#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:25:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180504 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/73/7217353.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_7217353
loop_
_publ_author_name
'Fortea-Pérez, Francisco R.'
'Marino, Nadia'
'Armentano, Donatella'
'De Munno, Giovanni'
'Julve, Miguel'
'Stiriba, Salah-Eddine'
_publ_section_title
;
 Solid-state cis--trans isomerism in bis(oxamato)palladate(ii) complexes:
 synthesis, structural studies and catalytic activity
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              6971
_journal_paper_doi               10.1039/C4CE00669K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C60 H74 Cs6 N6 O28 Pd3'
_chemical_formula_sum            'C60 H74 Cs6 N6 O28 Pd3'
_chemical_formula_weight         2443.91
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.874(5)
_cell_length_b                   24.355(5)
_cell_length_c                   26.539(5)
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.24
_cell_volume                     16077(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            358776
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.535
_exptl_absorpt_coefficient_mu    3.420
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.2124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_description       PARALLELEPIPED
_exptl_crystal_F_000             9344
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.025
_refine_diff_density_min         -4.547
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         17069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1674P)²+29.3079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11235
_reflns_number_total             17069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_duplicate_entry             7216175
_cod_data_source_file            c4ce00669k2.cif
_cod_data_source_block           4
_cod_original_cell_volume        16078(6)
_cod_database_code               7217353
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.407
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Pd1 Pd 0.50937(3) 0.24083(3) 0.25153(3) 0.0544(2) Uani 1 1 d . . .
Pd2 Pd 0.25453(3) 0.12130(3) 0.12308(2) 0.04490(19) Uani 1 1 d . . .
Pd3 Pd 0.0000 0.5000 0.5000 0.0460(2) Uani 1 2 d S . P
Pd4 Pd 0.5000 0.5000 0.5000 0.0447(2) Uani 1 2 d S . P
Cs1 Cs 0.32000(4) 0.12683(4) 0.37123(4) 0.0999(3) Uani 1 1 d . . .
Cs2 Cs 0.26053(3) 0.23776(3) 0.26770(3) 0.0782(2) Uani 1 1 d . . .
Cs3 Cs 0.34356(3) 0.31502(4) 0.40762(3) 0.0862(3) Uani 1 1 d . . .
Cs4 Cs 0.16782(3) 0.34688(4) 0.38982(3) 0.0827(3) Uani 1 1 d . . .
Cs5 Cs 0.25764(2) 0.49290(3) 0.47397(2) 0.05609(19) Uani 1 1 d . . .
Cs6 Cs 0.33211(3) 0.54210(4) 0.32699(3) 0.0773(2) Uani 1 1 d . . .
O1 O 0.4665(3) 0.3080(3) 0.2682(3) 0.086(2) Uani 1 1 d . . .
O2 O 0.3843(4) 0.3324(3) 0.2955(4) 0.100(3) Uani 1 1 d . . .
O3 O 0.3666(3) 0.2249(3) 0.3215(3) 0.075(2) Uani 1 1 d . . .
C1 C 0.4184(5) 0.2980(5) 0.2863(4) 0.076(3) Uani 1 1 d . . .
C2 C 0.4081(4) 0.2363(4) 0.2990(4) 0.061(2) Uani 1 1 d . . .
N1 N 0.4468(3) 0.2036(3) 0.2831(3) 0.0517(17) Uani 1 1 d . . .
C3 C 0.4391(3) 0.1460(3) 0.2942(3) 0.0464(18) Uani 1 1 d . . .
C4 C 0.4539(4) 0.1254(4) 0.3401(3) 0.057(2) Uani 1 1 d . . .
C5 C 0.4477(4) 0.0693(4) 0.3494(4) 0.065(3) Uani 1 1 d . . .
H5 H 0.4606 0.0542 0.3792 0.078 Uiso 1 1 calc R U .
C6 C 0.4226(4) 0.0360(4) 0.3142(4) 0.070(3) Uani 1 1 d . . .
H6 H 0.4164 -0.0008 0.3217 0.084 Uiso 1 1 calc R U .
C7 C 0.4069(4) 0.0567(5) 0.2689(4) 0.065(3) Uani 1 1 d . . .
H7 H 0.3907 0.0338 0.2454 0.078 Uiso 1 1 calc R U .
C8 C 0.4150(4) 0.1120(4) 0.2576(3) 0.061(3) Uani 1 1 d . . .
C9 C 0.3966(5) 0.1356(5) 0.2093(4) 0.072(3) Uani 1 1 d . . .
H9A H 0.4002 0.1086 0.1831 0.107 Uiso 1 1 calc R U .
H9B H 0.4180 0.1671 0.2012 0.107 Uiso 1 1 calc R U .
H9C H 0.3595 0.1463 0.2122 0.107 Uiso 1 1 calc R U .
C10 C 0.4766(5) 0.1628(5) 0.3810(4) 0.079(3) Uani 1 1 d . . .
H10A H 0.5071 0.1824 0.3680 0.119 Uiso 1 1 calc R U .
H10B H 0.4876 0.1410 0.4093 0.119 Uiso 1 1 calc R U .
H10C H 0.4495 0.1884 0.3914 0.119 Uiso 1 1 calc R U .
O11 O 0.5706(3) 0.2883(3) 0.2271(3) 0.077(2) Uani 1 1 d . . .
O12 O 0.6552(3) 0.2840(4) 0.2047(3) 0.088(2) Uani 1 1 d . . .
O13 O 0.6457(3) 0.1702(3) 0.1995(3) 0.079(2) Uani 1 1 d . . .
C11 C 0.6119(4) 0.2609(5) 0.2157(3) 0.063(3) Uani 1 1 d . . .
C12 C 0.6068(3) 0.1988(4) 0.2149(3) 0.055(2) Uani 1 1 d . . .
N11 N 0.5605(3) 0.1807(3) 0.2297(3) 0.0532(17) Uani 1 1 d . . .
C13 C 0.5505(3) 0.1234(4) 0.2235(3) 0.051(2) Uani 1 1 d . . .
C14 C 0.5315(4) 0.1036(4) 0.1775(4) 0.060(2) Uani 1 1 d . . .
C15 C 0.5203(5) 0.0485(5) 0.1720(5) 0.080(3) Uani 1 1 d . . .
H15 H 0.5072 0.0353 0.1414 0.096 Uiso 1 1 calc R U .
C16 C 0.5289(5) 0.0113(5) 0.2132(5) 0.085(4) Uani 1 1 d . . .
H16 H 0.5204 -0.0258 0.2104 0.102 Uiso 1 1 calc R U .
C17 C 0.5499(5) 0.0323(5) 0.2567(4) 0.070(3) Uani 1 1 d . . .
H17 H 0.5569 0.0083 0.2831 0.084 Uiso 1 1 calc R U .
C18 C 0.5613(4) 0.0876(4) 0.2634(3) 0.056(2) Uani 1 1 d . . .
C19 C 0.5867(5) 0.1092(5) 0.3110(4) 0.077(3) Uani 1 1 d . . .
H19A H 0.5790 0.0846 0.3384 0.115 Uiso 1 1 calc R U .
H19B H 0.5723 0.1449 0.3185 0.115 Uiso 1 1 calc R U .
H19C H 0.6249 0.1119 0.3065 0.115 Uiso 1 1 calc R U .
C20 C 0.5245(5) 0.1420(5) 0.1323(4) 0.079(3) Uani 1 1 d . . .
H20A H 0.4963 0.1285 0.1110 0.119 Uiso 1 1 calc R U .
H20B H 0.5575 0.1435 0.1136 0.119 Uiso 1 1 calc R U .
H20C H 0.5155 0.1782 0.1440 0.119 Uiso 1 1 calc R U .
O21 O 0.2530(3) 0.1028(3) 0.0498(2) 0.0558(15) Uani 1 1 d . . .
O22 O 0.2531(3) 0.1413(3) -0.0256(2) 0.0672(19) Uani 1 1 d . . .
O23 O 0.2592(4) 0.2449(3) 0.0201(3) 0.093(3) Uani 1 1 d . . .
C21 C 0.2539(4) 0.1447(4) 0.0207(3) 0.056(2) Uani 1 1 d . . .
C22 C 0.2560(4) 0.2014(4) 0.0463(3) 0.062(3) Uani 1 1 d . . .
N21 N 0.2546(3) 0.1986(3) 0.0967(3) 0.0551(19) Uani 1 1 d . . .
C23 C 0.2547(5) 0.2488(4) 0.1256(3) 0.059(3) Uani 1 1 d . . .
C24 C 0.3042(5) 0.2732(4) 0.1363(3) 0.067(3) Uani 1 1 d . . .
