#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:32:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180226 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/12/7111211.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111211
loop_
_publ_author_name
'Liu, Hong-Ke'
'Tong, Xiaojun'
_publ_section_title
;
 Assembly of supermolecular complexes from the tripodal ligand titmb:
 assembly of a large M6L8 cage from 14 components
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1316
_journal_paper_doi               10.1039/b201965e
_journal_year                    2002
_chemical_formula_structural     (Pd6(titmb)8)Cl12
_chemical_formula_sum            'C168 H196 Cl12 N48 O2 Pd6'
_chemical_formula_weight         3983.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.049(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.522(11)
_cell_length_b                   36.623(12)
_cell_length_c                   22.607(8)
_cell_measurement_temperature    293(2)
_cell_volume                     26661(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  CCD
_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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61799
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         8.89
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8144
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         21580
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.3381
_reflns_number_gt                7324
_reflns_number_total             21580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201965esup1.cif
_cod_data_source_block           (Pd6(titmb)8)Cl12
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Pd1 Pd 0.880602(12) 0.385903(9) 0.736908(16) 0.10753(13) Uani 1 1 d .
Pd2 Pd 0.989878(10) 0.225429(9) 1.039219(17) 0.10368(12) Uani 1 1 d .
Pd3 Pd 0.860434(11) 0.119173(9) 0.773113(18) 0.10700(12) Uani 1 1 d .
N5 N 1.01566(17) 0.33414(10) 1.01826(17) 0.1388(17) Uani 1 1 d .
N6 N 1.00105(12) 0.27609(9) 1.01155(17) 0.1102(13) Uani 1 1 d .
N7 N 1.15042(12) 0.33109(9) 0.92133(15) 0.1078(12) Uani 1 1 d .
N8 N 1.12107(11) 0.35609(9) 0.83783(15) 0.0986(11) Uani 1 1 d .
N9 N 1.10890(9) 0.19757(9) 1.01321(16) 0.0995(11) Uani 1 1 d .
N10 N 1.04255(9) 0.20806(10) 1.00948(17) 0.1016(12) Uani 1 1 d .
N19 N 0.91639(12) 0.02718(10) 0.8517(2) 0.1336(17) Uani 1 1 d .
N20 N 0.88208(13) 0.07015(10) 0.8043(2) 0.1255(15) Uani 1 1 d .
N21 N 1.08588(12) 0.08836(11) 0.87382(18) 0.1304(14) Uani 1 1 d .
N22 N 1.10641(11) 0.11331(9) 0.79304(18) 0.1092(12) Uani 1 1 d .
C011 C 1.03978(17) 0.45238(15) 0.9535(3) 0.1308(16) Uiso 1 1 d .
C012 C 1.04685(17) 0.42205(15) 0.9861(3) 0.1313(16) Uiso 1 1 d .
C013 C 1.0125(2) 0.40314(10) 1.00428(17) 0.131(2) Uani 1 1 d D
C014 C 0.97225(18) 0.41328(16) 0.9923(3) 0.1382(17) Uiso 1 1 d .
C015 C 0.96333(18) 0.44620(16) 0.9591(3) 0.1378(17) Uiso 1 1 d .
C016 C 0.9979(2) 0.46388(9) 0.94062(17) 0.143(2) Uani 1 1 d D
C017 C 0.9423(2) 0.3933(2) 1.0135(4) 0.190(3) Uiso 1 1 d .
H01A H 0.9538 0.3727 1.0362 0.080 Uiso 1 1 d R
H01B H 0.9270 0.4082 1.0379 0.080 Uiso 1 1 d R
H01C H 0.9240 0.3850 0.9791 0.080 Uiso 1 1 d R
C018 C 1.0905(2) 0.4104(2) 0.9999(4) 0.176(2) Uiso 1 1 d .
H01D H 1.0930 0.3882 1.0226 0.080 Uiso 1 1 d R
H01E H 1.1008 0.4067 0.9627 0.080 Uiso 1 1 d R
H01F H 1.1062 0.4294 1.0221 0.080 Uiso 1 1 d R
C019 C 0.9895(2) 0.49704(13) 0.8993(3) 0.170(2) Uiso 1 1 d D
H01G H 0.9601 0.5012 0.8934 0.080 Uiso 1 1 d R
H01H H 1.0035 0.5182 0.9173 0.080 Uiso 1 1 d R
H01I H 0.9987 0.4924 0.8615 0.080 Uiso 1 1 d R
C021 C 1.19048(13) 0.28236(13) 0.97240(19) 0.1091(15) Uani 1 1 d .
C022 C 1.21237(12) 0.26939(13) 0.9282(2) 0.1063(15) Uani 1 1 d .
C023 C 1.21623(11) 0.23095(14) 0.9192(2) 0.1076(16) Uani 1 1 d .
C024 C 1.19834(11) 0.20778(12) 0.9579(2) 0.1035(15) Uani 1 1 d .
