#------------------------------------------------------------------------------
#$Date: 2021-09-03 00:58:33 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128928.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_7128928
loop_
_publ_author_name
'Rivada Wheelaghan, Orestes'
'Deolka, Shubham'
'Govindarajan, Ramadoss'
'Khaskin, Eugene'
'Fayzullin, Robert R.'
'Pal, Shrinwantu'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Construction of modular Pd/Cu multimetallic chains via ligand- and
 anion-controlled metal-metal interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04212B
_journal_year                    2021
_chemical_formula_moiety         'C28 H28 Cl Cu N3 O P Pd, 2.5(C H2 Cl2)'
_chemical_formula_sum            'C30.5 H33 Cl6 Cu N3 O P Pd'
_chemical_formula_weight         871.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-08 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.286(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5675(4)
_cell_length_b                   16.21405(19)
_cell_length_c                   21.6642(4)
_cell_measurement_reflns_used    43481
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      70.2730
_cell_measurement_theta_min      3.4320
_cell_volume                     6859.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68466
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.471
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.980
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       prism
_exptl_crystal_F_000             3496
_exptl_crystal_recrystallization_method
'vapor diffusion in a DCM/hexane system at -30 °C'
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.197
_refine_diff_density_max         3.828
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         12362
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0810
_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)+(0.1418P)²+49.7916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11291
_reflns_number_total             12362
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04212b2.cif
_cod_data_source_block           jk821a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30.50 H33 Cl6 Cu N3 O P Pd'
_cod_database_code               7128928
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.067
_shelx_estimated_absorpt_t_max   0.244
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.37758(3) 0.65976(4) 0.29241(3) 0.03391(18) Uani 1 1 d . . . . .
Cu1 Cu 0.43356(6) 0.53351(7) 0.23528(6) 0.0383(3) Uani 1 1 d . . . . .
Cl1 Cl 0.51480(11) 0.48788(14) 0.31506(10) 0.0459(5) Uani 1 1 d . . . . .
P1 P 0.43651(10) 0.77745(12) 0.31327(10) 0.0344(4) Uani 1 1 d . . . . .
O1 O 0.3689(3) 0.4385(4) 0.1191(3) 0.0432(13) Uani 1 1 d . . . . .
N11 N 0.3636(4) 0.7027(4) 0.1949(3) 0.0363(14) Uani 1 1 d . . . . .
N12 N 0.3686(3) 0.5692(4) 0.1561(3) 0.0359(14) Uani 1 1 d . . . . .
N100 N 0.2932(4) 0.5751(4) 0.2755(3) 0.0380(15) Uani 1 1 d . . . . .
C11 C 0.3823(4) 0.8369(5) 0.2434(4) 0.0367(17) Uani 1 1 d . . . . .
H11A H 0.342777 0.860170 0.254244 0.044 Uiso 1 1 calc R U . . .
H11B H 0.409110 0.883401 0.234101 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3573(4) 0.7840(5) 0.1847(4) 0.0406(18) Uani 1 1 d . . . . .
C13 C 0.3339(5) 0.8181(6) 0.1232(5) 0.046(2) Uani 1 1 d . . . . .
H13 H 0.332327 0.876231 0.117631 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3131(5) 0.7665(6) 0.0702(4) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.294204 0.788805 0.027759 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3199(4) 0.6807(5) 0.0790(4) 0.0405(18) Uani 1 1 d . . . . .
C16 C 0.3031(4) 0.6209(6) 0.0279(4) 0.0437(19) Uani 1 1 d . . . . .
H16 H 0.281764 0.637961 -0.015756 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3172(4) 0.5410(6) 0.0411(4) 0.0433(19) Uani 1 1 d . . . . .
H17 H 0.303967 0.501898 0.006720 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3526(4) 0.5124(6) 0.1072(4) 0.0416(19) Uani 1 1 d . . . . .
C19 C 0.3502(4) 0.6506(5) 0.1428(4) 0.0349(16) Uani 1 1 d . . . . .
C31 C 0.5237(4) 0.7802(5) 0.3071(4) 0.0386(17) Uani 1 1 d . . . . .
H31 H 0.537379 0.839240 0.306490 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5252(5) 0.7399(6) 0.2433(4) 0.0436(19) Uani 1 1 d . . . . .
H32A H 0.511092 0.682047 0.242505 0.065 Uiso 1 1 calc R U . . .
H32B H 0.571712 0.742754 0.240403 0.065 Uiso 1 1 calc R U . . .
H32C H 0.493667 0.769191 0.206390 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5740(5) 0.7392(6) 0.3659(5) 0.0457(19) Uani 1 1 d . . . . .
H33A H 0.572233 0.766734 0.405575 0.069 Uiso 1 1 calc R U . . .
H33B H 0.620398 0.743554 0.362733 0.069 Uiso 1 1 calc R U . . .
H33C H 0.561892 0.680935 0.367190 0.069 Uiso 1 1 calc R U . . .
C41 C 0.4392(5) 0.8407(5) 0.3847(4) 0.0395(18) Uani 1 1 d . . . . .
H41 H 0.471743 0.813565 0.423656 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3698(5) 0.8435(6) 0.3953(5) 0.049(2) Uani 1 1 d . . . . .
H42A H 0.337527 0.874298 0.359879 0.074 Uiso 1 1 calc R U . . .
H42B H 0.374097 0.870720 0.436825 0.074 Uiso 1 1 calc R U . . .
H42C H 0.352811 0.787125 0.396217 0.074 Uiso 1 1 calc R U . . .
C43 C 0.4664(5) 0.9286(5) 0.3803(4) 0.046(2) Uani 1 1 d . . . . .
