# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_4S
_database_code_depnum_ccdc_archive 'CCDC 1523693'
_audit_update_record             
;
2016-12-20 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                       AUDIT DETAILS                                        #
#----------------------------------------------------------------------------#

_audit_creation_date             2015-07-31T10:54:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C61 H68 Cl2 N4 O11 P2 Pd1 S2'
_chemical_formula_sum            'C61 H68 Cl2 N4 O11 P2 Pd S2'
_chemical_formula_weight         1336.55
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.305(4)
_cell_length_b                   14.001(7)
_cell_length_c                   17.266(10)
_cell_angle_alpha                84.02(3)
_cell_angle_beta                 76.24(3)
_cell_angle_gamma                80.48(3)
_cell_volume                     3074(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    231
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      17.31
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 -1 0.136
8 -1 -6 0.14
1 8 1 0.148
-6 1 4 0.145
1 -1 7 0.109
-1 1 -6 0.096

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.823

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.1
_diffrn_reflns_number            23595
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_full        26.5
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_total             12571
_reflns_number_gt                7933
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SIR2002 (Giacovazzo et al, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0562P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12571
_refine_ls_number_parameters     773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.35866(2) 0.17008(2) 0.733840(19) 0.02542(9) Uani 1 1 d . . .
P1 P -0.26708(8) 0.53240(7) 0.87659(6) 0.0266(2) Uani 1 1 d . . .
P2 P -0.01519(7) 0.10968(7) 0.83709(6) 0.0242(2) Uani 1 1 d . . .
S1 S 0.41211(8) 0.64898(7) 0.64746(6) 0.0278(2) Uani 1 1 d . . .
S2 S 0.82572(8) -0.08133(8) 0.62956(7) 0.0335(2) Uani 1 1 d . . .
Cl1 Cl 0.39622(8) 0.09710(8) 0.85620(6) 0.0340(2) Uani 1 1 d . . .
Cl2 Cl 0.30118(8) 0.32124(7) 0.79252(6) 0.0322(2) Uani 1 1 d . . .
N1 N 0.3581(3) 0.3053(2) 0.5868(2) 0.0286(7) Uani 1 1 d . . .
N2 N 0.2745(2) 0.1862(2) 0.5909(2) 0.0285(7) Uani 1 1 d . . .
N3 N 0.3254(3) 0.0271(2) 0.6337(2) 0.0289(7) Uani 1 1 d . . .
N4 N 0.4654(3) -0.0270(3) 0.6724(2) 0.0353(8) Uani 1 1 d . . .
O1 O 0.3062(3) 0.6601(2) 0.6961(2) 0.0478(8) Uani 1 1 d . . .
O2 O 0.4171(2) 0.6893(2) 0.56728(18) 0.0392(7) Uani 1 1 d . . .
O3 O 0.4859(3) 0.6822(2) 0.6846(2) 0.0492(9) Uani 1 1 d . . .
O4 O 0.7749(2) -0.1636(2) 0.6665(2) 0.0528(9) Uani 1 1 d . . .
O5 O 0.8437(3) -0.0761(3) 0.5436(2) 0.0532(9) Uani 1 1 d . . .
O6 O 0.9210(2) -0.0753(2) 0.6548(2) 0.0468(8) Uani 1 1 d . . .
O7 O 0.7108(3) -0.3412(3) 0.6607(2) 0.0503(9) Uani 1 1 d . . .
O12 O 0.8786(3) 0.0949(3) 0.4514(3) 0.0615(10) Uani 1 1 d . . .
O9 O -0.1058(3) 0.5352(3) 0.5912(3) 0.0719(12) Uani 1 1 d . . .
O10 O 0.1113(4) 0.5512(4) 0.5451(3) 0.0766(13) Uani 1 1 d . . .
O11 O 0.2263(5) 0.7162(4) 0.5081(4) 0.0973(19) Uani 1 1 d . . .
C1 C 0.3291(3) 0.2273(3) 0.6317(2) 0.0258(8) Uani 1 1 d . . .
C2 C 0.2692(3) 0.2393(3) 0.5199(3) 0.0351(10) Uani 1 1 d . . .
H2 H 0.2365 0.2257 0.4811 0.042 Uiso 1 1 calc R . .
C3 C 0.3205(4) 0.3144(3) 0.5178(3) 0.0362(10) Uani 1 1 d . . .
H3 H 0.3294 0.3638 0.4774 0.043 Uiso 1 1 calc R . .
C4 C 0.3881(3) 0.0475(3) 0.6787(3) 0.0296(9) Uani 1 1 d . . .
C5 C 0.3635(4) -0.0609(3) 0.5998(3) 0.0392(11) Uani 1 1 d . . .
H5 H 0.3336 -0.0909 0.5671 0.047 Uiso 1 1 calc R . .
C6 C 0.4509(4) -0.0932(3) 0.6235(3) 0.0430(12) Uani 1 1 d . . .
H6 H 0.495 -0.1507 0.6098 0.052 Uiso 1 1 calc R . .
C7 C 0.2385(3) 0.0945(3) 0.6176(3) 0.0314(9) Uani 1 1 d . . .
H7A H 0.1832 0.1013 0.6656 0.038 Uiso 1 1 calc R . .
H7B H 0.2112 0.0717 0.5767 0.038 Uiso 1 1 calc R . .
C8 C 0.4288(3) 0.3654(3) 0.6039(3) 0.0319(9) Uani 1 1 d . . .
H8A H 0.492 0.361 0.5617 0.038 Uiso 1 1 calc R . .
H8B H 0.4484 0.3405 0.6536 0.038 Uiso 1 1 calc R . .
C9 C 0.3804(3) 0.4716(3) 0.6106(3) 0.0333(9) Uani 1 1 d . . .
H9A H 0.3719 0.501 0.5587 0.04 Uiso 1 1 calc R . .
H9B H 0.3122 0.4767 0.647 0.04 Uiso 1 1 calc R . .
C10 C 0.4529(3) 0.5233(3) 0.6416(3) 0.0353(10) Uani 1 1 d . . .
H10A H 0.5221 0.5128 0.6069 0.042 Uiso 1 1 calc R . .
H10B H 0.4581 0.4946 0.6944 0.042 Uiso 1 1 calc R . .
C11 C 0.5605(3) -0.0308(3) 0.7001(3) 0.0422(11) Uani 1 1 d . . .
H11A H 0.5943 -0.0975 0.7032 0.051 Uiso 1 1 calc R . .
H11B H 0.5435 -0.0074 0.7532 0.051 Uiso 1 1 calc R . .
C12 C 0.6351(3) 0.0309(3) 0.6439(3) 0.0446(12) Uani 1 1 d . . .
H12A H 0.6454 0.0113 0.5899 0.054 Uiso 1 1 calc R . .
H12B H 0.6025 0.0982 0.6446 0.054 Uiso 1 1 calc R . .
C13 C 0.7393(4) 0.0242(3) 0.6635(4) 0.0492(13) Uani 1 1 d . . .
H13A H 0.7298 0.0242 0.721 0.059 Uiso 1 1 calc R . .
H13B H 0.7708 0.0811 0.6395 0.059 Uiso 1 1 calc R . .
C21 C -0.3125(3) 0.4515(3) 0.8225(3) 0.0315(9) Uani 1 1 d . . .
C22 C -0.4114(4) 0.4239(4) 0.8528(3) 0.0444(11) Uani 1 1 d . . .
H22 H -0.454 0.4483 0.8995 0.053 Uiso 1 1 calc R . .
C23 C -0.4449(4) 0.3594(4) 0.8120(4) 0.0500(13) Uani 1 1 d . . .
H23 H -0.51 0.3394 0.8319 0.06 Uiso 1 1 calc R . .
C24 C -0.3829(5) 0.3254(4) 0.7429(4) 0.0550(15) Uani 1 1 d . . .
H24 H -0.4058 0.2817 0.7164 0.066 Uiso 1 1 calc R . .
C25 C -0.2864(4) 0.3548(4) 0.7116(3) 0.0507(14) Uani 1 1 d . . .
H25 H -0.2453 0.3321 0.6637 0.061 Uiso 1 1 calc R . .
C26 C -0.2511(4) 0.4184(3) 0.7518(3) 0.0382(10) Uani 1 1 d . . .
H26 H -0.1863 0.4386 0.7311 0.046 Uiso 1 1 calc R . .
C31 C -0.3642(3) 0.6371(3) 0.8985(3) 0.0300(9) Uani 1 1 d . . .
C32 C -0.4234(3) 0.6742(3) 0.8436(3) 0.0333(9) Uani 1 1 d . . .
H32 H -0.4186 0.6409 0.7987 0.04 Uiso 1 1 calc R . .
C33 C -0.4893(3) 0.7605(3) 0.8557(3) 0.0400(11) Uani 1 1 d . . .
H33 H -0.5285 0.7862 0.8184 0.048 Uiso 1 1 calc R . .
C34 C -0.4976(3) 0.8091(4) 0.9230(3) 0.0443(12) Uani 1 1 d . . .
H34 H -0.5418 0.8678 0.9305 0.053 Uiso 1 1 calc R . .
C35 C -0.4413(3) 0.7715(3) 0.9788(3) 0.0428(12) Uani 1 1 d . . .
H35 H -0.4484 0.8038 1.0246 0.051 Uiso 1 1 calc R . .
C36 C -0.3739(3) 0.6855(3) 0.9667(3) 0.0343(10) Uani 1 1 d . . .
H36 H -0.3349 0.66 1.0041 0.041 Uiso 1 1 calc R . .
C41 C -0.1459(3) 0.5682(3) 0.8195(2) 0.0279(9) Uani 1 1 d . . .
C42 C -0.0553(3) 0.5000(3) 0.8095(3) 0.0317(9) Uani 1 1 d . . .
H42 H -0.0581 0.437 0.8323 0.038 Uiso 1 1 calc R . .
C43 C 0.0392(3) 0.5263(3) 0.7656(3) 0.0363(10) Uani 1 1 d . . .
H43 H 0.0994 0.4807 0.7589 0.044 Uiso 1 1 calc R . .
C44 C 0.0439(3) 0.6181(4) 0.7324(3) 0.0387(11) Uani 1 1 d . . .
H44 H 0.1073 0.6353 0.7028 0.046 Uiso 1 1 calc R . .
C45 C -0.0459(4) 0.6866(4) 0.7425(3) 0.0425(11) Uani 1 1 d . . .
H45 H -0.0423 0.7498 0.7206 0.051 Uiso 1 1 calc R . .
C46 C -0.1406(3) 0.6607(3) 0.7853(3) 0.0328(9) Uani 1 1 d . . .
H46 H -0.2009 0.7062 0.7909 0.039 Uiso 1 1 calc R . .
C51 C -0.2461(3) 0.4787(3) 0.9711(3) 0.0298(9) Uani 1 1 d . . .
C52 C -0.3148(4) 0.4229(4) 1.0210(3) 0.0448(11) Uani 1 1 d . . .
H52 H -0.3651 0.3998 1.0015 0.054 Uiso 1 1 calc R . .
C53 C -0.3086(4) 0.4016(4) 1.0997(3) 0.0503(13) Uani 1 1 d . . .
H53 H -0.3561 0.3656 1.1336 0.06 Uiso 1 1 calc R . .
C54 C -0.2334(4) 0.4328(4) 1.1281(3) 0.0453(11) Uani 1 1 d . . .
H54 H -0.2296 0.4176 1.1812 0.054 Uiso 1 1 calc R . .
C55 C -0.1633(4) 0.4865(3) 1.0789(3) 0.0407(11) Uani 1 1 d . . .
H55 H -0.1118 0.5074 1.0984 0.049 Uiso 1 1 calc R . .
C56 C -0.1693(3) 0.5093(3) 1.0010(3) 0.0342(9) Uani 1 1 d . . .
