#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214606.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_7214606
loop_
_publ_author_name
'Ma, Chunhua'
'Wang, Jintao'
'Zhao, Lin'
'Shi, Yueqin'
'Luo, Wenping'
'Yan, Yawkai'
'Fang, Min'
'Wang, Xiujian'
'Liu, Hong-Ke'
_publ_section_title
;
 (M3L4 + M2L4): a unique example of a co-crystal containing M3L4 and M2L4
 metallocages
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10311
_journal_paper_doi               10.1039/c3ce40928g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C138 H160 Cl10 N32 O20 Pd5'
_chemical_formula_weight         3473.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.395(4)
_cell_angle_beta                 101.351(4)
_cell_angle_gamma                96.407(4)
_cell_formula_units_Z            1
_cell_length_a                   12.418(3)
_cell_length_b                   16.869(3)
_cell_length_c                   20.201(4)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.66
_cell_volume                     4017.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker area detector'
_diffrn_measurement_method       ω-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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23948
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         17106
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1422P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2490
_reflns_number_gt                7743
_reflns_number_total             17106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40928g.txt
_cod_data_source_block           12131m
_cod_database_code               7214606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.18081(5) 0.27328(3) 0.36341(3) 0.0616(2) Uani 1 1 d .
Pd2 Pd 0.5000 0.5000 0.5000 0.0534(2) Uani 1 2 d S
Cl1 Cl 0.1293(2) 0.16197(14) 0.27260(12) 0.0911(7) Uani 1 1 d .
Cl2 Cl 0.23941(18) 0.38638(11) 0.45510(10) 0.0699(5) Uani 1 1 d .
N1 N 0.0615(6) 0.4471(4) 0.2636(4) 0.0769(19) Uani 1 1 d .
N2 N 0.1316(5) 0.3469(4) 0.2994(3) 0.0643(16) Uani 1 1 d .
N3 N 0.3319(6) 0.6975(3) 0.4924(3) 0.0662(17) Uani 1 1 d .
N4 N 0.4404(5) 0.6070(3) 0.5122(3) 0.0571(15) Uani 1 1 d .
N5 N 0.5184(6) 0.4479(4) 0.6937(3) 0.0677(17) Uani 1 1 d .
N6 N 0.5181(5) 0.4971(3) 0.6009(3) 0.0589(15) Uani 1 1 d .
N7 N 0.2505(6) 0.1505(4) 0.5203(4) 0.082(2) Uani 1 1 d .
N8 N 0.2253(5) 0.2015(3) 0.4276(3) 0.0635(16) Uani 1 1 d .
C1 C 0.0211(8) 0.5691(5) 0.3362(5) 0.079(2) Uani 1 1 d .
C2 C 0.1149(8) 0.6292(5) 0.3650(5) 0.078(2) Uani 1 1 d .
C3 C 0.1340(7) 0.6725(5) 0.4341(5) 0.076(2) Uani 1 1 d .
C4 C 0.0628(9) 0.6567(6) 0.4737(5) 0.088(3) Uani 1 1 d .
C5 C -0.0319(10) 0.5955(8) 0.4440(7) 0.107(4) Uani 1 1 d .
H5A H -0.0814 0.5843 0.4713 0.129 Uiso 1 1 calc R
C6 C -0.0530(9) 0.5522(6) 0.3765(6) 0.093(3) Uani 1 1 d .
C7 C 0.1974(9) 0.6451(6) 0.3214(5) 0.101(3) Uani 1 1 d .
H7A H 0.1937 0.5967 0.2863 0.152 Uiso 1 1 calc R
H7B H 0.2710 0.6594 0.3503 0.152 Uiso 1 1 calc R
H7C H 0.1797 0.6893 0.2998 0.152 Uiso 1 1 calc R
C8 C 0.0795(11) 0.6985(8) 0.5504(6) 0.128(4) Uani 1 1 d .
H8A H 0.0684 0.7545 0.5543 0.192 Uiso 1 1 calc R
H8B H 0.1537 0.6966 0.5744 0.192 Uiso 1 1 calc R
H8C H 0.0269 0.6706 0.5703 0.192 Uiso 1 1 calc R
C9 C -0.1584(10) 0.4876(7) 0.3483(8) 0.142(5) Uani 1 1 d .
H9A H -0.1379 0.4350 0.3330 0.212 Uiso 1 1 calc R
H9B H -0.2050 0.5022 0.3101 0.212 Uiso 1 1 calc R
H9C H -0.1982 0.4854 0.3843 0.212 Uiso 1 1 calc R
C10 C 0.0036(9) 0.5199(6) 0.2643(5) 0.098(3) Uani 1 1 d .
