#------------------------------------------------------------------------------
#$Date: 2025-12-10 00:10:04 +0100 (Wed 10 de Dec de 2025) $
#$Revision: 304149 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/53/7135329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7135329
loop_
_publ_author_name
'Krämer, Felix'
'Kennedy, Alan'
'Fernandez, Israel'
'Mulvey, Robert E.'
_publ_section_title
;
 A Palladium Inverse Crown: Synthesis and Characterisation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC06236E
_journal_year                    2026
_chemical_formula_sum            'C108 H155 Cs2 O12 P7 Pd6'
_chemical_formula_weight         2766.32
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-12-04 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.9810(2)
_cell_length_b                   14.8646(1)
_cell_length_c                   25.5815(2)
_cell_measurement_reflns_used    39992
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      73.1810
_cell_measurement_theta_min      2.8510
_cell_volume                     11780.80(14)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  'SHELXL in WInGX'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            86046
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.442
_diffrn_reflns_theta_min         2.853
_diffrn_source                   'microsource tube'
_exptl_absorpt_coefficient_mu    13.304
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.94a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       plate
_exptl_crystal_F_000             5560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 8202 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         21912
_refine_ls_number_restraints     1068
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0701P)²+8.6282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                20375
_reflns_number_total             21912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06236e2.cif
_cod_data_source_block           compound1
_cod_database_code               7135329
_shelx_shelxl_version_number     2018/3
_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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 0.68347(2) 0.58637(4) 0.66146(3) 0.03703(13) Uani 1 1 d . . . . .
Pd2 Pd 0.74944(2) 0.51220(4) 0.61037(3) 0.03681(13) Uani 1 1 d . . . . .
Pd3 Pd 0.80031(2) 0.63708(4) 0.56806(3) 0.03663(13) Uani 1 1 d . . . . .
Pd4 Pd 0.77996(2) 0.81094(4) 0.55903(3) 0.03723(13) Uani 1 1 d . . . . .
Pd5 Pd 0.70808(2) 0.87587(4) 0.60169(3) 0.03843(14) Uani 1 1 d . . . . .
Pd6 Pd 0.66480(2) 0.76142(4) 0.66275(3) 0.03883(14) Uani 1 1 d . . . . .
Cs1 Cs 0.68921(5) 0.53594(8) 0.50485(5) 0.1125(5) Uani 1 1 d . . . . .
Cs2 Cs 0.60215(2) 0.64097(6) 0.38982(3) 0.06169(18) Uani 1 1 d . . . . .
P1 P 0.69880(7) 0.43733(14) 0.65582(10) 0.0388(4) Uani 1 1 d . . . . .
P2 P 0.81099(7) 0.48602(15) 0.56746(10) 0.0418(5) Uani 1 1 d . . . . .
P3 P 0.84283(7) 0.74658(17) 0.53460(10) 0.0439(5) Uani 1 1 d . . . . .
P4 P 0.75481(8) 0.95315(15) 0.55036(10) 0.0418(5) Uani 1 1 d . . . . .
P5 P 0.64978(8) 0.90889(15) 0.65112(10) 0.0416(5) Uani 1 1 d . . . . .
P6 P 0.63160(7) 0.65357(16) 0.71020(10) 0.0416(5) Uani 1 1 d . . . . .
P7 P 0.73414(7) 0.70275(14) 0.61719(8) 0.0334(4) Uani 1 1 d . . . . .
O1 O 0.6471(7) 0.7181(12) 0.4993(8) 0.079(4) Uani 0.633(14) 1 d D U P A 1
O2 O 0.7043(5) 0.7121(13) 0.4178(6) 0.086(5) Uani 0.633(14) 1 d D U P A 1
O3 O 0.7294(9) 0.5445(14) 0.3832(8) 0.115(6) Uani 0.633(14) 1 d D U P A 1
O4 O 0.6697(9) 0.4016(14) 0.3932(9) 0.123(6) Uani 0.633(14) 1 d D U P A 1
O5 O 0.6082(8) 0.4199(14) 0.4726(8) 0.119(6) Uani 0.633(14) 1 d D U P A 1
O6 O 0.5855(8) 0.5837(15) 0.5150(7) 0.111(5) Uani 0.633(14) 1 d D U P A 1
O7 O 0.6360(5) 0.6059(11) 0.2765(5) 0.120(4) Uani 1 1 d . U . . .
O8 O 0.5646(4) 0.4998(9) 0.2997(5) 0.104(3) Uani 1 1 d . U . . .
O9 O 0.5078(4) 0.5465(10) 0.3794(5) 0.100(3) Uani 1 1 d . U . . .
O10 O 0.5074(4) 0.7330(11) 0.4047(7) 0.124(4) Uani 1 1 d . U . . .
O11 O 0.5760(4) 0.8508(10) 0.3845(6) 0.110(4) Uani 1 1 d . U . . .
O12 O 0.6283(5) 0.7912(11) 0.3029(6) 0.122(4) Uani 1 1 d . U . . .
C1 C 0.6633(6) 0.3572(11) 0.6217(9) 0.075(7) Uani 0.55(4) 1 d G U P B 1
C2 C 0.6207(6) 0.3422(15) 0.6364(9) 0.086(6) Uani 0.55(4) 1 d G U P B 1
H2 H 0.608776 0.373861 0.665231 0.103 Uiso 0.55(4) 1 calc R U P B 1
C3 C 0.5956(6) 0.2809(16) 0.6089(10) 0.097(7) Uani 0.55(4) 1 d G U P B 1
H3 H 0.566450 0.270613 0.618969 0.116 Uiso 0.55(4) 1 calc R U P B 1
C4 C 0.6130(8) 0.2345(11) 0.5667(10) 0.094(7) Uani 0.55(4) 1 d G U P B 1
H4 H 0.595810 0.192606 0.547918 0.112 Uiso 0.55(4) 1 calc R U P B 1
C5 C 0.6556(8) 0.2495(15) 0.5520(9) 0.095(7) Uani 0.55(4) 1 d G U P B 1
H5 H 0.667498 0.217845 0.523129 0.114 Uiso 0.55(4) 1 calc R U P B 1
C6 C 0.6807(6) 0.3108(16) 0.5795(10) 0.083(7) Uani 0.55(4) 1 d G U P B 1
H6 H 0.709825 0.321093 0.569390 0.100 Uiso 0.55(4) 1 calc R U P B 1
C7 C 0.7131(4) 0.3697(7) 0.7153(4) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.7420(5) 0.4258(8) 0.7495(5) 0.066(3) Uani 1 1 d . . . . .
H8A H 0.726084 0.478825 0.761736 0.099 Uiso 1 1 calc R U . . .
H8B H 0.767255 0.445095 0.729436 0.099 Uiso 1 1 calc R U . . .
H8C H 0.751337 0.390109 0.779646 0.099 Uiso 1 1 calc R U . . .
C9 C 0.6724(5) 0.3390(10) 0.7445(6) 0.075(4) Uani 1 1 d . . . . .
H9A H 0.680740 0.304245 0.775425 0.112 Uiso 1 1 calc R U . . .
H9B H 0.654823 0.301361 0.721337 0.112 Uiso 1 1 calc R U . . .
H9C H 0.655693 0.391784 0.755275 0.112 Uiso 1 1 calc R U . . .
C10 C 0.7376(4) 0.2830(7) 0.6988(5) 0.061(3) Uani 1 1 d . . . . .
H10A H 0.763128 0.299406 0.678298 0.091 Uiso 1 1 calc R U . . .
H10B H 0.718569 0.244957 0.677712 0.091 Uiso 1 1 calc R U . . .
H10C H 0.746639 0.249934 0.730147 0.091 Uiso 1 1 calc R U . . .
C11 C 0.8106(6) 0.4338(9) 0.5011(5) 0.060(5) Uani 0.60(3) 1 d G U P C 1
C12 C 0.8014(7) 0.3431(8) 0.4943(5) 0.071(6) Uani 0.60(3) 1 d G U P C 1
H12 H 0.792641 0.307505 0.523227 0.085 Uiso 0.60(3) 1 calc R U P C 1
C13 C 0.8050(8) 0.3043(8) 0.4450(6) 0.093(8) Uani 0.60(3) 1 d G U P C 1
H13 H 0.798735 0.242288 0.440302 0.112 Uiso 0.60(3) 1 calc R U P C 1
C14 C 0.8179(8) 0.3563(12) 0.4026(5) 0.103(8) Uani 0.60(3) 1 d G U P C 1
H14 H 0.820332 0.329852 0.368928 0.123 Uiso 0.60(3) 1 calc R U P C 1
C15 C 0.8271(7) 0.4471(12) 0.4095(5) 0.097(8) Uani 0.60(3) 1 d G U P C 1
H15 H 0.835833 0.482633 0.380479 0.116 Uiso 0.60(3) 1 calc R U P C 1
C16 C 0.8234(6) 0.4858(8) 0.4587(6) 0.074(6) Uani 0.60(3) 1 d G U P C 1
H16 H 0.829739 0.547852 0.463404 0.089 Uiso 0.60(3) 1 calc R U P C 1
C17 C 0.8601(3) 0.4359(7) 0.6010(5) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.8536(4) 0.3349(8) 0.6102(6) 0.070(3) Uani 1 1 d . . . . .
H18A H 0.877017 0.311726 0.632046 0.106 Uiso 1 1 calc R U . . .
H18B H 0.853599 0.303460 0.576492 0.106 Uiso 1 1 calc R U . . .
H18C H 0.825877 0.325007 0.627772 0.106 Uiso 1 1 calc R U . . .
C19 C 0.9004(4) 0.4516(10) 0.5667(8) 0.085(5) Uani 1 1 d . . . . .
H19A H 0.901680 0.514954 0.556333 0.128 Uiso 1 1 calc R U . . .
H19B H 0.898617 0.413662 0.535464 0.128 Uiso 1 1 calc R U . . .
H19C H 0.926344 0.436017 0.586623 0.128 Uiso 1 1 calc R U . . .
C20 C 0.8646(4) 0.4840(9) 0.6522(6) 0.075(4) Uani 1 1 d . . . . .
H20A H 0.838505 0.474558 0.673194 0.112 Uiso 1 1 calc R U . . .
H20B H 0.868534 0.548505 0.645905 0.112 Uiso 1 1 calc R U . . .
H20C H 0.889683 0.460389 0.671123 0.112 Uiso 1 1 calc R U . . .
C21 C 0.8609(3) 0.7452(8) 0.4661(5) 0.054(2) Uani 1 1 d . . . . .
C22 C 0.8529(4) 0.8163(10) 0.4336(5) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.840000 0.869175 0.447399 0.080 Uiso 1 1 calc R U . . .
C23 C 0.8633(5) 0.8127(13) 0.3808(6) 0.089(5) Uani 1 1 d . . . . .
H23 H 0.856873 0.863031 0.359210 0.107 Uiso 1 1 calc R U . . .
C24 C 0.8820(5) 0.7403(14) 0.3595(6) 0.088(5) Uani 1 1 d . . . . .
H24 H 0.888585 0.737976 0.323210 0.106 Uiso 1 1 calc R U . . .
C25 C 0.8916(7) 0.6680(16) 0.3928(8) 0.122(8) Uani 1 1 d . . . . .
H25 H 0.905877 0.616617 0.379102 0.146 Uiso 1 1 calc R U . . .
C26 C 0.8806(6) 0.6698(12) 0.4454(6) 0.094(5) Uani 1 1 d . . . . .
H26 H 0.886504 0.619396 0.467127 0.113 Uiso 1 1 calc R U . . .
C27 C 0.8933(3) 0.7800(8) 0.5718(5) 0.060(3) Uani 1 1 d . . . . .
C28 C 0.9289(4) 0.7141(10) 0.5649(8) 0.088(5) Uani 1 1 d . . . . .
H28A H 0.954616 0.735541 0.583367 0.131 Uiso 1 1 calc R U . . .
H28B H 0.935402 0.707668 0.527602 0.131 Uiso 1 1 calc R U . . .
H28C H 0.920093 0.655780 0.579185 0.131 Uiso 1 1 calc R U . . .
C29 C 0.9077(4) 0.8746(10) 0.5546(6) 0.074(4) Uani 1 1 d . . . . .
H29A H 0.933319 0.892363 0.574581 0.110 Uiso 1 1 calc R U . . .
H29B H 0.884342 0.917633 0.561173 0.110 Uiso 1 1 calc R U . . .
H29C H 0.914597 0.874010 0.517259 0.110 Uiso 1 1 calc R U . . .
C30 C 0.8806(4) 0.7831(11) 0.6290(5) 0.073(4) Uani 1 1 d . . . . .
H30A H 0.869924 0.723902 0.639847 0.110 Uiso 1 1 calc R U . . .
H30B H 0.857793 0.828069 0.634008 0.110 Uiso 1 1 calc R U . . .
H30C H 0.905766 0.799378 0.650140 0.110 Uiso 1 1 calc R U . . .
C31 C 0.7358(4) 0.9961(7) 0.4868(5) 0.054(2) Uani 1 1 d . U . . .
C32 C 0.7614(7) 0.9929(11) 0.4425(6) 0.086(4) Uani 1 1 d . U . . .
H32 H 0.789557 0.967588 0.443997 0.104 Uiso 1 1 calc R U . . .
C33 C 0.7448(9) 1.0283(15) 0.3940(7) 0.115(5) Uani 1 1 d . U . . .
H33 H 0.762148 1.026556 0.363404 0.138 Uiso 1 1 calc R U . . .
C34 C 0.7045(8) 1.0642(14) 0.3920(8) 0.113(5) Uani 1 1 d . U . . .
H34 H 0.693550 1.087155 0.360037 0.135 Uiso 1 1 calc R U . . .
C35 C 0.6802(7) 1.0670(11) 0.4356(7) 0.095(4) Uani 1 1 d . U . . .
H35 H 0.652106 1.092514 0.433987 0.114 Uiso 1 1 calc R U . . .