H56 H -0.1216 0.5457 0.9676 0.041 Uiso 1 1 calc R . .
C61 C -0.1422(3) 0.0710(3) 0.8661(2) 0.0263(8) Uani 1 1 d . . .
C62 C -0.1543(3) -0.0177(3) 0.9063(3) 0.0419(11) Uani 1 1 d . . .
H62 H -0.0961 -0.0603 0.9154 0.05 Uiso 1 1 calc R . .
C63 C -0.2530(4) -0.0436(4) 0.9333(4) 0.0514(13) Uani 1 1 d . . .
H63 H -0.2615 -0.1024 0.9626 0.062 Uiso 1 1 calc R . .
C64 C -0.3392(3) 0.0175(4) 0.9169(3) 0.0461(12) Uani 1 1 d . . .
H64 H -0.4052 -0.0015 0.933 0.055 Uiso 1 1 calc R . .
C65 C -0.3276(3) 0.1051(4) 0.8773(3) 0.0418(11) Uani 1 1 d . . .
H65 H -0.3858 0.1467 0.867 0.05 Uiso 1 1 calc R . .
C66 C -0.2290(3) 0.1329(3) 0.8521(3) 0.0345(10) Uani 1 1 d . . .
H66 H -0.2214 0.1936 0.8256 0.041 Uiso 1 1 calc R . .
C71 C 0.0844(3) 0.0056(3) 0.8219(2) 0.0249(8) Uani 1 1 d . . .
C72 C 0.0801(3) -0.0588(3) 0.7673(3) 0.0324(9) Uani 1 1 d . . .
H72 H 0.0237 -0.0505 0.7429 0.039 Uiso 1 1 calc R . .
C73 C 0.1600(3) -0.1353(3) 0.7491(3) 0.0343(10) Uani 1 1 d . . .
H73 H 0.1576 -0.178 0.712 0.041 Uiso 1 1 calc R . .
C74 C 0.2430(3) -0.1487(3) 0.7857(3) 0.0332(9) Uani 1 1 d . . .
H74 H 0.2966 -0.2003 0.7734 0.04 Uiso 1 1 calc R . .
C75 C 0.2467(3) -0.0852(3) 0.8407(3) 0.0353(10) Uani 1 1 d . . .
H75 H 0.3026 -0.0942 0.8657 0.042 Uiso 1 1 calc R . .
C76 C 0.1672(3) -0.0082(3) 0.8587(3) 0.0304(9) Uani 1 1 d . . .
H76 H 0.1697 0.0343 0.8959 0.036 Uiso 1 1 calc R . .
C81 C 0.0028(3) 0.1766(3) 0.9148(2) 0.0260(8) Uani 1 1 d . . .
C82 C -0.0758(3) 0.1889(3) 0.9844(3) 0.0317(9) Uani 1 1 d . . .
H82 H -0.1388 0.1657 0.9895 0.038 Uiso 1 1 calc R . .
C83 C -0.0586(4) 0.2357(3) 1.0455(3) 0.0399(11) Uani 1 1 d . . .
H83 H -0.1104 0.2442 1.0921 0.048 Uiso 1 1 calc R . .
C84 C 0.0340(4) 0.2697(3) 1.0379(3) 0.0429(11) Uani 1 1 d . . .
H84 H 0.0445 0.3013 1.0795 0.051 Uiso 1 1 calc R . .
C85 C 0.1124(4) 0.2579(3) 0.9691(3) 0.0377(10) Uani 1 1 d . . .
H85 H 0.1755 0.2807 0.9648 0.045 Uiso 1 1 calc R . .
C86 C 0.0962(3) 0.2117(3) 0.9070(3) 0.0327(9) Uani 1 1 d . . .
H86 H 0.1478 0.2044 0.8602 0.039 Uiso 1 1 calc R . .
C91 C -0.0088(3) 0.1835(3) 0.7456(2) 0.0279(9) Uani 1 1 d . . .
C92 C 0.0330(3) 0.2690(3) 0.7318(3) 0.0360(10) Uani 1 1 d . . .
H92 H 0.0555 0.2927 0.7722 0.043 Uiso 1 1 calc R . .
C93 C 0.0416(4) 0.3190(3) 0.6588(3) 0.0418(11) Uani 1 1 d . . .
H93 H 0.0702 0.3766 0.6496 0.05 Uiso 1 1 calc R . .
C94 C 0.0084(4) 0.2852(4) 0.5989(3) 0.0442(11) Uani 1 1 d . . .
H94 H 0.0131 0.3207 0.5499 0.053 Uiso 1 1 calc R . .
C95 C -0.0319(3) 0.1987(4) 0.6107(3) 0.0396(11) Uani 1 1 d . . .
H95 H -0.052 0.1747 0.5693 0.048 Uiso 1 1 calc R . .
C96 C -0.0421(3) 0.1483(3) 0.6844(3) 0.0341(10) Uani 1 1 d . . .
H96 H -0.0711 0.091 0.6936 0.041 Uiso 1 1 calc R . .
H4W H 0.177(5) 0.727(5) 0.569(4) 0.08 Uiso 1 1 d . . .
H7W H 0.730(5) -0.273(5) 0.656(4) 0.074 Uiso 1 1 d . . .
H3W H 0.288(7) 0.710(6) 0.519(5) 0.114 Uiso 1 1 d . . .
H2W H 0.150(4) 0.606(4) 0.527(3) 0.048 Uiso 1 1 d . . .
H10W H 0.947(7) 0.083(7) 0.428(6) 0.125 Uiso 1 1 d . . .
H1W H 0.126(7) 0.517(7) 0.492(6) 0.137 Uiso 1 1 d . . .
H9W H 0.872(7) 0.034(7) 0.484(6) 0.135 Uiso 1 1 d . . .
H8W H 0.638(6) -0.324(5) 0.656(4) 0.098 Uiso 1 1 d . . .
H5W H -0.166 0.5775 0.6124 0.08(2) Uiso 1 1 d . . .
H6W H -0.0466 0.547 0.5785 0.06 Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 1.959(4) . ?
Pd1 C4 1.986(4) . ?
Pd1 Cl2 2.3734(15) . ?
Pd1 Cl1 2.3751(16) . ?
P1 C51 1.788(4) . ?
P1 C31 1.794(4) . ?
P1 C41 1.798(4) . ?
P1 C21 1.799(4) . ?
P2 C91 1.787(4) . ?
P2 C71 1.795(4) . ?
P2 C81 1.796(4) . ?
P2 C61 1.801(4) . ?
S1 O2 1.430(3) . ?
S1 O3 1.451(3) . ?
S1 O1 1.451(3) . ?
S1 C10 1.760(4) . ?
S2 O5 1.442(4) . ?
S2 O4 1.445(4) . ?
S2 O6 1.452(3) . ?
S2 C13 1.774(5) . ?
N1 C1 1.328(5) . ?
N1 C3 1.383(5) . ?
N1 C8 1.459(5) . ?
N2 C1 1.349(5) . ?
N2 C2 1.377(6) . ?
N2 C7 1.437(5) . ?
N3 C4 1.347(5) . ?
N3 C5 1.386(5) . ?
N3 C7 1.429(5) . ?
N4 C4 1.332(5) . ?
N4 C6 1.382(6) . ?
N4 C11 1.445(6) . ?
C2 C3 1.340(6) . ?
C5 C6 1.319(7) . ?
C8 C9 1.524(6) . ?
C9 C10 1.515(5) . ?
C11 C12 1.524(7) . ?
C12 C13 1.490(7) . ?
C21 C26 1.375(6) . ?
C21 C22 1.397(6) . ?
C22 C23 1.389(7) . ?
C23 C24 1.359(8) . ?
C24 C25 1.382(8) . ?
C25 C26 1.384(6) . ?
C31 C32 1.379(6) . ?
C31 C36 1.389(6) . ?
C32 C33 1.375(6) . ?
C33 C34 1.379(7) . ?
C34 C35 1.369(7) . ?
C35 C36 1.380(6) . ?
C41 C46 1.372(6) . ?
C41 C42 1.396(6) . ?
C42 C43 1.390(6) . ?
C43 C44 1.357(7) . ?
C44 C45 1.391(7) . ?
C45 C46 1.385(6) . ?
C51 C52 1.381(6) . ?
C51 C56 1.392(6) . ?
C52 C53 1.380(7) . ?
C53 C54 1.362(7) . ?
C54 C55 1.371(7) . ?
C55 C56 1.369(6) . ?
C61 C62 1.373(6) . ?
C61 C66 1.379(6) . ?
C62 C63 1.380(6) . ?
C63 C64 1.381(7) . ?
C64 C65 1.353(7) . ?
C65 C66 1.387(6) . ?
C71 C76 1.376(5) . ?
C71 C72 1.388(5) . ?
C72 C73 1.382(6) . ?
C73 C74 1.376(6) . ?
C74 C75 1.381(6) . ?
C75 C76 1.383(6) . ?
C81 C86 1.383(6) . ?
C81 C82 1.397(6) . ?
C82 C83 1.379(6) . ?
C83 C84 1.366(7) . ?
C84 C85 1.386(7) . ?
C85 C86 1.384(6) . ?
C91 C92 1.378(6) . ?
C91 C96 1.399(6) . ?
C92 C93 1.367(7) . ?
C93 C94 1.369(7) . ?
C94 C95 1.381(7) . ?
C95 C96 1.379(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C4 82.98(17) . . ?
C1 Pd1 Cl2 91.33(12) . . ?
C4 Pd1 Cl2 171.71(12) . . ?
C1 Pd1 Cl1 178.60(11) . . ?
C4 Pd1 Cl1 95.65(13) . . ?
Cl2 Pd1 Cl1 90.06(5) . . ?
C51 P1 C31 105.8(2) . . ?
C51 P1 C41 107.92(19) . . ?
C31 P1 C41 110.35(19) . . ?
C51 P1 C21 112.5(2) . . ?
C31 P1 C21 109.75(19) . . ?
C41 P1 C21 110.3(2) . . ?
C91 P2 C71 109.35(19) . . ?
C91 P2 C81 111.01(19) . . ?
C71 P2 C81 109.45(18) . . ?
C91 P2 C61 108.17(19) . . ?
C71 P2 C61 109.72(18) . . ?
C81 P2 C61 109.12(18) . . ?
O2 S1 O3 112.8(2) . . ?
O2 S1 O1 112.5(2) . . ?
O3 S1 O1 113.1(2) . . ?
O2 S1 C10 106.6(2) . . ?
O3 S1 C10 104.94(19) . . ?
O1 S1 C10 106.2(2) . . ?
O5 S2 O4 112.2(2) . . ?
O5 S2 O6 111.0(2) . . ?
O4 S2 O6 113.9(2) . . ?
O5 S2 C13 107.7(3) . . ?
O4 S2 C13 106.7(2) . . ?
O6 S2 C13 104.7(2) . . ?
C1 N1 C3 109.9(3) . . ?
C1 N1 C8 124.5(4) . . ?
C3 N1 C8 125.3(4) . . ?
C1 N2 C2 110.4(3) . . ?
C1 N2 C7 122.1(4) . . ?
C2 N2 C7 127.2(3) . . ?
C4 N3 C5 111.0(4) . . ?
C4 N3 C7 122.5(3) . . ?
C5 N3 C7 126.1(4) . . ?
C4 N4 C6 110.2(4) . . ?
C4 N4 C11 125.3(4) . . ?
C6 N4 C11 123.7(4) . . ?
N1 C1 N2 106.0(4) . . ?
N1 C1 Pd1 131.3(3) . . ?
N2 C1 Pd1 122.6(3) . . ?
C3 C2 N2 106.1(4) . . ?
C2 C3 N1 107.5(4) . . ?
N4 C4 N3 104.9(3) . . ?
N4 C4 Pd1 133.3(3) . . ?
N3 C4 Pd1 121.7(3) . . ?
C6 C5 N3 105.7(4) . . ?
