#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:35:19 +0100 (vie 25 de mar de 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014836.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_7014836
loop_
_publ_author_name
'Gu, Shaojin'
'Xu, Daichao'
'Chen, Wanzhi'
_publ_section_title
;
 Heterobimetallic complexes containing an N-heterocyclic carbene based
 multidentate ligand and catalyzed tandem click/Sonogashira reactions.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1576
_journal_page_last               1583
_journal_paper_doi               10.1039/c0dt01211d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C46 H36 Cu F18 N12 P3 Pd'
_chemical_formula_weight         1361.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.695(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9896(6)
_cell_length_b                   13.9782(4)
_cell_length_c                   17.6873(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5342.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23861
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.7798
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         9387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                5494
_reflns_number_total             9387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01211D.TXT
_cod_data_source_block           100113_gsjr1292
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7014836
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.257286(14) 0.62457(3) 0.060848(19) 0.03785(12) Uani 1 1 d . . .
Cu1 Cu 0.23081(3) 0.26576(5) 0.15545(3) 0.05620(19) Uani 1 1 d . . .
N1 N 0.33819(15) 0.7048(3) 0.0648(2) 0.0419(9) Uani 1 1 d . . .
N2 N 0.19674(16) 0.7270(3) 0.0031(2) 0.0459(10) Uani 1 1 d . . .
N3 N 0.13741(16) 0.5402(3) 0.0016(2) 0.0469(10) Uani 1 1 d . . .
N4 N 0.16644(15) 0.4872(3) 0.1163(2) 0.0403(9) Uani 1 1 d . . .
N5 N 0.31695(14) 0.4291(3) 0.0909(2) 0.0379(9) Uani 1 1 d . . .
N6 N 0.36045(15) 0.5406(3) 0.1653(2) 0.0391(9) Uani 1 1 d . . .
N7 N 0.29192(18) 0.2347(3) 0.2497(2) 0.0559(11) Uani 1 1 d . . .
N8 N 0.22651(16) 0.3965(3) 0.2137(2) 0.0421(10) Uani 1 1 d . . .
N9 N 0.16648(17) 0.1850(3) 0.0916(2) 0.0523(11) Uani 1 1 d . . .
N10 N 0.24286(15) 0.3134(3) 0.0484(2) 0.0391(9) Uani 1 1 d . . .
N12 N 0.0190(6) 0.6996(9) 0.0182(7) 0.166(5) Uani 1 1 d . . .
N13 N 0.5830(3) 0.0260(5) 0.5014(4) 0.103(2) Uani 1 1 d . . .
C1 C 0.1288(3) 0.1207(4) 0.1132(3) 0.0729(17) Uani 1 1 d . . .
H1 H 0.1325 0.1073 0.1653 0.088 Uiso 1 1 calc R . .
C2 C 0.0839(3) 0.0723(5) 0.0613(4) 0.085(2) Uani 1 1 d . . .
H2 H 0.0589 0.0271 0.0790 0.101 Uiso 1 1 calc R . .
C3 C 0.0766(2) 0.0909(4) -0.0150(4) 0.0729(17) Uani 1 1 d . . .
H3 H 0.0460 0.0600 -0.0498 0.087 Uiso 1 1 calc R . .
C4 C 0.1161(2) 0.1582(4) -0.0408(3) 0.0538(14) Uani 1 1 d . . .
C5 C 0.1116(2) 0.1858(4) -0.1202(3) 0.0634(15) Uani 1 1 d . . .
H5 H 0.0836 0.1543 -0.1579 0.076 Uiso 1 1 calc R . .
C6 C 0.1462(2) 0.2546(4) -0.1407(3) 0.0609(15) Uani 1 1 d . . .
H6 H 0.1407 0.2727 -0.1922 0.073 Uiso 1 1 calc R . .
C7 C 0.1923(2) 0.3023(3) -0.0854(3) 0.0449(12) Uani 1 1 d . . .
C8 C 0.2283(2) 0.3791(4) -0.1021(3) 0.0504(12) Uani 1 1 d . . .
H8 H 0.2236 0.4017 -0.1523 0.060 Uiso 1 1 calc R . .
C9 C 0.2703(2) 0.4210(3) -0.0453(3) 0.0479(12) Uani 1 1 d . . .
H9 H 0.2946 0.4719 -0.0559 0.058 Uiso 1 1 calc R . .
C10 C 0.27546(19) 0.3849(3) 0.0290(2) 0.0397(11) Uani 1 1 d . . .
C11 C 0.20007(19) 0.2733(3) -0.0088(3) 0.0416(11) Uani 1 1 d . . .
C12 C 0.16029(19) 0.2023(3) 0.0152(3) 0.0438(12) Uani 1 1 d . . .
