    0.537179    11.00000   -1.20000
AFIX   0
C11   1    0.654704    0.161238    0.507010    11.00000    0.14783    0.11623 =
         0.08795   -0.05332   -0.05313    0.01714
AFIX  43
H11   2    0.628928    0.154244    0.559377    11.00000   -1.20000
AFIX   0
C12   1    0.604218    0.214710    0.442621    11.00000    0.08922    0.08433 =
         0.08509   -0.04403   -0.02985    0.01140
AFIX  43
H12   2    0.544932    0.243610    0.452367    11.00000   -1.20000
AFIX   0
C13   1    0.301862    0.178105    0.430414    11.00000    0.07572    0.04406 =
         0.05870   -0.01737   -0.00610   -0.01936
C14   1    0.369695    0.100982    0.461353    11.00000    0.08725    0.07669 =
         0.08900   -0.02953   -0.02179   -0.00264
AFIX  43
H14   2    0.419862    0.087250    0.427042    11.00000   -1.20000
AFIX   0
C15   1    0.362901    0.045870    0.541238    11.00000    0.12592    0.09243 =
         0.07800   -0.00705   -0.02698   -0.01768
AFIX  43
H15   2    0.408298   -0.005123    0.560966    11.00000   -1.20000
AFIX   0
C16   1    0.290193    0.065209    0.591936    11.00000    0.15761    0.10029 =
         0.07112   -0.02192   -0.01078   -0.05681
AFIX  43
H16   2    0.285573    0.027028    0.646213    11.00000   -1.20000
AFIX   0
C17   1    0.224232    0.139962    0.563814    11.00000    0.14533    0.10117 =
         0.06857   -0.01996    0.01414   -0.01727
AFIX  43
H17   2    0.174662    0.152880    0.598996    11.00000   -1.20000
AFIX   0
C18   1    0.230074    0.197506    0.482776    11.00000    0.11684    0.07952 =
         0.07068   -0.01385    0.01551   -0.00724
AFIX  43
H18   2    0.185027    0.249301    0.464180    11.00000   -1.20000
AFIX   0
C19   1    0.697936    0.630640    0.171910    11.00000    0.05725    0.05510 =
         0.05827   -0.02961   -0.00156   -0.01082
C20   1    0.632727    0.707689    0.139089    11.00000    0.07236    0.05677 =
         0.07089   -0.02784   -0.01377   -0.00204
AFIX  43
H20   2    0.584294    0.699050    0.118396    11.00000   -1.20000
AFIX   0
C21   1    0.638070    0.795221    0.136529    11.00000    0.09579    0.05092 =
         0.09586   -0.03131   -0.01280   -0.00476
AFIX  43
H21   2    0.594050    0.846050    0.113288    11.00000   -1.20000
AFIX   0
C22   1    0.707095    0.809539    0.167571    11.00000    0.11814    0.05927 =
         0.12637   -0.05498   -0.01277   -0.01197
AFIX  43
H22   2    0.710538    0.870242    0.164717    11.00000   -1.20000
AFIX   0
C23   1    0.771711    0.735256    0.203065    11.00000    0.12183    0.08426 =
         0.14042   -0.06083   -0.03688   -0.02907
AFIX  43
H23   2    0.818387    0.744755    0.225284    11.00000   -1.20000
AFIX   0
C24   1    0.766314    0.644608    0.205345    11.00000    0.07674    0.06669 =
         0.10492   -0.03988   -0.02611   -0.01178
AFIX  43
H24   2    0.809462    0.593470    0.229737    11.00000   -1.20000
AFIX   0
C25   1    0.791370    0.440455    0.204348    11.00000    0.06025    0.04960 =
         0.08703   -0.03358   -0.02357   -0.00367
C26   1    0.802639    0.394473    0.284920    11.00000    0.06898    0.10266 =
         0.10232   -0.03610   -0.02889    0.00547
AFIX  43
H26   2    0.753560    0.397295    0.323851    11.00000   -1.20000
AFIX   0
C27   1    0.886293    0.344415    0.307899    11.00000    0.10866    0.10332 =
         0.14469   -0.04015   -0.07312    0.00772
AFIX  43
H27   2    0.893279    0.315325    0.362459    11.00000   -1.20000
AFIX   0
C28   1    0.959391    0.336457    0.252362    11.00000    0.06060    0.10779 =
         0.16326   -0.05798   -0.04492    0.01340
AFIX  43
H28   2    1.014903    0.300387    0.268529    11.00000   -1.20000
AFIX   0
C29   1    0.949129    0.381118    0.175547    11.00000    0.06654    0.16887 =
         0.16993   -0.07777   -0.00503    0.02993
AFIX  43
H29   2    0.999115    0.377163    0.137683    11.00000   -1.20000
AFIX   0
C30   1    0.866387    0.434343    0.148182    11.00000    0.05888    0.13071 =
         0.12037   -0.06534   -0.00514    0.02091
AFIX  43
H30   2    0.861723    0.465085    0.093334    11.00000   -1.20000
AFIX   0
C31   1    0.680341    0.533514    0.071212    11.00000    0.05268    0.05019 =
         0.06137   -0.03127   -0.00817   -0.00220
C32   1    0.731243    0.594439    0.008827    11.00000    0.07817    0.05879 =
         0.06558   -0.02929    0.00326   -0.01950
AFIX  43
H32   2    0.768589    0.627416    0.020682    11.00000   -1.20000
AFIX   0
C33   1    0.727903    0.607413   -0.070514    11.00000    0.09773    0.06034 =
         0.05738   -0.01674    0.00659   -0.01324
AFIX  43
H33   2    0.764385    0.646991   -0.111287    11.00000   -1.20000
AFIX   0
C34   1    0.670517    0.561735   -0.089351    11.00000    0.09664    0.07016 =
         0.05580   -0.02824   -0.00862    0.00540
AFIX  43
H34   2    0.666621    0.572206   -0.142933    11.00000   -1.20000
AFIX   0
C35   1    0.619840    0.501640   -0.029848    11.00000    0.08628    0.07786 =
         0.06195   -0.03907   -0.01301   -0.00946
AFIX  43
H35   2    0.582090    0.470175   -0.042985    11.00000   -1.20000
AFIX   0
C36   1    0.623307    0.485998    0.051420    11.00000    0.06392    0.06293 =
         0.05720   -0.02828   -0.00710   -0.00849
AFIX  43
H36   2    0.588132    0.444522    0.091799    11.00000   -1.20000
AFIX   0
C37   1    0.496699    0.142155    0.089867    11.00000    0.06310    0.05352 =
         0.05916   -0.03106   -0.00947   -0.00918
C38   1    0.509858    0.234675    0.040093    11.00000    0.07313    0.06035 =
         0.05611   -0.02545   -0.01438   -0.00823
AFIX  43
H38   2    0.480527    0.285443    0.055414    11.00000   -1.20000
AFIX   0
C39   1    0.565787    0.250845   -0.031158    11.00000    0.08526    0.07024 =
         0.06723   -0.02462   -0.01093   -0.02569
AFIX  43
H39   2    0.573194    0.312843   -0.063891    11.00000   -1.20000
AFIX   0
C40   1    0.610540    0.178625   -0.055025    11.00000    0.09384    0.09940 =
         0.07072   -0.03666    0.00628   -0.02291
AFIX  43
H40   2    0.648682    0.190900   -0.103327    11.00000   -1.20000
AFIX   0
C41   1    0.598953    0.086992   -0.007062    11.00000    0.14155    0.09295 =
         0.10394   -0.06154    0.02730   -0.00644
AFIX  43
H41   2    0.628463    0.037073   -0.023457    11.00000   -1.20000
AFIX   0
C42   1    0.543516    0.068780    0.065549    11.00000    0.10914    0.05465 =
         0.08167   -0.03275    0.00371   -0.00633
AFIX  43
H42   2    0.537686    0.006427    0.098380    11.00000   -1.20000
AFIX   0
C43   1    0.448106   -0.006302    0.239402    11.00000    0.06516    0.03779 =
         0.06539   -0.02745   -0.01042   -0.00602
C44   1    0.516984   -0.038463    0.289819    11.00000    0.08909    0.04913 =
         0.09165   -0.02738   -0.02761   -0.00229
AFIX  43
H44   2    0.546512    0.003518    0.298615    11.00000   -1.20000
AFIX   0
C45   1    0.540180   -0.137775    0.327132    11.00000    0.10251    0.05608 =
         0.11502   -0.02438   -0.04273    0.00583
AFIX  43
H45   2    0.586368   -0.161956    0.360811    11.00000   -1.20000
AFIX   0
C46   1    0.495592   -0.198688    0.314339    11.00000    0.09619    0.04547 =
         0.10264   -0.02237   -0.02102   -0.00430
AFIX  43
H46   2    0.512153   -0.263790    0.339053    11.00000   -1.20000
AFIX   0
C47   1    0.427995   -0.165550    0.266391    11.00000    0.08707    0.04304 =
         0.10275   -0.03686   -0.01414   -0.00608
AFIX  43
H47   2    0.397304   -0.207659    0.259024    11.00000   -1.20000
AFIX   0
C48   1    0.404163   -0.068802    0.228049    11.00000    0.07716    0.04608 =
         0.07792   -0.02864   -0.01372   -0.01112
AFIX  43
H48   2    0.358006   -0.046150    0.194370    11.00000   -1.20000
AFIX   0
C49   1    0.307613    0.137381    0.157900    11.00000    0.06424    0.03983 =
         0.07187   -0.02561   -0.01425   -0.00676
C50   1    0.291799    0.151179    0.081964    11.00000    0.08713    0.06280 =
         0.07783   -0.02467   -0.02868   -0.01083
AFIX  43
H50   2    0.340633    0.154942    0.041704    11.00000   -1.20000
AFIX   0
C51   1    0.204360    0.159623    0.064095    11.00000    0.10152    0.09840 =
         0.11667   -0.03519   -0.05006   -0.01629
AFIX  43
H51   2    0.194360    0.171072    0.011664    11.00000   -1.20000
AFIX   0
C52   1    0.133267    0.151304    0.122555    11.00000    0.07307    0.10968 =
         0.15950   -0.06404   -0.04357   -0.00378
AFIX  43
H52   2    0.074423    0.155970    0.110700    11.00000   -1.20000
AFIX   0
C53   1    0.148314    0.135790    0.200269    11.00000    0.06473    0.08472 =
         0.14892   -0.05817   -0.01139   -0.00953
AFIX  43
H53   2    0.099275    0.130313    0.240487    11.00000   -1.20000
AFIX   0
C54   1    0.235531    0.128372    0.218609    11.00000    0.07495    0.06825 =
         0.09853   -0.04622   -0.00896   -0.00613
AFIX  43
H54   2    0.245615    0.117503    0.270898    11.00000   -1.20000
AFIX   0
C55   1    0.037883    0.555071    0.342182    11.00000    0.04842    0.06830 =
         0.05545   -0.03258   -0.00519   -0.00244
C56   1    0.022646    0.464600    0.391105    11.00000    0.06894    0.06945 =
         0.09047   -0.03619    0.00366   -0.00620
AFIX  43
H56   2    0.066828    0.413263    0.389407    11.00000   -1.20000
AFIX   0
C57   1   -0.057462    0.448666    0.442896    11.00000    0.06821    0.09559 =
         0.10316   -0.03041    0.00820   -0.02373
AFIX  43
H57   2   -0.066874    0.387078    0.475142    11.00000   -1.20000
AFIX   0
C58   1   -0.121768    0.522862    0.446362    11.00000    0.05355    0.11121 =
         0.08538   -0.03225    0.00120    0.00235
AFIX  43
H58   2   -0.175831    0.512423    0.480513    11.00000   -1.20000
AFIX   0
C59   1   -0.107238    0.612103    0.400103    11.00000    0.06899    0.10291 =
         0.14597   -0.04643    0.01625    0.01333
AFIX  43
H59   2   -0.151404    0.663017    0.402912    11.00000   -1.20000
AFIX   0
C60   1   -0.027646    0.628810    0.348650    11.00000    0.06669    0.07313 =
         0.11790   -0.02458    0.00590    0.01181
AFIX  43
H60   2   -0.018378    0.690875    0.317994    11.00000   -1.20000
AFIX   0
C61   1    0.117030    0.609021    0.174789    11.00000    0.07678    0.06315 =
         0.06522   -0.02934   -0.01216    0.00572
C62   1    0.030722    0.617051    0.156897    11.00000    0.11255    0.16350 =
         0.08927   -0.03203   -0.04209   -0.03978
AFIX  43
H62   2   -0.016733    0.604698    0.198545    11.00000   -1.20000
AFIX   0
C63   1    0.011520    0.643444    0.077362    11.00000    0.14204    0.16801 =
         0.13589   -0.04268   -0.04743   -0.03323
AFIX  43
H63   2   -0.046972    0.647144    0.065219    11.00000   -1.20000
AFIX   0
C64   1    0.083577    0.663353    0.018903    11.00000    0.15191    0.15401 =
         0.10333   -0.05821   -0.02708   -0.00769
AFIX  43
H64   2    0.073662    0.678486   -0.034215    11.00000   -1.20000
AFIX   0
C65   1    0.169444    0.662227    0.034284    11.00000    0.13390    0.12320 =
         0.09212   -0.03611   -0.00023    0.02101
AFIX  43
H65   2    0.215609    0.681170   -0.007578    11.00000   -1.20000
AFIX   0
C66   1    0.185958    0.632355    0.113290    11.00000    0.10075    0.11330 =
         0.07183   -0.02969   -0.00882    0.02061
AFIX  43
H66   2    0.244779    0.627959    0.125066    11.00000   -1.20000
AFIX   0
C67   1    0.166066    0.683850    0.282073    11.00000    0.05498    0.05282 =
         0.08775   -0.03343   -0.00414    0.00287
C68   1    0.148206    0.771412    0.223150    11.00000    0.12230    0.06113 =
         0.10797   -0.03716   -0.02123   -0.00592
AFIX  43
H68   2    0.128973    0.776480    0.175383    11.00000   -1.20000
AFIX   0
C69   1    0.158802    0.852103    0.234787    11.00000    0.13548    0.04856 =
         0.15994   -0.03289   -0.02069   -0.00804
AFIX  43
H69   2    0.146162    0.911378    0.194995    11.00000   -1.20000
AFIX   0
C70   1    0.187927    0.844894    0.304924    11.00000    0.11242    0.08546 =
         0.19170   -0.08115   -0.02094   -0.01355
AFIX  43
H70   2    0.195690    0.899391    0.311971    11.00000   -1.20000
AFIX   0
C71   1    0.205708    0.758121    0.364750    11.00000    0.09709    0.09005 =
         0.14276   -0.07635   -0.01508   -0.01430
AFIX  43
H71   2    0.224508    0.753506    0.412554    11.00000   -1.20000
AFIX   0
C72   1    0.195363    0.678908    0.352944    11.00000    0.07235    0.07248 =
         0.10385   -0.05672   -0.01287   -0.00225
AFIX  43
H72   2    0.208116    0.619930    0.393075    11.00000   -1.20000
AFIX   0
P1    3    0.379995    0.491438    0.327931    11.00000    0.04970    0.03768 =
         0.05019   -0.02419   -0.00576   -0.00324
P2    3    0.577313    0.301348    0.280704    11.00000    0.04728    0.04461 =
         0.06182   -0.02969   -0.00917   -0.00247
P3    3    0.319603    0.255015    0.324623    11.00000    0.04927    0.04255 =
         0.05965   -0.02642   -0.00516   -0.00765
P4    3    0.682998    0.513989    0.176082    11.00000    0.04522    0.04931 =
         0.05474   -0.02709   -0.00778   -0.00618
P5    3    0.423787    0.122480    0.185391    11.00000    0.05975    0.03785 =
         0.05814   -0.02634   -0.00977   -0.00489
P6    3    0.145405    0.572851    0.277018    11.00000    0.04788    0.04910 =
         0.06114   -0.02555   -0.00801   -0.00060
PT1   4    0.426287    0.348048    0.312192    11.00000    0.04670    0.03717 =
         0.05077   -0.02418   -0.00598   -0.00405
PT2   4    0.558474    0.457873    0.251981    11.00000    0.04777    0.04262 =
         0.04943   -0.02332   -0.00707   -0.00717
PT3   4    0.444543    0.212311    0.250836    11.00000    0.05432    0.03922 =
         0.05731   -0.02792   -0.00772   -0.00375
PT4   4    0.257420    0.449437    0.305319    11.00000    0.04435    0.04487 =
         0.05326   -0.02545   -0.00640   -0.00304
S1    5    0.452064    0.596314    0.252843    11.00000    0.06231    0.03855 =
         0.06152   -0.02210   -0.00197   -0.00924
S2    5    0.598804    0.234128    0.199904    11.00000    0.05597    0.06456 =
         0.07748   -0.04795   -0.00400   -0.00397
S3    5    0.195866    0.326963    0.289145    11.00000    0.04696    0.05690 =
         0.07654   -0.03512   -0.00966   -0.00642
HKLF 4

REM  20180108 in P-1 #2
REM R1 =  0.0353 for   11588 Fo > 4sig(Fo)  and  0.0420 for all   13463 data
REM    766 parameters refined using     26 restraints