H43A H 0.513484 0.925366 0.379007 0.069 Uiso 1 1 calc R U . . .
H43B H 0.465444 0.960585 0.418425 0.069 Uiso 1 1 calc R U . . .
H43C H 0.437409 0.955578 0.340763 0.069 Uiso 1 1 calc R U . . .
C101 C 0.2465(4) 0.5521(5) 0.2202(4) 0.0382(17) Uani 1 1 d . . . . .
H101 H 0.252108 0.569220 0.180200 0.046 Uiso 1 1 calc R U . . .
C102 C 0.1895(4) 0.5038(5) 0.2186(5) 0.0425(19) Uani 1 1 d . . . . .
H102 H 0.157668 0.487378 0.178305 0.051 Uiso 1 1 calc R U . . .
C103 C 0.1807(5) 0.4806(5) 0.2764(5) 0.046(2) Uani 1 1 d . . . . .
H103 H 0.141396 0.449662 0.276278 0.055 Uiso 1 1 calc R U . . .
C104 C 0.2291(4) 0.5022(5) 0.3355(5) 0.0401(18) Uani 1 1 d . . . . .
C105 C 0.2259(5) 0.4793(5) 0.3983(5) 0.047(2) Uani 1 1 d . . . . .
H105 H 0.187468 0.449180 0.401411 0.056 Uiso 1 1 calc R U . . .
C106 C 0.2761(5) 0.4995(6) 0.4531(5) 0.048(2) Uani 1 1 d . . . . .
H106 H 0.272658 0.482536 0.493893 0.058 Uiso 1 1 calc R U . . .
C107 C 0.3345(5) 0.5460(5) 0.4511(5) 0.044(2) Uani 1 1 d . . . . .
C108 C 0.3910(5) 0.5631(6) 0.5072(4) 0.049(2) Uani 1 1 d . . . . .
H108 H 0.390791 0.544155 0.548660 0.059 Uiso 1 1 calc R U . . .
C109 C 0.4458(5) 0.6069(6) 0.5015(5) 0.053(2) Uani 1 1 d . . . . .
H109 H 0.484402 0.616116 0.538727 0.063 Uiso 1 1 calc R U . . .
C110 C 0.4452(5) 0.6380(6) 0.4411(4) 0.048(2) Uani 1 1 d . . . . .
H110 H 0.482722 0.670360 0.438552 0.057 Uiso 1 1 calc R U . . .
C111 C 0.3906(5) 0.6228(5) 0.3843(4) 0.0426(19) Uani 1 1 d . . . . .
C112 C 0.3370(5) 0.5763(5) 0.3905(4) 0.0403(18) Uani 1 1 d . . . . .
C113 C 0.2850(4) 0.5514(5) 0.3327(4) 0.0376(17) Uani 1 1 d . . . . .
Pd2 Pd 0.14272(3) 0.18383(3) 0.26467(2) 0.02750(17) Uani 1 1 d . . . . .
Cu2 Cu 0.04950(6) 0.30965(7) 0.21352(6) 0.0359(3) Uani 1 1 d . . . . .
Cl2 Cl 0.02893(11) 0.34531(12) 0.30049(10) 0.0420(4) Uani 1 1 d . . . . .
P2 P 0.09906(9) 0.06577(11) 0.28653(9) 0.0280(4) Uani 1 1 d . . . . .
O2 O 0.0289(3) 0.4081(3) 0.0970(3) 0.0437(14) Uani 1 1 d . . . . .
N21 N 0.0884(3) 0.1436(4) 0.1680(3) 0.0292(12) Uani 1 1 d . . . . .
N22 N 0.0575(3) 0.2766(4) 0.1319(3) 0.0349(14) Uani 1 1 d . . . . .
N200 N 0.2143(3) 0.2666(4) 0.2434(3) 0.0311(13) Uani 1 1 d . . . . .
C21 C 0.1031(4) 0.0071(4) 0.2146(4) 0.0323(15) Uani 1 1 d . . . . .
H21A H 0.149225 -0.017284 0.223571 0.039 Uiso 1 1 calc R U . . .
H21B H 0.069331 -0.038423 0.205709 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0881(4) 0.0622(5) 0.1562(4) 0.0340(16) Uani 1 1 d . . . . .
C23 C 0.0722(4) 0.0307(5) 0.0931(4) 0.0393(17) Uani 1 1 d . . . . .
H23 H 0.069486 -0.027142 0.085638 0.047 Uiso 1 1 calc R U . . .
C24 C 0.0607(5) 0.0849(6) 0.0420(4) 0.0426(19) Uani 1 1 d . . . . .
H24 H 0.055295 0.064595 -0.000452 0.051 Uiso 1 1 calc R U . . .
C25 C 0.0569(4) 0.1688(5) 0.0520(4) 0.0369(17) Uani 1 1 d . . . . .
C26 C 0.0396(5) 0.2303(6) 0.0017(4) 0.046(2) Uani 1 1 d . . . . .
H26 H 0.033211 0.215041 -0.042168 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0324(4) 0.3092(5) 0.0168(4) 0.0429(19) Uani 1 1 d . . . . .
H27 H 0.022839 0.349345 -0.016770 0.051 Uiso 1 1 calc R U . . .
C28 C 0.0388(5) 0.3359(5) 0.0825(4) 0.0418(19) Uani 1 1 d . . . . .
C29 C 0.0674(4) 0.1964(5) 0.1167(4) 0.0360(16) Uani 1 1 d . . . . .
C51 C 0.0088(4) 0.0617(5) 0.2845(4) 0.0344(16) Uani 1 1 d . . . . .
H51 H -0.004971 0.002452 0.283542 0.041 Uiso 1 1 calc R U . . .
