#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:00:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180022 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/16/7031634.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_7031634
loop_
_publ_author_name
'Pfeffer, Michael G.'
'Pehlken, Christian'
'Staehle, Robert'
'Sorsche, Dieter'
'Streb, Carsten'
'Rau, Sven'
_publ_section_title
;
 Supramolecular activation of a molecular photocatalyst.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13307
_journal_page_last               13315
_journal_paper_doi               10.1039/c4dt00761a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'2 (C60 H60 Cl2 N10 Pd Ru), Mo8 O26, 18 (C3 H7 N O), 2 (H2 O)'
_chemical_formula_sum            'C168 H232 Cl4 Mo8 N38 O44 Pd2 Ru2'
_chemical_formula_weight         4812.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-05-20T18:21:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.457(2)
_cell_angle_beta                 106.027(2)
_cell_angle_gamma                104.881(2)
_cell_formula_units_Z            1
_cell_length_a                   14.6799(3)
_cell_length_b                   19.1828(4)
_cell_length_c                   22.7309(5)
_cell_measurement_reflns_used    24391
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.3659
_cell_measurement_theta_min      2.8736
_cell_volume                     5619.3(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.3385
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0046561
_diffrn_orient_matrix_UB_12      0.0195666
_diffrn_orient_matrix_UB_13      -0.022518
_diffrn_orient_matrix_UB_21      -0.0485728
_diffrn_orient_matrix_UB_22      0.0025663
_diffrn_orient_matrix_UB_23      -0.0040779
_diffrn_orient_matrix_UB_31      0.0220058
_diffrn_orient_matrix_UB_32      0.0353467
_diffrn_orient_matrix_UB_33      0.025621
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72507
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.89645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             2442
_exptl_crystal_size_max          0.1336
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.0623
_platon_squeeze_details
;
;
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         22937
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0698P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                13923
_reflns_number_total             22937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt00761a2.cif
_cod_data_source_block           shelx_x
_cod_depositor_comments          'Adding full bibliography for 7031634.cif.'
_cod_database_code               7031634
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3049(3) 0.6977(2) 0.9133(2) 0.0350(10) Uani 1 d . .
H1 H 0.273 0.7047 0.8747 0.042 Uiso 1 calc A 1
C2 C 0.2551(4) 0.6919(3) 0.9555(2) 0.0447(12) Uani 1 d . .
H2 H 0.1905 0.6947 0.9449 0.054 Uiso 1 calc . .
C3 C 0.2985(4) 0.6822(3) 1.0134(2) 0.0527(14) Uani 1 d . .
C4 C 0.3931(4) 0.6739(3) 1.0240(2) 0.0472(13) Uani 1 d . .
H4 H 0.4243 0.6647 1.0615 0.057 Uiso 1 calc . .
C5 C 0.4407(4) 0.6792(3) 0.9802(2) 0.0377(11) Uani 1 d . .
C6 C 0.5388(3) 0.6679(2) 0.9854(2) 0.0347(11) Uani 1 d . .
C7 C 0.5914(4) 0.6427(3) 1.0322(2) 0.0439(12) Uani 1 d . .
H7 H 0.5669 0.6348 1.0646 0.053 Uiso 1 calc . .
C8 C 0.6795(4) 0.6291(3) 1.0314(2) 0.0438(12) Uani 1 d . .
C9 C 0.7122(4) 0.6426(3) 0.9823(2) 0.0447(12) Uani 1 d . .
H9 H 0.7711 0.6347 0.9799 0.054 Uiso 1 calc . .
C10 C 0.6579(3) 0.6680(3) 0.9366(2) 0.0390(11) Uani 1 d . .
H10 H 0.6817 0.6767 0.9041 0.047 Uiso 1 calc B 1
C11 C 0.5477(3) 0.8630(3) 0.9807(2) 0.0378(11) Uani 1 d . .
H11 H 0.4943 0.8373 0.9908 0.045 Uiso 1 calc C 1
C12 C 0.6047(4) 0.9372(3) 1.0187(2) 0.0445(12) Uani 1 d . .
H12 H 0.588 0.9607 1.0528 0.053 Uiso 1 calc . .
C13 C 0.6871(4) 0.9774(3) 1.0068(2) 0.0434(12) Uani 1 d . .