END

WGHT      0.0537      4.6594

REM Highest difference peak  2.582,  deepest hole -1.052,  1-sigma level  0.118
Q1    1   0.3771  0.2160  0.2568  11.00000  0.05    2.58
Q2    1   0.3778  0.3594  0.3027  11.00000  0.05    2.50
Q3    1   0.2601  0.4952  0.2640  11.00000  0.05    2.12
Q4    1   0.2020  0.4576  0.3013  11.00000  0.05    1.97
Q5    1   0.5026  0.4704  0.2540  11.00000  0.05    1.95
Q6    1   0.5582  0.4012  0.2533  11.00000  0.05    1.65
Q7    1   0.4394  0.3759  0.2636  11.00000  0.05    1.58
Q8    1   0.3167  0.4430  0.2925  11.00000  0.05    1.26
Q9    1   0.5429  0.4111  0.2967  11.00000  0.05    1.11
Q10   1   0.4560  0.2637  0.2080  11.00000  0.05    1.00
Q11   1   0.5057  0.2016  0.2507  11.00000  0.05    0.89
Q12   1   0.4193  0.2995  0.3598  11.00000  0.05    0.87
Q13   1   0.4915  0.3328  0.3006  11.00000  0.05    0.83
Q14   1   0.5645  0.4989  0.2027  11.00000  0.05    0.83
Q15   1   0.6196  0.4401  0.2553  11.00000  0.05    0.79
Q16   1   0.4371  0.1748  0.3068  11.00000  0.05    0.75
Q17   1   0.3270  0.4942  0.3035  11.00000  0.05    0.64
Q18   1   0.3266  0.2840  0.2673  11.00000  0.05    0.56
Q19   1   0.4404  0.5326  0.2837  11.00000  0.05    0.55
Q20   1   0.4447  0.5570  0.2309  11.00000  0.05    0.54
;
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    9    7   21      0.51      0.00
   10    7   21      0.02      0.00
   11    7   21     -0.27      0.00
   -5    8   21      0.91      0.00
   -4    8   21      0.33      0.00
   -3    8   21     -0.14      0.00
   -2    8   21     -0.18      0.00
   -1    8   21     -0.02      0.00
    8    8   21      0.11      0.00
    9    8   21      0.49      0.00
   10    8   21      0.18      0.00
   11    8   21     -0.29      0.00
   12    8   21     -0.08      0.00
   -5    9   21      0.89      0.00
   -4    9   21      0.72      0.00
   -3    9   21      0.53      0.00
   -2    9   21      0.31      0.00
   -1    9   21      0.02      0.00
    0    9   21      0.40      0.00
    7    9   21      0.22      0.00
    8    9   21     -0.16      0.00
    9    9   21      0.13      0.00
   10    9   21      0.02      0.00
   11    9   21     -0.48      0.00
   -4   10   21      0.28      0.00
   -3   10   21      0.69      0.00
   -2   10   21      0.82      0.00
   -1   10   21      0.26      0.00
    0   10   21      0.35      0.00
    1   10   21      0.88      0.00
    7   10   21      0.54      0.00
    8   10   21      0.16      0.00
    9   10   21      0.10      0.00
   10   10   21      0.03      0.00
   11   10   21     -0.47      0.00
   -3   11   21      0.45      0.00
   -2   11   21      0.98      0.00
   -1   11   21      0.52      0.00
    0   11   21      0.30      0.00
    1   11   21      0.84      0.00
    2   11   21      0.73      0.00
    3   11   21      0.06      0.00
    4   11   21     -0.18      0.00
    5   11   21     -0.08      0.00
    6   11   21      0.32      0.00
    7   11   21      0.84      0.00
    8   11   21      0.79      0.00
    9   11   21      0.42      0.00
   10   11   21      0.20      0.00
   11   11   21     -0.18      0.00
   -3   12   21      0.18      0.00
   -2   12   21      0.79      0.00
   -1   12   21      0.65      0.00
    0   12   21      0.39      0.00
    1   12   21      0.76      0.00
    2   12   21      0.76      0.00
    3   12   21      0.13      0.00
    4   12   21     -0.02      0.00
    5   12   21      0.25      0.00
    6   12   21      0.43      0.00
    7   12   21      0.87      0.00
    8   12   21      1.08      0.00
    9   12   21      0.59      0.00
   10   12   21      0.20      0.00
   -1   13   21      0.56      0.00
    0   13   21      0.52      0.00
    1   13   21      0.78      0.00
    2   13   21      0.86      0.00
    3   13   21      0.26      0.00
    4   13   21     -0.01      0.00
    5   13   21      0.33      0.00
    6   13   21      0.41      0.00
    7   13   21      0.53      0.00
    8   13   21      0.75      0.00
    9   13   21      0.30      0.00
   10   13   21     -0.12      0.00
    0   14   21      0.49      0.00
    1   14   21      0.70      0.00
    2   14   21      0.93      0.00
    3   14   21      0.52      0.00
    4   14   21     -0.07      0.00
    5   14   21     -0.07      0.00
    6   14   21     -0.01      0.00
    7   14   21      0.04      0.00
    8   14   21      0.30      0.00
    9   14   21      0.02      0.00
    2   15   21      0.50      0.00
    3   15   21      0.49      0.00
    4   15   21     -0.06      0.00
    5   15   21     -0.41      0.00
    6   15   21     -0.44      0.00
    7   15   21     -0.28      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version =  71116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000  0.005       648       163 '2 DCM '
   2  0.000  0.500  0.000         7         0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    1    0    0     3.022
    0    1    0     3.135
    0    0    1     2.662
    0    1    1     3.306
   -2    0    2     8.520
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20170209
_database_code_depnum_ccdc_archive 'CCDC 1828589'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_audit_creation_date             2017-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C69 H63 N3 P6 Pd4 S3), C H2 Cl2'
_chemical_formula_sum            'C139 H128 Cl2 N6 P12 Pd8 S6'
_chemical_formula_weight         3368.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H82N2O16P2Pd2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0071(6)
_cell_length_b                   27.7820(9)
_cell_length_c                   17.5250(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.968(4)
_cell_angle_gamma                90
_cell_volume                     7121.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11585
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2780
_cell_measurement_theta_min      4.2000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3364
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.390
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00  -48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -77.00  -51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00  -22.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -84.00  -58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   51.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   64.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega    8.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   48.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   60.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   16.00   45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 13 omega   10.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega   13.00   39.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega    8.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 16 omega   58.00  110.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega   56.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
 18 omega  -31.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 19 omega   55.00  114.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
 20 omega   42.00  108.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
 21 omega   55.00   80.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega  104.00  145.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
 23 omega   59.00  109.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 24 omega  129.00  178.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 25 omega   91.00  167.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
 26 omega   40.00   85.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   94.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
 28 omega   38.00   87.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 29 omega   79.00  175.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0638105000
_diffrn_orient_matrix_UB_12      -0.0231853000
_diffrn_orient_matrix_UB_13      -0.0358575000
_diffrn_orient_matrix_UB_21      -0.0385450000
_diffrn_orient_matrix_UB_22      -0.0500221000
_diffrn_orient_matrix_UB_23      0.0057150000
_diffrn_orient_matrix_UB_31      -0.0743283000
_diffrn_orient_matrix_UB_32      0.0060906000
_diffrn_orient_matrix_UB_33      -0.0891044000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9405
_reflns_number_total             12702
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12702
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²+15.5858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C70-Cl1
 1.75 with sigma of 0.02
 C70-Cl2
 1.75 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C70) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C70(0.5) H70A(0.5) H70B(0.5) Cl1(0.5) Cl2(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C61(H61), C62(H62), C63(H63), C66(H66), C67(H67), C68(H68)
5.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C64(H64A,H64B,H64C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0687(5) 0.6356(3) 0.7447(5) 0.0502(17) Uani 1 1 d . . . . .
C2 C 0.1102(7) 0.6445(3) 0.8295(6) 0.065(2) Uani 1 1 d . . . . .
H2 H 0.0972 0.6249 0.8662 0.078 Uiso 1 1 calc R . . . .
C3 C 0.1707(8) 0.6822(4) 0.8602(7) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.1984 0.6875 0.9175 0.096 Uiso 1 1 calc R . . . .
C4 C 0.1905(8) 0.7120(4) 0.8070(8) 0.089(3) Uani 1 1 d . . . . .
H4 H 0.2312 0.7374 0.8279 0.107 Uiso 1 1 calc R . . . .
C5 C 0.1495(9) 0.7036(4) 0.7233(8) 0.094(4) Uani 1 1 d . . . . .
H5 H 0.1618 0.7240 0.6870 0.113 Uiso 1 1 calc R . . . .
C6 C 0.0895(7) 0.6651(4) 0.6911(6) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.0635 0.6592 0.6340 0.088 Uiso 1 1 calc R . . . .
C7 C -0.0436(6) 0.5849(3) 0.5952(5) 0.0533(18) Uani 1 1 d . . . . .
C8 C 0.0117(7) 0.5602(4) 0.5653(6) 0.074(3) Uani 1 1 d . . . . .
H8 H 0.0625 0.5434 0.6017 0.089 Uiso 1 1 calc R . . . .
C9 C -0.0094(8) 0.5607(5) 0.4794(6) 0.095(4) Uani 1 1 d . . . . .
H9 H 0.0268 0.5433 0.4589 0.113 Uiso 1 1 calc R . . . .
C10 C -0.0818(7) 0.5860(4) 0.4260(5) 0.078(3) Uani 1 1 d . . . . .
H10 H -0.0935 0.5871 0.3695 0.093 Uiso 1 1 calc R . . . .
C11 C -0.1373(7) 0.6099(4) 0.4546(6) 0.083(3) Uani 1 1 d . . . . .
H11 H -0.1880 0.6264 0.4174 0.100 Uiso 1 1 calc R . . . .
C12 C -0.1188(6) 0.6096(4) 0.5388(6) 0.072(3) Uani 1 1 d . . . . .
H12 H -0.1571 0.6261 0.5579 0.087 Uiso 1 1 calc R . . . .
C13 C -0.1139(6) 0.6080(3) 0.7166(5) 0.060(2) Uani 1 1 d . . . . .
C14 C -0.1247(8) 0.6549(4) 0.7351(7) 0.081(3) Uani 1 1 d . . . . .
H14 H -0.0766 0.6766 0.7479 0.098 Uiso 1 1 calc R . . . .
C15 C -0.2073(10) 0.6699(6) 0.7344(9) 0.116(5) Uani 1 1 d . . . . .
H15 H -0.2145 0.7017 0.7472 0.139 Uiso 1 1 calc R . . . .
C16 C -0.2768(10) 0.6392(6) 0.7157(9) 0.115(5) Uani 1 1 d . . . . .
H16 H -0.3318 0.6500 0.7156 0.138 Uiso 1 1 calc R . . . .
C17 C -0.2692(8) 0.5924(6) 0.6967(8) 0.100(4) Uani 1 1 d . . . . .
H17 H -0.3183 0.5713 0.6838 0.120 Uiso 1 1 calc R . . . .
C18 C -0.1875(7) 0.5768(4) 0.6970(6) 0.076(3) Uani 1 1 d . . . . .
H18 H -0.1814 0.5449 0.6838 0.092 Uiso 1 1 calc R . . . .
C19 C -0.0904(6) 0.2996(3) 0.6532(6) 0.067(2) Uani 1 1 d . . . . .
C20 C -0.0918(8) 0.3359(5) 0.6005(7) 0.097(4) Uani 1 1 d . . . . .
H20 H -0.0474 0.3598 0.6191 0.117 Uiso 1 1 calc R . . . .
C21 C -0.1578(10) 0.3377(6) 0.5200(8) 0.120(5) Uani 1 1 d . . . . .
H21 H -0.1584 0.3634 0.4857 0.144 Uiso 1 1 calc R . . . .
C22 C -0.2200(11) 0.3037(6) 0.4910(9) 0.133(7) Uani 1 1 d . . . . .
H22 H -0.2617 0.3041 0.4354 0.159 Uiso 1 1 calc R . . . .
C23 C -0.2229(10) 0.2675(6) 0.5434(12) 0.155(8) Uani 1 1 d . . . . .
H23 H -0.2696 0.2448 0.5243 0.186 Uiso 1 1 calc R . . . .
C24 C -0.1562(8) 0.2644(4) 0.6256(9) 0.117(5) Uani 1 1 d . . . . .
H24 H -0.1565 0.2392 0.6603 0.140 Uiso 1 1 calc R . . . .
C25 C -0.0672(7) 0.3105(3) 0.8240(6) 0.069(2) Uani 1 1 d . . . . .
C26 C -0.1550(9) 0.3268(5) 0.7901(9) 0.104(4) Uani 1 1 d . . . . .
H26 H -0.1856 0.3299 0.7325 0.125 Uiso 1 1 calc R . . . .
C27 C -0.1992(13) 0.3387(7) 0.8422(12) 0.157(8) Uani 1 1 d . . . . .
H27 H -0.2589 0.3502 0.8198 0.188 Uiso 1 1 calc R . . . .
C28 C -0.1524(16) 0.3331(6) 0.9265(13) 0.149(8) Uani 1 1 d . . . . .
H28 H -0.1823 0.3407 0.9607 0.179 Uiso 1 1 calc R . . . .
C29 C -0.0653(13) 0.3172(5) 0.9630(10) 0.117(5) Uani 1 1 d . . . . .
H29 H -0.0352 0.3134 1.0205 0.140 Uiso 1 1 calc R . . . .
C30 C -0.0236(9) 0.3067(4) 0.9091(7) 0.090(3) Uani 1 1 d . . . . .
H30 H 0.0371 0.2967 0.9320 0.108 Uiso 1 1 calc R . . . .
C31 C 0.0305(6) 0.2362(3) 0.7791(5) 0.060(2) Uani 1 1 d . . . . .
C32 C -0.0009(7) 0.2051(4) 0.8225(8) 0.088(3) Uani 1 1 d . . . . .
H32 H -0.0422 0.2160 0.8437 0.105 Uiso 1 1 calc R . . . .
C33 C 0.0285(9) 0.1572(4) 0.8353(10) 0.115(5) Uani 1 1 d . . . . .
H33 H 0.0084 0.1370 0.8666 0.137 Uiso 1 1 calc R . . . .
C34 C 0.0844(8) 0.1406(3) 0.8035(8) 0.094(4) Uani 1 1 d . . . . .
H34 H 0.1010 0.1082 0.8098 0.112 Uiso 1 1 calc R . . . .
C35 C 0.1185(8) 0.1710(4) 0.7607(7) 0.086(3) Uani 1 1 d . . . . .
H35 H 0.1595 0.1593 0.7399 0.104 Uiso 1 1 calc R . . . .
C36 C 0.0920(7) 0.2190(3) 0.7486(6) 0.072(3) Uani 1 1 d . . . . .
H36 H 0.1155 0.2394 0.7201 0.087 Uiso 1 1 calc R . . . .
C37 C 0.4023(6) 0.3930(3) 0.6362(6) 0.067(2) Uani 1 1 d . . . . .
C38 C 0.4278(9) 0.3549(4) 0.6900(9) 0.099(4) Uani 1 1 d . . . . .
H38 H 0.4411 0.3600 0.7462 0.118 Uiso 1 1 calc R . . . .
C39 C 0.4344(12) 0.3083(5) 0.6620(13) 0.135(6) Uani 1 1 d . . . . .
H39 H 0.4521 0.2822 0.6984 0.162 Uiso 1 1 calc R . . . .
C40 C 0.4138(14) 0.3032(6) 0.5794(14) 0.150(7) Uani 1 1 d . . . . .
H40 H 0.4169 0.2725 0.5594 0.180 Uiso 1 1 calc R . . . .
C41 C 0.3893(13) 0.3398(6) 0.5247(10) 0.135(6) Uani 1 1 d . . . . .
H41 H 0.3777 0.3344 0.4690 0.162 Uiso 1 1 calc R . . . .
C42 C 0.3812(8) 0.3860(4) 0.5523(7) 0.094(4) Uani 1 1 d . . . . .
H42 H 0.3620 0.4115 0.5150 0.113 Uiso 1 1 calc R . . . .
C43 C 0.5147(5) 0.4695(3) 0.7358(5) 0.0536(19) Uani 1 1 d . . . . .
C44 C 0.5875(7) 0.4463(4) 0.7253(6) 0.074(3) Uani 1 1 d . . . . .
H44 H 0.5762 0.4190 0.6921 0.089 Uiso 1 1 calc R . . . .
C45 C 0.6757(7) 0.4640(5) 0.7639(7) 0.088(3) Uani 1 1 d . . . . .
H45 H 0.7233 0.4482 0.7569 0.106 Uiso 1 1 calc R . . . .
C46 C 0.6934(8) 0.5041(5) 0.8119(7) 0.095(4) Uani 1 1 d . . . . .
H46 H 0.7525 0.5163 0.8366 0.114 Uiso 1 1 calc R . . . .
C47 C 0.6228(8) 0.5268(5) 0.8237(7) 0.092(3) Uani 1 1 d . . . . .
H47 H 0.6347 0.5544 0.8565 0.110 Uiso 1 1 calc R . . . .
C48 C 0.5348(7) 0.5090(4) 0.7874(6) 0.073(3) Uani 1 1 d . . . . .
H48 H 0.4885 0.5239 0.7980 0.087 Uiso 1 1 calc R . . . .
C49 C 0.3604(6) 0.4921(3) 0.5876(5) 0.056(2) Uani 1 1 d . . . . .
C50 C 0.4230(7) 0.5166(4) 0.5654(6) 0.078(3) Uani 1 1 d . . . . .
H50 H 0.4854 0.5129 0.5968 0.093 Uiso 1 1 calc R . . . .
C51 C 0.3914(9) 0.5467(5) 0.4961(7) 0.101(4) Uani 1 1 d . . . . .
H51 H 0.4333 0.5638 0.4824 0.121 Uiso 1 1 calc R . . . .
C52 C 0.3006(9) 0.5515(5) 0.4478(7) 0.097(4) Uani 1 1 d . . . . .
H52 H 0.2808 0.5707 0.4003 0.116 Uiso 1 1 calc R . . . .
C53 C 0.2382(8) 0.5278(4) 0.4698(6) 0.086(3) Uani 1 1 d . . . . .
H53 H 0.1758 0.5312 0.4377 0.103 Uiso 1 1 calc R . . . .
C54 C 0.2688(7) 0.4990(4) 0.5395(6) 0.071(2) Uani 1 1 d . . . . .
H54 H 0.2262 0.4836 0.5547 0.085 Uiso 1 1 calc R . . . .
C55 C 0.0568(5) 0.4202(3) 0.9291(5) 0.0489(17) Uani 1 1 d . . . . .
C56 C 0.0015(7) 0.4423(3) 0.9610(6) 0.066(2) Uani 1 1 d . . . . .
H56 H -0.0507 0.4601 0.9307 0.079 Uiso 1 1 calc R . . . .
C57 C 0.0365(8) 0.4336(4) 1.0462(6) 0.081(3) Uani 1 1 d . . . . .
H57 H 0.0123 0.4452 1.0827 0.098 Uiso 1 1 calc R . . . .
C58 C 0.1109(7) 0.4058(4) 1.0672(6) 0.072(3) Uani 1 1 d . . . . .
H58 H 0.1463 0.3938 1.1202 0.087 Uiso 1 1 calc R . . . .
C59 C 0.2005(7) 0.3707(4) 0.9946(6) 0.073(3) Uani 1 1 d . . . . .
H59A H 0.1789 0.3490 0.9479 0.109 Uiso 1 1 calc GR . . . .
H59B H 0.2279 0.3527 1.0455 0.109 Uiso 1 1 calc GR . . . .
H59C H 0.2451 0.3921 0.9895 0.109 Uiso 1 1 calc GR . . . .
C60 C 0.3575(5) 0.3702(3) 0.9104(5) 0.0559(19) Uani 1 1 d . . . . .
C61 C 0.3700(7) 0.3246(4) 0.9448(6) 0.074(3) Uani 1 1 d . . . . .
H61 H 0.3468 0.2961 0.9161 0.088 Uiso 1 1 calc R . . . .
C62 C 0.4234(7) 0.3289(4) 1.0300(6) 0.087(3) Uani 1 1 d . . . . .
H62 H 0.4411 0.3039 1.0686 0.104 Uiso 1 1 calc R . . . .
C63 C 0.4450(6) 0.3762(4) 1.0467(6) 0.077(3) Uani 1 1 d . . . . .
H63 H 0.4815 0.3890 1.0986 0.092 Uiso 1 1 calc R . . . .
C64 C 0.4137(8) 0.4527(3) 0.9694(6) 0.084(3) Uani 1 1 d . . . . .
H64A H 0.3553 0.4679 0.9548 0.126 Uiso 1 1 calc GR . . . .
H64B H 0.4364 0.4599 0.9277 0.126 Uiso 1 1 calc GR . . . .
H64C H 0.4558 0.4646 1.0226 0.126 Uiso 1 1 calc GR . . . .
C65 C 0.2688(5) 0.5559(3) 0.8936(5) 0.0501(17) Uani 1 1 d . . . . .
C66 C 0.3407(6) 0.5863(3) 0.9092(6) 0.066(2) Uani 1 1 d . . . . .
H66 H 0.3651 0.5949 0.8712 0.079 Uiso 1 1 calc R . . . .
C67 C 0.3718(7) 0.6024(4) 0.9922(6) 0.077(3) Uani 1 1 d . . . . .
H67 H 0.4203 0.6232 1.0191 0.093 Uiso 1 1 calc R . . . .
C68 C 0.3179(6) 0.5818(4) 1.0254(6) 0.071(3) Uani 1 1 d . . . . .
H68 H 0.3233 0.5861 1.0798 0.085 Uiso 1 1 calc R . . . .
C69 C 0.1865(7) 0.5253(4) 0.9804(6) 0.082(3) Uani 1 1 d . . . . .
H69A H 0.1299 0.5267 0.9318 0.122 Uiso 1 1 calc GR . . . .
H69B H 0.1778 0.5378 1.0276 0.122 Uiso 1 1 calc GR . . . .
H69C H 0.2067 0.4925 0.9910 0.122 Uiso 1 1 calc GR . . . .
N1 N 0.1251(5) 0.3982(2) 0.9958(4) 0.0538(16) Uani 1 1 d . . . . .
N3 N 0.2542(5) 0.5534(2) 0.9665(4) 0.0581(17) Uani 1 1 d . . . . .
N2 N 0.4039(5) 0.4017(3) 0.9742(4) 0.0615(18) Uani 1 1 d . . . . .
P1 P -0.01108(13) 0.58505(7) 0.70770(12) 0.0475(4) Uani 1 1 d . . . . .
P2 P -0.00324(14) 0.29974(7) 0.76025(13) 0.0509(5) Uani 1 1 d . . . . .
P3 P 0.39524(14) 0.45199(8) 0.67869(12) 0.0499(4) Uani 1 1 d . . . . .
P4 P 0.04872(12) 0.42046(6) 0.82406(11) 0.0417(4) Uani 1 1 d . . . . .
P5 P 0.28109(13) 0.38843(7) 0.80586(11) 0.0443(4) Uani 1 1 d . . . . .
P6 P 0.20117(13) 0.52481(7) 0.79911(11) 0.0432(4) Uani 1 1 d . . . . .
Pd1 Pd 0.17852(3) 0.44477(2) 0.81031(3) 0.03917(13) Uani 1 1 d . . . . .
Pd2 Pd 0.05044(4) 0.51303(2) 0.76792(3) 0.04257(14) Uani 1 1 d . . . . .
Pd3 Pd 0.10863(4) 0.35616(2) 0.78398(3) 0.04392(14) Uani 1 1 d . . . . .
Pd4 Pd 0.30444(4) 0.45914(2) 0.75075(3) 0.04571(15) Uani 1 1 d . . . . .
S1 S -0.06815(13) 0.45567(7) 0.75414(13) 0.0546(5) Uani 1 1 d . . . . .
S2 S 0.22778(15) 0.32642(7) 0.74571(13) 0.0565(5) Uani 1 1 d . . . . .
S3 S 0.25636(14) 0.54143(7) 0.71751(13) 0.0541(5) Uani 1 1 d . . . . .
C70 C 0.945(2) 0.7676(13) 0.5606(19) 0.188(17) Uani 0.5 1 d D U P . .
H70A H 1.0029 0.7582 0.6046 0.226 Uiso 0.5 1 calc R . P . .
H70B H 0.9511 0.8004 0.5447 0.226 Uiso 0.5 1 calc R . P . .
Cl1 Cl 0.9230(9) 0.7314(3) 0.4777(6) 0.179(4) Uani 0.5 1 d D U P . .
Cl2 Cl 0.8656(10) 0.7659(5) 0.5973(9) 0.231(6) Uani 0.5 1 d D U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.053(4) 0.041(4) 0.059(5) 0.006(3) 0.026(4) 0.001(3)
C2 0.085(6) 0.053(5) 0.062(5) 0.001(4) 0.035(5) -0.001(5)
C3 0.096(8) 0.063(6) 0.077(6) -0.005(5) 0.031(6) -0.005(6)
C4 0.094(8) 0.064(6) 0.104(9) -0.004(6) 0.034(7) -0.022(6)
C5 0.116(9) 0.076(7) 0.101(9) 0.011(6) 0.055(7) -0.030(7)
C6 0.088(7) 0.073(6) 0.067(6) 0.011(5) 0.039(5) -0.013(5)
C7 0.064(5) 0.052(4) 0.046(4) 0.009(3) 0.024(4) -0.001(4)
C8 0.080(6) 0.085(7) 0.054(5) 0.011(5) 0.024(5) 0.019(5)
C9 0.101(8) 0.133(11) 0.049(5) 0.001(6) 0.031(6) 0.007(8)
C10 0.087(7) 0.102(8) 0.037(4) 0.006(5) 0.018(5) -0.023(6)
C11 0.065(6) 0.112(9) 0.058(6) 0.032(6) 0.009(5) 0.001(6)
C12 0.062(5) 0.088(7) 0.060(5) 0.018(5) 0.017(4) 0.012(5)
C13 0.063(5) 0.067(5) 0.057(5) 0.018(4) 0.031(4) 0.014(4)
C14 0.088(7) 0.068(6) 0.102(8) 0.013(5) 0.053(6) 0.027(5)
C15 0.100(10) 0.111(11) 0.152(13) 0.013(9) 0.065(9) 0.041(9)
C16 0.086(9) 0.149(14) 0.133(12) 0.045(10) 0.068(9) 0.057(9)
C17 0.064(6) 0.141(12) 0.101(9) 0.044(8) 0.039(6) 0.015(7)
C18 0.068(6) 0.089(7) 0.074(6) 0.029(5) 0.030(5) 0.013(5)
C19 0.054(5) 0.062(5) 0.072(6) -0.016(5) 0.014(4) 0.004(4)
C20 0.090(8) 0.121(10) 0.067(7) 0.010(7) 0.017(6) -0.010(7)
C21 0.121(12) 0.136(13) 0.081(9) 0.006(8) 0.020(8) 0.015(10)
C22 0.123(13) 0.121(12) 0.091(10) -0.020(9) -0.021(9) 0.032(11)
C23 0.096(11) 0.110(12) 0.176(17) -0.044(12) -0.031(11) 0.001(9)
C24 0.077(8) 0.078(7) 0.134(11) -0.010(7) -0.021(7) -0.014(6)
C25 0.087(7) 0.049(5) 0.090(7) -0.002(4) 0.055(6) -0.014(5)
C26 0.114(10) 0.103(9) 0.129(10) 0.023(8) 0.086(9) 0.036(8)
C27 0.179(17) 0.178(17) 0.175(17) 0.058(14) 0.136(15) 0.078(14)
C28 0.24(2) 0.109(12) 0.187(19) 0.028(12) 0.173(19) 0.021(13)
C29 0.178(16) 0.091(9) 0.133(12) 0.002(8) 0.115(12) -0.025(10)
C30 0.100(8) 0.090(8) 0.094(8) -0.006(6) 0.055(7) -0.031(7)
C31 0.055(5) 0.050(5) 0.068(5) -0.006(4) 0.019(4) -0.005(4)
C32 0.066(6) 0.060(6) 0.139(10) 0.012(6) 0.044(6) -0.007(5)
C33 0.091(9) 0.049(6) 0.211(16) 0.024(8) 0.068(10) 0.003(6)
C34 0.073(7) 0.038(5) 0.148(11) 0.001(6) 0.022(7) -0.003(5)
C35 0.086(7) 0.061(6) 0.109(8) -0.028(6) 0.037(6) 0.008(5)
C36 0.082(7) 0.060(5) 0.072(6) -0.016(5) 0.029(5) -0.009(5)
C37 0.065(5) 0.058(5) 0.088(6) -0.013(5) 0.043(5) -0.001(4)
C38 0.131(11) 0.066(7) 0.130(10) -0.001(7) 0.085(9) 0.001(7)
C39 0.182(17) 0.063(8) 0.195(18) 0.005(10) 0.112(15) 0.009(9)
C40 0.21(2) 0.085(11) 0.190(19) -0.037(12) 0.116(17) 0.007(12)
C41 0.190(17) 0.113(12) 0.110(11) -0.049(10) 0.069(12) -0.010(12)
C42 0.110(9) 0.087(8) 0.091(8) -0.033(6) 0.046(7) 0.007(7)
C43 0.051(4) 0.067(5) 0.048(4) 0.007(4) 0.025(3) 0.005(4)
C44 0.065(6) 0.095(7) 0.070(6) 0.000(5) 0.035(5) -0.004(5)
C45 0.050(5) 0.140(11) 0.074(7) 0.023(7) 0.024(5) 0.001(6)
C46 0.064(7) 0.143(12) 0.067(7) 0.007(7) 0.017(5) -0.033(7)
C47 0.087(8) 0.103(9) 0.076(7) -0.012(6) 0.024(6) -0.029(7)
C48 0.070(6) 0.086(7) 0.060(5) -0.010(5) 0.026(5) -0.005(5)
C49 0.069(5) 0.064(5) 0.045(4) -0.003(4) 0.033(4) -0.001(4)
C50 0.076(6) 0.100(8) 0.069(6) 0.016(5) 0.042(5) 0.003(6)
C51 0.111(10) 0.124(10) 0.090(8) 0.041(7) 0.064(8) 0.010(8)
C52 0.115(10) 0.116(10) 0.071(7) 0.028(6) 0.049(7) 0.031(8)
C53 0.083(7) 0.120(9) 0.052(5) 0.011(6) 0.026(5) 0.026(7)
C54 0.074(6) 0.081(7) 0.064(5) 0.001(5) 0.033(5) 0.000(5)
C55 0.060(5) 0.045(4) 0.051(4) 0.006(3) 0.033(4) -0.005(3)
C56 0.078(6) 0.067(6) 0.066(5) 0.004(4) 0.044(5) 0.013(5)
C57 0.098(8) 0.097(8) 0.070(6) 0.001(5) 0.056(6) 0.009(6)
C58 0.084(7) 0.087(7) 0.051(5) -0.001(5) 0.033(5) -0.012(6)
C59 0.074(6) 0.086(7) 0.060(5) 0.017(5) 0.029(5) 0.019(5)
C60 0.045(4) 0.059(5) 0.057(5) 0.009(4) 0.014(4) 0.010(4)
C61 0.074(6) 0.067(6) 0.072(6) 0.023(5) 0.021(5) 0.011(5)
C62 0.075(7) 0.098(8) 0.073(7) 0.042(6) 0.015(5) 0.004(6)
C63 0.054(5) 0.111(9) 0.048(5) 0.019(5) 0.004(4) -0.002(5)
C64 0.085(7) 0.070(6) 0.074(6) 0.000(5) 0.007(5) -0.006(6)
C65 0.058(5) 0.042(4) 0.056(4) -0.004(3) 0.030(4) -0.004(3)
C66 0.069(6) 0.060(5) 0.076(6) -0.004(4) 0.037(5) -0.017(4)
C67 0.072(6) 0.081(7) 0.078(6) -0.020(5) 0.030(5) -0.026(5)
C68 0.067(6) 0.077(6) 0.063(5) -0.023(5) 0.020(4) -0.008(5)
C69 0.083(7) 0.113(9) 0.066(6) -0.019(6) 0.048(5) -0.032(6)
N1 0.059(4) 0.058(4) 0.048(4) 0.001(3) 0.026(3) -0.003(3)
N3 0.062(4) 0.058(4) 0.058(4) -0.014(3) 0.028(3) -0.007(3)
N2 0.050(4) 0.068(5) 0.057(4) 0.002(3) 0.013(3) -0.003(3)
P1 0.0507(10) 0.0469(10) 0.0479(10) 0.0108(8) 0.0231(8) 0.0058(8)
P2 0.0524(11) 0.0438(10) 0.0577(11) -0.0038(9) 0.0237(9) -0.0047(9)
P3 0.0521(11) 0.0545(11) 0.0509(10) 0.0003(9) 0.0288(9) -0.0011(9)
P4 0.0446(9) 0.0400(9) 0.0436(9) 0.0043(7) 0.0213(8) 0.0006(8)
P5 0.0454(10) 0.0441(10) 0.0466(10) 0.0031(8) 0.0219(8) 0.0035(8)
P6 0.0476(10) 0.0391(9) 0.0490(10) 0.0044(8) 0.0261(8) 0.0004(8)
Pd1 0.0418(3) 0.0376(3) 0.0411(3) 0.0043(2) 0.0200(2) 0.0012(2)
Pd2 0.0436(3) 0.0424(3) 0.0430(3) 0.0062(2) 0.0191(2) 0.0039(2)
Pd3 0.0497(3) 0.0386(3) 0.0444(3) -0.0003(2) 0.0201(2) -0.0015(2)
Pd4 0.0482(3) 0.0487(3) 0.0470(3) 0.0046(2) 0.0262(2) 0.0005(2)
S1 0.0419(9) 0.0559(11) 0.0638(12) 0.0122(9) 0.0193(8) 0.0033(8)
S2 0.0630(12) 0.0466(10) 0.0628(12) -0.0066(9) 0.0284(10) 0.0041(9)
S3 0.0639(12) 0.0478(10) 0.0631(11) 0.0108(9) 0.0387(10) -0.0021(9)
C70 0.183(19) 0.177(19) 0.203(19) 0.016(10) 0.076(11) 0.001(10)
Cl1 0.264(11) 0.115(6) 0.130(6) 0.012(5) 0.050(7) -0.036(7)
Cl2 0.259(12) 0.240(11) 0.261(12) 0.141(9) 0.172(10) 0.097(10)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.381(11) . ?
C1 C6 1.385(11) . ?
C1 P1 1.829(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(12) . ?
C7 C12 1.389(12) . ?
C7 P1 1.823(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.354(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.358(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(13) . ?
C13 C18 1.388(13) . ?
C13 P1 1.829(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.33(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(19) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.361(15) . ?
C19 C24 1.373(14) . ?
C19 P2 1.827(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.32(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.37(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.404(18) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(15) . ?
C25 C30 1.370(14) . ?
C25 P2 1.821(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.402(17) . ?
C27 H27 0.9300 . ?
C27 C28 1.37(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.35(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(13) . ?
C31 C36 1.382(13) . ?
C31 P2 1.836(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.315(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.364(15) . ?
C37 C42 1.382(14) . ?
C37 P3 1.822(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.405(17) . ?
C39 H39 0.9300 . ?
C39 C40 1.36(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.34(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(17) . ?
C42 H42 0.9300 . ?
C43 C44 1.406(12) . ?
C43 C48 1.374(13) . ?
C43 P3 1.828(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.354(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.380(17) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.391(12) . ?
C49 C54 1.377(13) . ?
C49 P3 1.837(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.390(14) . ?
C51 H51 0.9300 . ?
C51 C52 1.359(17) . ?
C52 H52 0.9300 . ?
C52 C53 1.376(16) . ?
C53 H53 0.9300 . ?
C53 C54 1.373(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.370(11) . ?
C55 N1 1.377(10) . ?
C55 P4 1.793(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.386(13) . ?
C57 H57 0.9300 . ?
C57 C58 1.340(14) . ?
C58 H58 0.9300 . ?
C58 N1 1.376(10) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 N1 1.435(11) . ?
C60 C61 1.384(12) . ?
C60 N2 1.375(11) . ?
C60 P5 1.813(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.393(14) . ?
C62 H62 0.9300 . ?
C62 C63 1.361(15) . ?
C63 H63 0.9300 . ?
C63 N2 1.367(11) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 N2 1.433(11) . ?
C65 C66 1.361(11) . ?
C65 N3 1.392(10) . ?
C65 P6 1.790(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.406(13) . ?
C67 H67 0.9300 . ?
C67 C68 1.348(13) . ?
C68 H68 0.9300 . ?
C68 N3 1.367(11) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 N3 1.435(11) . ?
P1 Pd2 2.2896(19) . ?
P2 Pd3 2.287(2) . ?
P3 Pd4 2.2887(19) . ?
P4 Pd1 2.2885(18) . ?
P4 Pd2 2.7577(18) . ?
P4 Pd3 2.2696(19) . ?
P4 S1 2.024(3) . ?
P5 Pd1 2.2926(19) . ?
P5 Pd3 2.777(2) . ?
P5 Pd4 2.2858(19) . ?
P5 S2 2.019(3) . ?
P6 Pd1 2.2742(19) . ?
P6 Pd2 2.2705(19) . ?
P6 Pd4 2.8139(19) . ?
P6 S3 2.016(3) . ?
Pd1 Pd2 2.6672(7) . ?
Pd1 Pd3 2.6655(7) . ?
Pd1 Pd4 2.6499(7) . ?
Pd2 S1 2.414(2) . ?
Pd3 S2 2.410(2) . ?
Pd4 S3 2.407(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 Cl1 1.681(18) . ?
C70 Cl2 1.640(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.6(8) . . ?
C2 C1 P1 118.8(6) . . ?
C6 C1 P1 122.6(7) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(9) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(10) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(10) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(10) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.7(9) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C12 118.6(8) . . ?
C8 C7 P1 117.8(6) . . ?
C12 C7 P1 123.6(7) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(9) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(11) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(9) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(9) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.7(10) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C18 118.4(9) . . ?
C14 C13 P1 123.7(8) . . ?
C18 C13 P1 117.6(8) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(12) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(14) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(12) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(13) . . ?
C18 C17 H17 120.7 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(12) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C24 119.2(10) . . ?
C20 C19 P2 119.4(8) . . ?
C24 C19 P2 121.3(9) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(13) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(15) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(13) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(15) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 118.3(14) . . ?
C19 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C26 C25 C30 118.7(10) . . ?
C26 C25 P2 121.7(9) . . ?
C30 C25 P2 119.4(9) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(14) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.5(16) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 118.1 . . ?
C29 C28 C27 123.7(15) . . ?
C29 C28 H28 118.1 . . ?
C28 C29 H29 122.1 . . ?
C28 C29 C30 115.8(16) . . ?
C30 C29 H29 122.1 . . ?
C25 C30 C29 123.4(14) . . ?
C25 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C32 C31 C36 118.3(9) . . ?
C32 C31 P2 123.8(8) . . ?
C36 C31 P2 117.8(7) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(12) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(13) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(10) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(11) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.7(10) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C42 120.0(10) . . ?
C38 C37 P3 117.8(8) . . ?
C42 C37 P3 122.2(8) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(13) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 121.7 . . ?
C40 C39 C38 116.6(15) . . ?
C40 C39 H39 121.7 . . ?
C39 C40 H40 118.0 . . ?
C41 C40 C39 123.9(15) . . ?
C41 C40 H40 118.0 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(14) . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C41 118.8(13) . . ?
C37 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C44 C43 P3 123.0(7) . . ?
C48 C43 C44 117.8(9) . . ?
C48 C43 P3 119.0(7) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(10) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(11) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(10) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.8(11) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 120.7(10) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 P3 122.8(7) . . ?
C54 C49 C50 118.0(8) . . ?
C54 C49 P3 119.2(7) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.4(10) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.4(11) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.6(10) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.4(11) . . ?
C54 C53 H53 120.3 . . ?
C49 C54 H54 118.9 . . ?
C53 C54 C49 122.2(10) . . ?
C53 C54 H54 118.9 . . ?
C56 C55 N1 106.0(7) . . ?
C56 C55 P4 128.9(7) . . ?
N1 C55 P4 125.1(6) . . ?
C55 C56 H56 125.8 . . ?
C55 C56 C57 108.4(9) . . ?
C57 C56 H56 125.8 . . ?
C56 C57 H57 125.6 . . ?
C58 C57 C56 108.8(8) . . ?
C58 C57 H57 125.6 . . ?
C57 C58 H58 126.4 . . ?
C57 C58 N1 107.2(8) . . ?
N1 C58 H58 126.4 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 C59 H59A 109.5 . . ?
N1 C59 H59B 109.5 . . ?
N1 C59 H59C 109.5 . . ?
C61 C60 P5 127.9(7) . . ?
N2 C60 C61 107.1(8) . . ?
N2 C60 P5 124.4(6) . . ?
C60 C61 H61 126.1 . . ?
C60 C61 C62 107.8(10) . . ?
C62 C61 H61 126.1 . . ?
C61 C62 H62 126.1 . . ?
C63 C62 C61 107.7(9) . . ?
C63 C62 H62 126.1 . . ?
C62 C63 H63 125.8 . . ?
C62 C63 N2 108.5(9) . . ?
N2 C63 H63 125.8 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N2 C64 H64A 109.5 . . ?
N2 C64 H64B 109.5 . . ?
N2 C64 H64C 109.5 . . ?
C66 C65 N3 106.9(7) . . ?
C66 C65 P6 129.0(7) . . ?
N3 C65 P6 124.1(6) . . ?
C65 C66 H66 125.7 . . ?
C65 C66 C67 108.7(8) . . ?
C67 C66 H66 125.7 . . ?
C66 C67 H67 126.5 . . ?
C68 C67 C66 107.0(8) . . ?
C68 C67 H67 126.5 . . ?
C67 C68 H68 125.3 . . ?
C67 C68 N3 109.3(9) . . ?
N3 C68 H68 125.3 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N3 C69 H69A 109.5 . . ?
N3 C69 H69B 109.5 . . ?
N3 C69 H69C 109.5 . . ?
C55 N1 C59 127.3(7) . . ?
C58 N1 C55 109.6(7) . . ?
C58 N1 C59 123.1(8) . . ?
C65 N3 C69 127.1(7) . . ?
C68 N3 C65 108.2(8) . . ?
C68 N3 C69 124.7(8) . . ?
C60 N2 C64 128.1(7) . . ?
C63 N2 C60 108.9(8) . . ?
C63 N2 C64 123.0(8) . . ?
C1 P1 Pd2 113.5(3) . . ?
C7 P1 C1 103.7(4) . . ?
C7 P1 C13 102.8(4) . . ?
C7 P1 Pd2 112.2(3) . . ?
C13 P1 C1 103.0(4) . . ?
C13 P1 Pd2 119.9(3) . . ?
C19 P2 C31 103.3(4) . . ?
C19 P2 Pd3 113.8(3) . . ?
C25 P2 C19 104.2(5) . . ?
C25 P2 C31 104.2(4) . . ?
C25 P2 Pd3 111.7(3) . . ?
C31 P2 Pd3 118.3(3) . . ?
C37 P3 C43 103.8(4) . . ?
C37 P3 C49 103.7(4) . . ?
C37 P3 Pd4 117.5(3) . . ?
C43 P3 C49 101.3(4) . . ?
C43 P3 Pd4 115.6(3) . . ?
C49 P3 Pd4 113.0(3) . . ?
C55 P4 Pd1 114.8(3) . . ?
C55 P4 Pd2 111.3(3) . . ?
C55 P4 Pd3 116.8(3) . . ?
C55 P4 S1 106.7(3) . . ?
Pd1 P4 Pd2 63.01(5) . . ?
Pd3 P4 Pd1 71.57(6) . . ?
Pd3 P4 Pd2 123.84(7) . . ?
S1 P4 Pd1 116.69(10) . . ?
S1 P4 Pd2 58.26(7) . . ?
S1 P4 Pd3 126.58(11) . . ?
C60 P5 Pd1 110.8(3) . . ?
C60 P5 Pd3 105.9(3) . . ?
C60 P5 Pd4 120.5(3) . . ?
C60 P5 S2 105.0(3) . . ?
Pd1 P5 Pd3 62.59(5) . . ?
Pd4 P5 Pd1 70.73(6) . . ?
Pd4 P5 Pd3 122.90(8) . . ?
S2 P5 Pd1 116.34(10) . . ?
S2 P5 Pd3 57.78(8) . . ?
S2 P5 Pd4 128.30(11) . . ?
C65 P6 Pd1 116.8(3) . . ?
C65 P6 Pd2 118.5(3) . . ?
C65 P6 Pd4 112.5(3) . . ?
C65 P6 S3 105.7(3) . . ?
Pd1 P6 Pd4 61.70(5) . . ?
Pd2 P6 Pd1 71.87(6) . . ?
Pd2 P6 Pd4 122.07(8) . . ?
S3 P6 Pd1 114.61(10) . . ?
S3 P6 Pd2 126.24(11) . . ?
S3 P6 Pd4 56.95(7) . . ?
P4 Pd1 P5 119.70(7) . . ?
P4 Pd1 Pd2 67.12(5) . . ?
P4 Pd1 Pd3 53.88(5) . . ?
P4 Pd1 Pd4 162.62(5) . . ?
P5 Pd1 Pd2 162.94(5) . . ?
P5 Pd1 Pd3 67.64(5) . . ?
P5 Pd1 Pd4 54.52(5) . . ?
P6 Pd1 P4 118.75(7) . . ?
P6 Pd1 P5 121.54(7) . . ?
P6 Pd1 Pd2 54.00(5) . . ?
P6 Pd1 Pd3 163.42(5) . . ?
P6 Pd1 Pd4 69.22(5) . . ?
Pd3 Pd1 Pd2 112.79(2) . . ?
Pd4 Pd1 Pd2 113.88(2) . . ?
Pd4 Pd1 Pd3 113.82(2) . . ?
P1 Pd2 P4 156.15(7) . . ?
P1 Pd2 Pd1 152.59(6) . . ?
P1 Pd2 S1 110.93(7) . . ?
P6 Pd2 P1 101.60(7) . . ?
P6 Pd2 P4 102.25(6) . . ?
P6 Pd2 Pd1 54.13(5) . . ?
P6 Pd2 S1 146.57(7) . . ?
Pd1 Pd2 P4 49.87(4) . . ?
S1 Pd2 P4 45.47(6) . . ?
S1 Pd2 Pd1 92.45(5) . . ?
P2 Pd3 P5 155.14(7) . . ?
P2 Pd3 Pd1 155.08(6) . . ?
P2 Pd3 S2 111.35(7) . . ?
P4 Pd3 P2 101.40(7) . . ?
P4 Pd3 P5 102.97(6) . . ?
P4 Pd3 Pd1 54.54(5) . . ?
P4 Pd3 S2 146.88(7) . . ?
Pd1 Pd3 P5 49.77(4) . . ?
S2 Pd3 P5 45.13(6) . . ?
S2 Pd3 Pd1 92.35(5) . . ?
P3 Pd4 P6 143.61(7) . . ?
P3 Pd4 Pd1 163.64(6) . . ?
P3 Pd4 S3 99.28(7) . . ?
P5 Pd4 P3 114.08(7) . . ?
P5 Pd4 P6 102.30(6) . . ?
P5 Pd4 Pd1 54.76(5) . . ?
P5 Pd4 S3 145.83(7) . . ?
Pd1 Pd4 P6 49.08(4) . . ?
S3 Pd4 P6 44.59(6) . . ?
S3 Pd4 Pd1 91.07(5) . . ?
P4 S1 Pd2 76.27(8) . . ?
P5 S2 Pd3 77.09(8) . . ?
P6 S3 Pd4 78.46(8) . . ?
H70A C70 H70B 107.7 . . ?
Cl1 C70 H70A 108.9 . . ?
Cl1 C70 H70B 108.9 . . ?
Cl2 C70 H70A 108.9 . . ?
Cl2 C70 H70B 108.9 . . ?
Cl2 C70 Cl1 113.4(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.5(16) . . . . ?
C2 C1 C6 C5 -1.7(15) . . . . ?
C2 C1 P1 C7 -177.1(7) . . . . ?
C2 C1 P1 C13 76.1(7) . . . . ?
C2 C1 P1 Pd2 -55.1(7) . . . . ?
C2 C3 C4 C5 -0.1(18) . . . . ?
C3 C4 C5 C6 -1.1(19) . . . . ?
C4 C5 C6 C1 2.1(18) . . . . ?
C6 C1 C2 C3 0.5(14) . . . . ?
C6 C1 P1 C7 2.5(9) . . . . ?
C6 C1 P1 C13 -104.3(8) . . . . ?
C6 C1 P1 Pd2 124.5(7) . . . . ?
C7 C8 C9 C10 1.7(18) . . . . ?
C8 C7 C12 C11 -0.8(15) . . . . ?
C8 C7 P1 C1 86.2(8) . . . . ?
C8 C7 P1 C13 -166.8(8) . . . . ?
C8 C7 P1 Pd2 -36.6(8) . . . . ?
C8 C9 C10 C11 -2.7(19) . . . . ?
C9 C10 C11 C12 1.9(18) . . . . ?
C10 C11 C12 C7 -0.2(17) . . . . ?
C12 C7 C8 C9 0.0(15) . . . . ?
C12 C7 P1 C1 -91.5(8) . . . . ?
C12 C7 P1 C13 15.5(9) . . . . ?
C12 C7 P1 Pd2 145.6(7) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C13 C18 C17 -0.6(14) . . . . ?
C14 C13 P1 C1 8.6(9) . . . . ?
C14 C13 P1 C7 -98.9(8) . . . . ?
C14 C13 P1 Pd2 135.9(7) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C13 0.3(16) . . . . ?
C18 C13 C14 C15 0.6(15) . . . . ?
C18 C13 P1 C1 -176.7(7) . . . . ?
C18 C13 P1 C7 75.8(7) . . . . ?
C18 C13 P1 Pd2 -49.4(8) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C20 C19 C24 C23 0(2) . . . . ?
C20 C19 P2 C25 112.0(10) . . . . ?
C20 C19 P2 C31 -139.4(9) . . . . ?
C20 C19 P2 Pd3 -9.9(10) . . . . ?
C20 C21 C22 C23 4(3) . . . . ?
C21 C22 C23 C24 -5(3) . . . . ?
C22 C23 C24 C19 3(3) . . . . ?
C24 C19 C20 C21 0(2) . . . . ?
C24 C19 P2 C25 -66.1(10) . . . . ?
C24 C19 P2 C31 42.6(11) . . . . ?
C24 C19 P2 Pd3 172.1(9) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C26 C25 C30 C29 2.3(17) . . . . ?
C26 C25 P2 C19 -14.7(10) . . . . ?
C26 C25 P2 C31 -122.7(9) . . . . ?
C26 C25 P2 Pd3 108.5(9) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
C27 C28 C29 C30 1(3) . . . . ?
C28 C29 C30 C25 -2(2) . . . . ?
C30 C25 C26 C27 -0.7(19) . . . . ?
C30 C25 P2 C19 171.8(8) . . . . ?
C30 C25 P2 C31 63.9(9) . . . . ?
C30 C25 P2 Pd3 -65.0(8) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C32 C31 C36 C35 1.5(14) . . . . ?
C32 C31 P2 C19 -100.0(9) . . . . ?
C32 C31 P2 C25 8.6(10) . . . . ?
C32 C31 P2 Pd3 133.3(8) . . . . ?
C32 C33 C34 C35 3(2) . . . . ?
C33 C34 C35 C36 -2.0(19) . . . . ?
C34 C35 C36 C31 -0.5(16) . . . . ?
C36 C31 C32 C33 -0.1(16) . . . . ?
C36 C31 P2 C19 80.8(8) . . . . ?
C36 C31 P2 C25 -170.6(7) . . . . ?
C36 C31 P2 Pd3 -45.9(8) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C38 C37 C42 C41 -1.9(19) . . . . ?
C38 C37 P3 C43 74.0(9) . . . . ?
C38 C37 P3 C49 179.5(9) . . . . ?
C38 C37 P3 Pd4 -55.0(10) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
C39 C40 C41 C42 -2(3) . . . . ?
C40 C41 C42 C37 2(3) . . . . ?
C42 C37 C38 C39 0.9(19) . . . . ?
C42 C37 P3 C43 -107.1(9) . . . . ?
C42 C37 P3 C49 -1.7(10) . . . . ?
C42 C37 P3 Pd4 123.8(8) . . . . ?
C43 C44 C45 C46 -0.7(16) . . . . ?
C44 C43 C48 C47 3.6(14) . . . . ?
C44 C43 P3 C37 15.1(8) . . . . ?
C44 C43 P3 C49 -92.2(8) . . . . ?
C44 C43 P3 Pd4 145.3(7) . . . . ?
C44 C45 C46 C47 1.6(17) . . . . ?
C45 C46 C47 C48 0.1(18) . . . . ?
C46 C47 C48 C43 -2.8(17) . . . . ?
C48 C43 C44 C45 -1.9(14) . . . . ?
C48 C43 P3 C37 -169.4(7) . . . . ?
C48 C43 P3 C49 83.3(8) . . . . ?
C48 C43 P3 Pd4 -39.2(8) . . . . ?
C49 C50 C51 C52 -2.0(19) . . . . ?
C50 C49 C54 C53 2.1(15) . . . . ?
C50 C49 P3 C37 -91.9(8) . . . . ?
C50 C49 P3 C43 15.5(9) . . . . ?
C50 C49 P3 Pd4 139.8(7) . . . . ?
C50 C51 C52 C53 3(2) . . . . ?
C51 C52 C53 C54 -1.0(19) . . . . ?
C52 C53 C54 C49 -1.4(17) . . . . ?
C54 C49 C50 C51 -0.4(15) . . . . ?
C54 C49 P3 C37 89.1(8) . . . . ?
C54 C49 P3 C43 -163.5(7) . . . . ?
C54 C49 P3 Pd4 -39.3(8) . . . . ?
C55 C56 C57 C58 -1.3(12) . . . . ?
C56 C55 N1 C58 1.3(10) . . . . ?
C56 C55 N1 C59 -179.4(9) . . . . ?
C56 C55 P4 Pd1 125.7(8) . . . . ?
C56 C55 P4 Pd2 56.5(9) . . . . ?
C56 C55 P4 Pd3 -153.3(7) . . . . ?
C56 C55 P4 S1 -5.3(9) . . . . ?
C56 C57 C58 N1 2.1(12) . . . . ?
C57 C58 N1 C55 -2.2(11) . . . . ?
C57 C58 N1 C59 178.5(9) . . . . ?
C60 C61 C62 C63 -1.6(13) . . . . ?
C61 C60 N2 C63 0.5(10) . . . . ?
C61 C60 N2 C64 178.0(10) . . . . ?
C61 C60 P5 Pd1 120.2(8) . . . . ?
C61 C60 P5 Pd3 54.1(9) . . . . ?
C61 C60 P5 Pd4 -160.5(8) . . . . ?
C61 C60 P5 S2 -6.1(9) . . . . ?
C61 C62 C63 N2 1.9(13) . . . . ?
C62 C63 N2 C60 -1.4(12) . . . . ?
C62 C63 N2 C64 -179.1(10) . . . . ?
C65 C66 C67 C68 -0.4(12) . . . . ?
C66 C65 N3 C68 -0.7(10) . . . . ?
C66 C65 N3 C69 -179.0(9) . . . . ?
C66 C65 P6 Pd1 131.1(8) . . . . ?
C66 C65 P6 Pd2 -146.0(7) . . . . ?
C66 C65 P6 Pd4 62.5(9) . . . . ?
C66 C65 P6 S3 2.3(9) . . . . ?
C66 C67 C68 N3 -0.1(12) . . . . ?
C67 C68 N3 C65 0.5(11) . . . . ?
C67 C68 N3 C69 178.8(10) . . . . ?
N1 C55 C56 C57 0.0(10) . . . . ?
N1 C55 P4 Pd1 -51.4(7) . . . . ?
N1 C55 P4 Pd2 -120.5(6) . . . . ?
N1 C55 P4 Pd3 29.6(8) . . . . ?
N1 C55 P4 S1 177.7(6) . . . . ?
N3 C65 C66 C67 0.7(11) . . . . ?
N3 C65 P6 Pd1 -50.2(8) . . . . ?
N3 C65 P6 Pd2 32.7(8) . . . . ?
N3 C65 P6 Pd4 -118.8(7) . . . . ?
N3 C65 P6 S3 -179.0(6) . . . . ?
N2 C60 C61 C62 0.7(11) . . . . ?
N2 C60 P5 Pd1 -49.2(8) . . . . ?
N2 C60 P5 Pd3 -115.4(7) . . . . ?
N2 C60 P5 Pd4 30.0(9) . . . . ?
N2 C60 P5 S2 -175.6(7) . . . . ?
P1 C1 C2 C3 -179.9(8) . . . . ?
P1 C1 C6 C5 178.7(8) . . . . ?
P1 C7 C8 C9 -177.9(9) . . . . ?
P1 C7 C12 C11 177.0(8) . . . . ?
P1 C13 C14 C15 175.2(9) . . . . ?
P1 C13 C18 C17 -175.6(8) . . . . ?
P2 C19 C20 C21 -178.3(11) . . . . ?
P2 C19 C24 C23 177.8(12) . . . . ?
P2 C25 C26 C27 -174.3(12) . . . . ?
P2 C25 C30 C29 175.9(9) . . . . ?
P2 C31 C32 C33 -179.3(10) . . . . ?
P2 C31 C36 C35 -179.3(7) . . . . ?
P3 C37 C38 C39 179.7(11) . . . . ?
P3 C37 C42 C41 179.3(11) . . . . ?
P3 C43 C44 C45 173.7(8) . . . . ?
P3 C43 C48 C47 -172.1(8) . . . . ?
P3 C49 C50 C51 -179.4(9) . . . . ?
P3 C49 C54 C53 -178.8(8) . . . . ?
P4 C55 C56 C57 -177.5(7) . . . . ?
P4 C55 N1 C58 179.0(6) . . . . ?
P4 C55 N1 C59 -1.7(12) . . . . ?
P5 C60 C61 C62 -170.2(7) . . . . ?
P5 C60 N2 C63 171.8(7) . . . . ?
P5 C60 N2 C64 -10.7(14) . . . . ?
P6 C65 C66 C67 179.5(7) . . . . ?
P6 C65 N3 C68 -179.6(6) . . . . ?
P6 C65 N3 C69 2.1(13) . . . . ?

