#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/22/7012252.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_7012252
loop_
_publ_author_name
'Alajarín, Mateo'
'López-Leonardo, Carmen'
'Llamas-Lorente, Pilar'
'Bautista, Delia'
'Jones, Peter G.'
_publ_section_title
;
 Synthesis and molecular structure of a new class of bi- and
 ter-dentate palladium complexes with iminophosphorane containing
 ligandsElectronic supplementary information (ESI) available: ligand
 synthesis details. See http://www.rsc.org/suppdata/dt/b2/b209242e/
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              426
_journal_paper_doi               10.1039/b209242e
_journal_year                    2003
_chemical_formula_sum            'C95 H108 Cl16 N6 O4 P4 Pd3'
_chemical_formula_weight         2408.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.293(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.316(2)
_cell_length_b                   25.460(3)
_cell_length_c                   36.865(4)
_cell_measurement_reflns_used    6707
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.2
_cell_volume                     20540(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- & φ-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            277026
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9776
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.327
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2306
_refine_ls_number_reflns         50104
_refine_ls_number_restraints     1858
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²+78.1393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                31886
_reflns_number_total             50104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209242e.txt
_cod_data_source_block           5b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7012252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.132941(15) 1.036772(13) -0.126737(9) 0.01913(7) Uani 1 1 d . . .
Pd2 Pd 0.367202(15) 0.707164(14) 0.132363(9) 0.02078(8) Uani 1 1 d . . .
Pd3 Pd 0.623492(16) 0.786032(14) -0.126556(9) 0.02195(8) Uani 1 1 d . . .
Pd4 Pd 0.504899(16) 0.746772(15) 0.007560(10) 0.02462(8) Uani 1 1 d . . .
Pd5 Pd 0.613397(17) 0.955296(14) 0.368413(9) 0.02423(8) Uani 1 1 d . . .
Pd6 Pd 0.0000 0.0000 0.0000 0.02398(11) Uani 1 2 d S . .
Pd7 Pd 0.0000 0.5000 0.0000 0.02462(11) Uani 1 2 d S . .
P11 P 0.13067(5) 0.91676(5) -0.12382(3) 0.0217(2) Uani 1 1 d U . .
P12 P 0.03108(5) 1.10870(5) -0.10730(3) 0.0210(2) Uani 1 1 d U . .
P21 P 0.46337(6) 0.62933(5) 0.11324(3) 0.0250(3) Uani 1 1 d U . .
P22 P 0.37869(5) 0.82503(5) 0.13440(3) 0.0239(2) Uani 1 1 d U . .
P31 P 0.62816(6) 0.66754(5) -0.12694(3) 0.0238(2) Uani 1 1 d U . .
P32 P 0.52035(5) 0.85577(5) -0.10607(3) 0.0223(2) Uani 1 1 d U . .
P51 P 0.51177(6) 0.88338(5) 0.38885(3) 0.0270(3) Uani 1 1 d U . .
P52 P 0.61357(5) 1.07307(5) 0.36691(3) 0.0224(2) Uani 1 1 d U . .
Cl1 Cl 0.49582(6) 0.66197(5) -0.01549(4) 0.0352(3) Uani 1 1 d . . .
Cl2 Cl 0.60104(6) 0.72805(5) 0.04124(4) 0.0343(3) Uani 1 1 d . . .
Cl3 Cl 0.51426(6) 0.83192(5) 0.02945(3) 0.0330(3) Uani 1 1 d . . .
Cl4 Cl 0.40885(5) 0.76617(5) -0.02593(3) 0.0308(3) Uani 1 1 d . . .
Cl6 Cl 0.09447(6) -0.02333(5) 0.03400(3) 0.0331(3) Uani 1 1 d . . .
Cl7 Cl 0.01157(6) 0.08415(5) 0.02397(3) 0.0327(3) Uani 1 1 d . . .
Cl8 Cl 0.01212(6) 0.58386(5) 0.02435(3) 0.0325(3) Uani 1 1 d . . .
Cl11 Cl 0.11828(5) 1.04635(5) -0.18989(3) 0.0265(2) Uani 1 1 d . . .
Cl21 Cl 0.38237(5) 0.69869(5) 0.19557(3) 0.0266(2) Uani 1 1 d . . .
Cl31 Cl 0.60664(6) 0.79449(5) -0.18978(3) 0.0307(3) Uani 1 1 d . . .
Cl51 Cl 0.59410(6) 0.94997(5) 0.30508(3) 0.0319(3) Uani 1 1 d . . .
N11 N 0.17310(17) 0.96500(14) -0.13168(10) 0.0218(8) Uani 1 1 d U . .
N12 N 0.09443(17) 1.10957(15) -0.12265(10) 0.0219(8) Uani 1 1 d U . .
N13 N 0.14888(16) 1.02567(15) -0.06850(10) 0.0201(7) Uani 1 1 d U . .
N21 N 0.40004(17) 0.63194(15) 0.12804(10) 0.0247(8) Uani 1 1 d U . .
N22 N 0.32906(17) 0.77990(15) 0.13701(10) 0.0227(8) Uani 1 1 d U . .
N23 N 0.35437(16) 0.72039(15) 0.07460(10) 0.0199(7) Uani 1 1 d U . .
N31 N 0.67022(17) 0.71750(15) -0.13144(10) 0.0241(8) Uani 1 1 d U . .
N32 N 0.58258(17) 0.85720(15) -0.12209(10) 0.0237(8) Uani 1 1 d U . .
N33 N 0.63902(16) 0.77264(15) -0.06847(10) 0.0211(8) Uani 1 1 d U . .
N51 N 0.5726(2) 0.88298(16) 0.37220(11) 0.0302(9) Uani 1 1 d U . .
N52 N 0.65821(17) 1.02433(15) 0.36431(10) 0.0246(8) Uani 1 1 d U . .
N53 N 0.62905(17) 0.96747(15) 0.42656(10) 0.0239(8) Uani 1 1 d U . .
C11 C 0.2160(2) 1.0382(2) -0.05536(13) 0.0263(10) Uani 1 1 d U . .
H11A H 0.2402 1.0137 -0.0676 0.032 Uiso 1 1 calc R . .
H11B H 0.2236 1.0741 -0.0638 0.032 Uiso 1 1 calc R . .
C12 C 0.2396(2) 1.0353(2) -0.01401(15) 0.0391(13) Uani 1 1 d U . .
H12A H 0.2368 0.9986 -0.0055 0.047 Uiso 1 1 calc R . .
H12B H 0.2142 1.0576 -0.0011 0.047 Uiso 1 1 calc R . .
C13 C 0.3054(3) 1.0535(3) -0.00453(19) 0.0566(18) Uani 1 1 d U . .
H13A H 0.3201 1.0514 0.0223 0.068 Uiso 1 1 calc R . .
H13B H 0.3081 1.0899 -0.0127 0.068 Uiso 1 1 calc R . .
H13C H 0.3307 1.0310 -0.0171 0.068 Uiso 1 1 calc R . .
C14 C 0.1366(2) 0.96984(18) -0.05806(13) 0.0261(10) Uani 1 1 d U . .
H14A H 0.1194 0.9706 -0.0352 0.031 Uiso 1 1 calc R . .
H14B H 0.1759 0.9507 -0.0523 0.031 Uiso 1 1 calc R . .
C15 C 0.0929(2) 0.93939(19) -0.08768(12) 0.0244(9) Uani 1 1 d U . .
H15A H 0.0581 0.9623 -0.0986 0.029 Uiso 1 1 calc R . .
H15B H 0.0764 0.9088 -0.0762 0.029 Uiso 1 1 calc R . .
C16 C 0.1130(2) 1.06305(18) -0.04983(12) 0.0224(9) Uani 1 1 d U . .
H16A H 0.1307 1.0986 -0.0501 0.027 Uiso 1 1 calc R . .
H16B H 0.1165 1.0524 -0.0237 0.027 Uiso 1 1 calc R . .
C17 C 0.0455(2) 1.06518(19) -0.06819(13) 0.0251(10) Uani 1 1 d U . .
H17A H 0.0214 1.0770 -0.0498 0.030 Uiso 1 1 calc R . .
H17B H 0.0315 1.0294 -0.0764 0.030 Uiso 1 1 calc R . .
C21 C 0.2872(2) 0.71217(19) 0.05956(12) 0.0249(10) Uani 1 1 d U . .
H21A H 0.2639 0.7363 0.0726 0.030 Uiso 1 1 calc R . .
H21B H 0.2765 0.6759 0.0655 0.030 Uiso 1 1 calc R . .
C22 C 0.2665(2) 0.7207(2) 0.01804(13) 0.0308(11) Uani 1 1 d U . .
H22A H 0.2689 0.7585 0.0122 0.037 Uiso 1 1 calc R . .
H22B H 0.2939 0.7013 0.0046 0.037 Uiso 1 1 calc R . .
C23 C 0.2012(2) 0.7015(2) 0.00543(15) 0.0394(13) Uani 1 1 d U . .
H23A H 0.1885 0.7071 -0.0213 0.047 Uiso 1 1 calc R . .
H23B H 0.1741 0.7210 0.0185 0.047 Uiso 1 1 calc R . .
H23C H 0.1991 0.6639 0.0109 0.047 Uiso 1 1 calc R . .
C24 C 0.3889(2) 0.68228(19) 0.05558(12) 0.0255(10) Uani 1 1 d U . .
H24A H 0.3883 0.6949 0.0301 0.031 Uiso 1 1 calc R . .
H24B H 0.3677 0.6479 0.0538 0.031 Uiso 1 1 calc R . .
C25 C 0.4548(2) 0.6744(2) 0.07490(13) 0.0286(10) Uani 1 1 d U . .
H25A H 0.4724 0.7087 0.0840 0.034 Uiso 1 1 calc R . .
H25B H 0.4785 0.6610 0.0567 0.034 Uiso 1 1 calc R . .
C26 C 0.3722(2) 0.77609(18) 0.06687(12) 0.0240(9) Uani 1 1 d U . .
H26A H 0.3348 0.7979 0.0615 0.029 Uiso 1 1 calc R . .
H26B H 0.3905 0.7760 0.0445 0.029 Uiso 1 1 calc R . .
C27 C 0.4176(2) 0.80163(19) 0.09875(13) 0.0272(10) Uani 1 1 d U . .
H27A H 0.4384 0.8314 0.0891 0.033 Uiso 1 1 calc R . .
H27B H 0.4492 0.7756 0.1095 0.033 Uiso 1 1 calc R . .
C31 C 0.7058(2) 0.7842(2) -0.05440(13) 0.0284(10) Uani 1 1 d U . .
H31A H 0.7141 0.8204 -0.0618 0.034 Uiso 1 1 calc R . .
H31B H 0.7301 0.7602 -0.0670 0.034 Uiso 1 1 calc R . .