H10A H 0.0319 0.5535 0.2358 0.118 Uiso 1 1 calc R
H10B H -0.0754 0.5021 0.2451 0.118 Uiso 1 1 calc R
C11 C 0.0897(7) 0.4017(6) 0.2082(5) 0.080(2) Uani 1 1 d .
H11A H 0.0814 0.4116 0.1639 0.096 Uiso 1 1 calc R
C12 C 0.1324(7) 0.3386(5) 0.2308(4) 0.076(2) Uani 1 1 d .
H12A H 0.1581 0.2966 0.2039 0.091 Uiso 1 1 calc R
C13 C 0.0872(7) 0.4119(5) 0.3178(4) 0.073(2) Uani 1 1 d .
H13A H 0.0750 0.4310 0.3617 0.088 Uiso 1 1 calc R
C14 C 0.2354(8) 0.7331(5) 0.4657(6) 0.099(3) Uani 1 1 d .
H14A H 0.2528 0.7623 0.4314 0.119 Uiso 1 1 calc R
H14B H 0.2205 0.7727 0.5034 0.119 Uiso 1 1 calc R
C15 C 0.4327(7) 0.7391(5) 0.5254(4) 0.074(2) Uani 1 1 d .
H15A H 0.4531 0.7957 0.5374 0.089 Uiso 1 1 calc R
C16 C 0.4987(7) 0.6833(4) 0.5378(4) 0.073(2) Uani 1 1 d .
H16A H 0.5733 0.6953 0.5606 0.088 Uiso 1 1 calc R
C17 C 0.3405(7) 0.6167(4) 0.4863(4) 0.071(2) Uani 1 1 d .
H17A H 0.2819 0.5740 0.4660 0.085 Uiso 1 1 calc R
C18 C 0.2614(8) 0.2209(5) 0.6435(4) 0.069(2) Uani 1 1 d .
C19 C 0.3678(7) 0.2670(5) 0.6659(4) 0.070(2) Uani 1 1 d .
C20 C 0.3848(8) 0.3392(5) 0.7147(4) 0.076(2) Uani 1 1 d .
C21 C 0.2984(9) 0.3658(5) 0.7431(4) 0.077(2) Uani 1 1 d .
C22 C 0.1947(8) 0.3184(6) 0.7190(5) 0.082(3) Uani 1 1 d .
H22A H 0.1360 0.3355 0.7374 0.098 Uiso 1 1 calc R
C23 C 0.1747(8) 0.2475(5) 0.6694(5) 0.074(2) Uani 1 1 d .
C24 C 0.4628(8) 0.2368(7) 0.6350(5) 0.099(3) Uani 1 1 d .
H24A H 0.4728 0.1841 0.6443 0.148 Uiso 1 1 calc R
H24B H 0.5301 0.2748 0.6556 0.148 Uiso 1 1 calc R
H24C H 0.4452 0.2324 0.5859 0.148 Uiso 1 1 calc R
C25 C 0.3178(11) 0.4438(6) 0.7999(5) 0.117(4) Uani 1 1 d .
H25A H 0.3561 0.4880 0.7858 0.176 Uiso 1 1 calc R
H25B H 0.3621 0.4353 0.8419 0.176 Uiso 1 1 calc R
H25C H 0.2476 0.4571 0.8079 0.176 Uiso 1 1 calc R
C26 C 0.0560(8) 0.2014(6) 0.6452(6) 0.104(3) Uani 1 1 d .
H26A H 0.0078 0.2317 0.6684 0.157 Uiso 1 1 calc R
H26B H 0.0538 0.1484 0.6561 0.157 Uiso 1 1 calc R
H26C H 0.0316 0.1951 0.5961 0.157 Uiso 1 1 calc R
C27 C 0.2446(9) 0.1404(5) 0.5912(5) 0.091(3) Uani 1 1 d .
H27A H 0.3010 0.1085 0.6068 0.109 Uiso 1 1 calc R
H27B H 0.1726 0.1098 0.5892 0.109 Uiso 1 1 calc R
C28 C 0.2969(8) 0.1046(5) 0.4740(5) 0.089(3) Uani 1 1 d .
H28A H 0.3325 0.0601 0.4805 0.107 Uiso 1 1 calc R
C29 C 0.2820(8) 0.1350(5) 0.4171(5) 0.082(2) Uani 1 1 d .
H29A H 0.3058 0.1150 0.3770 0.098 Uiso 1 1 calc R
C30 C 0.2081(7) 0.2091(5) 0.4902(4) 0.074(2) Uani 1 1 d .