_iucr_refine_instructions_details 
;

    20170209.res created by SHELXL-2014/7

TITL 20170209 in P21/n #14
REM reset to P21/n #14
CELL 1.54184 16.007103 27.781976 17.525017 90 113.9684 90
ZERR 2 0.000573 0.000935 0.000568 0 0.0039 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl N P Pd S
UNIT 278 256 4 12 24 16 12
DFIX 1.75 C70 Cl1
DFIX 1.75 C70 Cl2
ISOR 0.01 0.02 C70 Cl1 Cl2
 
L.S. 4 0 0
PLAN  20
MPLA C1 C2 C3 C4 C5 C6
MPLA C7 C8 C9 C10 C11 C12
MPLA C13 C14 C15 C16 C17 C18
MPLA C19 C20 C21 C22 C23 C24
MPLA C25 C26 C27 C28 C29 C30
MPLA C31 C32 C33 C34 C35 C36
MPLA C37 C38 C39 C40 C41 C42
MPLA C43 C44 C45 C46 C47 C48
MPLA C49 C50 C51 C52 C53 C54
MPLA C55 C56 C57 C58 N1
MPLA C60 C61 C62 C63 N2
MPLA C65 C66 C67 C68 N3
bond $h
conf
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\20170209.hkl">
REM </olex2.extras>
 
WGHT    0.075600   15.585800
FVAR       1.03533
C1    1    0.068652    0.635567    0.744720    11.00000    0.05328    0.04136 =
         0.05902    0.00649    0.02606    0.00087
C2    1    0.110220    0.644504    0.829467    11.00000    0.08521    0.05298 =
         0.06241    0.00083    0.03479   -0.00101
AFIX  43
H2    2    0.097236    0.624857    0.866226    11.00000   -1.20000
AFIX   0
C3    1    0.170689    0.682168    0.860233    11.00000    0.09607    0.06291 =
         0.07681   -0.00530    0.03094   -0.00541
AFIX  43
H3    2    0.198414    0.687522    0.917516    11.00000   -1.20000
AFIX   0
C4    1    0.190472    0.711967    0.806963    11.00000    0.09410    0.06358 =
         0.10362   -0.00430    0.03399   -0.02163
AFIX  43
H4    2    0.231209    0.737408    0.827863    11.00000   -1.20000
AFIX   0
C5    1    0.149543    0.703636    0.723323    11.00000    0.11590    0.07635 =
         0.10104    0.01088    0.05473   -0.02967
AFIX  43
H5    2    0.161775    0.723972    0.686965    11.00000   -1.20000
AFIX   0
C6    1    0.089453    0.665051    0.691134    11.00000    0.08795    0.07297 =
         0.06730    0.01122    0.03882   -0.01294
AFIX  43
H6    2    0.063528    0.659189    0.633959    11.00000   -1.20000
AFIX   0
C7    1   -0.043569    0.584943    0.595238    11.00000    0.06397    0.05179 =
         0.04577    0.00898    0.02396   -0.00081
C8    1    0.011740    0.560220    0.565266    11.00000    0.07973    0.08473 =
         0.05415    0.01076    0.02364    0.01915
AFIX  43
H8    2    0.062535    0.543435    0.601742    11.00000   -1.20000
AFIX   0
C9    1   -0.009369    0.560652    0.479393    11.00000    0.10107    0.13336 =
         0.04932    0.00141    0.03061    0.00718
AFIX  43
H9    2    0.026775    0.543328    0.458865    11.00000   -1.20000
AFIX   0
C10   1   -0.081761    0.585997    0.426013    11.00000    0.08677    0.10182 =
         0.03742    0.00601    0.01770   -0.02327
AFIX  43
H10   2   -0.093485    0.587066    0.369533    11.00000   -1.20000
AFIX   0
C11   1   -0.137305    0.609859    0.454608    11.00000    0.06492    0.11159 =
         0.05846    0.03227    0.00931    0.00093
AFIX  43
H11   2   -0.187965    0.626433    0.417427    11.00000   -1.20000
AFIX   0
C12   1   -0.118779    0.609591    0.538829    11.00000    0.06232    0.08759 =
         0.06005    0.01813    0.01711    0.01155
AFIX  43
H12   2   -0.157092    0.626093    0.557919    11.00000   -1.20000
AFIX   0
C13   1   -0.113862    0.607983    0.716596    11.00000    0.06252    0.06682 =
         0.05665    0.01815    0.03115    0.01354
C14   1   -0.124666    0.654932    0.735055    11.00000    0.08819    0.06782 =
         0.10230    0.01311    0.05312    0.02737
AFIX  43
H14   2   -0.076585    0.676611    0.747930    11.00000   -1.20000
AFIX   0
C15   1   -0.207285    0.669904    0.734450    11.00000    0.09956    0.11090 =
         0.15164    0.01274    0.06486    0.04132
AFIX  43
H15   2   -0.214459    0.701704    0.747245    11.00000   -1.20000
AFIX   0
C16   1   -0.276801    0.639161    0.715683    11.00000    0.08639    0.14909 =
         0.13300    0.04512    0.06784    0.05734
AFIX  43
H16   2   -0.331817    0.650004    0.715572    11.00000   -1.20000
AFIX   0
C17   1   -0.269242    0.592375    0.696716    11.00000    0.06352    0.14059 =
         0.10132    0.04386    0.03884    0.01525
AFIX  43
H17   2   -0.318268    0.571325    0.683832    11.00000   -1.20000
AFIX   0
C18   1   -0.187457    0.576803    0.696980    11.00000    0.06800    0.08873 =
         0.07382    0.02861    0.03011    0.01321
AFIX  43
H18   2   -0.181433    0.544925    0.683822    11.00000   -1.20000
AFIX   0
C19   1   -0.090377    0.299616    0.653238    11.00000    0.05415    0.06224 =
         0.07233   -0.01644    0.01357    0.00386
C20   1   -0.091789    0.335867    0.600495    11.00000    0.08977    0.12087 =
         0.06656    0.01050    0.01663   -0.01037
AFIX  43
H20   2   -0.047425    0.359808    0.619118    11.00000   -1.20000
AFIX   0
C21   1   -0.157779    0.337717    0.520009    11.00000    0.12080    0.13622 =
         0.08122    0.00577    0.01964    0.01534
AFIX  43
H21   2   -0.158381    0.363365    0.485687    11.00000   -1.20000
AFIX   0
C22   1   -0.220035    0.303670    0.490983    11.00000    0.12280    0.12102 =
         0.09135   -0.02042   -0.02070    0.03166
AFIX  43
H22   2   -0.261716    0.304077    0.435449    11.00000   -1.20000
AFIX   0
C23   1   -0.222908    0.267529    0.543431    11.00000    0.09613    0.10983 =
         0.17557   -0.04429   -0.03054    0.00082
AFIX  43
H23   2   -0.269618    0.244848    0.524273    11.00000   -1.20000
AFIX   0
C24   1   -0.156178    0.264440    0.625580    11.00000    0.07680    0.07756 =
         0.13396   -0.00966   -0.02071   -0.01402
AFIX  43
H24   2   -0.156548    0.239223    0.660344    11.00000   -1.20000
AFIX   0
C25   1   -0.067214    0.310499    0.824021    11.00000    0.08681    0.04904 =
         0.08960   -0.00234    0.05474   -0.01377
C26   1   -0.154992    0.326760    0.790132    11.00000    0.11402    0.10324 =
         0.12941    0.02335    0.08575    0.03568
AFIX  43
H26   2   -0.185617    0.329933    0.732536    11.00000   -1.20000
AFIX   0
C27   1   -0.199185    0.338722    0.842158    11.00000    0.17943    0.17824 =
         0.17488    0.05752    0.13631    0.07847
AFIX  43
H27   2   -0.258912    0.350199    0.819825    11.00000   -1.20000
AFIX   0
C28   1   -0.152418    0.333120    0.926521    11.00000    0.23602    0.10913 =
         0.18664    0.02843    0.17342    0.02056
AFIX  43
H28   2   -0.182286    0.340737    0.960703    11.00000   -1.20000
AFIX   0
C29   1   -0.065317    0.317154    0.963015    11.00000    0.17797    0.09094 =
         0.13256    0.00202    0.11530   -0.02477
AFIX  43
H29   2   -0.035173    0.313363    1.020536    11.00000   -1.20000
AFIX   0
C30   1   -0.023565    0.306741    0.909122    11.00000    0.10022    0.09012 =
         0.09406   -0.00560    0.05519   -0.03054
AFIX  43
H30   2    0.037095    0.296712    0.932043    11.00000   -1.20000
AFIX   0
C31   1    0.030544    0.236215    0.779133    11.00000    0.05536    0.05045 =
         0.06822   -0.00614    0.01900   -0.00464
C32   1   -0.000931    0.205111    0.822546    11.00000    0.06648    0.05977 =
         0.13949    0.01168    0.04411   -0.00697
AFIX  43
H32   2   -0.042242    0.216027    0.843657    11.00000   -1.20000
AFIX   0
C33   1    0.028521    0.157248    0.835285    11.00000    0.09091    0.04880 =
         0.21058    0.02351    0.06816    0.00337
AFIX  43
H33   2    0.008381    0.136989    0.866569    11.00000   -1.20000
AFIX   0
C34   1    0.084410    0.140558    0.803500    11.00000    0.07309    0.03754 =
         0.14825    0.00108    0.02210   -0.00299
AFIX  43
H34   2    0.100966    0.108238    0.809829    11.00000   -1.20000
AFIX   0
C35   1    0.118521    0.171008    0.760728    11.00000    0.08618    0.06143 =
         0.10884   -0.02808    0.03723    0.00812
AFIX  43
H35   2    0.159535    0.159296    0.739895    11.00000   -1.20000
AFIX   0
C36   1    0.092009    0.218978    0.748619    11.00000    0.08217    0.05984 =
         0.07214   -0.01635    0.02889   -0.00926
AFIX  43
H36   2    0.115482    0.239403    0.720128    11.00000   -1.20000
AFIX   0
C37   1    0.402287    0.393004    0.636207    11.00000    0.06538    0.05759 =
         0.08785   -0.01300    0.04268   -0.00118
C38   1    0.427802    0.354947    0.689980    11.00000    0.13127    0.06592 =
         0.12953   -0.00085    0.08494    0.00056
AFIX  43
H38   2    0.441054    0.359972    0.746183    11.00000   -1.20000
AFIX   0
C39   1    0.434432    0.308282    0.662010    11.00000    0.18243    0.06298 =
         0.19488    0.00544    0.11195    0.00869
AFIX  43
H39   2    0.452059    0.282188    0.698358    11.00000   -1.20000
AFIX   0
C40   1    0.413846    0.303211    0.579388    11.00000    0.20817    0.08543 =
         0.18999   -0.03704    0.11609    0.00694
AFIX  43
H40   2    0.416945    0.272545    0.559417    11.00000   -1.20000
AFIX   0
C41   1    0.389275    0.339782    0.524726    11.00000    0.18957    0.11280 =
         0.11045   -0.04911    0.06880   -0.00970
AFIX  43
H41   2    0.377714    0.334418    0.468951    11.00000   -1.20000
AFIX   0
C42   1    0.381218    0.385965    0.552338    11.00000    0.10980    0.08671 =
         0.09057   -0.03297    0.04567    0.00656
AFIX  43
H42   2    0.362014    0.411544    0.514965    11.00000   -1.20000
AFIX   0
C43   1    0.514728    0.469488    0.735826    11.00000    0.05084    0.06672 =
         0.04759    0.00670    0.02459    0.00455
C44   1    0.587463    0.446348    0.725275    11.00000    0.06458    0.09452 =
         0.07036    0.00032    0.03550   -0.00352
AFIX  43
H44   2    0.576216    0.418962    0.692063    11.00000   -1.20000
AFIX   0
C45   1    0.675669    0.464019    0.763943    11.00000    0.05013    0.14001 =
         0.07444    0.02292    0.02445    0.00058
AFIX  43
H45   2    0.723258    0.448186    0.756933    11.00000   -1.20000
AFIX   0
C46   1    0.693373    0.504131    0.811880    11.00000    0.06411    0.14303 =
         0.06711    0.00716    0.01679   -0.03284
AFIX  43
H46   2    0.752514    0.516295    0.836607    11.00000   -1.20000
AFIX   0
C47   1    0.622782    0.526776    0.823671    11.00000    0.08750    0.10334 =
         0.07555   -0.01160    0.02398   -0.02893
AFIX  43
H47   2    0.634664    0.554361    0.856459    11.00000   -1.20000
AFIX   0
C48   1    0.534767    0.508992    0.787409    11.00000    0.07012    0.08632 =
         0.06029   -0.00975    0.02550   -0.00496
AFIX  43
H48   2    0.488541    0.523897    0.797993    11.00000   -1.20000
AFIX   0
C49   1    0.360442    0.492078    0.587624    11.00000    0.06907    0.06404 =
         0.04494   -0.00259    0.03281   -0.00149
C50   1    0.422991    0.516607    0.565449    11.00000    0.07597    0.10041 =
         0.06876    0.01597    0.04164    0.00274
AFIX  43
H50   2    0.485427    0.512936    0.596787    11.00000   -1.20000
AFIX   0
C51   1    0.391412    0.546652    0.496066    11.00000    0.11113    0.12419 =
         0.08973    0.04086    0.06444    0.00963
AFIX  43
H51   2    0.433280    0.563806    0.482352    11.00000   -1.20000
AFIX   0
C52   1    0.300594    0.551479    0.447839    11.00000    0.11479    0.11574 =
         0.07068    0.02801    0.04918    0.03111
AFIX  43
H52   2    0.280777    0.570690    0.400299    11.00000   -1.20000
AFIX   0
C53   1    0.238164    0.527767    0.469790    11.00000    0.08316    0.12040 =
         0.05176    0.01132    0.02587    0.02557
AFIX  43
H53   2    0.175830    0.531208    0.437735    11.00000   -1.20000
AFIX   0
C54   1    0.268775    0.498971    0.539479    11.00000    0.07398    0.08146 =
         0.06357    0.00060    0.03343   -0.00050
AFIX  43
H54   2    0.226184    0.483618    0.554661    11.00000   -1.20000
AFIX   0
C55   1    0.056785    0.420157    0.929135    11.00000    0.06048    0.04477 =
         0.05115    0.00565    0.03263   -0.00458
C56   1    0.001462    0.442290    0.961025    11.00000    0.07847    0.06715 =
         0.06577    0.00413    0.04435    0.01284
AFIX  43
H56   2   -0.050719    0.460117    0.930675    11.00000   -1.20000
AFIX   0
C57   1    0.036466    0.433601    1.046202    11.00000    0.09812    0.09699 =
         0.06979    0.00095    0.05570    0.00912
AFIX  43
H57   2    0.012283    0.445180    1.082746    11.00000   -1.20000
AFIX   0
C58   1    0.110884    0.405776    1.067245    11.00000    0.08351    0.08736 =
         0.05141   -0.00067    0.03272   -0.01161
AFIX  43
H58   2    0.146273    0.393828    1.120188    11.00000   -1.20000
AFIX   0
C59   1    0.200487    0.370727    0.994600    11.00000    0.07398    0.08569 =
         0.05969    0.01652    0.02859    0.01864
AFIX 137
H59A  2    0.178933    0.349030    0.947949    11.00000   -1.50000
H59B  2    0.227875    0.352663    1.045483    11.00000   -1.50000
H59C  2    0.245066    0.392113    0.989533    11.00000   -1.50000
AFIX   0
C60   1    0.357522    0.370240    0.910376    11.00000    0.04528    0.05889 =
         0.05737    0.00861    0.01443    0.01041
C61   1    0.369979    0.324570    0.944780    11.00000    0.07388    0.06735 =
         0.07153    0.02274    0.02082    0.01136
AFIX  43
H61   2    0.346815    0.296090    0.916087    11.00000   -1.20000
AFIX   0
C62   1    0.423381    0.328870    1.030021    11.00000    0.07492    0.09807 =
         0.07324    0.04236    0.01531    0.00425
AFIX  43
H62   2    0.441103    0.303875    1.068649    11.00000   -1.20000
AFIX   0
C63   1    0.444982    0.376191    1.046662    11.00000    0.05373    0.11088 =
         0.04850    0.01947    0.00382   -0.00207
AFIX  43
H63   2    0.481526    0.389031    1.098581    11.00000   -1.20000
AFIX   0
C64   1    0.413664    0.452715    0.969427    11.00000    0.08458    0.06992 =
         0.07355   -0.00026    0.00745   -0.00551
AFIX 137
H64A  2    0.355309    0.467903    0.954760    11.00000   -1.50000
H64B  2    0.436380    0.459876    0.927732    11.00000   -1.50000
H64C  2    0.455847    0.464566    1.022606    11.00000   -1.50000
AFIX   0
C65   1    0.268834    0.555937    0.893567    11.00000    0.05827    0.04216 =
         0.05647   -0.00375    0.03018   -0.00382
C66   1    0.340686    0.586266    0.909176    11.00000    0.06917    0.05994 =
         0.07590   -0.00448    0.03684   -0.01736
AFIX  43
H66   2    0.365141    0.594912    0.871222    11.00000   -1.20000
AFIX   0
C67   1    0.371808    0.602360    0.992224    11.00000    0.07241    0.08097 =
         0.07841   -0.02048    0.03042   -0.02589
AFIX  43
H67   2    0.420335    0.623247    1.019140    11.00000   -1.20000
AFIX   0
C68   1    0.317939    0.581763    1.025395    11.00000    0.06718    0.07713 =
         0.06303   -0.02322    0.02036   -0.00796
AFIX  43
H68   2    0.323272    0.586131    1.079799    11.00000   -1.20000
AFIX   0
C69   1    0.186549    0.525279    0.980387    11.00000    0.08305    0.11299 =
         0.06577   -0.01918    0.04759   -0.03193
AFIX 137
H69A  2    0.129889    0.526712    0.931810    11.00000   -1.50000
H69B  2    0.177775    0.537830    1.027641    11.00000   -1.50000
H69C  2    0.206706    0.492453    0.991002    11.00000   -1.50000
AFIX   0
N1    4    0.125143    0.398187    0.995847    11.00000    0.05866    0.05810 =
         0.04829    0.00128    0.02557   -0.00251
N3    4    0.254207    0.553432    0.966504    11.00000    0.06200    0.05793 =
         0.05813   -0.01427    0.02832   -0.00667
N2    4    0.403901    0.401675    0.974178    11.00000    0.05024    0.06839 =
         0.05693    0.00206    0.01252   -0.00296
P1    5   -0.011079    0.585048    0.707702    11.00000    0.05072    0.04688 =
         0.04788    0.01078    0.02312    0.00583
P2    5   -0.003239    0.299740    0.760255    11.00000    0.05242    0.04379 =
         0.05771   -0.00383    0.02367   -0.00465
P3    5    0.395239    0.451987    0.678686    11.00000    0.05207    0.05454 =
         0.05085    0.00030    0.02877   -0.00115
P4    5    0.048722    0.420460    0.824058    11.00000    0.04463    0.04004 =
         0.04364    0.00428    0.02131    0.00064
P5    5    0.281087    0.388431    0.805856    11.00000    0.04538    0.04408 =
         0.04664    0.00308    0.02189    0.00349
P6    5    0.201168    0.524806    0.799113    11.00000    0.04764    0.03907 =
         0.04903    0.00445    0.02609    0.00043
PD1   6    0.178515    0.444771    0.810314    11.00000    0.04180    0.03763 =
         0.04115    0.00433    0.02000    0.00115
PD2   6    0.050442    0.513031    0.767916    11.00000    0.04364    0.04242 =
         0.04304    0.00618    0.01905    0.00388
PD3   6    0.108632    0.356161    0.783983    11.00000    0.04972    0.03863 =
         0.04438   -0.00030    0.02011   -0.00146
PD4   6    0.304442    0.459140    0.750748    11.00000    0.04817    0.04870 =
         0.04699    0.00460    0.02623    0.00049
S1    7   -0.068153    0.455670    0.754140    11.00000    0.04190    0.05592 =
         0.06384    0.01215    0.01933    0.00335
S2    7    0.227777    0.326415    0.745708    11.00000    0.06300    0.04655 =
         0.06278   -0.00657    0.02836    0.00407
S3    7    0.256358    0.541432    0.717515    11.00000    0.06395    0.04783 =
         0.06307    0.01081    0.03871   -0.00211
 