C025 C 1.17674(12) 0.22107(12) 1.0015(2) 0.0982(14) Uani 1 1 d .
C026 C 1.17407(12) 0.25792(15) 1.0090(2) 0.1101(16) Uani 1 1 d .
C027 C 1.23109(15) 0.29512(14) 0.8883(2) 0.1241(17) Uani 1 1 d .
H02A H 1.2268 0.3201 0.8988 0.080 Uiso 1 1 d R
H02B H 1.2603 0.2904 0.8908 0.080 Uiso 1 1 d R
H02C H 1.2179 0.2907 0.8483 0.080 Uiso 1 1 d R
C028 C 1.20270(15) 0.16730(16) 0.9468(3) 0.143(2) Uani 1 1 d .
H02D H 1.1895 0.1537 0.9751 0.080 Uiso 1 1 d R
H02E H 1.1903 0.1611 0.9070 0.080 Uiso 1 1 d R
H02F H 1.2318 0.1615 0.9517 0.080 Uiso 1 1 d R
C029 C 1.15046(18) 0.27220(16) 1.0591(2) 0.136(2) Uani 1 1 d .
H02G H 1.1506 0.2984 1.0599 0.080 Uiso 1 1 d R
H02H H 1.1223 0.2636 1.0523 0.080 Uiso 1 1 d R
H02I H 1.1639 0.2631 1.0967 0.080 Uiso 1 1 d R
C031 C 0.77839(12) 0.20982(15) 0.9374(2) 0.1272(17) Uani 1 1 d .
C032 C 0.77379(13) 0.23503(16) 0.8884(2) 0.1365(19) Uani 1 1 d .
C033 C 0.78889(13) 0.27004(12) 0.89993(18) 0.1227(16) Uani 1 1 d D
C034 C 0.80939(14) 0.28078(13) 0.9562(3) 0.1383(17) Uani 1 1 d .
C035 C 0.81270(12) 0.25394(16) 1.0043(2) 0.1385(18) Uani 1 1 d .
C036 C 0.79836(13) 0.21846(13) 0.9913(2) 0.1191(15) Uani 1 1 d .
C037 C 0.7514(2) 0.22461(19) 0.8261(3) 0.158(2) Uiso 1 1 d .
H03A H 0.7429 0.1995 0.8259 0.080 Uiso 1 1 d R
H03B H 0.7275 0.2399 0.8156 0.080 Uiso 1 1 d R
H03C H 0.7704 0.2280 0.7977 0.080 Uiso 1 1 d R
C038 C 0.8277(3) 0.3173(2) 0.9718(4) 0.183(3) Uiso 1 1 d .
H03D H 0.8253 0.3340 0.9387 0.080 Uiso 1 1 d R
H03E H 0.8145 0.3275 1.0033 0.080 Uiso 1 1 d R
H03F H 0.8566 0.3131 0.9860 0.080 Uiso 1 1 d R
C039 C 0.8053(2) 0.18999(17) 1.0386(3) 0.1462(19) Uiso 1 1 d .
H03G H 0.8201 0.2009 1.0739 0.080 Uiso 1 1 d R
H03H H 0.7793 0.1804 1.0473 0.080 Uiso 1 1 d R
H03I H 0.8216 0.1706 1.0254 0.080 Uiso 1 1 d R
C041 C 0.97732(16) 0.03135(12) 0.9307(3) 0.1256(18) Uani 1 1 d .
C042 C 0.96890(14) 0.04543(11) 0.9825(2) 0.1132(16) Uani 1 1 d .
C043 C 0.99878(17) 0.06474(11) 1.0205(3) 0.1337(19) Uani 1 1 d .
C044 C 1.03876(15) 0.07215(11) 1.0014(2) 0.1182(17) Uani 1 1 d .
C045 C 1.04616(13) 0.05813(12) 0.9476(2) 0.1157(16) Uani 1 1 d .
C046 C 1.01580(15) 0.03797(11) 0.9099(2) 0.1236(16) Uani 1 1 d .
C047 C 1.0237(2) 0.0242(2) 0.8519(3) 0.166(2) Uiso 1 1 d .
H04A H 1.0009 0.0111 0.8300 0.080 Uiso 1 1 d R
H04B H 1.0300 0.0451 0.8294 0.080 Uiso 1 1 d R
H04C H 1.0476 0.0085 0.8586 0.080 Uiso 1 1 d R
C048 C 1.0713(2) 0.0914(2) 1.0391(3) 0.162(2) Uiso 1 1 d .
H04D H 1.0618 0.1001 1.0750 0.080 Uiso 1 1 d R
H04E H 1.0937 0.0744 1.0494 0.080 Uiso 1 1 d R
H04F H 1.0808 0.1116 1.0177 0.080 Uiso 1 1 d R
C049 C 0.92690(18) 0.04196(19) 1.0041(3) 0.154(2) Uiso 1 1 d .