C5 C6 N4 108.1(4) . . ?
N3 C7 N2 107.8(3) . . ?
N1 C8 C9 112.7(3) . . ?
C10 C9 C8 108.0(3) . . ?
C9 C10 S1 113.9(3) . . ?
N4 C11 C12 110.9(4) . . ?
C13 C12 C11 114.7(4) . . ?
C12 C13 S2 112.9(3) . . ?
C26 C21 C22 120.6(4) . . ?
C26 C21 P1 120.3(3) . . ?
C22 C21 P1 119.1(3) . . ?
C23 C22 C21 118.9(5) . . ?
C24 C23 C22 120.1(5) . . ?
C23 C24 C25 121.1(4) . . ?
C24 C25 C26 119.6(5) . . ?
C21 C26 C25 119.6(4) . . ?
C32 C31 C36 119.9(4) . . ?
C32 C31 P1 119.4(3) . . ?
C36 C31 P1 120.4(3) . . ?
C33 C32 C31 119.7(4) . . ?
C34 C33 C32 120.2(4) . . ?
C35 C34 C33 120.5(4) . . ?
C34 C35 C36 119.7(4) . . ?
C35 C36 C31 120.0(4) . . ?
C46 C41 C42 119.4(4) . . ?
C46 C41 P1 121.5(3) . . ?
C42 C41 P1 119.1(3) . . ?
C43 C42 C41 119.9(4) . . ?
C44 C43 C42 120.3(4) . . ?
C43 C44 C45 120.0(4) . . ?
C46 C45 C44 120.1(4) . . ?
C41 C46 C45 120.2(4) . . ?
C52 C51 C56 118.8(4) . . ?
C52 C51 P1 122.3(3) . . ?
C56 C51 P1 117.8(3) . . ?
C53 C52 C51 119.8(4) . . ?
C54 C53 C52 120.6(4) . . ?
C53 C54 C55 120.3(5) . . ?
C56 C55 C54 119.8(4) . . ?
C55 C56 C51 120.6(4) . . ?
C62 C61 C66 119.5(4) . . ?
C62 C61 P2 120.4(3) . . ?
C66 C61 P2 120.0(3) . . ?
C61 C62 C63 119.9(4) . . ?
C62 C63 C64 120.2(5) . . ?
C65 C64 C63 120.0(4) . . ?
C64 C65 C66 120.1(4) . . ?
C61 C66 C65 120.2(4) . . ?
C76 C71 C72 119.7(4) . . ?
C76 C71 P2 122.0(3) . . ?
C72 C71 P2 118.2(3) . . ?
C73 C72 C71 119.8(4) . . ?
C74 C73 C72 120.4(4) . . ?
C73 C74 C75 119.8(4) . . ?
C74 C75 C76 120.0(4) . . ?
C71 C76 C75 120.3(4) . . ?
C86 C81 C82 120.4(4) . . ?
C86 C81 P2 119.8(3) . . ?
C82 C81 P2 119.8(3) . . ?
C83 C82 C81 119.2(4) . . ?
C84 C83 C82 120.3(4) . . ?
C83 C84 C85 120.9(4) . . ?
C86 C85 C84 119.4(4) . . ?
C81 C86 C85 119.7(4) . . ?
C92 C91 C96 119.6(4) . . ?
C92 C91 P2 122.9(3) . . ?
C96 C91 P2 117.4(3) . . ?
C93 C92 C91 120.0(4) . . ?
C92 C93 C94 120.6(4) . . ?
C93 C94 C95 120.6(5) . . ?
C96 C95 C94 119.2(4) . . ?
C95 C96 C91 120.0(4) . . ?
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1523694'
_audit_update_record             
;
2017-04-18 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;

_audit_creation_date             2017-04-04T18:19:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C78 H133 Cl1.5 Cs6.5 N24 O47 Pd3 S12'
_chemical_formula_sum            'C78 H133 Cl1.50 Cs6.50 N24 O47 Pd3 S12'
_chemical_formula_weight         3780.1
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0002(13)
_cell_length_b                   14.4399(11)
_cell_length_c                   16.3759(15)
_cell_angle_alpha                96.682(7)
_cell_angle_beta                 100.591(7)
_cell_angle_gamma                99.196(8)
_cell_volume                     3175.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    231
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      16.32
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1860
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 3 0.055
1 -3 -8 0.025
-17 5 1 0.145
-6 1 0 0.064


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

_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.802
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_number            21407
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.002
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             12363
_reflns_number_gt                7048
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12363
_refine_ls_number_parameters     805
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.039
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.179

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.368 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.72312(5) 0.24816(4) 0.53402(4) 0.01981(16) Uani 1 1 d . . . . .
Pd2 Pd 1.5 0.5 1 0.0191(2) Uani 1 2 d S . P . .
N1 N 1.6311(5) 0.5597(5) 1.1682(4) 0.0205(15) Uani 1 1 d . . . . .
N2 N 1.5282(5) 0.4364(5) 1.1764(4) 0.0228(15) Uani 1 1 d . . . . .
N3 N 1.3970(5) 0.3117(5) 0.9025(5) 0.0244(16) Uani 1 1 d . . . . .
N4 N 1.5374(5) 0.2941(5) 0.9700(4) 0.0217(15) Uani 1 1 d . . . . .
N5 N 0.7890(5) 0.4677(5) 0.5928(5) 0.0241(16) Uani 1 1 d . . . . .
N6 N 0.7745(5) 0.4220(5) 0.4608(5) 0.0238(16) Uani 1 1 d . . . . .
N7 N 0.8196(5) 0.2884(6) 0.3933(4) 0.0269(17) Uani 1 1 d . . . . .
N8 N 0.8899(5) 0.1854(5) 0.4530(5) 0.0269(17) Uani 1 1 d . . . . .
N9 N 0.5582(5) 0.3066(5) 0.6267(5) 0.0260(16) Uani 1 1 d . . . . .
N10 N 0.6160(5) 0.1861(5) 0.6640(4) 0.0224(15) Uani 1 1 d . . . . .
N11 N 0.6652(5) 0.0607(5) 0.5869(4) 0.0220(15) Uani 1 1 d . . . . .
N12 N 0.6600(5) 0.0379(5) 0.4557(4) 0.0240(16) Uani 1 1 d . . . . .
S1 S 0.41517(19) 0.30660(17) 0.37573(15) 0.0320(5) Uani 1 1 d . . . . .
S2 S 0.5578(2) 0.05434(18) 0.16742(15) 0.0371(6) Uani 1 1 d . . . . .
S3 S 1.09939(17) 0.51020(19) 0.77352(15) 0.0333(5) Uani 1 1 d . . . . .
S4 S 1.17807(17) 0.18828(19) 0.63287(17) 0.0378(6) Uani 1 1 d . . . . .
S5 S 1.1531(2) 0.3116(2) 1.06376(18) 0.0476(7) Uani 1 1 d . . . . .
S6 S 1.78324(16) 0.27327(16) 0.88349(14) 0.0278(5) Uani 1 1 d . . . . .
O11 O 0.3803(8) 0.2149(6) 0.3243(5) 0.071(3) Uani 1 1 d . . . . .
O12 O 0.3608(6) 0.3782(5) 0.3466(4) 0.0427(17) Uani 1 1 d . . . . .
O13 O 0.5209(6) 0.3341(7) 0.3855(5) 0.056(2) Uani 1 1 d . . . . .
O21 O 0.5409(6) 0.0992(5) 0.0934(4) 0.0464(19) Uani 1 1 d . . . . .
O22 O 0.4663(7) -0.0069(6) 0.1767(5) 0.059(2) Uani 1 1 d . . . . .
O23 O 0.6396(6) 0.0034(5) 0.1713(5) 0.050(2) Uani 1 1 d . . . . .
O31 O 1.1240(6) 0.4432(7) 0.7112(6) 0.064(3) Uani 1 1 d . . . . .
O32 O 1.0885(6) 0.4722(7) 0.8502(5) 0.057(2) Uani 1 1 d . . . . .
O33 O 1.1677(5) 0.6011(5) 0.7893(4) 0.0409(17) Uani 1 1 d . . . . .
O41 O 1.1638(6) 0.0957(6) 0.5813(6) 0.060(2) Uani 1 1 d . . . . .
O42 O 1.1743(5) 0.1803(6) 0.7205(4) 0.0430(18) Uani 1 1 d . . . . .
O43 O 1.2625(6) 0.2549(7) 0.6251(6) 0.069(3) Uani 1 1 d . . . . .
O51 O 1.1232(7) 0.3667(11) 1.1307(6) 0.103(5) Uani 1 1 d . . . . .
O52 O 1.1632(6) 0.3638(7) 0.9980(5) 0.059(2) Uani 1 1 d . . . . .
O53 O 1.0906(6) 0.2201(7) 1.0344(7) 0.075(3) Uani 1 1 d . . . . .
O61 O 1.8747(5) 0.2942(5) 0.9487(4) 0.0381(16) Uani 1 1 d . . . . .
O62 O 1.7185(5) 0.1865(5) 0.8895(5) 0.0407(17) Uani 1 1 d . . . . .
O63 O 1.8049(5) 0.2772(5) 0.8009(4) 0.0357(16) Uani 1 1 d . . . . .
Cs1 Cs 1.69305(7) 0.02040(6) 0.99084(6) 0.0649(3) Uani 1 1 d . . . . .
Cs3 Cs 1 0.5 1 0.0417(2) Uani 1 2 d S . P . .
C1 C 0.8200(6) 0.2358(6) 0.4583(5) 0.0244(19) Uani 1 1 d . . . . .
C1A C 0.6259(6) 0.2517(6) 0.6123(5) 0.0232(18) Uani 1 1 d . . . . .
C1B C 1.5587(6) 0.4928(6) 1.1229(5) 0.0213(18) Uani 1 1 d . . . . .
C2 C 0.8905(7) 0.2668(7) 0.3479(6) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.9047 0.2923 0.3009 0.043 Uiso 1 1 calc R U . . .
C2A C 0.5463(6) 0.2008(7) 0.7114(5) 0.027(2) Uani 1 1 d . . . . .
H2A H 0.5286 0.1657 0.7523 0.033 Uiso 1 1 calc R U . . .
C2B C 1.6484(6) 0.5477(7) 1.2529(5) 0.027(2) Uani 1 1 d . . . . .
H2B H 1.6955 0.5853 1.2967 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9341(7) 0.2020(7) 0.3852(6) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.9842 0.1736 0.369 0.041 Uiso 1 1 calc R U . . .
C3A C 0.5090(7) 0.2750(6) 0.6871(6) 0.028(2) Uani 1 1 d . . . . .
H3A H 0.4594 0.3007 0.707 0.033 Uiso 1 1 calc R U . . .
C3B C 1.5824(7) 0.4701(7) 1.2581(6) 0.029(2) Uani 1 1 d . . . . .
H3B H 1.5746 0.4443 1.3064 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9210(7) 0.1219(7) 0.5134(6) 0.030(2) Uani 1 1 d . . . . .
H4A H 0.9636 0.0834 0.4908 0.036 Uiso 1 1 calc R U . . .
H4B H 0.8632 0.0796 0.5211 0.036 Uiso 1 1 calc R U . . .
C4A C 0.5405(6) 0.3895(6) 0.5840(6) 0.0263(19) Uani 1 1 d . . . . .
H4A1 H 0.5799 0.3947 0.5413 0.032 Uiso 1 1 calc R U . . .
H4A2 H 0.5608 0.4471 0.6246 0.032 Uiso 1 1 calc R U . . .
C4B C 1.4494(7) 0.3536(6) 1.1563(6) 0.027(2) Uani 1 1 d . . . . .
H4B1 H 1.452 0.3197 1.2042 0.033 Uiso 1 1 calc R U . . .
H4B2 H 1.4601 0.3115 1.1095 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9752(7) 0.1774(8) 0.5966(6) 0.035(2) Uani 1 1 d . . . . .