C52 C -0.0380(4) 0.1034(5) 0.2242(4) 0.0372(17) Uani 1 1 d . . . . .
H52A H -0.085091 0.103165 0.225888 0.056 Uiso 1 1 calc R U . . .
H52B H -0.036240 0.073627 0.185405 0.056 Uiso 1 1 calc R U . . .
H52C H -0.023033 0.160497 0.222324 0.056 Uiso 1 1 calc R U . . .
C53 C 0.0022(4) 0.1008(5) 0.3469(4) 0.0370(17) Uani 1 1 d . . . . .
H53A H 0.015781 0.158948 0.348872 0.056 Uiso 1 1 calc R U . . .
H53B H 0.031998 0.071585 0.384813 0.056 Uiso 1 1 calc R U . . .
H53C H -0.045419 0.096898 0.346662 0.056 Uiso 1 1 calc R U . . .
C61 C 0.1485(4) 0.0043(5) 0.3574(4) 0.0329(16) Uani 1 1 d . . . . .
H61 H 0.146946 0.034207 0.397264 0.040 Uiso 1 1 calc R U . . .
C62 C 0.2235(4) -0.0004(5) 0.3600(4) 0.0414(18) Uani 1 1 d . . . . .
H62A H 0.249621 -0.031128 0.398803 0.062 Uiso 1 1 calc R U . . .
H62B H 0.242145 0.055468 0.361778 0.062 Uiso 1 1 calc R U . . .
H62C H 0.226783 -0.028617 0.321082 0.062 Uiso 1 1 calc R U . . .
C63 C 0.1184(5) -0.0822(5) 0.3590(4) 0.0377(17) Uani 1 1 d . . . . .
H63A H 0.121326 -0.114232 0.321644 0.057 Uiso 1 1 calc R U . . .
H63B H 0.070293 -0.077280 0.357193 0.057 Uiso 1 1 calc R U . . .
H63C H 0.144240 -0.110253 0.399331 0.057 Uiso 1 1 calc R U . . .
C201 C 0.2226(4) 0.2865(5) 0.1869(4) 0.0328(15) Uani 1 1 d . . . . .
H201 H 0.189527 0.268129 0.147926 0.039 Uiso 1 1 calc R U . . .
C202 C 0.2778(4) 0.3334(5) 0.1824(4) 0.0376(17) Uani 1 1 d . . . . .
H202 H 0.281624 0.346878 0.140985 0.045 Uiso 1 1 calc R U . . .
C203 C 0.3261(4) 0.3598(5) 0.2375(4) 0.0359(16) Uani 1 1 d . . . . .
H203 H 0.363660 0.392122 0.234899 0.043 Uiso 1 1 calc R U . . .
C204 C 0.3198(4) 0.3385(5) 0.2990(4) 0.0349(16) Uani 1 1 d . . . . .
C205 C 0.3675(4) 0.3640(5) 0.3600(4) 0.0378(17) Uani 1 1 d . . . . .
H205 H 0.406923 0.395057 0.360750 0.045 Uiso 1 1 calc R U . . .
C206 C 0.3562(4) 0.3437(5) 0.4171(4) 0.0409(18) Uani 1 1 d . . . . .
H206 H 0.387657 0.361872 0.456976 0.049 Uiso 1 1 calc R U . . .
C207 C 0.2987(4) 0.2962(5) 0.4182(4) 0.0347(16) Uani 1 1 d . . . . .
C208 C 0.2833(4) 0.2780(5) 0.4757(4) 0.0366(17) Uani 1 1 d . . . . .
H208 H 0.313558 0.295172 0.516548 0.044 Uiso 1 1 calc R U . . .
C209 C 0.2244(5) 0.2355(5) 0.4729(4) 0.0417(18) Uani 1 1 d . . . . .
H209 H 0.212704 0.227391 0.511596 0.050 Uiso 1 1 calc R U . . .
C210 C 0.1812(4) 0.2036(5) 0.4135(4) 0.0328(15) Uani 1 1 d . . . . .
H210 H 0.142198 0.171915 0.412942 0.039 Uiso 1 1 calc R U . . .
C211 C 0.1953(4) 0.2183(5) 0.3559(4) 0.0306(15) Uani 1 1 d . . . . .
C212 C 0.2517(4) 0.2665(4) 0.3589(4) 0.0313(15) Uani 1 1 d . . . . .
C213 C 0.2628(4) 0.2907(5) 0.2993(4) 0.0332(15) Uani 1 1 d . . . . .
C1 C 0.1245(6) 0.6958(5) 0.4465(6) 0.067(3) Uani 1 1 d D . . . .
H1A H 0.077771 0.710042 0.418440 0.081 Uiso 1 1 calc R U . . .
H1B H 0.137912 0.736233 0.482564 0.081 Uiso 1 1 calc R U . . .
Cl11 Cl 0.18127(13) 0.70331(14) 0.40101(11) 0.0509(5) Uani 1 1 d D . . . .
Cl12 Cl 0.12364(18) 0.59664(18) 0.47866(17) 0.0768(9) Uani 1 1 d D . . . .
C2 C 0.1427(4) 0.7603(6) 0.1994(3) 0.051(2) Uani 1 1 d D . . . .
H2A H 0.101806 0.775848 0.211645 0.061 Uiso 1 1 calc R U . . .
H2B H 0.139562 0.700608 0.189205 0.061 Uiso 1 1 calc R U . . .
Cl21 Cl 0.14316(19) 0.81627(17) 0.12995(14) 0.0707(8) Uani 1 1 d D . . . .
Cl22 Cl 0.21671(13) 0.77918(18) 0.26524(13) 0.0617(6) Uani 1 1 d D . . . .