C13 C 0.36676(19) 0.3883(4) 0.1399(3) 0.0461(12) Uani 1 1 d . . .
H13 H 0.3792 0.3247 0.1406 0.055 Uiso 1 1 calc R . .
C14 C 0.3933(2) 0.4583(4) 0.1858(3) 0.0499(13) Uani 1 1 d . . .
H14 H 0.4279 0.4523 0.2248 0.060 Uiso 1 1 calc R . .
C15 C 0.31348(17) 0.5228(4) 0.1074(2) 0.0380(11) Uani 1 1 d . . .
C16 C 0.3742(2) 0.6384(4) 0.1924(3) 0.0499(13) Uani 1 1 d . . .
H16A H 0.4113 0.6386 0.2318 0.060 Uiso 1 1 calc R . .
H16B H 0.3403 0.6625 0.2152 0.060 Uiso 1 1 calc R . .
C17 C 0.3833(2) 0.7023(3) 0.1274(3) 0.0441(12) Uani 1 1 d . . .
C18 C 0.4366(2) 0.7560(4) 0.1311(3) 0.0634(15) Uani 1 1 d . . .
H18 H 0.4671 0.7551 0.1753 0.076 Uiso 1 1 calc R . .
C19 C 0.4442(3) 0.8099(4) 0.0700(4) 0.0788(19) Uani 1 1 d . . .
H19 H 0.4797 0.8467 0.0724 0.095 Uiso 1 1 calc R . .
C20 C 0.3997(3) 0.8107(4) 0.0045(4) 0.0708(17) Uani 1 1 d . . .
H20 H 0.4046 0.8465 -0.0382 0.085 Uiso 1 1 calc R . .
C21 C 0.3477(2) 0.7570(4) 0.0044(3) 0.0525(13) Uani 1 1 d . . .
H21 H 0.3173 0.7567 -0.0399 0.063 Uiso 1 1 calc R . .
C22 C 0.2068(2) 0.8201(4) 0.0181(3) 0.0570(14) Uani 1 1 d . . .
H22 H 0.2384 0.8374 0.0582 0.068 Uiso 1 1 calc R . .
C23 C 0.1726(3) 0.8910(4) -0.0229(3) 0.0731(17) Uani 1 1 d . . .
H23 H 0.1808 0.9552 -0.0112 0.088 Uiso 1 1 calc R . .
C24 C 0.1256(3) 0.8644(5) -0.0820(3) 0.0815(19) Uani 1 1 d . . .
H24 H 0.1024 0.9108 -0.1122 0.098 Uiso 1 1 calc R . .
C25 C 0.1133(2) 0.7692(5) -0.0961(3) 0.0681(17) Uani 1 1 d . . .
H25 H 0.0806 0.7507 -0.1347 0.082 Uiso 1 1 calc R . .
C26 C 0.1496(2) 0.7006(4) -0.0528(3) 0.0488(13) Uani 1 1 d . . .
C27 C 0.1379(2) 0.5965(4) -0.0683(3) 0.0578(15) Uani 1 1 d . . .
H27A H 0.0983 0.5890 -0.1027 0.069 Uiso 1 1 calc R . .
H27B H 0.1696 0.5714 -0.0944 0.069 Uiso 1 1 calc R . .
C28 C 0.0925(2) 0.4772(4) 0.0151(3) 0.0563(14) Uani 1 1 d . . .
H28 H 0.0564 0.4613 -0.0189 0.068 Uiso 1 1 calc R . .
C29 C 0.1105(2) 0.4434(4) 0.0864(3) 0.0510(13) Uani 1 1 d . . .
H29 H 0.0896 0.3990 0.1113 0.061 Uiso 1 1 calc R . .
C30 C 0.18346(18) 0.5464(3) 0.0627(2) 0.0414(12) Uani 1 1 d . . .
C31 C 0.2013(2) 0.4799(4) 0.1930(3) 0.0424(12) Uani 1 1 d . . .
C32 C 0.2081(2) 0.5616(4) 0.2390(3) 0.0559(13) Uani 1 1 d . . .
H32 H 0.1892 0.6189 0.2211 0.067 Uiso 1 1 calc R . .
C33 C 0.2431(3) 0.5551(4) 0.3107(3) 0.0674(16) Uani 1 1 d . . .
H33 H 0.2476 0.6079 0.3432 0.081 Uiso 1 1 calc R . .
C34 C 0.2723(2) 0.4691(4) 0.3354(3) 0.0609(15) Uani 1 1 d . . .
C35 C 0.3132(3) 0.4581(6) 0.4085(3) 0.093(2) Uani 1 1 d . . .
H35 H 0.3175 0.5077 0.4441 0.112 Uiso 1 1 calc R . .