C32 C 0.7289(2) 0.7790(2) -0.01263(14) 0.0352(12) Uani 1 1 d U . .
H32A H 0.7041 0.8014 0.0006 0.042 Uiso 1 1 calc R . .
H32B H 0.7246 0.7421 -0.0050 0.042 Uiso 1 1 calc R . .
C33 C 0.7955(3) 0.7953(3) -0.00249(17) 0.0485(15) Uani 1 1 d U . .
H33A H 0.8098 0.7919 0.0243 0.058 Uiso 1 1 calc R . .
H33B H 0.7996 0.8319 -0.0098 0.058 Uiso 1 1 calc R . .
H33C H 0.8201 0.7727 -0.0154 0.058 Uiso 1 1 calc R . .
C34 C 0.6250(2) 0.71593(18) -0.06015(12) 0.0254(10) Uani 1 1 d U . .
H34A H 0.6641 0.6968 -0.0528 0.031 Uiso 1 1 calc R . .
H34B H 0.6043 0.7155 -0.0387 0.031 Uiso 1 1 calc R . .
C35 C 0.5854(2) 0.68671(19) -0.09193(13) 0.0266(10) Uani 1 1 d U . .
H35A H 0.5508 0.7094 -0.1033 0.032 Uiso 1 1 calc R . .
H35B H 0.5683 0.6549 -0.0822 0.032 Uiso 1 1 calc R . .
C36 C 0.6032(2) 0.80887(19) -0.04898(12) 0.0262(10) Uani 1 1 d U . .
H36A H 0.6211 0.8445 -0.0485 0.031 Uiso 1 1 calc R . .
H36B H 0.6070 0.7970 -0.0231 0.031 Uiso 1 1 calc R . .
C37 C 0.5359(2) 0.81179(19) -0.06681(12) 0.0261(10) Uani 1 1 d U . .
H37A H 0.5126 0.8236 -0.0481 0.031 Uiso 1 1 calc R . .
H37B H 0.5214 0.7762 -0.0750 0.031 Uiso 1 1 calc R . .
C51 C 0.6961(2) 0.9574(2) 0.44056(13) 0.0288(10) Uani 1 1 d U . .
H51A H 0.7195 0.9818 0.4278 0.035 Uiso 1 1 calc R . .
H51B H 0.7053 0.9213 0.4334 0.035 Uiso 1 1 calc R . .
C52 C 0.7192(2) 0.9633(2) 0.48249(14) 0.0374(13) Uani 1 1 d U . .
H52A H 0.7165 1.0006 0.4896 0.045 Uiso 1 1 calc R . .
H52B H 0.6932 0.9423 0.4959 0.045 Uiso 1 1 calc R . .
C53 C 0.7846(2) 0.9450(3) 0.49314(16) 0.0450(14) Uani 1 1 d U . .
H53A H 0.7987 0.9490 0.5199 0.054 Uiso 1 1 calc R . .
H53B H 0.8104 0.9661 0.4801 0.054 Uiso 1 1 calc R . .
H53C H 0.7872 0.9080 0.4863 0.054 Uiso 1 1 calc R . .
C54 C 0.5938(2) 0.9311(2) 0.44596(13) 0.0276(10) Uani 1 1 d U . .
H54A H 0.5972 0.9432 0.4718 0.033 Uiso 1 1 calc R . .
H54B H 0.6125 0.8958 0.4467 0.033 Uiso 1 1 calc R . .
C55 C 0.5267(2) 0.9266(2) 0.42832(13) 0.0284(10) Uani 1 1 d U . .
H55A H 0.5109 0.9620 0.4205 0.034 Uiso 1 1 calc R . .
H55B H 0.5040 0.9137 0.4471 0.034 Uiso 1 1 calc R . .
C56 C 0.6149(2) 1.02420(18) 0.43399(12) 0.0252(10) Uani 1 1 d U . .
H56A H 0.6539 1.0438 0.4400 0.030 Uiso 1 1 calc R . .
H56B H 0.5959 1.0253 0.4561 0.030 Uiso 1 1 calc R . .
C57 C 0.5727(2) 1.05278(19) 0.40237(12) 0.0248(10) Uani 1 1 d U . .
H57A H 0.5550 1.0840 0.4123 0.030 Uiso 1 1 calc R . .
H57B H 0.5387 1.0292 0.3914 0.030 Uiso 1 1 calc R . .
C111 C 0.0701(2) 0.8961(2) -0.16097(14) 0.0318(11) Uani 1 1 d DU . .
C112 C 0.0695(2) 0.9140(2) -0.19639(14) 0.0361(12) Uani 1 1 d DU . .
H112 H 0.1016 0.9357 -0.2014 0.043 Uiso 1 1 calc R . .
C113 C 0.0205(3) 0.8998(2) -0.22490(16) 0.0461(14) Uani 1 1 d DU . .
H113 H 0.0190 0.9129 -0.2492 0.055 Uiso 1 1 calc R . .
C114 C -0.0247(3) 0.8676(2) -0.21831(17) 0.0499(15) Uani 1 1 d DU . .
H114 H -0.0568 0.8576 -0.2380 0.060 Uiso 1 1 calc R . .
C115 C -0.0241(3) 0.8494(3) -0.18336(18) 0.0514(16) Uani 1 1 d DU . .
H115 H -0.0557 0.8269 -0.1789 0.062 Uiso 1 1 calc R . .
C116 C 0.0227(2) 0.8638(2) -0.15440(17) 0.0424(13) Uani 1 1 d DU . .
H116 H 0.0224 0.8517 -0.1301 0.051 Uiso 1 1 calc R . .
C121 C 0.1762(2) 0.86021(18) -0.10600(12) 0.0257(10) Uani 1 1 d DU . .
C122 C 0.2352(2) 0.8693(2) -0.08597(13) 0.0297(11) Uani 1 1 d DU . .
H122 H 0.2512 0.9039 -0.0832 0.036 Uiso 1 1 calc R . .
C123 C 0.2706(2) 0.8266(2) -0.07001(14) 0.0346(12) Uani 1 1 d DU . .
H123 H 0.3110 0.8323 -0.0567 0.042 Uiso 1 1 calc R . .
C124 C 0.2468(2) 0.7768(2) -0.07369(14) 0.0341(11) Uani 1 1 d DU . .
H124 H 0.2706 0.7482 -0.0623 0.041 Uiso 1 1 calc R . .
C125 C 0.1890(3) 0.7678(2) -0.09355(15) 0.0381(12) Uani 1 1 d DU . .
H125 H 0.1732 0.7331 -0.0960 0.046 Uiso 1 1 calc R . .
C126 C 0.1535(2) 0.80939(19) -0.11015(14) 0.0328(11) Uani 1 1 d DU . .
H126 H 0.1137 0.8030 -0.1243 0.039 Uiso 1 1 calc R . .
C131 C 0.2215(2) 0.96125(18) -0.15179(13) 0.0252(10) Uani 1 1 d DU . .
C132 C 0.2598(2) 1.0039(2) -0.15226(15) 0.0350(12) Uani 1 1 d DU . .
H132 H 0.2532 1.0349 -0.1392 0.042 Uiso 1 1 calc R . .
C133 C 0.3077(2) 1.0025(2) -0.17139(16) 0.0444(14) Uani 1 1 d DU . .
H133 H 0.3331 1.0325 -0.1716 0.053 Uiso 1 1 calc R . .
C134 C 0.3181(3) 0.9575(2) -0.19003(16) 0.0464(15) Uani 1 1 d DU . .
C135 C 0.2808(3) 0.9148(3) -0.18986(17) 0.0475(15) Uani 1 1 d DU . .
H135 H 0.2883 0.8836 -0.2024 0.057 Uiso 1 1 calc R . .
C136 C 0.2320(2) 0.9167(2) -0.17154(14) 0.0357(12) Uani 1 1 d DU . .
H136 H 0.2056 0.8873 -0.1725 0.043 Uiso 1 1 calc R . .
C137 C 0.3937(3) 0.9928(4) -0.2185(2) 0.084(3) Uani 1 1 d U . .
H13D H 0.4259 0.9823 -0.2317 0.101 Uiso 1 1 calc R . .
H13E H 0.4120 1.0121 -0.1960 0.101 Uiso 1 1 calc R . .
H13F H 0.3642 1.0155 -0.2344 0.101 Uiso 1 1 calc R . .
C141 C -0.0358(2) 1.08241(19) -0.13751(13) 0.0261(10) Uani 1 1 d DU . .
C142 C -0.0938(2) 1.0907(2) -0.13061(16) 0.0388(13) Uani 1 1 d DU . .
H142 H -0.0998 1.1152 -0.1122 0.047 Uiso 1 1 calc R . .
C143 C -0.1429(2) 1.0634(3) -0.15059(17) 0.0476(15) Uani 1 1 d DU . .
H143 H -0.1828 1.0697 -0.1461 0.057 Uiso 1 1 calc R . .
C144 C -0.1345(3) 1.0271(2) -0.17688(18) 0.0483(15) Uani 1 1 d DU . .
H144 H -0.1683 1.0079 -0.1901 0.058 Uiso 1 1 calc R . .
C145 C -0.0767(3) 1.0189(3) -0.18385(19) 0.0546(18) Uani 1 1 d DU . .
H145 H -0.0708 0.9940 -0.2020 0.066 Uiso 1 1 calc R . .
C146 C -0.0276(2) 1.0467(2) -0.16462(17) 0.0443(15) Uani 1 1 d DU . .
H146 H 0.0120 1.0415 -0.1699 0.053 Uiso 1 1 calc R . .
C151 C 0.0126(2) 1.17264(19) -0.09123(12) 0.0250(10) Uani 1 1 d DU . .
C152 C -0.0222(2) 1.2090(2) -0.11467(15) 0.0337(11) Uani 1 1 d DU . .
H152 H -0.0384 1.2000 -0.1397 0.040 Uiso 1 1 calc R . .
C153 C -0.0332(3) 1.2586(2) -0.10140(17) 0.0416(13) Uani 1 1 d DU . .
H153 H -0.0566 1.2834 -0.1175 0.050 Uiso 1 1 calc R . .
C154 C -0.0103(2) 1.2720(2) -0.06522(16) 0.0403(13) Uani 1 1 d DU . .
H154 H -0.0181 1.3059 -0.0565 0.048 Uiso 1 1 calc R . .
C155 C 0.0239(2) 1.2365(2) -0.04152(16) 0.0370(12) Uani 1 1 d DU . .
H155 H 0.0393 1.2459 -0.0165 0.044 Uiso 1 1 calc R . .
C156 C 0.0358(2) 1.1868(2) -0.05436(14) 0.0313(11) Uani 1 1 d DU . .
H156 H 0.0597 1.1625 -0.0381 0.038 Uiso 1 1 calc R . .