C14 C 0.7061(4) 0.9390(3) 0.9546(2) 0.0407(11) Uani 1 d . .
H14 H 0.7607 0.9634 0.9449 0.049 Uiso 1 calc . .
C15 C 0.6451(3) 0.8647(2) 0.9164(2) 0.0340(10) Uani 1 d . .
C16 C 0.6592(3) 0.8208(3) 0.8583(2) 0.0361(11) Uani 1 d . .
C17 C 0.7330(4) 0.8494(3) 0.8341(2) 0.0416(12) Uani 1 d . .
H17 H 0.779 0.8988 0.8553 0.05 Uiso 1 calc . .
C18 C 0.7384(4) 0.8039(3) 0.7779(2) 0.0432(12) Uani 1 d . .
C19 C 0.6682(4) 0.7300(3) 0.7498(2) 0.0407(12) Uani 1 d . .
H19 H 0.6695 0.6975 0.7129 0.049 Uiso 1 calc . .
C20 C 0.5973(4) 0.7042(3) 0.77583(19) 0.0369(11) Uani 1 d . .
H20 H 0.5517 0.6546 0.7555 0.044 Uiso 1 calc D 1
C21 C 0.3773(4) 0.8083(3) 0.8024(2) 0.0401(12) Uani 1 d . .
H21 H 0.4135 0.8497 0.8402 0.048 Uiso 1 calc E 1
C22 C 0.3140(4) 0.8190(3) 0.7502(2) 0.0471(13) Uani 1 d . .
H22 H 0.307 0.8665 0.7541 0.056 Uiso 1 calc . .
C23 C 0.2612(4) 0.7600(3) 0.6925(2) 0.0409(12) Uani 1 d . .
H23 H 0.2202 0.7673 0.6568 0.049 Uiso 1 calc . .
C24 C 0.2714(3) 0.6877(3) 0.68929(19) 0.0314(10) Uani 1 d . .
C25 C 0.3323(3) 0.6805(2) 0.74470(18) 0.0299(10) Uani 1 d . .
C26 C 0.3422(3) 0.6083(2) 0.74616(18) 0.0283(10) Uani 1 d . .
C27 C 0.2865(3) 0.5421(2) 0.69222(19) 0.0293(10) Uani 1 d . .
C28 C 0.2943(3) 0.4724(3) 0.6983(2) 0.0340(10) Uani 1 d . .
H28 H 0.2589 0.4272 0.6637 0.041 Uiso 1 calc . .
C29 C 0.3550(3) 0.4726(2) 0.7560(2) 0.0339(10) Uani 1 d . .
H29 H 0.359 0.4269 0.7616 0.041 Uiso 1 calc . .
C30 C 0.4105(3) 0.5407(3) 0.8063(2) 0.0366(11) Uani 1 d . .
H30 H 0.4533 0.5395 0.8444 0.044 Uiso 1 calc F 1
C31 C 0.2292(3) 0.5508(2) 0.63178(18) 0.0280(10) Uani 1 d . .
C32 C 0.2219(3) 0.6218(3) 0.63033(19) 0.0314(10) Uani 1 d . .
C33 C 0.1399(3) 0.4993(2) 0.52398(18) 0.0282(10) Uani 1 d . .
C34 C 0.1326(3) 0.5707(2) 0.52173(19) 0.0278(9) Uani 1 d . .
C35 C 0.0941(3) 0.4320(3) 0.46468(19) 0.0316(10) Uani 1 d . .
C36 C 0.0803(3) 0.5795(3) 0.46127(19) 0.0301(10) Uani 1 d . .
C37 C 0.0964(3) 0.3599(2) 0.4639(2) 0.0331(10) Uani 1 d . .
H37 H 0.1279 0.3513 0.5017 0.04 Uiso 1 calc . .
C38 C 0.0507(3) 0.3016(3) 0.4056(2) 0.0389(11) Uani 1 d . .
H38 H 0.0502 0.2526 0.4039 0.047 Uiso 1 calc . .
C39 C 0.0053(4) 0.3150(3) 0.3492(2) 0.0404(12) Uani 1 d . .
H39 H -0.0244 0.2747 0.3103 0.049 Uiso 1 calc G 1
C40 C 0.0385(3) 0.5153(3) 0.40512(18) 0.0309(10) Uani 1 d . .