H5A H 0.9871 0.1335 0.6362 0.042 Uiso 1 1 calc R U . . .
H5B H 0.9332 0.218 0.6173 0.042 Uiso 1 1 calc R U . . .
C5A C 0.4320(6) 0.3793(7) 0.5436(6) 0.028(2) Uani 1 1 d . . . . .
H5A1 H 0.3936 0.3763 0.5872 0.033 Uiso 1 1 calc R U . . .
H5A2 H 0.4227 0.4356 0.5184 0.033 Uiso 1 1 calc R U . . .
C5B C 1.3482(7) 0.3782(7) 1.1338(6) 0.034(2) Uani 1 1 d . . . . .
H5B1 H 1.3468 0.4177 1.0897 0.04 Uiso 1 1 calc R U . . .
H5B2 H 1.3334 0.4137 1.1825 0.04 Uiso 1 1 calc R U . . .
C6 C 1.0747(7) 0.2394(7) 0.5944(7) 0.038(2) Uani 1 1 d . . . . .
H6A H 1.0806 0.3008 0.6279 0.045 Uiso 1 1 calc R U . . .
H6B H 1.0755 0.2496 0.537 0.045 Uiso 1 1 calc R U . . .
C6A C 0.3916(7) 0.2929(8) 0.4770(6) 0.036(2) Uani 1 1 d . . . . .
H6A1 H 0.3207 0.2768 0.4724 0.043 Uiso 1 1 calc R U . . .
H6A2 H 0.42 0.24 0.4955 0.043 Uiso 1 1 calc R U . . .
C6B C 1.2715(8) 0.2889(8) 1.1041(8) 0.048(3) Uani 1 1 d . . . . .
H6B1 H 1.2677 0.2537 1.1508 0.057 Uiso 1 1 calc R U . . .
H6B2 H 1.292 0.2496 1.0609 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7584(7) 0.3592(6) 0.3815(6) 0.0257(19) Uani 1 1 d . . . . .
H7A H 0.6893 0.3291 0.3642 0.031 Uiso 1 1 calc R U . . .
H7B H 0.7759 0.3951 0.3381 0.031 Uiso 1 1 calc R U . . .
C7A C 0.6745(6) 0.1131(6) 0.6697(5) 0.0250(19) Uani 1 1 d . . . . .
H7A1 H 0.6521 0.0705 0.7068 0.03 Uiso 1 1 calc R U . . .
H7A2 H 0.7433 0.1413 0.6928 0.03 Uiso 1 1 calc R U . . .
C7B C 1.6796(6) 0.6391(7) 1.1352(6) 0.029(2) Uani 1 1 d . . . . .
H7B1 H 1.7148 0.6168 1.0933 0.035 Uiso 1 1 calc R U . . .
H7B2 H 1.7268 0.6818 1.18 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7646(6) 0.3895(7) 0.5341(6) 0.028(2) Uani 1 1 d . . . . .
C8A C 0.6815(6) 0.1057(6) 0.5209(5) 0.0240(19) Uani 1 1 d . . . . .
C8B C 1.4784(6) 0.3586(7) 0.9586(5) 0.0242(19) Uani 1 1 d . . . . .
C9 C 0.8059(7) 0.5198(6) 0.4734(6) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.818 0.5576 0.4328 0.039 Uiso 1 1 calc R U . . .
C9A C 0.6362(6) -0.0353(6) 0.5628(6) 0.026(2) Uani 1 1 d . . . . .
H9A H 0.6217 -0.0805 0.597 0.032 Uiso 1 1 calc R U . . .
C9B C 1.4032(7) 0.2182(6) 0.8798(6) 0.0263(19) Uani 1 1 d . . . . .
H9B H 1.3565 0.1721 0.8423 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8153(7) 0.5491(7) 0.5567(6) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.8353 0.6111 0.5844 0.039 Uiso 1 1 calc R U . . .
C10A C 0.6330(7) -0.0514(6) 0.4785(6) 0.027(2) Uani 1 1 d . . . . .
H10A H 0.6163 -0.1096 0.4435 0.032 Uiso 1 1 calc R U . . .
C13B C 1.7198(7) 0.3673(6) 0.9034(6) 0.028(2) Uani 1 1 d . . . . .
H13A H 1.7552 0.4244 0.8889 0.034 Uiso 1 1 calc R U . . .
H13B H 1.6547 0.3523 0.8668 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7982(6) 0.4678(7) 0.6825(6) 0.029(2) Uani 1 1 d . . . . .
H11A H 0.7478 0.4183 0.6922 0.034 Uiso 1 1 calc R U . . .
H11B H 0.7874 0.5282 0.7082 0.034 Uiso 1 1 calc R U . . .
C11A C 0.6590(7) 0.0512(7) 0.3668(6) 0.028(2) Uani 1 1 d . . . . .
H11C H 0.7243 0.0813 0.3618 0.034 Uiso 1 1 calc R U . . .
H11D H 0.642 -0.0101 0.3313 0.034 Uiso 1 1 calc R U . . .
C10B C 1.4895(7) 0.2079(7) 0.9229(6) 0.030(2) Uani 1 1 d . . . . .
H10B H 1.5142 0.1518 0.9218 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8995(8) 0.4516(7) 0.7234(6) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.8975 0.4376 0.7796 0.045 Uiso 1 1 calc R U . . .
H12B H 0.9142 0.3965 0.6916 0.045 Uiso 1 1 calc R U . . .
C12A C 0.5864(7) 0.1106(7) 0.3387(6) 0.028(2) Uani 1 1 d . . . . .
H12C H 0.5958 0.1652 0.3818 0.033 Uiso 1 1 calc R U . . .
H12D H 0.5207 0.0744 0.335 0.033 Uiso 1 1 calc R U . . .
C11B C 1.6363(6) 0.3128(7) 1.0220(6) 0.027(2) Uani 1 1 d . . . . .
H11E H 1.6619 0.2542 1.0208 0.033 Uiso 1 1 calc R U . . .
H11F H 1.6327 0.3338 1.0796 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9824(7) 0.5351(8) 0.7290(7) 0.040(2) Uani 1 1 d . . . . .
H13C H 0.9699 0.5897 0.7631 0.048 Uiso 1 1 calc R U . . .
H13D H 0.9834 0.551 0.6732 0.048 Uiso 1 1 calc R U . . .
C13A C 0.5895(7) 0.1468(6) 0.2543(5) 0.030(2) Uani 1 1 d . . . . .
H13E H 0.6555 0.1813 0.2564 0.036 Uiso 1 1 calc R U . . .
H13F H 0.5441 0.1907 0.2462 0.036 Uiso 1 1 calc R U . . .
C12B C 1.7077(6) 0.3874(6) 0.9937(6) 0.027(2) Uani 1 1 d . . . . .
H12E H 1.6855 0.4476 1.0014 0.032 Uiso 1 1 calc R U . . .
H12F H 1.7722 0.3948 1.0304 0.032 Uiso 1 1 calc R U . . .
Cs2 Cs 1.0285(3) 0.2537(2) 0.82915(18) 0.0401(5) Uani 0.8 1 d . . P . .
Cs2B Cs 1.0292(11) 0.2275(9) 0.8444(8) 0.049(3) Uani 0.2 1 d . . P . .
Cs4 Cs 0.9959(2) 0.9060(3) 0.8549(3) 0.0977(11) Uani 0.5 1 d . . P . .
Cs4B Cs 0.9879(5) 0.8588(4) 0.8278(4) 0.0678(14) Uani 0.25 1 d . . P . .
Cl Cl 1.1262(4) 0.9869(3) 0.7681(3) 0.0649(12) Uani 0.75 1 d . . P . .
O71 O 0.8900(5) 1.0432(4) 0.7462(4) 0.0296(14) Uani 1 1 d . . . . .
O72 O 0.8471(8) 0.7485(8) 0.6895(9) 0.101(4) Uani 1 1 d . . . . .
O73 O 1.1489(8) 0.7719(7) 0.8958(5) 0.070(3) Uani 1 1 d . . . . .
O74 O 0.2845(9) 0.0687(8) 0.1998(6) 0.090(4) Uani 1 1 d . . . . .
O75 O 0.8679(8) 0.9020(8) 0.5960(7) 0.078(3) Uani 1 1 d . . . . .
O76 O 0.9129(13) 1.0814(14) 0.9521(12) 0.068(5) Uani 0.5 1 d . . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.014(9) . ?
Pd1 C8A 2.021(9) . ?
Pd1 C8 2.030(9) . ?
Pd1 C1A 2.037(8) . ?
Pd2 C8B 2.031(9) . ?
Pd2 C8B 2.031(9) 2_867 ?
Pd2 C1B 2.051(8) . ?
Pd2 C1B 2.051(8) 2_867 ?
N1 C1B 1.325(10) . ?
N1 C2B 1.399(11) . ?
N1 C7B 1.449(11) . ?
N2 C1B 1.343(11) . ?
N2 C3B 1.400(11) . ?
N2 C4B 1.452(11) . ?
N3 C8B 1.352(11) . ?
N3 C9B 1.379(11) . ?
N3 C7B 1.461(12) 2_867 ?
N4 C8B 1.347(11) . ?
N4 C10B 1.383(11) . ?
N4 C11B 1.452(11) . ?
N5 C8 1.349(11) . ?
N5 C10 1.405(12) . ?
N5 C11 1.450(11) . ?
N6 C8 1.360(12) . ?
N6 C9 1.389(11) . ?
N6 C7 1.454(11) . ?
N7 C1 1.377(12) . ?
N7 C2 1.397(11) . ?
N7 C7 1.444(12) . ?
N8 C1 1.318(11) . ?
N8 C3 1.393(11) . ?
N8 C4 1.479(12) . ?
N9 C1A 1.363(11) . ?
N9 C3A 1.383(11) . ?
N9 C4A 1.487(12) . ?
N10 C1A 1.349(11) . ?
N10 C2A 1.381(11) . ?
N10 C7A 1.436(11) . ?
N11 C8A 1.360(11) . ?
N11 C9A 1.371(11) . ?
N11 C7A 1.447(10) . ?
N12 C8A 1.317(11) . ?
N12 C10A 1.397(11) . ?
N12 C11A 1.487(11) . ?
S1 O11 1.443(8) . ?
S1 O13 1.444(8) . ?
S1 O12 1.451(7) . ?
S1 C6A 1.775(9) . ?
S2 O21 1.439(7) . ?
S2 O23 1.452(8) . ?
S2 O22 1.479(8) . ?
S2 C13A 1.772(9) . ?
S2 Cs1 3.764(3) 1_454 ?
S2 Cs1 3.874(3) 2_756 ?
S3 O31 1.451(8) . ?
S3 O32 1.451(8) . ?
S3 O33 1.460(7) . ?
S3 C13 1.776(11) . ?
S3 Cs2 3.934(4) . ?
S4 O43 1.435(8) . ?
S4 O41 1.459(8) . ?
S4 O42 1.462(8) . ?
S4 C6 1.774(11) . ?
S5 O52 1.400(9) . ?
S5 O53 1.438(9) . ?
S5 O51 1.444(10) . ?
S5 C6B 1.764(12) . ?
S5 Cs2B 3.662(14) . ?
S5 Cs4B 3.723(8) 2_767 ?
S5 Cs3 3.846(3) . ?
S5 Cs2 3.850(4) . ?
S5 Cs4 3.987(4) 2_767 ?
S6 O63 1.444(7) . ?
S6 O62 1.449(7) . ?
S6 O61 1.473(7) . ?
S6 C13B 1.768(9) . ?
S6 Cs2 3.747(4) 1_655 ?
S6 Cs2B 3.761(16) 1_655 ?
S6 Cs3 4.100(2) 1_655 ?
O21 Cs1 3.209(8) 1_454 ?