C36 C 0.3448(3) 0.3776(6) 0.4253(4) 0.100(2) Uani 1 1 d . . .
H36 H 0.3703 0.3720 0.4733 0.120 Uiso 1 1 calc R . .
C37 C 0.3412(2) 0.2998(5) 0.3734(3) 0.0677(16) Uani 1 1 d . . .
C38 C 0.3768(3) 0.2175(6) 0.3863(5) 0.093(2) Uani 1 1 d . . .
H38 H 0.4048 0.2101 0.4323 0.111 Uiso 1 1 calc R . .
C39 C 0.3708(3) 0.1477(6) 0.3324(4) 0.092(2) Uani 1 1 d . . .
H39 H 0.3957 0.0935 0.3404 0.110 Uiso 1 1 calc R . .
C40 C 0.3270(3) 0.1573(4) 0.2643(3) 0.0740(17) Uani 1 1 d . . .
H40 H 0.3223 0.1080 0.2284 0.089 Uiso 1 1 calc R . .
C41 C 0.2989(2) 0.3058(4) 0.3030(3) 0.0507(13) Uani 1 1 d . . .
C42 C 0.2643(2) 0.3922(4) 0.2844(3) 0.0453(12) Uani 1 1 d . . .
C43 C 0.5418(3) 0.1083(5) 0.6119(4) 0.111(2) Uani 1 1 d . . .
H43A H 0.5284 0.0601 0.6439 0.167 Uiso 1 1 calc R . .
H43B H 0.5076 0.1492 0.5915 0.167 Uiso 1 1 calc R . .
H43C H 0.5742 0.1456 0.6420 0.167 Uiso 1 1 calc R . .
C44 C 0.5647(3) 0.0631(5) 0.5495(4) 0.0760(18) Uani 1 1 d . . .
C45 C 0.0734(5) 0.7707(8) 0.1471(8) 0.157(4) Uani 1 1 d . . .
H45A H 0.0606 0.8358 0.1511 0.235 Uiso 1 1 calc R . .
H45B H 0.1175 0.7685 0.1503 0.235 Uiso 1 1 calc R . .
H45C H 0.0623 0.7338 0.1883 0.235 Uiso 1 1 calc R . .
C46 C 0.0437(6) 0.7322(9) 0.0756(10) 0.134(5) Uani 1 1 d . . .
P1 P 0.26453(8) 0.85779(12) 0.26891(10) 0.0751(5) Uani 1 1 d . . .
P2 P 0.46509(6) 0.11009(13) 0.13673(8) 0.0675(4) Uani 1 1 d . . .
P3 P 0.00682(6) 0.02630(12) 0.26267(7) 0.0582(4) Uani 1 1 d . . .
F1 F 0.2431(2) 0.7848(3) 0.2019(2) 0.1492(18) Uani 1 1 d . . .
F2 F 0.3110(3) 0.7779(4) 0.3082(3) 0.161(2) Uani 1 1 d . . .
F3 F 0.3144(3) 0.8875(6) 0.2302(5) 0.251(4) Uani 1 1 d . . .
F4 F 0.2876(3) 0.9230(5) 0.3361(4) 0.251(4) Uani 1 1 d . . .
F5 F 0.2205(3) 0.9329(4) 0.2357(5) 0.250(4) Uani 1 1 d . . .
F6 F 0.2174(4) 0.8117(6) 0.3076(5) 0.258(4) Uani 1 1 d . . .
F7 F 0.4523(3) 0.0398(4) 0.0721(3) 0.219(3) Uani 1 1 d . . .
F8 F 0.53476(19) 0.1065(6) 0.1445(2) 0.234(4) Uani 1 1 d . . .
F9 F 0.4622(2) 0.1851(4) 0.0696(3) 0.170(2) Uani 1 1 d . . .
F10 F 0.4763(3) 0.1933(5) 0.1952(3) 0.215(3) Uani 1 1 d . . .
F11 F 0.39615(18) 0.1300(5) 0.1273(3) 0.195(3) Uani 1 1 d . . .
F12 F 0.4702(3) 0.0502(5) 0.2060(3) 0.227(3) Uani 1 1 d . . .
F13 F 0.00700(17) -0.0782(3) 0.2940(2) 0.1167(13) Uani 1 1 d . . .
F14 F -0.00356(18) -0.0105(3) 0.17758(19) 0.1139(13) Uani 1 1 d . . .
F15 F -0.06471(15) 0.0326(4) 0.2551(2) 0.1397(18) Uani 1 1 d . . .
F16 F 0.00792(19) 0.1306(3) 0.2306(2) 0.1238(14) Uani 1 1 d . . .
F17 F 0.0166(2) 0.0615(4) 0.3471(2) 0.1480(18) Uani 1 1 d . . .