C41 C 0.0469(3) 0.4430(2) 0.40769(19) 0.0285(10) Uani 1 d . .
C42 C 0.0676(3) 0.6463(3) 0.4562(2) 0.0386(11) Uani 1 d . .
H42 H 0.0945 0.6898 0.4925 0.046 Uiso 1 calc . .
C43 C 0.0143(4) 0.6484(3) 0.3963(2) 0.0459(12) Uani 1 d . .
H43 H 0.0047 0.6934 0.3922 0.055 Uiso 1 calc . .
C44 C -0.0247(4) 0.5834(3) 0.3426(2) 0.0416(12) Uani 1 d . .
H44 H -0.0605 0.5854 0.3026 0.05 Uiso 1 calc H 1
C45 C 0.246 0.6796 1.0629 0.085(2) Uani 1 d . .
C46 C 0.7321 0.5958 1.0798 0.0560(14) Uani 1 d . .
C47 C 0.8181(4) 0.8357(3) 0.7511(2) 0.0494(13) Uani 1 d . .
C48 C 0.7518 1.0607 1.0494 0.0601(16) Uani 1 d . .
C49A C 0.6821(9) 1.1070(6) 1.0461(6) 0.066(3) Uani 0.625(13) d I 1
H49A H 0.624 1.0817 1.0546 0.098 Uiso 0.625(13) calc I 1
H49B H 0.6609 1.1117 1.0037 0.098 Uiso 0.625(13) calc I 1
H49C H 0.7171 1.1568 1.0779 0.098 Uiso 0.625(13) calc I 1
C50A C 0.8447(9) 1.0915(7) 1.0381(6) 0.061(3) Uani 0.625(13) d I 1
H50A H 0.8816 1.0569 1.0397 0.092 Uiso 0.625(13) calc I 1
H50B H 0.885 1.14 1.0708 0.092 Uiso 0.625(13) calc I 1
H50C H 0.8285 1.0979 0.9962 0.092 Uiso 0.625(13) calc I 1
C51A C 0.7878(8) 1.0636(5) 1.1237(3) 0.062(3) Uani 0.625(13) d I 1
H51A H 0.73 1.0423 1.1342 0.092 Uiso 0.625(13) calc I 1
H51B H 0.8231 1.1155 1.1514 0.092 Uiso 0.625(13) calc I 1
H51C H 0.8319 1.0345 1.13 0.092 Uiso 0.625(13) calc I 1
C49B C 0.749(3) 1.1017(10) 1.0004(10) 0.21(2) Uani 0.375(13) d I 2
H49D H 0.683 1.1042 0.9835 0.317 Uiso 0.375(13) calc I 2
H49E H 0.7653 1.0747 0.9658 0.317 Uiso 0.375(13) calc I 2
H49F H 0.7977 1.1525 1.0208 0.317 Uiso 0.375(13) calc I 2
C51B C 0.7059(16) 1.0955(12) 1.0925(13) 0.105(12) Uani 0.375(13) d I 2
H51D H 0.6348 1.0813 1.0696 0.158 Uiso 0.375(13) calc I 2
H51E H 0.7366 1.15 1.107 0.158 Uiso 0.375(13) calc I 2
H51F H 0.7162 1.0779 1.1293 0.158 Uiso 0.375(13) calc I 2
C50B C 0.8584(17) 1.0659(13) 1.0716(13) 0.099(10) Uani 0.375(13) d I 2
H50D H 0.8729 1.0392 1.0359 0.149 Uiso 0.375(13) calc I 2
H50E H 0.8707 1.0434 1.1052 0.149 Uiso 0.375(13) calc I 2
H50F H 0.9011 1.1185 1.0881 0.149 Uiso 0.375(13) calc I 2
C52 C 0.8096(6) 0.9087(4) 0.7405(3) 0.087(2) Uani 1 d . .
H52A H 0.7501 0.8972 0.7037 0.131 Uiso 1 calc . .
H52B H 0.868 0.9349 0.7328 0.131 Uiso 1 calc . .
H52C H 0.8051 0.9406 0.7782 0.131 Uiso 1 calc . .
C53 C 0.9219(5) 0.8538(4) 0.8004(3) 0.084(2) Uani 1 d . .