O21 Cs1 3.404(8) 2_756 ?
O22 Cs1 3.166(9) 2_756 ?
O23 Cs1 3.205(8) 1_454 ?
O31 Cs2 3.744(11) . ?
O32 Cs3 2.960(8) . ?
O32 Cs2 3.093(10) . ?
O32 Cs2B 3.483(15) . ?
O42 Cs2 3.169(8) . ?
O42 Cs2B 3.216(17) . ?
O51 Cs3 3.453(14) . ?
O51 Cs4B 3.574(16) 2_767 ?
O52 Cs2B 3.106(17) . ?
O52 Cs2 3.135(9) . ?
O52 Cs3 3.246(9) . ?
O53 Cs4B 2.952(13) 2_767 ?
O53 Cs4 2.990(11) 2_767 ?
O53 Cs2B 3.091(15) . ?
O53 Cs2 3.425(11) . ?
O61 Cs3 3.134(7) 1_655 ?
O61 Cs2B 3.188(17) 1_655 ?
O61 Cs2 3.240(7) 1_655 ?
O62 Cs1 3.083(7) . ?
O63 Cs2 3.158(8) 1_655 ?
O63 Cs2B 3.302(16) 1_655 ?
Cs1 O22 3.166(9) 2_756 ?
Cs1 O23 3.205(8) 1_656 ?
Cs1 O21 3.209(8) 1_656 ?
Cs1 O76 3.261(19) 1_645 ?
Cs1 O74 3.325(9) 2_756 ?
Cs1 O21 3.404(8) 2_756 ?
Cs1 O73 3.523(10) 2_867 ?
Cs1 S2 3.764(3) 1_656 ?
Cs1 S2 3.874(3) 2_756 ?
Cs1 Cs4 4.508(4) 2_867 ?
Cs1 Cs4B 4.821(6) 2_867 ?
Cs3 O32 2.960(8) 2_767 ?
Cs3 O61 3.134(7) 2_867 ?
Cs3 O61 3.134(7) 1_455 ?
Cs3 O52 3.246(9) 2_767 ?
Cs3 O51 3.453(14) 2_767 ?
Cs3 S5 3.846(3) 2_767 ?
Cs3 S6 4.100(2) 2_867 ?
Cs3 S6 4.100(2) 1_455 ?
C2 C3 1.342(15) . ?
C2A C3A 1.335(14) . ?
C2B C3B 1.356(13) . ?
C3 Cs4B 3.888(11) 2_766 ?
C4 C5 1.500(14) . ?
C4A C5A 1.517(12) . ?
C4B C5B 1.506(13) . ?
C5 C6 1.540(13) . ?
C5 Cs2 3.740(10) . ?
C5A C6A 1.515(13) . ?
C5B C6B 1.507(14) . ?
C7B N3 1.461(12) 2_867 ?
C9 C10 1.355(14) . ?
C9A C10A 1.364(13) . ?
C9B C10B 1.323(13) . ?
C13B C12B 1.520(13) . ?
C11 C12 1.520(13) . ?
C11A C12A 1.475(13) . ?
C12 C13 1.515(14) . ?
C12A C13A 1.539(13) . ?
C11B C12B 1.522(12) . ?
Cs2 O63 3.158(8) 1_455 ?
Cs2 O61 3.240(7) 1_455 ?
Cs2 O71 3.321(7) 1_545 ?
Cs2 O76 3.73(2) 1_545 ?
Cs2 S6 3.747(4) 1_455 ?
Cs2B O71 3.108(16) 1_545 ?
Cs2B O61 3.188(17) 1_455 ?
Cs2B O63 3.302(16) 1_455 ?
Cs2B O76 3.32(2) 1_545 ?
Cs2B S6 3.761(16) 1_455 ?
Cs2B Cl 4.074(15) 1_545 ?
Cs4 Cs4B 0.750(5) . ?
Cs4 Cl 2.716(6) . ?
Cs4 O53 2.990(11) 2_767 ?
Cs4 O73 3.144(12) . ?
Cs4 O76 3.155(19) 2_777 ?
Cs4 O71 3.175(7) . ?
Cs4 O76 3.31(2) . ?
Cs4 O72 3.440(13) . ?
Cs4 S5 3.987(4) 2_767 ?
Cs4 Cs1 4.508(4) 2_867 ?
Cs4 Cs2B 4.618(12) 1_565 ?
Cs4 Cs2 5.042(5) 1_565 ?
Cs4B O72 2.840(13) . ?
Cs4B Cl 2.846(8) . ?
Cs4B O73 2.864(13) . ?
Cs4B O53 2.952(13) 2_767 ?
Cs4B O71 3.474(9) . ?
Cs4B O76 3.57(2) 2_777 ?
Cs4B O51 3.573(16) 2_767 ?
Cs4B S5 3.723(8) 2_767 ?
Cs4B C3 3.888(11) 2_766 ?
Cs4B Cs1 4.821(6) 2_867 ?
Cs4B Cs2B 5.232(14) 1_565 ?
Cl Cs2B 4.074(15) 1_565 ?
O71 Cs2B 3.108(16) 1_565 ?
O71 Cs2 3.321(7) 1_565 ?
O73 Cs1 3.523(9) 2_867 ?
O74 Cs1 3.325(9) 2_756 ?
O76 Cs4 3.155(19) 2_777 ?
O76 Cs1 3.261(18) 1_465 ?
O76 Cs2B 3.32(2) 1_565 ?
O76 Cs4B 3.57(2) 2_777 ?
O76 Cs2 3.73(2) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C8A 91.5(3) . . ?
C1 Pd1 C8 84.1(3) . . ?
C8A Pd1 C8 174.0(4) . . ?
C1 Pd1 C1A 176.2(4) . . ?
C8A Pd1 C1A 85.0(3) . . ?
C8 Pd1 C1A 99.5(3) . . ?
C8B Pd2 C8B 180 . 2_867 ?
C8B Pd2 C1B 96.2(3) . . ?
C8B Pd2 C1B 83.8(3) 2_867 . ?
C8B Pd2 C1B 83.8(3) . 2_867 ?
C8B Pd2 C1B 96.2(3) 2_867 2_867 ?
C1B Pd2 C1B 180 . 2_867 ?
C1B N1 C2B 111.0(7) . . ?
C1B N1 C7B 124.0(7) . . ?
C2B N1 C7B 124.7(7) . . ?
C1B N2 C3B 110.0(7) . . ?
C1B N2 C4B 127.0(7) . . ?
C3B N2 C4B 123.0(7) . . ?
C8B N3 C9B 111.5(8) . . ?
C8B N3 C7B 121.8(7) . 2_867 ?
C9B N3 C7B 126.3(7) . 2_867 ?
C8B N4 C10B 109.1(7) . . ?
C8B N4 C11B 125.3(7) . . ?
C10B N4 C11B 125.5(8) . . ?
C8 N5 C10 110.8(8) . . ?
C8 N5 C11 125.2(8) . . ?
C10 N5 C11 123.7(7) . . ?
C8 N6 C9 111.5(8) . . ?
C8 N6 C7 122.6(7) . . ?
C9 N6 C7 125.8(7) . . ?
C1 N7 C2 109.7(8) . . ?
C1 N7 C7 122.5(7) . . ?
C2 N7 C7 127.6(8) . . ?
C1 N8 C3 111.7(8) . . ?
C1 N8 C4 124.6(7) . . ?
C3 N8 C4 123.6(8) . . ?
C1A N9 C3A 110.7(8) . . ?
C1A N9 C4A 124.7(7) . . ?
C3A N9 C4A 124.7(7) . . ?
C1A N10 C2A 111.5(7) . . ?
C1A N10 C7A 123.0(7) . . ?
C2A N10 C7A 125.4(7) . . ?
C8A N11 C9A 111.5(7) . . ?
C8A N11 C7A 121.4(7) . . ?
C9A N11 C7A 127.1(7) . . ?
C8A N12 C10A 111.9(7) . . ?
C8A N12 C11A 126.0(7) . . ?
C10A N12 C11A 122.1(7) . . ?
O11 S1 O13 110.5(6) . . ?
O11 S1 O12 112.7(5) . . ?
O13 S1 O12 113.5(5) . . ?
O11 S1 C6A 106.4(5) . . ?
O13 S1 C6A 106.9(5) . . ?
O12 S1 C6A 106.3(5) . . ?
O21 S2 O23 113.1(5) . . ?
O21 S2 O22 111.2(5) . . ?
O23 S2 O22 111.6(5) . . ?
O21 S2 C13A 106.4(4) . . ?
O23 S2 C13A 107.4(5) . . ?
O22 S2 C13A 106.7(5) . . ?
O21 S2 Cs1 56.7(3) . 1_454 ?
O23 S2 Cs1 56.7(3) . 1_454 ?
O22 S2 Cs1 126.2(3) . 1_454 ?
C13A S2 Cs1 127.2(3) . 1_454 ?
O21 S2 Cs1 60.5(3) . 2_756 ?
O23 S2 Cs1 125.1(3) . 2_756 ?
O22 S2 Cs1 51.3(3) . 2_756 ?
C13A S2 Cs1 127.2(4) . 2_756 ?
Cs1 S2 Cs1 90.20(5) 1_454 2_756 ?
O31 S3 O32 113.2(6) . . ?
O31 S3 O33 111.6(5) . . ?
O32 S3 O33 112.6(5) . . ?
O31 S3 C13 106.7(5) . . ?
O32 S3 C13 106.7(5) . . ?
O33 S3 C13 105.4(5) . . ?
O31 S3 Cs2 71.8(4) . . ?
O32 S3 Cs2 45.4(4) . . ?
O33 S3 Cs2 149.3(3) . . ?
C13 S3 Cs2 102.3(4) . . ?
O43 S4 O41 114.8(5) . . ?
O43 S4 O42 112.4(5) . . ?
O41 S4 O42 112.2(5) . . ?
O43 S4 C6 104.8(6) . . ?
O41 S4 C6 106.3(5) . . ?
O42 S4 C6 105.4(4) . . ?
O52 S5 O53 111.9(6) . . ?
O52 S5 O51 110.7(8) . . ?
O53 S5 O51 113.8(7) . . ?
O52 S5 C6B 106.6(5) . . ?
O53 S5 C6B 105.9(6) . . ?
O51 S5 C6B 107.5(6) . . ?
O52 S5 Cs2B 56.1(4) . . ?
O53 S5 Cs2B 55.8(5) . . ?
O51 S5 Cs2B 131.1(5) . . ?
C6B S5 Cs2B 121.3(5) . . ?
O52 S5 Cs4B 153.2(4) . 2_767 ?
O53 S5 Cs4B 47.6(4) . 2_767 ?
O51 S5 Cs4B 72.8(6) . 2_767 ?
C6B S5 Cs4B 96.9(4) . 2_767 ?
Cs2B S5 Cs4B 100.8(2) . 2_767 ?
O52 S5 Cs3 54.7(4) . . ?
O53 S5 Cs3 107.4(4) . . ?
O51 S5 Cs3 63.5(6) . . ?
C6B S5 Cs3 146.2(4) . . ?
Cs2B S5 Cs3 74.6(2) . . ?
Cs4B S5 Cs3 109.75(12) 2_767 . ?
O52 S5 Cs2 49.8(4) . . ?
O53 S5 Cs2 62.2(4) . . ?
O51 S5 Cs2 128.5(5) . . ?
C6B S5 Cs2 123.3(4) . . ?
Cs2B S5 Cs2 6.69(19) . . ?
Cs4B S5 Cs2 106.31(12) 2_767 . ?
Cs3 S5 Cs2 69.38(7) . . ?
O52 S5 Cs4 148.0(4) . 2_767 ?
O53 S5 Cs4 38.1(4) . 2_767 ?
O51 S5 Cs4 83.1(6) . 2_767 ?
C6B S5 Cs4 95.6(4) . 2_767 ?