F18 F 0.07867(14) 0.0218(3) 0.2689(2) 0.1190(14) 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'
Pd Pd -0.9988 1.0072 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
C30 Pd1 C15 92.74(18) . . ?
C30 Pd1 N2 86.30(17) . . ?
C15 Pd1 N2 175.43(17) . . ?
C30 Pd1 N1 176.83(16) . . ?
C15 Pd1 N1 84.80(16) . . ?
N2 Pd1 N1 96.31(15) . . ?
N7 Cu1 N9 130.66(18) . . ?
N7 Cu1 N10 131.06(15) . . ?
N9 Cu1 N10 82.06(15) . . ?
N7 Cu1 N8 82.16(17) . . ?
N9 Cu1 N8 132.66(15) . . ?
N10 Cu1 N8 101.14(14) . . ?
C21 N1 C17 118.0(4) . . ?
C21 N1 Pd1 121.5(3) . . ?
C17 N1 Pd1 120.4(3) . . ?
C22 N2 C26 119.2(4) . . ?
C22 N2 Pd1 120.2(3) . . ?
C26 N2 Pd1 120.4(4) . . ?
C30 N3 C28 111.1(4) . . ?
C30 N3 C27 121.5(4) . . ?
C28 N3 C27 127.4(4) . . ?
C30 N4 C29 110.0(4) . . ?
C30 N4 C31 122.3(4) . . ?
C29 N4 C31 127.6(4) . . ?
C15 N5 C13 109.6(4) . . ?
C15 N5 C10 122.2(4) . . ?
C13 N5 C10 128.2(4) . . ?
C15 N6 C14 109.9(4) . . ?
C15 N6 C16 120.7(4) . . ?
C14 N6 C16 129.1(4) . . ?
C40 N7 C41 118.3(5) . . ?
C40 N7 Cu1 128.4(4) . . ?
C41 N7 Cu1 113.3(3) . . ?
C31 N8 C42 116.6(4) . . ?
C31 N8 Cu1 133.4(3) . . ?
C42 N8 Cu1 109.5(3) . . ?
C1 N9 C12 117.1(4) . . ?
C1 N9 Cu1 129.7(4) . . ?
C12 N9 Cu1 113.2(3) . . ?
C10 N10 C11 117.0(4) . . ?
C10 N10 Cu1 130.8(3) . . ?
C11 N10 Cu1 110.9(3) . . ?
N9 C1 C2 123.0(5) . . ?
N9 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C12 C4 C3 117.0(5) . . ?
C12 C4 C5 119.0(5) . . ?
C3 C4 C5 123.9(5) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 121.5(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C11 C7 C8 117.2(4) . . ?
C11 C7 C6 118.1(4) . . ?
C8 C7 C6 124.6(5) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
N10 C10 C9 124.7(4) . . ?
N10 C10 N5 115.5(4) . . ?
C9 C10 N5 119.7(4) . . ?
N10 C11 C7 122.9(4) . . ?
N10 C11 C12 116.0(4) . . ?
C7 C11 C12 121.0(4) . . ?
N9 C12 C4 123.8(4) . . ?
N9 C12 C11 117.6(4) . . ?
C4 C12 C11 118.5(4) . . ?
C14 C13 N5 106.5(4) . . ?
C14 C13 H13 126.7 . . ?
N5 C13 H13 126.7 . . ?
C13 C14 N6 107.7(4) . . ?
C13 C14 H14 126.2 . . ?
N6 C14 H14 126.2 . . ?
N6 C15 N5 106.3(4) . . ?
N6 C15 Pd1 121.5(4) . . ?
N5 C15 Pd1 132.1(3) . . ?
N6 C16 C17 110.7(4) . . ?
N6 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N1 C17 C18 121.0(5) . . ?
N1 C17 C16 117.7(4) . . ?
C18 C17 C16 121.4(4) . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 117.6(5) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
N1 C21 C20 123.4(5) . . ?
N1 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
N2 C22 C23 123.1(5) . . ?
N2 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 117.8(6) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N2 C26 C25 120.3(5) . . ?
N2 C26 C27 119.1(4) . . ?
C25 C26 C27 120.6(5) . . ?
N3 C27 C26 113.3(4) . . ?
N3 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
N3 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 N3 107.1(4) . . ?
C29 C28 H28 126.5 . . ?
N3 C28 H28 126.5 . . ?
C28 C29 N4 106.8(4) . . ?
C28 C29 H29 126.6 . . ?
N4 C29 H29 126.6 . . ?
N3 C30 N4 104.9(4) . . ?
N3 C30 Pd1 121.7(3) . . ?
N4 C30 Pd1 133.3(3) . . ?
N8 C31 C32 124.7(4) . . ?