C25 C 0.3005(6) 0.3226(5) 0.1669(4) 0.085(4) Uani 1 1 d . . .
H25 H 0.3318 0.3404 0.1770 0.102 Uiso 1 1 calc R U .
C26 C 0.2506(7) 0.3436(5) 0.1812(4) 0.088(4) Uani 1 1 d . . .
H26 H 0.2490 0.3768 0.1984 0.106 Uiso 1 1 calc R U .
C27 C 0.2072(6) 0.3181(5) 0.1711(4) 0.078(3) Uani 1 1 d . . .
H27 H 0.1750 0.3323 0.1832 0.093 Uiso 1 1 calc R U .
C28 C 0.2057(5) 0.2702(4) 0.1427(3) 0.065(3) Uani 1 1 d . . .
C29 C 0.1545(5) 0.2385(7) 0.1281(6) 0.105(5) Uani 1 1 d . . .
H29A H 0.1285 0.2417 0.1547 0.157 Uiso 1 1 calc R U .
H29B H 0.1632 0.2005 0.1231 0.157 Uiso 1 1 calc R U .
H29C H 0.1399 0.2535 0.0976 0.157 Uiso 1 1 calc R U .
C30 C 0.3566(5) 0.2523(5) 0.1178(5) 0.082(3) Uani 1 1 d . . .
H30A H 0.3543 0.2133 0.1125 0.122 Uiso 1 1 calc R U .
H30B H 0.3840 0.2599 0.1424 0.122 Uiso 1 1 calc R U .
H30C H 0.3656 0.2700 0.0867 0.122 Uiso 1 1 calc R U .
O31 O 0.2554(3) 0.1389(3) 0.1962(2) 0.0527(15) Uani 1 1 d . . .
O32 O 0.2602(3) 0.1010(3) 0.2716(2) 0.0656(18) Uani 1 1 d . . .
O33 O 0.2477(3) -0.0012(3) 0.2257(3) 0.081(2) Uani 1 1 d . . .
C31 C 0.2551(3) 0.0966(5) 0.2254(3) 0.056(2) Uani 1 1 d . . .
C32 C 0.2520(4) 0.0405(4) 0.1994(3) 0.054(2) Uani 1 1 d . . .
N31 N 0.2553(3) 0.0441(3) 0.1496(3) 0.0512(17) Uani 1 1 d . . .
C33 C 0.2570(4) -0.0052(4) 0.1206(3) 0.052(2) Uani 1 1 d . . .
C34 C 0.2083(5) -0.0281(5) 0.1024(4) 0.070(3) Uani 1 1 d . . .
C35 C 0.2107(7) -0.0762(5) 0.0734(4) 0.090(4) Uani 1 1 d . . .
H35 H 0.1793 -0.0928 0.0619 0.108 Uiso 1 1 calc R U .
C36 C 0.2607(7) -0.0989(5) 0.0619(5) 0.088(4) Uani 1 1 d . . .
H36 H 0.2626 -0.1303 0.0420 0.105 Uiso 1 1 calc R U .
C37 C 0.3071(6) -0.0757(5) 0.0796(4) 0.081(3) Uani 1 1 d . . .
H37 H 0.3399 -0.0920 0.0721 0.097 Uiso 1 1 calc R U .
C38 C 0.3061(4) -0.0281(4) 0.1085(3) 0.060(2) Uani 1 1 d . . .
C39 C 0.3571(5) -0.0033(6) 0.1269(5) 0.087(4) Uani 1 1 d . . .
H39A H 0.3521 0.0354 0.1319 0.130 Uiso 1 1 calc R U .
H39B H 0.3850 -0.0092 0.1025 0.130 Uiso 1 1 calc R U .
H39C H 0.3672 -0.0202 0.1582 0.130 Uiso 1 1 calc R U .
C40 C 0.1537(5) -0.0023(7) 0.1165(7) 0.111(5) Uani 1 1 d . . .
H40A H 0.1251 -0.0247 0.1036 0.166 Uiso 1 1 calc R U .
H40B H 0.1512 0.0338 0.1021 0.166 Uiso 1 1 calc R U .
H40C H 0.1507 0.0002 0.1525 0.166 Uiso 1 1 calc R U .
O41 O 0.0592(2) 0.5559(3) 0.4923(2) 0.0582(15) Uani 1 1 d . . .
O42 O 0.1407(3) 0.5652(3) 0.4616(3) 0.0661(18) Uani 1 1 d . . .
O43 O 0.1403(3) 0.4576(3) 0.4323(3) 0.0680(18) Uani 1 1 d . . .
C41 C 0.1022(3) 0.5378(4) 0.4694(3) 0.051(2) Uani 1 1 d . . .
C42 C 0.1000(3) 0.4778(4) 0.4530(3) 0.0481(19) Uani 1 1 d . . .
N41 N 0.0540(3) 0.4528(3) 0.4635(3) 0.0507(17) Uani 1 1 d . . .
C43 C 0.0482(4) 0.3955(4) 0.4534(4) 0.058(2) Uani 1 1 d . . .
C44 C 0.0212(5) 0.3797(5) 0.4123(5) 0.082(4) Uani 1 1 d . . .
C45 C 0.0200(6) 0.3191(7) 0.4033(6) 0.112(6) Uani 1 1 d . . .
H45 H 0.0025 0.3047 0.3753 0.134 Uiso 1 1 calc R U .
C46 C 0.0447(7) 0.2855(6) 0.4364(7) 0.115(6) Uani 1 1 d . . .
H46 H 0.0446 0.2479 0.4300 0.138 Uiso 1 1 calc R U .
C47 C 0.0695(6) 0.3035(6) 0.4784(6) 0.097(4) Uani 1 1 d . . .
H47 H 0.0844 0.2786 0.5009 0.116 Uiso 1 1 calc R U .
C48 C 0.0725(4) 0.3586(4) 0.4876(5) 0.074(3) Uani 1 1 d . . .
C49 C 0.1032(6) 0.3802(5) 0.5333(5) 0.091(4) Uani 1 1 d . . .
H49A H 0.1411 0.3802 0.5261 0.137 Uiso 1 1 calc R U .
H49B H 0.0962 0.3571 0.5618 0.137 Uiso 1 1 calc R U .
H49C H 0.0917 0.4170 0.5406 0.137 Uiso 1 1 calc R U .
C50 C -0.0084(6) 0.4199(7) 0.3760(5) 0.110(5) Uani 1 1 d . . .
H50A H 0.0133 0.4260 0.3466 0.165 Uiso 1 1 calc R U .
H50B H -0.0146 0.4542 0.3928 0.165 Uiso 1 1 calc R U .
H50C H -0.0422 0.4042 0.3661 0.165 Uiso 1 1 calc R U .
O51 O 0.4442(2) 0.5550(2) 0.4794(3) 0.0592(16) Uani 1 1 d . . .
O52 O 0.3652(3) 0.5607(3) 0.4406(3) 0.0674(18) Uani 1 1 d . . .
O53 O 0.3669(3) 0.4482(3) 0.4259(3) 0.0672(18) Uani 1 1 d . . .
C51 C 0.4032(4) 0.5339(4) 0.4550(3) 0.053(2) Uani 1 1 d . . .
C52 C 0.4052(3) 0.4711(4) 0.4461(3) 0.0488(19) Uani 1 1 d . . .
N51 N 0.4491(3) 0.4486(3) 0.4647(3) 0.0499(17) Uani 1 1 d . . .
C53 C 0.4559(3) 0.3901(3) 0.4634(3) 0.0475(19) Uani 1 1 d . . .
C54 C 0.4834(4) 0.3661(4) 0.4238(4) 0.058(2) Uani 1 1 d . . .
C55 C 0.4914(5) 0.3090(5) 0.4259(4) 0.075(3) Uani 1 1 d . . .
H55 H 0.5103 0.2920 0.4000 0.090 Uiso 1 1 calc R U .
C56 C 0.4724(4) 0.2776(4) 0.4648(4) 0.068(3) Uani 1 1 d . . .
H56 H 0.4785 0.2399 0.4653 0.082 Uiso 1 1 calc R U .
C57 C 0.4434(5) 0.3028(4) 0.5039(4) 0.069(3) Uani 1 1 d . . .
H57 H 0.4297 0.2815 0.5300 0.083 Uiso 1 1 calc R U .
C58 C 0.4349(4) 0.3595(4) 0.5042(3) 0.054(2) Uani 1 1 d . . .
C59 C 0.4050(5) 0.3874(5) 0.5468(4) 0.080(3) Uani 1 1 d . . .
H59A H 0.4053 0.3640 0.5759 0.120 Uiso 1 1 calc R U .
H59B H 0.3686 0.3942 0.5367 0.120 Uiso 1 1 calc R U .