H30A H 0.1721 0.2491 0.5112 0.089 Uiso 1 1 calc R
C31 C 0.5013(8) 0.3929(6) 0.7396(4) 0.090(3) Uani 1 1 d .
H31A H 0.5085 0.4250 0.7862 0.108 Uiso 1 1 calc R
H31B H 0.5581 0.3578 0.7410 0.108 Uiso 1 1 calc R
C32 C 0.6022(8) 0.5114(5) 0.7111(4) 0.075(2) Uani 1 1 d .
H32A H 0.6508 0.5308 0.7542 0.091 Uiso 1 1 calc R
C33 C 0.6018(7) 0.5414(5) 0.6536(4) 0.073(2) Uani 1 1 d .
H33A H 0.6513 0.5855 0.6507 0.088 Uiso 1 1 calc R
C34 C 0.4696(8) 0.4413(5) 0.6273(4) 0.078(2) Uani 1 1 d .
H34A H 0.4089 0.4021 0.6027 0.094 Uiso 1 1 calc R
Pd3 Pd 0.22574(5) 1.00205(4) 0.02697(3) 0.0684(2) Uani 1 1 d .
N9 N 0.3725(7) 0.9317(5) 0.2032(4) 0.087(2) Uani 1 1 d .
N10 N 0.2853(6) 0.9827(4) 0.1220(3) 0.0731(18) Uani 1 1 d .
N11 N 0.8471(7) 0.9157(5) 0.1523(4) 0.088(2) Uani 1 1 d .
N12 N 0.8359(6) 0.9768(4) 0.0666(4) 0.081(2) Uani 1 1 d .
N13 N 0.1767(7) 0.7627(5) -0.0840(5) 0.104(3) Uani 1 1 d .
N14 N 0.1906(5) 0.8796(4) -0.0134(4) 0.0754(19) Uani 1 1 d .
N15 N 0.6561(7) 0.7546(5) -0.1188(4) 0.091(2) Uani 1 1 d .
N16 N 0.2558(6) 1.1232(4) 0.0653(4) 0.0738(18) Uani 1 1 d .
C35 C 0.5115(10) 0.8357(7) 0.2004(5) 0.086(3) Uani 1 1 d .
C36 C 0.6235(11) 0.8722(6) 0.2126(5) 0.090(3) Uani 1 1 d .
C37 C 0.6974(9) 0.8298(6) 0.1814(5) 0.083(3) Uani 1 1 d .
C38 C 0.6602(10) 0.7535(6) 0.1340(5) 0.085(3) Uani 1 1 d .
C39 C 0.5478(12) 0.7232(6) 0.1217(5) 0.101(3) Uani 1 1 d .
H39A H 0.5209 0.6740 0.0894 0.121 Uiso 1 1 calc R
C40 C 0.4740(10) 0.7608(8) 0.1539(6) 0.098(3) Uani 1 1 d .
C41 C 0.6621(10) 0.9556(6) 0.2575(5) 0.113(4) Uani 1 1 d .
H41A H 0.7399 0.9613 0.2782 0.169 Uiso 1 1 calc R
H41B H 0.6211 0.9637 0.2933 0.169 Uiso 1 1 calc R
H41C H 0.6501 0.9956 0.2302 0.169 Uiso 1 1 calc R
C42 C 0.7355(11) 0.7083(7) 0.0950(6) 0.124(4) Uani 1 1 d .
H42A H 0.6912 0.6667 0.0568 0.186 Uiso 1 1 calc R
H42B H 0.7829 0.6832 0.1256 0.186 Uiso 1 1 calc R
H42C H 0.7803 0.7461 0.0778 0.186 Uiso 1 1 calc R
C43 C 0.3537(10) 0.7202(8) 0.1368(7) 0.140(5) Uani 1 1 d .
H43A H 0.3490 0.6625 0.1186 0.210 Uiso 1 1 calc R
H43B H 0.3107 0.7437 0.1029 0.210 Uiso 1 1 calc R
H43C H 0.3251 0.7286 0.1781 0.210 Uiso 1 1 calc R
C44 C 0.4359(11) 0.8770(8) 0.2394(6) 0.128(4) Uani 1 1 d .
H44A H 0.3836 0.8356 0.2485 0.154 Uiso 1 1 calc R
H44B H 0.4795 0.9090 0.2838 0.154 Uiso 1 1 calc R
C45 C 0.3139(10) 0.9841(7) 0.2307(5) 0.109(4) Uani 1 1 d .