Cs2B S5 Cs4 92.8(2) . 2_767 ?
Cs4B S5 Cs4 10.45(10) 2_767 2_767 ?
Cs3 S5 Cs4 114.31(9) . 2_767 ?
Cs2 S5 Cs4 98.71(10) . 2_767 ?
O63 S6 O62 113.6(4) . . ?
O63 S6 O61 111.1(4) . . ?
O62 S6 O61 112.8(5) . . ?
O63 S6 C13B 106.3(4) . . ?
O62 S6 C13B 106.8(4) . . ?
O61 S6 C13B 105.5(4) . . ?
O63 S6 Cs2 55.4(3) . 1_655 ?
O62 S6 Cs2 117.9(3) . 1_655 ?
O61 S6 Cs2 58.8(3) . 1_655 ?
C13B S6 Cs2 135.3(3) . 1_655 ?
O63 S6 Cs2B 60.6(3) . 1_655 ?
O62 S6 Cs2B 111.8(4) . 1_655 ?
O61 S6 Cs2B 56.3(3) . 1_655 ?
C13B S6 Cs2B 141.3(4) . 1_655 ?
Cs2 S6 Cs2B 7.28(15) 1_655 1_655 ?
O63 S6 Cs3 94.9(3) . 1_655 ?
O62 S6 Cs3 148.8(3) . 1_655 ?
O61 S6 Cs3 40.7(3) . 1_655 ?
C13B S6 Cs3 75.0(3) . 1_655 ?
Cs2 S6 Cs3 67.69(6) 1_655 1_655 ?
Cs2B S6 Cs3 70.6(2) 1_655 1_655 ?
S2 O21 Cs1 101.2(4) . 1_454 ?
S2 O21 Cs1 97.9(4) . 2_756 ?
Cs1 O21 Cs1 109.78(19) 1_454 2_756 ?
S2 O22 Cs1 107.4(4) . 2_756 ?
S2 O23 Cs1 101.1(4) . 1_454 ?
S3 O31 Cs2 86.6(4) . . ?
S3 O32 Cs3 142.4(5) . . ?
S3 O32 Cs2 115.0(5) . . ?
Cs3 O32 Cs2 92.7(2) . . ?
S3 O32 Cs2B 119.5(5) . . ?
Cs3 O32 Cs2B 89.5(3) . . ?
Cs2 O32 Cs2B 4.8(3) . . ?
S4 O42 Cs2 128.9(4) . . ?
S4 O42 Cs2B 135.9(4) . . ?
Cs2 O42 Cs2B 8.53(19) . . ?
S5 O51 Cs3 94.5(6) . . ?
S5 O51 Cs4B 84.5(7) . 2_767 ?
Cs3 O51 Cs4B 123.5(3) . 2_767 ?
S5 O52 Cs2B 101.9(5) . . ?
S5 O52 Cs2 110.3(5) . . ?
Cs2B O52 Cs2 8.75(18) . . ?
S5 O52 Cs3 104.6(5) . . ?
Cs2B O52 Cs3 91.5(3) . . ?
Cs2 O52 Cs3 86.7(2) . . ?
S5 O53 Cs4B 111.2(6) . 2_767 ?
S5 O53 Cs4 124.6(6) . 2_767 ?
Cs4B O53 Cs4 14.48(11) 2_767 2_767 ?
S5 O53 Cs2B 101.6(6) . . ?
Cs4B O53 Cs2B 140.6(4) 2_767 . ?
Cs4 O53 Cs2B 131.4(4) 2_767 . ?
S5 O53 Cs2 96.0(5) . . ?
Cs4B O53 Cs2 143.7(3) 2_767 . ?
Cs4 O53 Cs2 135.9(3) 2_767 . ?
Cs2B O53 Cs2 6.0(3) . . ?
S6 O61 Cs3 121.5(4) . 1_655 ?
S6 O61 Cs2B 101.1(4) . 1_655 ?
Cs3 O61 Cs2B 92.1(3) 1_655 1_655 ?
S6 O61 Cs2 98.3(3) . 1_655 ?
Cs3 O61 Cs2 86.79(18) 1_655 1_655 ?
Cs2B O61 Cs2 8.46(18) 1_655 1_655 ?
S6 O62 Cs1 144.2(4) . . ?
S6 O63 Cs2 102.5(3) . 1_655 ?
S6 O63 Cs2B 97.0(4) . 1_655 ?
Cs2 O63 Cs2B 8.08(19) 1_655 1_655 ?
O62 Cs1 O22 63.31(19) . 2_756 ?
O62 Cs1 O23 133.09(19) . 1_656 ?
O22 Cs1 O23 124.0(2) 2_756 1_656 ?
O62 Cs1 O21 96.23(19) . 1_656 ?
O22 Cs1 O21 88.4(2) 2_756 1_656 ?
O23 Cs1 O21 44.19(19) 1_656 1_656 ?
O62 Cs1 O76 64.3(4) . 1_645 ?
O22 Cs1 O76 108.8(4) 2_756 1_645 ?
O23 Cs1 O76 126.7(4) 1_656 1_645 ?
O21 Cs1 O76 141.3(4) 1_656 1_645 ?
O62 Cs1 O74 72.5(2) . 2_756 ?
O22 Cs1 O74 54.9(3) 2_756 2_756 ?
O23 Cs1 O74 153.4(2) 1_656 2_756 ?
O21 Cs1 O74 143.0(3) 1_656 2_756 ?
O76 Cs1 O74 65.9(4) 1_645 2_756 ?
O62 Cs1 O21 103.90(18) . 2_756 ?
O22 Cs1 O21 42.80(18) 2_756 2_756 ?
O23 Cs1 O21 86.8(2) 1_656 2_756 ?
O21 Cs1 O21 70.22(19) 1_656 2_756 ?
O76 Cs1 O21 144.2(3) 1_645 2_756 ?
O74 Cs1 O21 78.4(2) 2_756 2_756 ?
O62 Cs1 O73 65.5(2) . 2_867 ?
O22 Cs1 O73 126.3(2) 2_756 2_867 ?
O23 Cs1 O73 81.8(2) 1_656 2_867 ?
O21 Cs1 O73 81.6(2) 1_656 2_867 ?
O76 Cs1 O73 60.1(4) 1_645 2_867 ?
O74 Cs1 O73 121.5(2) 2_756 2_867 ?
O21 Cs1 O73 148.9(2) 2_756 2_867 ?
O62 Cs1 S2 115.95(14) . 1_656 ?
O22 Cs1 S2 105.75(17) 2_756 1_656 ?
O23 Cs1 S2 22.24(15) 1_656 1_656 ?
O21 Cs1 S2 22.03(13) 1_656 1_656 ?
O76 Cs1 S2 139.4(3) 1_645 1_656 ?
O74 Cs1 S2 154.7(2) 2_756 1_656 ?
O21 Cs1 S2 76.36(13) 2_756 1_656 ?
O73 Cs1 S2 82.46(16) 2_867 1_656 ?
O62 Cs1 S2 82.87(14) . 2_756 ?
O22 Cs1 S2 21.37(15) 2_756 2_756 ?
O23 Cs1 S2 104.84(16) 1_656 2_756 ?
O21 Cs1 S2 77.00(13) 1_656 2_756 ?
O76 Cs1 S2 128.4(3) 1_645 2_756 ?
O74 Cs1 S2 66.9(2) 2_756 2_756 ?
O21 Cs1 S2 21.59(12) 2_756 2_756 ?
O73 Cs1 S2 139.41(18) 2_867 2_756 ?
S2 Cs1 S2 89.80(6) 1_656 2_756 ?
O62 Cs1 Cs4 94.78(14) . 2_867 ?
O22 Cs1 Cs4 152.90(16) 2_756 2_867 ?
O23 Cs1 Cs4 82.33(16) 1_656 2_867 ?
O21 Cs1 Cs4 110.87(14) 1_656 2_867 ?
O76 Cs1 Cs4 44.4(3) 1_645 2_867 ?
O74 Cs1 Cs4 105.2(2) 2_756 2_867 ?
O21 Cs1 Cs4 161.11(13) 2_756 2_867 ?
O73 Cs1 Cs4 44.00(19) 2_867 2_867 ?
S2 Cs1 Cs4 98.05(7) 1_656 2_867 ?
S2 Cs1 Cs4 172.04(7) 2_756 2_867 ?
O62 Cs1 Cs4B 91.13(16) . 2_867 ?
O22 Cs1 Cs4B 152.96(17) 2_756 2_867 ?
O23 Cs1 Cs4B 79.35(18) 1_656 2_867 ?
O21 Cs1 Cs4B 103.88(15) 1_656 2_867 ?
O76 Cs1 Cs4B 47.7(3) 1_645 2_867 ?
O74 Cs1 Cs4B 111.3(2) 2_756 2_867 ?
O21 Cs1 Cs4B 164.24(15) 2_756 2_867 ?
O73 Cs1 Cs4B 36.08(19) 2_867 2_867 ?
S2 Cs1 Cs4B 92.93(9) 1_656 2_867 ?
S2 Cs1 Cs4B 173.99(9) 2_756 2_867 ?
Cs4 Cs1 Cs4B 8.38(8) 2_867 2_867 ?
O32 Cs3 O32 180 . 2_767 ?
O32 Cs3 O61 90.4(2) . 2_867 ?
O32 Cs3 O61 89.6(2) 2_767 2_867 ?
O32 Cs3 O61 89.6(2) . 1_455 ?
O32 Cs3 O61 90.4(2) 2_767 1_455 ?
O61 Cs3 O61 180 2_867 1_455 ?
O32 Cs3 O52 60.6(2) . . ?
O32 Cs3 O52 119.4(2) 2_767 . ?
O61 Cs3 O52 104.44(19) 2_867 . ?
O61 Cs3 O52 75.56(19) 1_455 . ?
O32 Cs3 O52 119.4(2) . 2_767 ?
O32 Cs3 O52 60.6(2) 2_767 2_767 ?
O61 Cs3 O52 75.56(19) 2_867 2_767 ?
O61 Cs3 O52 104.44(19) 1_455 2_767 ?
O52 Cs3 O52 180 . 2_767 ?
O32 Cs3 O51 101.3(2) . . ?
O32 Cs3 O51 78.7(2) 2_767 . ?
O61 Cs3 O51 104.3(2) 2_867 . ?
O61 Cs3 O51 75.7(2) 1_455 . ?
O52 Cs3 O51 40.7(2) . . ?
O52 Cs3 O51 139.3(2) 2_767 . ?
O32 Cs3 O51 78.7(2) . 2_767 ?
O32 Cs3 O51 101.3(2) 2_767 2_767 ?
O61 Cs3 O51 75.7(2) 2_867 2_767 ?
O61 Cs3 O51 104.3(2) 1_455 2_767 ?
O52 Cs3 O51 139.3(2) . 2_767 ?
O52 Cs3 O51 40.7(2) 2_767 2_767 ?
O51 Cs3 O51 180 . 2_767 ?
O32 Cs3 S5 99.44(17) . 2_767 ?
O32 Cs3 S5 80.56(17) 2_767 2_767 ?
O61 Cs3 S5 68.27(13) 2_867 2_767 ?
O61 Cs3 S5 111.73(13) 1_455 2_767 ?
O52 Cs3 S5 159.38(15) . 2_767 ?
O52 Cs3 S5 20.62(15) 2_767 2_767 ?
O51 Cs3 S5 158.02(16) . 2_767 ?
O51 Cs3 S5 21.98(16) 2_767 2_767 ?
O32 Cs3 S5 80.56(17) . . ?
O32 Cs3 S5 99.44(17) 2_767 . ?
O61 Cs3 S5 111.73(13) 2_867 . ?
O61 Cs3 S5 68.27(13) 1_455 . ?
O52 Cs3 S5 20.62(15) . . ?
O52 Cs3 S5 159.38(15) 2_767 . ?