H04G H 0.9089 0.0295 0.9732 0.080 Uiso 1 1 d R
H04H H 0.9296 0.0277 1.0401 0.080 Uiso 1 1 d R
H04I H 0.9153 0.0654 1.0113 0.080 Uiso 1 1 d R
C14 C 1.0738(2) 0.47452(19) 0.9354(3) 0.158(2) Uiso 1 1 d .
H14A H 1.0624 0.4986 0.9290 0.080 Uiso 1 1 d R
H14B H 1.0970 0.4758 0.9668 0.080 Uiso 1 1 d R
C24 C 0.9209(2) 0.4571(2) 0.9443(3) 0.168(2) Uiso 1 1 d .
H24A H 0.9080 0.4511 0.9787 0.080 Uiso 1 1 d R
H24B H 0.9206 0.4831 0.9402 0.080 Uiso 1 1 d R
C31 C 1.00939(16) 0.30360(14) 1.0468(3) 0.1285(16) Uiso 1 1 d .
H31A H 1.0130 0.3023 1.0896 0.080 Uiso 1 1 d R
C32 C 0.99851(17) 0.28865(16) 0.9555(3) 0.1372(17) Uiso 1 1 d .
H32A H 0.9894 0.2757 0.9191 0.080 Uiso 1 1 d R
C33 C 1.01007(17) 0.32680(17) 0.9617(3) 0.1407(18) Uiso 1 1 d .
H33A H 1.0145 0.3434 0.9303 0.080 Uiso 1 1 d R
C34 C 1.0254(2) 0.37044(13) 1.0453(3) 0.164(2) Uiso 1 1 d D
H34A H 1.0546 0.3710 1.0598 0.080 Uiso 1 1 d R
H34B H 1.0105 0.3726 1.0789 0.080 Uiso 1 1 d R
C41 C 1.15354(16) 0.35596(13) 0.8804(2) 0.1146(17) Uani 1 1 d .
H41A H 1.1766 0.3724 0.8815 0.080 Uiso 1 1 d R
C42 C 1.09700(15) 0.32913(14) 0.8521(2) 0.1205(17) Uani 1 1 d .
H42A H 1.0716 0.3215 0.8283 0.080 Uiso 1 1 d R
C43 C 1.11407(16) 0.31419(16) 0.9063(2) 0.1274(18) Uani 1 1 d .
H43A H 1.1031 0.2943 0.9270 0.080 Uiso 1 1 d R
C44 C 1.18182(17) 0.32161(14) 0.9722(2) 0.1237(18) Uani 1 1 d .
H44A H 1.1728 0.3289 1.0091 0.080 Uiso 1 1 d R
H44B H 1.2071 0.3343 0.9680 0.080 Uiso 1 1 d R
C51 C 1.07854(13) 0.20496(12) 1.0451(2) 0.1090(16) Uani 1 1 d .
H51A H 1.0819 0.2079 1.0877 0.080 Uiso 1 1 d R
C52 C 1.09229(15) 0.19419(13) 0.9559(3) 0.1189(14) Uiso 1 1 d .
H52A H 1.1071 0.1890 0.9230 0.080 Uiso 1 1 d R
C53 C 1.04943(16) 0.20078(13) 0.9554(3) 0.1215(15) Uiso 1 1 d .
H53A H 1.0287 0.2007 0.9207 0.080 Uiso 1 1 d R
C54 C 1.15354(13) 0.19515(15) 1.0344(2) 0.1238(18) Uani 1 1 d .
H54A H 1.1629 0.1706 1.0294 0.080 Uiso 1 1 d R
H54B H 1.1584 0.2011 1.0762 0.080 Uiso 1 1 d R
C61 C 1.19677(11) 0.17045(10) 0.7964(2) 0.1075(16) Uani 1 1 d D
H61A H 1.2169 0.1513 0.8045 0.080 Uiso 1 1 d R
N11 N 1.20109(9) 0.20391(9) 0.82029(16) 0.1038(12) Uani 1 1 d D
C62 C 1.16633(12) 0.22281(11) 0.7988(2) 0.1099(16) Uani 1 1 d D
H62A H 1.1604 0.2476 0.8083 0.080 Uiso 1 1 d R
C63 C 1.14294(12) 0.19955(11) 0.7618(2) 0.1119(16) Uani 1 1 d D
H63A H 1.1165 0.2057 0.7396 0.080 Uiso 1 1 d R
N12 N 1.16122(9) 0.16726(8) 0.76167(16) 0.1027(12) Uani 1 1 d D
C11 C 1.08444(14) 0.43200(12) 0.85373(19) 0.1235(15) Uiso 1 1 d D
H11A H 1.0637 0.4146 0.8612 0.080 Uiso 1 1 d R
N1 N 1.08965(15) 0.46464(12) 0.8810(2) 0.1620(17) Uiso 1 1 d D
C12 C 1.1082(2) 0.48517(17) 0.8440(3) 0.266(5) Uiso 1 1 d D
H12A H 1.1198 0.5082 0.8581 0.080 Uiso 1 1 d R
C13 C 1.1270(2) 0.46112(16) 0.8109(4) 0.248(4) Uiso 1 1 d D
H13B H 1.1493 0.4649 0.7878 0.080 Uiso 1 1 d R
N2 N 1.10526(15) 0.42968(9) 0.8104(2) 0.1604(18) Uani 1 1 d D
C21 C 0.90869(14) 0.42368(13) 0.85342(19) 0.1299(16) Uiso 1 1 d D
H21 H 0.9362 0.4170 0.8529 0.156 Uiso 1 1 d R
N3 N 0.89607(14) 0.44222(12) 0.89721(16) 0.1599(19) Uani 1 1 d DU
C22 C 0.85458(19) 0.4436(2) 0.8825(3) 0.240(4) Uiso 1 1 d D
H22 H 0.8379 0.4561 0.9059 0.288 Uiso 1 1 d R
C23 C 0.84429(18) 0.4288(2) 0.8269(3) 0.215(3) Uiso 1 1 d D
H23 H 0.8176 0.4277 0.8058 0.258 Uiso 1 1 d R
N4 N 0.87985(12) 0.41476(11) 0.81140(17) 0.1317(15) Uani 1 1 d DU
C64 C 1.23457(12) 0.21691(14) 0.8668(2) 0.1145(17) Uani 1 1 d .