H59C H 0.4223 0.4215 0.5548 0.120 Uiso 1 1 calc R U .
C60 C 0.5046(6) 0.3978(5) 0.3800(5) 0.090(4) Uani 1 1 d . . .
H60A H 0.4811 0.3929 0.3516 0.134 Uiso 1 1 calc R U .
H60B H 0.5399 0.3848 0.3717 0.134 Uiso 1 1 calc R U .
H60C H 0.5063 0.4361 0.3886 0.134 Uiso 1 1 calc R U .
O1W O 0.2249(7) 0.1728(11) 0.3694(6) 0.094(8) Uiso 0.57(5) 1 d . . P
O1WA O 0.2281(11) 0.2093(19) 0.3705(10) 0.120(13) Uiso 0.43(5) 1 d . . P
O2W O 0.3342(5) 0.1970(7) 0.4664(4) 0.150(5) Uani 1 1 d . . .
O3W O 0.2669(4) 0.3579(5) 0.3203(4) 0.114(3) Uani 1 1 d . . .
O4W O 0.1896(4) 0.4312(4) 0.2810(3) 0.093(3) Uani 1 1 d . . .
O5W O 0.1808(5) 0.2360(6) 0.4527(6) 0.161(5) Uani 1 1 d . . .
O6W O 0.2102(3) 0.5066(4) 0.3648(3) 0.080(2) Uani 1 1 d . . .
O7W O 0.3464(7) 0.4354(6) 0.2671(13) 0.309(17) Uani 1 1 d . . .
O8W O 0.5829(5) 0.3998(5) 0.2477(5) 0.140(4) Uani 1 1 d . . .
O9W O 0.3968(6) 0.6661(4) 0.4936(6) 0.154(5) Uani 1 1 d . . .
O10W O 0.4117(6) 0.1588(6) 0.5203(6) 0.172(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
N1 Pd1 O1 82.1(3) . .
N1 Pd1 O11 171.0(3) . .
O1 Pd1 O11 90.2(3) . .
N1 Pd1 N11 106.4(3) . .
O1 Pd1 N11 171.5(3) . .
O11 Pd1 N11 81.3(3) . .
O31 Pd2 O21 179.2(3) . .
O31 Pd2 N31 81.9(3) . .
O21 Pd2 N31 97.5(3) . .
O31 Pd2 N21 97.9(3) . .
O21 Pd2 N21 82.7(3) . .
N31 Pd2 N21 179.4(3) . .
O41 Pd3 O41 180.0 . 5_566
O41 Pd3 N41 81.4(3) . .
O41 Pd3 N41 98.6(3) 5_566 .
O41 Pd3 N41 98.6(3) . 5_566
O41 Pd3 N41 81.4(3) 5_566 5_566
N41 Pd3 N41 180.0(3) . 5_566
O51 Pd4 O51 180.0(4) 5_666 .
O51 Pd4 N51 98.5(3) 5_666 .
O51 Pd4 N51 81.5(3) . .
O51 Pd4 N51 81.5(3) 5_666 5_666
O51 Pd4 N51 98.5(3) . 5_666
N51 Pd4 N51 180.0(4) . 5_666
O1W Cs1 O3 90.0(5) . .
O1W Cs1 O42 121.7(4) . 8_655
O3 Cs1 O42 129.3(2) . 8_655
O1W Cs1 O6W 100.9(6) . 8_655
O3 Cs1 O6W 148.30(19) . 8_655
O42 Cs1 O6W 69.01(19) 8_655 8_655
O1W Cs1 O1WA 16.0(6) . .
O3 Cs1 O1WA 76.1(7) . .
O42 Cs1 O1WA 125.5(5) 8_655 .
O6W Cs1 O1WA 116.8(8) 8_655 .
O1W Cs1 O2W 83.2(5) . .
O3 Cs1 O2W 82.7(3) . .
O42 Cs1 O2W 65.3(3) 8_655 .
O6W Cs1 O2W 127.9(3) 8_655 .
O1WA Cs1 O2W 74.0(6) . .
O1W Cs1 O32 68.7(4) . .
O3 Cs1 O32 88.3(2) . .
O42 Cs1 O32 137.6(2) 8_655 .
O6W Cs1 O32 68.7(2) 8_655 .
O1WA Cs1 O32 76.6(6) . .
O2W Cs1 O32 150.5(3) . .
O1W Cs1 C4 151.2(5) . .
O3 Cs1 C4 61.4(2) . .
O42 Cs1 C4 82.6(2) 8_655 .
O6W Cs1 C4 102.6(2) 8_655 .
O1WA Cs1 C4 137.2(7) . .
O2W Cs1 C4 95.3(3) . .
O32 Cs1 C4 105.0(2) . .
O1W Cs1 C5 169.3(4) . .
O3 Cs1 C5 84.0(2) . .
O42 Cs1 C5 68.7(2) 8_655 .
O6W Cs1 C5 80.2(2) 8_655 .
O1WA Cs1 C5 160.0(7) . .
O2W Cs1 C5 104.7(3) . .
O32 Cs1 C5 102.2(2) . .
C4 Cs1 C5 23.2(2) . .
O1W Cs1 C3 132.2(5) . .
O3 Cs1 C3 47.67(19) . .
O42 Cs1 C3 104.42(19) 8_655 .
O6W Cs1 C3 107.17(19) 8_655 .
O1WA Cs1 C3 121.6(7) . .
O2W Cs1 C3 107.3(3) . .
O32 Cs1 C3 86.40(19) . .
C4 Cs1 C3 22.1(2) . .
C5 Cs1 C3 38.9(2) . .
O1W Cs1 C6 150.6(5) . .
O3 Cs1 C6 91.7(2) . .
O42 Cs1 C6 78.6(2) 8_655 .
O6W Cs1 C6 64.5(2) 8_655 .
O1WA Cs1 C6 155.5(5) . .
O2W Cs1 C6 126.1(3) . .
O32 Cs1 C6 82.0(2) . .
C4 Cs1 C6 39.3(2) . .
C5 Cs1 C6 21.9(2) . .
C3 Cs1 C6 44.3(2) . .
O1W Cs1 C8 125.4(4) . .
O3 Cs1 C8 59.1(2) . .
O42 Cs1 C8 112.4(2) 8_655 .
O6W Cs1 C8 91.0(2) 8_655 .
O1WA Cs1 C8 121.2(6) . .
O2W Cs1 C8 128.8(3) . .
O32 Cs1 C8 66.84(19) . .
C4 Cs1 C8 38.2(2) . .
C5 Cs1 C8 43.9(2) . .
C3 Cs1 C8 21.50(19) . .
C6 Cs1 C8 36.9(2) . .
O1WA Cs2 O12 67.2(7) . 6_556
O1WA Cs2 O3 77.0(6) . .
O12 Cs2 O3 134.4(2) 6_556 .
O1WA Cs2 O31 112.3(9) . .
O12 Cs2 O31 114.65(19) 6_556 .
O3 Cs2 O31 104.34(18) . .
O1WA Cs2 O3W 80.0(9) . .
O12 Cs2 O3W 65.9(2) 6_556 .
O3 Cs2 O3W 81.2(2) . .
O31 Cs2 O3W 167.2(2) . .
O1WA Cs2 O1W 15.5(7) . .
O12 Cs2 O1W 74.7(4) 6_556 .
O3 Cs2 O1W 78.2(3) . .
O31 Cs2 O1W 96.9(4) . .
O3W Cs2 O1W 95.5(5) . .
O1WA Cs2 O32 74.6(9) . .
O12 Cs2 O32 111.9(2) 6_556 .
O3 Cs2 O32 83.33(19) . .
O31 Cs2 O32 40.06(15) . .
O3W Cs2 O32 152.6(2) . .
O1W Cs2 O32 59.2(4) . .
O1WA Cs2 O13 54.3(7) . 6_556
O12 Cs2 O13 51.4(2) 6_556 6_556
O3 Cs2 O13 124.19(19) . 6_556
O31 Cs2 O13 75.19(19) . 6_556
O3W Cs2 O13 111.5(2) . 6_556
O1W Cs2 O13 47.5(3) . 6_556
O32 Cs2 O13 60.50(18) . 6_556
O1WA Cs2 C26 140.8(8) . .
O12 Cs2 C26 79.4(3) 6_556 .
O3 Cs2 C26 117.0(3) . .
O31 Cs2 C26 99.8(2) . .
O3W Cs2 C26 67.5(3) . .
O1W Cs2 C26 153.3(4) . .
O32 Cs2 C26 139.9(2) . .
O13 Cs2 C26 118.0(3) 6_556 .
O1WA Cs2 C27 135.5(7) . .
O12 Cs2 C27 68.3(3) 6_556 .
O3 Cs2 C27 137.7(3) . .