C3 C 0.1021(4) 0.5282(5) 0.0276(4) 0.0387(17) Uani 1 1 d . . . . .
H3A H 0.071471 0.510238 0.052349 0.046 Uiso 1 1 calc R U . . .
H3B H 0.073967 0.535262 -0.018388 0.046 Uiso 1 1 calc R U . . .
Cl31 Cl 0.16465(11) 0.45130(12) 0.03296(10) 0.0432(4) Uani 1 1 d . . . . .
Cl32 Cl 0.14013(11) 0.62362(12) 0.05875(10) 0.0441(4) Uani 1 1 d . . . . .
C4 C 0.5701(5) 0.6464(6) 0.1003(5) 0.052(2) Uani 1 1 d . . . . .
H4A H 0.574505 0.601784 0.132591 0.062 Uiso 1 1 calc R U . . .
H4B H 0.598591 0.693379 0.122520 0.062 Uiso 1 1 calc R U . . .
Cl41 Cl 0.59998(13) 0.61059(16) 0.03676(15) 0.0613(6) Uani 1 1 d . . . . .
Cl42 Cl 0.48436(15) 0.6776(2) 0.07031(13) 0.0767(9) Uani 1 1 d . . . . .
C5 C 0.3233(5) 0.0880(11) 0.1838(3) 0.068(3) Uani 0.822(12) 1 d D U P A 1
H5A H 0.343600 0.143930 0.191488 0.081 Uiso 0.822(12) 1 calc R U P A 1
H5B H 0.358518 0.050178 0.177633 0.081 Uiso 0.822(12) 1 calc R U P A 1
Cl51 Cl 0.2536(2) 0.0896(5) 0.11238(19) 0.089(2) Uani 0.822(12) 1 d D U P A 1
Cl52 Cl 0.3030(3) 0.0571(4) 0.2531(2) 0.0628(12) Uani 0.822(12) 1 d D U P A 1
C6 C 0.273(3) 0.005(2) 0.2006(11) 0.066(5) Uani 0.178(12) 1 d D U P A 2
H6A H 0.303395 -0.043293 0.207695 0.079 Uiso 0.178(12) 1 calc R U P A 2
H6B H 0.231693 -0.010517 0.212853 0.079 Uiso 0.178(12) 1 calc R U P A 2
Cl61 Cl 0.2477(12) 0.034(2) 0.1184(9) 0.083(5) Uani 0.178(12) 1 d D U P A 2
Cl62 Cl 0.3150(15) 0.088(2) 0.2493(12) 0.079(5) Uani 0.178(12) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C111 Pd1 N100 80.1(3) . . ?
C111 Pd1 N11 178.5(3) . . ?
N100 Pd1 N11 100.8(3) . . ?
C111 Pd1 P1 99.2(3) . . ?
N100 Pd1 P1 159.79(18) . . ?
N11 Pd1 P1 79.57(19) . . ?
C111 Pd1 Cu1 105.8(2) . . ?
N100 Pd1 Cu1 83.16(17) . . ?
N11 Pd1 Cu1 75.60(19) . . ?
P1 Pd1 Cu1 116.08(6) . . ?
N12 Cu1 Cl1 171.6(2) . . ?
N12 Cu1 Pd1 84.7(2) . . ?
Cl1 Cu1 Pd1 102.77(7) . . ?
C31 P1 C41 106.0(4) . . ?
C31 P1 C11 106.2(4) . . ?
C41 P1 C11 104.4(4) . . ?
C31 P1 Pd1 119.1(3) . . ?
C41 P1 Pd1 121.2(3) . . ?
C11 P1 Pd1 97.5(3) . . ?
C12 N11 C19 119.3(7) . . ?
C12 N11 Pd1 117.1(5) . . ?
C19 N11 Pd1 122.7(5) . . ?
C18 N12 C19 120.0(7) . . ?
C18 N12 Cu1 115.1(6) . . ?
C19 N12 Cu1 123.3(5) . . ?
C101 N100 C113 118.8(7) . . ?
C101 N100 Pd1 130.2(6) . . ?
C113 N100 Pd1 110.5(6) . . ?
C12 C11 P1 111.0(6) . . ?
C12 C11 H11A 109.4 . . ?
P1 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
P1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 C13 122.7(8) . . ?
N11 C12 C11 116.1(8) . . ?
C13 C12 C11 121.0(8) . . ?
C14 C13 C12 119.0(9) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.8(9) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C19 118.0(8) . . ?
C14 C15 C16 125.2(8) . . ?
C19 C15 C16 116.6(8) . . ?
C17 C16 C15 120.5(8) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.6(8) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
O1 C18 N12 120.2(8) . . ?
O1 C18 C17 121.7(8) . . ?
N12 C18 C17 118.1(8) . . ?
N11 C19 N12 116.6(7) . . ?
N11 C19 C15 120.5(8) . . ?
N12 C19 C15 122.9(7) . . ?
C33 C31 C32 111.5(7) . . ?
C33 C31 P1 110.7(6) . . ?
C32 C31 P1 110.5(6) . . ?
C33 C31 H31 108.0 . . ?
C32 C31 H31 108.0 . . ?
P1 C31 H31 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C42 C41 C43 111.0(7) . . ?
C42 C41 P1 111.3(6) . . ?
C43 C41 P1 112.2(6) . . ?
C42 C41 H41 107.4 . . ?
C43 C41 H41 107.4 . . ?
P1 C41 H41 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N100 C101 C102 122.6(8) . . ?
N100 C101 H101 118.7 . . ?
C102 C101 H101 118.7 . . ?
C103 C102 C101 118.7(9) . . ?
C103 C102 H102 120.7 . . ?
C101 C102 H102 120.7 . . ?