H64A H 1.2504 0.2358 0.8511 0.080 Uiso 1 1 d R
H64B H 1.2529 0.1970 0.8793 0.080 Uiso 1 1 d R
C71 C 0.81290(12) 0.15328(12) 0.8609(2) 0.1172(16) Uani 1 1 d D
H71A H 0.8242 0.1770 0.8549 0.080 Uiso 1 1 d R
N13 N 0.78286(12) 0.14706(10) 0.8956(2) 0.1421(16) Uani 1 1 d D
C72 C 0.77704(19) 0.11176(14) 0.8951(3) 0.186(3) Uiso 1 1 d D
H72A H 0.7575 0.0994 0.9162 0.080 Uiso 1 1 d R
C73 C 0.80176(18) 0.09704(16) 0.8583(3) 0.187(3) Uiso 1 1 d D
H73A H 0.8028 0.0720 0.8458 0.080 Uiso 1 1 d R
N14 N 0.82362(11) 0.12376(10) 0.83715(19) 0.1283(14) Uani 1 1 d D
C74 C 0.76056(19) 0.17164(15) 0.9259(3) 0.1432(18) Uiso 1 1 d .
H74A H 0.7553 0.1618 0.9635 0.080 Uiso 1 1 d R
H74B H 0.7342 0.1746 0.9012 0.080 Uiso 1 1 d R
C81 C 0.82705(14) 0.33957(13) 0.7988(2) 0.1378(17) Uiso 1 1 d D
H81A H 0.8061 0.3582 0.7929 0.080 Uiso 1 1 d R
N15 N 0.82153(10) 0.30842(10) 0.82627(19) 0.1375(14) Uani 1 1 d D
C82 C 0.85636(13) 0.28995(13) 0.8273(2) 0.1267(16) Uiso 1 1 d D
H82A H 0.8621 0.2664 0.8451 0.080 Uiso 1 1 d R
C83 C 0.88251(14) 0.31099(11) 0.8007(2) 0.1192(14) Uiso 1 1 d D
H83A H 0.9107 0.3051 0.7961 0.080 Uiso 1 1 d R
N16 N 0.86315(10) 0.34186(10) 0.78088(17) 0.1165(13) Uani 1 1 d D
C84 C 0.7841(2) 0.29780(14) 0.8499(2) 0.155(2) Uiso 1 1 d D
H84A H 0.7678 0.2850 0.8177 0.080 Uiso 1 1 d R
H84B H 0.7686 0.3187 0.8597 0.080 Uiso 1 1 d R
C91 C 0.90153(11) 0.24575(12) 1.04449(19) 0.1134(16) Uani 1 1 d D
H91A H 0.8929 0.2390 1.0036 0.080 Uiso 1 1 d R
N17 N 0.87592(11) 0.25999(13) 1.07799(17) 0.1373(16) Uani 1 1 d D
C92 C 0.89870(16) 0.2655(2) 1.1304(3) 0.184(3) Uiso 1 1 d D
H92A H 0.8871 0.2738 1.1649 0.080 Uiso 1 1 d R
C93 C 0.93859(16) 0.25740(18) 1.1263(2) 0.167(2) Uiso 1 1 d D
H93 H 0.9612 0.2602 1.1561 0.200 Uiso 1 1 calc R
N18 N 0.93952(10) 0.24449(10) 1.07076(15) 0.1127(13) Uani 1 1 d D
C94 C 0.83220(19) 0.2652(2) 1.0650(3) 0.1499(19) Uiso 1 1 d .
H94A H 0.8260 0.2905 1.0707 0.080 Uiso 1 1 d R
H94B H 0.8184 0.2512 1.0924 0.080 Uiso 1 1 d R
C101 C 0.91191(15) 0.06283(12) 0.8450(3) 0.1174(18) Uani 1 1 d .