C70   1    0.944966    0.767556    0.560608    10.50000    0.18295    0.17705 =
         0.20252    0.01584    0.07579    0.00078
AFIX  23
H70A  2    1.002904    0.758206    0.604588    10.50000   -1.20000
H70B  2    0.951083    0.800382    0.544729    10.50000   -1.20000
AFIX   0
CL1   3    0.922980    0.731429    0.477739    10.50000    0.26365    0.11472 =
         0.13037    0.01171    0.04977   -0.03623
CL2   3    0.865633    0.765870    0.597256    10.50000    0.25913    0.23955 =
         0.26053    0.14135    0.17238    0.09668
HKLF 4
 
REM  20170209 in P21/n #14
REM R1 =  0.0529 for    9405 Fo > 4sig(Fo)  and  0.0767 for all   12702 data
REM    796 parameters refined using     20 restraints
 
END  
     
WGHT      0.0757     15.5908 

REM Highest difference peak  1.372,  deepest hole -0.625,  1-sigma level  0.122
Q1    1   0.0981  0.5212  0.7525  11.00000  0.05    1.37
Q2    1   0.8211  0.7349  0.5176  11.00000  0.05    1.34
Q3    1   0.9339  0.7849  0.6328  11.00000  0.05    1.08
Q4    1   0.1339  0.3711  0.7653  11.00000  0.05    1.00
Q5    1   0.2670  0.4683  0.7626  11.00000  0.05    0.92
Q6    1   0.2175  0.4391  0.7924  11.00000  0.05    0.90
Q7    1   0.8782  0.7605  0.4768  11.00000  0.05    0.86
Q8    1   0.9087  0.7634  0.5117  11.00000  0.05    0.81
Q9    1   0.0417  0.3685  0.7588  11.00000  0.05    0.79
Q10   1   0.3703  0.6578  0.4004  11.00000  0.05    0.78
Q11   1  -0.1212  0.7437  0.8891  11.00000  0.05    0.77
Q12   1   0.9643  0.7247  0.4762  11.00000  0.05    0.74
Q13   1   0.3526  0.4546  0.7244  11.00000  0.05    0.73
Q14   1  -0.0001  0.5111  0.7182  11.00000  0.05    0.73
Q15   1   0.1337  0.4442  0.8380  11.00000  0.05    0.72
Q16   1   0.1340  0.4460  0.7612  11.00000  0.05    0.72
Q17   1   0.1617  0.3586  0.8334  11.00000  0.05    0.69
Q18   1   0.2714  0.4702  0.7039  11.00000  0.05    0.66
Q19   1   0.1000  0.5059  0.8200  11.00000  0.05    0.66
Q20   1   0.0029  0.5132  0.7982  11.00000  0.05    0.64

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0529 for 9405 Fo > 4sig(Fo) and 0.0767 for all 37070 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.37, deepest hole -0.63
  REM Mean Shift 0, Max Shift 0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0767
  REM R1_gt = 0.0529
  REM wR_ref = 0.1549
  REM GOOF = 1.038
  REM Shift_max = 0.001
  REM Shift_mean = 0
  REM Reflections_all = 37070
  REM Reflections_gt = 9405
  REM Parameters = n/a
  REM Hole = -0.63
  REM Peak = 1.37
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_201610169
_database_code_depnum_ccdc_archive 'CCDC 1514294'
_audit_update_record             
;
2018-08-16 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_audit_creation_date             2018-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H54 P6 Pd4 S6'
_chemical_formula_sum            'C66 H54 P6 Pd4 S6'
_chemical_formula_weight         1650.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H42N1O3S1P2Pd1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6070(3)
_cell_length_b                   27.8868(3)
_cell_length_c                   17.6155(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.931(2)
_cell_angle_gamma                90
_cell_volume                     7060.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1560
_cell_measurement_theta_min      3.5850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37057
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.409
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   -2.90   0.3000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755   37.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   23.10   0.3000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000  -90.0000 147

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   85.20   0.3000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   37.0000 -150.0000 264

#__ type_ start__ end____ width___ exp.time_
  4 omega  -23.00   55.00   0.3000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -99.0000   90.0000 260