O31 Cs2 C27 88.3(2) . .
O3W Cs2 C27 80.2(3) . .
O1W Cs2 C27 141.2(4) . .
O32 Cs2 C27 125.6(2) . .
O13 Cs2 C27 98.0(3) 6_556 .
C26 Cs2 C27 21.1(3) . .
O1WA Cs2 C25 157.5(9) . .
O12 Cs2 C25 102.5(3) 6_556 .
O3 Cs2 C25 100.0(3) . .
O31 Cs2 C25 90.1(2) . .
O3W Cs2 C25 77.5(2) . .
O1W Cs2 C25 173.0(5) . .
O32 Cs2 C25 127.6(2) . .
O13 Cs2 C25 135.5(3) 6_556 .
C26 Cs2 C25 23.0(3) . .
C27 Cs2 C25 38.8(3) . .
O1WA Cs2 C31 93.1(9) . .
O12 Cs2 C31 114.0(2) 6_556 .
O3 Cs2 C31 94.6(2) . .
O31 Cs2 C31 20.15(17) . .
O3W Cs2 C31 172.6(2) . .
O1W Cs2 C31 77.6(4) . .
O32 Cs2 C31 19.95(18) . .
O13 Cs2 C31 65.75(19) 6_556 .
C26 Cs2 C31 119.9(3) . .
C27 Cs2 C31 106.9(2) . .
C25 Cs2 C31 109.4(2) . .
O22 Cs3 O2 137.1(2) 7_566 .
O22 Cs3 O3W 82.4(2) 7_566 .
O2 Cs3 O3W 57.5(3) . .
O22 Cs3 O3 141.25(19) 7_566 .
O2 Cs3 O3 50.8(2) . .
O3W Cs3 O3 79.2(3) . .
O22 Cs3 O2W 88.7(3) 7_566 .
O2 Cs3 O2W 125.9(3) . .
O3W Cs3 O2W 126.4(3) . .
O3 Cs3 O2W 75.7(3) . .
O22 Cs3 O53 72.84(19) 7_566 .
O2 Cs3 O53 87.2(2) . .
O3W Cs3 O53 83.7(3) . .
O3 Cs3 O53 137.38(19) . .
O2W Cs3 O53 142.8(3) . .
O22 Cs3 C57 97.2(2) 7_566 .
O2 Cs3 C57 117.4(3) . .
O3W Cs3 C57 164.8(3) . .
O3 Cs3 C57 109.1(2) . .
O2W Cs3 C57 68.7(3) . .
O53 Cs3 C57 81.7(2) . .
O22 Cs3 C58 87.0(2) 7_566 .
O2 Cs3 C58 115.3(2) . .
O3W Cs3 C58 143.2(3) . .
O3 Cs3 C58 126.8(2) . .
O2W Cs3 C58 88.3(3) . .
O53 Cs3 C58 59.49(19) . .
C57 Cs3 C58 22.5(2) . .
O22 Cs3 C53 98.9(2) 7_566 .
O2 Cs3 C53 94.0(2) . .
O3W Cs3 C53 126.1(2) . .
O3 Cs3 C53 119.52(19) . .
O2W Cs3 C53 107.5(3) . .
O53 Cs3 C53 47.17(17) . .
C57 Cs3 C53 38.8(2) . .
C58 Cs3 C53 22.5(2) . .
O22 Cs3 C56 119.4(2) 7_566 .
O2 Cs3 C56 98.2(2) . .
O3W Cs3 C56 155.4(3) . .
O3 Cs3 C56 88.2(2) . .
O2W Cs3 C56 69.3(3) . .
O53 Cs3 C56 91.71(19) . .
C57 Cs3 C56 22.4(2) . .
C58 Cs3 C56 39.3(2) . .
C53 Cs3 C56 44.5(2) . .
O22 Cs3 C55 131.9(2) 7_566 .
O2 Cs3 C55 79.1(3) . .
O3W Cs3 C55 134.6(3) . .
O3 Cs3 C55 83.7(2) . .
O2W Cs3 C55 88.5(3) . .
O53 Cs3 C55 81.2(2) . .
C57 Cs3 C55 38.3(3) . .
C58 Cs3 C55 44.9(2) . .
C53 Cs3 C55 37.7(2) . .
C56 Cs3 C55 21.4(2) . .
O22 Cs3 C54 120.3(2) 7_566 .
O2 Cs3 C54 76.4(2) . .
O3W Cs3 C54 122.4(2) . .
O3 Cs3 C54 98.27(19) . .
O2W Cs3 C54 107.7(3) . .
O53 Cs3 C54 59.62(18) . .
C57 Cs3 C54 45.2(2) . .
C58 Cs3 C54 39.2(2) . .
C53 Cs3 C54 21.6(2) . .
C56 Cs3 C54 38.5(2) . .
C55 Cs3 C54 21.8(2) . .
O12 Cs4 O43 139.5(2) 6_556 .
O12 Cs4 O3W 67.9(3) 6_556 .
O43 Cs4 O3W 109.1(3) . .
O12 Cs4 O22 137.3(2) 6_556 7_566
O43 Cs4 O22 78.5(2) . 7_566
O3W Cs4 O22 83.0(2) . 7_566
O12 Cs4 O5W 90.9(3) 6_556 .
O43 Cs4 O5W 126.0(3) . .
O3W Cs4 O5W 107.7(3) . .
O22 Cs4 O5W 68.3(3) 7_566 .
O12 Cs4 C48 126.5(3) 6_556 .
O43 Cs4 C48 59.9(2) . .
O3W Cs4 C48 165.6(3) . .
O22 Cs4 C48 85.4(3) 7_566 .
O5W Cs4 C48 75.6(3) . .
O12 Cs4 C47 109.5(3) 6_556 .
O43 Cs4 C47 82.1(3) . .
O3W Cs4 C47 165.9(3) . .
O22 Cs4 C47 91.2(3) 7_566 .
O5W Cs4 C47 58.2(4) . .
C48 Cs4 C47 22.2(3) . .
O12 Cs4 O4W 68.2(2) 6_556 .
O43 Cs4 O4W 79.76(19) . .
O3W Cs4 O4W 49.4(2) . .
O22 Cs4 O4W 115.3(2) 7_566 .
O5W Cs4 O4W 153.0(3) . .
C48 Cs4 O4W 130.4(2) . .
C47 Cs4 O4W 143.8(3) . .
O12 Cs4 C43 118.5(2) 6_556 .
O43 Cs4 C43 49.01(19) . .
O3W Cs4 C43 154.9(3) . .
O22 Cs4 C43 101.2(2) 7_566 .
O5W Cs4 C43 96.7(3) . .
C48 Cs4 C43 22.8(3) . .
C47 Cs4 C43 39.0(3) . .
O4W Cs4 C43 108.2(2) . .
O12 Cs4 C46 89.2(3) 6_556 .
O43 Cs4 C46 92.9(3) . .
O3W Cs4 C46 155.9(4) . .
O22 Cs4 C46 111.7(4) 7_566 .
O5W Cs4 C46 63.8(4) . .
C48 Cs4 C46 38.2(3) . .
C47 Cs4 C46 21.6(3) . .
O4W Cs4 C46 129.7(4) . .
C43 Cs4 C46 44.1(3) . .
O12 Cs4 O1WA 57.1(4) 6_556 .
O43 Cs4 O1WA 163.0(5) . .
O3W Cs4 O1WA 71.0(5) . .
O22 Cs4 O1WA 84.7(5) 7_566 .
O5W Cs4 O1WA 42.8(5) . .
C48 Cs4 O1WA 116.5(5) . .
C47 Cs4 O1WA 95.8(5) . .
O4W Cs4 O1WA 110.2(5) . .
C43 Cs4 O1WA 133.8(5) . .
C46 Cs4 O1WA 90.9(6) . .
O12 Cs4 C45 83.3(3) 6_556 .
O43 Cs4 C45 84.5(3) . .
O3W Cs4 C45 148.6(3) . .
O22 Cs4 C45 128.1(3) 7_566 .
O5W Cs4 C45 84.1(4) . .
C48 Cs4 C45 44.4(3) . .
C47 Cs4 C45 37.7(4) . .
O4W Cs4 C45 109.1(4) . .
C43 Cs4 C45 37.8(3) . .
C46 Cs4 C45 20.9(4) . .
O1WA Cs4 C45 104.2(6) . .
O21 Cs5 O6W 131.9(2) 7_566 .
O21 Cs5 O53 92.03(19) 7_566 .
O6W Cs5 O53 89.25(19) . .
O21 Cs5 O43 89.35(18) 7_566 .
O6W Cs5 O43 51.34(18) . .
O53 Cs5 O43 122.66(17) . .