H10A H 0.9302 0.0807 0.8656 0.080 Uiso 1 1 d R
C102 C 0.8863(2) 0.0116(3) 0.8136(4) 0.193(3) Uiso 1 1 d .
H10B H 0.8808 -0.0141 0.8091 0.080 Uiso 1 1 d R
C103 C 0.8631(3) 0.0383(2) 0.7824(4) 0.176(2) Uiso 1 1 d .
H10C H 0.8384 0.0363 0.7538 0.080 Uiso 1 1 d R
C104 C 0.94519(19) 0.00789(17) 0.8927(3) 0.1440(18) Uiso 1 1 d .
H10D H 0.9602 -0.0085 0.8703 0.080 Uiso 1 1 d R
H10E H 0.9313 -0.0066 0.9191 0.080 Uiso 1 1 d R
C111 C 1.11361(18) 0.08826(16) 0.8360(3) 0.1320(16) Uiso 1 1 d .
H11B H 1.1371 0.0721 0.8396 0.080 Uiso 1 1 d R
C112 C 1.06001(18) 0.11453(14) 0.8570(3) 0.1281(16) Uiso 1 1 d .
H11C H 1.0373 0.1221 0.8771 0.080 Uiso 1 1 d R
C113 C 1.06875(17) 0.12911(15) 0.8047(3) 0.1248(15) Uiso 1 1 d .
H11D H 1.0537 0.1475 0.7804 0.080 Uiso 1 1 d R
C114 C 1.0868(2) 0.06364(19) 0.9244(3) 0.155(2) Uiso 1 1 d .
H11E H 1.1048 0.0745 0.9569 0.080 Uiso 1 1 d R
H11F H 1.0988 0.0407 0.9153 0.080 Uiso 1 1 d R
C121 C 0.98874(13) 0.14420(11) 1.0496(2) 0.1170(17) Uani 1 1 d D
H11G H 0.9994 0.1410 1.0125 0.080 Uiso 1 1 d R
N23 N 0.98256(13) 0.11666(8) 1.08438(18) 0.1314(14) Uani 1 1 d D
C122 C 0.9673(2) 0.13135(15) 1.1305(3) 0.196(3) Uiso 1 1 d D
H12D H 0.9614 0.1192 1.1660 0.080 Uiso 1 1 d R
C123 C 0.9622(2) 0.16775(16) 1.1183(3) 0.198(3) Uiso 1 1 d D
H12E H 0.9493 0.1859 1.1403 0.080 Uiso 1 1 d R
N24 N 0.97981(11) 0.17590(9) 1.06952(17) 0.1182(13) Uani 1 1 d D
C124 C 0.9919(2) 0.07945(16) 1.0810(3) 0.1485(19) Uiso 1 1 d .
H12F H 0.9680 0.0663 1.0900 0.080 Uiso 1 1 d R
H12G H 1.0148 0.0730 1.1108 0.080 Uiso 1 1 d R
Cl1 Cl 0.96332(14) 0.20972(13) 0.8281(2) 0.1939(14) Uiso 0.50 1 d P
Cl2 Cl 0.90033(13) 0.20987(12) 0.9051(2) 0.1825(13) Uiso 0.50 1 d P
Cl3 Cl 0.95884(15) 0.14054(13) 0.8924(2) 0.3044(16) Uiso 1 1 d .
Cl4 Cl 1.2000(2) 0.36723(19) 1.1175(3) 0.253(2) Uiso 0.50 1 d P
Cl5 Cl 0.99392(14) 0.37844(12) 0.8175(2) 0.1869(14) Uiso 0.50 1 d P
Cl6 Cl 1.1837(2) 0.22210(17) 1.2074(3) 0.242(2) Uiso 0.50 1 d P
Cl7 Cl 1.04173(19) 0.06100(17) 1.2409(3) 0.238(2) Uiso 0.50 1 d P
Cl8 Cl 0.8901(2) 0.1375(2) 0.9791(4) 0.275(3) Uiso 0.50 1 d P
Cl9 Cl 0.7481(3) 0.1026(3) 1.0536(5) 0.321(4) Uiso 0.50 1 d P
Cl10 Cl 1.0000 0.31169(19) 0.7500 0.202(2) Uiso 0.50 2 d SP
Cl11 Cl 1.0000 0.4531(3) 0.7500 0.264(3) Uiso 0.50 2 d SP
Cl12 Cl 0.8939(4) 0.0464(3) 1.1503(6) 0.227(4) Uiso 0.25 1 d P
Cl13 Cl 1.0474(3) 0.2420(3) 0.8063(5) 0.218(3) Uiso 0.25 1 d P
O1W O 1.2754(6) 0.4191(5) 1.1822(9) 0.179(6) Uiso 0.25 1 d P
O2W O 1.2282(3) 0.4041(3) 0.8036(5) 0.194(3) Uiso 0.50 1 d P
O3W O 0.8402(7) 0.3446(6) 1.1612(10) 0.192(7) Uiso 0.25 1 d P
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'
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
N4 Pd1 N8 177.58(16) . 2_756
N4 Pd1 N2 93.28(17) . 2_756
N8 Pd1 N2 88.14(16) 2_756 2_756
N4 Pd1 N16 88.28(16) . .