O51 Cs3 S5 21.98(16) . . ?
O51 Cs3 S5 158.02(16) 2_767 . ?
S5 Cs3 S5 180 2_767 . ?
O32 Cs3 S6 93.45(16) . 2_867 ?
O32 Cs3 S6 86.55(16) 2_767 2_867 ?
O61 Cs3 S6 17.84(13) 2_867 2_867 ?
O61 Cs3 S6 162.16(13) 1_455 2_867 ?
O52 Cs3 S6 90.62(16) . 2_867 ?
O52 Cs3 S6 89.38(16) 2_767 2_867 ?
O51 Cs3 S6 86.5(2) . 2_867 ?
O51 Cs3 S6 93.5(2) 2_767 2_867 ?
S5 Cs3 S6 85.13(6) 2_767 2_867 ?
S5 Cs3 S6 94.87(6) . 2_867 ?
O32 Cs3 S6 86.55(16) . 1_455 ?
O32 Cs3 S6 93.45(16) 2_767 1_455 ?
O61 Cs3 S6 162.16(13) 2_867 1_455 ?
O61 Cs3 S6 17.84(13) 1_455 1_455 ?
O52 Cs3 S6 89.38(16) . 1_455 ?
O52 Cs3 S6 90.62(16) 2_767 1_455 ?
O51 Cs3 S6 93.5(2) . 1_455 ?
O51 Cs3 S6 86.5(2) 2_767 1_455 ?
S5 Cs3 S6 94.87(6) 2_767 1_455 ?
S5 Cs3 S6 85.13(6) . 1_455 ?
S6 Cs3 S6 180 2_867 1_455 ?
N8 C1 N7 105.2(7) . . ?
N8 C1 Pd1 135.3(7) . . ?
N7 C1 Pd1 119.5(6) . . ?
N10 C1A N9 104.0(7) . . ?
N10 C1A Pd1 120.6(6) . . ?
N9 C1A Pd1 135.4(7) . . ?
N1 C1B N2 106.5(7) . . ?
N1 C1B Pd2 121.3(6) . . ?
N2 C1B Pd2 131.4(6) . . ?
C3 C2 N7 106.6(8) . . ?
C3A C2A N10 106.6(8) . . ?
C3B C2B N1 105.9(7) . . ?
C2 C3 N8 106.7(8) . . ?
C2 C3 Cs4B 85.1(6) . 2_766 ?
N8 C3 Cs4B 157.0(6) . 2_766 ?
C2A C3A N9 107.1(8) . . ?
C2B C3B N2 106.6(8) . . ?
N8 C4 C5 111.2(8) . . ?
N9 C4A C5A 110.9(7) . . ?
N2 C4B C5B 113.0(7) . . ?
C4 C5 C6 114.5(8) . . ?
C4 C5 Cs2 157.0(6) . . ?
C6 C5 Cs2 88.3(6) . . ?
C6A C5A C4A 114.7(8) . . ?
C4B C5B C6B 110.0(9) . . ?
C5 C6 S4 113.1(7) . . ?
C5A C6A S1 115.1(7) . . ?
C5B C6B S5 112.9(8) . . ?
N7 C7 N6 108.1(7) . . ?
N10 C7A N11 109.4(7) . . ?
N1 C7B N3 107.5(7) . 2_867 ?
N5 C8 N6 104.9(8) . . ?
N5 C8 Pd1 135.6(7) . . ?
N6 C8 Pd1 119.6(6) . . ?
N12 C8A N11 104.8(7) . . ?
N12 C8A Pd1 133.3(7) . . ?
N11 C8A Pd1 121.9(6) . . ?
N4 C8B N3 104.9(7) . . ?
N4 C8B Pd2 132.1(6) . . ?
N3 C8B Pd2 122.6(6) . . ?
C10 C9 N6 106.3(8) . . ?
C10A C9A N11 106.2(8) . . ?
C10B C9B N3 105.3(8) . . ?
C9 C10 N5 106.6(8) . . ?
C9A C10A N12 105.6(7) . . ?
C12B C13B S6 114.4(7) . . ?
N5 C11 C12 111.7(7) . . ?
C12A C11A N12 110.4(7) . . ?
C9B C10B N4 109.1(8) . . ?
C13 C12 C11 114.0(9) . . ?
C11A C12A C13A 117.0(8) . . ?
N4 C11B C12B 113.2(8) . . ?
C12 C13 S3 111.9(8) . . ?
C12A C13A S2 113.0(6) . . ?
C13B C12B C11B 115.9(7) . . ?
O32 Cs2 O52 60.6(2) . . ?
O32 Cs2 O63 88.6(2) . 1_455 ?
O52 Cs2 O63 115.2(2) . 1_455 ?
O32 Cs2 O42 103.5(2) . . ?
O52 Cs2 O42 105.8(2) . . ?
O63 Cs2 O42 137.7(2) 1_455 . ?
O32 Cs2 O61 85.4(2) . 1_455 ?
O52 Cs2 O61 75.6(2) . 1_455 ?
O63 Cs2 O61 44.13(17) 1_455 1_455 ?
O42 Cs2 O61 170.6(2) . 1_455 ?
O32 Cs2 O71 155.5(2) . 1_545 ?
O52 Cs2 O71 141.5(2) . 1_545 ?
O63 Cs2 O71 72.27(18) 1_455 1_545 ?
O42 Cs2 O71 82.24(19) . 1_545 ?
O61 Cs2 O71 90.96(18) 1_455 1_545 ?
O32 Cs2 O53 99.8(2) . . ?
O52 Cs2 O53 41.7(2) . . ?
O63 Cs2 O53 105.4(2) 1_455 . ?
O42 Cs2 O53 111.9(2) . . ?
O61 Cs2 O53 62.8(2) 1_455 . ?
O71 Cs2 O53 100.01(19) 1_545 . ?
O32 Cs2 O76 135.3(3) . 1_545 ?
O52 Cs2 O76 88.7(3) . 1_545 ?
O63 Cs2 O76 75.6(3) 1_455 1_545 ?
O42 Cs2 O76 116.4(3) . 1_545 ?
O61 Cs2 O76 54.2(3) 1_455 1_545 ?
O71 Cs2 O76 55.4(3) 1_545 1_545 ?
O53 Cs2 O76 48.0(3) . 1_545 ?
O32 Cs2 C5 104.1(2) . . ?
O52 Cs2 C5 152.6(2) . . ?
O63 Cs2 C5 84.9(2) 1_455 . ?
O42 Cs2 C5 53.0(2) . . ?
O61 Cs2 C5 128.4(2) 1_455 . ?
O71 Cs2 C5 60.1(2) 1_545 . ?
O53 Cs2 C5 154.2(3) . . ?
O76 Cs2 C5 115.5(3) 1_545 . ?
O32 Cs2 O31 40.09(19) . . ?
O52 Cs2 O31 90.8(2) . . ?
O63 Cs2 O31 98.95(19) 1_455 . ?
O42 Cs2 O31 69.83(19) . . ?
O61 Cs2 O31 119.53(19) 1_455 . ?
O71 Cs2 O31 126.48(18) 1_545 . ?
O53 Cs2 O31 132.3(2) . . ?
O76 Cs2 O31 173.6(3) 1_545 . ?
C5 Cs2 O31 66.7(2) . . ?
O32 Cs2 S6 91.24(18) . 1_455 ?
O52 Cs2 S6 97.80(18) . 1_455 ?
O63 Cs2 S6 22.11(12) 1_455 1_455 ?
O42 Cs2 S6 156.09(17) . 1_455 ?
O61 Cs2 S6 22.88(12) 1_455 1_455 ?
O71 Cs2 S6 76.86(13) 1_545 1_455 ?
O53 Cs2 S6 83.37(18) . 1_455 ?
O76 Cs2 S6 59.6(3) 1_545 1_455 ?
C5 Cs2 S6 105.52(17) . 1_455 ?
O31 Cs2 S6 114.21(14) . 1_455 ?
O32 Cs2 S5 78.93(16) . . ?
O52 Cs2 S5 19.94(16) . . ?
O63 Cs2 S5 111.10(15) 1_455 . ?
O42 Cs2 S5 110.95(16) . . ?
O61 Cs2 S5 67.29(14) 1_455 . ?
O71 Cs2 S5 121.80(13) 1_545 . ?
O53 Cs2 S5 21.81(15) . . ?
O76 Cs2 S5 69.0(3) 1_545 . ?
C5 Cs2 S5 163.90(19) . . ?
O31 Cs2 S5 110.75(15) . . ?
S6 Cs2 S5 90.12(9) 1_455 . ?
O53 Cs2B O71 113.0(4) . 1_545 ?
O53 Cs2B O52 44.6(3) . . ?
O71 Cs2B O52 157.5(4) 1_545 . ?
O53 Cs2B O61 67.2(4) . 1_455 ?
O71 Cs2B O61 96.0(4) 1_545 1_455 ?
O52 Cs2B O61 76.8(4) . 1_455 ?
O53 Cs2B O42 120.1(5) . . ?
O71 Cs2B O42 84.9(4) 1_545 . ?
O52 Cs2B O42 105.4(5) . . ?
O61 Cs2B O42 171.7(4) 1_455 . ?
O53 Cs2B O63 110.1(5) . 1_455 ?
O71 Cs2B O63 73.2(4) 1_545 1_455 ?
O52 Cs2B O63 112.0(5) . 1_455 ?
O61 Cs2B O63 43.5(3) 1_455 1_455 ?
O42 Cs2B O63 129.8(4) . 1_455 ?
O53 Cs2B O76 54.2(4) . 1_545 ?
O71 Cs2B O76 61.6(4) 1_545 1_545 ?
O52 Cs2B O76 97.1(5) . 1_545 ?
O61 Cs2B O76 59.0(4) 1_455 1_545 ?
O42 Cs2B O76 127.9(6) . 1_545 ?
O63 Cs2B O76 79.7(5) 1_455 1_545 ?
O53 Cs2B O32 98.6(5) . . ?
O71 Cs2B O32 143.9(4) 1_545 . ?
O52 Cs2B O32 56.6(3) . . ?
O61 Cs2B O32 80.0(4) 1_455 . ?
O42 Cs2B O32 94.4(4) . . ?
O63 Cs2B O32 80.1(3) 1_455 . ?
O76 Cs2B O32 136.4(6) 1_545 . ?
O53 Cs2B S5 22.6(2) . . ?
O71 Cs2B S5 135.6(3) 1_545 . ?
O52 Cs2B S5 21.96(18) . . ?
O61 Cs2B S5 70.3(3) 1_455 . ?
O42 Cs2B S5 114.7(4) . . ?
O63 Cs2B S5 112.5(4) 1_455 . ?
O76 Cs2B S5 75.7(4) 1_545 . ?
O32 Cs2B S5 77.0(3) . . ?
O53 Cs2B S6 87.8(4) . 1_455 ?
O71 Cs2B S6 79.2(3) 1_545 1_455 ?
O52 Cs2B S6 98.0(4) . 1_455 ?
O61 Cs2B S6 22.59(16) 1_455 1_455 ?
O42 Cs2B S6 151.7(4) . 1_455 ?
O63 Cs2B S6 22.41(16) 1_455 1_455 ?
O76 Cs2B S6 62.9(4) 1_545 1_455 ?
O32 Cs2B S6 85.3(3) . 1_455 ?
S5 Cs2B S6 92.8(3) . 1_455 ?
O53 Cs2B Cl 95.4(3) . 1_545 ?
O71 Cs2B Cl 56.3(3) 1_545 1_545 ?
O52 Cs2B Cl 116.8(4) . 1_545 ?
O61 Cs2B Cl 139.8(4) 1_455 1_545 ?
O42 Cs2B Cl 46.7(3) . 1_545 ?
O63 Cs2B Cl 129.2(4) 1_455 1_545 ?
O76 Cs2B Cl 81.2(4) 1_545 1_545 ?