H45A H 0.3095 0.9960 0.2770 0.131 Uiso 1 1 calc R
C46 C 0.2622(9) 1.0173(6) 0.1814(5) 0.095(3) Uani 1 1 d .
H46A H 0.2176 1.0578 0.1875 0.114 Uiso 1 1 calc R
C47 C 0.3525(7) 0.9313(5) 0.1366(5) 0.079(2) Uani 1 1 d .
H47A H 0.3824 0.8986 0.1043 0.095 Uiso 1 1 calc R
C48 C 0.8191(8) 0.8643(6) 0.1984(5) 0.097(3) Uani 1 1 d .
H48A H 0.8399 0.8962 0.2458 0.116 Uiso 1 1 calc R
H48B H 0.8619 0.8195 0.1953 0.116 Uiso 1 1 calc R
C49 C 0.9480(10) 0.9571(9) 0.1563(6) 0.142(5) Uani 1 1 d .
H49A H 1.0115 0.9592 0.1903 0.171 Uiso 1 1 calc R
C50 C 0.9427(9) 0.9957(7) 0.1027(6) 0.125(4) Uani 1 1 d .
H50A H 1.0005 1.0282 0.0930 0.150 Uiso 1 1 calc R
C51 C 0.7827(7) 0.9284(5) 0.0959(4) 0.075(2) Uani 1 1 d .
H51A H 0.7083 0.9052 0.0794 0.089 Uiso 1 1 calc R
C52 C 0.2774(12) 0.7228(8) -0.1783(8) 0.122(4) Uani 1 1 d .
C53 C 0.3810(13) 0.7013(6) -0.1555(7) 0.105(3) Uani 1 1 d .
C54 C 0.4641(12) 0.7169(7) -0.1895(8) 0.112(4) Uani 1 1 d .
C55 C 0.4462(12) 0.7546(9) -0.2459(8) 0.130(5) Uani 1 1 d .
C56 C 0.3437(13) 0.7782(9) -0.2666(6) 0.136(5) Uani 1 1 d .
H56A H 0.3318 0.8044 -0.3033 0.163 Uiso 1 1 calc R
C57 C 0.2597(11) 0.7631(9) -0.2335(8) 0.122(4) Uani 1 1 d .
C58 C 0.4017(12) 0.6670(6) -0.0918(8) 0.144(5) Uani 1 1 d .
H58A H 0.4795 0.6642 -0.0781 0.217 Uiso 1 1 calc R
H58B H 0.3596 0.6131 -0.1016 0.217 Uiso 1 1 calc R
H58C H 0.3793 0.7018 -0.0549 0.217 Uiso 1 1 calc R
C59 C 0.5368(13) 0.7748(11) -0.2842(7) 0.187(7) Uani 1 1 d .
H59A H 0.5126 0.8100 -0.3142 0.280 Uiso 1 1 calc R
H59B H 0.5508 0.7251 -0.3113 0.280 Uiso 1 1 calc R
H59C H 0.6038 0.8018 -0.2512 0.280 Uiso 1 1 calc R
C60 C 0.1499(11) 0.7907(10) -0.2586(7) 0.168(6) Uani 1 1 d .
H60A H 0.1635 0.8452 -0.2657 0.252 Uiso 1 1 calc R
H60B H 0.1059 0.7901 -0.2246 0.252 Uiso 1 1 calc R
H60C H 0.1108 0.7542 -0.3015 0.252 Uiso 1 1 calc R
C61 C 0.1835(11) 0.7011(8) -0.1463(8) 0.150(5) Uani 1 1 d .
H61A H 0.1903 0.6491 -0.1334 0.180 Uiso 1 1 calc R
H61B H 0.1145 0.6936 -0.1807 0.180 Uiso 1 1 calc R
C62 C 0.1256(9) 0.7498(7) -0.0345(7) 0.111(4) Uani 1 1 d .
H62A H 0.0908 0.6996 -0.0309 0.133 Uiso 1 1 calc R
C63 C 0.1329(7) 0.8216(7) 0.0092(6) 0.093(3) Uani 1 1 d .
H63A H 0.1034 0.8303 0.0485 0.111 Uiso 1 1 calc R
C64 C 0.2160(8) 0.8429(6) -0.0707(5) 0.089(3) Uani 1 1 d .
H64A H 0.2549 0.8684 -0.0976 0.107 Uiso 1 1 calc R
C65 C 0.5760(11) 0.6891(7) -0.1682(7) 0.138(5) Uani 1 1 d .
H65A H 0.5658 0.6424 -0.1475 0.166 Uiso 1 1 calc R
H65B H 0.6051 0.6719 -0.2091 0.166 Uiso 1 1 calc R
C66 C 0.7584(10) 0.7464(6) -0.0857(5) 0.093(3) Uani 1 1 d .