N8 Pd1 N16 90.20(15) 2_756 .
N2 Pd1 N16 176.51(16) 2_756 .
N24 Pd2 N18 90.74(15) . .
N24 Pd2 N6 177.91(16) . .
N18 Pd2 N6 88.94(16) . .
N24 Pd2 N10 90.90(15) . .
N18 Pd2 N10 177.22(14) . .
N6 Pd2 N10 89.34(15) . .
N22 Pd3 N14 176.40(15) 2_756 .
N22 Pd3 N12 89.86(15) 2_756 2_756
N14 Pd3 N12 89.83(15) . 2_756
N22 Pd3 N20 88.12(17) 2_756 .
N14 Pd3 N20 92.09(17) . .
N12 Pd3 N20 177.50(17) 2_756 .
C33 N5 C31 107.3(5) . .
C33 N5 C34 125.9(5) . .
C31 N5 C34 126.8(4) . .
C31 N6 C32 107.2(4) . .
C31 N6 Pd2 124.1(4) . .
C32 N6 Pd2 128.5(3) . .
C41 N7 C43 107.2(4) . .
C41 N7 C44 127.0(4) . .
C43 N7 C44 125.7(4) . .
C41 N8 C42 105.0(4) . .
C41 N8 Pd1 122.6(3) . 2_756
C42 N8 Pd1 131.4(3) . 2_756
C51 N9 C52 108.3(4) . .
C51 N9 C54 127.7(4) . .
C52 N9 C54 123.9(4) . .
C53 N10 C51 107.4(4) . .
C53 N10 Pd2 129.8(3) . .
C51 N10 Pd2 122.6(3) . .
C101 N19 C102 106.8(6) . .
C101 N19 C104 128.6(5) . .
C102 N19 C104 124.6(6) . .
C101 N20 C103 109.9(5) . .
C101 N20 Pd3 129.4(3) . .
C103 N20 Pd3 120.6(4) . .
C112 N21 C111 106.5(5) . .
C112 N21 C114 129.2(5) . .
C111 N21 C114 124.3(5) . .
C111 N22 C113 102.4(4) . .
C111 N22 Pd3 124.6(4) . 2_756
C113 N22 Pd3 132.6(3) . 2_756
C012 C011 C016 116.6(5) . .
C012 C011 C14 122.2(5) . .
C016 C011 C14 121.1(5) . .
C011 C012 C013 118.9(5) . .
C011 C012 C018 116.3(6) . .
C013 C012 C018 124.8(5) . .
C014 C013 C012 125.9(4) . .
C014 C013 C34 120.6(6) . .
C012 C013 C34 113.3(5) . .
C013 C014 C017 120.3(6) . .
C013 C014 C015 117.2(5) . .
C017 C014 C015 122.5(6) . .
C016 C015 C014 115.5(5) . .
C016 C015 C24 125.9(6) . .
C014 C015 C24 118.4(6) . .
C015 C016 C011 125.9(4) . .
C015 C016 C019 117.5(6) . .
C011 C016 C019 116.5(6) . .
C026 C021 C022 119.4(5) . .
C026 C021 C44 123.3(5) . .
C022 C021 C44 116.8(4) . .
C021 C022 C023 120.2(4) . .
C021 C022 C027 120.8(4) . .
C023 C022 C027 119.0(4) . .
C024 C023 C022 117.0(4) . .
C024 C023 C64 122.3(5) . .
C022 C023 C64 120.4(4) . .
C025 C024 C023 122.1(4) . .
C025 C024 C028 122.3(4) . .
C023 C024 C028 115.6(5) . .
C026 C025 C024 119.1(4) . .
C026 C025 C54 121.8(4) . .
C024 C025 C54 118.8(4) . .
C025 C026 C021 122.1(5) . .
C025 C026 C029 118.2(4) . .
C021 C026 C029 119.7(5) . .
C036 C031 C032 122.4(5) . .
C036 C031 C74 119.9(5) . .
C032 C031 C74 117.6(5) . .
C033 C032 C031 117.1(5) . .
C033 C032 C037 120.7(5) . .
C031 C032 C037 122.1(5) . .
C032 C033 C034 122.6(4) . .
C032 C033 C84 119.0(4) . .
C034 C033 C84 118.3(4) . .
C033 C034 C035 117.5(4) . .
C033 C034 C038 126.0(5) . .
C035 C034 C038 116.5(5) . .
C036 C035 C034 118.9(5) . .
C036 C035 C94 122.5(5) . .
C034 C035 C94 118.6(5) . .
C031 C036 C035 121.2(5) . .
C031 C036 C039 119.6(5) . .