O32 Cs2B Cl 139.9(4) . 1_545 ?
S5 Cs2B Cl 107.6(3) . 1_545 ?
S6 Cs2B Cl 132.9(4) 1_455 1_545 ?
O53 Cs2B Cs3 69.0(3) . . ?
O71 Cs2B Cs3 137.3(5) 1_545 . ?
O52 Cs2B Cs3 45.5(3) . . ?
O61 Cs2B Cs3 43.5(2) 1_455 . ?
O42 Cs2B Cs3 133.0(4) . . ?
O63 Cs2B Cs3 67.1(3) 1_455 . ?
O76 Cs2B Cs3 95.9(5) 1_545 . ?
O32 Cs2B Cs3 40.6(2) . . ?
S5 Cs2B Cs3 54.6(2) . . ?
S6 Cs2B Cs3 58.2(2) 1_455 . ?
Cl Cs2B Cs3 161.9(4) 1_545 . ?
Cs4B Cs4 Cl 92.3(8) . . ?
Cs4B Cs4 O53 79.9(8) . 2_767 ?
Cl Cs4 O53 160.0(3) . 2_767 ?
Cs4B Cs4 O73 61.6(7) . . ?
Cl Cs4 O73 84.7(2) . . ?
O53 Cs4 O73 75.4(3) 2_767 . ?
Cs4B Cs4 O76 117.8(9) . 2_777 ?
Cl Cs4 O76 113.1(4) . 2_777 ?
O53 Cs4 O76 56.8(4) 2_767 2_777 ?
O73 Cs4 O76 65.4(4) . 2_777 ?
Cs4B Cs4 O71 107.5(8) . . ?
Cl Cs4 O71 72.32(17) . . ?
O53 Cs4 O71 127.5(3) 2_767 . ?
O73 Cs4 O71 154.5(2) . . ?
O76 Cs4 O71 133.8(4) 2_777 . ?
Cs4B Cs4 O76 151.9(8) . . ?
Cl Cs4 O76 106.7(4) . . ?
O53 Cs4 O76 87.8(4) 2_767 . ?
O73 Cs4 O76 139.1(4) . . ?
O76 Cs4 O76 74.1(6) 2_777 . ?
O71 Cs4 O76 61.1(4) . . ?
Cs4B Cs4 O72 33.0(7) . . ?
Cl Cs4 O72 97.4(3) . . ?
O53 Cs4 O72 86.1(3) 2_767 . ?
O73 Cs4 O72 94.5(3) . . ?
O76 Cs4 O72 140.5(5) 2_777 . ?
O71 Cs4 O72 78.1(3) . . ?
O76 Cs4 O72 121.6(4) . . ?
Cs4B Cs4 S5 64.2(7) . 2_767 ?
Cl Cs4 S5 154.31(18) . 2_767 ?
O53 Cs4 S5 17.27(19) 2_767 2_767 ?
O73 Cs4 S5 75.16(19) . 2_767 ?
O76 Cs4 S5 72.9(4) 2_777 2_767 ?
O71 Cs4 S5 122.83(15) . 2_767 ?
O76 Cs4 S5 99.0(4) . 2_767 ?
O72 Cs4 S5 69.0(2) . 2_767 ?
Cs4B Cs4 Cs1 110.4(7) . 2_867 ?
Cl Cs4 Cs1 67.95(13) . 2_867 ?
O53 Cs4 Cs1 97.41(19) 2_767 2_867 ?
O73 Cs4 Cs1 51.10(18) . 2_867 ?
O76 Cs4 Cs1 46.3(3) 2_777 2_867 ?
O71 Cs4 Cs1 125.06(15) . 2_867 ?
O76 Cs4 Cs1 96.1(3) . 2_867 ?
O72 Cs4 Cs1 142.2(2) . 2_867 ?
S5 Cs4 Cs1 109.03(9) 2_767 2_867 ?
Cs4B Cs4 Cs2B 142.4(8) . 1_565 ?
Cl Cs4 Cs2B 61.2(2) . 1_565 ?
O53 Cs4 Cs2B 133.5(3) 2_767 1_565 ?
O73 Cs4 Cs2B 133.2(3) . 1_565 ?
O76 Cs4 Cs2B 97.9(4) 2_777 1_565 ?
O71 Cs4 Cs2B 42.1(2) . 1_565 ?
O76 Cs4 Cs2B 46.0(4) . 1_565 ?
O72 Cs4 Cs2B 119.3(3) . 1_565 ?
S5 Cs4 Cs2B 144.4(2) 2_767 1_565 ?
Cs1 Cs4 Cs2B 85.04(19) 2_867 1_565 ?
Cs4B Cs4 Cs2 139.9(8) . 1_565 ?
Cl Cs4 Cs2 59.75(12) . 1_565 ?
O53 Cs4 Cs2 135.5(2) 2_767 1_565 ?
O73 Cs4 Cs2 133.8(2) . 1_565 ?
O76 Cs4 Cs2 100.4(4) 2_777 1_565 ?
O71 Cs4 Cs2 40.15(12) . 1_565 ?
O76 Cs4 Cs2 47.8(4) . 1_565 ?
O72 Cs4 Cs2 116.9(2) . 1_565 ?
S5 Cs4 Cs2 145.62(11) 2_767 1_565 ?
Cs1 Cs4 Cs2 86.50(7) 2_867 1_565 ?
Cs2B Cs4 Cs2 2.59(19) 1_565 1_565 ?
Cs4 Cs4B O72 138.8(9) . . ?
Cs4 Cs4B Cl 72.5(7) . . ?
O72 Cs4B Cl 109.7(4) . . ?
Cs4 Cs4B O73 105.1(8) . . ?
O72 Cs4B O73 116.0(3) . . ?
Cl Cs4B O73 87.9(3) . . ?
Cs4 Cs4B O53 85.6(8) . 2_767 ?
O72 Cs4B O53 98.8(4) . 2_767 ?
Cl Cs4B O53 151.5(3) . 2_767 ?
O73 Cs4B O53 80.3(3) . 2_767 ?
Cs4 Cs4B O71 60.7(7) . . ?
O72 Cs4B O71 82.0(3) . . ?
Cl Cs4B O71 66.29(19) . . ?
O73 Cs4B O71 152.9(3) . . ?
O53 Cs4B O71 118.5(3) 2_767 . ?
Cs4 Cs4B O76 51.5(8) . 2_777 ?
O72 Cs4B O76 151.1(5) . 2_777 ?
Cl Cs4B O76 99.2(4) . 2_777 ?
O73 Cs4B O76 62.8(4) . 2_777 ?
O53 Cs4B O76 52.3(4) 2_767 2_777 ?
O71 Cs4B O76 111.5(4) . 2_777 ?
Cs4 Cs4B O51 127.6(9) . 2_767 ?
O72 Cs4B O51 65.8(3) . 2_767 ?
Cl Cs4B O51 155.7(3) . 2_767 ?
O73 Cs4B O51 74.4(3) . 2_767 ?
O53 Cs4B O51 42.1(3) 2_767 2_767 ?
O71 Cs4B O51 132.7(3) . 2_767 ?
O76 Cs4B O51 87.4(4) 2_777 2_767 ?
Cs4 Cs4B S5 105.3(8) . 2_767 ?
O72 Cs4B S5 79.0(3) . 2_767 ?
Cl Cs4B S5 169.4(3) . 2_767 ?
O73 Cs4B S5 82.7(2) . 2_767 ?
O53 Cs4B S5 21.11(19) 2_767 2_767 ?
O71 Cs4B S5 122.2(2) . 2_767 ?
O76 Cs4B S5 72.2(3) 2_777 2_767 ?
O51 Cs4B S5 22.70(16) 2_767 2_767 ?
Cs4 Cs4B C3 128.8(8) . 2_766 ?
O72 Cs4B C3 60.4(3) . 2_766 ?
Cl Cs4B C3 57.6(2) . 2_766 ?
O73 Cs4B C3 84.7(3) . 2_766 ?
O53 Cs4B C3 145.1(3) 2_767 2_766 ?
O71 Cs4B C3 87.9(2) . 2_766 ?
O76 Cs4B C3 141.7(4) 2_777 2_766 ?
O51 Cs4B C3 103.5(2) 2_767 2_766 ?
S5 Cs4B C3 125.9(2) 2_767 2_766 ?
Cs4 Cs4B Cs1 61.2(7) . 2_867 ?
O72 Cs4B Cs1 157.8(3) . 2_867 ?
Cl Cs4B Cs1 62.10(15) . 2_867 ?
O73 Cs4B Cs1 46.4(2) . 2_867 ?
O53 Cs4B Cs1 91.6(2) 2_767 2_867 ?
O71 Cs4B Cs1 110.13(16) . 2_867 ?
O76 Cs4B Cs1 42.6(3) 2_777 2_867 ?
O51 Cs4B Cs1 112.4(2) 2_767 2_867 ?
S5 Cs4B Cs1 107.57(16) 2_767 2_867 ?
C3 Cs4B Cs1 100.5(2) 2_766 2_867 ?
Cs4 Cs4B Cs2B 32.5(7) . 1_565 ?
O72 Cs4B Cs2B 116.5(4) . 1_565 ?
Cl Cs4B Cs2B 50.7(2) . 1_565 ?
O73 Cs4B Cs2B 121.2(3) . 1_565 ?
O53 Cs4B Cs2B 115.3(3) 2_767 1_565 ?
O71 Cs4B Cs2B 34.99(19) . 1_565 ?
O76 Cs4B Cs2B 82.6(4) 2_777 1_565 ?
O51 Cs4B Cs2B 153.5(3) 2_767 1_565 ?
S5 Cs4B Cs2B 131.7(2) 2_767 1_565 ?
C3 Cs4B Cs2B 99.4(3) 2_766 1_565 ?
Cs1 Cs4B Cs2B 75.57(17) 2_867 1_565 ?
Cs4 Cl Cs4B 15.26(12) . . ?
Cs4 Cl Cs2B 83.1(2) . 1_565 ?
Cs4B Cl Cs2B 96.6(2) . 1_565 ?
Cs2B O71 Cs4 94.6(3) 1_565 . ?
Cs2B O71 Cs2 7.62(19) 1_565 1_565 ?
Cs4 O71 Cs2 101.81(19) . 1_565 ?
Cs2B O71 Cs4B 105.2(3) 1_565 . ?
Cs4 O71 Cs4B 11.88(11) . . ?
Cs2 O71 Cs4B 112.1(2) 1_565 . ?
Cs4B O72 Cs4 8.26(17) . . ?
Cs4B O73 Cs4 13.31(12) . . ?
Cs4B O73 Cs1 97.5(3) . 2_867 ?
Cs4 O73 Cs1 84.9(2) . 2_867 ?
Cs4 O76 Cs1 89.3(5) 2_777 1_465 ?
Cs4 O76 Cs4 105.9(6) 2_777 . ?
Cs1 O76 Cs4 114.3(6) 1_465 . ?
Cs4 O76 Cs2B 117.6(6) 2_777 1_565 ?
Cs1 O76 Cs2B 139.6(7) 1_465 1_565 ?
Cs4 O76 Cs2B 88.2(5) . 1_565 ?
Cs4 O76 Cs4B 10.72(13) 2_777 2_777 ?
Cs1 O76 Cs4B 89.7(5) 1_465 2_777 ?
Cs4 O76 Cs4B 115.3(6) . 2_777 ?
Cs2B O76 Cs4B 111.3(6) 1_565 2_777 ?
Cs4 O76 Cs2 119.1(5) 2_777 1_565 ?
Cs1 O76 Cs2 135.7(6) 1_465 1_565 ?
Cs4 O76 Cs2 91.2(4) . 1_565 ?
Cs2B O76 Cs2 3.9(3) 1_565 1_565 ?
Cs4B O76 Cs2 112.2(5) 2_777 1_565 ?