H53A H 0.9282 0.8079 0.8084 0.126 Uiso 1 calc . .
H53B H 0.9305 0.8905 0.8401 0.126 Uiso 1 calc . .
H53C H 0.9726 0.8743 0.7839 0.126 Uiso 1 calc . .
C54 C 0.8066(5) 0.7795(3) 0.6874(3) 0.0700(18) Uani 1 d . .
H54A H 0.8118 0.7328 0.694 0.105 Uiso 1 calc . .
H54B H 0.8589 0.8012 0.6725 0.105 Uiso 1 calc . .
H54C H 0.7419 0.7691 0.6556 0.105 Uiso 1 calc . .
C57 C 0.7576(5) 0.6470(4) 1.1492(3) 0.082(2) Uani 1 d . .
H57A H 0.8053 0.696 1.1571 0.123 Uiso 1 calc . .
H57B H 0.7863 0.6238 1.1793 0.123 Uiso 1 calc . .
H57C H 0.6972 0.6531 1.1546 0.123 Uiso 1 calc . .
C58 C 0.8288(5) 0.5868(5) 1.0706(4) 0.091(2) Uani 1 d . .
H58A H 0.8786 0.6363 1.0827 0.136 Uiso 1 calc . .
H58B H 0.8139 0.5594 1.026 0.136 Uiso 1 calc . .
H58C H 0.8544 0.559 1.0973 0.136 Uiso 1 calc . .
C59 C 0.6591(5) 0.5165(3) 1.0671(3) 0.0742(18) Uani 1 d . .
H59A H 0.6892 0.4941 1.0975 0.111 Uiso 1 calc . .
H59B H 0.6447 0.4848 1.0238 0.111 Uiso 1 calc . .
H59C H 0.5976 0.5206 1.0719 0.111 Uiso 1 calc . .
C60 C 0.1609(10) 0.7054(9) 1.0489(6) 0.231(7) Uani 1 d J 1
H60A H 0.1174 0.679 1.0045 0.347 Uiso 1 calc J 1
H60B H 0.1843 0.7593 1.056 0.347 Uiso 1 calc J 1
H60C H 0.1243 0.6952 1.0768 0.347 Uiso 1 calc J 1
C61 C 0.3228(9) 0.7223(9) 1.1312(4) 0.212(7) Uani 1 d K 1
H61A H 0.2895 0.7198 1.1619 0.318 Uiso 1 calc K 1
H61B H 0.3535 0.7747 1.1353 0.318 Uiso 1 calc K 1
H61C H 0.3739 0.6994 1.1394 0.318 Uiso 1 calc K 1
C62 C 0.2137(13) 0.6012(8) 1.0645(7) 0.263(9) Uani 1 d L 1
H62A H 0.1678 0.5674 1.0224 0.395 Uiso 1 calc L 1
H62B H 0.1806 0.5989 1.0954 0.395 Uiso 1 calc L 1
H62C H 0.2716 0.5859 1.0769 0.395 Uiso 1 calc L 1
N1 N 0.3884(3) 0.7412(2) 0.80082(15) 0.0305(8) Uani 1 d M 1
N2 N 0.4054(3) 0.6079(2) 0.80231(15) 0.0304(8) Uani 1 d M 1
N3 N 0.1731(3) 0.63189(19) 0.57566(15) 0.0288(8) Uani 1 d N 1
N4 N 0.1862(3) 0.4891(2) 0.57931(15) 0.0297(8) Uani 1 d O 1
N5 N -0.0126(3) 0.5184(2) 0.34628(16) 0.0336(9) Uani 1 d P 1
N6 N 0.0030(3) 0.3840(2) 0.34929(16) 0.0334(9) Uani 1 d P 1
N7 N 0.3972(3) 0.6938(2) 0.92498(15) 0.0332(9) Uani 1 d M 1
N8 N 0.5718(3) 0.68043(19) 0.93751(15) 0.0317(8) Uani 1 d M 1
N9 N 0.5656(3) 0.82585(19) 0.92934(15) 0.0304(8) Uani 1 d M 1
N10 N 0.5906(3) 0.7474(2) 0.82922(16) 0.0329(8) Uani 1 d M 1