C161 C 0.10654(19) 1.14937(17) -0.14720(12) 0.0211(9) Uani 1 1 d DU . .
C162 C 0.1663(2) 1.16570(19) -0.14492(13) 0.0281(10) Uani 1 1 d DU . .
H162 H 0.1976 1.1504 -0.1268 0.034 Uiso 1 1 calc R . .
C163 C 0.1817(2) 1.2038(2) -0.16834(14) 0.0310(11) Uani 1 1 d DU . .
H163 H 0.2231 1.2138 -0.1668 0.037 Uiso 1 1 calc R . .
C164 C 0.1360(2) 1.22698(19) -0.19402(13) 0.0258(10) Uani 1 1 d DU . .
C165 C 0.0767(2) 1.2105(2) -0.19756(14) 0.0316(11) Uani 1 1 d DU . .
H165 H 0.0456 1.2260 -0.2157 0.038 Uiso 1 1 calc R . .
C166 C 0.0622(2) 1.17131(19) -0.17471(13) 0.0281(10) Uani 1 1 d DU . .
H166 H 0.0212 1.1592 -0.1779 0.034 Uiso 1 1 calc R . .
C167 C 0.2047(3) 1.2869(3) -0.21379(17) 0.0446(15) Uani 1 1 d U . .
H16C H 0.2056 1.3142 -0.2324 0.054 Uiso 1 1 calc R . .
H16D H 0.2334 1.2589 -0.2168 0.054 Uiso 1 1 calc R . .
H16E H 0.2165 1.3022 -0.1890 0.054 Uiso 1 1 calc R . .
C211 C 0.5310(2) 0.6493(2) 0.14530(13) 0.0358(12) Uani 1 1 d DU . .
C212 C 0.5292(2) 0.65898(19) 0.18143(13) 0.0316(11) Uani 1 1 d DU . .
H212 H 0.4924 0.6533 0.1902 0.038 Uiso 1 1 calc R . .
C213 C 0.5810(3) 0.6771(2) 0.20557(15) 0.0430(14) Uani 1 1 d DU . .
H213 H 0.5803 0.6822 0.2310 0.052 Uiso 1 1 calc R . .
C214 C 0.6332(3) 0.6874(4) 0.19236(18) 0.077(3) Uani 1 1 d DU . .
H214 H 0.6682 0.7009 0.2085 0.092 Uiso 1 1 calc R . .
C215 C 0.6349(3) 0.6783(5) 0.1560(2) 0.097(3) Uani 1 1 d DU . .
H215 H 0.6710 0.6859 0.1470 0.116 Uiso 1 1 calc R . .
C216 C 0.5846(3) 0.6581(4) 0.13239(18) 0.071(2) Uani 1 1 d DU . .
H216 H 0.5866 0.6502 0.1075 0.086 Uiso 1 1 calc R . .
C221 C 0.4794(2) 0.5651(2) 0.09639(15) 0.0352(12) Uani 1 1 d DU . .
C222 C 0.5218(3) 0.5323(2) 0.11597(18) 0.0510(16) Uani 1 1 d DU . .
H222 H 0.5434 0.5427 0.1397 0.061 Uiso 1 1 calc R . .
C223 C 0.5339(3) 0.4841(2) 0.1017(2) 0.0629(19) Uani 1 1 d DU . .
H223 H 0.5642 0.4618 0.1156 0.075 Uiso 1 1 calc R . .
C224 C 0.5029(3) 0.4682(3) 0.0681(2) 0.071(2) Uani 1 1 d DU . .
H224 H 0.5099 0.4344 0.0589 0.085 Uiso 1 1 calc R . .
C225 C 0.4615(4) 0.5017(3) 0.0477(3) 0.098(3) Uani 1 1 d DU . .
H225 H 0.4409 0.4913 0.0237 0.117 Uiso 1 1 calc R . .
C226 C 0.4491(3) 0.5504(3) 0.0613(2) 0.074(3) Uani 1 1 d DU . .
H226 H 0.4203 0.5733 0.0469 0.089 Uiso 1 1 calc R . .
C231 C 0.3784(2) 0.59283(19) 0.15001(13) 0.0294(10) Uani 1 1 d DU . .
C232 C 0.4156(2) 0.5570(2) 0.17243(13) 0.0321(11) Uani 1 1 d DU . .
H232 H 0.4584 0.5575 0.1734 0.039 Uiso 1 1 calc R . .
C233 C 0.3903(3) 0.5200(2) 0.19373(15) 0.0365(12) Uani 1 1 d DU . .
H233 H 0.4160 0.4951 0.2084 0.044 Uiso 1 1 calc R . .
C234 C 0.3291(3) 0.5200(2) 0.19322(16) 0.0417(13) Uani 1 1 d DU . .
C235 C 0.2921(3) 0.5561(2) 0.17214(17) 0.0428(13) Uani 1 1 d DU . .
H235 H 0.2496 0.5569 0.1725 0.051 Uiso 1 1 calc R . .
C236 C 0.3163(2) 0.5917(2) 0.15019(16) 0.0364(12) Uani 1 1 d DU . .
H236 H 0.2898 0.6156 0.1350 0.044 Uiso 1 1 calc R . .
C237 C 0.3311(3) 0.4410(2) 0.22609(19) 0.0558(17) Uani 1 1 d U . .
H23D H 0.3067 0.4198 0.2400 0.067 Uiso 1 1 calc R . .
H23E H 0.3698 0.4506 0.2423 0.067 Uiso 1 1 calc R . .
H23F H 0.3393 0.4207 0.2050 0.067 Uiso 1 1 calc R . .
C241 C 0.4366(2) 0.83851(18) 0.17497(13) 0.0276(10) Uani 1 1 d DU . .
C242 C 0.4830(2) 0.8013(2) 0.18644(14) 0.0334(11) Uani 1 1 d DU . .
H242 H 0.4832 0.7695 0.1730 0.040 Uiso 1 1 calc R . .
C243 C 0.5286(2) 0.8107(2) 0.21731(14) 0.0369(12) Uani 1 1 d DU . .
H243 H 0.5596 0.7853 0.2250 0.044 Uiso 1 1 calc R . .
C244 C 0.5285(2) 0.8571(2) 0.23677(14) 0.0356(12) Uani 1 1 d DU . .
H244 H 0.5604 0.8642 0.2573 0.043 Uiso 1 1 calc R . .
C245 C 0.4825(2) 0.8927(2) 0.22646(13) 0.0343(11) Uani 1 1 d DU . .
H245 H 0.4819 0.9239 0.2405 0.041 Uiso 1 1 calc R . .
C246 C 0.4365(2) 0.8839(2) 0.19569(13) 0.0309(11) Uani 1 1 d DU . .
H246 H 0.4050 0.9091 0.1888 0.037 Uiso 1 1 calc R . .
C251 C 0.3439(2) 0.88620(19) 0.11703(13) 0.0283(10) Uani 1 1 d DU . .
C252 C 0.2816(2) 0.8887(2) 0.10403(14) 0.0341(11) Uani 1 1 d DU . .
H252 H 0.2568 0.8587 0.1055 0.041 Uiso 1 1 calc R . .
C253 C 0.2548(3) 0.9355(2) 0.08872(16) 0.0428(13) Uani 1 1 d DU . .
H253 H 0.2119 0.9376 0.0802 0.051 Uiso 1 1 calc R . .
C254 C 0.2912(3) 0.9783(2) 0.08604(15) 0.0414(13) Uani 1 1 d DU . .
H254 H 0.2732 1.0101 0.0757 0.050 Uiso 1 1 calc R . .
C255 C 0.3533(3) 0.9756(2) 0.09825(15) 0.0434(13) Uani 1 1 d DU . .
H255 H 0.3781 1.0053 0.0960 0.052 Uiso 1 1 calc R . .
C256 C 0.3803(3) 0.9295(2) 0.11386(14) 0.0350(12) Uani 1 1 d DU . .
H256 H 0.4233 0.9276 0.1223 0.042 Uiso 1 1 calc R . .
C261 C 0.2804(2) 0.78308(18) 0.15728(12) 0.0244(9) Uani 1 1 d DU . .
C262 C 0.2740(2) 0.8239(2) 0.18116(14) 0.0346(12) Uani 1 1 d DU . .
H262 H 0.3036 0.8512 0.1855 0.042 Uiso 1 1 calc R . .
C263 C 0.2244(2) 0.8251(2) 0.19879(15) 0.0400(13) Uani 1 1 d DU . .
H263 H 0.2196 0.8540 0.2143 0.048 Uiso 1 1 calc R . .
C264 C 0.1823(2) 0.7851(2) 0.19406(15) 0.0361(12) Uani 1 1 d DU . .
C265 C 0.1893(2) 0.7438(2) 0.17110(14) 0.0312(11) Uani 1 1 d DU . .
H265 H 0.1609 0.7156 0.1680 0.037 Uiso 1 1 calc R . .
C266 C 0.2374(2) 0.74329(19) 0.15265(13) 0.0278(10) Uani 1 1 d DU . .
H266 H 0.2410 0.7150 0.1364 0.033 Uiso 1 1 calc R . .
C267 C 0.1003(3) 0.7444(2) 0.21618(17) 0.0457(14) Uani 1 1 d U . .
H26C H 0.0681 0.7529 0.2298 0.055 Uiso 1 1 calc R . .
H26D H 0.1271 0.7173 0.2296 0.055 Uiso 1 1 calc R . .
H26E H 0.0818 0.7312 0.1915 0.055 Uiso 1 1 calc R . .
C311 C 0.5738(2) 0.6465(2) -0.16716(13) 0.0297(10) Uani 1 1 d DU . .
C312 C 0.5253(2) 0.6145(2) -0.16342(16) 0.0427(13) Uani 1 1 d DU . .
H312 H 0.5201 0.6042 -0.1395 0.051 Uiso 1 1 calc R . .
C313 C 0.4841(3) 0.5973(3) -0.19443(17) 0.0515(16) Uani 1 1 d DU . .
H313 H 0.4508 0.5753 -0.1918 0.062 Uiso 1 1 calc R . .
C314 C 0.4924(3) 0.6128(3) -0.22944(16) 0.0512(16) Uani 1 1 d DU . .
H314 H 0.4640 0.6019 -0.2508 0.061 Uiso 1 1 calc R . .
C315 C 0.5413(3) 0.6438(2) -0.23321(16) 0.0451(14) Uani 1 1 d DU . .
H315 H 0.5470 0.6532 -0.2572 0.054 Uiso 1 1 calc R . .
C316 C 0.5826(3) 0.6616(2) -0.20234(14) 0.0376(12) Uani 1 1 d DU . .
H316 H 0.6160 0.6834 -0.2050 0.045 Uiso 1 1 calc R . .
C321 C 0.6738(2) 0.61119(19) -0.10850(13) 0.0275(10) Uani 1 1 d DU . .