C36 C 0.6952(5) 1.0336(9) 0.4824(5) 0.068(3) Uani 1 1 d . U . . .
H36 H 0.677157 1.036326 0.512366 0.082 Uiso 1 1 calc R U . . .
C37 C 0.7865(4) 1.0536(8) 0.5738(5) 0.059(3) Uani 1 1 d . . . . .
C38 C 0.8230(5) 1.0752(9) 0.5365(6) 0.078(4) Uani 1 1 d . . . . .
H38A H 0.811009 1.095342 0.503013 0.117 Uiso 1 1 calc R U . . .
H38B H 0.840586 1.021307 0.530937 0.117 Uiso 1 1 calc R U . . .
H38C H 0.840948 1.123052 0.551383 0.117 Uiso 1 1 calc R U . . .
C39 C 0.7572(5) 1.1338(7) 0.5809(6) 0.068(3) Uani 1 1 d . . . . .
H39A H 0.773287 1.182872 0.597376 0.101 Uiso 1 1 calc R U . . .
H39B H 0.732733 1.116919 0.603093 0.101 Uiso 1 1 calc R U . . .
H39C H 0.746497 1.153543 0.546677 0.101 Uiso 1 1 calc R U . . .
C40 C 0.8052(6) 1.0282(9) 0.6271(6) 0.081(4) Uani 1 1 d . . . . .
H40A H 0.818535 0.968575 0.624919 0.122 Uiso 1 1 calc R U . . .
H40B H 0.781993 1.027189 0.653116 0.122 Uiso 1 1 calc R U . . .
H40C H 0.826970 1.072624 0.637322 0.122 Uiso 1 1 calc R U . . .
C41 C 0.5979(3) 0.9369(6) 0.6192(4) 0.045(2) Uani 1 1 d . . . . .
C42 C 0.5587(5) 0.9095(11) 0.6380(7) 0.087(5) Uani 1 1 d . . . . .
H42 H 0.557240 0.878996 0.670610 0.105 Uiso 1 1 calc R U . . .
C43 C 0.5215(5) 0.9256(15) 0.6105(9) 0.109(7) Uani 1 1 d . . . . .
H43 H 0.495140 0.902345 0.623709 0.131 Uiso 1 1 calc R U . . .
C44 C 0.5206(4) 0.9733(9) 0.5649(7) 0.077(4) Uani 1 1 d . . . . .
H44 H 0.494393 0.984598 0.546838 0.093 Uiso 1 1 calc R U . . .
C45 C 0.5596(5) 1.0043(11) 0.5465(7) 0.087(5) Uani 1 1 d . . . . .
H45 H 0.560736 1.037909 0.514976 0.104 Uiso 1 1 calc R U . . .
C46 C 0.5972(4) 0.9868(11) 0.5738(6) 0.076(4) Uani 1 1 d . . . . .
H46 H 0.623659 1.010091 0.560697 0.092 Uiso 1 1 calc R U . . .
C47 C 0.6526(4) 0.9918(7) 0.7068(5) 0.058(2) Uani 1 1 d . U . . .
C48 C 0.6942(5) 0.9783(11) 0.7346(7) 0.092(5) Uani 1 1 d . U . . .
H48A H 0.694935 1.016197 0.765958 0.137 Uiso 1 1 calc R U . . .
H48B H 0.718164 0.994775 0.711487 0.137 Uiso 1 1 calc R U . . .
H48C H 0.697011 0.914990 0.744773 0.137 Uiso 1 1 calc R U . . .
C49 C 0.6154(6) 0.9776(9) 0.7452(6) 0.079(4) Uani 1 1 d . U . . .
H49A H 0.615965 0.915556 0.758034 0.118 Uiso 1 1 calc R U . . .
H49B H 0.587937 0.989066 0.727425 0.118 Uiso 1 1 calc R U . . .
H49C H 0.618559 1.019201 0.774666 0.118 Uiso 1 1 calc R U . . .
C50 C 0.6499(6) 1.0880(8) 0.6852(6) 0.079(4) Uani 1 1 d . U . . .
H50A H 0.652544 1.131073 0.713971 0.119 Uiso 1 1 calc R U . . .
H50B H 0.622065 1.096490 0.667633 0.119 Uiso 1 1 calc R U . . .
H50C H 0.673340 1.097715 0.660086 0.119 Uiso 1 1 calc R U . . .
C51 C 0.5740(5) 0.6168(16) 0.7004(8) 0.053(7) Uani 0.51(6) 1 d G U P D 1
C52 C 0.5451(8) 0.6830(15) 0.6847(16) 0.067(7) Uani 0.51(6) 1 d G U P D 1
H52 H 0.554448 0.743717 0.681726 0.080 Uiso 0.51(6) 1 calc R U P D 1
C53 C 0.5026(8) 0.6605(17) 0.6733(16) 0.084(8) Uani 0.51(6) 1 d G U P D 1
H53 H 0.482876 0.705710 0.662590 0.100 Uiso 0.51(6) 1 calc R U P D 1
C54 C 0.4890(5) 0.5717(18) 0.6777(9) 0.080(8) Uani 0.51(6) 1 d G U P D 1
H54 H 0.459959 0.556241 0.669914 0.095 Uiso 0.51(6) 1 calc R U P D 1
C55 C 0.5179(7) 0.5055(13) 0.6934(14) 0.073(7) Uani 0.51(6) 1 d G U P D 1
H55 H 0.508614 0.444778 0.696375 0.087 Uiso 0.51(6) 1 calc R U P D 1
C56 C 0.5604(6) 0.5280(13) 0.7048(14) 0.060(6) Uani 0.51(6) 1 d G U P D 1
H56 H 0.580186 0.482783 0.715511 0.072 Uiso 0.51(6) 1 calc R U P D 1
C57 C 0.6380(4) 0.6531(8) 0.7840(5) 0.054(2) Uani 1 1 d . . . . .
C58 C 0.6848(4) 0.6794(9) 0.7936(5) 0.063(3) Uani 1 1 d . . . . .
H58A H 0.690859 0.677958 0.831151 0.095 Uiso 1 1 calc R U . . .
H58B H 0.689917 0.740184 0.780113 0.095 Uiso 1 1 calc R U . . .
H58C H 0.703877 0.636830 0.775528 0.095 Uiso 1 1 calc R U . . .
C59 C 0.6071(5) 0.7214(11) 0.8085(6) 0.081(4) Uani 1 1 d . . . . .
H59A H 0.611282 0.722291 0.846518 0.122 Uiso 1 1 calc R U . . .
H59B H 0.577268 0.704261 0.800617 0.122 Uiso 1 1 calc R U . . .
H59C H 0.612973 0.781281 0.794227 0.122 Uiso 1 1 calc R U . . .
C60 C 0.6301(6) 0.5632(11) 0.8080(6) 0.083(4) Uani 1 1 d . . . . .
H60A H 0.651709 0.520374 0.795303 0.124 Uiso 1 1 calc R U . . .
H60B H 0.601186 0.542141 0.798411 0.124 Uiso 1 1 calc R U . . .
H60C H 0.632165 0.568053 0.846153 0.124 Uiso 1 1 calc R U . . .
C61 C 0.7672(3) 0.7200(6) 0.6765(3) 0.0381(18) Uani 1 1 d . . . . .
C62 C 0.7860(3) 0.6482(7) 0.7036(4) 0.048(2) Uani 1 1 d . . . . .
H62 H 0.780721 0.588399 0.692191 0.057 Uiso 1 1 calc R U . . .
C63 C 0.8124(4) 0.6625(8) 0.7471(4) 0.058(3) Uani 1 1 d . . . . .
H63 H 0.826241 0.613009 0.763591 0.069 Uiso 1 1 calc R U . . .
C64 C 0.8185(5) 0.7485(10) 0.7662(5) 0.074(4) Uani 1 1 d . . . . .
H64 H 0.835407 0.758290 0.796695 0.089 Uiso 1 1 calc R U . . .
C65 C 0.7999(5) 0.8188(8) 0.7408(5) 0.066(3) Uani 1 1 d . . . . .
H65 H 0.804648 0.878227 0.753291 0.080 Uiso 1 1 calc R U . . .
C66 C 0.7745(3) 0.8058(7) 0.6975(4) 0.048(2) Uani 1 1 d . . . . .
H66 H 0.761528 0.856468 0.681167 0.057 Uiso 1 1 calc R U . . .
C67 C 0.6655(8) 0.7998(14) 0.4808(9) 0.085(6) Uani 0.633(14) 1 d D U P A 1
H67A H 0.668428 0.843361 0.509812 0.102 Uiso 0.633(14) 1 calc R U P A 1
H67B H 0.646889 0.826666 0.453499 0.102 Uiso 0.633(14) 1 calc R U P A 1
C68 C 0.7095(8) 0.7775(16) 0.4583(9) 0.083(6) Uani 0.633(14) 1 d D U P A 1
H68A H 0.723044 0.832600 0.443933 0.099 Uiso 0.633(14) 1 calc R U P A 1
H68B H 0.728525 0.753456 0.486105 0.099 Uiso 0.633(14) 1 calc R U P A 1
C69 C 0.7463(7) 0.694(2) 0.3973(12) 0.104(7) Uani 0.633(14) 1 d D U P A 1
H69A H 0.765734 0.676716 0.426216 0.125 Uiso 0.633(14) 1 calc R U P A 1
H69B H 0.757921 0.750250 0.381501 0.125 Uiso 0.633(14) 1 calc R U P A 1
C70 C 0.7459(12) 0.6208(16) 0.3565(10) 0.109(7) Uani 0.633(14) 1 d D U P A 1
H70A H 0.727047 0.637343 0.326736 0.131 Uiso 0.633(14) 1 calc R U P A 1
H70B H 0.775358 0.609055 0.343244 0.131 Uiso 0.633(14) 1 calc R U P A 1
C71 C 0.7253(16) 0.4717(17) 0.3475(10) 0.128(8) Uani 0.633(14) 1 d D U P A 1
H71A H 0.752875 0.462150 0.328609 0.153 Uiso 0.633(14) 1 calc R U P A 1
H71B H 0.702464 0.484585 0.321495 0.153 Uiso 0.633(14) 1 calc R U P A 1
C72 C 0.7138(10) 0.389(2) 0.3791(13) 0.126(8) Uani 0.633(14) 1 d D U P A 1
H72A H 0.717384 0.333709 0.357893 0.151 Uiso 0.633(14) 1 calc R U P A 1
H72B H 0.732254 0.384329 0.410567 0.151 Uiso 0.633(14) 1 calc R U P A 1
C73 C 0.6523(11) 0.329(2) 0.4228(15) 0.127(7) Uani 0.633(14) 1 d D U P A 1
H73A H 0.669839 0.320243 0.454834 0.153 Uiso 0.633(14) 1 calc R U P A 1
H73B H 0.654141 0.272835 0.401953 0.153 Uiso 0.633(14) 1 calc R U P A 1
C74 C 0.6058(11) 0.3452(19) 0.4381(13) 0.127(7) Uani 0.633(14) 1 d D U P A 1
H74A H 0.587992 0.359683 0.407097 0.152 Uiso 0.633(14) 1 calc R U P A 1
H74B H 0.593404 0.292030 0.455912 0.152 Uiso 0.633(14) 1 calc R U P A 1
C75 C 0.5643(9) 0.4319(16) 0.4879(13) 0.122(6) Uani 0.633(14) 1 d D U P A 1
H75A H 0.553609 0.375378 0.503720 0.146 Uiso 0.633(14) 1 calc R U P A 1
H75B H 0.546737 0.444004 0.456308 0.146 Uiso 0.633(14) 1 calc R U P A 1
C76 C 0.5578(12) 0.5084(19) 0.5266(12) 0.123(6) Uani 0.633(14) 1 d D U P A 1
H76A H 0.527341 0.528266 0.525577 0.148 Uiso 0.633(14) 1 calc R U P A 1
H76B H 0.564027 0.486476 0.562391 0.148 Uiso 0.633(14) 1 calc R U P A 1
C77 C 0.5947(12) 0.6487(18) 0.5550(10) 0.105(6) Uani 0.633(14) 1 d D U P A 1
H77A H 0.616373 0.623132 0.579285 0.126 Uiso 0.633(14) 1 calc R U P A 1
H77B H 0.568040 0.660233 0.575243 0.126 Uiso 0.633(14) 1 calc R U P A 1
C78 C 0.6116(10) 0.7374(19) 0.5337(11) 0.094(6) Uani 0.633(14) 1 d D U P A 1
H78A H 0.588465 0.769143 0.514447 0.113 Uiso 0.633(14) 1 calc R U P A 1
H78B H 0.621344 0.776318 0.562810 0.113 Uiso 0.633(14) 1 calc R U P A 1
C79 C 0.6221(7) 0.5357(14) 0.2444(7) 0.103(4) Uani 1 1 d . U . . .
H79A H 0.646951 0.511114 0.224644 0.124 Uiso 1 1 calc R U . . .
H79B H 0.600742 0.558694 0.218865 0.124 Uiso 1 1 calc R U . . .
C80 C 0.6020(6) 0.4626(13) 0.2769(7) 0.094(4) Uani 1 1 d . U . . .
H80A H 0.594414 0.410325 0.254787 0.113 Uiso 1 1 calc R U . . .
H80B H 0.622329 0.442420 0.304393 0.113 Uiso 1 1 calc R U . . .
C81 C 0.5379(6) 0.4410(13) 0.3204(8) 0.100(4) Uani 1 1 d . U . . .
H81A H 0.553233 0.407556 0.348321 0.119 Uiso 1 1 calc R U . . .
H81B H 0.529337 0.397069 0.293249 0.119 Uiso 1 1 calc R U . . .
C82 C 0.4981(6) 0.4829(14) 0.3431(8) 0.098(4) Uani 1 1 d . U . . .
H82A H 0.481062 0.510761 0.314624 0.118 Uiso 1 1 calc R U . . .