O21 Cs5 O52 126.18(17) 7_566 .
O6W Cs5 O52 90.21(19) . .
O53 Cs5 O52 50.73(17) . .
O43 Cs5 O52 141.25(17) . .
O21 Cs5 O22 40.61(15) 7_566 7_566
O6W Cs5 O22 95.52(19) . 7_566
O53 Cs5 O22 71.94(18) . 7_566
O43 Cs5 O22 72.82(18) . 7_566
O52 Cs5 O22 122.30(17) . 7_566
O21 Cs5 O42 114.88(17) 7_566 .
O6W Cs5 O42 62.45(19) . .
O53 Cs5 O42 149.51(18) . .
O43 Cs5 O42 48.44(17) . .
O52 Cs5 O42 114.24(16) . .
O22 Cs5 O42 119.10(17) 7_566 .
O21 Cs5 C36 97.1(2) 7_566 7_566
O6W Cs5 C36 123.2(3) . 7_566
O53 Cs5 C36 120.1(3) . 7_566
O43 Cs5 C36 116.5(3) . 7_566
O52 Cs5 C36 77.8(3) . 7_566
O22 Cs5 C36 137.7(2) 7_566 7_566
O42 Cs5 C36 72.6(3) . 7_566
O21 Cs5 C35 86.2(2) 7_566 7_566
O6W Cs5 C35 120.2(3) . 7_566
O53 Cs5 C35 141.0(3) . 7_566
O43 Cs5 C35 96.3(3) . 7_566
O52 Cs5 C35 100.5(3) . 7_566
O22 Cs5 C35 124.1(2) 7_566 7_566
O42 Cs5 C35 59.6(3) . 7_566
C36 Cs5 C35 23.0(3) 7_566 7_566
O21 Cs5 C21 20.52(17) 7_566 7_566
O6W Cs5 C21 114.2(2) . 7_566
O53 Cs5 C21 80.9(2) . 7_566
O43 Cs5 C21 81.2(2) . 7_566
O52 Cs5 C21 126.11(19) . 7_566
O22 Cs5 C21 20.11(17) 7_566 7_566
O42 Cs5 C21 119.65(19) . 7_566
C36 Cs5 C21 117.6(3) 7_566 7_566
C35 Cs5 C21 105.8(2) 7_566 7_566
O21 Cs5 C37 85.9(2) 7_566 7_566
O6W Cs5 C37 140.5(2) . 7_566
O53 Cs5 C37 102.0(3) . 7_566
O43 Cs5 C37 135.2(3) . 7_566
O52 Cs5 C37 69.8(2) . 7_566
O22 Cs5 C37 124.0(2) 7_566 7_566
O42 Cs5 C37 94.3(3) . 7_566
C36 Cs5 C37 21.9(3) 7_566 7_566
C35 Cs5 C37 39.0(4) 7_566 7_566
C21 Cs5 C37 105.0(2) 7_566 7_566
O21 Cs5 C34 64.1(2) 7_566 7_566
O6W Cs5 C34 134.0(2) . 7_566
O53 Cs5 C34 136.5(2) . 7_566
O43 Cs5 C34 94.4(2) . 7_566
O52 Cs5 C34 113.7(2) . 7_566
O22 Cs5 C34 102.4(2) 7_566 7_566
O42 Cs5 C34 71.9(2) . 7_566
C36 Cs5 C34 39.0(3) 7_566 7_566
C35 Cs5 C34 22.1(3) 7_566 7_566
C21 Cs5 C34 83.7(2) 7_566 7_566
C37 Cs5 C34 44.3(3) 7_566 7_566
O7W Cs6 O32 103.5(5) . 8_665
O7W Cs6 O52 125.9(6) . .
O32 Cs6 O52 125.64(17) 8_665 .
O7W Cs6 O13 133.1(6) . 3_655
O32 Cs6 O13 64.9(2) 8_665 3_655
O52 Cs6 O13 91.4(2) . 3_655
O7W Cs6 O6W 92.4(4) . .
O32 Cs6 O6W 65.37(19) 8_665 .
O52 Cs6 O6W 89.24(18) . .
O13 Cs6 O6W 118.2(2) 3_655 .
O7W Cs6 O33 54.1(4) . 8_665
O32 Cs6 O33 49.6(2) 8_665 8_665
O52 Cs6 O33 157.38(19) . 8_665
O13 Cs6 O33 102.7(2) 3_655 8_665
O6W Cs6 O33 68.56(18) . 8_665
O7W Cs6 O53 79.1(6) . .
O32 Cs6 O53 145.68(16) 8_665 .
O52 Cs6 O53 47.94(16) . .
O13 Cs6 O53 136.92(18) 3_655 .
O6W Cs6 O53 80.38(18) . .
O33 Cs6 O53 120.41(16) 8_665 .
O7W Cs6 O1W 160.1(5) . 8_665
O32 Cs6 O1W 56.8(3) 8_665 8_665
O52 Cs6 O1W 71.5(3) . 8_665
O13 Cs6 O1W 45.3(3) 3_655 8_665
O6W Cs6 O1W 77.2(3) . 8_665
O33 Cs6 O1W 106.1(3) 8_665 8_665
O53 Cs6 O1W 115.0(3) . 8_665
O7W Cs6 C15 85.6(4) . 3_655
O32 Cs6 C15 136.8(2) 8_665 3_655
O52 Cs6 C15 74.1(2) . 3_655
O13 Cs6 C15 78.0(2) 3_655 3_655
O6W Cs6 C15 157.6(2) . 3_655
O33 Cs6 C15 125.8(3) 8_665 3_655
O53 Cs6 C15 77.3(2) . 3_655
O1W Cs6 C15 110.4(4) 8_665 3_655
O7W Cs6 C17 62.7(5) . 3_655
O32 Cs6 C17 109.6(2) 8_665 3_655
O52 Cs6 C17 112.2(2) . 3_655
O13 Cs6 C17 78.3(2) 3_655 3_655
O6W Cs6 C17 153.5(2) . 3_655
O33 Cs6 C17 88.3(2) 8_665 3_655
O53 Cs6 C17 102.0(2) . 3_655
O1W Cs6 C17 123.3(3) 8_665 3_655
C15 Cs6 C17 38.0(3) 3_655 3_655
O7W Cs6 C16 64.5(4) . 3_655
O32 Cs6 C16 130.9(2) 8_665 3_655
O52 Cs6 C16 93.5(3) . 3_655
O13 Cs6 C16 88.5(2) 3_655 3_655
O6W Cs6 C16 153.1(2) . 3_655
O33 Cs6 C16 104.4(3) 8_665 3_655
O53 Cs6 C16 81.7(2) . 3_655
O1W Cs6 C16 128.9(4) 8_665 3_655
C15 Cs6 C16 22.5(3) 3_655 3_655
C17 Cs6 C16 21.3(3) 3_655 3_655
O7W Cs6 C31 89.7(5) . 8_665
O32 Cs6 C31 18.18(19) 8_665 8_665
O52 Cs6 C31 142.7(2) . 8_665
O13 Cs6 C31 66.3(2) 3_655 8_665
O6W Cs6 C31 77.1(2) . 8_665
O33 Cs6 C31 38.6(2) 8_665 8_665
O53 Cs6 C31 154.39(19) . 8_665
O1W Cs6 C31 71.7(3) 8_665 8_665
C15 Cs6 C31 125.1(2) 3_655 8_665
C17 Cs6 C31 92.9(2) 3_655 8_665
C16 Cs6 C31 114.2(3) 3_655 8_665
C1 O1 Pd1 114.5(7) . .
C1 O2 Cs3 108.6(8) . .
C2 O3 Cs1 136.8(7) . .
C2 O3 Cs2 119.0(7) . .
Cs1 O3 Cs2 87.28(19) . .
C2 O3 Cs3 109.9(6) . .
Cs1 O3 Cs3 99.41(19) . .
Cs2 O3 Cs3 96.32(19) . .
O2 C1 O1 125.5(11) . .
O2 C1 C2 120.2(10) . .
O1 C1 C2 114.1(9) . .
O2 C1 Cs3 53.4(7) . .
O1 C1 Cs3 138.5(8) . .
C2 C1 Cs3 80.7(6) . .
O3 C2 N1 129.4(9) . .
O3 C2 C1 117.5(9) . .
N1 C2 C1 113.1(9) . .
O3 C2 Cs2 44.5(6) . .
N1 C2 Cs2 130.3(6) . .
C1 C2 Cs2 96.0(6) . .
O3 C2 Cs3 52.5(5) . .
N1 C2 Cs3 148.5(7) . .
C1 C2 Cs3 75.5(5) . .
Cs2 C2 Cs3 75.63(18) . .