C102 C103 C104 120.4(8) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C103 C104 C113 117.2(8) . . ?
C103 C104 C105 124.9(8) . . ?
C113 C104 C105 117.9(9) . . ?
C106 C105 C104 121.5(9) . . ?
C106 C105 H105 119.2 . . ?
C104 C105 H105 119.2 . . ?
C105 C106 C107 121.4(8) . . ?
C105 C106 H106 119.3 . . ?
C107 C106 H106 119.3 . . ?
C112 C107 C108 117.9(9) . . ?
C112 C107 C106 119.0(9) . . ?
C108 C107 C106 123.1(8) . . ?
C109 C108 C107 119.9(8) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 120.4(10) . . ?
C108 C109 H109 119.8 . . ?
C110 C109 H109 119.8 . . ?
C109 C110 C111 121.8(9) . . ?
C109 C110 H110 119.1 . . ?
C111 C110 H110 119.1 . . ?
C112 C111 C110 117.0(8) . . ?
C112 C111 Pd1 113.4(7) . . ?
C110 C111 Pd1 129.6(7) . . ?
C111 C112 C107 122.9(9) . . ?
C111 C112 C113 118.1(8) . . ?
C107 C112 C113 118.8(8) . . ?
N100 C113 C104 122.3(8) . . ?
N100 C113 C112 116.7(7) . . ?
C104 C113 C112 121.0(8) . . ?
C211 Pd2 N21 178.3(3) . . ?
C211 Pd2 N200 81.0(3) . . ?
N21 Pd2 N200 99.4(2) . . ?
C211 Pd2 P2 99.1(2) . . ?
N21 Pd2 P2 79.90(16) . . ?
N200 Pd2 P2 158.80(17) . . ?
C211 Pd2 Cu2 106.2(2) . . ?
N21 Pd2 Cu2 75.57(18) . . ?
N200 Pd2 Cu2 83.66(16) . . ?
P2 Pd2 Cu2 116.21(6) . . ?
N22 Cu2 Cl2 173.9(2) . . ?
N22 Cu2 Pd2 85.03(19) . . ?
Cl2 Cu2 Pd2 98.61(7) . . ?
C51 P2 C61 106.8(4) . . ?
C51 P2 C21 105.8(4) . . ?
C61 P2 C21 105.3(3) . . ?
C51 P2 Pd2 119.7(3) . . ?
C61 P2 Pd2 119.1(3) . . ?
C21 P2 Pd2 97.8(2) . . ?
C22 N21 C29 118.7(7) . . ?
C22 N21 Pd2 117.1(5) . . ?
C29 N21 Pd2 122.7(5) . . ?
C29 N22 C28 119.6(7) . . ?
C29 N22 Cu2 123.5(5) . . ?
C28 N22 Cu2 115.7(6) . . ?
C201 N200 C213 118.8(7) . . ?
C201 N200 Pd2 130.2(5) . . ?
C213 N200 Pd2 110.3(5) . . ?
C22 C21 P2 110.7(5) . . ?
C22 C21 H21A 109.5 . . ?
P2 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N21 C22 C23 122.1(7) . . ?
N21 C22 C21 115.8(6) . . ?
C23 C22 C21 122.1(7) . . ?
C24 C23 C22 118.8(8) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 120.5(8) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C29 117.7(7) . . ?
C24 C25 C26 125.2(8) . . ?
C29 C25 C26 117.1(8) . . ?
C27 C26 C25 119.8(8) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 122.7(8) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
O2 C28 N22 118.8(8) . . ?
O2 C28 C27 123.7(7) . . ?
N22 C28 C27 117.5(8) . . ?
N21 C29 N22 115.7(7) . . ?
N21 C29 C25 121.2(7) . . ?
N22 C29 C25 123.1(7) . . ?
C52 C51 C53 111.4(7) . . ?
C52 C51 P2 111.5(5) . . ?
C53 C51 P2 109.3(5) . . ?
C52 C51 H51 108.2 . . ?
C53 C51 H51 108.2 . . ?
P2 C51 H51 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C61 C63 111.3(6) . . ?
C62 C61 P2 110.2(5) . . ?
C63 C61 P2 113.0(6) . . ?
C62 C61 H61 107.4 . . ?
C63 C61 H61 107.4 . . ?
P2 C61 H61 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N200 C201 C202 122.6(7) . . ?
N200 C201 H201 118.7 . . ?
C202 C201 H201 118.7 . . ?
C203 C202 C201 119.7(8) . . ?
C203 C202 H202 120.1 . . ?
C201 C202 H202 120.1 . . ?
C202 C203 C204 119.4(7) . . ?
C202 C203 H203 120.3 . . ?
C204 C203 H203 120.3 . . ?
C213 C204 C203 117.4(7) . . ?
C213 C204 C205 118.8(7) . . ?
C203 C204 C205 123.8(8) . . ?
C206 C205 C204 120.1(8) . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C205 C206 C207 121.8(8) . . ?
C205 C206 H206 119.1 . . ?
C207 C206 H206 119.1 . . ?
C208 C207 C206 123.4(7) . . ?
C208 C207 C212 116.6(7) . . ?
C206 C207 C212 120.0(7) . . ?
C209 C208 C207 120.3(8) . . ?
C209 C208 H208 119.8 . . ?
C207 C208 H208 119.8 . . ?
C208 C209 C210 121.0(8) . . ?
C208 C209 H209 119.5 . . ?
C210 C209 H209 119.5 . . ?
C211 C210 C209 120.5(7) . . ?
C211 C210 H210 119.7 . . ?
C209 C210 H210 119.7 . . ?
C212 C211 C210 117.6(7) . . ?
C212 C211 Pd2 112.8(5) . . ?