H82B H 0.480174 0.435542 0.359405 0.118 Uiso 1 1 calc R U . . .
C83 C 0.4723(5) 0.5908(15) 0.3989(9) 0.110(5) Uani 1 1 d . U . . .
H83A H 0.454869 0.547897 0.419659 0.132 Uiso 1 1 calc R U . . .
H83B H 0.454241 0.611327 0.369222 0.132 Uiso 1 1 calc R U . . .
C84 C 0.4829(6) 0.6698(16) 0.4322(11) 0.127(6) Uani 1 1 d . U . . .
H84A H 0.455841 0.698259 0.444505 0.152 Uiso 1 1 calc R U . . .
H84B H 0.499248 0.649414 0.463278 0.152 Uiso 1 1 calc R U . . .
C85 C 0.5118(8) 0.8145(17) 0.4305(11) 0.131(6) Uani 1 1 d . U . . .
H85A H 0.526424 0.805140 0.464444 0.158 Uiso 1 1 calc R U . . .
H85B H 0.482961 0.840761 0.437317 0.158 Uiso 1 1 calc R U . . .
C86 C 0.5363(7) 0.8737(17) 0.3992(11) 0.132(6) Uani 1 1 d . U . . .
H86A H 0.519422 0.885556 0.367028 0.159 Uiso 1 1 calc R U . . .
H86B H 0.538453 0.931533 0.418238 0.159 Uiso 1 1 calc R U . . .
C87 C 0.5957(8) 0.9099(16) 0.3475(10) 0.124(6) Uani 1 1 d . U . . .
H87A H 0.575300 0.920764 0.318334 0.149 Uiso 1 1 calc R U . . .
H87B H 0.601572 0.968420 0.364534 0.149 Uiso 1 1 calc R U . . .
C88 C 0.6348(8) 0.8747(15) 0.3271(9) 0.117(5) Uani 1 1 d . U . . .
H88A H 0.646957 0.917528 0.301363 0.140 Uiso 1 1 calc R U . . .
H88B H 0.655986 0.867763 0.355809 0.140 Uiso 1 1 calc R U . . .
C89 C 0.6594(9) 0.7598(18) 0.2759(10) 0.137(5) Uani 1 1 d . U . . .
H89A H 0.683849 0.748486 0.299987 0.165 Uiso 1 1 calc R U . . .
H89B H 0.668764 0.807439 0.251337 0.165 Uiso 1 1 calc R U . . .
C90 C 0.6526(9) 0.6795(17) 0.2462(9) 0.131(5) Uani 1 1 d . U . . .
H90A H 0.680254 0.661059 0.230112 0.157 Uiso 1 1 calc R U . . .
H90B H 0.632056 0.692785 0.217520 0.157 Uiso 1 1 calc R U . . .
C107 C 0.5309(6) 0.1602(15) 0.6858(8) 0.095(7) Uani 0.60(2) 1 d G U P E 1
H107 H 0.548235 0.129147 0.661032 0.114 Uiso 0.60(2) 1 calc R U P E 1
C108 C 0.5496(5) 0.2220(17) 0.7196(9) 0.096(7) Uani 0.60(2) 1 d G U P E 1
H108 H 0.579785 0.233257 0.718019 0.115 Uiso 0.60(2) 1 calc R U P E 1
C109 C 0.5242(7) 0.2675(15) 0.7558(9) 0.118(9) Uani 0.60(2) 1 d G U P E 1
H109 H 0.537049 0.309738 0.778958 0.141 Uiso 0.60(2) 1 calc R U P E 1
C110 C 0.4801(7) 0.2511(19) 0.7582(9) 0.119(9) Uani 0.60(2) 1 d G U P E 1
H110 H 0.462764 0.282108 0.782910 0.142 Uiso 0.60(2) 1 calc R U P E 1
C111 C 0.4614(5) 0.189(2) 0.7243(10) 0.123(9) Uani 0.60(2) 1 d G U P E 1
H111 H 0.431213 0.177998 0.725924 0.148 Uiso 0.60(2) 1 calc R U P E 1
C112 C 0.4868(7) 0.1438(16) 0.6881(9) 0.103(8) Uani 0.60(2) 1 d G U P E 1
H112 H 0.473947 0.101517 0.664985 0.124 Uiso 0.60(2) 1 calc R U P E 1
C113 C 0.9295(10) 0.644(2) 0.7689(15) 0.159(8) Uani 1 1 d . U . F 1
H113 H 0.904777 0.655320 0.748051 0.191 Uiso 1 1 calc R U . F 1
C114 C 0.9352(11) 0.682(2) 0.8185(17) 0.178(9) Uani 1 1 d . U . F 1
H114 H 0.911619 0.714000 0.833204 0.214 Uiso 1 1 calc R U . F 1
C115 C 0.9715(11) 0.676(2) 0.8464(17) 0.183(9) Uani 1 1 d . U . F 1
H115 H 0.975011 0.709213 0.877827 0.220 Uiso 1 1 calc R U . F 1
C116 C 1.0026(10) 0.623(2) 0.8288(17) 0.169(8) Uani 1 1 d . U . F 1
H116 H 1.028377 0.616230 0.848544 0.203 Uiso 1 1 calc R U . F 1
C117 C 0.9983(9) 0.578(2) 0.7837(15) 0.166(8) Uani 1 1 d . U . F 1
H117 H 1.020259 0.537526 0.772538 0.199 Uiso 1 1 calc R U . F 1
C118 C 0.9612(10) 0.590(2) 0.7530(14) 0.162(8) Uani 1 1 d . U . F 1
H118 H 0.958668 0.559553 0.720479 0.194 Uiso 1 1 calc R U . F 1
C11A C 0.8104(12) 0.412(2) 0.5084(9) 0.083(10) Uani 0.40(3) 1 d G U P C 2
C12A C 0.7798(11) 0.344(2) 0.5069(10) 0.087(10) Uani 0.40(3) 1 d G U P C 2
H12A H 0.760989 0.334774 0.535833 0.104 Uiso 0.40(3) 1 calc R U P C 2
C13A C 0.7766(12) 0.2888(19) 0.4632(12) 0.104(11) Uani 0.40(3) 1 d G U P C 2
H13A H 0.755694 0.242112 0.462166 0.125 Uiso 0.40(3) 1 calc R U P C 2
C14A C 0.8041(13) 0.302(2) 0.4209(11) 0.121(12) Uani 0.40(3) 1 d G U P C 2
H14A H 0.801915 0.264488 0.391000 0.145 Uiso 0.40(3) 1 calc R U P C 2
C15A C 0.8347(12) 0.370(3) 0.4224(10) 0.125(13) Uani 0.40(3) 1 d G U P C 2
H15A H 0.853432 0.379526 0.393501 0.150 Uiso 0.40(3) 1 calc R U P C 2
C16A C 0.8378(11) 0.425(2) 0.4662(11) 0.107(11) Uani 0.40(3) 1 d G U P C 2
H16A H 0.858729 0.472189 0.467169 0.129 Uiso 0.40(3) 1 calc R U P C 2
O1A O 0.6618(12) 0.729(2) 0.4817(14) 0.089(8) Uani 0.367(14) 1 d D U P A 2
O2A O 0.7175(10) 0.651(2) 0.4106(16) 0.101(9) Uani 0.367(14) 1 d D U P A 2
C71A C 0.6985(18) 0.398(3) 0.3740(18) 0.100(10) Uani 0.367(14) 1 d D U P A 2
H71C H 0.723016 0.362278 0.360176 0.120 Uiso 0.367(14) 1 calc R U P A 2
H71D H 0.681363 0.421588 0.344425 0.120 Uiso 0.367(14) 1 calc R U P A 2
O4A O 0.6328(10) 0.393(2) 0.4226(11) 0.098(8) Uani 0.367(14) 1 d D U P A 2
C75A C 0.5765(18) 0.499(3) 0.5483(13) 0.096(9) Uani 0.367(14) 1 d D U P A 2
H75C H 0.605697 0.495274 0.563871 0.115 Uiso 0.367(14) 1 calc R U P A 2
H75D H 0.557232 0.459273 0.568812 0.115 Uiso 0.367(14) 1 calc R U P A 2
O6A O 0.5827(10) 0.651(2) 0.5162(10) 0.083(7) Uani 0.367(14) 1 d D U P A 2
C67A C 0.6911(13) 0.787(3) 0.4553(19) 0.088(9) Uani 0.367(14) 1 d D U P A 2
H67C H 0.700709 0.836078 0.479053 0.106 Uiso 0.367(14) 1 calc R U P A 2
H67D H 0.677117 0.814774 0.424437 0.106 Uiso 0.367(14) 1 calc R U P A 2
C68A C 0.7293(13) 0.730(3) 0.439(2) 0.096(9) Uani 0.367(14) 1 d D U P A 2
H68C H 0.748625 0.766924 0.416543 0.115 Uiso 0.367(14) 1 calc R U P A 2
H68D H 0.745722 0.712324 0.470258 0.115 Uiso 0.367(14) 1 calc R U P A 2
C77A C 0.6039(17) 0.719(3) 0.5462(16) 0.088(9) Uani 0.367(14) 1 d D U P A 2
H77C H 0.622861 0.690759 0.572579 0.106 Uiso 0.367(14) 1 calc R U P A 2
H77D H 0.582155 0.756025 0.564879 0.106 Uiso 0.367(14) 1 calc R U P A 2
C78A C 0.6307(14) 0.779(3) 0.5107(16) 0.095(9) Uani 0.367(14) 1 d D U P A 2
H78C H 0.611347 0.811399 0.486125 0.114 Uiso 0.367(14) 1 calc R U P A 2
H78D H 0.645791 0.825172 0.532122 0.114 Uiso 0.367(14) 1 calc R U P A 2
O3A O 0.7130(12) 0.468(2) 0.4075(14) 0.107(9) Uani 0.367(14) 1 d D U P A 2
O5A O 0.5784(13) 0.467(3) 0.4963(13) 0.106(9) Uani 0.367(14) 1 d D U P A 2
C69A C 0.7565(11) 0.600(3) 0.408(3) 0.113(10) Uani 0.367(14) 1 d D U P A 2
H69C H 0.767410 0.586313 0.443089 0.136 Uiso 0.367(14) 1 calc R U P A 2
H69D H 0.778940 0.634163 0.388540 0.136 Uiso 0.367(14) 1 calc R U P A 2
C70A C 0.7465(17) 0.513(3) 0.379(3) 0.119(11) Uani 0.367(14) 1 d D U P A 2
H70C H 0.736645 0.525962 0.342658 0.143 Uiso 0.367(14) 1 calc R U P A 2
H70D H 0.772493 0.474346 0.376799 0.143 Uiso 0.367(14) 1 calc R U P A 2
C74A C 0.6031(19) 0.389(3) 0.5082(14) 0.127(11) Uani 0.367(14) 1 d D U P A 2
H74C H 0.588199 0.350972 0.534643 0.153 Uiso 0.367(14) 1 calc R U P A 2
H74D H 0.631984 0.405031 0.521607 0.153 Uiso 0.367(14) 1 calc R U P A 2
C72A C 0.6707(12) 0.342(3) 0.4105(19) 0.096(9) Uani 0.367(14) 1 d D U P A 2
H72C H 0.662704 0.284350 0.393523 0.115 Uiso 0.367(14) 1 calc R U P A 2
H72D H 0.686867 0.327926 0.442967 0.115 Uiso 0.367(14) 1 calc R U P A 2
C73A C 0.6065(15) 0.340(3) 0.4564(16) 0.115(11) Uani 0.367(14) 1 d D U P A 2
H73C H 0.619564 0.279473 0.461589 0.138 Uiso 0.367(14) 1 calc R U P A 2
H73D H 0.577429 0.331480 0.440924 0.138 Uiso 0.367(14) 1 calc R U P A 2
C76A C 0.5604(15) 0.595(3) 0.5525(16) 0.099(9) Uani 0.367(14) 1 d D U P A 2
H76C H 0.529002 0.596862 0.545147 0.119 Uiso 0.367(14) 1 calc R U P A 2
H76D H 0.565054 0.617515 0.588477 0.119 Uiso 0.367(14) 1 calc R U P A 2
C1A C 0.6596(5) 0.3642(10) 0.6187(7) 0.041(6) Uani 0.45(4) 1 d G U P B 2
C2A C 0.6159(5) 0.3825(16) 0.6245(8) 0.056(7) Uani 0.45(4) 1 d G U P B 2
H2A H 0.606861 0.434331 0.643230 0.068 Uiso 0.45(4) 1 calc R U P B 2
C3A C 0.5854(5) 0.325(2) 0.6028(9) 0.070(8) Uani 0.45(4) 1 d G U P B 2
H3A H 0.555513 0.337503 0.606702 0.084 Uiso 0.45(4) 1 calc R U P B 2
C4A C 0.5986(7) 0.2492(15) 0.5753(10) 0.072(8) Uani 0.45(4) 1 d G U P B 2