N8 C31 N4 116.9(4) . . ?
C32 C31 N4 118.4(4) . . ?
C33 C32 C31 118.1(5) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C32 C33 C34 119.9(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C42 C34 C33 117.8(5) . . ?
C42 C34 C35 118.8(6) . . ?
C33 C34 C35 123.3(6) . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 122.8(6) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C38 C37 C41 117.0(6) . . ?
C38 C37 C36 124.7(6) . . ?
C41 C37 C36 118.4(6) . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.8(6) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
N7 C40 C39 121.9(6) . . ?
N7 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
N7 C41 C37 122.7(5) . . ?
N7 C41 C42 118.1(4) . . ?
C37 C41 C42 119.1(5) . . ?
N8 C42 C34 122.7(5) . . ?
N8 C42 C41 117.0(4) . . ?
C34 C42 C41 120.3(4) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N13 C44 C43 178.6(8) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N12 C46 C45 178.6(15) . . ?
F3 P1 F5 96.1(5) . . ?
F3 P1 F6 170.9(5) . . ?
F5 P1 F6 91.6(5) . . ?
F3 P1 F4 91.5(5) . . ?
F5 P1 F4 89.1(4) . . ?
F6 P1 F4 93.5(5) . . ?
F3 P1 F1 88.7(4) . . ?
F5 P1 F1 94.6(3) . . ?
F6 P1 F1 85.9(4) . . ?
F4 P1 F1 176.3(3) . . ?
F3 P1 F2 85.7(4) . . ?
F5 P1 F2 177.5(4) . . ?
F6 P1 F2 86.7(4) . . ?
F4 P1 F2 89.2(3) . . ?
F1 P1 F2 87.2(2) . . ?
F12 P2 F7 103.7(4) . . ?
F12 P2 F8 89.2(3) . . ?
F7 P2 F8 95.2(4) . . ?
F12 P2 F11 96.7(3) . . ?
F7 P2 F11 89.7(3) . . ?
F8 P2 F11 171.2(4) . . ?
F12 P2 F10 83.9(4) . . ?
F7 P2 F10 172.3(4) . . ?
F8 P2 F10 86.0(4) . . ?
F11 P2 F10 88.2(4) . . ?
F12 P2 F9 172.8(4) . . ?
F7 P2 F9 83.4(3) . . ?
F8 P2 F9 89.4(3) . . ?
F11 P2 F9 84.0(3) . . ?
F10 P2 F9 89.0(4) . . ?
F17 P3 F15 91.3(3) . . ?
F17 P3 F13 88.0(3) . . ?
F15 P3 F13 91.1(2) . . ?
F17 P3 F18 89.3(2) . . ?
F15 P3 F18 178.7(2) . . ?
F13 P3 F18 90.1(2) . . ?
F17 P3 F16 92.5(3) . . ?
F15 P3 F16 90.0(2) . . ?
F13 P3 F16 178.8(3) . . ?
F18 P3 F16 88.8(2) . . ?
F17 P3 F14 179.2(3) . . ?
F15 P3 F14 88.4(2) . . ?
F13 P3 F14 91.4(2) . . ?
F18 P3 F14 91.1(2) . . ?
F16 P3 F14 88.1(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 C30 1.962(4) . ?
Pd1 C15 1.963(4) . ?
Pd1 N2 2.088(4) . ?
Pd1 N1 2.093(3) . ?
Cu1 N7 1.985(4) . ?
Cu1 N9 1.989(4) . ?
Cu1 N10 2.071(3) . ?
Cu1 N8 2.109(4) . ?
N1 C21 1.342(6) . ?
N1 C17 1.344(5) . ?
N2 C22 1.338(6) . ?
N2 C26 1.344(5) . ?
N3 C30 1.341(5) . ?
N3 C28 1.377(6) . ?
N3 C27 1.467(6) . ?
N4 C30 1.362(5) . ?
N4 C29 1.388(5) . ?
N4 C31 1.432(5) . ?
N5 C15 1.346(5) . ?
N5 C13 1.387(5) . ?
N5 C10 1.430(5) . ?
N6 C15 1.336(5) . ?
N6 C14 1.372(5) . ?
N6 C16 1.461(6) . ?
N7 C40 1.326(6) . ?
N7 C41 1.358(6) . ?
N8 C31 1.313(6) . ?
N8 C42 1.368(5) . ?
N9 C1 1.325(6) . ?
N9 C12 1.356(6) . ?
N10 C10 1.312(5) . ?
N10 C11 1.367(5) . ?
N12 C46 1.153(15) . ?
N13 C44 1.131(8) . ?
C1 C2 1.392(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.353(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(7) . ?
C3 H3 0.9300 . ?
C4 C12 1.395(6) . ?