O1 O 0.3925(2) 0.49995(17) 0.55533(13) 0.0336(7) Uani 1 d Q 1
O2 O 0.4828(2) 0.55986(17) 0.47913(13) 0.0349(7) Uani 1 d Q 1
O3 O 0.2818(2) 0.47359(18) 0.42678(13) 0.0393(8) Uani 1 d Q 1
O4 O 0.6224(2) 0.46538(19) 0.64362(13) 0.0420(8) Uani 1 d Q 1
O5 O 0.4165(2) 0.38741(18) 0.61027(14) 0.0440(8) Uani 1 d Q 1
O6 O 0.3006(2) 0.35195(18) 0.46421(14) 0.0425(8) Uani 1 d Q 1
O7 O 0.5433(3) 0.71412(19) 0.57495(16) 0.0492(9) Uani 1 d Q 1
O8 O 0.3440(2) 0.61489(18) 0.50778(14) 0.0393(8) Uani 1 d Q 1
O9 O 0.5023(2) 0.53334(18) 0.68963(14) 0.0427(8) Uani 1 d Q 1
O10 O 0.4376(2) 0.64981(18) 0.64001(14) 0.0440(8) Uani 1 d Q 1
O11 O 0.4222(2) 0.41246(16) 0.39840(13) 0.0337(7) Uani 1 d Q 1
O12 O 0.4102(3) 0.6833(2) 0.42575(16) 0.0528(9) Uani 1 d Q 1
O13 O 0.2192(3) 0.5840(2) 0.37762(16) 0.0544(9) Uani 1 d Q 1
Cl1 Cl -0.12571(11) 0.46462(8) 0.19516(5) 0.0564(4) Uani 1 d P 1
Cl2 Cl -0.09926(10) 0.29977(8) 0.19948(5) 0.0528(3) Uani 1 d P 1
Mo1 Mo 0.37010(3) 0.43874(2) 0.46725(2) 0.03262(10) Uani 1 d Q 1
Mo2 Mo 0.46795(3) 0.62910(2) 0.57249(2) 0.03547(11) Uani 1 d Q 1
Mo3 Mo 0.4932 0.4747 0.6176 0.03427(11) Uani 1 d Q 1
Mo4 Mo 0.34016(3) 0.59408(3) 0.42040(2) 0.04107(12) Uani 1 d Q 1
Ru1 Ru 0.48523(3) 0.71520(2) 0.87060(2) 0.02961(10) Uani 1 d M 1
Pd1 Pd -0.05904(3) 0.41714(2) 0.27378(2) 0.03709(10) Uani 1 d P 1
O20 O 0.4627(5) 0.5611(5) 0.1227(3) 0.155(3) Uani 1 d . .
N21 N 0.1851(5) 0.4178(4) 0.1896(3) 0.084(2) Uani 0.939(8) d . .
C103 C 0.0939(7) 0.3985(7) 0.1349(4) 0.136(5) Uani 0.939(8) d . .
C104 C 0.2768(7) 0.4553(5) 0.1904(4) 0.087(3) Uani 0.939(8) d . .
C105 C 0.1824(5) 0.4028(4) 0.2497(4) 0.085(2) Uani 0.939(8) d . .
O23 O 0.2898(5) 0.4755(4) 0.1428(3) 0.122(3) Uani 0.939(8) d . .
N20 N 0.0238(7) 0.1346(4) 0.9522(4) 0.143(4) Uani 0.921(10) d . .
C100 C 0.0887(8) 0.1450(6) 1.0153(5) 0.121(4) Uani 0.921(10) d . .
C101 C -0.0518(12) 0.0732(7) 0.9122(6) 0.223(10) Uani 0.921(10) d . .
C102 C 0.0336(10) 0.2113(7) 0.9373(7) 0.167(5) Uani 0.921(10) d . .
O22 O -0.0817(6) 0.0191(4) 0.9177(3) 0.154(4) Uani 0.921(10) d . .
N22 N 0.5138(10) 0.7215(7) 0.2844(5) 0.149(5) Uani 0.790(12) d . .
C106 C 0.4434(9) 0.6502(6) 0.2716(6) 0.109(4) Uani 0.790(12) d . .
C107 C 0.5738(18) 0.7344(14) 0.2488(11) 0.263(16) Uani 0.790(12) d . .