H66A H 0.7863 0.6974 -0.0863 0.112 Uiso 1 1 calc R
C67 C 0.1877(8) 1.1801(6) 0.0522(5) 0.084(3) Uani 1 1 d .
H67A H 0.1161 1.1688 0.0245 0.100 Uiso 1 1 calc R
C68 C 0.3470(8) 1.1653(6) 0.1047(4) 0.080(2) Uani 1 1 d .
H68A H 0.4084 1.1422 0.1214 0.096 Uiso 1 1 calc R
C69 C 0.957(3) 0.0505(19) 0.4531(13) 0.64(6) Uani 1 1 d D
O1 O 0.8491(19) 0.0765(9) 0.474(2) 0.47(2) Uani 1 1 d D
Cl5 Cl 0.5912(5) 0.0463(2) 0.4203(2) 0.195(2) Uani 1 1 d .
Cl3 Cl -0.2897(11) 0.5173(5) -0.1134(4) 0.483(10) Uani 1 1 d D
Cl4 Cl 1.0210(11) 0.0121(6) 0.3396(6) 0.455(8) Uani 1 1 d .
O2 O 0.3992(11) -0.0780(7) 0.4200(5) 0.206(5) Uani 1 1 d .
O3 O -0.0973(10) 0.2079(7) -0.1985(6) 0.200(5) Uani 1 1 d .
O4 O 0.1395(12) 0.5195(7) -0.0731(6) 0.217(5) Uani 1 1 d .
O5 O 0.8046(9) 0.1121(7) 0.6554(7) 0.205(5) Uani 1 1 d .
O6 O 0.4427(7) 0.9615(7) -0.0883(8) 0.231(7) Uani 1 1 d .
O7 O -0.0414(15) 0.3776(10) -0.1285(6) 0.306(10) Uani 1 1 d .
O8 O 0.5007(8) 0.8985(12) 0.0111(6) 0.296(10) Uani 1 1 d .
O9 O -0.0646(16) 0.5931(11) -0.0300(8) 0.317(10) Uani 1 1 d .
O10 O -0.4138(13) 0.5004(8) -0.0154(9) 0.315(10) Uani 1 1 d 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N8 Pd1 N2 178.3(3) . .
N8 Pd1 Cl1 90.29(19) . .
N2 Pd1 Cl1 90.27(18) . .
N8 Pd1 Cl2 89.49(18) . .
N2 Pd1 Cl2 90.00(18) . .
Cl1 Pd1 Cl2 177.99(9) . .
N4 Pd2 N4 180.000(2) 2_666 .
N4 Pd2 N6 86.6(2) 2_666 .
N4 Pd2 N6 93.4(2) . .
N4 Pd2 N6 93.4(2) 2_666 2_666
N4 Pd2 N6 86.6(2) . 2_666
N6 Pd2 N6 180.000(1) . 2_666
C13 N1 C11 108.4(7) . .
C13 N1 C10 124.7(8) . .
C11 N1 C10 126.7(7) . .
C13 N2 C12 107.0(7) . .
C13 N2 Pd1 123.8(5) . .
C12 N2 Pd1 129.1(6) . .
C15 N3 C17 106.2(6) . .
C15 N3 C14 125.9(6) . .
C17 N3 C14 127.8(7) . .
C17 N4 C16 105.8(6) . .
C17 N4 Pd2 125.6(5) . .
C16 N4 Pd2 127.7(5) . .
C34 N5 C32 107.0(6) . .
C34 N5 C31 129.7(7) . .
C32 N5 C31 122.7(7) . .
C34 N6 C33 105.1(6) . .
C34 N6 Pd2 127.6(5) . .
C33 N6 Pd2 125.7(5) . .
C28 N7 C30 107.3(7) . .
C28 N7 C27 127.6(7) . .
C30 N7 C27 125.0(8) . .
C30 N8 C29 105.9(7) . .
C30 N8 Pd1 125.7(5) . .
C29 N8 Pd1 128.4(6) . .
C6 C1 C2 119.5(10) . .
C6 C1 C10 119.6(10) . .
C2 C1 C10 120.8(10) . .
C1 C2 C3 120.6(9) . .
C1 C2 C7 119.1(9) . .
C3 C2 C7 120.2(9) . .
C4 C3 C2 120.5(9) . .
C4 C3 C14 118.7(10) . .
C2 C3 C14 120.8(9) . .
C3 C4 C5 118.5(10) . .
C3 C4 C8 124.0(11) . .