H4A H 0.577798 0.209850 0.560476 0.087 Uiso 0.45(4) 1 calc R U P B 2
C5A C 0.6424(8) 0.2308(11) 0.5695(12) 0.073(8) Uani 0.45(4) 1 d G U P B 2
H5A H 0.651432 0.179025 0.550779 0.087 Uiso 0.45(4) 1 calc R U P B 2
C6A C 0.6729(5) 0.2884(12) 0.5912(10) 0.053(7) Uani 0.45(4) 1 d G U P B 2
H6A H 0.702781 0.275853 0.587308 0.063 Uiso 0.45(4) 1 calc R U P B 2
C51A C 0.5740(5) 0.6286(14) 0.7000(7) 0.045(6) Uani 0.49(6) 1 d G U P D 2
C52A C 0.5411(7) 0.6903(10) 0.7088(13) 0.054(6) Uani 0.49(6) 1 d G U P D 2
H52A H 0.547707 0.748341 0.722081 0.065 Uiso 0.49(6) 1 calc R U P D 2
C53A C 0.4986(6) 0.6670(13) 0.6982(14) 0.064(7) Uani 0.49(6) 1 d G U P D 2
H53A H 0.476055 0.709138 0.704244 0.077 Uiso 0.49(6) 1 calc R U P D 2
C54A C 0.4889(5) 0.5820(17) 0.6788(8) 0.069(8) Uani 0.49(6) 1 d G U P D 2
H54A H 0.459816 0.566074 0.671537 0.083 Uiso 0.49(6) 1 calc R U P D 2
C55A C 0.5218(7) 0.5203(18) 0.6699(14) 0.067(8) Uani 0.49(6) 1 d G U P D 2
H55A H 0.515229 0.462211 0.656666 0.081 Uiso 0.49(6) 1 calc R U P D 2
C56A C 0.5644(6) 0.5436(17) 0.6805(14) 0.056(7) Uani 0.49(6) 1 d G U P D 2
H56A H 0.586882 0.501413 0.674502 0.068 Uiso 0.49(6) 1 calc R U P D 2
C119 C 0.5117(14) 0.143(2) 0.6983(17) 0.119(13) Uani 0.40(2) 1 d G U P E 2
H119 H 0.522937 0.088207 0.684678 0.143 Uiso 0.40(2) 1 calc R U P E 2
C120 C 0.5254(14) 0.174(3) 0.7468(16) 0.134(13) Uani 0.40(2) 1 d G U P E 2
H120 H 0.545899 0.140394 0.766375 0.160 Uiso 0.40(2) 1 calc R U P E 2
C121 C 0.5090(14) 0.254(3) 0.7668(14) 0.121(13) Uani 0.40(2) 1 d G U P E 2
H121 H 0.518274 0.275046 0.799930 0.145 Uiso 0.40(2) 1 calc R U P E 2
C122 C 0.4789(12) 0.303(2) 0.7382(17) 0.126(12) Uani 0.40(2) 1 d G U P E 2
H122 H 0.467686 0.357513 0.751790 0.151 Uiso 0.40(2) 1 calc R U P E 2
C123 C 0.4653(11) 0.272(3) 0.6896(17) 0.122(12) Uani 0.40(2) 1 d G U P E 2
H123 H 0.444723 0.305327 0.670094 0.147 Uiso 0.40(2) 1 calc R U P E 2
C124 C 0.4817(12) 0.192(3) 0.6697(14) 0.121(12) Uani 0.40(2) 1 d G U P E 2
H124 H 0.472348 0.170675 0.636537 0.146 Uiso 0.40(2) 1 calc R U P E 2
C101 C 0.9519(9) 0.213(2) 0.4636(11) 0.151(8) Uani 0.66(3) 1 d G U P G 1
H101 H 0.946597 0.219736 0.427280 0.181 Uiso 0.66(3) 1 calc R U P G 1
C102 C 0.9737(8) 0.2791(15) 0.4911(13) 0.141(8) Uani 0.66(3) 1 d G U P G 1
H102 H 0.983370 0.331752 0.473618 0.170 Uiso 0.66(3) 1 calc R U P G 1
C103 C 0.9815(7) 0.2686(14) 0.5443(13) 0.131(8) Uani 0.66(3) 1 d G U P G 1
H103 H 0.996405 0.314107 0.563133 0.157 Uiso 0.66(3) 1 calc R U P G 1
C104 C 0.9674(7) 0.1916(18) 0.5700(11) 0.136(8) Uani 0.66(3) 1 d G U P G 1
H104 H 0.972667 0.184446 0.606309 0.163 Uiso 0.66(3) 1 calc R U P G 1
C105 C 0.9455(8) 0.1251(14) 0.5424(14) 0.141(8) Uani 0.66(3) 1 d G U P G 1
H105 H 0.935893 0.072430 0.559972 0.169 Uiso 0.66(3) 1 calc R U P G 1
C106 C 0.9378(8) 0.1356(19) 0.4893(14) 0.150(7) Uani 0.66(3) 1 d G U P G 1
H106 H 0.922857 0.090074 0.470458 0.180 Uiso 0.66(3) 1 calc R U P G 1
C125 C 0.966(2) 0.294(3) 0.491(3) 0.158(14) Uani 0.34(3) 1 d G U P G 2
H125 H 0.977717 0.352541 0.484650 0.190 Uiso 0.34(3) 1 calc R U P G 2
C126 C 0.933(2) 0.262(4) 0.460(2) 0.155(13) Uani 0.34(3) 1 d G U P G 2
H126 H 0.920759 0.298708 0.433363 0.186 Uiso 0.34(3) 1 calc R U P G 2
C127 C 0.9159(17) 0.177(4) 0.469(2) 0.156(12) Uani 0.34(3) 1 d G U P G 2
H127 H 0.892812 0.154747 0.448333 0.187 Uiso 0.34(3) 1 calc R U P G 2
C128 C 0.9332(19) 0.123(3) 0.509(3) 0.150(7) Uani 0.34(3) 1 d G U P G 2
H128 H 0.921823 0.064619 0.514590 0.180 Uiso 0.34(3) 1 calc R U P G 2
C129 C 0.9670(19) 0.155(4) 0.539(3) 0.161(12) Uani 0.34(3) 1 d G U P G 2
H129 H 0.978781 0.118451 0.565878 0.193 Uiso 0.34(3) 1 calc R U P G 2
C130 C 0.9836(17) 0.241(5) 0.530(3) 0.155(14) Uani 0.34(3) 1 d G U P G 2
H130 H 1.006729 0.262411 0.550908 0.186 Uiso 0.34(3) 1 calc R U P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
P6 Pd1 P1 127.85(9) . . ?
P6 Pd1 P7 112.03(8) . . ?
P1 Pd1 P7 119.74(8) . . ?
P6 Pd1 Pd2 174.99(7) . . ?
P1 Pd1 Pd2 53.46(6) . . ?
P7 Pd1 Pd2 66.30(5) . . ?
P6 Pd1 Pd6 53.77(6) . . ?
P1 Pd1 Pd6 177.03(7) . . ?
P7 Pd1 Pd6 59.08(5) . . ?
Pd2 Pd1 Pd6 125.19(3) . . ?
P6 Pd1 Cs1 130.71(7) . . ?
P1 Pd1 Cs1 75.47(7) . . ?
P7 Pd1 Cs1 70.59(5) . . ?
Pd2 Pd1 Cs1 53.77(3) . . ?
Pd6 Pd1 Cs1 101.59(3) . . ?
P2 Pd2 P1 139.78(9) . . ?
P2 Pd2 Pd1 165.36(7) . . ?
P1 Pd2 Pd1 54.25(6) . . ?
P2 Pd2 Pd3 54.34(6) . . ?
P1 Pd2 Pd3 165.43(6) . . ?
Pd1 Pd2 Pd3 111.38(3) . . ?
P2 Pd2 P7 109.99(8) . . ?
P1 Pd2 P7 109.94(7) . . ?
Pd1 Pd2 P7 55.70(4) . . ?
Pd3 Pd2 P7 55.69(4) . . ?
P2 Pd2 Cs1 95.70(8) . . ?
P1 Pd2 Cs1 94.67(7) . . ?
Pd1 Pd2 Cs1 85.60(4) . . ?
Pd3 Pd2 Cs1 85.85(4) . . ?
P7 Pd2 Cs1 81.44(5) . . ?
P3 Pd3 P2 128.63(9) . . ?
P3 Pd3 P7 111.88(8) . . ?
P2 Pd3 P7 119.38(8) . . ?
P3 Pd3 Pd2 177.87(8) . . ?
P2 Pd3 Pd2 53.12(6) . . ?
P7 Pd3 Pd2 66.30(5) . . ?
P3 Pd3 Pd4 53.73(7) . . ?
P2 Pd3 Pd4 172.45(7) . . ?
P7 Pd3 Pd4 59.42(5) . . ?
Pd2 Pd3 Pd4 124.73(3) . . ?
P3 Pd3 Cs1 127.24(7) . . ?
P2 Pd3 Cs1 75.90(7) . . ?
P7 Pd3 Cs1 70.42(5) . . ?
Pd2 Pd3 Cs1 53.61(3) . . ?
Pd4 Pd3 Cs1 97.06(3) . . ?
P3 Pd4 P4 131.70(9) . . ?
P3 Pd4 P7 111.46(8) . . ?
P4 Pd4 P7 116.35(8) . . ?
P3 Pd4 Pd5 171.46(7) . . ?
P4 Pd4 Pd5 54.09(7) . . ?
P7 Pd4 Pd5 62.27(5) . . ?
P3 Pd4 Pd3 53.86(6) . . ?
P4 Pd4 Pd3 173.48(7) . . ?
P7 Pd4 Pd3 58.86(5) . . ?
Pd5 Pd4 Pd3 120.88(3) . . ?
P5 Pd5 P4 136.45(9) . . ?
P5 Pd5 Pd4 167.83(7) . . ?
P4 Pd5 Pd4 53.97(6) . . ?
P5 Pd5 Pd6 53.81(6) . . ?
P4 Pd5 Pd6 169.16(7) . . ?
Pd4 Pd5 Pd6 115.40(3) . . ?
P5 Pd5 P7 111.13(8) . . ?
P4 Pd5 P7 111.93(8) . . ?
Pd4 Pd5 P7 57.96(5) . . ?
Pd6 Pd5 P7 57.47(5) . . ?
P6 Pd6 P5 131.70(9) . . ?
P6 Pd6 P7 112.32(8) . . ?
P5 Pd6 P7 115.93(8) . . ?
P6 Pd6 Pd1 54.03(6) . . ?
P5 Pd6 Pd1 171.71(7) . . ?
P7 Pd6 Pd1 59.12(5) . . ?
P6 Pd6 Pd5 174.35(7) . . ?
P5 Pd6 Pd5 53.75(6) . . ?
P7 Pd6 Pd5 62.34(5) . . ?
Pd1 Pd6 Pd5 120.37(3) . . ?
O3A Cs1 O1A 103.8(10) . . ?
O3A Cs1 O2A 54.9(10) . . ?
O1A Cs1 O2A 53.5(8) . . ?
O1 Cs1 O5 97.8(6) . . ?
O3A Cs1 Pd2 122.9(8) . . ?
O1 Cs1 Pd2 112.3(4) . . ?
O1A Cs1 Pd2 114.7(7) . . ?
O2A Cs1 Pd2 122.5(6) . . ?
O5 Cs1 Pd2 127.2(3) . . ?
O1 Cs1 O6 52.3(5) . . ?
O5 Cs1 O6 50.5(6) . . ?
Pd2 Cs1 O6 120.6(3) . . ?
O1 Cs1 O3 94.7(6) . . ?
O5 Cs1 O3 94.2(6) . . ?
Pd2 Cs1 O3 123.6(5) . . ?
O6 Cs1 O3 115.2(6) . . ?
O3A Cs1 C69A 43.9(10) . . ?
O1A Cs1 C69A 76.4(9) . . ?
O2A Cs1 C69A 25.0(5) . . ?
Pd2 Cs1 C69A 106.5(8) . . ?
O3A Cs1 C74A 89.9(10) . . ?
O1A Cs1 C74A 112.7(10) . . ?
O2A Cs1 C74A 126.3(8) . . ?
Pd2 Cs1 C74A 110.4(7) . . ?
C69A Cs1 C74A 132.3(9) . . ?
O3A Cs1 O4A 50.9(9) . . ?
O1A Cs1 O4A 108.6(8) . . ?
O2A Cs1 O4A 90.6(7) . . ?
Pd2 Cs1 O4A 135.7(5) . . ?
C69A Cs1 O4A 92.1(9) . . ?
C74A Cs1 O4A 40.2(5) . . ?
O1 Cs1 O2 49.4(5) . . ?
O5 Cs1 O2 110.6(4) . . ?
Pd2 Cs1 O2 122.0(2) . . ?
O6 Cs1 O2 91.1(5) . . ?
O3 Cs1 O2 47.6(5) . . ?
O7 Cs2 O11 101.9(4) . . ?
O7 Cs2 O12 52.9(4) . . ?
O11 Cs2 O12 51.0(4) . . ?
O7 Cs2 O9 98.9(3) . . ?
O11 Cs2 O9 100.8(3) . . ?
O12 Cs2 O9 117.6(4) . . ?
O7 Cs2 O1A 123.0(6) . . ?
O11 Cs2 O1A 77.7(8) . . ?
O12 Cs2 O1A 94.4(7) . . ?
O9 Cs2 O1A 137.8(6) . . ?
O7 Cs2 O10 118.7(5) . . ?
O11 Cs2 O10 51.1(4) . . ?
O12 Cs2 O10 90.9(4) . . ?
O9 Cs2 O10 51.8(4) . . ?
O1A Cs2 O10 105.0(7) . . ?
O7 Cs2 O6A 168.4(7) . . ?
O11 Cs2 O6A 87.1(6) . . ?
O12 Cs2 O6A 133.2(6) . . ?
O9 Cs2 O6A 86.3(6) . . ?
O1A Cs2 O6A 51.5(8) . . ?
O10 Cs2 O6A 72.6(6) . . ?
O7 Cs2 O8 50.9(3) . . ?
O11 Cs2 O8 119.5(4) . . ?
O12 Cs2 O8 92.7(4) . . ?
O9 Cs2 O8 50.0(3) . . ?
O1A Cs2 O8 161.6(7) . . ?
O10 Cs2 O8 91.8(4) . . ?
O6A Cs2 O8 130.2(6) . . ?
O7 Cs2 O1 134.1(4) . . ?
O11 Cs2 O1 78.9(4) . . ?
O12 Cs2 O1 103.5(4) . . ?
O9 Cs2 O1 126.4(4) . . ?
O10 Cs2 O1 97.7(5) . . ?
O8 Cs2 O1 161.0(4) . . ?