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   71.00   0.3000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  178.0000 -120.0000 120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0297606000
_diffrn_orient_matrix_UB_12      0.0125284000
_diffrn_orient_matrix_UB_13      -0.0149982000
_diffrn_orient_matrix_UB_21      0.0212961000
_diffrn_orient_matrix_UB_22      -0.0219528000
_diffrn_orient_matrix_UB_23      -0.0032073000
_diffrn_orient_matrix_UB_31      -0.0331056000
_diffrn_orient_matrix_UB_32      -0.0028562000
_diffrn_orient_matrix_UB_33      -0.0409387000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11547
_reflns_number_total             14396
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         14396
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0387P)²+3.5160P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C1-C2A
 1.4 with sigma of 0.02
 C2A-C4
 1.4 with sigma of 0.02
 C7-C8
 1.4 with sigma of 0.02
 C6-C5
 1.4 with sigma of 0.02
 C6A-C5
 1.4 with sigma of 0.02
 C6A-C8
 1.4 with sigma of 0.02
 C7-C6
 1.4 with sigma of 0.02
 C8-C6
 2.2 with sigma of 0.02
 C6-C7
 1.4 with sigma of 0.02
3. Restrained planarity
 C1, C2A, C3, C4, S4A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(S6) = Uanis(S6A)
Uanis(C10) = Uanis(C10A)
Uanis(S4) = Uanis(S4A)
Uanis(C2) = Uanis(C2A)
Uanis(S5) = Uanis(S5A)
Uanis(C6) = Uanis(C6A)
5. Others
 Sof(C10A)=Sof(H10A)=Sof(H11A)=Sof(H12A)=Sof(S6A)=1-FVAR(1)
 Sof(C10)=Sof(H10)=Sof(H11)=Sof(H12)=Sof(S6)=FVAR(1)
 Sof(C2A)=Sof(H2A)=Sof(H3B)=Sof(H4B)=Sof(S4A)=1-FVAR(2)
 Sof(C2)=Sof(H2)=Sof(H3A)=Sof(H4A)=Sof(S4)=FVAR(2)
 Sof(C6A)=Sof(H6A)=Sof(H7B)=Sof(H8B)=Sof(S5A)=1-FVAR(3)
 Sof(C6)=Sof(H6)=Sof(H7A)=Sof(H8A)=Sof(S5)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C3(H3A), C3(H3B), C4(H4B), C4(H4A), C6(H6), C6A(H6A),
 C7(H7A), C7(H7B), C8(H8B), C8(H8A), C10(H10), C10A(H10A), C11(H11), C11(H11A),
 C12(H12A), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7420(3) 0.44454(13) 0.1128(2) 0.0433(9) Uani 1 1 d D . . . .
C2 C 0.6759(7) 0.4081(4) 0.0895(6) 0.085(3) Uani 0.766(5) 1 d . . P A 1
H2 H 0.6563 0.3930 0.1269 0.101 Uiso 0.766(5) 1 calc R . P A 1
C2A C 0.7524(15) 0.4451(8) 0.0378(10) 0.085(3) Uani 0.234(5) 1 d D . P A 2
H2A H 0.8012 0.4617 0.0320 0.101 Uiso 0.234(5) 1 calc R . P A 2
C3 C 0.6418(4) 0.3962(2) 0.0079(4) 0.0913(19) Uani 1 1 d . . . . .
H3A H 0.5937 0.3746 -0.0173 0.110 Uiso 0.766(5) 1 calc R . P A 1
H3B H 0.6041 0.3704 -0.0184 0.110 Uiso 0.234(5) 1 calc R . P A 2
C4 C 0.6869(4) 0.41960(19) -0.0298(3) 0.0770(15) Uani 1 1 d D . . . .
H4B H 0.6783 0.4195 -0.0851 0.092 Uiso 0.234(5) 1 calc R . P A 2
H4A H 0.6766 0.4143 -0.0848 0.092 Uiso 0.766(5) 1 calc R . P A 1
C5 C 0.6434(3) 0.61656(17) 0.0858(3) 0.0574(12) Uani 1 1 d D . . . .
C6 C 0.6254(7) 0.6540(4) 0.0272(5) 0.054(2) Uani 0.511(4) 1 d D U P B 1
H6 H 0.6552 0.6835 0.0425 0.065 Uiso 0.511(4) 1 calc R . P B 1
C6A C 0.6038(8) 0.5839(4) 0.0179(6) 0.054(2) Uani 0.489(4) 1 d D U P B 2
H6A H 0.6134 0.5510 0.0256 0.065 Uiso 0.489(4) 1 calc R . P B 2
C7 C 0.5665(5) 0.6468(3) -0.0487(4) 0.127(3) Uani 1 1 d D U . . .
H7A H 0.5397 0.6700 -0.0891 0.152 Uiso 0.511(4) 1 calc R . P B 1
H7B H 0.5404 0.6661 -0.0952 0.152 Uiso 0.489(4) 1 calc R . P B 2
C8 C 0.5535(5) 0.6016(3) -0.0558(4) 0.118(3) Uani 1 1 d D U . . .
H8B H 0.5166 0.5847 -0.1027 0.141 Uiso 0.489(4) 1 calc R . P B 2
H8A H 0.5224 0.5879 -0.1075 0.141 Uiso 0.511(4) 1 calc R . P B 1
C9 C 0.9500(3) 0.57507(13) 0.0754(2) 0.0410(9) Uani 1 1 d . . . . .
C10 C 0.8700(12) 0.5852(5) -0.0006(10) 0.046(2) Uani 0.416(4) 1 d . . P C 1
H10 H 0.8108 0.5907 -0.0016 0.055 Uiso 0.416(4) 1 calc R . P C 1
C10A C 1.0044(7) 0.5582(4) 0.0321(6) 0.046(2) Uani 0.584(4) 1 d . . P C 2
H10A H 1.0598 0.5418 0.0594 0.055 Uiso 0.584(4) 1 calc R . P C 2
C11 C 0.8891(5) 0.5860(2) -0.0713(3) 0.0817(17) Uani 1 1 d . . . . .
H11 H 0.8513 0.5975 -0.1232 0.098 Uiso 0.416(4) 1 calc R . P C 1
H11A H 0.8534 0.5922 -0.1266 0.098 Uiso 0.584(4) 1 calc R . P C 2
C12 C 0.9740(5) 0.56670(19) -0.0481(3) 0.0791(17) Uani 1 1 d . . . . .
H12A H 1.0058 0.5604 -0.0821 0.095 Uiso 0.584(4) 1 calc R . P C 2
H12 H 0.9969 0.5590 -0.0881 0.095 Uiso 0.416(4) 1 calc R . P C 1
C13 C 1.1281(3) 0.39343(15) 0.2922(2) 0.0446(9) Uani 1 1 d . . . . .
C14 C 1.2013(3) 0.42531(18) 0.3086(3) 0.0597(12) Uani 1 1 d . . . . .
H14 H 1.1949 0.4568 0.3229 0.072 Uiso 1 1 calc R . . . .
C15 C 1.2844(3) 0.4106(2) 0.3038(3) 0.0789(16) Uani 1 1 d . . . . .
H15 H 1.3340 0.4318 0.3159 0.095 Uiso 1 1 calc R . . . .
C16 C 1.2915(5) 0.3643(3) 0.2808(4) 0.096(2) Uani 1 1 d . . . . .
H16 H 1.3460 0.3546 0.2758 0.115 Uiso 1 1 calc R . . . .
C17 C 1.2214(5) 0.3323(3) 0.2651(4) 0.102(2) Uani 1 1 d . . . . .
H17 H 1.2282 0.3010 0.2501 0.122 Uiso 1 1 calc R . . . .
C18 C 1.1404(4) 0.34642(18) 0.2716(3) 0.0745(15) Uani 1 1 d . . . . .
H18 H 1.0928 0.3242 0.2620 0.089 Uiso 1 1 calc R . . . .
C19 C 1.0516(3) 0.41504(14) 0.4131(2) 0.0436(9) Uani 1 1 d . . . . .
C20 C 1.1265(3) 0.38910(17) 0.4677(3) 0.0558(11) Uani 1 1 d . . . . .
H20 H 1.1662 0.3727 0.4489 0.067 Uiso 1 1 calc R . . . .
C21 C 1.1411(3) 0.3880(2) 0.5504(3) 0.0694(14) Uani 1 1 d . . . . .
H21 H 1.1912 0.3708 0.5870 0.083 Uiso 1 1 calc R . . . .
C22 C 1.0837(4) 0.41150(19) 0.5791(3) 0.0645(13) Uani 1 1 d . . . . .
H22 H 1.0937 0.4099 0.6347 0.077 Uiso 1 1 calc R . . . .
C23 C 1.0111(4) 0.4376(2) 0.5259(3) 0.0759(15) Uani 1 1 d . . . . .
H23 H 0.9724 0.4544 0.5455 0.091 Uiso 1 1 calc R . . . .
C24 C 0.9949(4) 0.43923(18) 0.4434(3) 0.0652(13) Uani 1 1 d . . . . .
H24 H 0.9449 0.4569 0.4076 0.078 Uiso 1 1 calc R . . . .
C25 C 0.9426(3) 0.36395(13) 0.2667(2) 0.0423(9) Uani 1 1 d . . . . .
C26 C 0.9162(3) 0.33605(17) 0.3187(3) 0.0623(12) Uani 1 1 d . . . . .
H26 H 0.9390 0.3431 0.3748 0.075 Uiso 1 1 calc R . . . .
C27 C 0.8557(4) 0.29750(18) 0.2880(4) 0.0778(16) Uani 1 1 d . . . . .
H27 H 0.8393 0.2787 0.3238 0.093 Uiso 1 1 calc R . . . .
C28 C 0.8204(4) 0.28711(18) 0.2062(3) 0.0726(15) Uani 1 1 d . . . . .
H28 H 0.7801 0.2613 0.1861 0.087 Uiso 1 1 calc R . . . .
C29 C 0.8445(4) 0.31469(17) 0.1539(3) 0.0726(15) Uani 1 1 d . . . . .
H29 H 0.8207 0.3075 0.0979 0.087 Uiso 1 1 calc R . . . .
C30 C 0.9043(3) 0.35347(15) 0.1834(3) 0.0583(12) Uani 1 1 d . . . . .
H30 H 0.9187 0.3726 0.1468 0.070 Uiso 1 1 calc R . . . .
C31 C 0.6334(3) 0.50677(14) 0.4121(2) 0.0417(9) Uani 1 1 d . . . . .
C32 C 0.7270(3) 0.50014(16) 0.4611(3) 0.0528(11) Uani 1 1 d . . . . .
H32 H 0.7716 0.5164 0.4483 0.063 Uiso 1 1 calc R . . . .
C33 C 0.7548(4) 0.47000(19) 0.5282(3) 0.0678(14) Uani 1 1 d . . . . .
H33 H 0.8178 0.4662 0.5604 0.081 Uiso 1 1 calc R . . . .
C34 C 0.6903(4) 0.44565(19) 0.5475(3) 0.0719(15) Uani 1 1 d . . . . .
H34 H 0.7093 0.4253 0.5928 0.086 Uiso 1 1 calc R . . . .
C35 C 0.5970(4) 0.45124(18) 0.4997(3) 0.0679(13) Uani 1 1 d . . . . .
H35 H 0.5531 0.4345 0.5128 0.081 Uiso 1 1 calc R . . . .
C36 C 0.5681(3) 0.48185(15) 0.4320(3) 0.0522(11) Uani 1 1 d . . . . .
H36 H 0.5050 0.4856 0.4001 0.063 Uiso 1 1 calc R . . . .
C37 C 0.4779(3) 0.53399(15) 0.2657(2) 0.0416(9) Uani 1 1 d . . . . .
C38 C 0.4552(3) 0.49607(17) 0.2111(3) 0.0573(11) Uani 1 1 d . . . . .
H38 H 0.5020 0.4795 0.2018 0.069 Uiso 1 1 calc R . . . .
C39 C 0.3631(3) 0.4825(2) 0.1700(3) 0.0716(14) Uani 1 1 d . . . . .
H39 H 0.3483 0.4566 0.1339 0.086 Uiso 1 1 calc R . . . .
C40 C 0.2934(3) 0.5073(2) 0.1829(3) 0.0675(14) Uani 1 1 d . . . . .
H40 H 0.2317 0.4982 0.1550 0.081 Uiso 1 1 calc R . . . .
C41 C 0.3145(3) 0.54516(19) 0.2361(3) 0.0647(13) Uani 1 1 d . . . . .
H41 H 0.2674 0.5619 0.2444 0.078 Uiso 1 1 calc R . . . .
C42 C 0.4066(3) 0.55848(17) 0.2780(3) 0.0530(11) Uani 1 1 d . . . . .
H42 H 0.4210 0.5841 0.3147 0.064 Uiso 1 1 calc R . . . .
C43 C 0.5977(3) 0.60595(15) 0.3684(3) 0.0468(10) Uani 1 1 d . . . . .
C44 C 0.5729(4) 0.64550(16) 0.3160(3) 0.0673(13) Uani 1 1 d . . . . .
H44 H 0.5615 0.6415 0.2604 0.081 Uiso 1 1 calc R . . . .
C45 C 0.5650(5) 0.6909(2) 0.3451(5) 0.107(2) Uani 1 1 d . . . . .
H45 H 0.5464 0.7168 0.3093 0.128 Uiso 1 1 calc R . . . .
C46 C 0.5851(6) 0.6969(2) 0.4276(5) 0.115(3) Uani 1 1 d . . . . .
H46 H 0.5806 0.7272 0.4478 0.139 Uiso 1 1 calc R . . . .
C47 C 0.6116(5) 0.6587(2) 0.4804(4) 0.098(2) Uani 1 1 d . . . . .
H47 H 0.6259 0.6634 0.5363 0.118 Uiso 1 1 calc R . . . .
C48 C 0.6174(4) 0.61271(17) 0.4514(3) 0.0656(13) Uani 1 1 d . . . . .
H48 H 0.6344 0.5868 0.4875 0.079 Uiso 1 1 calc R . . . .
C49 C 0.9616(3) 0.76323(13) 0.2050(2) 0.0441(9) Uani 1 1 d . . . . .
C50 C 0.9034(3) 0.78261(16) 0.2397(3) 0.0615(12) Uani 1 1 d . . . . .
H50 H 0.8838 0.7638 0.2735 0.074 Uiso 1 1 calc R . . . .
C51 C 0.8744(4) 0.82967(18) 0.2245(4) 0.0746(15) Uani 1 1 d . . . . .
H51 H 0.8363 0.8422 0.2491 0.090 Uiso 1 1 calc R . . . .
C52 C 0.8999(4) 0.85794(17) 0.1747(4) 0.0743(15) Uani 1 1 d . . . . .
H52 H 0.8797 0.8896 0.1652 0.089 Uiso 1 1 calc R . . . .
C53 C 0.9561(4) 0.83956(17) 0.1382(4) 0.0759(15) Uani 1 1 d . . . . .
H53 H 0.9730 0.8584 0.1028 0.091 Uiso 1 1 calc R . . . .
C54 C 0.9878(3) 0.79233(15) 0.1547(3) 0.0605(12) Uani 1 1 d . . . . .
H54 H 1.0274 0.7803 0.1312 0.073 Uiso 1 1 calc R . . . .
C55 C 1.0862(3) 0.70627(16) 0.3364(3) 0.0553(11) Uani 1 1 d . . . . .
C56 C 1.1427(4) 0.7459(2) 0.3632(4) 0.093(2) Uani 1 1 d . . . . .
H56 H 1.1370 0.7715 0.3278 0.112 Uiso 1 1 calc R . . . .
C57 C 1.2089(5) 0.7471(3) 0.4445(5) 0.125(3) Uani 1 1 d . . . . .
H57 H 1.2471 0.7738 0.4630 0.150 Uiso 1 1 calc R . . . .
C58 C 1.2178(5) 0.7100(3) 0.4962(4) 0.118(3) Uani 1 1 d . . . . .
H58 H 1.2622 0.7113 0.5498 0.142 Uiso 1 1 calc R . . . .
C59 C 1.1630(5) 0.6709(3) 0.4708(4) 0.106(2) Uani 1 1 d . . . . .
H59 H 1.1695 0.6455 0.5068 0.127 Uiso 1 1 calc R . . . .
C60 C 1.0965(4) 0.6689(2) 0.3901(3) 0.0766(15) Uani 1 1 d . . . . .
H60 H 1.0587 0.6419 0.3725 0.092 Uiso 1 1 calc R . . . .
C61 C 1.0705(3) 0.69051(14) 0.1692(3) 0.0576(12) Uani 1 1 d . . . . .
C62 C 1.1649(5) 0.6819(2) 0.2053(4) 0.097(2) Uani 1 1 d . . . . .
H62 H 1.1956 0.6825 0.2623 0.116 Uiso 1 1 calc R . . . .
C63 C 1.2149(6) 0.6722(3) 0.1547(6) 0.126(3) Uani 1 1 d . U . . .
H63 H 1.2785 0.6664 0.1781 0.151 Uiso 1 1 calc R . . . .
C64 C 1.1683(6) 0.6717(3) 0.0722(6) 0.118(2) Uani 1 1 d . U . . .
H64 H 1.2013 0.6654 0.0393 0.141 Uiso 1 1 calc R . . . .
C65 C 1.0748(6) 0.6799(2) 0.0349(4) 0.0928(19) Uani 1 1 d . U . . .
H65 H 1.0447 0.6794 -0.0222 0.111 Uiso 1 1 calc R . . . .
C66 C 1.0258(4) 0.68918(16) 0.0846(4) 0.0743(15) Uani 1 1 d . . . . .
H66 H 0.9620 0.6945 0.0603 0.089 Uiso 1 1 calc R . . . .
P1 P 0.80491(7) 0.47388(3) 0.20918(6) 0.0350(2) Uani 1 1 d . . . . .
P2 P 0.71937(7) 0.60843(3) 0.19331(6) 0.0369(2) Uani 1 1 d . . . . .
P3 P 0.95967(6) 0.57665(3) 0.18093(6) 0.0318(2) Uani 1 1 d . . . . .
P4 P 1.02174(7) 0.41498(3) 0.30182(6) 0.0366(2) Uani 1 1 d . . . . .
P5 P 0.60120(7) 0.54762(4) 0.32392(6) 0.0376(2) Uani 1 1 d . . . . .
P6 P 1.00084(7) 0.70100(4) 0.23044(7) 0.0421(2) Uani 1 1 d . . . . .
Pd1 Pd 0.82626(2) 0.55283(2) 0.19274(2) 0.03160(7) Uani 1 1 d . . . . .
Pd2 Pd 0.95892(2) 0.48598(2) 0.23945(2) 0.03322(8) Uani 1 1 d . . . . .
Pd3 Pd 0.69619(2) 0.53903(2) 0.25249(2) 0.03648(8) Uani 1 1 d . . . . .
Pd4 Pd 0.89129(2) 0.64236(2) 0.21084(2) 0.03546(8) Uani 1 1 d . . . . .
S1 S 0.74319(8) 0.45688(4) 0.28692(7) 0.0468(2) Uani 1 1 d . . . . .
S2 S 0.76341(8) 0.67441(4) 0.23974(7) 0.0531(3) Uani 1 1 d . . . . .
S3 S 1.07967(6) 0.54337(4) 0.25069(6) 0.0449(2) Uani 1 1 d . . . . .
S4 S 0.76325(17) 0.45924(7) 0.02803(12) 0.0774(7) Uani 0.766(5) 1 d . . P A 1
S4A S 0.6511(7) 0.4118(4) 0.1023(6) 0.0774(7) Uani 0.234(5) 1 d . . P A 2
S5 S 0.5956(4) 0.56471(16) 0.0344(3) 0.1292(14) Uani 0.511(4) 1 d . . P B 1
S5A S 0.6317(4) 0.67367(17) 0.0455(3) 0.1292(14) Uani 0.489(4) 1 d . . P B 2
S6 S 1.0404(3) 0.5560(2) 0.0521(3) 0.0635(7) Uani 0.416(4) 1 d . . P C 1
S6A S 0.8484(2) 0.59898(10) 0.0022(2) 0.0635(7) Uani 0.584(4) 1 d . . P C 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
C1 0.047(2) 0.037(2) 0.052(2) 0.0000(18) 0.0247(19) 0.0004(18)
C2 0.095(6) 0.105(6) 0.070(6) -0.036(5) 0.049(5) -0.052(5)
C2A 0.095(6) 0.105(6) 0.070(6) -0.036(5) 0.049(5) -0.052(5)
C3 0.105(5) 0.093(4) 0.073(4) -0.033(3) 0.032(3) -0.048(4)
C4 0.102(4) 0.075(3) 0.060(3) -0.014(3) 0.039(3) -0.004(3)
C5 0.051(2) 0.075(3) 0.050(3) 0.009(2) 0.022(2) 0.020(2)
C6 0.060(4) 0.066(5) 0.028(3) 0.023(3) 0.009(3) 0.026(3)
C6A 0.060(4) 0.066(5) 0.028(3) 0.023(3) 0.009(3) 0.026(3)
C7 0.105(5) 0.176(7) 0.084(5) 0.023(5) 0.018(4) 0.025(5)
C8 0.096(4) 0.161(6) 0.075(4) -0.025(4) 0.011(3) 0.037(5)
C9 0.047(2) 0.038(2) 0.043(2) 0.0002(17) 0.0232(18) -0.0075(18)
C10 0.053(5) 0.042(4) 0.038(4) -0.010(3) 0.014(3) -0.004(4)
C10A 0.053(5) 0.042(4) 0.038(4) -0.010(3) 0.014(3) -0.004(4)
C11 0.105(5) 0.093(4) 0.043(3) -0.001(3) 0.024(3) -0.028(4)
C12 0.130(5) 0.069(3) 0.059(3) -0.010(3) 0.059(4) -0.020(4)
C13 0.043(2) 0.051(2) 0.043(2) 0.0150(19) 0.0209(18) 0.014(2)
C14 0.046(2) 0.065(3) 0.067(3) 0.020(2) 0.021(2) 0.008(2)
C15 0.045(3) 0.112(5) 0.085(4) 0.035(3) 0.032(3) 0.012(3)
C16 0.080(4) 0.121(6) 0.106(5) 0.029(4) 0.059(4) 0.053(4)
C17 0.089(4) 0.094(5) 0.149(6) 0.005(4) 0.073(5) 0.041(4)
C18 0.074(3) 0.059(3) 0.107(4) 0.008(3) 0.054(3) 0.020(3)
C19 0.046(2) 0.039(2) 0.045(2) 0.0024(18) 0.0164(18) -0.0020(18)
C20 0.047(2) 0.069(3) 0.049(3) 0.014(2) 0.017(2) 0.011(2)
C21 0.054(3) 0.094(4) 0.050(3) 0.026(3) 0.009(2) -0.002(3)
C22 0.068(3) 0.086(4) 0.039(2) 0.002(2) 0.021(2) -0.018(3)
C23 0.088(4) 0.097(4) 0.056(3) 0.004(3) 0.042(3) 0.015(3)
C24 0.072(3) 0.080(3) 0.046(3) 0.011(2) 0.026(2) 0.027(3)
C25 0.047(2) 0.034(2) 0.050(2) 0.0061(18) 0.0238(19) 0.0069(18)
C26 0.063(3) 0.069(3) 0.057(3) 0.004(2) 0.026(2) -0.016(3)
C27 0.087(4) 0.069(3) 0.093(4) 0.008(3) 0.051(3) -0.029(3)
C28 0.082(4) 0.054(3) 0.082(4) -0.010(3) 0.033(3) -0.024(3)
C29 0.097(4) 0.056(3) 0.064(3) -0.009(3) 0.031(3) -0.012(3)
C30 0.081(3) 0.044(2) 0.051(3) 0.001(2) 0.027(2) -0.009(2)
C31 0.048(2) 0.044(2) 0.041(2) -0.0070(17) 0.0262(18) 0.0000(19)
C32 0.048(2) 0.066(3) 0.049(3) -0.002(2) 0.023(2) -0.001(2)
C33 0.065(3) 0.088(4) 0.054(3) 0.007(3) 0.025(2) 0.016(3)
C34 0.096(4) 0.077(3) 0.053(3) 0.014(3) 0.040(3) 0.016(3)
C35 0.079(4) 0.070(3) 0.070(3) 0.007(3) 0.046(3) -0.005(3)
C36 0.054(3) 0.056(3) 0.054(3) 0.004(2) 0.029(2) -0.007(2)
C37 0.0348(19) 0.052(2) 0.042(2) 0.0023(19) 0.0195(17) -0.0026(18)
C38 0.047(2) 0.066(3) 0.062(3) -0.010(2) 0.024(2) -0.001(2)
C39 0.050(3) 0.085(4) 0.071(3) -0.021(3) 0.014(2) -0.018(3)
C40 0.038(2) 0.092(4) 0.066(3) 0.009(3) 0.012(2) -0.008(3)
C41 0.040(2) 0.088(4) 0.070(3) 0.008(3) 0.025(2) 0.003(3)
C42 0.041(2) 0.072(3) 0.052(3) -0.002(2) 0.0249(19) -0.001(2)
C43 0.043(2) 0.047(2) 0.059(3) -0.004(2) 0.030(2) 0.0005(19)
C44 0.085(4) 0.049(3) 0.088(4) 0.001(3) 0.055(3) 0.004(3)
C45 0.159(7) 0.052(3) 0.137(6) 0.010(4) 0.087(5) 0.017(4)
C46 0.174(8) 0.059(4) 0.143(7) -0.029(4) 0.094(6) 0.001(4)
C47 0.133(6) 0.079(4) 0.096(5) -0.032(4) 0.060(4) -0.008(4)
C48 0.075(3) 0.055(3) 0.076(3) -0.016(2) 0.040(3) -0.005(3)
C49 0.041(2) 0.035(2) 0.054(2) -0.0066(18) 0.0170(19) -0.0081(18)
C50 0.074(3) 0.048(3) 0.074(3) -0.010(2) 0.041(3) -0.001(2)
C51 0.075(3) 0.053(3) 0.107(4) -0.023(3) 0.048(3) 0.006(3)
C52 0.069(3) 0.035(2) 0.122(5) 0.002(3) 0.040(3) -0.001(2)
C53 0.075(3) 0.045(3) 0.115(5) 0.020(3) 0.045(3) 0.001(3)
C54 0.057(3) 0.042(2) 0.092(4) 0.005(2) 0.039(3) 0.000(2)
C55 0.045(2) 0.051(3) 0.066(3) -0.003(2) 0.017(2) 0.000(2)
C56 0.071(4) 0.075(4) 0.099(4) -0.005(3) -0.005(3) -0.022(3)
C57 0.091(5) 0.110(6) 0.119(6) -0.016(5) -0.019(4) -0.012(4)
C58 0.098(5) 0.124(6) 0.081(5) -0.015(5) -0.023(4) 0.013(5)
C59 0.102(5) 0.112(5) 0.077(4) 0.020(4) 0.006(4) 0.011(5)
C60 0.073(3) 0.078(4) 0.065(3) 0.008(3) 0.012(3) -0.005(3)
C61 0.071(3) 0.033(2) 0.087(4) 0.007(2) 0.052(3) -0.003(2)
C62 0.101(5) 0.098(5) 0.124(5) 0.031(4) 0.079(4) 0.033(4)
C63 0.114(5) 0.141(6) 0.154(6) 0.039(5) 0.086(5) 0.043(5)
C64 0.148(6) 0.107(5) 0.145(6) 0.019(4) 0.107(5) 0.025(5)
C65 0.150(6) 0.063(3) 0.101(4) 0.002(3) 0.086(4) -0.015(4)
C66 0.111(4) 0.051(3) 0.089(4) -0.010(3) 0.069(4) -0.020(3)
P1 0.0359(5) 0.0296(5) 0.0452(6) 0.0039(4) 0.0218(4) -0.0001(4)
P2 0.0352(5) 0.0357(5) 0.0436(6) 0.0048(4) 0.0195(4) 0.0076(4)
P3 0.0310(4) 0.0314(5) 0.0364(5) 0.0037(4) 0.0168(4) 0.0002(4)
P4 0.0393(5) 0.0332(5) 0.0401(5) 0.0079(4) 0.0185(4) 0.0070(4)
P5 0.0332(5) 0.0427(5) 0.0428(6) -0.0019(4) 0.0213(4) -0.0011(4)
P6 0.0448(6) 0.0340(5) 0.0518(6) -0.0010(5) 0.0234(5) -0.0037(5)
Pd1 0.03013(14) 0.02835(14) 0.04123(16) 0.00590(11) 0.01925(12) 0.00245(11)
Pd2 0.03249(14) 0.03183(14) 0.03818(16) 0.00644(12) 0.01684(12) 0.00549(12)
Pd3 0.03394(15) 0.03935(16) 0.04301(17) 0.00203(13) 0.02245(13) -0.00035(12)
Pd4 0.04003(16) 0.02847(14) 0.04123(16) 0.00179(12) 0.01946(13) -0.00007(12)
S1 0.0546(6) 0.0412(5) 0.0578(6) 0.0075(5) 0.0361(5) -0.0021(5)
S2 0.0575(6) 0.0361(5) 0.0750(8) -0.0039(5) 0.0358(6) 0.0072(5)
S3 0.0301(5) 0.0491(6) 0.0536(6) 0.0115(5) 0.0144(4) 0.0037(4)
S4 0.1048(16) 0.0815(13) 0.0620(12) -0.0166(9) 0.0500(11) -0.0337(11)
S4A 0.1048(16) 0.0815(13) 0.0620(12) -0.0166(9) 0.0500(11) -0.0337(11)
S5 0.150(3) 0.100(2) 0.086(2) 0.0086(15) -0.0099(18) 0.035(2)
S5A 0.150(3) 0.100(2) 0.086(2) 0.0086(15) -0.0099(18) 0.035(2)
S6 0.0667(17) 0.0743(15) 0.0495(11) 0.0071(11) 0.0226(9) 0.0012(13)
S6A 0.0667(17) 0.0743(15) 0.0495(11) 0.0071(11) 0.0226(9) 0.0012(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
C1 C2 1.390(10) . ?
C1 C2A 1.394(17) . ?
C1 P1 1.793(4) . ?
C1 S4 1.702(4) . ?
C1 S4A 1.636(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(10) . ?
C2A H2A 0.9300 . ?
C2A C4 1.420(17) . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
C3 C4 1.315(7) . ?
C3 S4A 1.669(10) . ?
C4 H4B 0.9300 . ?
C4 H4A 0.9300 . ?
C4 S4 1.653(6) . ?
C5 C6 1.418(10) . ?
C5 C6A 1.437(11) . ?
C5 P2 1.815(4) . ?
C5 S5 1.715(7) . ?
C5 S5A 1.724(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.309(9) . ?
C6A H6A 0.9300 . ?
C6A C8 1.324(10) . ?
C7 H7A 0.9300 . ?
C7 H7B 0.9300 . ?
C7 C8 1.276(9) . ?
C7 S5A 1.742(9) . ?
C8 H8B 0.9300 . ?
C8 H8A 0.9300 . ?
C8 S5 1.789(9) . ?
C9 C10 1.459(18) . ?
C9 C10A 1.424(11) . ?
C9 P3 1.806(4) . ?
C9 S6 1.702(7) . ?
C9 S6A 1.740(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(15) . ?
C10A H10A 0.9300 . ?
C10A C12 1.326(11) . ?
C11 H11 0.9300 . ?
C11 H11A 0.9300 . ?
C11 C12 1.339(8) . ?