C210 C211 Pd2 129.5(6) . . ?
C211 C212 C207 123.7(7) . . ?
C211 C212 C213 118.7(7) . . ?
C207 C212 C213 117.6(7) . . ?
N200 C213 C204 122.1(7) . . ?
N200 C213 C212 116.4(7) . . ?
C204 C213 C212 121.6(7) . . ?
Cl11 C1 Cl12 112.2(5) . . ?
Cl11 C1 H1A 109.2 . . ?
Cl12 C1 H1A 109.2 . . ?
Cl11 C1 H1B 109.2 . . ?
Cl12 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
Cl22 C2 Cl21 111.6(5) . . ?
Cl22 C2 H2A 109.3 . . ?
Cl21 C2 H2A 109.3 . . ?
Cl22 C2 H2B 109.3 . . ?
Cl21 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
Cl31 C3 Cl32 111.5(5) . . ?
Cl31 C3 H3A 109.3 . . ?
Cl32 C3 H3A 109.3 . . ?
Cl31 C3 H3B 109.3 . . ?
Cl32 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
Cl42 C4 Cl41 111.2(5) . . ?
Cl42 C4 H4A 109.4 . . ?
Cl41 C4 H4A 109.4 . . ?
Cl42 C4 H4B 109.4 . . ?
Cl41 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
Cl51 C5 Cl52 114.4(6) . . ?
Cl51 C5 H5A 108.7 . . ?
Cl52 C5 H5A 108.7 . . ?
Cl51 C5 H5B 108.7 . . ?
Cl52 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
Cl61 C6 Cl62 109.6(12) . . ?
Cl61 C6 H6A 109.8 . . ?
Cl62 C6 H6A 109.8 . . ?
Cl61 C6 H6B 109.8 . . ?
Cl62 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
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 C111 2.015(9) . ?
Pd1 N100 2.152(7) . ?
Pd1 N11 2.156(6) . ?
Pd1 P1 2.230(2) . ?
Pd1 Cu1 2.8182(13) . ?
Cu1 N12 1.904(7) . ?
Cu1 Cl1 2.125(2) . ?
P1 C31 1.839(8) . ?
P1 C41 1.844(8) . ?
P1 C11 1.846(8) . ?
O1 C18 1.249(11) . ?
N11 C12 1.336(11) . ?
N11 C19 1.368(11) . ?
N12 C18 1.365(11) . ?
N12 C19 1.378(11) . ?
N100 C101 1.333(12) . ?
N100 C113 1.356(11) . ?
C11 C12 1.485(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.382(13) . ?
C13 C14 1.377(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(13) . ?
C14 H14 0.9500 . ?
C15 C19 1.413(12) . ?
C15 C16 1.430(13) . ?
C16 C17 1.339(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.463(13) . ?
C17 H17 0.9500 . ?
C31 C33 1.518(13) . ?
C31 C32 1.538(12) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C42 1.516(12) . ?
C41 C43 1.544(12) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C101 C102 1.401(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.375(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.398(15) . ?
C103 H103 0.9500 . ?
C104 C113 1.416(12) . ?
C104 C105 1.431(13) . ?
C105 C106 1.346(15) . ?
C105 H105 0.9500 . ?
C106 C107 1.429(14) . ?
C106 H106 0.9500 . ?
C107 C112 1.417(12) . ?
C107 C108 1.421(14) . ?
C108 C109 1.370(15) . ?
C108 H108 0.9500 . ?
C109 C110 1.397(14) . ?
C109 H109 0.9500 . ?
C110 C111 1.403(14) . ?
C110 H110 0.9500 . ?
C111 C112 1.378(13) . ?
C112 C113 1.426(13) . ?
Pd2 C211 2.012(7) . ?
Pd2 N21 2.143(6) . ?
Pd2 N200 2.146(6) . ?
Pd2 P2 2.2276(18) . ?
Pd2 Cu2 2.7809(12) . ?
Cu2 N22 1.904(7) . ?
Cu2 Cl2 2.136(2) . ?
P2 C51 1.844(8) . ?
P2 C61 1.845(7) . ?
P2 C21 1.849(7) . ?
O2 C28 1.245(11) . ?
N21 C22 1.344(10) . ?
N21 C29 1.360(10) . ?
N22 C29 1.372(11) . ?
N22 C28 1.400(10) . ?
N200 C201 1.327(10) . ?
N200 C213 1.363(11) . ?
C21 C22 1.500(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.399(11) . ?
C23 C24 1.373(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(12) . ?
C24 H24 0.9500 . ?
C25 C29 1.422(12) . ?
C25 C26 1.437(12) . ?
C26 C27 1.340(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.454(13) . ?
C27 H27 0.9500 . ?
C51 C52 1.518(11) . ?
C51 C53 1.537(11) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.527(11) . ?
C61 C63 1.540(11) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C201 C202 1.395(11) . ?
C201 H201 0.9500 . ?
C202 C203 1.361(13) . ?
C202 H202 0.9500 . ?
C203 C204 1.420(12) . ?
C203 H203 0.9500 . ?
C204 C213 1.409(11) . ?
C204 C205 1.438(12) . ?
C205 C206 1.368(13) . ?
C205 H205 0.9500 . ?
C206 C207 1.417(12) . ?
C206 H206 0.9500 . ?
C207 C208 1.409(12) . ?
C207 C212 1.428(11) . ?
C208 C209 1.378(12) . ?
C208 H208 0.9500 . ?
C209 C210 1.413(12) . ?
C209 H209 0.9500 . ?
C210 C211 1.387(11) . ?
C210 H210 0.9500 . ?
C211 C212 1.382(11) . ?
C212 C213 1.434(11) . ?