C108 C 0.513(2) 0.7891(10) 0.3384(10) 0.309(16) Uani 0.790(12) d . .
O24 O 0.5564(10) 0.6903(9) 0.1953(7) 0.202(6) Uani 0.790(12) d . .
N23 N 0.2228 0.1883 0.4921 0.188(7) Uiso 0.740(13) d . .
C112 C 0.2158 0.2489 0.5494 0.213(9) Uiso 0.740(13) d . .
C113 C 0.3236 0.199 0.4925 0.144(6) Uiso 0.740(13) d . .
C114 C 0.1334 0.1319 0.4396 0.260(12) Uiso 0.740(13) d . .
O25 O 0.1183 0.2322 0.5422 0.260(8) Uiso 0.740(13) d . .
N42 N 0.1459 0.6668 0.2604 0.143(4) Uiso 0.928(11) d . .
C130 C 0.1564 0.6001 0.2385 0.166(5) Uiso 0.928(11) d . .
C132 C 0.2048 0.7191 0.322 0.241(8) Uiso 0.928(11) d . .
C131 C 0.0609 0.6793 0.2231 0.200(7) Uiso 0.928(11) d . .
O44 O 0.1957 0.7658 0.3517 0.465(13) Uiso 0.928(11) d . .
O21 O 0.4895 0.9984 0.8617 0.115(3) Uiso 0.784(11) d . .
N50 N 0.5615 1.0385 0.7999 0.295(11) Uiso 0.784(11) d . .
C151 C 0.6443 1.0137 0.8152 0.236(10) Uiso 0.784(11) d . .
C152 C 0.4943 1.0336 0.8254 0.269(12) Uiso 0.784(11) d . .
C150 C 0.5605 1.0761 0.7521 0.61(4) Uiso 0.784(11) 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 0 '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 0.006 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
21 -10 -8 0.0675
0 16 -29 0.0283
-20 2 1 0.0415
0 17 15 0.0197
3 -23 22 0.0251
0 -16 -17 0.0411
-3 15 -29 0.0322
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
N7 C1 C2 122.7(4) . .
C3 C2 C1 121.3(5) . .
C2 C3 C4 115.9(4) . .
C2 C3 C45 122.0(4) . .
C4 C3 C45 122.1(4) . .
C5 C4 C3 121.3(4) . .
C4 C5 N7 120.7(4) . .
C4 C5 C6 125.6(4) . .
N7 C5 C6 113.7(4) . .
N8 C6 C7 121.3(4) . .
N8 C6 C5 113.8(4) . .
C7 C6 C5 124.8(4) . .
C8 C7 C6 121.3(5) . .
C9 C8 C7 116.4(5) . .
C9 C8 C46 122.6(4) . .
C7 C8 C46 120.9(4) . .
C8 C9 C10 120.7(5) . .
N8 C10 C9 122.4(4) . .
N9 C11 C12 123.0(4) . .
C11 C12 C13 120.8(4) . .
C14 C13 C12 116.2(4) . .
C14 C13 C48 122.7(4) . .
C12 C13 C48 121.2(4) . .
C13 C14 C15 121.3(4) . .
N9 C15 C14 121.7(4) . .
N9 C15 C16 114.2(4) . .
C14 C15 C16 124.1(4) . .
N10 C16 C17 121.9(4) . .
N10 C16 C15 113.4(4) . .
C17 C16 C15 124.7(4) . .
C16 C17 C18 120.3(4) . .
C19 C18 C17 116.4(4) . .
C19 C18 C47 123.5(4) . .
C17 C18 C47 120.1(4) . .
C20 C19 C18 121.2(4) . .
N10 C20 C19 123.1(4) . .
N1 C21 C22 122.8(4) . .
C23 C22 C21 120.7(4) . .
C22 C23 C24 117.8(4) . .
C25 C24 C23 118.0(4) . .
C25 C24 C32 119.3(4) . .
C23 C24 C32 122.7(4) . .
N1 C25 C24 123.1(4) . .
N1 C25 C26 115.7(4) . .
C24 C25 C26 121.2(4) . .
N2 C26 C27 122.8(4) . .
N2 C26 C25 116.5(3) . .
C27 C26 C25 120.7(4) . .
C26 C27 C28 117.9(4) . .
C26 C27 C31 117.9(4) . .