C11 S6A 1.690(7) . ?
C12 H12A 0.9300 . ?
C12 H12 0.9300 . ?
C12 S6 1.689(7) . ?
C13 C14 1.387(6) . ?
C13 C18 1.394(6) . ?
C13 P4 1.833(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.355(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(5) . ?
C19 C24 1.376(6) . ?
C19 P4 1.829(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.357(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(6) . ?
C25 C30 1.383(6) . ?
C25 P4 1.827(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.358(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.361(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(6) . ?
C31 C36 1.386(5) . ?
C31 P5 1.832(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.363(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.379(6) . ?
C37 C42 1.393(5) . ?
C37 P5 1.833(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.365(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.393(6) . ?
C43 C48 1.385(6) . ?
C43 P5 1.816(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.368(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.397(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.387(6) . ?
C49 C54 1.376(6) . ?
C49 P6 1.837(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.350(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.372(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.397(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.378(6) . ?
C55 C60 1.374(6) . ?
C55 P6 1.828(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.401(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.351(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.348(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.398(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.380(8) . ?
C61 C66 1.379(7) . ?
C61 P6 1.828(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.419(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.348(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.367(10) . ?
C65 H65 0.9300 . ?
C65 C66 1.393(7) . ?
C66 H66 0.9300 . ?
P1 Pd1 2.2622(9) . ?
P1 Pd2 2.2752(10) . ?
P1 Pd3 2.7875(10) . ?
P1 S1 2.0141(14) . ?
P2 Pd1 2.2804(9) . ?
P2 Pd3 2.2927(10) . ?
P2 Pd4 2.7467(10) . ?
P2 S2 2.0220(14) . ?
P3 Pd1 2.2707(9) . ?
P3 Pd2 2.7322(9) . ?
P3 Pd4 2.2830(9) . ?
P3 S3 2.0213(13) . ?
P4 Pd2 2.2911(9) . ?
P5 Pd3 2.3006(10) . ?
P6 Pd4 2.2928(10) . ?
Pd1 Pd2 2.6668(4) . ?
Pd1 Pd3 2.6536(4) . ?
Pd1 Pd4 2.6669(4) . ?
Pd2 S3 2.4211(10) . ?
Pd3 S1 2.4100(10) . ?
Pd4 S2 2.4152(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P1 133.0(5) . . ?
C2 C1 S4 107.0(5) . . ?
C2A C1 P1 132.1(9) . . ?
C2A C1 S4A 108.3(10) . . ?
S4 C1 P1 119.9(2) . . ?
S4A C1 P1 119.6(4) . . ?
C1 C2 H2 122.3 . . ?
C3 C2 C1 115.4(8) . . ?
C3 C2 H2 122.3 . . ?
C1 C2A H2A 120.7 . . ?
C1 C2A C4 118.6(16) . . ?
C4 C2A H2A 120.7 . . ?
C2 C3 H3A 124.9 . . ?
C4 C3 C2 110.2(6) . . ?
C4 C3 H3A 124.9 . . ?
C4 C3 H3B 119.4 . . ?
C4 C3 S4A 121.2(5) . . ?
S4A C3 H3B 119.4 . . ?
C2A C4 H4B 129.9 . . ?
C3 C4 C2A 100.2(10) . . ?
C3 C4 H4B 129.9 . . ?
C3 C4 H4A 122.6 . . ?
C3 C4 S4 114.8(4) . . ?
S4 C4 H4A 122.6 . . ?
C6 C5 P2 135.7(5) . . ?
C6 C5 S5 108.3(5) . . ?
C6A C5 P2 133.1(5) . . ?
C6A C5 S5A 107.5(5) . . ?
S5 C5 P2 114.8(3) . . ?
S5A C5 P2 117.8(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(9) . . ?
C7 C6 H6 120.3 . . ?
C5 C6A H6A 120.7 . . ?
C8 C6A C5 118.6(9) . . ?
C8 C6A H6A 120.7 . . ?
C6 C7 H7A 127.1 . . ?
C8 C7 C6 105.9(8) . . ?
C8 C7 H7A 127.1 . . ?
C8 C7 H7B 119.0 . . ?
C8 C7 S5A 122.0(6) . . ?
S5A C7 H7B 119.0 . . ?
C6A C8 H8B 127.4 . . ?
C7 C8 C6A 105.2(8) . . ?
C7 C8 H8B 127.4 . . ?
C7 C8 H8A 120.3 . . ?
C7 C8 S5 119.5(6) . . ?
S5 C8 H8A 120.3 . . ?
C10 C9 P3 129.6(6) . . ?
C10 C9 S6 109.5(7) . . ?
C10A C9 P3 137.0(5) . . ?
C10A C9 S6A 106.9(5) . . ?
S6 C9 P3 120.8(3) . . ?
S6A C9 P3 116.1(2) . . ?
C9 C10 H10 122.6 . . ?
C11 C10 C9 114.8(12) . . ?
C11 C10 H10 122.6 . . ?
C9 C10A H10A 120.9 . . ?
C12 C10A C9 118.2(9) . . ?
C12 C10A H10A 120.9 . . ?
C10 C11 H11 127.7 . . ?
C12 C11 C10 104.6(9) . . ?
C12 C11 H11 127.7 . . ?
C12 C11 H11A 120.8 . . ?
C12 C11 S6A 118.4(4) . . ?
S6A C11 H11A 120.8 . . ?
C10A C12 C11 107.3(7) . . ?
C10A C12 H12A 126.3 . . ?
C11 C12 H12A 126.3 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 S6 121.4(5) . . ?
S6 C12 H12 119.3 . . ?
C14 C13 C18 118.1(4) . . ?
C14 C13 P4 118.2(3) . . ?
C18 C13 P4 123.7(4) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(6) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(6) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C20 C19 P4 122.4(3) . . ?
C24 C19 C20 118.7(4) . . ?
C24 C19 P4 118.8(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C30 117.9(4) . . ?
C26 C25 P4 123.4(3) . . ?
C30 C25 P4 118.6(3) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.7(4) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 P5 119.0(3) . . ?
C36 C31 C32 118.3(4) . . ?
C36 C31 P5 122.7(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.3(4) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.9(4) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C42 118.7(4) . . ?
C38 C37 P5 118.5(3) . . ?
C42 C37 P5 122.6(3) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.7(5) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C44 C43 P5 118.1(3) . . ?
C48 C43 C44 118.8(4) . . ?
C48 C43 P5 123.1(3) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.1(6) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(6) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(6) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 119.5(5) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C50 C49 P6 118.3(3) . . ?
C54 C49 C50 117.6(4) . . ?
C54 C49 P6 124.0(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(5) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.6(5) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.4(5) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C49 C54 C53 121.3(5) . . ?
C49 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 P6 121.9(4) . . ?
C60 C55 C56 119.0(5) . . ?
C60 C55 P6 119.0(4) . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.3(6) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.7(7) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.7(6) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.2 . . ?
C58 C59 C60 119.6(6) . . ?
C60 C59 H59 120.2 . . ?
C55 C60 C59 120.7(6) . . ?
C55 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C66 119.5(5) . . ?
C62 C61 P6 122.0(4) . . ?
C66 C61 P6 118.4(4) . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.6(7) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 120.6 . . ?
C64 C63 C62 118.8(7) . . ?
C64 C63 H63 120.6 . . ?
C63 C64 H64 118.6 . . ?
C63 C64 C65 122.9(7) . . ?
C65 C64 H64 118.6 . . ?
C64 C65 H65 120.9 . . ?
C64 C65 C66 118.2(7) . . ?
C66 C65 H65 120.9 . . ?
C61 C66 C65 121.0(6) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C1 P1 Pd1 112.12(13) . . ?
C1 P1 Pd2 115.38(13) . . ?
C1 P1 Pd3 112.89(13) . . ?
C1 P1 S1 107.78(14) . . ?
Pd1 P1 Pd2 71.99(3) . . ?
Pd1 P1 Pd3 62.38(2) . . ?
Pd2 P1 Pd3 122.64(4) . . ?
S1 P1 Pd1 116.72(5) . . ?
S1 P1 Pd2 128.10(6) . . ?
S1 P1 Pd3 57.59(4) . . ?
C5 P2 Pd1 105.17(14) . . ?
C5 P2 Pd3 115.17(16) . . ?
C5 P2 Pd4 106.64(15) . . ?
C5 P2 S2 106.82(16) . . ?
Pd1 P2 Pd3 70.94(3) . . ?
Pd1 P2 Pd4 63.28(2) . . ?
Pd3 P2 Pd4 124.05(4) . . ?
S2 P2 Pd1 119.11(5) . . ?
S2 P2 Pd3 132.31(6) . . ?
S2 P2 Pd4 58.53(4) . . ?
C9 P3 Pd1 112.03(13) . . ?
C9 P3 Pd2 110.78(12) . . ?
C9 P3 Pd4 113.45(13) . . ?
C9 P3 S3 107.49(14) . . ?
Pd1 P3 Pd2 63.64(2) . . ?
Pd1 P3 Pd4 71.70(3) . . ?
Pd4 P3 Pd2 125.78(4) . . ?
S3 P3 Pd1 118.39(5) . . ?
S3 P3 Pd2 59.00(4) . . ?
S3 P3 Pd4 129.34(6) . . ?
C13 P4 Pd2 118.21(13) . . ?
C19 P4 C13 103.69(18) . . ?
C19 P4 Pd2 113.33(13) . . ?
C25 P4 C13 103.32(19) . . ?
C25 P4 C19 102.70(18) . . ?
C25 P4 Pd2 113.83(12) . . ?
C31 P5 C37 103.13(18) . . ?
C31 P5 Pd3 112.15(12) . . ?
C37 P5 Pd3 115.58(13) . . ?
C43 P5 C31 103.62(18) . . ?
C43 P5 C37 103.03(19) . . ?
C43 P5 Pd3 117.61(13) . . ?
C49 P6 Pd4 118.61(13) . . ?
C55 P6 C49 102.37(19) . . ?
C55 P6 Pd4 114.50(15) . . ?
C61 P6 C49 103.04(19) . . ?
C61 P6 C55 104.5(2) . . ?
C61 P6 Pd4 112.14(15) . . ?
P1 Pd1 P2 121.11(4) . . ?
P1 Pd1 P3 118.84(3) . . ?
P1 Pd1 Pd2 54.23(3) . . ?
P1 Pd1 Pd3 68.56(3) . . ?
P1 Pd1 Pd4 164.57(3) . . ?
P2 Pd1 Pd2 162.80(3) . . ?
P2 Pd1 Pd3 54.75(3) . . ?
P2 Pd1 Pd4 66.92(3) . . ?
P3 Pd1 P2 120.00(3) . . ?
P3 Pd1 Pd2 66.64(2) . . ?
P3 Pd1 Pd3 161.64(3) . . ?
P3 Pd1 Pd4 54.36(2) . . ?
Pd2 Pd1 Pd4 113.831(13) . . ?
Pd3 Pd1 Pd2 113.463(13) . . ?
Pd3 Pd1 Pd4 113.742(13) . . ?
P1 Pd2 P3 102.02(3) . . ?
P1 Pd2 P4 101.53(4) . . ?
P1 Pd2 Pd1 53.78(2) . . ?
P1 Pd2 S3 146.59(3) . . ?
P4 Pd2 P3 156.45(3) . . ?
P4 Pd2 Pd1 152.60(3) . . ?
P4 Pd2 S3 110.98(4) . . ?
Pd1 Pd2 P3 49.72(2) . . ?
S3 Pd2 P3 45.69(3) . . ?
S3 Pd2 Pd1 92.81(3) . . ?
P2 Pd3 P1 101.83(3) . . ?
P2 Pd3 P5 114.22(4) . . ?
P2 Pd3 Pd1 54.31(2) . . ?
P2 Pd3 S1 146.14(4) . . ?
P5 Pd3 P1 143.92(3) . . ?
P5 Pd3 Pd1 163.23(3) . . ?
P5 Pd3 S1 99.15(4) . . ?
Pd1 Pd3 P1 49.06(2) . . ?
S1 Pd3 P1 44.87(3) . . ?
S1 Pd3 Pd1 91.89(3) . . ?
P3 Pd4 P2 102.80(3) . . ?
P3 Pd4 P6 102.66(4) . . ?
P3 Pd4 Pd1 53.94(2) . . ?
P3 Pd4 S2 147.63(4) . . ?
P6 Pd4 P2 154.30(3) . . ?
P6 Pd4 Pd1 155.84(3) . . ?
P6 Pd4 S2 109.47(4) . . ?
Pd1 Pd4 P2 49.80(2) . . ?
S2 Pd4 P2 45.56(3) . . ?
S2 Pd4 Pd1 93.69(3) . . ?
P1 S1 Pd3 77.54(4) . . ?
P2 S2 Pd4 75.91(4) . . ?
P3 S3 Pd2 75.31(4) . . ?
C4 S4 C1 92.3(3) . . ?
C1 S4A C3 89.6(5) . . ?
C5 S5 C8 85.3(3) . . ?
C5 S5A C7 85.7(4) . . ?
C12 S6 C9 88.2(3) . . ?
C11 S6A C9 88.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 5.9(12) . . . . ?
C1 C2 C3 S4A -129(3) . . . . ?
C1 C2A C4 C3 -9.5(18) . . . . ?
C1 C2A C4 S4 147(5) . . . . ?
C2 C1 C2A C4 12.0(17) . . . . ?
C2 C1 P1 Pd1 -143.7(7) . . . . ?
C2 C1 P1 Pd2 136.5(7) . . . . ?
C2 C1 P1 Pd3 -75.5(7) . . . . ?
C2 C1 P1 S1 -13.9(8) . . . . ?
C2 C1 S4 C4 1.0(6) . . . . ?
C2 C1 S4A C3 -33(2) . . . . ?
C2 C3 C4 C2A 1.9(12) . . . . ?
C2 C3 C4 S4 -5.0(9) . . . . ?
C2 C3 S4A C1 37(2) . . . . ?
C2A C1 C2 C3 -10.2(13) . . . . ?
C2A C1 P1 Pd1 47.9(13) . . . . ?
C2A C1 P1 Pd2 -31.9(13) . . . . ?
C2A C1 P1 Pd3 116.1(13) . . . . ?
C2A C1 P1 S1 177.7(13) . . . . ?
C2A C1 S4 C4 27(4) . . . . ?
C2A C1 S4A C3 6.5(10) . . . . ?
C2A C4 S4 C1 -23(3) . . . . ?
C3 C4 S4 C1 2.4(5) . . . . ?
C4 C3 S4A C1 -14.5(8) . . . . ?
C5 C6 C7 C8 -14.1(13) . . . . ?
C5 C6 C7 S5A 147(3) . . . . ?
C5 C6A C8 C7 10.4(13) . . . . ?
C5 C6A C8 S5 -140(3) . . . . ?
C6 C5 C6A C8 -15.8(10) . . . . ?
C6 C5 P2 Pd1 -111.6(7) . . . . ?
C6 C5 P2 Pd3 172.7(7) . . . . ?
C6 C5 P2 Pd4 -45.5(8) . . . . ?
C6 C5 P2 S2 15.9(8) . . . . ?
C6 C5 S5 C8 -3.2(6) . . . . ?
C6 C5 S5A C7 17.9(16) . . . . ?
C6 C7 C8 C6A 1.9(12) . . . . ?
C6 C7 C8 S5 11.2(12) . . . . ?
C6 C7 S5A C5 -23(2) . . . . ?
C6A C5 C6 C7 17.3(10) . . . . ?
C6A C5 P2 Pd1 40.6(8) . . . . ?
C6A C5 P2 Pd3 -35.2(8) . . . . ?
C6A C5 P2 Pd4 106.7(7) . . . . ?
C6A C5 P2 S2 168.0(7) . . . . ?
C6A C5 S5 C8 -20.1(14) . . . . ?
C6A C5 S5A C7 6.7(7) . . . . ?
C6A C8 S5 C5 28(2) . . . . ?
C7 C8 S5 C5 -4.8(8) . . . . ?
C8 C7 S5A C5 -1.7(9) . . . . ?
C9 C10 C11 C12 13.0(11) . . . . ?
C9 C10 C11 S6A -137(3) . . . . ?
C9 C10A C12 C11 -6.6(10) . . . . ?
C9 C10A C12 S6 153(3) . . . . ?
C10 C9 C10A C12 12.7(9) . . . . ?
C10 C9 P3 Pd1 34.8(8) . . . . ?
C10 C9 P3 Pd2 103.8(8) . . . . ?
C10 C9 P3 Pd4 -44.0(8) . . . . ?
C10 C9 P3 S3 166.5(8) . . . . ?
C10 C9 S6 C12 4.4(7) . . . . ?
C10 C9 S6A C11 -30(2) . . . . ?
C10 C11 C12 C10A -3.9(9) . . . . ?
C10 C11 C12 S6 -10.1(9) . . . . ?
C10 C11 S6A C9 32(3) . . . . ?
C10A C9 C10 C11 -14.9(10) . . . . ?
C10A C9 P3 Pd1 -133.8(7) . . . . ?
C10A C9 P3 Pd2 -64.8(7) . . . . ?
C10A C9 P3 Pd4 147.3(7) . . . . ?
C10A C9 P3 S3 -2.1(7) . . . . ?
C10A C9 S6 C12 16.5(17) . . . . ?
C10A C9 S6A C11 -1.4(5) . . . . ?
C10A C12 S6 C9 -20(2) . . . . ?
C11 C12 S6 C9 3.5(6) . . . . ?
C12 C11 S6A C9 -2.3(5) . . . . ?
C13 C14 C15 C16 1.4(7) . . . . ?
C14 C13 C18 C17 -1.9(8) . . . . ?
C14 C13 P4 C19 -77.8(3) . . . . ?
C14 C13 P4 C25 175.3(3) . . . . ?
C14 C13 P4 Pd2 48.6(4) . . . . ?
C14 C15 C16 C17 -2.0(9) . . . . ?
C15 C16 C17 C18 0.6(10) . . . . ?
C16 C17 C18 C13 1.4(10) . . . . ?
C18 C13 C14 C15 0.5(6) . . . . ?
C18 C13 P4 C19 100.4(4) . . . . ?
C18 C13 P4 C25 -6.5(4) . . . . ?
C18 C13 P4 Pd2 -133.2(4) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C19 C24 C23 -0.5(7) . . . . ?
C20 C19 P4 C13 -18.3(4) . . . . ?
C20 C19 P4 C25 89.0(4) . . . . ?
C20 C19 P4 Pd2 -147.7(3) . . . . ?
C20 C21 C22 C23 -1.3(8) . . . . ?
C21 C22 C23 C24 1.5(8) . . . . ?
C22 C23 C24 C19 -0.6(8) . . . . ?
C24 C19 C20 C21 0.6(7) . . . . ?
C24 C19 P4 C13 165.7(4) . . . . ?
C24 C19 P4 C25 -86.9(4) . . . . ?
C24 C19 P4 Pd2 36.3(4) . . . . ?
C25 C26 C27 C28 -1.1(8) . . . . ?
C26 C25 C30 C29 -2.9(7) . . . . ?
C26 C25 P4 C13 109.0(4) . . . . ?
C26 C25 P4 C19 1.3(4) . . . . ?
C26 C25 P4 Pd2 -121.6(4) . . . . ?
C26 C27 C28 C29 0.0(9) . . . . ?
C27 C28 C29 C30 -0.4(9) . . . . ?
C28 C29 C30 C25 1.9(8) . . . . ?
C30 C25 C26 C27 2.5(7) . . . . ?
C30 C25 P4 C13 -73.3(4) . . . . ?
C30 C25 P4 C19 179.1(3) . . . . ?
C30 C25 P4 Pd2 56.1(4) . . . . ?
C31 C32 C33 C34 0.4(7) . . . . ?
C32 C31 C36 C35 0.2(6) . . . . ?
C32 C31 P5 C37 167.0(3) . . . . ?
C32 C31 P5 C43 -85.9(3) . . . . ?
C32 C31 P5 Pd3 42.0(4) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C33 C34 C35 C36 -0.4(8) . . . . ?
C34 C35 C36 C31 0.2(7) . . . . ?
C36 C31 C32 C33 -0.5(6) . . . . ?
C36 C31 P5 C37 -12.6(4) . . . . ?
C36 C31 P5 C43 94.5(4) . . . . ?
C36 C31 P5 Pd3 -137.6(3) . . . . ?
C37 C38 C39 C40 0.8(8) . . . . ?
C38 C37 C42 C41 -0.2(7) . . . . ?
C38 C37 P5 C31 -84.4(4) . . . . ?
C38 C37 P5 C43 168.0(3) . . . . ?
C38 C37 P5 Pd3 38.3(4) . . . . ?
C38 C39 C40 C41 -0.3(8) . . . . ?
C39 C40 C41 C42 -0.4(8) . . . . ?
C40 C41 C42 C37 0.7(7) . . . . ?
C42 C37 C38 C39 -0.6(7) . . . . ?
C42 C37 P5 C31 91.5(4) . . . . ?
C42 C37 P5 C43 -16.1(4) . . . . ?
C42 C37 P5 Pd3 -145.7(3) . . . . ?
C43 C44 C45 C46 2.2(10) . . . . ?
C44 C43 C48 C47 0.4(7) . . . . ?
C44 C43 P5 C31 -178.7(4) . . . . ?
C44 C43 P5 C37 -71.5(4) . . . . ?
C44 C43 P5 Pd3 56.9(4) . . . . ?
C44 C45 C46 C47 -0.7(12) . . . . ?
C45 C46 C47 C48 -1.0(12) . . . . ?
C46 C47 C48 C43 1.1(10) . . . . ?
C48 C43 C44 C45 -2.0(8) . . . . ?
C48 C43 P5 C31 0.6(4) . . . . ?
C48 C43 P5 C37 107.8(4) . . . . ?
C48 C43 P5 Pd3 -123.8(4) . . . . ?
C49 C50 C51 C52 1.2(8) . . . . ?
C50 C49 C54 C53 -0.8(7) . . . . ?
C50 C49 P6 C55 -73.7(4) . . . . ?
C50 C49 P6 C61 178.0(4) . . . . ?
C50 C49 P6 Pd4 53.4(4) . . . . ?
C50 C51 C52 C53 0.0(9) . . . . ?
C51 C52 C53 C54 -1.5(8) . . . . ?
C52 C53 C54 C49 1.9(8) . . . . ?
C54 C49 C50 C51 -0.8(7) . . . . ?
C54 C49 P6 C55 105.0(4) . . . . ?
C54 C49 P6 C61 -3.4(4) . . . . ?
C54 C49 P6 Pd4 -127.9(3) . . . . ?
C55 C56 C57 C58 0.2(12) . . . . ?
C56 C55 C60 C59 0.2(9) . . . . ?
C56 C55 P6 C49 -35.0(5) . . . . ?
C56 C55 P6 C61 72.2(5) . . . . ?
C56 C55 P6 Pd4 -164.7(4) . . . . ?
C56 C57 C58 C59 -0.2(13) . . . . ?
C57 C58 C59 C60 0.1(13) . . . . ?
C58 C59 C60 C55 -0.1(10) . . . . ?
C60 C55 C56 C57 -0.2(9) . . . . ?
C60 C55 P6 C49 147.4(4) . . . . ?
C60 C55 P6 C61 -105.5(4) . . . . ?
C60 C55 P6 Pd4 17.7(5) . . . . ?
C61 C62 C63 C64 0.0(11) . . . . ?
C62 C61 C66 C65 -0.9(7) . . . . ?
C62 C61 P6 C49 115.2(4) . . . . ?
C62 C61 P6 C55 8.5(5) . . . . ?
C62 C61 P6 Pd4 -116.1(4) . . . . ?
C62 C63 C64 C65 -0.2(13) . . . . ?
C63 C64 C65 C66 -0.2(11) . . . . ?
C64 C65 C66 C61 0.7(8) . . . . ?
C66 C61 C62 C63 0.5(9) . . . . ?
C66 C61 P6 C49 -67.6(4) . . . . ?
C66 C61 P6 C55 -174.3(3) . . . . ?
C66 C61 P6 Pd4 61.0(4) . . . . ?
P1 C1 C2 C3 178.4(5) . . . . ?
P1 C1 C2A C4 -176.5(8) . . . . ?
P1 C1 S4 C4 178.9(3) . . . . ?
P1 C1 S4A C3 -175.9(3) . . . . ?
P2 C5 C6 C7 177.3(6) . . . . ?
P2 C5 C6A C8 -176.7(6) . . . . ?
P2 C5 S5 C8 -172.6(3) . . . . ?
P2 C5 S5A C7 174.2(4) . . . . ?
P3 C9 C10 C11 172.9(5) . . . . ?
P3 C9 C10A C12 -176.0(4) . . . . ?
P3 C9 S6 C12 -179.4(3) . . . . ?
P3 C9 S6A C11 179.4(3) . . . . ?
P4 C13 C14 C15 178.8(3) . . . . ?
P4 C13 C18 C17 179.9(4) . . . . ?
P4 C19 C20 C21 -175.4(4) . . . . ?
P4 C19 C24 C23 175.6(4) . . . . ?
P4 C25 C26 C27 -179.8(4) . . . . ?
P4 C25 C30 C29 179.3(4) . . . . ?
P5 C31 C32 C33 179.8(3) . . . . ?
P5 C31 C36 C35 179.8(3) . . . . ?
P5 C37 C38 C39 175.6(4) . . . . ?
P5 C37 C42 C41 -176.1(3) . . . . ?
P5 C43 C44 C45 177.3(5) . . . . ?
P5 C43 C48 C47 -178.9(4) . . . . ?
P6 C49 C50 C51 178.0(4) . . . . ?
P6 C49 C54 C53 -179.4(4) . . . . ?
P6 C55 C56 C57 -177.9(5) . . . . ?
P6 C55 C60 C59 177.9(5) . . . . ?
P6 C61 C62 C63 177.6(5) . . . . ?
P6 C61 C66 C65 -178.1(4) . . . . ?
S4 C1 C2 C3 -4.1(10) . . . . ?
S4 C1 C2A C4 -143(5) . . . . ?
S4 C1 P1 Pd1 39.1(3) . . . . ?
S4 C1 P1 Pd2 -40.7(3) . . . . ?
S4 C1 P1 Pd3 107.3(2) . . . . ?
S4 C1 P1 S1 168.9(2) . . . . ?
S4 C1 S4A C3 15.9(7) . . . . ?
S4A C1 C2 C3 133(3) . . . . ?
S4A C1 C2A C4 0.7(18) . . . . ?
S4A C1 P1 Pd1 -129.1(5) . . . . ?
S4A C1 P1 Pd2 151.1(5) . . . . ?
S4A C1 P1 Pd3 -60.9(5) . . . . ?
S4A C1 P1 S1 0.7(5) . . . . ?
S4A C1 S4 C4 -13.0(6) . . . . ?
S4A C3 C4 C2A 15.5(13) . . . . ?
S4A C3 C4 S4 8.6(9) . . . . ?
S5 C5 C6 C7 11.2(11) . . . . ?
S5 C5 C6A C8 148(2) . . . . ?
S5 C5 P2 Pd1 53.9(3) . . . . ?
S5 C5 P2 Pd3 -21.8(4) . . . . ?
S5 C5 P2 Pd4 120.0(3) . . . . ?
S5 C5 P2 S2 -178.6(3) . . . . ?
S5 C5 S5A C7 -2.2(6) . . . . ?
S5A C5 C6 C7 -152(2) . . . . ?
S5A C5 C6A C8 -12.0(11) . . . . ?
S5A C5 P2 Pd1 -123.0(3) . . . . ?
S5A C5 P2 Pd3 161.3(3) . . . . ?
S5A C5 P2 Pd4 -56.9(4) . . . . ?
S5A C5 P2 S2 4.5(4) . . . . ?
S5A C5 S5 C8 3.9(6) . . . . ?
S5A C7 C8 C6A -4.5(12) . . . . ?
S5A C7 C8 S5 4.9(12) . . . . ?
S6 C9 C10 C11 -11.4(12) . . . . ?
S6 C9 C10A C12 -156(2) . . . . ?
S6 C9 P3 Pd1 -140.6(3) . . . . ?
S6 C9 P3 Pd2 -71.6(3) . . . . ?
S6 C9 P3 Pd4 140.6(3) . . . . ?
S6 C9 P3 S3 -8.9(3) . . . . ?
S6 C9 S6A C11 5.2(4) . . . . ?
S6A C9 C10 C11 138(3) . . . . ?
S6A C9 C10A C12 5.1(9) . . . . ?
S6A C9 P3 Pd1 45.0(3) . . . . ?
S6A C9 P3 Pd2 114.0(2) . . . . ?
S6A C9 P3 Pd4 -33.8(3) . . . . ?
S6A C9 P3 S3 176.74(19) . . . . ?
S6A C9 S6 C12 -5.4(4) . . . . ?
S6A C11 C12 C10A 5.4(8) . . . . ?
S6A C11 C12 S6 -0.9(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.108 0.235 0.336 220.7 15.1 ?
2 -0.108 0.765 0.664 220.7 15.1 ?
3 0.392 0.735 0.164 220.7 15.1 ?
4 0.608 0.265 0.836 220.7 15.0 ?