C4 C5 1.443(7) . ?
C5 C6 1.318(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(6) . ?
C6 H6 0.9300 . ?
C7 C11 1.394(6) . ?
C7 C8 1.398(6) . ?
C8 C9 1.364(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(6) . ?
C9 H9 0.9300 . ?
C11 C12 1.439(6) . ?
C13 C14 1.335(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.499(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.384(6) . ?
C18 C19 1.353(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.368(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.495(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.337(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 C32 1.395(6) . ?
C32 C33 1.359(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(7) . ?
C33 H33 0.9300 . ?
C34 C42 1.394(7) . ?
C34 C35 1.439(7) . ?
C35 C36 1.328(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.416(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(9) . ?
C37 C41 1.412(6) . ?
C38 C39 1.354(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.402(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.433(7) . ?
C43 C44 1.442(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 C46 1.417(14) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
P1 F3 1.458(5) . ?
P1 F5 1.475(5) . ?
P1 F6 1.491(6) . ?
P1 F4 1.509(5) . ?
P1 F1 1.568(4) . ?
P1 F2 1.585(5) . ?
P2 F12 1.471(4) . ?
P2 F7 1.494(5) . ?
P2 F8 1.513(4) . ?
P2 F11 1.520(4) . ?
P2 F10 1.545(5) . ?
P2 F9 1.576(5) . ?
P3 F17 1.549(4) . ?
P3 F15 1.556(3) . ?
P3 F13 1.562(4) . ?
P3 F18 1.565(3) . ?
P3 F16 1.566(4) . ?
P3 F14 1.567(3) . ?
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
C30 Pd1 N1 C21 174(3) . . . . ?
C15 Pd1 N1 C21 134.6(4) . . . . ?
N2 Pd1 N1 C21 -40.9(4) . . . . ?
C30 Pd1 N1 C17 -4(3) . . . . ?
C15 Pd1 N1 C17 -42.8(3) . . . . ?
N2 Pd1 N1 C17 141.7(3) . . . . ?
C30 Pd1 N2 C22 141.7(4) . . . . ?
C15 Pd1 N2 C22 -140(2) . . . . ?
N1 Pd1 N2 C22 -36.5(4) . . . . ?
C30 Pd1 N2 C26 -42.4(3) . . . . ?
C15 Pd1 N2 C26 36(2) . . . . ?
N1 Pd1 N2 C26 139.4(3) . . . . ?
N9 Cu1 N7 C40 43.6(5) . . . . ?
N10 Cu1 N7 C40 -76.8(5) . . . . ?
N8 Cu1 N7 C40 -174.8(5) . . . . ?
N9 Cu1 N7 C41 -139.3(3) . . . . ?
N10 Cu1 N7 C41 100.3(3) . . . . ?
N8 Cu1 N7 C41 2.3(3) . . . . ?
N7 Cu1 N8 C31 169.3(4) . . . . ?
N9 Cu1 N8 C31 -50.5(5) . . . . ?
N10 Cu1 N8 C31 38.9(4) . . . . ?
N7 Cu1 N8 C42 -2.3(3) . . . . ?
N9 Cu1 N8 C42 137.9(3) . . . . ?
N10 Cu1 N8 C42 -132.7(3) . . . . ?
N7 Cu1 N9 C1 40.5(6) . . . . ?
N10 Cu1 N9 C1 179.5(5) . . . . ?
N8 Cu1 N9 C1 -82.6(5) . . . . ?
N7 Cu1 N9 C12 -141.7(3) . . . . ?
N10 Cu1 N9 C12 -2.7(3) . . . . ?
N8 Cu1 N9 C12 95.2(4) . . . . ?
N7 Cu1 N10 C10 -50.9(5) . . . . ?
N9 Cu1 N10 C10 170.5(4) . . . . ?
N8 Cu1 N10 C10 38.4(4) . . . . ?
N7 Cu1 N10 C11 143.0(3) . . . . ?
N9 Cu1 N10 C11 4.3(3) . . . . ?
N8 Cu1 N10 C11 -127.7(3) . . . . ?
C12 N9 C1 C2 -0.6(9) . . . . ?
Cu1 N9 C1 C2 177.1(5) . . . . ?
N9 C1 C2 C3 -0.9(10) . . . . ?
C1 C2 C3 C4 1.6(10) . . . . ?
C2 C3 C4 C12 -0.7(8) . . . . ?
C2 C3 C4 C5 -178.2(6) . . . . ?
C12 C4 C5 C6 -3.2(8) . . . . ?
C3 C4 C5 C6 174.3(6) . . . . ?
C4 C5 C6 C7 3.1(8) . . . . ?
C5 C6 C7 C11 0.6(8) . . . . ?