C1 Cl11 1.753(7) . ?
C1 Cl12 1.755(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl22 1.756(6) . ?
C2 Cl21 1.760(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 Cl31 1.769(8) . ?
C3 Cl32 1.769(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 Cl42 1.751(11) . ?
C4 Cl41 1.772(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 Cl51 1.749(7) . ?
C5 Cl52 1.751(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 Cl61 1.756(9) . ?
C6 Cl62 1.759(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C11 C12 86.0(6) . . . . ?
C41 P1 C11 C12 -162.3(6) . . . . ?
Pd1 P1 C11 C12 -37.3(6) . . . . ?
C19 N11 C12 C13 3.6(12) . . . . ?
Pd1 N11 C12 C13 -166.0(7) . . . . ?
C19 N11 C12 C11 -171.3(7) . . . . ?
Pd1 N11 C12 C11 19.1(9) . . . . ?
P1 C11 C12 N11 14.8(9) . . . . ?
P1 C11 C12 C13 -160.3(7) . . . . ?
N11 C12 C13 C14 3.4(14) . . . . ?
C11 C12 C13 C14 178.1(8) . . . . ?
C12 C13 C14 C15 -4.0(14) . . . . ?
C13 C14 C15 C19 -1.9(13) . . . . ?
C13 C14 C15 C16 -177.1(9) . . . . ?
C14 C15 C16 C17 173.9(8) . . . . ?
C19 C15 C16 C17 -1.3(12) . . . . ?
C15 C16 C17 C18 -2.6(12) . . . . ?
C19 N12 C18 O1 -179.6(7) . . . . ?
Cu1 N12 C18 O1 14.1(10) . . . . ?
C19 N12 C18 C17 1.3(11) . . . . ?
Cu1 N12 C18 C17 -164.9(6) . . . . ?
C16 C17 C18 O1 -176.4(8) . . . . ?
C16 C17 C18 N12 2.7(12) . . . . ?
C12 N11 C19 N12 169.4(7) . . . . ?
Pd1 N11 C19 N12 -21.7(9) . . . . ?
C12 N11 C19 C15 -9.8(11) . . . . ?
Pd1 N11 C19 C15 159.2(6) . . . . ?
C18 N12 C19 N11 175.4(7) . . . . ?
Cu1 N12 C19 N11 -19.5(9) . . . . ?
C18 N12 C19 C15 -5.4(11) . . . . ?
Cu1 N12 C19 C15 159.7(6) . . . . ?
C14 C15 C19 N11 8.9(11) . . . . ?
C16 C15 C19 N11 -175.5(7) . . . . ?
C14 C15 C19 N12 -170.2(7) . . . . ?
C16 C15 C19 N12 5.4(11) . . . . ?
C41 P1 C31 C33 64.3(7) . . . . ?
C11 P1 C31 C33 175.0(6) . . . . ?
Pd1 P1 C31 C33 -76.5(6) . . . . ?
C41 P1 C31 C32 -171.7(6) . . . . ?
C11 P1 C31 C32 -61.0(7) . . . . ?
Pd1 P1 C31 C32 47.5(7) . . . . ?
C31 P1 C41 C42 -179.9(6) . . . . ?
C11 P1 C41 C42 68.2(7) . . . . ?
Pd1 P1 C41 C42 -40.1(7) . . . . ?
C31 P1 C41 C43 55.0(7) . . . . ?
C11 P1 C41 C43 -56.9(7) . . . . ?
Pd1 P1 C41 C43 -165.2(5) . . . . ?
C113 N100 C101 C102 -0.6(12) . . . . ?
Pd1 N100 C101 C102 -171.8(6) . . . . ?
N100 C101 C102 C103 1.4(12) . . . . ?
C101 C102 C103 C104 -2.5(12) . . . . ?
C102 C103 C104 C113 2.7(11) . . . . ?
C102 C103 C104 C105 -178.1(8) . . . . ?
C103 C104 C105 C106 177.1(8) . . . . ?
C113 C104 C105 C106 -3.8(12) . . . . ?
C104 C105 C106 C107 1.0(13) . . . . ?
C105 C106 C107 C112 4.5(13) . . . . ?
C105 C106 C107 C108 -175.0(8) . . . . ?
C112 C107 C108 C109 -0.6(13) . . . . ?
C106 C107 C108 C109 178.9(9) . . . . ?
C107 C108 C109 C110 2.8(14) . . . . ?
C108 C109 C110 C111 -2.9(15) . . . . ?
C109 C110 C111 C112 0.6(13) . . . . ?
C109 C110 C111 Pd1 -179.8(7) . . . . ?
C110 C111 C112 C107 1.6(12) . . . . ?
Pd1 C111 C112 C107 -178.0(6) . . . . ?
C110 C111 C112 C113 -172.5(8) . . . . ?
Pd1 C111 C112 C113 7.9(10) . . . . ?
C108 C107 C112 C111 -1.7(12) . . . . ?
C106 C107 C112 C111 178.8(8) . . . . ?
C108 C107 C112 C113 172.4(7) . . . . ?
C106 C107 C112 C113 -7.1(12) . . . . ?
C101 N100 C113 C104 0.9(11) . . . . ?
Pd1 N100 C113 C104 173.7(6) . . . . ?
C101 N100 C113 C112 178.9(7) . . . . ?
Pd1 N100 C113 C112 -8.3(8) . . . . ?
C103 C104 C113 N100 -1.9(11) . . . . ?
C105 C104 C113 N100 178.8(7) . . . . ?
C103 C104 C113 C112 -179.8(7) . . . . ?
C105 C104 C113 C112 0.9(11) . . . . ?
C111 C112 C113 N100 0.8(11) . . . . ?