C322 C 0.7332(2) 0.6198(2) -0.08925(14) 0.0315(11) Uani 1 1 d DU . .
H322 H 0.7500 0.6542 -0.0874 0.038 Uiso 1 1 calc R . .
C323 C 0.7678(2) 0.5776(2) -0.07284(15) 0.0370(12) Uani 1 1 d DU . .
H323 H 0.8083 0.5832 -0.0596 0.044 Uiso 1 1 calc R . .
C324 C 0.7439(2) 0.5280(2) -0.07561(14) 0.0370(12) Uani 1 1 d DU . .
H324 H 0.7678 0.4995 -0.0641 0.044 Uiso 1 1 calc R . .
C325 C 0.6861(3) 0.5192(2) -0.09473(15) 0.0426(13) Uani 1 1 d DU . .
H325 H 0.6700 0.4846 -0.0967 0.051 Uiso 1 1 calc R . .
C326 C 0.6501(3) 0.5610(2) -0.11141(14) 0.0365(12) Uani 1 1 d DU . .
H326 H 0.6098 0.5548 -0.1246 0.044 Uiso 1 1 calc R . .
C331 C 0.7203(2) 0.72027(19) -0.14998(13) 0.0266(10) Uani 1 1 d DU . .
C332 C 0.7540(2) 0.7672(2) -0.14736(15) 0.0356(12) Uani 1 1 d DU . .
H332 H 0.7432 0.7953 -0.1329 0.043 Uiso 1 1 calc R . .
C333 C 0.8022(2) 0.7737(2) -0.16513(16) 0.0414(13) Uani 1 1 d DU . .
H333 H 0.8239 0.8060 -0.1631 0.050 Uiso 1 1 calc R . .
C334 C 0.8189(3) 0.7333(2) -0.18584(15) 0.0386(12) Uani 1 1 d DU . .
C335 C 0.7886(2) 0.6865(2) -0.18833(15) 0.0363(12) Uani 1 1 d DU . .
H335 H 0.8011 0.6583 -0.2020 0.044 Uiso 1 1 calc R . .
C336 C 0.7391(2) 0.6802(2) -0.17074(14) 0.0355(12) Uani 1 1 d DU . .
H336 H 0.7177 0.6477 -0.1730 0.043 Uiso 1 1 calc R . .
C337 C 0.8816(3) 0.7083(3) -0.22873(16) 0.0481(15) Uani 1 1 d U . .
H33D H 0.9173 0.7204 -0.2382 0.058 Uiso 1 1 calc R . .
H33E H 0.8464 0.7057 -0.2492 0.058 Uiso 1 1 calc R . .
H33F H 0.8902 0.6738 -0.2172 0.058 Uiso 1 1 calc R . .
C341 C 0.4534(2) 0.82967(19) -0.13613(12) 0.0267(10) Uani 1 1 d DU . .
C342 C 0.3999(2) 0.8237(2) -0.12321(14) 0.0417(14) Uani 1 1 d DU . .
H342 H 0.3963 0.8374 -0.0998 0.050 Uiso 1 1 calc R . .
C343 C 0.3516(3) 0.7973(3) -0.14484(15) 0.0489(16) Uani 1 1 d DU . .
H343 H 0.3143 0.7934 -0.1363 0.059 Uiso 1 1 calc R . .
C344 C 0.3566(3) 0.7767(2) -0.17845(15) 0.0422(14) Uani 1 1 d DU . .
H344 H 0.3233 0.7581 -0.1928 0.051 Uiso 1 1 calc R . .
C345 C 0.4092(3) 0.7828(3) -0.19111(16) 0.0496(16) Uani 1 1 d DU . .
H345 H 0.4124 0.7689 -0.2146 0.060 Uiso 1 1 calc R . .
C346 C 0.4584(2) 0.8093(2) -0.17013(14) 0.0390(13) Uani 1 1 d DU . .
H346 H 0.4953 0.8133 -0.1791 0.047 Uiso 1 1 calc R . .
C351 C 0.5018(2) 0.91933(19) -0.08980(13) 0.0285(10) Uani 1 1 d DU . .
C352 C 0.5350(2) 0.9376(2) -0.05620(16) 0.0413(13) Uani 1 1 d DU . .
H352 H 0.5651 0.9159 -0.0417 0.050 Uiso 1 1 calc R . .
C353 C 0.5241(3) 0.9879(2) -0.04374(18) 0.0486(15) Uani 1 1 d DU . .
H353 H 0.5458 1.0000 -0.0205 0.058 Uiso 1 1 calc R . .
C354 C 0.4817(3) 1.0198(2) -0.06540(17) 0.0491(15) Uani 1 1 d DU . .
H354 H 0.4764 1.0549 -0.0579 0.059 Uiso 1 1 calc R . .
C355 C 0.4470(4) 1.0013(2) -0.09757(18) 0.061(2) Uani 1 1 d DU . .
H355 H 0.4163 1.0229 -0.1117 0.073 Uiso 1 1 calc R . .
C356 C 0.4568(3) 0.9508(2) -0.10971(16) 0.0486(16) Uani 1 1 d DU . .
H356 H 0.4322 0.9379 -0.1319 0.058 Uiso 1 1 calc R . .
C361 C 0.5969(2) 0.89855(18) -0.14526(12) 0.0243(9) Uani 1 1 d DU . .
C362 C 0.6584(2) 0.90813(18) -0.14560(13) 0.0284(10) Uani 1 1 d DU . .
H362 H 0.6890 0.8883 -0.1299 0.034 Uiso 1 1 calc R . .
C363 C 0.6758(2) 0.94615(19) -0.16851(14) 0.0298(11) Uani 1 1 d DU . .
H363 H 0.7177 0.9515 -0.1690 0.036 Uiso 1 1 calc R . .
C364 C 0.6314(2) 0.97597(19) -0.19049(13) 0.0267(10) Uani 1 1 d DU . .
C365 C 0.5704(2) 0.96760(19) -0.19042(13) 0.0277(10) Uani 1 1 d DU . .
H365 H 0.5401 0.9886 -0.2055 0.033 Uiso 1 1 calc R . .
C366 C 0.5531(2) 0.92828(19) -0.16829(13) 0.0263(10) Uani 1 1 d DU . .
H366 H 0.5110 0.9218 -0.1690 0.032 Uiso 1 1 calc R . .
C367 C 0.7058(2) 1.0280(2) -0.21254(14) 0.0343(12) Uani 1 1 d U . .
H36C H 0.7088 1.0561 -0.2302 0.041 Uiso 1 1 calc R . .
H36D H 0.7275 0.9968 -0.2188 0.041 Uiso 1 1 calc R . .
H36E H 0.7243 1.0397 -0.1875 0.041 Uiso 1 1 calc R . .
C511 C 0.4438(2) 0.90856(18) 0.35906(12) 0.0278(10) Uani 1 1 d DU . .
C512 C 0.4462(2) 0.9191(2) 0.32236(13) 0.0331(11) Uani 1 1 d DU . .
H512 H 0.4814 0.9103 0.3128 0.040 Uiso 1 1 calc R . .
C513 C 0.3963(2) 0.9428(2) 0.29984(14) 0.0358(12) Uani 1 1 d DU . .
H513 H 0.3973 0.9500 0.2747 0.043 Uiso 1 1 calc R . .
C514 C 0.3449(2) 0.9560(2) 0.31389(14) 0.0368(12) Uani 1 1 d DU . .
H514 H 0.3113 0.9729 0.2985 0.044 Uiso 1 1 calc R . .
C515 C 0.3426(3) 0.9444(2) 0.35022(15) 0.0413(13) Uani 1 1 d DU . .
H515 H 0.3069 0.9524 0.3596 0.050 Uiso 1 1 calc R . .
C516 C 0.3924(2) 0.9211(2) 0.37308(15) 0.0366(12) Uani 1 1 d DU . .
H516 H 0.3912 0.9137 0.3982 0.044 Uiso 1 1 calc R . .
C521 C 0.4960(2) 0.8186(2) 0.40419(13) 0.0320(11) Uani 1 1 d DU . .
C522 C 0.4410(3) 0.7930(2) 0.39235(15) 0.0454(14) Uani 1 1 d DU . .
H522 H 0.4088 0.8099 0.3758 0.054 Uiso 1 1 calc R . .
C523 C 0.4331(3) 0.7422(2) 0.40487(17) 0.0529(16) Uani 1 1 d DU . .
H523 H 0.3952 0.7247 0.3969 0.063 Uiso 1 1 calc R . .
C524 C 0.4795(3) 0.7173(2) 0.42853(17) 0.0528(16) Uani 1 1 d DU . .
H524 H 0.4738 0.6827 0.4367 0.063 Uiso 1 1 calc R . .
C525 C 0.5336(3) 0.7423(3) 0.44029(19) 0.0583(18) Uani 1 1 d DU . .
H525 H 0.5657 0.7252 0.4568 0.070 Uiso 1 1 calc R . .
C526 C 0.5421(3) 0.7928(2) 0.42817(17) 0.0472(15) Uani 1 1 d DU . .
H526 H 0.5801 0.8099 0.4364 0.057 Uiso 1 1 calc R . .
C531 C 0.5878(2) 0.8426(2) 0.34936(13) 0.0313(11) Uani 1 1 d DU . .
C532 C 0.5456(2) 0.8064(2) 0.33057(13) 0.0330(11) Uani 1 1 d DU . .
H532 H 0.5037 0.8095 0.3320 0.040 Uiso 1 1 calc R . .
C533 C 0.5638(3) 0.7665(2) 0.31002(14) 0.0374(12) Uani 1 1 d DU . .
H533 H 0.5348 0.7417 0.2980 0.045 Uiso 1 1 calc R . .
C534 C 0.6237(2) 0.7626(2) 0.30700(14) 0.0359(12) Uani 1 1 d DU . .
C535 C 0.6669(3) 0.7991(2) 0.32389(15) 0.0393(12) Uani 1 1 d DU . .
H535 H 0.7081 0.7973 0.3208 0.047 Uiso 1 1 calc R . .
C536 C 0.6479(3) 0.8381(2) 0.34530(14) 0.0365(12) Uani 1 1 d DU . .
H536 H 0.6771 0.8625 0.3576 0.044 Uiso 1 1 calc R . .
C537 C 0.6994(3) 0.7128(3) 0.28624(16) 0.0493(16) Uani 1 1 d U . .
H53D H 0.7042 0.6818 0.2713 0.059 Uiso 1 1 calc R . .
H53E H 0.7221 0.7076 0.3116 0.059 Uiso 1 1 calc R . .
H53F H 0.7151 0.7439 0.2755 0.059 Uiso 1 1 calc R . .
C541 C 0.5580(2) 1.09143(18) 0.32651(12) 0.0252(10) Uani 1 1 d DU . .