C5 C6 C7 C8 -176.5(5) . . . . ?
C11 C7 C8 C9 1.8(7) . . . . ?
C6 C7 C8 C9 178.9(5) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C11 N10 C10 C9 -1.3(7) . . . . ?
Cu1 N10 C10 C9 -166.8(3) . . . . ?
C11 N10 C10 N5 176.1(4) . . . . ?
Cu1 N10 C10 N5 10.7(6) . . . . ?
C8 C9 C10 N10 0.0(7) . . . . ?
C8 C9 C10 N5 -177.3(4) . . . . ?
C15 N5 C10 N10 -121.5(4) . . . . ?
C13 N5 C10 N10 61.7(6) . . . . ?
C15 N5 C10 C9 56.1(6) . . . . ?
C13 N5 C10 C9 -120.7(5) . . . . ?
C10 N10 C11 C7 3.0(6) . . . . ?
Cu1 N10 C11 C7 171.2(3) . . . . ?
C10 N10 C11 C12 -173.5(4) . . . . ?
Cu1 N10 C11 C12 -5.2(5) . . . . ?
C8 C7 C11 N10 -3.2(7) . . . . ?
C6 C7 C11 N10 179.5(4) . . . . ?
C8 C7 C11 C12 173.0(4) . . . . ?
C6 C7 C11 C12 -4.3(7) . . . . ?
C1 N9 C12 C4 1.5(7) . . . . ?
Cu1 N9 C12 C4 -176.6(4) . . . . ?
C1 N9 C12 C11 178.7(5) . . . . ?
Cu1 N9 C12 C11 0.7(5) . . . . ?
C3 C4 C12 N9 -0.9(8) . . . . ?
C5 C4 C12 N9 176.8(5) . . . . ?
C3 C4 C12 C11 -178.1(5) . . . . ?
C5 C4 C12 C11 -0.4(7) . . . . ?
N10 C11 C12 N9 3.2(6) . . . . ?
C7 C11 C12 N9 -173.3(4) . . . . ?
N10 C11 C12 C4 -179.4(4) . . . . ?
C7 C11 C12 C4 4.1(7) . . . . ?
C15 N5 C13 C14 -0.2(5) . . . . ?
C10 N5 C13 C14 177.0(4) . . . . ?
N5 C13 C14 N6 -0.1(5) . . . . ?
C15 N6 C14 C13 0.4(5) . . . . ?
C16 N6 C14 C13 -173.2(4) . . . . ?
C14 N6 C15 N5 -0.5(5) . . . . ?
C16 N6 C15 N5 173.7(4) . . . . ?
C14 N6 C15 Pd1 -178.5(3) . . . . ?
C16 N6 C15 Pd1 -4.3(5) . . . . ?
C13 N5 C15 N6 0.4(5) . . . . ?
C10 N5 C15 N6 -177.0(3) . . . . ?
C13 N5 C15 Pd1 178.1(3) . . . . ?
C10 N5 C15 Pd1 0.8(6) . . . . ?
C30 Pd1 C15 N6 -133.9(3) . . . . ?
N2 Pd1 C15 N6 148.3(19) . . . . ?
N1 Pd1 C15 N6 44.1(3) . . . . ?
C30 Pd1 C15 N5 48.6(4) . . . . ?
N2 Pd1 C15 N5 -29(2) . . . . ?
N1 Pd1 C15 N5 -133.4(4) . . . . ?
C15 N6 C16 C17 -54.9(5) . . . . ?
C14 N6 C16 C17 118.0(5) . . . . ?
C21 N1 C17 C18 3.4(7) . . . . ?
Pd1 N1 C17 C18 -179.1(4) . . . . ?
C21 N1 C17 C16 -175.8(4) . . . . ?
Pd1 N1 C17 C16 1.7(5) . . . . ?
N6 C16 C17 N1 54.0(5) . . . . ?
N6 C16 C17 C18 -125.2(5) . . . . ?
N1 C17 C18 C19 -1.8(8) . . . . ?
C16 C17 C18 C19 177.4(5) . . . . ?
C17 C18 C19 C20 -0.6(9) . . . . ?
C18 C19 C20 C21 1.3(9) . . . . ?
C17 N1 C21 C20 -2.8(7) . . . . ?
Pd1 N1 C21 C20 179.7(4) . . . . ?
C19 C20 C21 N1 0.5(8) . . . . ?
C26 N2 C22 C23 -2.6(7) . . . . ?
Pd1 N2 C22 C23 173.3(4) . . . . ?
N2 C22 C23 C24 0.3(8) . . . . ?
C22 C23 C24 C25 2.2(9) . . . . ?
C23 C24 C25 C26 -2.4(9) . . . . ?
C22 N2 C26 C25 2.3(7) . . . . ?