C035 C036 C039 119.2(5) . .
C042 C041 C046 121.4(5) . .
C042 C041 C104 120.1(5) . .
C046 C041 C104 118.5(5) . .
C041 C042 C043 121.4(5) . .
C041 C042 C049 123.4(5) . .
C043 C042 C049 115.2(5) . .
C042 C043 C044 119.2(5) . .
C042 C043 C124 123.8(5) . .
C044 C043 C124 117.0(5) . .
C045 C044 C048 120.0(5) . .
C045 C044 C043 117.9(4) . .
C048 C044 C043 121.9(5) . .
C044 C045 C046 122.3(4) . .
C044 C045 C114 122.1(5) . .
C046 C045 C114 115.6(5) . .
C041 C046 C045 117.5(5) . .
C041 C046 C047 120.8(5) . .
C045 C046 C047 121.7(5) . .
N1 C14 C011 118.0(5) . .
N3 C24 C015 121.4(6) . .
N6 C31 N5 113.2(5) . .
N6 C32 C33 105.0(5) . .
N5 C33 C32 107.2(5) . .
N5 C34 C013 115.3(4) . .
N7 C41 N8 112.5(4) . .
N8 C42 C43 109.3(4) . .
N7 C43 C42 105.9(5) . .
C021 C44 N7 110.3(4) . .
N10 C51 N9 110.3(4) . .
N9 C52 C53 104.8(5) . .
N10 C53 C52 109.1(4) . .
N9 C54 C025 110.4(4) . .
N12 C61 N11 111.0(3) . .
C61 N11 C62 106.7(3) . .
C61 N11 C64 127.2(3) . .
C62 N11 C64 125.6(4) . .
C63 C62 N11 105.6(3) . .
N12 C63 C62 110.5(3) . .
C61 N12 C63 106.2(3) . .
C61 N12 Pd3 122.9(3) . 2_756
C63 N12 Pd3 130.5(3) . 2_756
N2 C11 N1 111.5(4) . .
C12 N1 C11 104.6(5) . .
C12 N1 C14 129.9(5) . .
C11 N1 C14 125.2(5) . .
N1 C12 C13 105.1(6) . .
N2 C13 C12 106.3(6) . .
C11 N2 C13 105.8(5) . .
C11 N2 Pd1 130.4(3) . 2_756
C13 N2 Pd1 121.6(4) . 2_756
N4 C21 N3 114.7(4) . .
C21 N3 C22 104.0(4) . .
C21 N3 C24 125.8(5) . .
C22 N3 C24 130.3(5) . .
N3 C22 C23 108.7(6) . .
N4 C23 C22 106.3(5) . .
C21 N4 C23 105.9(4) . .
C21 N4 Pd1 131.9(3) . .
C23 N4 Pd1 122.1(3) . .
N11 C64 C023 109.8(3) . .
N14 C71 N13 111.3(4) . .
C72 N13 C71 106.1(4) . .
C72 N13 C74 123.9(5) . .
C71 N13 C74 129.9(4) . .
N13 C72 C73 107.6(5) . .
N14 C73 C72 108.7(5) . .
C71 N14 C73 106.2(4) . .
C71 N14 Pd3 126.8(3) . .
C73 N14 Pd3 126.6(4) . .
N13 C74 C031 117.7(5) . .
N16 C81 N15 113.0(4) . .
C82 N15 C81 106.2(4) . .
C82 N15 C84 128.3(4) . .
C81 N15 C84 125.5(4) . .
N15 C82 C83 107.0(4) . .
N16 C83 C82 109.5(4) . .
C81 N16 C83 104.1(4) . .
C81 N16 Pd1 122.3(3) . .
C83 N16 Pd1 133.4(3) . .
N15 C84 C033 116.9(5) . .
N18 C91 N17 113.1(4) . .
C91 N17 C92 104.9(4) . .
C91 N17 C94 129.1(4) . .
C92 N17 C94 125.6(5) . .
N17 C92 C93 109.1(5) . .
N18 C93 C92 106.9(4) . .
C91 N18 C93 105.7(4) . .
C91 N18 Pd2 128.7(3) . .
C93 N18 Pd2 125.5(3) . .
N17 C94 C035 116.0(5) . .
N20 C101 N19 110.7(4) . .
N19 C102 C103 109.2(8) . .
C102 C103 N20 103.4(7) . .
N19 C104 C041 115.3(5) . .
N21 C111 N22 113.7(5) . .
N21 C112 C113 109.8(5) . .
C112 C113 N22 107.0(5) . .
N21 C114 C045 115.8(5) . .
N24 C121 N23 114.9(4) . .
C121 N23 C122 105.3(4) . .
C121 N23 C124 131.6(5) . .
C122 N23 C124 122.9(5) . .
N23 C122 C123 106.5(5) . .
N24 C123 C122 109.2(5) . .
C121 N24 C123 103.2(4) . .
C121 N24 Pd2 130.2(3) . .
C123 N24 Pd2 126.6(3) . .