C542 C 0.5069(2) 1.0588(2) 0.31443(13) 0.0313(11) Uani 1 1 d DU . .
H542 H 0.5019 1.0277 0.3278 0.038 Uiso 1 1 calc R . .
C543 C 0.4641(2) 1.0718(2) 0.28316(14) 0.0363(12) Uani 1 1 d DU . .
H543 H 0.4295 1.0498 0.2753 0.044 Uiso 1 1 calc R . .
C544 C 0.4717(2) 1.1170(2) 0.26331(14) 0.0337(11) Uani 1 1 d DU . .
H544 H 0.4420 1.1264 0.2422 0.040 Uiso 1 1 calc R . .
C545 C 0.5221(3) 1.1480(2) 0.27426(14) 0.0356(12) Uani 1 1 d DU . .
H545 H 0.5278 1.1782 0.2602 0.043 Uiso 1 1 calc R . .
C546 C 0.5649(2) 1.1357(2) 0.30564(14) 0.0320(11) Uani 1 1 d DU . .
H546 H 0.5995 1.1578 0.3130 0.038 Uiso 1 1 calc R . .
C551 C 0.6543(2) 1.13173(19) 0.38362(13) 0.0264(10) Uani 1 1 d DU . .
C552 C 0.7183(2) 1.1316(2) 0.39383(13) 0.0313(11) Uani 1 1 d DU . .
H552 H 0.7409 1.1007 0.3912 0.038 Uiso 1 1 calc R . .
C553 C 0.7482(3) 1.1773(2) 0.40787(14) 0.0374(12) Uani 1 1 d DU . .
H553 H 0.7915 1.1780 0.4141 0.045 Uiso 1 1 calc R . .
C554 C 0.7155(3) 1.2216(2) 0.41282(15) 0.0405(13) Uani 1 1 d DU . .
H554 H 0.7367 1.2525 0.4225 0.049 Uiso 1 1 calc R . .
C555 C 0.6530(3) 1.2220(2) 0.40399(15) 0.0392(13) Uani 1 1 d DU . .
H555 H 0.6310 1.2527 0.4080 0.047 Uiso 1 1 calc R . .
C556 C 0.6217(2) 1.1769(2) 0.38907(14) 0.0326(11) Uani 1 1 d DU . .
H556 H 0.5783 1.1771 0.3827 0.039 Uiso 1 1 calc R . .
C561 C 0.7065(2) 1.02187(19) 0.34435(13) 0.0273(10) Uani 1 1 d DU . .
C562 C 0.7496(2) 0.9817(2) 0.35385(16) 0.0409(13) Uani 1 1 d DU . .
H562 H 0.7446 0.9575 0.3727 0.049 Uiso 1 1 calc R . .
C563 C 0.7987(3) 0.9761(3) 0.33702(17) 0.0478(15) Uani 1 1 d DU . .
H563 H 0.8271 0.9484 0.3440 0.057 Uiso 1 1 calc R . .
C564 C 0.8062(3) 1.0106(2) 0.31020(17) 0.0466(14) Uani 1 1 d DU . .
C565 C 0.7639(3) 1.0497(3) 0.29933(18) 0.0540(16) Uani 1 1 d DU . .
H565 H 0.7693 1.0734 0.2803 0.065 Uiso 1 1 calc R . .
C566 C 0.7136(3) 1.0548(3) 0.31595(16) 0.0457(14) Uani 1 1 d DU . .
H566 H 0.6839 1.0812 0.3077 0.055 Uiso 1 1 calc R . .
C567 C 0.8660(4) 1.0326(3) 0.2675(2) 0.067(2) Uani 1 1 d U . .
H56C H 0.9039 1.0231 0.2594 0.080 Uiso 1 1 calc R . .
H56D H 0.8682 1.0693 0.2756 0.080 Uiso 1 1 calc R . .
H56E H 0.8313 1.0281 0.2468 0.080 Uiso 1 1 calc R . .
O11 O 0.3651(2) 0.9498(2) -0.20926(16) 0.0785(17) Uani 1 1 d U . .
O12 O 0.14555(16) 1.26619(14) -0.21822(10) 0.0344(8) Uani 1 1 d U . .
O21 O 0.2999(2) 0.48535(17) 0.21363(13) 0.0541(12) Uani 1 1 d U . .
O22 O 0.13455(19) 0.78952(17) 0.21269(13) 0.0512(11) Uani 1 1 d U . .
O31 O 0.8685(2) 0.74423(18) -0.20244(12) 0.0523(11) Uani 1 1 d U . .
O32 O 0.64353(15) 1.01540(14) -0.21405(9) 0.0318(8) Uani 1 1 d U . .
O51 O 0.63781(19) 0.71996(17) 0.28678(11) 0.0500(11) Uani 1 1 d U . .
O52 O 0.8586(2) 1.0015(2) 0.29562(13) 0.0632(13) Uani 1 1 d U . .
C90 C 0.8568(3) 0.9294(3) -0.09573(19) 0.0540(17) Uani 1 1 d . . .
H90A H 0.8852 0.9462 -0.0750 0.065 Uiso 1 1 calc R . .
H90B H 0.8292 0.9570 -0.1083 0.065 Uiso 1 1 calc R . .
C91 C 0.3706(4) 1.1724(3) -0.1088(2) 0.079(3) Uani 1 1 d . . .
H91A H 0.3420 1.1971 -0.1241 0.094 Uiso 1 1 calc R . .
H91B H 0.3941 1.1918 -0.0874 0.094 Uiso 1 1 calc R . .
C92 C 0.2335(5) 1.1071(4) -0.2413(3) 0.104(4) Uani 1 1 d . . .
H92A H 0.2446 1.0755 -0.2542 0.125 Uiso 1 1 calc R . .
H92B H 0.2122 1.0952 -0.2216 0.125 Uiso 1 1 calc R . .
C93 C 0.1184(3) 0.9111(3) 0.5302(2) 0.069(2) Uani 1 1 d U . .
H93A H 0.0763 0.9239 0.5212 0.083 Uiso 1 1 calc R . .
H93B H 0.1155 0.8743 0.5383 0.083 Uiso 1 1 calc R . .
C94 C 0.3666(3) 1.0768(3) 0.39996(16) 0.0455(14) Uani 1 1 d . . .
H94A H 0.3952 1.0602 0.4207 0.055 Uiso 1 1 calc R . .
H94B H 0.3337 1.0513 0.3906 0.055 Uiso 1 1 calc R . .
C95 C 0.3699(4) 0.8997(3) 0.0085(2) 0.098(4) Uani 1 1 d U . .
H95A H 0.3904 0.8651 0.0115 0.117 Uiso 1 1 calc R . .
H95B H 0.3906 0.9224 0.0290 0.117 Uiso 1 1 calc R . .
C97 C 0.7634(3) 0.8543(3) -0.2531(2) 0.076(2) Uani 1 1 d . . .
H97A H 0.7558 0.8218 -0.2399 0.091 Uiso 1 1 calc R . .
H97B H 0.7820 0.8442 -0.2743 0.091 Uiso 1 1 calc R . .
C98 C 0.3755(3) 0.8506(3) 0.50795(17) 0.0541(17) Uani 1 1 d . . .
H98A H 0.3952 0.8278 0.5286 0.065 Uiso 1 1 calc R . .
H98B H 0.3967 0.8849 0.5108 0.065 Uiso 1 1 calc R . .
C99 C 0.1111(3) 0.8392(2) 0.02555(16) 0.0394(13) Uani 1 1 d . . .
H99A H 0.0974 0.8746 0.0314 0.047 Uiso 1 1 calc R . .
H99B H 0.0745 0.8183 0.0149 0.047 Uiso 1 1 calc R . .
Cl10 Cl 0.09661(5) 0.47926(5) 0.03133(3) 0.0317(3) Uani 1 1 d . . .
Cl12 Cl 0.14909(7) 0.80912(6) 0.06625(4) 0.0447(3) Uani 1 1 d . . .
Cl13 Cl 0.15912(7) 0.84483(6) -0.00771(4) 0.0466(3) Uani 1 1 d . . .
Cl14 Cl 0.30041(7) 0.85986(7) 0.51093(4) 0.0544(4) Uani 1 1 d . . .
Cl15 Cl 0.38501(9) 0.82177(7) 0.46577(5) 0.0610(4) Uani 1 1 d . . .
Cl16 Cl 0.69335(8) 0.88674(8) -0.26943(5) 0.0626(5) Uani 1 1 d . . .
Cl17 Cl 0.81414(8) 0.89445(8) -0.22307(6) 0.0676(5) Uani 1 1 d . . .
C96 C 0.8800(7) 0.8394(8) 0.4137(4) 0.080(6) Uiso 0.514(10) 1 d PDU A 1
H96A H 0.8737 0.8014 0.4175 0.095 Uiso 0.514(10) 1 calc PR A 1
H96B H 0.9108 0.8513 0.4352 0.095 Uiso 0.514(10) 1 calc PR A 1
Cl18 Cl 0.9137(2) 0.84382(19) 0.37661(15) 0.0516(13) Uiso 0.514(10) 1 d PDU A 1
Cl19 Cl 0.8166(3) 0.8680(2) 0.4173(2) 0.093(2) Uiso 0.514(10) 1 d PDU A 1
C96' C 0.8684(4) 0.8227(5) 0.4051(3) 0.032(3) Uiso 0.486(10) 1 d PDU A 2
H96C H 0.8945 0.8316 0.4292 0.038 Uiso 0.486(10) 1 calc PR A 2
H96D H 0.8639 0.7840 0.4035 0.038 Uiso 0.486(10) 1 calc PR A 2
Cl91 Cl 0.7963(2) 0.8522(2) 0.4014(1) 0.0539(15) Uiso 0.486(10) 1 d PDU A 2
Cl92 Cl 0.9023(3) 0.8455(2) 0.36910(18) 0.0641(17) Uiso 0.486(10) 1 d PDU A 2
Cl20 Cl 0.38116(11) 0.92951(9) -0.03693(7) 0.0929(8) Uani 1 1 d . . .
Cl22 Cl 0.30402(10) 0.89232(8) 0.01247(5) 0.0684(5) Uani 1 1 d U . .
Cl23 Cl 0.15840(9) 0.91203(8) 0.49241(6) 0.0743(6) Uani 1 1 d . . .
Cl24 Cl 0.15027(9) 0.94690(8) 0.56662(6) 0.0667(5) Uani 1 1 d U . .
Cl25 Cl 0.33488(9) 1.13341(10) 0.41582(6) 0.0909(8) Uani 1 1 d . . .
Cl26 Cl 0.40525(10) 1.09239(9) 0.36488(5) 0.0724(5) Uani 1 1 d . . .
Cl27 Cl 0.18459(10) 1.14617(9) -0.27243(6) 0.0779(6) Uani 1 1 d . . .