C2 N1 C3 115.1(7) . .
C2 N1 Pd1 115.5(6) . .
C3 N1 Pd1 129.2(5) . .
C4 C3 C8 120.8(9) . .
C4 C3 N1 120.1(8) . .
C8 C3 N1 119.0(8) . .
C4 C3 Cs1 70.8(5) . .
C8 C3 Cs1 88.0(5) . .
N1 C3 Cs1 110.4(5) . .
C3 C4 C5 119.1(9) . .
C3 C4 C10 121.0(9) . .
C5 C4 C10 119.9(9) . .
C3 C4 Cs1 87.1(5) . .
C5 C4 Cs1 82.0(6) . .
C10 C4 Cs1 100.5(6) . .
C6 C5 C4 120.3(9) . .
C6 C5 Cs1 86.4(6) . .
C4 C5 Cs1 74.9(5) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
Cs1 C5 H5 109.0 . .
C7 C6 C5 120.4(9) . .
C7 C6 Cs1 86.6(6) . .
C5 C6 Cs1 71.7(6) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
Cs1 C6 H6 112.1 . .
C6 C7 C8 120.5(10) . .
C6 C7 Cs1 72.8(6) . .
C8 C7 Cs1 78.8(6) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
Cs1 C7 H7 119.6 . .
C7 C8 C3 118.6(9) . .
C7 C8 C9 121.2(9) . .
C3 C8 C9 120.1(10) . .
C7 C8 Cs1 80.4(5) . .
C3 C8 Cs1 70.5(5) . .
C9 C8 Cs1 117.0(7) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C4 C10 H10A 109.5 . .
C4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C11 O11 Pd1 112.7(6) . .
C11 O12 Cs2 122.4(7) . 6_656
C11 O12 Cs4 121.6(7) . 6_656
Cs2 O12 Cs4 108.4(2) 6_656 6_656
C12 O13 Cs6 137.0(6) . 3_645
C12 O13 Cs2 107.1(6) . 6_656
Cs6 O13 Cs2 112.2(2) 3_645 6_656
O12 C11 O11 121.3(10) . .
O12 C11 C12 121.1(10) . .
O11 C11 C12 117.6(8) . .
O12 C11 Cs4 42.0(5) . 6_656
O11 C11 Cs4 100.6(6) . 6_656
C12 C11 Cs4 125.0(6) . 6_656
O12 C11 Cs2 41.3(6) . 6_656
O11 C11 Cs2 148.2(7) . 6_656
C12 C11 Cs2 86.3(5) . 6_656
Cs4 C11 Cs2 78.88(18) 6_656 6_656
O13 C12 N11 126.4(9) . .
O13 C12 C11 119.4(8) . .
N11 C12 C11 114.2(8) . .
C12 N11 C13 116.9(7) . .
C12 N11 Pd1 113.5(6) . .
C13 N11 Pd1 129.1(6) . .
C14 C13 C18 120.9(9) . .
C14 C13 N11 119.9(8) . .
C18 C13 N11 119.2(8) . .
C14 C13 Cs6 76.8(5) . 3_645
C18 C13 Cs6 78.0(5) . 3_645
N11 C13 Cs6 114.8(5) . 3_645
C15 C14 C13 119.9(10) . .
C15 C14 C20 119.3(10) . .
C13 C14 C20 120.8(9) . .
C15 C14 Cs6 77.7(6) . 3_645
C13 C14 Cs6 81.7(5) . 3_645
C20 C14 Cs6 108.9(6) . 3_645
C14 C15 C16 120.2(10) . .
C14 C15 Cs6 80.8(6) . 3_645
C16 C15 Cs6 79.6(7) . 3_645
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
Cs6 C15 H15 110.0 3_645 .
C17 C16 C15 117.7(11) . .
C17 C16 Cs6 79.0(7) . 3_645
C15 C16 Cs6 77.9(7) . 3_645
C17 C16 H16 121.2 . .
C15 C16 H16 121.2 . .
Cs6 C16 H16 112.7 3_645 .
C16 C17 C18 123.3(11) . .
C16 C17 Cs6 79.6(6) . 3_645
C18 C17 Cs6 81.4(6) . 3_645
C16 C17 H17 118.3 . .
C18 C17 H17 118.3 . .
Cs6 C17 H17 110.3 3_645 .
C17 C18 C13 117.9(9) . .
C17 C18 C19 122.2(9) . .
C13 C18 C19 119.9(9) . .
C17 C18 Cs6 77.1(6) . 3_645
C13 C18 Cs6 80.5(5) . 3_645
C19 C18 Cs6 110.1(6) . 3_645
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C14 C20 H20A 109.5 . .
C14 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C14 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C21 O21 Pd2 114.0(6) . .
C21 O21 Cs5 102.0(5) . 7_565
Pd2 O21 Cs5 143.8(3) . 7_565
C21 O22 Cs3 122.9(6) . 7_565
C21 O22 Cs4 136.6(6) . 7_565
Cs3 O22 Cs4 92.97(17) 7_565 7_565
C21 O22 Cs5 94.0(6) . 7_565
Cs3 O22 Cs5 108.7(2) 7_565 7_565
Cs4 O22 Cs5 96.5(2) 7_565 7_565
O22 C21 O21 123.2(9) . .
O22 C21 C22 120.0(9) . .
O21 C21 C22 116.8(7) . .
O22 C21 Cs5 65.9(6) . 7_565
O21 C21 Cs5 57.4(5) . 7_565
C22 C21 Cs5 173.2(6) . 7_565
O22 C21 Cs3 41.6(5) . 7_565
O21 C21 Cs3 132.9(6) . 7_565
C22 C21 Cs3 95.5(5) . 7_565
Cs5 C21 Cs3 87.34(19) 7_565 7_565
O23 C22 N21 126.2(9) . .
O23 C22 C21 120.7(8) . .
N21 C22 C21 113.2(8) . .
C22 N21 C23 119.1(8) . .
C22 N21 Pd2 113.3(6) . .
C23 N21 Pd2 127.5(6) . .
C24 C23 C28 123.0(10) . .
C24 C23 N21 118.1(9) . .
C28 C23 N21 118.9(10) . .
C24 C23 Cs2 78.1(5) . .
C28 C23 Cs2 74.7(5) . .
N21 C23 Cs2 118.0(5) . .
C23 C24 C25 114.2(11) . .
C23 C24 C30 124.3(9) . .
C25 C24 C30 121.5(12) . .
C23 C24 Cs2 80.5(6) . .
C25 C24 Cs2 69.7(6) . .
C30 C24 Cs2 118.8(7) . .
C26 C25 C24 120.6(12) . .
C26 C25 Cs2 75.9(7) . .
C24 C25 Cs2 87.5(6) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
Cs2 C25 H25 106.8 . .
C27 C26 C25 121.3(12) . .
C27 C26 Cs2 80.7(8) . .
C25 C26 Cs2 81.0(7) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
Cs2 C26 H26 108.9 . .
C26 C27 C28 123.1(12) . .
C26 C27 Cs2 78.2(8) . .
C28 C27 Cs2 86.4(6) . .
C26 C27 H27 118.5 . .
C28 C27 H27 118.5 . .
Cs2 C27 H27 106.3 . .
C27 C28 C23 117.6(11) . .
C27 C28 C29 125.4(11) . .
C23 C28 C29 117.0(10) . .
C27 C28 Cs2 71.4(6) . .
C23 C28 Cs2 83.7(6) . .
C29 C28 Cs2 115.3(8) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C24 C30 H30A 109.5 . .
C24 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C24 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C31 O31 Pd2 114.4(6) . .
C31 O31 Cs2 104.8(5) . .
Pd2 O31 Cs2 140.7(3) . .
C31 O32 Cs6 110.8(6) . 8_655
C31 O32 Cs1 155.9(6) . .
Cs6 O32 Cs1 92.57(16) 8_655 .
C31 O32 Cs2 93.3(6) . .
Cs6 O32 Cs2 118.8(2) 8_655 .
Cs1 O32 Cs2 79.78(18) . .
C32 O33 Cs6 103.6(6) . 8_655
O32 C31 O31 121.6(10) . .
O32 C31 C32 121.9(9) . .
O31 C31 C32 116.3(7) . .
O32 C31 Cs2 66.8(6) . .
O31 C31 Cs2 55.0(5) . .
C32 C31 Cs2 171.3(6) . .
O32 C31 Cs6 51.0(5) . 8_655
O31 C31 Cs6 136.6(6) . 8_655
C32 C31 Cs6 88.7(5) . 8_655
Cs2 C31 Cs6 97.8(2) . 8_655
O33 C32 N31 128.5(10) . .
O33 C32 C31 118.8(8) . .
N31 C32 C31 112.6(8) . .