C28 C27 C31 124.1(4) . .
C29 C28 C27 118.5(4) . .
C28 C29 C30 120.3(4) . .
N2 C30 C29 122.9(4) . .
N4 C31 C32 122.1(4) . .
N4 C31 C27 117.2(4) . .
C32 C31 C27 120.7(3) . .
N3 C32 C31 121.9(4) . .
N3 C32 C24 118.4(4) . .
C31 C32 C24 119.7(4) . .
N4 C33 C34 122.2(4) . .
N4 C33 C35 117.2(4) . .
C34 C33 C35 120.6(4) . .
N3 C34 C33 120.8(4) . .
N3 C34 C36 118.3(4) . .
C33 C34 C36 120.8(4) . .
C41 C35 C37 119.6(4) . .
C41 C35 C33 116.9(4) . .
C37 C35 C33 123.4(4) . .
C42 C36 C40 118.3(4) . .
C42 C36 C34 123.7(4) . .
C40 C36 C34 118.0(4) . .
C38 C37 C35 117.9(4) . .
C37 C38 C39 120.9(4) . .
N6 C39 C38 121.7(4) . .
N5 C40 C36 121.9(4) . .
N5 C40 C41 117.2(4) . .
C36 C40 C41 120.9(4) . .
N6 C41 C35 121.6(4) . .
N6 C41 C40 115.7(4) . .
C35 C41 C40 122.7(4) . .
C36 C42 C43 119.3(4) . .
C44 C43 C42 119.7(5) . .
N5 C44 C43 122.0(4) . .
C60 C45 C62 110.2(9) . .
C60 C45 C61 113.1(7) . .
C62 C45 C61 101.5(9) . .
C60 C45 C3 112.6(4) . .
C62 C45 C3 108.8(4) . .
C61 C45 C3 110.0(4) . .
C8 C46 C59 107.1(3) . .
C8 C46 C57 110.0(3) . .
C59 C46 C57 110.3(4) . .
C8 C46 C58 111.8(3) . .
C59 C46 C58 107.9(4) . .
C57 C46 C58 109.7(4) . .
C52 C47 C53 108.4(5) . .
C52 C47 C18 108.9(5) . .
C53 C47 C18 109.1(4) . .
C52 C47 C54 109.3(5) . .
C53 C47 C54 109.1(5) . .
C18 C47 C54 112.0(4) . .
C50B C48 C51B 122.9(15) . .
C50A C48 C49A 116.6(8) . .
C50A C48 C13 115.0(5) . .
C50B C48 C13 108.1(9) . .
C51B C48 C13 113.3(8) . .
C49A C48 C13 107.4(5) . .
C50A C48 C51A 105.0(6) . .
C49A C48 C51A 103.9(6) . .
C13 C48 C51A 108.0(4) . .
C50B C48 C49B 101.4(19) . .
C51B C48 C49B 105.9(17) . .
C13 C48 C49B 102.7(9) . .
C21 N1 C25 117.4(4) . .
C21 N1 Ru1 128.7(3) . .
C25 N1 Ru1 113.9(3) . .
C30 N2 C26 117.5(3) . .
C30 N2 Ru1 128.5(3) . .
C26 N2 Ru1 114.0(3) . .
C32 N3 C34 116.7(4) . .
C31 N4 C33 116.2(4) . .
C44 N5 C40 118.8(4) . .
C44 N5 Pd1 128.8(3) . .
C40 N5 Pd1 112.4(3) . .
C39 N6 C41 118.2(4) . .
C39 N6 Pd1 128.9(3) . .
C41 N6 Pd1 112.9(3) . .
C1 N7 C5 117.9(4) . .
C1 N7 Ru1 125.7(3) . .
C5 N7 Ru1 116.3(3) . .
C6 N8 C10 117.9(4) . .
C6 N8 Ru1 117.2(3) . .
C10 N8 Ru1 124.9(3) . .
C11 N9 C15 117.0(4) . .
C11 N9 Ru1 125.6(3) . .
C15 N9 Ru1 117.4(3) . .
C20 N10 C16 117.1(4) . .
C20 N10 Ru1 126.1(3) . .
C16 N10 Ru1 116.7(3) . .
Mo1 O1 Mo3 108.55(13) . .
Mo1 O1 Mo2 110.56(13) . .