_shelx_fab_file                  
;
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-17 5 4 0.0925 0.0438
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-17 5 6 0.4600 0.0678
-17 5 7 0.2384 0.0383
-17 5 8 -0.0453 -0.0773
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-17 5 10 -0.3093 0.0666
-17 5 11 -0.4103 0.1586
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-17 5 13 0.0023 0.0060
-17 5 14 0.0746 0.0767
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-17 6 14 -0.4242 0.0265
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-17 7 -1 0.6440 0.1553
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-17 7 3 0.6538 -0.0101
-17 7 4 0.2550 -0.0388
-17 7 5 0.1371 0.0312
-17 7 6 -1.2653 -0.0690
-17 7 7 -0.3574 -0.0805
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11 9 11 -0.3510 0.0498
0 0 0 0.0 0.0
;

_iucr_refine_instructions_details 
;
TITL 201610169 in P21/n #14
REM reset to P21/n #14
CELL 0.71073 15.606984 27.886848 17.615487 90 112.9305 90
ZERR 4 0.00027 0.000313 0.000325 0 0.0021 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H P Pd S
UNIT 264 216 24 16 24
DFIX 1.4 C1 C2A
DFIX 1.4 C2A C4
DFIX 1.4 C7 C8
DFIX 1.4 C6 C5
DFIX 1.4 C6A C5
DFIX 1.4 C6A C8
DFIX 1.4 C7 C6
DFIX 2.2 C8 C6
DFIX 1.4 C6 C7
FLAT C1 C2A C3 C4 S4A
ISOR 0.01 0.02 C6 C6A C7 C8
ISOR 0.01 0.02 C65 C64 C63
EADP S6 S6A
EADP C10 C10A
EADP S4 S4A
EADP C2 C2A
EADP S5 S5A
EADP C6 C6A
 