Cl28 Cl 0.30049(10) 1.14076(9) -0.22111(7) 0.0807(6) Uani 1 1 d . . .
Cl29 Cl 0.42030(13) 1.14554(18) -0.13509(7) 0.1481(16) Uani 1 1 d U . .
Cl30 Cl 0.33008(10) 1.12050(11) -0.09354(9) 0.1069(9) Uani 1 1 d . . .
Cl32 Cl 0.81370(10) 0.88382(10) -0.07783(8) 0.0995(8) Uani 1 1 d . . .
Cl33 Cl 0.89960(14) 0.90418(10) -0.12720(6) 0.0959(8) 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
N11 Pd1 N12 178.36(15) . . ?
N11 Pd1 N13 88.95(14) . . ?
N12 Pd1 N13 92.03(14) . . ?
N11 Pd1 Cl11 89.01(11) . . ?
N12 Pd1 Cl11 90.00(11) . . ?
N13 Pd1 Cl11 177.87(11) . . ?
N22 Pd2 N21 176.21(15) . . ?
N22 Pd2 N23 87.94(14) . . ?
N21 Pd2 N23 92.86(14) . . ?
N22 Pd2 Cl21 88.93(11) . . ?
N21 Pd2 Cl21 90.41(11) . . ?
N23 Pd2 Cl21 176.20(11) . . ?
N32 Pd3 N31 175.83(16) . . ?
N32 Pd3 N33 92.76(14) . . ?
N31 Pd3 N33 88.10(15) . . ?
N32 Pd3 Cl31 90.67(11) . . ?
N31 Pd3 Cl31 88.61(11) . . ?
N33 Pd3 Cl31 176.16(11) . . ?
Cl4 Pd4 Cl2 179.54(5) . . ?
Cl4 Pd4 Cl3 89.82(5) . . ?
Cl2 Pd4 Cl3 89.72(5) . . ?
Cl4 Pd4 Cl1 89.88(5) . . ?
Cl2 Pd4 Cl1 90.58(5) . . ?
Cl3 Pd4 Cl1 178.88(5) . . ?
N52 Pd5 N51 176.62(16) . . ?
N52 Pd5 N53 87.88(15) . . ?
N51 Pd5 N53 92.82(15) . . ?
N52 Pd5 Cl51 88.43(11) . . ?
N51 Pd5 Cl51 91.06(11) . . ?
N53 Pd5 Cl51 174.85(11) . . ?
Cl6 Pd6 Cl6 180.00(10) 3 . ?
Cl6 Pd6 Cl7 89.48(4) 3 . ?
Cl6 Pd6 Cl7 90.52(4) . . ?
Cl6 Pd6 Cl7 90.52(4) 3 3 ?
Cl6 Pd6 Cl7 89.48(4) . 3 ?
Cl7 Pd6 Cl7 180.00(6) . 3 ?
Cl10 Pd7 Cl10 180.00(9) 3_565 . ?
Cl10 Pd7 Cl8 90.57(3) 3_565 . ?
Cl10 Pd7 Cl8 89.43(3) . . ?
Cl10 Pd7 Cl8 89.43(3) 3_565 3_565 ?
Cl10 Pd7 Cl8 90.57(3) . 3_565 ?
Cl8 Pd7 Cl8 180.00(6) . 3_565 ?
N11 P11 C111 117.72(16) . . ?
N11 P11 C15 105.4(2) . . ?
C111 P11 C15 105.35(16) . . ?
N11 P11 C121 111.32(15) . . ?
C111 P11 C121 109.1(2) . . ?
C15 P11 C121 107.22(16) . . ?
N12 P12 C17 104.9(2) . . ?
N12 P12 C141 117.47(15) . . ?
C17 P12 C141 105.21(16) . . ?
N12 P12 C151 111.89(15) . . ?
C17 P12 C151 107.99(16) . . ?
C141 P12 C151 108.7(2) . . ?
N21 P21 C211 116.37(16) . . ?
N21 P21 C25 105.9(2) . . ?
C211 P21 C25 106.35(17) . . ?
N21 P21 C221 113.52(17) . . ?
C211 P21 C221 106.5(2) . . ?
C25 P21 C221 107.66(17) . . ?
N22 P22 C251 112.60(15) . . ?
N22 P22 C241 118.31(15) . . ?
C251 P22 C241 108.6(2) . . ?
N22 P22 C27 104.0(2) . . ?
C251 P22 C27 105.13(17) . . ?
C241 P22 C27 107.21(16) . . ?
N31 P31 C311 117.51(15) . . ?
N31 P31 C321 111.63(15) . . ?
C311 P31 C321 108.1(2) . . ?
N31 P31 C35 105.0(2) . . ?
C311 P31 C35 107.59(16) . . ?
C321 P31 C35 106.31(17) . . ?
N32 P32 C351 111.81(16) . . ?
N32 P32 C341 116.90(15) . . ?
C351 P32 C341 108.6(2) . . ?
N32 P32 C37 105.2(2) . . ?
C351 P32 C37 108.08(17) . . ?
C341 P32 C37 105.66(17) . . ?
N51 P51 C521 110.37(17) . . ?
N51 P51 C55 106.1(2) . . ?
C521 P51 C55 108.81(17) . . ?
N51 P51 C511 116.38(16) . . ?
C521 P51 C511 108.9(2) . . ?
C55 P51 C511 105.91(17) . . ?
N52 P52 C551 112.67(16) . . ?
N52 P52 C541 119.03(15) . . ?
C551 P52 C541 106.7(2) . . ?
N52 P52 C57 103.2(2) . . ?
C551 P52 C57 106.42(17) . . ?
C541 P52 C57 107.99(16) . . ?
C131 N11 P11 125.0(3) . . ?
C131 N11 Pd1 119.5(2) . . ?
P11 N11 Pd1 112.3(2) . . ?
C161 N12 P12 121.3(2) . . ?
C161 N12 Pd1 117.5(2) . . ?
P12 N12 Pd1 114.7(2) . . ?
C16 N13 C14 109.9(3) . . ?
C16 N13 C11 107.7(3) . . ?
C14 N13 C11 109.6(3) . . ?
C16 N13 Pd1 112.4(3) . . ?
C14 N13 Pd1 112.3(3) . . ?
C11 N13 Pd1 104.7(3) . . ?
C231 N21 P21 125.4(3) . . ?
C231 N21 Pd2 116.0(2) . . ?
P21 N21 Pd2 114.3(2) . . ?
C261 N22 P22 126.1(3) . . ?
C261 N22 Pd2 117.4(2) . . ?
P22 N22 Pd2 109.6(2) . . ?
C24 N23 C21 107.7(3) . . ?
C24 N23 C26 109.9(3) . . ?
C21 N23 C26 109.9(3) . . ?
C24 N23 Pd2 112.8(3) . . ?
C21 N23 Pd2 106.1(3) . . ?
C26 N23 Pd2 110.4(3) . . ?
C331 N31 P31 128.2(3) . . ?
C331 N31 Pd3 117.4(2) . . ?
P31 N31 Pd3 110.2(2) . . ?
C361 N32 P32 123.0(3) . . ?
C361 N32 Pd3 116.6(2) . . ?
P32 N32 Pd3 116.0(2) . . ?
C36 N33 C31 107.5(4) . . ?
C36 N33 C34 109.8(3) . . ?
C31 N33 C34 110.1(3) . . ?
C36 N33 Pd3 112.8(3) . . ?
C31 N33 Pd3 105.7(3) . . ?
C34 N33 Pd3 110.8(3) . . ?
C531 N51 P51 123.7(3) . . ?
C531 N51 Pd5 116.6(3) . . ?
P51 N51 Pd5 116.0(2) . . ?
C561 N52 P52 127.4(3) . . ?
C561 N52 Pd5 115.6(2) . . ?
P52 N52 Pd5 110.0(2) . . ?
C54 N53 C51 108.2(4) . . ?
C54 N53 C56 111.0(4) . . ?
C51 N53 C56 109.2(4) . . ?
C54 N53 Pd5 113.4(3) . . ?
C51 N53 Pd5 106.1(3) . . ?
C56 N53 Pd5 108.8(3) . . ?
C12 C11 N13 116.0(4) . . ?
C11 C12 C13 110.4(5) . . ?
N13 C14 C15 114.7(4) . . ?
C14 C15 P11 111.4(3) . . ?
N13 C16 C17 112.9(4) . . ?
C16 C17 P12 112.6(3) . . ?
N23 C21 C22 115.7(4) . . ?
C23 C22 C21 110.2(4) . . ?
N23 C24 C25 114.0(4) . . ?
C24 C25 P21 113.4(3) . . ?
N23 C26 C27 114.2(4) . . ?
C26 C27 P22 110.8(3) . . ?
N33 C31 C32 116.4(4) . . ?
C33 C32 C31 110.1(5) . . ?
C35 C34 N33 114.9(4) . . ?
C34 C35 P31 111.9(3) . . ?
N33 C36 C37 113.5(4) . . ?
C36 C37 P32 113.3(3) . . ?
N53 C51 C52 116.4(4) . . ?
C53 C52 C51 110.4(5) . . ?
N53 C54 C55 114.3(4) . . ?
C54 C55 P51 113.7(4) . . ?
N53 C56 C57 115.7(4) . . ?
C56 C57 P52 111.4(3) . . ?
C112 C111 C116 119.3(5) . . ?
C112 C111 P11 119.3(4) . . ?
C116 C111 P11 121.3(4) . . ?
C111 C112 C113 118.9(5) . . ?
C114 C113 C112 121.1(6) . . ?
C113 C114 C115 120.2(5) . . ?
C114 C115 C116 120.2(6) . . ?
C115 C116 C111 120.2(6) . . ?
C126 C121 C122 119.9(5) . . ?
C126 C121 P11 122.3(4) . . ?
C122 C121 P11 117.7(4) . . ?
C121 C122 C123 119.3(5) . . ?
C124 C123 C122 120.0(5) . . ?
C125 C124 C123 120.8(5) . . ?
C124 C125 C126 120.2(5) . . ?
C121 C126 C125 119.8(5) . . ?
C132 C131 C136 117.8(5) . . ?
C132 C131 N11 119.0(4) . . ?
C136 C131 N11 123.2(4) . . ?
C131 C132 C133 121.5(5) . . ?
C134 C133 C132 119.7(5) . . ?
C135 C134 C133 119.6(5) . . ?
C135 C134 O11 114.2(6) . . ?
C133 C134 O11 126.2(6) . . ?
C134 C135 C136 120.6(6) . . ?
C135 C136 C131 120.7(5) . . ?
C142 C141 C146 119.5(5) . . ?
C142 C141 P12 121.3(4) . . ?
C146 C141 P12 118.4(4) . . ?
C141 C142 C143 119.8(5) . . ?
C144 C143 C142 120.6(5) . . ?