C5 C4 C8 117.5(11) . .
C6 C5 C4 122.4(11) . .
C6 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
C5 C6 C1 118.5(10) . .
C5 C6 C9 118.9(12) . .
C1 C6 C9 122.6(11) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C1 C10 N1 110.4(7) . .
C1 C10 H10A 109.6 . .
N1 C10 H10A 109.6 . .
C1 C10 H10B 109.6 . .
N1 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
N1 C11 C12 105.7(7) . .
N1 C11 H11A 127.2 . .
C12 C11 H11A 127.2 . .
C11 C12 N2 109.0(8) . .
C11 C12 H12A 125.5 . .
N2 C12 H12A 125.5 . .
N2 C13 N1 109.9(7) . .
N2 C13 H13A 125.1 . .
N1 C13 H13A 125.1 . .
N3 C14 C3 113.9(7) . .
N3 C14 H14A 108.8 . .
C3 C14 H14A 108.8 . .
N3 C14 H14B 108.8 . .
C3 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
N3 C15 C16 106.8(7) . .
N3 C15 H15A 126.6 . .
C16 C15 H15A 126.6 . .
C15 C16 N4 109.8(7) . .
C15 C16 H16A 125.1 . .
N4 C16 H16A 125.1 . .
N4 C17 N3 111.3(7) . .
N4 C17 H17A 124.3 . .
N3 C17 H17A 124.3 . .
C23 C18 C19 120.5(8) . .
C23 C18 C27 120.8(9) . .
C19 C18 C27 118.7(9) . .
C20 C19 C18 119.3(9) . .
C20 C19 C24 121.2(9) . .
C18 C19 C24 119.4(9) . .
C19 C20 C21 120.9(9) . .
C19 C20 C31 120.7(9) . .
C21 C20 C31 118.4(9) . .
C22 C21 C20 117.6(9) . .
C22 C21 C25 121.2(10) . .
C20 C21 C25 121.2(10) . .
C23 C22 C21 122.8(9) . .
C23 C22 H22A 118.6 . .
C21 C22 H22A 118.6 . .
C22 C23 C18 118.8(9) . .
C22 C23 C26 118.2(10) . .
C18 C23 C26 123.0(9) . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N7 C27 C18 113.2(6) . .
N7 C27 H27A 108.9 . .
C18 C27 H27A 108.9 . .
N7 C27 H27B 108.9 . .
C18 C27 H27B 108.9 . .
H27A C27 H27B 107.8 . .
C29 C28 N7 107.2(7) . .
C29 C28 H28A 126.4 . .
N7 C28 H28A 126.4 . .
C28 C29 N8 109.0(8) . .
C28 C29 H29A 125.5 . .
N8 C29 H29A 125.5 . .
N8 C30 N7 110.5(8) . .
N8 C30 H30A 124.7 . .
N7 C30 H30A 124.7 . .
N5 C31 C20 111.4(6) . .
N5 C31 H31A 109.3 . .
C20 C31 H31A 109.4 . .
N5 C31 H31B 109.3 . .
C20 C31 H31B 109.3 . .
H31A C31 H31B 108.0 . .
N5 C32 C33 106.6(7) . .
N5 C32 H32A 126.7 . .
C33 C32 H32A 126.7 . .
C32 C33 N6 109.6(7) . .
C32 C33 H33A 125.2 . .
N6 C33 H33A 125.2 . .
N6 C34 N5 111.7(7) . .
N6 C34 H34A 124.1 . .
N5 C34 H34A 124.1 . .
N16 Pd3 N12 88.5(3) . 2_675
N16 Pd3 N10 90.6(3) . .
N12 Pd3 N10 178.6(3) 2_675 .
N16 Pd3 N14 178.3(3) . .
N12 Pd3 N14 90.3(3) 2_675 .
N10 Pd3 N14 90.6(3) . .
C45 N9 C47 106.1(7) . .
C45 N9 C44 125.8(8) . .
C47 N9 C44 127.7(9) . .
C47 N10 C46 106.1(7) . .
C47 N10 Pd3 126.3(6) . .
C46 N10 Pd3 127.5(6) . .
C51 N11 C49 105.1(8) . .
C51 N11 C48 128.6(8) . .
C49 N11 C48 126.2(8) . .
C51 N12 C50 107.9(8) . .
C51 N12 Pd3 123.9(6) . 2_675
C50 N12 Pd3 127.0(7) . 2_675
C62 N13 C64 107.9(9) . .
C62 N13 C61 126.7(10) . .
C64 N13 C61 125.2(10) . .
C64 N14 C63 107.1(8) . .