C32 N31 C33 118.9(8) . .
C32 N31 Pd2 114.3(6) . .
C33 N31 Pd2 126.8(6) . .
C38 C33 C34 121.3(9) . .
C38 C33 N31 119.4(9) . .
C34 C33 N31 119.2(9) . .
C38 C33 Cs5 78.3(5) . 7_565
C34 C33 Cs5 72.2(5) . 7_565
N31 C33 Cs5 118.3(5) . 7_565
C35 C34 C33 118.6(12) . .
C35 C34 C40 120.7(13) . .
C33 C34 C40 120.7(11) . .
C35 C34 Cs5 71.1(6) . 7_565
C33 C34 Cs5 86.5(5) . 7_565
C40 C34 Cs5 114.7(8) . 7_565
C36 C35 C34 119.2(13) . .
C36 C35 Cs5 76.7(7) . 7_565
C34 C35 Cs5 86.8(6) . 7_565
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
Cs5 C35 H35 106.4 7_565 .
C37 C36 C35 120.9(11) . .
C37 C36 Cs5 86.6(7) . 7_565
C35 C36 Cs5 80.3(7) . 7_565
C37 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
Cs5 C36 H36 103.3 7_565 .
C36 C37 C38 121.3(12) . .
C36 C37 Cs5 71.5(7) . 7_565
C38 C37 Cs5 87.6(6) . 7_565
C36 C37 H37 119.3 . .
C38 C37 H37 119.3 . .
Cs5 C37 H37 111.5 7_565 .
C33 C38 C37 118.7(11) . .
C33 C38 C39 121.0(9) . .
C37 C38 C39 120.3(11) . .
C33 C38 Cs5 81.3(5) . 7_565
C37 C38 Cs5 71.3(6) . 7_565
C39 C38 Cs5 118.6(7) . 7_565
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C34 C40 H40A 109.5 . .
C34 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C34 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C41 O41 Pd3 114.6(6) . .
C41 O42 Cs1 133.4(6) . 8_665
C41 O42 Cs5 112.3(6) . .
Cs1 O42 Cs5 93.28(16) 8_665 .
C42 O43 Cs4 134.8(6) . .
C42 O43 Cs5 118.0(6) . .
Cs4 O43 Cs5 99.32(19) . .
O42 C41 O41 123.5(9) . .
O42 C41 C42 121.3(8) . .
O41 C41 C42 115.3(7) . .
O42 C41 Cs1 33.9(5) . 8_665
O41 C41 Cs1 121.9(6) . 8_665
C42 C41 Cs1 111.1(5) . 8_665
O43 C42 N41 127.2(8) . .
O43 C42 C41 118.4(8) . .
N41 C42 C41 114.3(7) . .
C42 N41 C43 119.9(7) . .
C42 N41 Pd3 114.3(6) . .
C43 N41 Pd3 125.5(5) . .
C44 C43 C48 123.8(10) . .
C44 C43 N41 119.0(10) . .
C48 C43 N41 117.3(9) . .
C44 C43 Cs4 86.4(6) . .
C48 C43 Cs4 74.8(5) . .
N41 C43 Cs4 108.9(5) . .
C43 C44 C45 115.1(14) . .
C43 C44 C50 124.2(11) . .
C45 C44 C50 120.7(14) . .
C43 C44 Cs4 72.9(6) . .
C45 C44 Cs4 77.6(7) . .
C50 C44 Cs4 119.4(8) . .
C46 C45 C44 119.1(14) . .
C46 C45 Cs4 74.1(9) . .
C44 C45 Cs4 79.5(7) . .
C46 C45 H45 120.5 . .
C44 C45 H45 120.5 . .
Cs4 C45 H45 116.8 . .
C47 C46 C45 123.3(14) . .
C47 C46 Cs4 76.1(9) . .
C45 C46 Cs4 85.0(8) . .
C47 C46 H46 118.3 . .
C45 C46 H46 118.3 . .
Cs4 C46 H46 110.2 . .
C46 C47 C48 119.6(15) . .
C46 C47 Cs4 82.3(8) . .
C48 C47 Cs4 77.8(7) . .
C46 C47 H47 120.2 . .
C48 C47 H47 120.2 . .
Cs4 C47 H47 110.1 . .
C47 C48 C43 119.1(13) . .
C47 C48 C49 120.6(13) . .
C43 C48 C49 120.3(10) . .
C47 C48 Cs4 80.0(7) . .
C43 C48 Cs4 82.4(6) . .
C49 C48 Cs4 106.0(7) . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C44 C50 H50A 109.5 . .
C44 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C44 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C51 O51 Pd4 114.3(5) . .
C51 O52 Cs6 115.3(6) . .
C51 O52 Cs5 106.4(6) . .
Cs6 O52 Cs5 88.47(17) . .
C52 O53 Cs5 109.4(5) . .
C52 O53 Cs3 129.8(6) . .
Cs5 O53 Cs3 104.0(2) . .
C52 O53 Cs6 102.6(6) . .
Cs5 O53 Cs6 82.53(15) . .
Cs3 O53 Cs6 118.20(18) . .
O52 C51 O51 123.5(9) . .
O52 C51 C52 120.6(8) . .
O51 C51 C52 115.8(7) . .
O52 C51 Cs5 55.8(5) . .
O51 C51 Cs5 141.2(6) . .
C52 C51 Cs5 77.9(5) . .
O52 C51 Cs6 48.1(5) . .
O51 C51 Cs6 140.8(6) . .
C52 C51 Cs6 86.1(5) . .
Cs5 C51 Cs6 72.00(15) . .
O53 C52 N51 128.3(8) . .
O53 C52 C51 119.3(8) . .
N51 C52 C51 112.4(7) . .
O53 C52 Cs5 52.8(5) . .
N51 C52 Cs5 142.1(6) . .
C51 C52 Cs5 78.4(5) . .
C52 N51 C53 120.2(7) . .
C52 N51 Pd4 115.9(6) . .
C53 N51 Pd4 123.6(5) . .
C54 C53 C58 122.7(8) . .
C54 C53 N51 119.8(8) . .
C58 C53 N51 117.4(8) . .
C54 C53 Cs3 81.9(5) . .
C58 C53 Cs3 76.3(5) . .
N51 C53 Cs3 114.6(5) . .
C53 C54 C55 117.3(9) . .
C53 C54 C60 123.2(9) . .
C55 C54 C60 119.5(10) . .
C53 C54 Cs3 76.5(5) . .
C55 C54 Cs3 78.8(6) . .
C60 C54 Cs3 114.5(8) . .
C56 C55 C54 122.3(10) . .
C56 C55 Cs3 77.2(7) . .
C54 C55 Cs3 79.3(6) . .
C56 C55 H55 118.9 . .
C54 C55 H55 118.9 . .
Cs3 C55 H55 114.9 . .
C55 C56 C57 119.3(9) . .
C55 C56 Cs3 81.5(6) . .
C57 C56 Cs3 75.5(6) . .
C55 C56 H56 120.3 . .
C57 C56 H56 120.3 . .
Cs3 C56 H56 113.3 . .
C58 C57 C56 120.8(9) . .
C58 C57 Cs3 79.4(5) . .
C56 C57 Cs3 82.2(6) . .
C58 C57 H57 119.6 . .
C56 C57 H57 119.6 . .
Cs3 C57 H57 108.9 . .
C57 C58 C53 117.6(9) . .
C57 C58 C59 121.3(9) . .
C53 C58 C59 121.1(9) . .
C57 C58 Cs3 78.1(5) . .
C53 C58 Cs3 81.2(5) . .
C59 C58 Cs3 110.9(6) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C54 C60 H60A 109.5 . .
C54 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C54 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O1WA O1W Cs1 110(3) . .
O1WA O1W Cs2 61(2) . .
Cs1 O1W Cs2 88.7(5) . .
O1WA O1W Cs6 156(2) . 8_655
Cs1 O1W Cs6 89.1(7) . 8_655
Cs2 O1W Cs6 105.9(5) . 8_655
O1W O1WA Cs2 103(3) . .
O1W O1WA Cs1 54(2) . .
Cs2 O1WA Cs1 87.4(8) . .
O1W O1WA Cs4 150(3) . .
Cs2 O1WA Cs4 91.5(10) . .
Cs1 O1WA Cs4 154.1(12) . .
Cs1 O2W Cs3 96.0(3) . .
Cs4 O3W Cs3 90.8(3) . .
Cs4 O3W Cs2 98.0(3) . .
Cs3 O3W Cs2 92.7(3) . .
Cs1 O6W Cs5 98.2(2) 8_665 .
Cs1 O6W Cs6 89.5(2) 8_665 .
Cs5 O6W Cs6 87.89(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 1.987(7) .