Pd1 N2 C26 C25 -173.6(4) . . . . ?
C22 N2 C26 C27 -178.9(4) . . . . ?
Pd1 N2 C26 C27 5.2(5) . . . . ?
C24 C25 C26 N2 0.2(8) . . . . ?
C24 C25 C26 C27 -178.6(5) . . . . ?
C30 N3 C27 C26 -50.5(6) . . . . ?
C28 N3 C27 C26 128.6(5) . . . . ?
N2 C26 C27 N3 47.8(6) . . . . ?
C25 C26 C27 N3 -133.4(4) . . . . ?
C30 N3 C28 C29 0.2(6) . . . . ?
C27 N3 C28 C29 -179.0(4) . . . . ?
N3 C28 C29 N4 0.7(5) . . . . ?
C30 N4 C29 C28 -1.3(5) . . . . ?
C31 N4 C29 C28 174.4(4) . . . . ?
C28 N3 C30 N4 -0.9(5) . . . . ?
C27 N3 C30 N4 178.3(4) . . . . ?
C28 N3 C30 Pd1 176.6(3) . . . . ?
C27 N3 C30 Pd1 -4.2(6) . . . . ?
C29 N4 C30 N3 1.4(5) . . . . ?
C31 N4 C30 N3 -174.6(4) . . . . ?
C29 N4 C30 Pd1 -175.8(4) . . . . ?
C31 N4 C30 Pd1 8.2(7) . . . . ?
C15 Pd1 C30 N3 -133.8(4) . . . . ?
N2 Pd1 C30 N3 41.7(4) . . . . ?
N1 Pd1 C30 N3 -173(3) . . . . ?
C15 Pd1 C30 N4 42.9(5) . . . . ?
N2 Pd1 C30 N4 -141.5(4) . . . . ?
N1 Pd1 C30 N4 4(3) . . . . ?
C42 N8 C31 C32 -3.0(6) . . . . ?
Cu1 N8 C31 C32 -174.2(3) . . . . ?
C42 N8 C31 N4 174.3(3) . . . . ?
Cu1 N8 C31 N4 3.2(6) . . . . ?
C30 N4 C31 N8 -116.5(5) . . . . ?
C29 N4 C31 N8 68.3(6) . . . . ?
C30 N4 C31 C32 61.1(6) . . . . ?
C29 N4 C31 C32 -114.2(5) . . . . ?
N8 C31 C32 C33 -0.3(7) . . . . ?
N4 C31 C32 C33 -177.6(4) . . . . ?
C31 C32 C33 C34 1.7(8) . . . . ?
C32 C33 C34 C42 0.2(8) . . . . ?
C32 C33 C34 C35 176.0(5) . . . . ?
C42 C34 C35 C36 3.1(10) . . . . ?
C33 C34 C35 C36 -172.7(6) . . . . ?
C34 C35 C36 C37 1.0(11) . . . . ?
C35 C36 C37 C38 175.0(7) . . . . ?
C35 C36 C37 C41 -4.7(10) . . . . ?
C41 C37 C38 C39 1.0(9) . . . . ?
C36 C37 C38 C39 -178.7(6) . . . . ?
C37 C38 C39 C40 -2.3(10) . . . . ?
C41 N7 C40 C39 -0.5(8) . . . . ?
Cu1 N7 C40 C39 176.4(4) . . . . ?
C38 C39 C40 N7 2.1(9) . . . . ?
C40 N7 C41 C37 -0.9(7) . . . . ?
Cu1 N7 C41 C37 -178.2(4) . . . . ?
C40 N7 C41 C42 175.4(4) . . . . ?
Cu1 N7 C41 C42 -1.9(5) . . . . ?
C38 C37 C41 N7 0.6(8) . . . . ?
C36 C37 C41 N7 -179.7(5) . . . . ?
C38 C37 C41 C42 -175.6(5) . . . . ?
C36 C37 C41 C42 4.1(7) . . . . ?
C31 N8 C42 C34 5.0(6) . . . . ?
Cu1 N8 C42 C34 178.2(4) . . . . ?
C31 N8 C42 C41 -171.3(4) . . . . ?
Cu1 N8 C42 C41 1.9(5) . . . . ?
C33 C34 C42 N8 -3.7(7) . . . . ?
C35 C34 C42 N8 -179.7(5) . . . . ?
C33 C34 C42 C41 172.5(5) . . . . ?
C35 C34 C42 C41 -3.5(7) . . . . ?
N7 C41 C42 N8 -0.1(6) . . . . ?
C37 C41 C42 N8 176.3(4) . . . . ?
N7 C41 C42 C34 -176.5(4) . . . . ?
C37 C41 C42 C34 -0.1(7) . . . . ?