C64 N14 Pd3 124.5(6) . .
C63 N14 Pd3 128.3(7) . .
C68 N15 C66 105.3(8) 2_675 .
C68 N15 C65 128.8(9) 2_675 .
C66 N15 C65 125.3(9) . .
C68 N16 C67 105.0(8) . .
C68 N16 Pd3 126.7(6) . .
C67 N16 Pd3 128.2(7) . .
C40 C35 C36 119.8(10) . .
C40 C35 C44 120.8(12) . .
C36 C35 C44 119.4(12) . .
C37 C36 C35 119.5(10) . .
C37 C36 C41 120.3(11) . .
C35 C36 C41 120.2(11) . .
C36 C37 C38 121.0(10) . .
C36 C37 C48 120.4(10) . .
C38 C37 C48 118.6(10) . .
C39 C38 C37 116.3(10) . .
C39 C38 C42 120.7(11) . .
C37 C38 C42 122.8(11) . .
C40 C39 C38 124.4(11) . .
C40 C39 H39A 117.8 . .
C38 C39 H39A 117.8 . .
C39 C40 C35 118.7(11) . .
C39 C40 C43 119.1(13) . .
C35 C40 C43 122.2(13) . .
C36 C41 H41A 109.5 . .
C36 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C36 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C38 C42 H42A 109.5 . .
C38 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C38 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C43 H43A 109.5 . .
C40 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C40 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N9 C44 C35 114.3(7) . .
N9 C44 H44A 108.7 . .
C35 C44 H44A 108.7 . .
N9 C44 H44B 108.7 . .
C35 C44 H44B 108.7 . .
H44A C44 H44B 107.6 . .
N9 C45 C46 108.6(9) . .
N9 C45 H45A 125.7 . .
C46 C45 H45A 125.7 . .
N10 C46 C45 108.0(9) . .
N10 C46 H46A 126.0 . .
C45 C46 H46A 126.0 . .
N10 C47 N9 111.0(8) . .
N10 C47 H47A 124.5 . .
N9 C47 H47A 124.5 . .
N11 C48 C37 112.6(7) . .
N11 C48 H48A 109.1 . .
C37 C48 H48A 109.1 . .
N11 C48 H48B 109.1 . .
C37 C48 H48B 109.1 . .
H48A C48 H48B 107.8 . .
N11 C49 C50 109.3(9) . .
N11 C49 H49A 125.4 . .
C50 C49 H49A 125.4 . .
N12 C50 C49 105.7(9) . .
N12 C50 H50A 127.2 . .
C49 C50 H50A 127.2 . .
N12 C51 N11 112.0(8) . .
N12 C51 H51A 124.0 . .
N11 C51 H51A 124.0 . .
C53 C52 C57 120.3(13) . .
C53 C52 C61 120.3(17) . .
C57 C52 C61 119.4(16) . .
C54 C53 C52 119.0(14) . .
C54 C53 C58 121.5(14) . .
C52 C53 C58 119.3(15) . .
C53 C54 C55 121.1(13) . .
C53 C54 C65 119.9(16) . .
C55 C54 C65 118.9(16) . .
C56 C55 C54 119.3(14) . .
C56 C55 C59 117.6(19) . .
C54 C55 C59 123.0(16) . .
C57 C56 C55 120.4(16) . .
C57 C56 H56A 119.8 . .
C55 C56 H56A 119.8 . .
C56 C57 C52 119.8(14) . .
C56 C57 C60 117.8(17) . .
C52 C57 C60 122.4(16) . .
C53 C58 H58A 109.5 . .
C53 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C53 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C55 C59 H59A 109.5 . .
C55 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C55 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C52 C61 N13 114.6(9) . .
C52 C61 H61A 108.6 . .
N13 C61 H61A 108.6 . .
C52 C61 H61B 108.6 . .
N13 C61 H61B 108.6 . .
H61A C61 H61B 107.6 . .
N13 C62 C63 107.8(10) . .
N13 C62 H62A 126.1 . .
C63 C62 H62A 126.1 . .
C62 C63 N14 108.2(10) . .
C62 C63 H63A 125.9 . .
N14 C63 H63A 125.9 . .
N14 C64 N13 109.0(9) . .
N14 C64 H64A 125.5 . .
N13 C64 H64A 125.5 . .
N15 C65 C54 111.5(9) . .
N15 C65 H65A 109.3 . .
C54 C65 H65A 109.3 . .
N15 C65 H65B 109.3 . .
C54 C65 H65B 109.3 . .
H65A C65 H65B 108.0 . .