O7 Cs2 O6 153.5(5) . . ?
O11 Cs2 O6 104.3(5) . . ?
O12 Cs2 O6 149.9(4) . . ?
O9 Cs2 O6 80.2(4) . . ?
O10 Cs2 O6 81.8(6) . . ?
O8 Cs2 O6 116.6(4) . . ?
O1 Cs2 O6 49.4(4) . . ?
O7 Cs2 O2 86.3(4) . . ?
O11 Cs2 O2 86.7(4) . . ?
O12 Cs2 O2 72.5(4) . . ?
O9 Cs2 O2 169.7(4) . . ?
O10 Cs2 O2 132.9(4) . . ?
O8 Cs2 O2 131.7(4) . . ?
O1 Cs2 O2 47.9(4) . . ?
O6 Cs2 O2 91.2(5) . . ?
O7 Cs2 O2A 79.1(7) . . ?
O11 Cs2 O2A 102.4(6) . . ?
O12 Cs2 O2A 80.0(7) . . ?
O9 Cs2 O2A 156.6(6) . . ?
O1A Cs2 O2A 46.9(8) . . ?
O10 Cs2 O2A 148.8(5) . . ?
O6A Cs2 O2A 92.0(8) . . ?
O8 Cs2 O2A 118.3(5) . . ?
C1 P1 C7 100.3(7) . . ?
C7 P1 C1A 104.5(7) . . ?
C1 P1 Pd2 119.5(8) . . ?
C7 P1 Pd2 121.3(4) . . ?
C1A P1 Pd2 118.3(6) . . ?
C1 P1 Pd1 122.4(6) . . ?
C7 P1 Pd1 121.4(3) . . ?
C1A P1 Pd1 117.4(5) . . ?
Pd2 P1 Pd1 72.29(7) . . ?
C1 P1 Cs1 75.2(7) . . ?
C7 P1 Cs1 164.3(3) . . ?
C1A P1 Cs1 71.8(6) . . ?
Pd2 P1 Cs1 52.59(6) . . ?
Pd1 P1 Cs1 72.48(6) . . ?
C11 P2 C17 104.7(7) . . ?
C11A P2 C17 98.3(12) . . ?
C11 P2 Pd2 120.9(6) . . ?
C11A P2 Pd2 119.4(11) . . ?
C17 P2 Pd2 122.0(4) . . ?
C11 P2 Pd3 114.6(5) . . ?
C11A P2 Pd3 125.8(10) . . ?
C17 P2 Pd3 120.1(4) . . ?
Pd2 P2 Pd3 72.54(7) . . ?
C11 P2 Cs1 73.7(6) . . ?
C11A P2 Cs1 77.5(12) . . ?
C17 P2 Cs1 165.8(3) . . ?
Pd2 P2 Cs1 52.04(6) . . ?
Pd3 P2 Cs1 72.20(6) . . ?
C21 P3 C27 103.3(5) . . ?
C21 P3 Pd4 122.0(4) . . ?
C27 P3 Pd4 117.4(4) . . ?
C21 P3 Pd3 122.0(4) . . ?
C27 P3 Pd3 118.6(4) . . ?
Pd4 P3 Pd3 72.41(7) . . ?
C31 P4 C37 99.9(5) . . ?
C31 P4 Pd4 121.3(4) . . ?
C37 P4 Pd4 122.0(4) . . ?
C31 P4 Pd5 118.9(4) . . ?
C37 P4 Pd5 123.4(4) . . ?
Pd4 P4 Pd5 71.93(7) . . ?
C41 P5 C47 103.1(5) . . ?
C41 P5 Pd5 119.8(3) . . ?
C47 P5 Pd5 121.9(4) . . ?
C41 P5 Pd6 117.1(3) . . ?
C47 P5 Pd6 121.7(4) . . ?
Pd5 P5 Pd6 72.44(7) . . ?
C51A P6 C57 104.0(7) . . ?
C51 P6 C57 103.3(7) . . ?
C51A P6 Pd6 120.5(6) . . ?
C51 P6 Pd6 124.5(6) . . ?
C57 P6 Pd6 119.3(4) . . ?
C51A P6 Pd1 121.3(6) . . ?
C51 P6 Pd1 118.1(7) . . ?
C57 P6 Pd1 118.1(4) . . ?
Pd6 P6 Pd1 72.20(7) . . ?
C61 P7 Pd6 92.4(3) . . ?
C61 P7 Pd3 90.7(3) . . ?
Pd6 P7 Pd3 176.25(9) . . ?
C61 P7 Pd1 93.9(3) . . ?
Pd6 P7 Pd1 61.81(5) . . ?
Pd3 P7 Pd1 115.99(8) . . ?
C61 P7 Pd4 94.7(3) . . ?
Pd6 P7 Pd4 119.94(8) . . ?
Pd3 P7 Pd4 61.71(5) . . ?
Pd1 P7 Pd4 171.09(9) . . ?
C61 P7 Pd5 98.8(3) . . ?
Pd6 P7 Pd5 60.19(5) . . ?
Pd3 P7 Pd5 121.23(8) . . ?
Pd1 P7 Pd5 120.90(8) . . ?
Pd4 P7 Pd5 59.77(5) . . ?
C61 P7 Pd2 95.5(3) . . ?
Pd6 P7 Pd2 119.64(8) . . ?
Pd3 P7 Pd2 58.01(5) . . ?
Pd1 P7 Pd2 58.00(5) . . ?
Pd4 P7 Pd2 118.83(8) . . ?
Pd5 P7 Pd2 165.77(8) . . ?
C61 P7 Cs1 149.3(3) . . ?
Pd6 P7 Cs1 103.91(6) . . ?
Pd3 P7 Cs1 72.36(5) . . ?
Pd1 P7 Cs1 72.14(5) . . ?
Pd4 P7 Cs1 99.20(6) . . ?
Pd5 P7 Cs1 111.94(6) . . ?
Pd2 P7 Cs1 53.83(4) . . ?
C67 O1 C78 109.9(19) . . ?
C67 O1 Cs1 127.6(15) . . ?
C78 O1 Cs1 118.8(15) . . ?
C67 O1 Cs2 100.5(13) . . ?
C78 O1 Cs2 105.3(17) . . ?
Cs1 O1 Cs2 84.9(4) . . ?
C69 O2 C68 106.8(17) . . ?
C69 O2 Cs2 135.3(13) . . ?
C68 O2 Cs2 117.8(13) . . ?
C69 O2 Cs1 102.8(18) . . ?
C68 O2 Cs1 93.7(14) . . ?
Cs2 O2 Cs1 77.0(3) . . ?
C70 O3 C71 109(2) . . ?
C70 O3 Cs1 127.6(14) . . ?
C71 O3 Cs1 122.4(16) . . ?
C72 O4 C73 113.3(19) . . ?
C72 O4 Cs1 96.6(19) . . ?
C73 O4 Cs1 94(2) . . ?
C74 O5 C75 103(2) . . ?
C74 O5 Cs1 129(2) . . ?
C75 O5 Cs1 128.2(17) . . ?
C77 O6 C76 120(2) . . ?
C77 O6 Cs1 90.4(18) . . ?
C76 O6 Cs1 115(2) . . ?
C77 O6 Cs2 118.6(15) . . ?
C76 O6 Cs2 119.0(15) . . ?
Cs1 O6 Cs2 80.2(5) . . ?
C79 O7 C90 111.2(16) . . ?
C79 O7 Cs2 124.6(10) . . ?
C90 O7 Cs2 119.6(12) . . ?
C81 O8 C80 115.0(15) . . ?
C81 O8 Cs2 111.1(11) . . ?
C80 O8 Cs2 104.2(10) . . ?
C82 O9 C83 113.9(15) . . ?
C82 O9 Cs2 123.6(10) . . ?
C83 O9 Cs2 118.9(11) . . ?
C85 O10 C84 113.6(18) . . ?
C85 O10 Cs2 109.5(13) . . ?
C84 O10 Cs2 105.4(12) . . ?
C86 O11 C87 115(2) . . ?
C86 O11 Cs2 118.0(14) . . ?
C87 O11 Cs2 121.0(13) . . ?
C89 O12 C88 117.0(18) . . ?
C89 O12 Cs2 107.9(16) . . ?
C88 O12 Cs2 110.0(12) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 122.8(12) . . ?
C6 C1 P1 117.2(12) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 Cs1 110.9(9) . . ?
C1 C6 Cs1 88.9(10) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
Cs1 C6 H6 70.3 . . ?
C8 C7 C9 111.8(11) . . ?
C8 C7 C10 109.1(10) . . ?
C9 C7 C10 106.7(10) . . ?
C8 C7 P1 108.3(7) . . ?
C9 C7 P1 111.1(9) . . ?
C10 C7 P1 109.8(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P2 121.3(8) . . ?
C16 C11 P2 118.5(8) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C20 C17 C18 110.2(11) . . ?
C20 C17 C19 110.5(12) . . ?
C18 C17 C19 110.0(10) . . ?
C20 C17 P2 106.4(7) . . ?
C18 C17 P2 110.3(8) . . ?
C19 C17 P2 109.4(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.4(12) . . ?
C22 C21 P3 121.1(10) . . ?
C26 C21 P3 120.5(10) . . ?
C21 C22 C23 121.3(14) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 121.8(15) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 117.3(15) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C26 C25 C24 121.5(19) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C21 C26 C25 119.6(16) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C30 109.1(12) . . ?
C28 C27 C29 110.7(10) . . ?
C30 C27 C29 108.8(12) . . ?
C28 C27 P3 112.3(10) . . ?
C30 C27 P3 106.2(7) . . ?
C29 C27 P3 109.6(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.1(13) . . ?
C36 C31 P4 120.1(10) . . ?
C32 C31 P4 121.8(11) . . ?
C31 C32 C33 119.1(18) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 120(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.7(17) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 121.3(19) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 121.6(16) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C39 C37 C38 110.9(10) . . ?
C39 C37 C40 108.4(12) . . ?
C38 C37 C40 109.4(12) . . ?
C39 C37 P4 110.5(8) . . ?
C38 C37 P4 110.9(9) . . ?
C40 C37 P4 106.6(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 116.4(11) . . ?
C42 C41 P5 123.2(10) . . ?
C46 C41 P5 120.4(8) . . ?
C41 C42 C43 120.8(15) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 123.2(15) . . ?
C44 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C43 C44 C45 116.6(13) . . ?
C43 C44 H44 121.7 . . ?
C45 C44 H44 121.7 . . ?
C44 C45 C46 120.3(15) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 122.6(12) . . ?
C41 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C48 C47 C49 109.1(13) . . ?
C48 C47 C50 110.2(13) . . ?
C49 C47 C50 108.6(11) . . ?
C48 C47 P5 108.2(8) . . ?
C49 C47 P5 111.1(9) . . ?
C50 C47 P5 109.5(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P6 116.3(12) . . ?
C56 C51 P6 123.5(12) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C60 C57 C58 108.7(11) . . ?
C60 C57 C59 108.8(11) . . ?
C58 C57 C59 111.2(11) . . ?
C60 C57 P6 113.3(9) . . ?
C58 C57 P6 104.9(8) . . ?
C59 C57 P6 109.9(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 115.9(9) . . ?
C62 C61 P7 122.1(7) . . ?
C66 C61 P7 122.0(7) . . ?
C63 C62 C61 121.5(9) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C63 C62 120.2(11) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 119.0(10) . . ?
C65 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C64 C65 C66 121.4(11) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 122.0(10) . . ?
C65 C66 H66 119.0 . . ?
C61 C66 H66 119.0 . . ?
O1 C67 C68 108(2) . . ?
O1 C67 Cs2 58.2(11) . . ?
C68 C67 Cs2 95.5(12) . . ?
O1 C67 H67A 110.2 . . ?
C68 C67 H67A 110.2 . . ?
Cs2 C67 H67A 154.2 . . ?
O1 C67 H67B 110.2 . . ?
C68 C67 H67B 110.2 . . ?
Cs2 C67 H67B 61.6 . . ?
H67A C67 H67B 108.5 . . ?
O2 C68 C67 108.7(18) . . ?
O2 C68 Cs1 64.5(12) . . ?
C67 C68 Cs1 86.5(14) . . ?
O2 C68 H68A 109.9 . . ?
C67 C68 H68A 109.9 . . ?
Cs1 C68 H68A 163.5 . . ?
O2 C68 H68B 109.9 . . ?
C67 C68 H68B 109.9 . . ?
Cs1 C68 H68B 62.3 . . ?
H68A C68 H68B 108.3 . . ?
O2 C69 C70 112(2) . . ?
O2 C69 H69A 109.2 . . ?
C70 C69 H69A 109.2 . . ?
O2 C69 H69B 109.2 . . ?
C70 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
O3 C70 C69 104(2) . . ?
O3 C70 H70A 110.9 . . ?
C69 C70 H70A 110.9 . . ?
O3 C70 H70B 110.9 . . ?
C69 C70 H70B 110.9 . . ?
H70A C70 H70B 108.9 . . ?
O3 C71 C72 107(2) . . ?
O3 C71 H71A 110.3 . . ?
C72 C71 H71A 110.3 . . ?
O3 C71 H71B 110.3 . . ?
C72 C71 H71B 110.3 . . ?
H71A C71 H71B 108.5 . . ?
O4 C72 C71 105(3) . . ?
O4 C72 H72A 110.8 . . ?
C71 C72 H72A 110.8 . . ?
O4 C72 H72B 110.8 . . ?
C71 C72 H72B 110.8 . . ?
H72A C72 H72B 108.9 . . ?
O4 C73 C74 112(3) . . ?
O4 C73 Cs1 64.9(18) . . ?
C74 C73 Cs1 91(2) . . ?
O4 C73 H73A 109.2 . . ?
C74 C73 H73A 109.2 . . ?
Cs1 C73 H73A 59.7 . . ?
O4 C73 H73B 109.2 . . ?