L.S. 14 0 0
PLAN  20
MPLA C1 C2 C3 C4 S1
MPLA C5 C6 C7 C8 S2
MPLA C9 C10 C11 C12 S3
MPLA C13 C14 C15 C16 C17 C18
MPLA C19 C20 C21 C22 C23 C24
MPLA C25 C26 C27 C28 C29 C30
MPLA C31 C32 C33 C34 C35 C36
MPLA C37 C38 C39 C40 C41 C42
MPLA C43 C44 C45 C46 C47 C48
MPLA C49 C50 C51 C52 C53 C54
MPLA C55 C56 C57 C58 C59 C60
MPLA C61 C62 C63 C64 C65 C66
BOND
MORE -1
BOND $H
CONF
ABIN
fmap 2
acta
OMIT 1 4 1
OMIT -1 1 3
REM <olex2.extras>
REM <HklSrc "%.\\201610169.hkl">
REM </olex2.extras>
 
WGHT    0.038700    3.516000
FVAR      11.19425   0.41601   0.76590   0.51080
C1    1    0.741956    0.444544    0.112819    11.00000    0.04651    0.03652 =
         0.05199   -0.00001    0.02473    0.00037
PART 1
C2    1    0.675911    0.408136    0.089504    31.00000    0.09459    0.10454 =
         0.07024   -0.03599    0.04922   -0.05195
AFIX  43
H2    2    0.656281    0.392963    0.126929    31.00000   -1.20000
AFIX   0
PART 0
PART 2
C2A   1    0.752380    0.445054    0.037757   -31.00000    0.09459    0.10454 =
         0.07024   -0.03599    0.04922   -0.05195
AFIX  43
H2A   2    0.801156    0.461703    0.032042   -31.00000   -1.20000
AFIX   0
PART 0
C3    1    0.641826    0.396170    0.007934    11.00000    0.10528    0.09279 =
         0.07315   -0.03277    0.03189   -0.04815
PART 1
AFIX  43
H3A   2    0.593677    0.374566   -0.017290    31.00000   -1.20000
AFIX  43
PART 0
PART 2
H3B   2    0.604086    0.370423   -0.018420   -31.00000   -1.20000
AFIX   0
PART 0
C4    1    0.686904    0.419599   -0.029817    11.00000    0.10207    0.07537 =
         0.06042   -0.01401    0.03901   -0.00364
PART 2
AFIX  43
H4B   2    0.678342    0.419525   -0.085102   -31.00000   -1.20000
AFIX  43
PART 0
PART 1
H4A   2    0.676643    0.414288   -0.084802    31.00000   -1.20000
AFIX   0
PART 0
C5    1    0.643431    0.616560    0.085780    11.00000    0.05062    0.07479 =
         0.04952    0.00935    0.02246    0.02047
PART 1
C6    1    0.625439    0.654028    0.027167    41.00000    0.06040    0.06646 =
         0.02824    0.02252    0.00889    0.02564
AFIX  43
H6    2    0.655241    0.683458    0.042486    41.00000   -1.20000
AFIX   0
PART 0
PART 2
C6A   1    0.603846    0.583902    0.017900   -41.00000    0.06040    0.06646 =
         0.02824    0.02252    0.00889    0.02564
AFIX  43
H6A   2    0.613379    0.551035    0.025597   -41.00000   -1.20000
AFIX   0
PART 0
C7    1    0.566516    0.646842   -0.048700    11.00000    0.10456    0.17590 =
         0.08353    0.02267    0.01833    0.02466
PART 1
AFIX  43
H7A   2    0.539662    0.669954   -0.089090    41.00000   -1.20000
AFIX  43
PART 0
PART 2
H7B   2    0.540369    0.666069   -0.095218   -41.00000   -1.20000
AFIX   0
PART 0
C8    1    0.553513    0.601614   -0.055830    11.00000    0.09644    0.16059 =
         0.07503   -0.02495    0.01069    0.03749
PART 2
AFIX  43
H8B   2    0.516624    0.584726   -0.102718   -41.00000   -1.20000
AFIX  43
PART 0
PART 1
H8A   2    0.522414    0.587940   -0.107488    41.00000   -1.20000
AFIX   0
PART 0
C9    1    0.949992    0.575066    0.075398    11.00000    0.04700    0.03772 =
         0.04350    0.00021    0.02315   -0.00751
PART 1
C10   1    0.869977    0.585209   -0.000576    21.00000    0.05345    0.04245 =
         0.03838   -0.00964    0.01428   -0.00373
AFIX  43
H10   2    0.810763    0.590694   -0.001591    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C10A  1    1.004434    0.558244    0.032142   -21.00000    0.05345    0.04245 =
         0.03838   -0.00964    0.01428   -0.00373
AFIX  43
H10A  2    1.059798    0.541780    0.059443   -21.00000   -1.20000
AFIX   0
PART 0
C11   1    0.889076    0.586044   -0.071349    11.00000    0.10505    0.09258 =
         0.04290   -0.00120    0.02391   -0.02824
PART 1
AFIX  43
H11   2    0.851286    0.597483   -0.123233    21.00000   -1.20000
AFIX  43
PART 0
PART 2
H11A  2    0.853357    0.592202   -0.126606   -21.00000   -1.20000
AFIX   0
PART 0
C12   1    0.974011    0.566703   -0.048144    11.00000    0.12982    0.06862 =
         0.05878   -0.00980    0.05854   -0.01992
PART 2
AFIX  43
H12A  2    1.005783    0.560375   -0.082063   -21.00000   -1.20000
AFIX  43
PART 0
PART 1
H12   2    0.996937    0.558991   -0.088066    21.00000   -1.20000
AFIX   0
PART 0
C13   1    1.128069    0.393431    0.292243    11.00000    0.04319    0.05106 =
         0.04313    0.01498    0.02086    0.01360
C14   1    1.201321    0.425311    0.308586    11.00000    0.04610    0.06521 =
         0.06678    0.02046    0.02092    0.00816
AFIX  43
H14   2    1.194917    0.456811    0.322905    11.00000   -1.20000
AFIX   0
C15   1    1.284372    0.410645    0.303778    11.00000    0.04528    0.11189 =
         0.08538    0.03498    0.03185    0.01222
AFIX  43
H15   2    1.333965    0.431830    0.315898    11.00000   -1.20000
AFIX   0
C16   1    1.291478    0.364326    0.280805    11.00000    0.08001    0.12113 =
         0.10625    0.02944    0.05881    0.05331
AFIX  43
H16   2    1.346049    0.354591    0.275831    11.00000   -1.20000
AFIX   0
C17   1    1.221367    0.332320    0.265136    11.00000    0.08856    0.09378 =
         0.14880    0.00544    0.07337    0.04065
AFIX  43
H17   2    1.228158    0.301018    0.250133    11.00000   -1.20000
AFIX   0
C18   1    1.140393    0.346421    0.271562    11.00000    0.07436    0.05910 =
         0.10691    0.00754    0.05367    0.02034
AFIX  43
H18   2    1.092803    0.324242    0.261959    11.00000   -1.20000
AFIX   0
C19   1    1.051642    0.415036    0.413071    11.00000    0.04591    0.03918 =
         0.04465    0.00239    0.01640   -0.00202
C20   1    1.126453    0.389096    0.467727    11.00000    0.04719    0.06902 =
         0.04926    0.01429    0.01665    0.01069
AFIX  43
H20   2    1.166199    0.372691    0.448874    11.00000   -1.20000
AFIX   0
C21   1    1.141091    0.387964    0.550450    11.00000    0.05397    0.09361 =
         0.05022    0.02557    0.00891   -0.00172
AFIX  43
H21   2    1.191213    0.370754    0.587047    11.00000   -1.20000
AFIX   0
C22   1    1.083677    0.411496    0.579123    11.00000    0.06848    0.08636 =
         0.03858    0.00180    0.02077   -0.01845
AFIX  43
H22   2    1.093683    0.409859    0.634672    11.00000   -1.20000
AFIX   0
C23   1    1.011100    0.437602    0.525859    11.00000    0.08800    0.09696 =
         0.05595    0.00406    0.04230    0.01541
AFIX  43
H23   2    0.972438    0.454370    0.545488    11.00000   -1.20000
AFIX   0
C24   1    0.994873    0.439232    0.443391    11.00000    0.07242    0.07972 =
         0.04596    0.01065    0.02575    0.02681
AFIX  43
H24   2    0.944909    0.456905    0.407641    11.00000   -1.20000
AFIX   0
C25   1    0.942570    0.363948    0.266703    11.00000    0.04749    0.03429 =
         0.04972    0.00606    0.02379    0.00686
C26   1    0.916180    0.336049    0.318743    11.00000    0.06289    0.06930 =
         0.05719    0.00354    0.02611   -0.01645
AFIX  43
H26   2    0.938981    0.343060    0.374758    11.00000   -1.20000
AFIX   0
C27   1    0.855694    0.297500    0.288000    11.00000    0.08676    0.06870 =
         0.09273    0.00815    0.05100   -0.02902
AFIX  43
H27   2    0.839313    0.278696    0.323848    11.00000   -1.20000
AFIX   0
C28   1    0.820416    0.287110    0.206204    11.00000    0.08246    0.05411 =
         0.08218   -0.01039    0.03300   -0.02383
AFIX  43
H28   2    0.780088    0.261326    0.186101    11.00000   -1.20000
AFIX   0
C29   1    0.844486    0.314690    0.153853    11.00000    0.09700    0.05645 =
         0.06396   -0.00935    0.03093   -0.01227
AFIX  43
H29   2    0.820741    0.307535    0.097870    11.00000   -1.20000
AFIX   0
C30   1    0.904294    0.353475    0.183416    11.00000    0.08124    0.04391 =
         0.05112    0.00147    0.02733   -0.00941
AFIX  43
H30   2    0.918711    0.372585    0.146756    11.00000   -1.20000
AFIX   0
C31   1    0.633396    0.506773    0.412145    11.00000    0.04783    0.04403 =
         0.04144   -0.00704    0.02625    0.00002
C32   1    0.726970    0.500136    0.461144    11.00000    0.04804    0.06578 =
         0.04873   -0.00164    0.02340   -0.00102
AFIX  43
H32   2    0.771631    0.516403    0.448347    11.00000   -1.20000
AFIX   0
C33   1    0.754848    0.469996    0.528175    11.00000    0.06452    0.08755 =
         0.05366    0.00720    0.02540    0.01593
AFIX  43
H33   2    0.817834    0.466214    0.560405    11.00000   -1.20000
AFIX   0
C34   1    0.690322    0.445646    0.547472    11.00000    0.09629    0.07653 =
         0.05280    0.01402    0.03998    0.01622
AFIX  43
H34   2    0.709254    0.425271    0.592843    11.00000   -1.20000
AFIX   0
C35   1    0.597038    0.451244    0.499707    11.00000    0.07941    0.07002 =
         0.06954    0.00714    0.04565   -0.00535
AFIX  43
H35   2    0.553140    0.434459    0.512806    11.00000   -1.20000
AFIX   0
C36   1    0.568084    0.481847    0.432002    11.00000    0.05418    0.05558 =
         0.05432    0.00424    0.02928   -0.00689
AFIX  43
H36   2    0.505000    0.485583    0.400097    11.00000   -1.20000
AFIX   0
C37   1    0.477947    0.533991    0.265683    11.00000    0.03482    0.05208 =
         0.04200    0.00235    0.01949   -0.00264
C38   1    0.455219    0.496067    0.211125    11.00000    0.04671    0.06560 =
         0.06204   -0.01032    0.02387   -0.00059
AFIX  43
H38   2    0.501951    0.479511    0.201833    11.00000   -1.20000
AFIX   0
C39   1    0.363138    0.482471    0.170048    11.00000    0.05007    0.08539 =
         0.07091   -0.02053    0.01440   -0.01812
AFIX  43
H39   2    0.348329    0.456613    0.133864    11.00000   -1.20000
AFIX   0
C40   1    0.293423    0.507325    0.182864    11.00000    0.03757    0.09177 =
         0.06605    0.00900    0.01242   -0.00826
AFIX  43
H40   2    0.231699    0.498220    0.155010    11.00000   -1.20000
AFIX   0
C41   1    0.314540    0.545164    0.236147    11.00000    0.03972    0.08836 =
         0.06955    0.00840    0.02517    0.00272
AFIX  43
H41   2    0.267360    0.561940    0.244353    11.00000   -1.20000
AFIX   0
C42   1    0.406636    0.558484    0.277992    11.00000    0.04099    0.07248 =
         0.05168   -0.00164    0.02487   -0.00102
AFIX  43
H42   2    0.420978    0.584073    0.314711    11.00000   -1.20000
AFIX   0
C43   1    0.597663    0.605953    0.368373    11.00000    0.04340    0.04682 =
         0.05915   -0.00407    0.02963    0.00048
C44   1    0.572923    0.645505    0.315963    11.00000    0.08474    0.04941 =
         0.08786    0.00110    0.05548    0.00426
AFIX  43
H44   2    0.561477    0.641461    0.260445    11.00000   -1.20000
AFIX   0
C45   1    0.565042    0.690886    0.345142    11.00000    0.15850    0.05171 =
         0.13681    0.00966    0.08676    0.01654
AFIX  43
H45   2    0.546439    0.716847    0.309262    11.00000   -1.20000
AFIX   0
C46   1    0.585082    0.696876    0.427615    11.00000    0.17421    0.05917 =
         0.14265   -0.02925    0.09393    0.00102
AFIX  43
H46   2    0.580609    0.727185    0.447790    11.00000   -1.20000
AFIX   0
C47   1    0.611573    0.658701    0.480444    11.00000    0.13290    0.07942 =
         0.09603   -0.03197    0.06023   -0.00816
AFIX  43
H47   2    0.625859    0.663412    0.536324    11.00000   -1.20000
AFIX   0
C48   1    0.617409    0.612708    0.451392    11.00000    0.07514    0.05532 =
         0.07619   -0.01572    0.04020   -0.00454
AFIX  43
H48   2    0.634422    0.586825    0.487523    11.00000   -1.20000
AFIX   0
C49   1    0.961579    0.763231    0.204992    11.00000    0.04122    0.03548 =
         0.05420   -0.00665    0.01700   -0.00814
C50   1    0.903394    0.782614    0.239717    11.00000    0.07388    0.04794 =
         0.07355   -0.00966    0.04063   -0.00095
AFIX  43
H50   2    0.883806    0.763773    0.273479    11.00000   -1.20000
AFIX   0
C51   1    0.874375    0.829671    0.224499    11.00000    0.07480    0.05272 =
         0.10742   -0.02283    0.04761    0.00649
AFIX  43
H51   2    0.836290    0.842213    0.249132    11.00000   -1.20000
AFIX   0
C52   1    0.899949    0.857936    0.174708    11.00000    0.06888    0.03450 =
         0.12191    0.00182    0.03967   -0.00085
AFIX  43
H52   2    0.879682    0.889567    0.165219    11.00000   -1.20000
AFIX   0
C53   1    0.956128    0.839562    0.138229    11.00000    0.07470    0.04474 =
         0.11522    0.01966    0.04460    0.00148
AFIX  43
H53   2    0.973021    0.858433    0.102771    11.00000   -1.20000
AFIX   0
C54   1    0.987773    0.792329    0.154700    11.00000    0.05660    0.04212 =
         0.09214    0.00482    0.03922    0.00033
AFIX  43
H54   2    1.027356    0.780309    0.131188    11.00000   -1.20000
AFIX   0
C55   1    1.086159    0.706269    0.336420    11.00000    0.04546    0.05075 =
         0.06568   -0.00350    0.01713   -0.00027
C56   1    1.142722    0.745899    0.363238    11.00000    0.07123    0.07534 =
         0.09875   -0.00480   -0.00489   -0.02153
AFIX  43
H56   2    1.137030    0.771535    0.327828    11.00000   -1.20000
AFIX   0
C57   1    1.208915    0.747141    0.444460    11.00000    0.09121    0.11029 =
         0.11868   -0.01552   -0.01938   -0.01204
AFIX  43
H57   2    1.247120    0.773845    0.462973    11.00000   -1.20000
AFIX   0
C58   1    1.217818    0.709959    0.496154    11.00000    0.09751    0.12415 =
         0.08051   -0.01481   -0.02253    0.01259
AFIX  43
H58   2    1.262224    0.711303    0.549821    11.00000   -1.20000
AFIX   0
C59   1    1.163046    0.670926    0.470807    11.00000    0.10224    0.11162 =
         0.07739    0.01969    0.00551    0.01150
AFIX  43
H59   2    1.169531    0.645509    0.506813    11.00000   -1.20000
AFIX   0
C60   1    1.096456    0.668888    0.390089    11.00000    0.07323    0.07784 =
         0.06490    0.00789    0.01192   -0.00481
AFIX  43
H60   2    1.058724    0.641949    0.372524    11.00000   -1.20000
AFIX   0
C61   1    1.070475    0.690513    0.169246    11.00000    0.07145    0.03331 =
         0.08748    0.00655    0.05198   -0.00275
C62   1    1.164915    0.681909    0.205278    11.00000    0.10118    0.09797 =
         0.12385    0.03050    0.07886    0.03289
AFIX  43
H62   2    1.195648    0.682456    0.262337    11.00000   -1.20000
AFIX   0
C63   1    1.214867    0.672219    0.154744    11.00000    0.11359    0.14087 =
         0.15425    0.03854    0.08638    0.04293
AFIX  43
H63   2    1.278540    0.666362    0.178120    11.00000   -1.20000
AFIX   0
C64   1    1.168341    0.671660    0.072235    11.00000    0.14830    0.10663 =
         0.14489    0.01867    0.10742    0.02450
AFIX  43
H64   2    1.201319    0.665379    0.039299    11.00000   -1.20000
AFIX   0
C65   1    1.074805    0.679923    0.034877    11.00000    0.14963    0.06280 =
         0.10057    0.00206    0.08637   -0.01525
AFIX  43
H65   2    1.044668    0.679380   -0.022236    11.00000   -1.20000
AFIX   0
C66   1    1.025827    0.689177    0.084600    11.00000    0.11114    0.05059 =
         0.08907   -0.00954    0.06931   -0.01965
AFIX  43
H66   2    0.962027    0.694538    0.060329    11.00000   -1.20000
AFIX   0
P1    3    0.804913    0.473882    0.209182    11.00000    0.03591    0.02955 =
         0.04521    0.00389    0.02183   -0.00005
P2    3    0.719373    0.608429    0.193313    11.00000    0.03521    0.03574 =
         0.04356    0.00483    0.01948    0.00764
P3    3    0.959666    0.576648    0.180935    11.00000    0.03096    0.03143 =
         0.03638    0.00372    0.01680    0.00021
P4    3    1.021745    0.414982    0.301820    11.00000    0.03926    0.03325 =
         0.04012    0.00790    0.01846    0.00700
P5    3    0.601199    0.547616    0.323920    11.00000    0.03319    0.04270 =
         0.04279   -0.00186    0.02132   -0.00113
P6    3    1.000838    0.701000    0.230436    11.00000    0.04475    0.03395 =
         0.05181   -0.00104    0.02340   -0.00373
PD1   4    0.826264    0.552832    0.192736    11.00000    0.03013    0.02835 =
         0.04123    0.00590    0.01925    0.00245
PD2   4    0.958919    0.485978    0.239445    11.00000    0.03249    0.03183 =
         0.03818    0.00644    0.01684    0.00549
PD3   4    0.696195    0.539033    0.252485    11.00000    0.03394    0.03935 =
         0.04301    0.00203    0.02245   -0.00035
PD4   4    0.891292    0.642357    0.210839    11.00000    0.04003    0.02847 =
         0.04123    0.00179    0.01946   -0.00007
S1    5    0.743185    0.456876    0.286923    11.00000    0.05457    0.04117 =
         0.05778    0.00748    0.03609   -0.00207
S2    5    0.763409    0.674405    0.239744    11.00000    0.05749    0.03611 =
         0.07497   -0.00389    0.03576    0.00721
S3    5    1.079673    0.543373    0.250692    11.00000    0.03014    0.04907 =
         0.05360    0.01152    0.01438    0.00369
PART 1
S4    5    0.763247    0.459238    0.028033    31.00000    0.10479    0.08147 =
         0.06197   -0.01664    0.05001   -0.03365
PART 0
PART 2
S4A   5    0.651088    0.411785    0.102285   -31.00000    0.10479    0.08147 =
         0.06197   -0.01664    0.05001   -0.03365
PART 0
PART 1
S5    5    0.595588    0.564708    0.034357    41.00000    0.15024    0.09974 =
         0.08616    0.00864   -0.00989    0.03482
PART 0
PART 2
S5A   5    0.631750    0.673668    0.045506   -41.00000    0.15024    0.09974 =
         0.08616    0.00864   -0.00989    0.03482
PART 0
PART 1
S6    5    1.040436    0.556006    0.052077    21.00000    0.06668    0.07431 =
         0.04954    0.00706    0.02255    0.00121
PART 0
PART 2
S6A   5    0.848392    0.598983    0.002231   -21.00000    0.06668    0.07431 =
         0.04954    0.00706    0.02255    0.00121
HKLF 4
 
REM  201610169 in P21/n #14
REM R1 =  0.0371 for   11547 Fo > 4sig(Fo)  and  0.0494 for all   14396 data
REM    760 parameters refined using     53 restraints
 
END  
     
WGHT      0.0387      3.5725 

REM Highest difference peak  1.268,  deepest hole -0.862,  1-sigma level  0.083
Q1    1   0.9511  0.6297  0.2314  11.00000  0.05    1.27
Q2    1   0.6839  0.5738  0.2327  11.00000  0.05    1.22
Q3    1   0.9021  0.4750  0.2467  11.00000  0.05    0.99
Q4    1   0.5811  0.5463  0.0619  11.00000  0.05    0.74
Q5    1   1.0793  0.5547  0.0884  11.00000  0.05    0.61
Q6    1   0.8468  0.5506  0.2445  11.00000  0.05    0.56
Q7    1   0.9625  0.4552  0.2755  11.00000  0.05    0.53
Q8    1   0.5986  0.6864  0.0616  11.00000  0.05    0.48
Q9    1   0.8998  0.6206  0.2565  11.00000  0.05    0.46
Q10   1   0.9051  0.5865  0.0333  11.00000  0.05    0.44
Q11   1   0.8208  0.5791  0.1537  11.00000  0.05    0.43
Q12   1   0.5778  0.6008  0.0392  11.00000  0.05    0.43
Q13   1   0.9884  0.5741  0.0572  11.00000  0.05    0.41
Q14   1   0.9717  0.5449  0.2158  11.00000  0.05    0.39
Q15   1   0.6032  0.5287  0.3720  11.00000  0.05    0.38
Q16   1   1.2529  0.6869  0.1913  11.00000  0.05    0.38
Q17   1   0.7157  0.5376  0.3112  11.00000  0.05    0.37
Q18   1   0.9558  0.6648  0.2441  11.00000  0.05    0.37
Q19   1   0.6243  0.4333  0.0743  11.00000  0.05    0.37
Q20   1   1.0884  0.5686  0.2920  11.00000  0.05    0.37

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0371 for 11547 Fo > 4sig(Fo) and 0.0494 for all 37062 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.27, deepest hole -0.86
  REM Mean Shift 0, Max Shift -0.003.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0494
  REM R1_gt = 0.0371
  REM wR_ref = 0.0906
  REM GOOF = 1.045
  REM Shift_max = -0.003
  REM Shift_mean = 0
  REM Reflections_all = 37062
  REM Reflections_gt = 11547
  REM Parameters = n/a
  REM Hole = -0.86
  REM Peak = 1.27
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