C145 C144 C143 119.5(5) . . ?
C144 C145 C146 120.3(5) . . ?
C145 C146 C141 120.1(5) . . ?
C152 C151 C156 118.9(5) . . ?
C152 C151 P12 122.0(4) . . ?
C156 C151 P12 119.0(4) . . ?
C153 C152 C151 120.0(5) . . ?
C154 C153 C152 120.5(5) . . ?
C153 C154 C155 120.5(5) . . ?
C154 C155 C156 119.9(5) . . ?
C155 C156 C151 120.2(5) . . ?
C162 C161 C166 117.7(4) . . ?
C162 C161 N12 118.5(4) . . ?
C166 C161 N12 123.7(4) . . ?
C161 C162 C163 121.7(4) . . ?
C164 C163 C162 119.2(4) . . ?
C165 C164 C163 120.3(4) . . ?
C165 C164 O12 115.3(4) . . ?
C163 C164 O12 124.4(4) . . ?
C164 C165 C166 120.0(4) . . ?
C165 C166 C161 121.0(4) . . ?
C212 C211 C216 119.9(5) . . ?
C212 C211 P21 120.7(4) . . ?
C216 C211 P21 119.2(4) . . ?
C211 C212 C213 120.2(5) . . ?
C214 C213 C212 119.5(5) . . ?
C215 C214 C213 120.2(6) . . ?
C214 C215 C216 120.4(6) . . ?
C215 C216 C211 119.5(6) . . ?
C222 C221 C226 119.4(6) . . ?
C222 C221 P21 122.4(4) . . ?
C226 C221 P21 118.0(4) . . ?
C221 C222 C223 120.7(6) . . ?
C224 C223 C222 120.6(7) . . ?
C223 C224 C225 119.1(7) . . ?
C224 C225 C226 121.2(7) . . ?
C225 C226 C221 118.9(7) . . ?
C236 C231 C232 117.6(5) . . ?
C236 C231 N21 117.9(4) . . ?
C232 C231 N21 124.5(4) . . ?
C231 C232 C233 120.7(5) . . ?
C234 C233 C232 120.0(5) . . ?
C233 C234 C235 120.0(5) . . ?
C233 C234 O21 124.3(5) . . ?
C235 C234 O21 115.8(5) . . ?
C234 C235 C236 120.4(5) . . ?
C231 C236 C235 121.2(5) . . ?
C246 C241 C242 118.4(5) . . ?
C246 C241 P22 122.5(4) . . ?
C242 C241 P22 119.1(4) . . ?
C243 C242 C241 120.6(5) . . ?
C244 C243 C242 119.8(5) . . ?
C245 C244 C243 120.0(5) . . ?
C244 C245 C246 120.9(5) . . ?
C241 C246 C245 120.3(5) . . ?
C252 C251 C256 120.0(5) . . ?
C252 C251 P22 119.9(4) . . ?
C256 C251 P22 119.9(4) . . ?
C251 C252 C253 120.0(5) . . ?
C254 C253 C252 119.6(5) . . ?
C255 C254 C253 120.5(5) . . ?
C254 C255 C256 120.4(5) . . ?
C251 C256 C255 119.5(5) . . ?
C266 C261 C262 118.2(4) . . ?
C266 C261 N22 118.2(4) . . ?
C262 C261 N22 123.7(4) . . ?
C263 C262 C261 120.3(5) . . ?
C264 C263 C262 120.8(5) . . ?
C263 C264 C265 119.1(5) . . ?
C263 C264 O22 116.9(5) . . ?
C265 C264 O22 124.0(5) . . ?
C264 C265 C266 120.3(5) . . ?
C265 C266 C261 121.3(5) . . ?
C312 C311 C316 120.5(5) . . ?
C312 C311 P31 120.4(4) . . ?
C316 C311 P31 119.1(4) . . ?
C311 C312 C313 120.6(5) . . ?
C312 C313 C314 119.0(6) . . ?
C315 C314 C313 120.5(5) . . ?
C314 C315 C316 121.0(6) . . ?
C315 C316 C311 118.5(5) . . ?
C326 C321 C322 119.8(5) . . ?
C326 C321 P31 121.8(4) . . ?
C322 C321 P31 118.4(4) . . ?
C323 C322 C321 119.4(5) . . ?
C324 C323 C322 120.5(5) . . ?
C325 C324 C323 120.4(5) . . ?
C324 C325 C326 120.4(5) . . ?
C321 C326 C325 119.5(5) . . ?
C336 C331 C332 116.6(5) . . ?
C336 C331 N31 125.4(4) . . ?
C332 C331 N31 118.0(4) . . ?
C333 C332 C331 121.8(5) . . ?
C332 C333 C334 119.9(5) . . ?
C335 C334 C333 120.3(5) . . ?
C335 C334 O31 124.8(5) . . ?
C333 C334 O31 114.9(5) . . ?
C334 C335 C336 119.7(5) . . ?
C331 C336 C335 121.6(5) . . ?
C342 C341 C346 120.1(5) . . ?
C342 C341 P32 119.9(4) . . ?
C346 C341 P32 119.4(4) . . ?
C341 C342 C343 119.0(5) . . ?
C344 C343 C342 121.0(5) . . ?
C345 C344 C343 119.8(5) . . ?
C344 C345 C346 120.6(5) . . ?
C341 C346 C345 119.4(5) . . ?
C356 C351 C352 119.0(5) . . ?
C356 C351 P32 122.4(4) . . ?
C352 C351 P32 118.7(4) . . ?
C351 C352 C353 120.1(5) . . ?
C354 C353 C352 119.6(5) . . ?
C355 C354 C353 120.5(6) . . ?
C354 C355 C356 119.9(6) . . ?
C351 C356 C355 120.6(5) . . ?
C366 C361 C362 118.3(4) . . ?
C366 C361 N32 123.7(4) . . ?
C362 C361 N32 117.9(4) . . ?
C363 C362 C361 121.2(4) . . ?
C364 C363 C362 119.2(4) . . ?
C365 C364 C363 120.7(5) . . ?
C365 C364 O32 115.3(4) . . ?
C363 C364 O32 124.0(4) . . ?
C364 C365 C366 119.9(4) . . ?
C361 C366 C365 120.6(4) . . ?
C516 C511 C512 120.7(5) . . ?
C516 C511 P51 120.9(4) . . ?
C512 C511 P51 118.3(4) . . ?
C513 C512 C511 119.2(5) . . ?
C512 C513 C514 120.4(5) . . ?
C515 C514 C513 120.0(5) . . ?
C514 C515 C516 120.1(5) . . ?
C511 C516 C515 119.7(5) . . ?
C522 C521 C526 118.7(5) . . ?
C522 C521 P51 123.2(4) . . ?
C526 C521 P51 118.0(4) . . ?
C521 C522 C523 119.6(5) . . ?
C524 C523 C522 120.6(6) . . ?
C525 C524 C523 120.0(6) . . ?
C524 C525 C526 120.0(6) . . ?
C521 C526 C525 121.0(6) . . ?
C536 C531 C532 117.6(5) . . ?
C536 C531 N51 118.4(4) . . ?
C532 C531 N51 123.9(4) . . ?
C533 C532 C531 121.1(5) . . ?
C534 C533 C532 119.8(5) . . ?
C533 C534 O51 115.4(5) . . ?
C533 C534 C535 121.1(5) . . ?
O51 C534 C535 123.5(5) . . ?
C536 C535 C534 118.1(5) . . ?
C531 C536 C535 122.2(5) . . ?
C546 C541 C542 118.2(4) . . ?
C546 C541 P52 122.3(4) . . ?
C542 C541 P52 119.4(3) . . ?
C543 C542 C541 120.3(5) . . ?
C542 C543 C544 119.9(5) . . ?
C545 C544 C543 120.0(5) . . ?
C544 C545 C546 120.6(5) . . ?
C545 C546 C541 120.9(5) . . ?
C556 C551 C552 119.7(5) . . ?
C556 C551 P52 119.5(4) . . ?
C552 C551 P52 120.7(4) . . ?
C553 C552 C551 119.0(5) . . ?
C554 C553 C552 120.6(5) . . ?
C555 C554 C553 121.0(5) . . ?
C554 C555 C556 119.7(5) . . ?
C551 C556 C555 119.8(5) . . ?
C566 C561 C562 117.4(5) . . ?
C566 C561 N52 125.4(4) . . ?
C562 C561 N52 117.2(4) . . ?
C563 C562 C561 122.3(6) . . ?
C564 C563 C562 119.2(6) . . ?
C563 C564 C565 120.3(6) . . ?
C563 C564 O52 113.9(5) . . ?
C565 C564 O52 125.8(6) . . ?
C564 C565 C566 120.5(6) . . ?
C561 C566 C565 120.1(5) . . ?
C137 O11 C134 117.1(6) . . ?
C164 O12 C167 117.2(4) . . ?
C237 O21 C234 116.3(5) . . ?
C264 O22 C267 117.8(5) . . ?
C334 O31 C337 117.6(5) . . ?
C364 O32 C367 116.7(4) . . ?
C534 O51 C537 116.1(5) . . ?
C567 O52 C564 116.0(6) . . ?
Cl32 C90 Cl33 115.1(4) . . ?
Cl29 C91 Cl30 107.9(5) . . ?
Cl27 C92 Cl28 111.9(5) . . ?
Cl24 C93 Cl23 114.8(4) . . ?
Cl26 C94 Cl25 110.7(4) . . ?
Cl22 C95 Cl20 115.6(4) . . ?
Cl17 C97 Cl16 111.2(4) . . ?
Cl14 C98 Cl15 113.6(4) . . ?
Cl12 C99 Cl13 111.7(3) . . ?
Cl19 C96 Cl18 124.8(10) . . ?
Cl92 C96' Cl91 109.0(6) . . ?
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 N11 2.059(4) . ?
Pd1 N12 2.061(4) . ?
Pd1 N13 2.125(4) . ?
Pd1 Cl11 2.2996(11) . ?
Pd2 N22 2.059(4) . ?
Pd2 N21 2.068(4) . ?
Pd2 N23 2.119(4) . ?
Pd2 Cl21 2.2982(11) . ?
Pd3 N32 2.050(4) . ?
Pd3 N31 2.059(4) . ?
Pd3 N33 2.129(4) . ?
Pd3 Cl31 2.2970(12) . ?
Pd4 Cl4 2.3077(12) . ?
Pd4 Cl2 2.3084(12) . ?
Pd4 Cl3 2.3085(13) . ?
Pd4 Cl1 2.3146(13) . ?
Pd5 N52 2.042(4) . ?
Pd5 N51 2.071(4) . ?
Pd5 N53 2.126(4) . ?
Pd5 Cl51 2.2935(12) . ?
Pd6 Cl6 2.3094(12) 3 ?