C74 C73 H73B 109.2 . . ?
Cs1 C73 H73B 159.6 . . ?
H73A C73 H73B 107.9 . . ?
O5 C74 C73 104(3) . . ?
O5 C74 H74A 111.0 . . ?
C73 C74 H74A 111.0 . . ?
O5 C74 H74B 111.0 . . ?
C73 C74 H74B 111.0 . . ?
H74A C74 H74B 109.0 . . ?
O5 C75 C76 113(3) . . ?
O5 C75 H75A 108.9 . . ?
C76 C75 H75A 108.9 . . ?
O5 C75 H75B 108.9 . . ?
C76 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
O6 C76 C75 111.6(18) . . ?
O6 C76 H76A 109.3 . . ?
C75 C76 H76A 109.3 . . ?
O6 C76 H76B 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
O6 C77 C78 113(2) . . ?
O6 C77 Cs1 66.1(17) . . ?
C78 C77 Cs1 89.8(17) . . ?
O6 C77 H77A 108.9 . . ?
C78 C77 H77A 108.9 . . ?
Cs1 C77 H77A 59.7 . . ?
O6 C77 H77B 108.9 . . ?
C78 C77 H77B 108.9 . . ?
Cs1 C77 H77B 160.7 . . ?
H77A C77 H77B 107.7 . . ?
O1 C78 C77 108(2) . . ?
O1 C78 Cs1 42.4(12) . . ?
C77 C78 Cs1 67.4(16) . . ?
O1 C78 H78A 110.1 . . ?
C77 C78 H78A 110.1 . . ?
Cs1 C78 H78A 135.8 . . ?
O1 C78 H78B 110.1 . . ?
C77 C78 H78B 110.1 . . ?
Cs1 C78 H78B 113.7 . . ?
H78A C78 H78B 108.4 . . ?
O7 C79 C80 109.9(15) . . ?
O7 C79 H79A 109.7 . . ?
C80 C79 H79A 109.7 . . ?
O7 C79 H79B 109.7 . . ?
C80 C79 H79B 109.7 . . ?
H79A C79 H79B 108.2 . . ?
O8 C80 C79 106.6(16) . . ?
O8 C80 H80A 110.4 . . ?
C79 C80 H80A 110.4 . . ?
O8 C80 H80B 110.4 . . ?
C79 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
O8 C81 C82 113.4(17) . . ?
O8 C81 H81A 108.9 . . ?
C82 C81 H81A 108.9 . . ?
O8 C81 H81B 108.9 . . ?
C82 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
O9 C82 C81 111.9(14) . . ?
O9 C82 H82A 109.2 . . ?
C81 C82 H82A 109.2 . . ?
O9 C82 H82B 109.2 . . ?
C81 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
O9 C83 C84 114.1(16) . . ?
O9 C83 H83A 108.7 . . ?
C84 C83 H83A 108.7 . . ?
O9 C83 H83B 108.7 . . ?
C84 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
O10 C84 C83 111.2(19) . . ?
O10 C84 Cs2 54.2(9) . . ?
C83 C84 Cs2 87.9(10) . . ?
O10 C84 H84A 109.4 . . ?
C83 C84 H84A 109.4 . . ?
Cs2 C84 H84A 160.6 . . ?
O10 C84 H84B 109.4 . . ?
C83 C84 H84B 109.4 . . ?
Cs2 C84 H84B 72.7 . . ?
H84A C84 H84B 108.0 . . ?
O10 C85 C86 109(2) . . ?
O10 C85 H85A 109.9 . . ?
C86 C85 H85A 109.9 . . ?
O10 C85 H85B 109.9 . . ?
C86 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
O11 C86 C85 120(2) . . ?
O11 C86 H86A 107.4 . . ?
C85 C86 H86A 107.4 . . ?
O11 C86 H86B 107.4 . . ?
C85 C86 H86B 107.4 . . ?
H86A C86 H86B 106.9 . . ?
C88 C87 O11 112(2) . . ?
C88 C87 H87A 109.1 . . ?
O11 C87 H87A 109.1 . . ?
C88 C87 H87B 109.1 . . ?
O11 C87 H87B 109.1 . . ?
H87A C87 H87B 107.9 . . ?
O12 C88 C87 111.4(19) . . ?
O12 C88 H88A 109.3 . . ?
C87 C88 H88A 109.3 . . ?
O12 C88 H88B 109.3 . . ?
C87 C88 H88B 109.3 . . ?
H88A C88 H88B 108.0 . . ?
O12 C89 C90 119(2) . . ?
O12 C89 Cs2 53.7(13) . . ?
C90 C89 Cs2 87.2(13) . . ?
O12 C89 H89A 107.6 . . ?
C90 C89 H89A 107.6 . . ?
Cs2 C89 H89A 78.6 . . ?
O12 C89 H89B 107.6 . . ?
C90 C89 H89B 107.6 . . ?
Cs2 C89 H89B 160.9 . . ?
H89A C89 H89B 107.1 . . ?
C89 C90 O7 113.7(19) . . ?
C89 C90 H90A 108.8 . . ?
O7 C90 H90A 108.8 . . ?
C89 C90 H90B 108.8 . . ?
O7 C90 H90B 108.8 . . ?
H90A C90 H90B 107.7 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 H107 120.0 . . ?
C112 C107 H107 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 C111 120.0 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 H110 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
C107 C112 H112 120.0 . . ?
C118 C113 C114 115(4) . . ?
C118 C113 H113 122.3 . . ?
C114 C113 H113 122.3 . . ?
C115 C114 C113 124(3) . . ?
C115 C114 H114 117.9 . . ?
C113 C114 H114 117.9 . . ?
C116 C115 C114 118(4) . . ?
C116 C115 H115 121.0 . . ?
C114 C115 H115 121.0 . . ?
C115 C116 C117 121(4) . . ?
C115 C116 H116 119.4 . . ?
C117 C116 H116 119.4 . . ?
C116 C117 C118 120(3) . . ?
C116 C117 H117 120.1 . . ?
C118 C117 H117 120.1 . . ?
C113 C118 C117 121(4) . . ?
C113 C118 H118 119.6 . . ?
C117 C118 H118 119.6 . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A P2 117.3(15) . . ?
C16A C11A P2 122.6(15) . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C11A C16A H16A 120.0 . . ?
C67A O1A C78A 110(3) . . ?
C67A O1A Cs1 119(3) . . ?
C78A O1A Cs1 126(3) . . ?
C67A O1A Cs2 105(3) . . ?
C78A O1A Cs2 102(2) . . ?
Cs1 O1A Cs2 85.6(8) . . ?
C68A O2A C69A 105(3) . . ?
C68A O2A Cs1 98(3) . . ?
C69A O2A Cs1 89(3) . . ?
C68A O2A Cs2 111(2) . . ?
C69A O2A Cs2 144(2) . . ?
Cs1 O2A Cs2 79.1(8) . . ?
O3A C71A C72A 102(4) . . ?
O3A C71A H71C 111.3 . . ?
C72A C71A H71C 111.3 . . ?
O3A C71A H71D 111.3 . . ?
C72A C71A H71D 111.3 . . ?
H71C C71A H71D 109.2 . . ?
C73A O4A C72A 108(2) . . ?
C73A O4A Cs1 105.1(19) . . ?
C72A O4A Cs1 92(2) . . ?
O5A C75A C76A 113(4) . . ?
O5A C75A Cs1 74(3) . . ?
C76A C75A Cs1 101(3) . . ?
O5A C75A H75C 108.9 . . ?
C76A C75A H75C 108.9 . . ?
Cs1 C75A H75C 43.0 . . ?
O5A C75A H75D 108.9 . . ?
C76A C75A H75D 108.9 . . ?
Cs1 C75A H75D 144.7 . . ?
H75C C75A H75D 107.7 . . ?
C76A O6A C77A 107(3) . . ?
C76A O6A Cs2 134(2) . . ?
C77A O6A Cs2 118(2) . . ?
C76A O6A Cs1 102(2) . . ?
C77A O6A Cs1 88(3) . . ?
Cs2 O6A Cs1 74.9(6) . . ?
O1A C67A C68A 106(4) . . ?
O1A C67A Cs2 54(2) . . ?
C68A C67A Cs2 97(2) . . ?
O1A C67A H67C 110.4 . . ?
C68A C67A H67C 110.4 . . ?
Cs2 C67A H67C 152.2 . . ?
O1A C67A H67D 110.4 . . ?
C68A C67A H67D 110.4 . . ?
Cs2 C67A H67D 64.9 . . ?
H67C C67A H67D 108.6 . . ?
O2A C68A C67A 114(3) . . ?
O2A C68A Cs1 59(3) . . ?
C67A C68A Cs1 93(3) . . ?
O2A C68A H68C 108.8 . . ?
C67A C68A H68C 108.8 . . ?
Cs1 C68A H68C 158.3 . . ?
O2A C68A H68D 108.8 . . ?
C67A C68A H68D 108.8 . . ?
Cs1 C68A H68D 64.9 . . ?
H68C C68A H68D 107.7 . . ?
O6A C77A C78A 110(3) . . ?
O6A C77A H77C 109.6 . . ?
C78A C77A H77C 109.6 . . ?
O6A C77A H77D 109.6 . . ?
C78A C77A H77D 109.6 . . ?
H77C C77A H77D 108.1 . . ?
O1A C78A C77A 111(4) . . ?
O1A C78A Cs2 57(2) . . ?
C77A C78A Cs2 92(2) . . ?
O1A C78A H78C 109.3 . . ?
C77A C78A H78C 109.3 . . ?
Cs2 C78A H78C 66.6 . . ?
O1A C78A H78D 109.3 . . ?
C77A C78A H78D 109.3 . . ?
Cs2 C78A H78D 158.0 . . ?
H78C C78A H78D 108.0 . . ?
C71A O3A C70A 105(3) . . ?
C71A O3A Cs1 136(3) . . ?
C70A O3A Cs1 119(3) . . ?
C75A O5A C74A 96(3) . . ?
C75A O5A Cs1 83(3) . . ?
C74A O5A Cs1 73(3) . . ?
O2A C69A C70A 108(2) . . ?
O2A C69A Cs1 66(3) . . ?
C70A C69A Cs1 90(3) . . ?
O2A C69A H69C 110.1 . . ?
C70A C69A H69C 110.1 . . ?
Cs1 C69A H69C 58.5 . . ?
O2A C69A H69D 110.1 . . ?
C70A C69A H69D 110.1 . . ?
Cs1 C69A H69D 159.8 . . ?
H69C C69A H69D 108.5 . . ?
O3A C70A C69A 107(4) . . ?
O3A C70A Cs1 41(2) . . ?
C69A C70A Cs1 66(3) . . ?
O3A C70A H70C 110.4 . . ?
C69A C70A H70C 110.4 . . ?
Cs1 C70A H70C 130.3 . . ?
O3A C70A H70D 110.4 . . ?
C69A C70A H70D 110.4 . . ?
Cs1 C70A H70D 119.1 . . ?
H70C C70A H70D 108.6 . . ?
O5A C74A C73A 104(4) . . ?
O5A C74A Cs1 84(3) . . ?
C73A C74A Cs1 103(2) . . ?
O5A C74A H74C 110.9 . . ?
C73A C74A H74C 110.9 . . ?
Cs1 C74A H74C 137.3 . . ?
O5A C74A H74D 110.9 . . ?
C73A C74A H74D 110.9 . . ?
Cs1 C74A H74D 32.0 . . ?
H74C C74A H74D 109.0 . . ?
O4A C72A C71A 108(4) . . ?
O4A C72A Cs1 66(2) . . ?
C71A C72A Cs1 84(3) . . ?
O4A C72A H72C 110.1 . . ?
C71A C72A H72C 110.1 . . ?
Cs1 C72A H72C 166.1 . . ?
O4A C72A H72D 110.1 . . ?
C71A C72A H72D 110.1 . . ?
Cs1 C72A H72D 63.3 . . ?
H72C C72A H72D 108.4 . . ?
O4A C73A C74A 108(2) . . ?
O4A C73A H73C 110.2 . . ?
C74A C73A H73C 110.2 . . ?
O4A C73A H73D 110.2 . . ?
C74A C73A H73D 110.2 . . ?
H73C C73A H73D 108.5 . . ?
O6A C76A C75A 110(3) . . ?
O6A C76A H76C 109.6 . . ?
C75A C76A H76C 109.6 . . ?
O6A C76A H76D 109.6 . . ?
C75A C76A H76D 109.6 . . ?
H76C C76A H76D 108.1 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A P1 117.4(9) . . ?
C6A C1A P1 122.2(9) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A P6 123.7(11) . . ?
C56A C51A P6 116.3(11) . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C51A C56A H56A 120.0 . . ?
C120 C119 C124 120.0 . . ?
C120 C119 H119 120.0 . . ?
C124 C119 H119 120.0 . . ?
C119 C120 C121 120.0 . . ?
C119 C120 H120 120.0 . . ?
C121 C120 H120 120.0 . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 C119 120.0 . . ?
C123 C124 H124 120.0 . . ?
C119 C124 H124 120.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 H101 120.0 . . ?
C106 C101 H101 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C126 C125 C130 120.0 . . ?
C126 C125 H125 120.0 . . ?
C130 C125 H125 120.0 . . ?
C125 C126 C127 120.0 . . ?
C125 C126 H126 120.0 . . ?
C127 C126 H126 120.0 . . ?
C128 C127 C126 120.0 . . ?
C128 C127 H127 120.0 . . ?
C126 C127 H127 120.0 . . ?
C127 C128 C129 120.0 . . ?
C127 C128 H128 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 C130 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 C125 120.0 . . ?
C129 C130 H130 120.0 . . ?
C125 C130 H130 120.0 . . ?
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 P6 2.266(2) . ?
Pd1 P1 2.270(2) . ?
Pd1 P7 2.596(2) . ?
Pd1 Pd2 2.6647(9) . ?