N23 C124 C043 117.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N4 1.991(4) .
Pd1 N8 2.006(3) 2_756
Pd1 N2 2.016(4) 2_756
Pd1 N16 2.017(4) .
Pd2 N24 1.982(3) .
Pd2 N18 2.001(3) .
Pd2 N6 2.007(4) .
Pd2 N10 2.028(3) .
Pd3 N22 1.974(4) 2_756
Pd3 N14 2.011(4) .
Pd3 N12 2.015(3) 2_756
Pd3 N20 2.019(4) .
N5 C33 1.294(7) .
N5 C31 1.321(7) .
N5 C34 1.479(6) .
N6 C31 1.290(7) .
N6 C32 1.340(7) .
N7 C41 1.312(6) .
N7 C43 1.336(6) .
N7 C44 1.468(6) .
N8 C41 1.326(6) .
N8 C42 1.327(6) .
N8 Pd1 2.006(3) 2_756
N9 C51 1.329(6) .
N9 C52 1.339(6) .
N9 C54 1.467(5) .
N10 C53 1.301(7) .
N10 C51 1.329(5) .
N19 C101 1.320(6) .
N19 C102 1.336(9) .
N19 C104 1.411(7) .
N20 C101 1.268(6) .
N20 C103 1.379(8) .
N21 C112 1.297(6) .
N21 C111 1.327(7) .
N21 C114 1.456(8) .
N22 C111 1.333(7) .
N22 C113 1.412(7) .
N22 Pd3 1.974(4) 2_756
C011 C012 1.335(8) .
C011 C016 1.416(9) .
C011 C14 1.475(9) .
C012 C013 1.422(8) .
C012 C018 1.471(9) .
C013 C014 1.352(8) .
C013 C34 1.535(6) .
C014 C017 1.358(10) .
C014 C015 1.429(8) .
C015 C016 1.411(9) .
C015 C24 1.430(9) .
C016 C019 1.533(6) .
C021 C026 1.377(7) .
C021 C022 1.389(7) .
C021 C44 1.465(7) .
C022 C023 1.430(7) .
C022 C027 1.491(7) .
C023 C024 1.403(7) .
C023 C64 1.489(7) .
C024 C025 1.376(6) .
C024 C028 1.514(7) .
C025 C026 1.365(7) .
C025 C54 1.477(7) .
C026 C029 1.546(8) .
C031 C036 1.336(7) .
C031 C032 1.433(8) .
C031 C74 1.522(8) .
C032 C033 1.384(7) .
C032 C037 1.540(8) .
C033 C034 1.408(7) .
C033 C84 1.513(6) .
C034 C035 1.458(8) .
C034 C038 1.488(9) .
C035 C036 1.398(7) .
C035 C94 1.487(8) .
C036 C039 1.488(8) .
C041 C042 1.343(8) .
C041 C046 1.418(7) .
C041 C104 1.522(8) .
C042 C043 1.395(7) .
C042 C049 1.518(8) .
C043 C044 1.452(8) .
C043 C124 1.517(9) .
C044 C045 1.371(7) .
C044 C048 1.445(8) .
C045 C046 1.418(7) .
C045 C114 1.503(8) .
C046 C047 1.462(9) .
C14 N1 1.444(8) .
C24 N3 1.356(8) .
C32 C33 1.448(8) .
C42 C43 1.385(7) .
C52 C53 1.413(7) .
C61 N12 1.309(5) .
C61 N11 1.338(5) .
N11 C62 1.356(5) .
N11 C64 1.483(5) .
C62 C63 1.352(5) .
C63 N12 1.324(5) .
N12 Pd3 2.015(3) 2_756
C11 N2 1.270(6) .
C11 N1 1.345(6) .
N1 C12 1.330(8) .
C12 C13 1.357(9) .
C13 N2 1.350(7) .
N2 Pd1 2.016(4) 2_756
C21 N4 1.281(5) .
C21 N3 1.313(6) .
N3 C22 1.345(7) .
C22 C23 1.366(8) .
C23 N4 1.356(7) .
C71 N14 1.278(5) .
C71 N13 1.354(6) .
N13 C72 1.306(6) .
N13 C74 1.395(7) .
C72 C73 1.349(8) .
C73 N14 1.337(7) .
C81 N16 1.297(6) .
C81 N15 1.323(6) .
N15 C82 1.317(5) .
N15 C84 1.448(7) .
C82 C83 1.350(6) .
C83 N16 1.340(5) .
C91 N18 1.295(5) .
C91 N17 1.310(5) .
N17 C92 1.323(6) .
N17 C94 1.424(7) .
C92 C93 1.347(7) .
C93 N18 1.345(6) .
C102 C103 1.370(11) .
C112 C113 1.363(8) .
C121 N24 1.293(5) .
C121 N23 1.311(5) .
N23 C122 1.330(7) .
N23 C124 1.401(7) .
C122 C123 1.366(7) .
C123 N24 1.346(7) .