Pd6 Cl6 2.3094(12) . ?
Pd6 Cl7 2.3126(12) . ?
Pd6 Cl7 2.3126(12) 3 ?
Pd7 Cl10 2.2992(12) 3_565 ?
Pd7 Cl10 2.2992(12) . ?
Pd7 Cl8 2.3114(12) . ?
Pd7 Cl8 2.3114(12) 3_565 ?
P11 N11 1.611(4) . ?
P11 C111 1.804(5) . ?
P11 C15 1.805(5) . ?
P11 C121 1.810(5) . ?
P12 N12 1.623(4) . ?
P12 C17 1.797(5) . ?
P12 C141 1.807(5) . ?
P12 C151 1.808(5) . ?
P21 N21 1.613(4) . ?
P21 C211 1.799(5) . ?
P21 C25 1.801(5) . ?
P21 C221 1.810(5) . ?
P22 N22 1.612(4) . ?
P22 C251 1.801(5) . ?
P22 C241 1.807(5) . ?
P22 C27 1.813(5) . ?
P31 N31 1.609(4) . ?
P31 C311 1.803(5) . ?
P31 C321 1.813(5) . ?
P31 C35 1.816(5) . ?
P32 N32 1.613(4) . ?
P32 C351 1.802(5) . ?
P32 C341 1.804(5) . ?
P32 C37 1.809(5) . ?
P51 N51 1.596(5) . ?
P51 C521 1.800(5) . ?
P51 C55 1.803(5) . ?
P51 C511 1.806(5) . ?
P52 N52 1.606(4) . ?
P52 C551 1.794(5) . ?
P52 C541 1.803(5) . ?
P52 C57 1.809(5) . ?
N11 C131 1.429(5) . ?
N12 C161 1.420(4) . ?
N13 C16 1.496(6) . ?
N13 C14 1.512(6) . ?
N13 C11 1.516(6) . ?
N21 C231 1.426(5) . ?
N22 C261 1.437(5) . ?
N23 C24 1.496(6) . ?
N23 C21 1.507(5) . ?
N23 C26 1.515(6) . ?
N31 C331 1.422(5) . ?
N32 C361 1.430(5) . ?
N33 C36 1.494(6) . ?
N33 C31 1.508(6) . ?
N33 C34 1.521(6) . ?
N51 C531 1.411(5) . ?
N52 C561 1.421(5) . ?
N53 C54 1.486(6) . ?
N53 C51 1.505(6) . ?
N53 C56 1.515(6) . ?
C11 C12 1.514(7) . ?
C12 C13 1.514(8) . ?
C14 C15 1.525(6) . ?
C16 C17 1.526(6) . ?
C21 C22 1.525(6) . ?
C22 C23 1.521(7) . ?
C24 C25 1.517(6) . ?
C26 C27 1.538(6) . ?
C31 C32 1.531(7) . ?
C32 C33 1.518(7) . ?
C34 C35 1.517(6) . ?
C36 C37 1.518(6) . ?
C51 C52 1.538(7) . ?
C52 C53 1.509(7) . ?
C54 C55 1.516(6) . ?
C56 C57 1.531(6) . ?
C111 C112 1.381(7) . ?
C111 C116 1.398(7) . ?
C112 C113 1.408(7) . ?
C113 C114 1.357(8) . ?
C114 C115 1.366(8) . ?
C115 C116 1.388(7) . ?
C121 C126 1.387(6) . ?
C121 C122 1.397(6) . ?
C122 C123 1.402(6) . ?
C123 C124 1.372(7) . ?
C124 C125 1.372(7) . ?
C125 C126 1.390(7) . ?
C131 C132 1.384(6) . ?
C131 C136 1.392(7) . ?
C132 C133 1.391(7) . ?
C133 C134 1.380(8) . ?
C134 C135 1.372(8) . ?
C134 O11 1.389(7) . ?
C135 C136 1.388(7) . ?
C137 O11 1.347(9) . ?
C141 C142 1.382(6) . ?
C141 C146 1.389(7) . ?
C142 C143 1.383(7) . ?
C143 C144 1.378(7) . ?
C144 C145 1.378(7) . ?
C145 C146 1.379(7) . ?
C151 C152 1.394(6) . ?
C151 C156 1.404(6) . ?
C152 C153 1.393(7) . ?
C153 C154 1.374(7) . ?
C154 C155 1.379(7) . ?
C155 C156 1.393(7) . ?
C161 C162 1.384(6) . ?
C161 C166 1.388(6) . ?
C162 C163 1.385(6) . ?
C163 C164 1.381(6) . ?
C164 C165 1.370(6) . ?
C164 O12 1.383(6) . ?
C165 C166 1.385(6) . ?
C167 O12 1.401(6) . ?
C211 C212 1.363(6) . ?
C211 C216 1.389(7) . ?
C212 C213 1.393(7) . ?
C213 C214 1.372(8) . ?
C214 C215 1.368(9) . ?
C215 C216 1.377(8) . ?
C221 C222 1.358(7) . ?
C221 C226 1.389(8) . ?
C222 C223 1.384(8) . ?
C223 C224 1.356(9) . ?
C224 C225 1.369(10) . ?
C225 C226 1.386(9) . ?
C231 C236 1.389(7) . ?
C231 C232 1.390(6) . ?
C232 C233 1.413(7) . ?
C233 C234 1.363(7) . ?
C234 C235 1.371(7) . ?
C234 O21 1.401(7) . ?
C235 C236 1.391(7) . ?
C237 O21 1.358(7) . ?
C241 C246 1.386(6) . ?
C241 C242 1.405(6) . ?
C242 C243 1.390(7) . ?
C243 C244 1.382(7) . ?
C244 C245 1.367(7) . ?
C245 C246 1.390(6) . ?
C251 C252 1.382(7) . ?
C251 C256 1.387(6) . ?
C252 C253 1.400(7) . ?
C253 C254 1.374(8) . ?
C254 C255 1.374(8) . ?
C255 C256 1.391(7) . ?
C261 C266 1.383(6) . ?
C261 C262 1.388(6) . ?
C262 C263 1.388(7) . ?
C263 C264 1.375(7) . ?
C264 C265 1.377(7) . ?
C264 O22 1.380(6) . ?
C265 C266 1.378(6) . ?
C267 O22 1.400(7) . ?
C311 C312 1.383(7) . ?
C311 C316 1.402(7) . ?
C312 C313 1.391(7) . ?
C313 C314 1.396(8) . ?
C314 C315 1.377(8) . ?
C315 C316 1.392(7) . ?
C321 C326 1.379(7) . ?
C321 C322 1.395(6) . ?
C322 C323 1.390(7) . ?
C323 C324 1.366(7) . ?
C324 C325 1.363(7) . ?
C325 C326 1.399(7) . ?
C331 C336 1.388(6) . ?
C331 C332 1.405(7) . ?
C332 C333 1.373(7) . ?
C333 C334 1.375(7) . ?
C334 C335 1.367(7) . ?
C334 O31 1.394(7) . ?
C335 C336 1.395(7) . ?
C337 O31 1.404(7) . ?
C341 C342 1.378(7) . ?
C341 C346 1.381(6) . ?
C342 C343 1.383(7) . ?
C343 C344 1.371(7) . ?
C344 C345 1.355(7) . ?
C345 C346 1.388(7) . ?
C351 C356 1.379(7) . ?
C351 C352 1.393(7) . ?
C352 C353 1.397(7) . ?
C353 C354 1.378(8) . ?
C354 C355 1.366(8) . ?
C355 C356 1.394(7) . ?
C361 C366 1.386(6) . ?
C361 C362 1.398(6) . ?
C362 C363 1.389(6) . ?
C363 C364 1.378(6) . ?
C364 C365 1.378(6) . ?
C364 O32 1.389(6) . ?
C365 C366 1.392(6) . ?
C367 O32 1.418(6) . ?
C511 C516 1.385(7) . ?
C511 C512 1.390(6) . ?
C512 C513 1.389(7) . ?
C513 C514 1.389(7) . ?
C514 C515 1.382(7) . ?
C515 C516 1.390(7) . ?
C521 C522 1.383(7) . ?
C521 C526 1.384(7) . ?
C522 C523 1.397(7) . ?
C523 C524 1.371(8) . ?
C524 C525 1.359(8) . ?
C525 C526 1.385(8) . ?
C531 C536 1.384(7) . ?
C531 C532 1.400(6) . ?
C532 C533 1.376(7) . ?
C533 C534 1.368(7) . ?
C534 O51 1.387(6) . ?
C534 C535 1.394(7) . ?
C535 C536 1.385(7) . ?
C537 O51 1.389(7) . ?
C541 C546 1.389(6) . ?
C541 C542 1.411(6) . ?
C542 C543 1.386(6) . ?
C543 C544 1.394(7) . ?
C544 C545 1.368(7) . ?
C545 C546 1.384(7) . ?
C551 C556 1.397(6) . ?
C551 C552 1.404(6) . ?
C552 C553 1.391(7) . ?
C553 C554 1.374(7) . ?
C554 C555 1.369(7) . ?
C555 C556 1.399(7) . ?
C561 C566 1.375(7) . ?
C561 C562 1.400(6) . ?
C562 C563 1.367(7) . ?
C563 C564 1.357(8) . ?
C564 C565 1.376(8) . ?
C564 O52 1.399(7) . ?
C565 C566 1.387(8) . ?
C567 O52 1.341(8) . ?
C90 Cl32 1.719(7) . ?
C90 Cl33 1.762(7) . ?
C91 Cl29 1.747(10) . ?
C91 Cl30 1.755(8) . ?
C92 Cl27 1.735(9) . ?
C92 Cl28 1.756(9) . ?
C93 Cl24 1.663(8) . ?
C93 Cl23 1.795(8) . ?
C94 Cl26 1.735(6) . ?
C94 Cl25 1.755(6) . ?
C95 Cl22 1.517(10) . ?
C95 Cl20 1.900(9) . ?
C97 Cl17 1.749(8) . ?
C97 Cl16 1.767(7) . ?
C98 Cl14 1.717(7) . ?
C98 Cl15 1.769(6) . ?
C99 Cl12 1.748(6) . ?
C99 Cl13 1.784(6) . ?
C96 Cl19 1.619(11) . ?
C96 Cl18 1.689(11) . ?
C96' Cl92 1.749(9) . ?
C96' Cl91 1.757(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C345 H345 O12 0.95 2.56 3.353(7) 141.0 2_544
C546 H546 O12 0.95 2.57 3.298(6) 133.8 4_686
C514 H514 O21 0.95 2.45 3.277(7) 144.9 2
C246 H246 O32 0.95 2.47 3.270(6) 141.4 3_675
C513 H513 O32 0.95 2.41 3.290(6) 154.0 3_675
C213 H213 O51 0.95 2.40 3.206(7) 142.3 .