Pd1 Pd6 2.6658(8) . ?
Pd1 Cs1 4.0797(14) . ?
Pd2 P2 2.235(2) . ?
Pd2 P1 2.247(2) . ?
Pd2 Pd3 2.6649(9) . ?
Pd2 P7 2.877(2) . ?
Pd2 Cs1 3.3004(11) . ?
Pd3 P3 2.262(2) . ?
Pd3 P2 2.270(2) . ?
Pd3 P7 2.595(2) . ?
Pd3 Pd4 2.6701(9) . ?
Pd3 Cs1 4.0891(14) . ?
Pd4 P3 2.258(2) . ?
Pd4 P4 2.264(2) . ?
Pd4 P7 2.611(2) . ?
Pd4 Pd5 2.6611(9) . ?
Pd5 P5 2.259(2) . ?
Pd5 P4 2.267(2) . ?
Pd5 Pd6 2.6706(9) . ?
Pd5 P7 2.726(2) . ?
Pd6 P6 2.259(2) . ?
Pd6 P5 2.261(2) . ?
Pd6 P7 2.595(2) . ?
Cs1 O3A 2.78(3) . ?
Cs1 O1 3.008(19) . ?
Cs1 O1A 3.04(4) . ?
Cs1 O2A 3.08(4) . ?
Cs1 O5 3.15(2) . ?
Cs1 O6 3.30(3) . ?
Cs1 O3 3.35(2) . ?
Cs1 C69A 3.38(7) . ?
Cs1 C74A 3.45(6) . ?
Cs1 O4A 3.47(3) . ?
Cs1 O2 3.469(19) . ?
Cs2 O7 3.126(12) . ?
Cs2 O11 3.226(15) . ?
Cs2 O12 3.253(15) . ?
Cs2 O9 3.255(12) . ?
Cs2 O1A 3.26(3) . ?
Cs2 O10 3.261(13) . ?
Cs2 O6A 3.29(3) . ?
Cs2 O8 3.328(13) . ?
Cs2 O1 3.33(2) . ?
Cs2 O6 3.354(19) . ?
Cs2 O2 3.414(15) . ?
Cs2 O2A 3.62(3) . ?
P1 C1 1.842(15) . ?
P1 C7 1.878(12) . ?
P1 C1A 1.885(13) . ?
P2 C11 1.866(10) . ?
P2 C11A 1.867(19) . ?
P2 C17 1.900(11) . ?
P3 C21 1.840(12) . ?
P3 C27 1.895(11) . ?
P4 C31 1.845(12) . ?
P4 C37 1.885(11) . ?
P5 C41 1.851(10) . ?
P5 C47 1.886(12) . ?
P6 C51A 1.841(16) . ?
P6 C51 1.882(16) . ?
P6 C57 1.899(12) . ?
P7 C61 1.849(9) . ?
O1 C67 1.422(13) . ?
O1 C78 1.439(14) . ?
O2 C69 1.426(13) . ?
O2 C68 1.431(13) . ?
O3 C70 1.419(14) . ?
O3 C71 1.423(14) . ?
O4 C72 1.427(14) . ?
O4 C73 1.427(13) . ?
O5 C74 1.420(14) . ?
O5 C75 1.428(14) . ?
O6 C77 1.435(13) . ?
O6 C76 1.441(13) . ?
O7 C79 1.40(2) . ?
O7 C90 1.44(2) . ?
O8 C81 1.31(2) . ?
O8 C80 1.41(2) . ?
O9 C82 1.36(2) . ?
O9 C83 1.37(2) . ?
O10 C85 1.39(3) . ?
O10 C84 1.40(3) . ?
O11 C86 1.33(2) . ?
O11 C87 1.43(2) . ?
O12 C89 1.28(3) . ?
O12 C88 1.40(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.503(16) . ?
C7 C9 1.533(17) . ?
C7 C10 1.555(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20 1.499(19) . ?
C17 C18 1.533(16) . ?
C17 C19 1.542(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.366(17) . ?
C21 C26 1.381(19) . ?
C22 C23 1.39(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.34(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.40(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.486(19) . ?
C27 C30 1.517(19) . ?
C27 C29 1.539(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.381(18) . ?
C31 C32 1.38(2) . ?
C32 C33 1.44(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.36(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.35(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C39 1.509(17) . ?
C37 C38 1.513(18) . ?
C37 C40 1.528(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.368(17) . ?
C41 C46 1.378(17) . ?
C42 C43 1.37(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.36(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.38(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(17) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.487(19) . ?
C47 C49 1.528(19) . ?
C47 C50 1.534(17) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C60 1.491(18) . ?
C57 C58 1.522(16) . ?
C57 C59 1.529(16) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.400(14) . ?
C61 C66 1.401(13) . ?
C62 C63 1.398(15) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(18) . ?
C63 H63 0.9500 . ?
C64 C65 1.359(18) . ?
C64 H64 0.9500 . ?
C65 C66 1.375(15) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.516(14) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.512(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.515(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.514(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.522(14) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.519(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.50(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.50(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.49(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.41(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.42(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.43(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C107 H107 0.9500 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 H109 0.9500 . ?
C110 C111 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C118 1.33(4) . ?
C113 C114 1.40(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.34(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.33(4) . ?
C115 H115 0.9500 . ?
C116 C117 1.34(4) . ?
C116 H116 0.9500 . ?
C117 C118 1.40(5) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
O1A C67A 1.430(14) . ?
O1A C78A 1.434(14) . ?
O2A C68A 1.425(14) . ?
O2A C69A 1.431(14) . ?
C71A O3A 1.430(14) . ?
C71A C72A 1.518(14) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
O4A C73A 1.426(14) . ?
O4A C72A 1.430(14) . ?
C75A O5A 1.412(14) . ?
C75A C76A 1.518(14) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
O6A C76A 1.429(14) . ?
O6A C77A 1.429(14) . ?
C67A C68A 1.517(14) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C77A C78A 1.520(14) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
O3A C70A 1.432(14) . ?
O5A C74A 1.426(14) . ?
C69A C70A 1.520(14) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C74A C73A 1.517(14) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C119 C120 1.3900 . ?
C119 C124 1.3900 . ?
C119 H119 0.9500 . ?
C120 C121 1.3900 . ?
C120 H120 0.9500 . ?
C121 C122 1.3900 . ?
C121 H121 0.9500 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C125 C126 1.3900 . ?
C125 C130 1.3900 . ?
C125 H125 0.9500 . ?
C126 C127 1.3900 . ?
C126 H126 0.9500 . ?
C127 C128 1.3900 . ?
C127 H127 0.9500 . ?
C128 C129 1.3900 . ?
C128 H128 0.9500 . ?
C129 C130 1.3900 . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
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
C7 P1 C1 C2 77.5(13) . . . . ?
Pd2 P1 C1 C2 -147.3(11) . . . . ?
Pd1 P1 C1 C2 -60.4(14) . . . . ?
Cs1 P1 C1 C2 -117.9(13) . . . . ?
C7 P1 C1 C6 -102.6(12) . . . . ?
Pd2 P1 C1 C6 32.6(13) . . . . ?
Pd1 P1 C1 C6 119.5(11) . . . . ?
Cs1 P1 C1 C6 62.0(11) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P1 C1 C2 C3 179.9(14) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 Cs1 -101.4(11) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P1 C1 C6 C5 -179.9(14) . . . . ?
C2 C1 C6 Cs1 113.6(9) . . . . ?
P1 C1 C6 Cs1 -66.3(9) . . . . ?
C1 P1 C7 C8 -178.9(11) . . . . ?
C1A P1 C7 C8 -176.0(9) . . . . ?
Pd2 P1 C7 C8 47.0(9) . . . . ?
Pd1 P1 C7 C8 -40.4(10) . . . . ?
Cs1 P1 C7 C8 109.5(13) . . . . ?
C1 P1 C7 C9 -55.7(11) . . . . ?
C1A P1 C7 C9 -52.8(10) . . . . ?
Pd2 P1 C7 C9 170.2(7) . . . . ?
Pd1 P1 C7 C9 82.8(9) . . . . ?
Cs1 P1 C7 C9 -127.3(12) . . . . ?
C1 P1 C7 C10 62.1(11) . . . . ?
C1A P1 C7 C10 65.0(10) . . . . ?
Pd2 P1 C7 C10 -72.0(8) . . . . ?
Pd1 P1 C7 C10 -159.4(6) . . . . ?
Cs1 P1 C7 C10 -9.6(19) . . . . ?
C17 P2 C11 C12 69.4(12) . . . . ?
Pd2 P2 C11 C12 -73.3(12) . . . . ?
Pd3 P2 C11 C12 -156.9(10) . . . . ?
Cs1 P2 C11 C12 -95.9(11) . . . . ?
C17 P2 C11 C16 -105.1(10) . . . . ?
Pd2 P2 C11 C16 112.3(10) . . . . ?
Pd3 P2 C11 C16 28.6(12) . . . . ?
Cs1 P2 C11 C16 89.6(10) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
P2 C11 C12 C13 -174.4(14) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
P2 C11 C16 C15 174.6(14) . . . . ?
C11 P2 C17 C20 173.6(9) . . . . ?
C11A P2 C17 C20 -176.7(12) . . . . ?
Pd2 P2 C17 C20 -44.2(10) . . . . ?
Pd3 P2 C17 C20 43.1(10) . . . . ?
Cs1 P2 C17 C20 -105.1(16) . . . . ?
C11 P2 C17 C18 -66.8(10) . . . . ?
C11A P2 C17 C18 -57.1(13) . . . . ?
Pd2 P2 C17 C18 75.4(10) . . . . ?
Pd3 P2 C17 C18 162.7(8) . . . . ?
Cs1 P2 C17 C18 15(2) . . . . ?
C11 P2 C17 C19 54.2(11) . . . . ?
C11A P2 C17 C19 63.9(13) . . . . ?
Pd2 P2 C17 C19 -163.6(8) . . . . ?
Pd3 P2 C17 C19 -76.3(10) . . . . ?
Cs1 P2 C17 C19 135.5(13) . . . . ?
C27 P3 C21 C22 -99.2(10) . . . . ?
Pd4 P3 C21 C22 35.8(11) . . . . ?
Pd3 P3 C21 C22 124.1(9) . . . . ?
C27 P3 C21 C26 84.9(13) . . . . ?
Pd4 P3 C21 C26 -140.2(11) . . . . ?
Pd3 P3 C21 C26 -51.8(13) . . . . ?
C26 C21 C22 C23 1(2) . . . . ?
P3 C21 C22 C23 -174.6(12) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C22 C23 C24 C25 -1(3) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C22 C21 C26 C25 0(3) . . . . ?
P3 C21 C26 C25 176.0(17) . . . . ?
C24 C25 C26 C21 -2(4) . . . . ?
C21 P3 C27 C28 -61.2(11) . . . . ?
Pd4 P3 C27 C28 161.3(9) . . . . ?
Pd3 P3 C27 C28 77.3(10) . . . . ?
C21 P3 C27 C30 179.6(9) . . . . ?
Pd4 P3 C27 C30 42.1(10) . . . . ?
Pd3 P3 C27 C30 -41.9(11) . . . . ?
C21 P3 C27 C29 62.2(11) . . . . ?
Pd4 P3 C27 C29 -75.3(10) . . . . ?
Pd3 P3 C27 C29 -159.3(8) . . . . ?
C37 P4 C31 C36 -96.4(10) . . . . ?
Pd4 P4 C31 C36 126.3(9) . . . . ?
Pd5 P4 C31 C36 40.8(11) . . . . ?
C37 P4 C31 C32 83.0(12) . . . . ?
Pd4 P4 C31 C32 -54.3(12) . . . . ?
Pd5 P4 C31 C32 -139.8(10) . . . . ?
C36 C31 C32 C33 0(2) . . . . ?
P4 C31 C32 C33 -179.5(13) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C34 C35 C36 C31 0(3) . . . . ?
C32 C31 C36 C35 0(2) . . . . ?
P4 C31 C36 C35 179.4(11) . . . . ?
C31 P4 C37 C39 62.9(10) . . . . ?
Pd4 P4 C37 C39 -160.1(7) . . . . ?
Pd5 P4 C37 C39 -71.6(9) . . . . ?
C31 P4 C37 C38 -60.5(10) . . . . ?
Pd4 P4 C37 C38 76.4(10) . . . . ?
Pd5 P4 C37 C38 164.9(8) . . . . ?
C31 P4 C37 C40 -179.5(10) . . . . ?
Pd4 P4 C37 C40 -42.6(11) . . . . ?
Pd5 P4 C37 C40 45.9(11) . . . . ?
C47 P5 C41 C42 -79.0(13) . . . . ?
Pd5 P5 C41 C42 141.7(11) . . . . ?
Pd6 P5 C41 C42 57.4(12) . . . . ?
C47 P5 C41 C46 101.7(11) . . . . ?
Pd5 P5 C41 C46 -37.5(11) . . . . ?
Pd6 P5 C41 C46 -121.9(10) . . . . ?
C46 C41 C42 C43 5(2) . . . . ?
P5 C41 C42 C43 -174.4(16) . . . . ?
C41 C42 C43 C44 -4(3) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C43 C44 C45 C46 0(3) . . . . ?
C42 C41 C46 C45 -4(2) . . . . ?
P5 C41 C46 C45 175.5(14) . . . . ?
C44 C45 C46 C41 1(3) . . . . ?
C41 P5 C47 C48 -177.9(11) . . . . ?
Pd5 P5 C47 C48 -39.7(12) . . . . ?
Pd6 P5 C47 C48 48.3(12) . . . . ?
C41 P5 C47 C49 62.4(10) . . . . ?
Pd5 P5 C47 C49 -159.5(8) . . . . ?
Pd6 P5 C47 C49 -71.4(10) . . . . ?
C41 P5 C47 C50 -57.6(11) . . . . ?
Pd5 P5 C47 C50 80.5(10) . . . . ?