Pd1 O1 2.003(7) .
Pd1 O11 2.020(7) .
Pd1 N11 2.025(7) .
Pd2 O31 1.988(5) .
Pd2 O21 1.997(6) .
Pd2 N31 2.008(7) .
Pd2 N21 2.008(7) .
Pd3 O41 2.015(6) .
Pd3 O41 2.015(6) 5_566
Pd3 N41 2.016(7) .
Pd3 N41 2.016(7) 5_566
Pd4 O51 2.004(6) 5_666
Pd4 O51 2.005(6) .
Pd4 N51 2.013(7) .
Pd4 N51 2.013(7) 5_666
Cs1 O1W 2.617(19) .
Cs1 O3 2.965(8) .
Cs1 O42 2.993(7) 8_655
Cs1 O6W 3.028(9) 8_655
Cs1 O1WA 3.04(4) .
Cs1 O2W 3.070(14) .
Cs1 O32 3.098(6) .
Cs1 C4 3.432(9) .
Cs1 C5 3.521(10) .
Cs1 C3 3.629(8) .
Cs1 C6 3.701(10) .
Cs1 C8 3.848(9) .
Cs2 O1WA 2.93(3) .
Cs2 O12 2.944(8) 6_556
Cs2 O3 3.015(8) .
Cs2 O31 3.068(6) .
Cs2 O3W 3.246(13) .
Cs2 O1W 3.250(19) .
Cs2 O32 3.332(8) .
Cs2 O13 3.409(8) 6_556
Cs2 C26 3.461(13) .
Cs2 C27 3.489(12) .
Cs2 C25 3.525(11) .
Cs2 C31 3.620(11) .
Cs3 O22 3.055(7) 7_566
Cs3 O2 3.172(9) .
Cs3 O3W 3.178(9) .
Cs3 O3 3.220(7) .
Cs3 O2W 3.277(15) .
Cs3 O53 3.331(7) .
Cs3 C57 3.576(10) .
Cs3 C58 3.592(9) .
Cs3 C53 3.653(8) .
Cs3 C56 3.660(10) .
Cs3 C55 3.712(12) .
Cs3 C54 3.719(9) .
Cs4 O12 2.956(8) 6_556
Cs4 O43 3.001(7) .
Cs4 O3W 3.091(10) .
Cs4 O22 3.102(7) 7_566
Cs4 O5W 3.191(15) .
Cs4 C48 3.526(10) .
Cs4 C47 3.553(13) .
Cs4 O4W 3.585(8) .
Cs4 C43 3.621(9) .
Cs4 C46 3.626(14) .
Cs4 O1WA 3.71(4) .
Cs4 C45 3.756(14) .
Cs5 O21 3.081(6) 7_566
Cs5 O6W 3.147(7) .
Cs5 O53 3.194(7) .
Cs5 O43 3.237(7) .
Cs5 O52 3.266(7) .
Cs5 O22 3.271(8) 7_566
Cs5 O42 3.417(7) .
Cs5 C36 3.482(12) 7_566
Cs5 C35 3.527(12) 7_566
Cs5 C21 3.575(10) 7_566
Cs5 C37 3.664(11) 7_566
Cs5 C34 3.723(10) 7_566
Cs6 O7W 3.07(2) .
Cs6 O32 3.082(7) 8_665
Cs6 O52 3.158(7) .
Cs6 O13 3.245(8) 3_655
Cs6 O6W 3.309(7) .
Cs6 O33 3.503(8) 8_665
Cs6 O53 3.586(8) .
Cs6 O1W 3.66(2) 8_665
Cs6 C15 3.674(12) 3_655
Cs6 C17 3.688(10) 3_655
Cs6 C16 3.696(12) 3_655
Cs6 C31 3.706(9) 8_665
O1 C1 1.312(13) .
O2 C1 1.218(13) .
O3 C2 1.225(11) .
C1 C2 1.560(15) .
C2 N1 1.319(12) .
N1 C3 1.446(11) .
C3 C4 1.367(13) .
C3 C8 1.411(12) .
C4 C5 1.398(15) .
C4 C10 1.526(14) .
C5 C6 1.385(15) .
C5 H5 0.9300 .
C6 C7 1.362(15) .
C6 H6 0.9300 .
C7 C8 1.395(15) .
C7 H7 0.9300 .
C8 C9 1.476(14) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
O11 C11 1.262(12) .
O12 C11 1.251(11) .
O12 Cs2 2.944(8) 6_656
O12 Cs4 2.956(8) 6_656
O13 C12 1.261(11) .
O13 Cs6 3.245(8) 3_645
O13 Cs2 3.409(8) 6_656
C11 C12 1.518(15) .
C11 Cs4 3.764(9) 6_656
C11 Cs2 3.766(10) 6_656
C12 N11 1.294(11) .
N11 C13 1.427(12) .
C13 C14 1.394(13) .
C13 C18 1.399(13) .
C13 Cs6 3.773(8) 3_645
C14 C15 1.379(16) .
C14 C20 1.531(14) .
C14 Cs6 3.712(9) 3_645
C15 C16 1.435(18) .
C15 Cs6 3.674(12) 3_645
C15 H15 0.9300 .
C16 C17 1.367(17) .
C16 Cs6 3.696(12) 3_645
C16 H16 0.9300 .
C17 C18 1.389(14) .
C17 Cs6 3.688(10) 3_645
C17 H17 0.9300 .
C18 C19 1.508(14) .
C18 Cs6 3.742(9) 3_645
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
O21 C21 1.281(11) .
O21 Cs5 3.081(6) 7_565
O22 C21 1.232(10) .
O22 Cs3 3.055(7) 7_565
O22 Cs4 3.102(7) 7_565
O22 Cs5 3.271(8) 7_565
O23 C22 1.270(12) .
C21 C22 1.539(14) .
C21 Cs5 3.575(10) 7_565
C21 Cs3 3.865(9) 7_565
C22 N21 1.340(11) .
N21 C23 1.445(12) .
C23 C24 1.395(15) .
C23 C28 1.402(14) .
C24 C25 1.456(15) .
C24 C30 1.483(16) .
C25 C26 1.396(19) .
C25 H25 0.9300 .
C26 C27 1.274(18) .
C26 H26 0.9300 .
C27 C28 1.390(15) .
C27 H27 0.9300 .
C28 C29 1.537(18) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
O31 C31 1.290(12) .
O32 C31 1.237(11) .
O32 Cs6 3.082(7) 8_655
O33 C32 1.235(11) .
O33 Cs6 3.503(8) 8_655
C31 C32 1.532(14) .
C31 Cs6 3.706(9) 8_655
C32 N31 1.328(11) .
N31 C33 1.428(12) .
C33 C38 1.380(14) .
C33 C34 1.417(15) .
C33 Cs5 3.902(8) 7_565
C34 C35 1.405(16) .
C34 C40 1.542(19) .
C34 Cs5 3.723(10) 7_565
C35 C36 1.40(2) .
C35 Cs5 3.527(12) 7_565
C35 H35 0.9300 .
C36 C37 1.368(18) .
C36 Cs5 3.482(12) 7_565
C36 H36 0.9300 .
C37 C38 1.390(15) .
C37 Cs5 3.664(11) 7_565
C37 H37 0.9300 .
C38 C39 1.488(17) .
C38 Cs5 3.864(9) 7_565
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
O41 C41 1.307(10) .
O42 C41 1.186(10) .
O42 Cs1 2.993(7) 8_665
O43 C42 1.247(10) .
C41 C42 1.523(13) .
C41 Cs1 3.905(9) 8_665
C42 N41 1.327(11) .
N41 C43 1.428(12) .
C43 C44 1.337(17) .
C43 C48 1.413(16) .
C44 C45 1.50(2) .
C44 C50 1.56(2) .
C45 C46 1.35(2) .
C45 H45 0.9300 .
C46 C47 1.35(2) .
C46 H46 0.9300 .
C47 C48 1.365(17) .
C47 H47 0.9300 .
C48 C49 1.527(18) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
O51 C51 1.312(11) .
O52 C51 1.211(10) .
O53 C52 1.228(10) .
C51 C52 1.550(13) .
C52 N51 1.316(11) .
N51 C53 1.434(11) .
C53 C54 1.382(13) .
C53 C58 1.415(13) .
C54 C55 1.406(15) .
C54 C60 1.490(15) .
C55 C56 1.369(15) .
C55 H55 0.9300 .
C56 C57 1.406(15) .
C56 H56 0.9300 .
C57 C58 1.397(14) .
C57 H57 0.9300 .
C58 C59 1.515(14) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
O1W O1WA 0.89(3) .
O1W Cs6 3.66(2) 8_655
O6W Cs1 3.028(9) 8_665