C67 C66 N15 108.4(9) 2_675 .
C67 C66 H66A 125.8 2_675 .
N15 C66 H66A 125.8 . .
C66 C67 N16 108.4(9) 2_675 .
C66 C67 H67A 125.8 2_675 .
N16 C67 H67A 125.8 . .
N16 C68 N15 112.8(8) . 2_675
N16 C68 H68A 123.6 . .
N15 C68 H68A 123.6 2_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N8 1.985(6) .
Pd1 N2 2.019(6) .
Pd1 Cl1 2.282(2) .
Pd1 Cl2 2.316(2) .
Pd2 N4 2.015(6) 2_666
Pd2 N4 2.015(6) .
Pd2 N6 2.017(6) .
Pd2 N6 2.017(6) 2_666
N1 C13 1.348(9) .
N1 C11 1.355(11) .
N1 C10 1.491(11) .
N2 C13 1.303(9) .
N2 C12 1.369(10) .
N3 C15 1.339(10) .
N3 C17 1.363(8) .
N3 C14 1.457(10) .
N4 C17 1.289(9) .
N4 C16 1.353(9) .
N5 C34 1.336(9) .
N5 C32 1.346(9) .
N5 C31 1.461(9) .
N6 C34 1.316(9) .
N6 C33 1.360(9) .
N7 C28 1.354(11) .
N7 C30 1.361(9) .
N7 C27 1.492(11) .
N8 C30 1.306(10) .
N8 C29 1.393(10) .
C1 C6 1.386(13) .
C1 C2 1.400(12) .
C1 C10 1.483(13) .
C2 C3 1.402(13) .
C2 C7 1.512(13) .
C3 C4 1.343(13) .
C3 C14 1.475(12) .
C4 C5 1.420(14) .
C4 C8 1.532(14) .
C5 C6 1.373(15) .
C5 H5A 0.9300 .
C6 C9 1.538(14) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.358(11) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.344(11) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C23 1.368(12) .
C18 C19 1.397(12) .
C18 C27 1.512(12) .
C19 C20 1.373(12) .
C19 C24 1.530(13) .
C20 C21 1.389(12) .
C20 C31 1.551(12) .
C21 C22 1.380(12) .
C21 C25 1.527(13) .
C22 C23 1.363(12) .
C22 H22A 0.9300 .
C23 C26 1.526(12) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.337(12) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.355(10) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
Pd3 N16 2.001(7) .
Pd3 N12 2.011(6) 2_675
Pd3 N10 2.019(6) .
Pd3 N14 2.028(7) .
N9 C45 1.314(12) .
N9 C47 1.317(10) .
N9 C44 1.485(11) .
N10 C47 1.305(10) .
N10 C46 1.328(10) .
N11 C51 1.326(9) .
N11 C49 1.345(13) .
N11 C48 1.456(10) .
N12 C51 1.296(10) .
N12 C50 1.351(11) .
N12 Pd3 2.011(6) 2_675
N13 C62 1.324(13) .
N13 C64 1.341(11) .
N13 C61 1.489(14) .
N14 C64 1.313(11) .
N14 C63 1.353(10) .
N15 C68 1.332(10) 2_675
N15 C66 1.350(11) .
N15 C65 1.461(12) .
N16 C68 1.290(10) .
N16 C67 1.379(10) .
C35 C40 1.387(15) .
C35 C36 1.410(14) .
C35 C44 1.486(14) .
C36 C37 1.394(13) .
C36 C41 1.486(13) .
C37 C38 1.412(13) .
C37 C48 1.504(13) .
C38 C39 1.387(14) .
C38 C42 1.514(14) .
C39 C40 1.367(15) .
C39 H39A 0.9300 .
C40 C43 1.515(15) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.330(12) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 H47A 0.9300 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.364(14) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
C51 H51A 0.9300 .
C52 C53 1.390(17) .
C52 C57 1.411(18) .
C52 C61 1.486(17) .
C53 C54 1.377(17) .
C53 C58 1.503(16) .
C54 C55 1.403(18) .
C54 C65 1.525(16) .
C55 C56 1.387(18) .
C55 C59 1.531(18) .
C56 C57 1.372(18) .
C56 H56A 0.9300 .
C57 C60 1.515(17) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.333(14) .
C62 H62A 0.9300 .
C63 H63A 0.9300 .
C64 H64A 0.9300 .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.321(12) 2_675
C66 H66A 0.9300 .
C67 C66 1.321(12) 2_675
C67 H67A 0.9300 .
C68 N15 1.332(10) 2_675
C68 H68A 0.9300 .
C69 O1 1.562(19) .