C107 C112 C113 N100 -173.6(7) . . . . ?
C111 C112 C113 C104 178.8(7) . . . . ?
C107 C112 C113 C104 4.5(11) . . . . ?
C51 P2 C21 C22 87.8(6) . . . . ?
C61 P2 C21 C22 -159.3(5) . . . . ?
Pd2 P2 C21 C22 -36.1(6) . . . . ?
C29 N21 C22 C23 5.2(11) . . . . ?
Pd2 N21 C22 C23 -161.3(6) . . . . ?
C29 N21 C22 C21 -172.5(7) . . . . ?
Pd2 N21 C22 C21 21.0(8) . . . . ?
P2 C21 C22 N21 12.7(9) . . . . ?
P2 C21 C22 C23 -164.9(7) . . . . ?
N21 C22 C23 C24 4.0(13) . . . . ?
C21 C22 C23 C24 -178.5(8) . . . . ?
C22 C23 C24 C25 -7.5(13) . . . . ?
C23 C24 C25 C29 1.9(13) . . . . ?
C23 C24 C25 C26 -174.7(9) . . . . ?
C24 C25 C26 C27 175.0(9) . . . . ?
C29 C25 C26 C27 -1.7(13) . . . . ?
C25 C26 C27 C28 -2.5(14) . . . . ?
C29 N22 C28 O2 178.8(7) . . . . ?
Cu2 N22 C28 O2 11.1(10) . . . . ?
C29 N22 C28 C27 -1.7(11) . . . . ?
Cu2 N22 C28 C27 -169.4(6) . . . . ?
C26 C27 C28 O2 -176.2(9) . . . . ?
C26 C27 C28 N22 4.3(13) . . . . ?
C22 N21 C29 N22 169.1(7) . . . . ?
Pd2 N21 C29 N22 -25.2(9) . . . . ?
C22 N21 C29 C25 -11.0(11) . . . . ?
Pd2 N21 C29 C25 154.7(6) . . . . ?
C28 N22 C29 N21 177.4(7) . . . . ?
Cu2 N22 C29 N21 -15.9(10) . . . . ?
C28 N22 C29 C25 -2.6(12) . . . . ?
Cu2 N22 C29 C25 164.2(6) . . . . ?
C24 C25 C29 N21 7.5(12) . . . . ?
C26 C25 C29 N21 -175.6(7) . . . . ?
C24 C25 C29 N22 -172.6(8) . . . . ?
C26 C25 C29 N22 4.3(12) . . . . ?
C61 P2 C51 C52 -174.5(5) . . . . ?
C21 P2 C51 C52 -62.6(6) . . . . ?
Pd2 P2 C51 C52 46.2(6) . . . . ?
C61 P2 C51 C53 61.9(6) . . . . ?
C21 P2 C51 C53 173.7(5) . . . . ?
Pd2 P2 C51 C53 -77.4(6) . . . . ?
C51 P2 C61 C62 176.1(6) . . . . ?
C21 P2 C61 C62 64.0(6) . . . . ?
Pd2 P2 C61 C62 -44.3(6) . . . . ?
C51 P2 C61 C63 51.0(6) . . . . ?
C21 P2 C61 C63 -61.2(6) . . . . ?
Pd2 P2 C61 C63 -169.5(4) . . . . ?
C213 N200 C201 C202 -2.1(11) . . . . ?
Pd2 N200 C201 C202 -171.3(5) . . . . ?
N200 C201 C202 C203 0.6(12) . . . . ?
C201 C202 C203 C204 0.5(12) . . . . ?
C202 C203 C204 C213 -0.2(11) . . . . ?
C202 C203 C204 C205 -179.2(8) . . . . ?
C213 C204 C205 C206 -1.7(12) . . . . ?
C203 C204 C205 C206 177.3(8) . . . . ?
C204 C205 C206 C207 1.2(12) . . . . ?
C205 C206 C207 C208 -176.3(8) . . . . ?
C205 C206 C207 C212 1.6(12) . . . . ?
C206 C207 C208 C209 176.3(8) . . . . ?
C212 C207 C208 C209 -1.7(11) . . . . ?
C207 C208 C209 C210 5.0(12) . . . . ?
C208 C209 C210 C211 -3.4(12) . . . . ?
C209 C210 C211 C212 -1.5(11) . . . . ?
C209 C210 C211 Pd2 -178.4(6) . . . . ?
C210 C211 C212 C207 5.0(11) . . . . ?
Pd2 C211 C212 C207 -177.6(6) . . . . ?
C210 C211 C212 C213 -172.7(7) . . . . ?
Pd2 C211 C212 C213 4.6(9) . . . . ?
C208 C207 C212 C211 -3.4(11) . . . . ?
C206 C207 C212 C211 178.5(7) . . . . ?
C208 C207 C212 C213 174.3(7) . . . . ?
C206 C207 C212 C213 -3.7(11) . . . . ?
C201 N200 C213 C204 2.4(11) . . . . ?
Pd2 N200 C213 C204 173.6(6) . . . . ?
C201 N200 C213 C212 -179.2(7) . . . . ?
Pd2 N200 C213 C212 -8.0(8) . . . . ?
C203 C204 C213 N200 -1.3(11) . . . . ?
C205 C204 C213 N200 177.8(7) . . . . ?
C203 C204 C213 C212 -179.6(7) . . . . ?
C205 C204 C213 C212 -0.5(11) . . . . ?
C211 C212 C213 N200 2.7(10) . . . . ?
C207 C212 C213 N200 -175.2(7) . . . . ?
C211 C212 C213 C204 -178.9(7) . . . . ?
C207 C212 C213 C204 3.2(11) . . . . ?