Pd6 P5 C47 C50 168.5(8) . . . . ?
C57 P6 C51 C52 107.0(19) . . . . ?
Pd6 P6 C51 C52 -33.6(19) . . . . ?
Pd1 P6 C51 C52 -120.5(17) . . . . ?
C57 P6 C51 C56 -77(2) . . . . ?
Pd6 P6 C51 C56 142.1(18) . . . . ?
Pd1 P6 C51 C56 55(2) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
P6 C51 C52 C53 175.9(15) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
P6 C51 C56 C55 -175.5(16) . . . . ?
C51A P6 C57 C60 64.9(12) . . . . ?
C51 P6 C57 C60 59.6(13) . . . . ?
Pd6 P6 C57 C60 -157.3(9) . . . . ?
Pd1 P6 C57 C60 -72.9(10) . . . . ?
C51A P6 C57 C58 -176.6(10) . . . . ?
C51 P6 C57 C58 178.0(10) . . . . ?
Pd6 P6 C57 C58 -38.9(9) . . . . ?
Pd1 P6 C57 C58 45.5(9) . . . . ?
C51A P6 C57 C59 -57.0(12) . . . . ?
C51 P6 C57 C59 -62.4(12) . . . . ?
Pd6 P6 C57 C59 80.7(10) . . . . ?
Pd1 P6 C57 C59 165.2(8) . . . . ?
Pd6 P7 C61 C62 114.9(8) . . . . ?
Pd3 P7 C61 C62 -63.1(8) . . . . ?
Pd1 P7 C61 C62 53.0(8) . . . . ?
Pd4 P7 C61 C62 -124.8(8) . . . . ?
Pd5 P7 C61 C62 175.1(7) . . . . ?
Pd2 P7 C61 C62 -5.2(8) . . . . ?
Cs1 P7 C61 C62 -7.9(11) . . . . ?
Pd6 P7 C61 C66 -64.5(8) . . . . ?
Pd3 P7 C61 C66 117.5(8) . . . . ?
Pd1 P7 C61 C66 -126.4(8) . . . . ?
Pd4 P7 C61 C66 55.8(8) . . . . ?
Pd5 P7 C61 C66 -4.3(8) . . . . ?
Pd2 P7 C61 C66 175.4(8) . . . . ?
Cs1 P7 C61 C66 172.7(6) . . . . ?
C66 C61 C62 C63 -3.4(15) . . . . ?
P7 C61 C62 C63 177.2(9) . . . . ?
C61 C62 C63 C64 3.8(19) . . . . ?
C62 C63 C64 C65 -3(2) . . . . ?
C63 C64 C65 C66 2(2) . . . . ?
C64 C65 C66 C61 -1(2) . . . . ?
C62 C61 C66 C65 2.2(16) . . . . ?
P7 C61 C66 C65 -178.3(10) . . . . ?
C78 O1 C67 C68 164(2) . . . . ?
Cs1 O1 C67 C68 6(2) . . . . ?
Cs2 O1 C67 C68 -85.6(16) . . . . ?
C78 O1 C67 Cs2 -111(2) . . . . ?
Cs1 O1 C67 Cs2 91.6(14) . . . . ?
C69 O2 C68 C67 179(2) . . . . ?
Cs2 O2 C68 C67 1(3) . . . . ?
Cs1 O2 C68 C67 -76.5(19) . . . . ?
C69 O2 C68 Cs1 -105(2) . . . . ?
Cs2 O2 C68 Cs1 77.3(9) . . . . ?
O1 C67 C68 O2 58(3) . . . . ?
Cs2 C67 C68 O2 -1(2) . . . . ?
O1 C67 C68 Cs1 -3.8(15) . . . . ?
Cs2 C67 C68 Cs1 -62.2(5) . . . . ?
C68 O2 C69 C70 176(2) . . . . ?
Cs2 O2 C69 C70 -6(4) . . . . ?
Cs1 O2 C69 C70 78(3) . . . . ?
C71 O3 C70 C69 177(3) . . . . ?
Cs1 O3 C70 C69 7(4) . . . . ?
O2 C69 C70 O3 -60(4) . . . . ?
C70 O3 C71 C72 172(3) . . . . ?
Cs1 O3 C71 C72 -17(4) . . . . ?
C73 O4 C72 C71 179(3) . . . . ?
Cs1 O4 C72 C71 -84(2) . . . . ?
O3 C71 C72 O4 74(4) . . . . ?
C72 O4 C73 C74 179(3) . . . . ?
Cs1 O4 C73 C74 80(3) . . . . ?
C72 O4 C73 Cs1 99(2) . . . . ?
C75 O5 C74 C73 -178(2) . . . . ?
Cs1 O5 C74 C73 4(3) . . . . ?
O4 C73 C74 O5 -66(4) . . . . ?
Cs1 C73 C74 O5 -3(2) . . . . ?
C74 O5 C75 C76 179(3) . . . . ?
Cs1 O5 C75 C76 -3(4) . . . . ?
C77 O6 C76 C75 -160(3) . . . . ?
Cs1 O6 C76 C75 -54(3) . . . . ?
Cs2 O6 C76 C75 39(4) . . . . ?
O5 C75 C76 O6 38(4) . . . . ?
C76 O6 C77 C78 -161(3) . . . . ?
Cs1 O6 C77 C78 79(3) . . . . ?
Cs2 O6 C77 C78 0(4) . . . . ?
C76 O6 C77 Cs1 120(3) . . . . ?
Cs2 O6 C77 Cs1 -79.1(13) . . . . ?
C67 O1 C78 C77 -177(2) . . . . ?
Cs1 O1 C78 C77 -17(3) . . . . ?
Cs2 O1 C78 C77 76(2) . . . . ?
C67 O1 C78 Cs1 -160(3) . . . . ?
Cs2 O1 C78 Cs1 92.6(13) . . . . ?
O6 C77 C78 O1 -52(4) . . . . ?
Cs1 C77 C78 O1 12(2) . . . . ?
O6 C77 C78 Cs1 -64(2) . . . . ?
C90 O7 C79 C80 -175.9(19) . . . . ?
Cs2 O7 C79 C80 -20(2) . . . . ?
C81 O8 C80 C79 166.2(16) . . . . ?
Cs2 O8 C80 C79 -72.0(14) . . . . ?
O7 C79 C80 O8 65(2) . . . . ?
C80 O8 C81 C82 -178.6(16) . . . . ?
Cs2 O8 C81 C82 63.3(18) . . . . ?
C83 O9 C82 C81 176.1(18) . . . . ?
Cs2 O9 C82 C81 18(2) . . . . ?
O8 C81 C82 O9 -56(2) . . . . ?
C82 O9 C83 C84 -170.9(19) . . . . ?
Cs2 O9 C83 C84 -12(3) . . . . ?
C85 O10 C84 C83 169(2) . . . . ?
Cs2 O10 C84 C83 -71(2) . . . . ?
C85 O10 C84 Cs2 -120(2) . . . . ?
O9 C83 C84 O10 59(3) . . . . ?
O9 C83 C84 Cs2 8.6(19) . . . . ?
C84 O10 C85 C86 -179(2) . . . . ?
Cs2 O10 C85 C86 63(2) . . . . ?
C87 O11 C86 C85 172(2) . . . . ?
Cs2 O11 C86 C85 19(3) . . . . ?
O10 C85 C86 O11 -58(3) . . . . ?
C86 O11 C87 C88 -171(2) . . . . ?
Cs2 O11 C87 C88 -18(3) . . . . ?
C89 O12 C88 C87 169(2) . . . . ?
Cs2 O12 C88 C87 -67(2) . . . . ?
O11 C87 C88 O12 58(3) . . . . ?
C88 O12 C89 C90 -174(2) . . . . ?
Cs2 O12 C89 C90 62(3) . . . . ?
C88 O12 C89 Cs2 125(2) . . . . ?
O12 C89 C90 O7 -54(4) . . . . ?
Cs2 C89 C90 O7 -8(2) . . . . ?
C79 O7 C90 C89 168(2) . . . . ?
Cs2 O7 C90 C89 12(3) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C118 C113 C114 C115 8(6) . . . . ?
C113 C114 C115 C116 -8(7) . . . . ?
C114 C115 C116 C117 2(6) . . . . ?
C115 C116 C117 C118 3(6) . . . . ?
C114 C113 C118 C117 -3(5) . . . . ?
C116 C117 C118 C113 -2(5) . . . . ?
C17 P2 C11A C12A 103.6(19) . . . . ?
Pd2 P2 C11A C12A -31(2) . . . . ?
Pd3 P2 C11A C12A -119.5(17) . . . . ?
Cs1 P2 C11A C12A -62.6(18) . . . . ?
C17 P2 C11A C16A -79(2) . . . . ?
Pd2 P2 C11A C16A 147.0(18) . . . . ?
Pd3 P2 C11A C16A 58(2) . . . . ?
Cs1 P2 C11A C16A 115(2) . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
P2 C11A C12A C13A 178(3) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
P2 C11A C16A C15A -177(3) . . . . ?
C78A O1A C67A C68A 165(4) . . . . ?
Cs1 O1A C67A C68A 7(4) . . . . ?
Cs2 O1A C67A C68A -86(3) . . . . ?
C78A O1A C67A Cs2 -109(4) . . . . ?
Cs1 O1A C67A Cs2 94(2) . . . . ?
C69A O2A C68A C67A -170(5) . . . . ?
Cs1 O2A C68A C67A -78(4) . . . . ?
Cs2 O2A C68A C67A 3(5) . . . . ?
C69A O2A C68A Cs1 -91(4) . . . . ?
Cs2 O2A C68A Cs1 81.3(18) . . . . ?
O1A C67A C68A O2A 52(6) . . . . ?
Cs2 C67A C68A O2A -3(5) . . . . ?
O1A C67A C68A Cs1 -5(3) . . . . ?
Cs2 C67A C68A Cs1 -59.7(13) . . . . ?
C76A O6A C77A C78A 177(4) . . . . ?
Cs2 O6A C77A C78A 3(5) . . . . ?
Cs1 O6A C77A C78A 75(4) . . . . ?
C67A O1A C78A C77A -170(4) . . . . ?
Cs1 O1A C78A C77A -15(5) . . . . ?
Cs2 O1A C78A C77A 78(3) . . . . ?
C67A O1A C78A Cs2 111(4) . . . . ?
Cs1 O1A C78A Cs2 -93(2) . . . . ?
O6A C77A C78A O1A -58(5) . . . . ?
O6A C77A C78A Cs2 -3(4) . . . . ?
C72A C71A O3A C70A 168(4) . . . . ?
C72A C71A O3A Cs1 -15(7) . . . . ?
C76A C75A O5A C74A 168(4) . . . . ?
Cs1 C75A O5A C74A 72(3) . . . . ?
C76A C75A O5A Cs1 95(4) . . . . ?
C68A O2A C69A C70A 179(5) . . . . ?
Cs1 O2A C69A C70A 81(5) . . . . ?
Cs2 O2A C69A C70A 11(9) . . . . ?
C68A O2A C69A Cs1 98(4) . . . . ?
Cs2 O2A C69A Cs1 -70(5) . . . . ?
C71A O3A C70A C69A 169(4) . . . . ?
Cs1 O3A C70A C69A -9(6) . . . . ?
C71A O3A C70A Cs1 177(5) . . . . ?
O2A C69A C70A O3A -58(7) . . . . ?
Cs1 C69A C70A O3A 6(4) . . . . ?
O2A C69A C70A Cs1 -64(4) . . . . ?
C75A O5A C74A C73A 176(4) . . . . ?
Cs1 O5A C74A C73A -102(3) . . . . ?
C75A O5A C74A Cs1 -81(3) . . . . ?
C73A O4A C72A C71A 179(3) . . . . ?
Cs1 O4A C72A C71A -74(3) . . . . ?
C73A O4A C72A Cs1 -107(2) . . . . ?
O3A C71A C72A O4A 70(5) . . . . ?
O3A C71A C72A Cs1 8(3) . . . . ?
C72A O4A C73A C74A 117(4) . . . . ?
Cs1 O4A C73A C74A 19(4) . . . . ?
O5A C74A C73A O4A 68(5) . . . . ?
Cs1 C74A C73A O4A -19(4) . . . . ?
C77A O6A C76A C75A -120(4) . . . . ?
Cs2 O6A C76A C75A 52(5) . . . . ?
Cs1 O6A C76A C75A -29(4) . . . . ?
O5A C75A C76A O6A -48(6) . . . . ?
Cs1 C75A C76A O6A 29(4) . . . . ?
C7 P1 C1A C2A 98.9(13) . . . . ?
Pd2 P1 C1A C2A -122.5(13) . . . . ?
Pd1 P1 C1A C2A -38.8(14) . . . . ?
Cs1 P1 C1A C2A -97.0(13) . . . . ?
C7 P1 C1A C6A -73.9(15) . . . . ?
Pd2 P1 C1A C6A 64.7(15) . . . . ?
Pd1 P1 C1A C6A 148.4(13) . . . . ?
Cs1 P1 C1A C6A 90.2(14) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
P1 C1A C2A C3A -172.9(15) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
P1 C1A C6A C5A 172.6(15) . . . . ?
C57 P6 C51A C52A 74(2) . . . . ?
Pd6 P6 C51A C52A -63(2) . . . . ?
Pd1 P6 C51A C52A -149.5(17) . . . . ?
C57 P6 C51A C56A -107.9(17) . . . . ?
Pd6 P6 C51A C56A 115.0(16) . . . . ?
Pd1 P6 C51A C56A 28.2(17) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
P6 C51A C52A C53A 177.6(15) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
P6 C51A C56A C55A -177.8(14) . . . . ?
C124 C119 C120 C121 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C119 0.0 . . . . ?
C120 C119 C124 C123 0.0 . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C130 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C125 0.0 . . . . ?
C126 C125 C130 C129 0.0 . . . . ?