Mo3 O1 Mo2 104.70(12) . .
Mo1 O2 Mo3 92.07(10) 2_666 2_666
Mo1 O2 Mo2 91.89(10) 2_666 .
Mo3 O2 Mo2 163.33(15) 2_666 .
Mo1 O2 Mo1 104.47(12) 2_666 .
Mo3 O2 Mo1 97.63(10) 2_666 .
Mo2 O2 Mo1 97.04(10) . .
Mo1 O2 Mo4 164.37(15) 2_666 .
Mo3 O2 Mo4 86.63(9) 2_666 .
Mo2 O2 Mo4 85.22(9) . .
Mo1 O2 Mo4 91.14(9) . .
Mo1 O3 Mo4 117.79(14) . .
Mo3 O4 Mo4 118.45(15) . 2_666
Mo2 O8 Mo4 117.03(15) . .
Mo1 O11 Mo2 109.71(13) . 2_666
Mo1 O11 Mo3 109.35(12) . 2_666
Mo2 O11 Mo3 103.13(12) 2_666 2_666
O6 Mo1 O3 104.44(15) . .
O6 Mo1 O11 101.94(13) . .
O3 Mo1 O11 97.08(13) . .
O6 Mo1 O1 100.71(13) . .
O3 Mo1 O1 96.85(13) . .
O11 Mo1 O1 149.44(12) . .
O6 Mo1 O2 98.61(14) . 2_666
O3 Mo1 O2 156.94(13) . 2_666
O11 Mo1 O2 78.53(11) . 2_666
O1 Mo1 O2 78.02(11) . 2_666
O6 Mo1 O2 174.08(14) . .
O3 Mo1 O2 81.41(12) . .
O11 Mo1 O2 78.00(11) . .
O1 Mo1 O2 77.38(11) . .
O2 Mo1 O2 75.53(13) 2_666 .
O6 Mo1 Mo3 89.40(10) . .
O3 Mo1 Mo3 132.88(9) . .
O11 Mo1 Mo3 124.22(9) . .
O1 Mo1 Mo3 36.03(9) . .
O2 Mo1 Mo3 45.69(7) 2_666 .
O2 Mo1 Mo3 85.82(7) . .
O10 Mo2 O7 104.74(15) . .
O10 Mo2 O8 100.23(14) . .
O7 Mo2 O8 101.80(15) . .
O10 Mo2 O11 101.09(14) . 2_666
O7 Mo2 O11 96.70(15) . 2_666
O8 Mo2 O11 147.06(12) . 2_666
O10 Mo2 O2 160.86(14) . .
O7 Mo2 O2 94.21(13) . .
O8 Mo2 O2 78.10(11) . .
O11 Mo2 O2 73.54(11) 2_666 .
O10 Mo2 O1 88.80(13) . .
O7 Mo2 O1 164.19(13) . .
O8 Mo2 O1 83.37(12) . .
O11 Mo2 O1 72.29(11) 2_666 .
O2 Mo2 O1 72.06(10) . .
O9 Mo3 O5 104.55(14) . .
O9 Mo3 O4 98.70(14) . .
O5 Mo3 O4 102.09(15) . .
O9 Mo3 O1 101.12(14) . .
O5 Mo3 O1 97.56(14) . .
O4 Mo3 O1 147.48(12) . .
O9 Mo3 O2 157.95(13) . 2_666
O5 Mo3 O2 97.45(12) . 2_666
O4 Mo3 O2 77.77(11) . 2_666
O1 Mo3 O2 74.16(11) . 2_666
O9 Mo3 O11 85.83(12) . 2_666
O5 Mo3 O11 166.50(12) . 2_666
O4 Mo3 O11 84.50(12) . 2_666
O1 Mo3 O11 71.59(11) . 2_666
O2 Mo3 O11 72.21(10) 2_666 2_666
O9 Mo3 Mo1 136.53(11) . .
O5 Mo3 Mo1 87.04(10) . .
O4 Mo3 Mo1 119.99(8) . .
O1 Mo3 Mo1 35.41(8) . .
O2 Mo3 Mo1 42.24(7) 2_666 .
O11 Mo3 Mo1 79.47(7) 2_666 .
O13 Mo4 O12 104.19(18) . .
O13 Mo4 O8 103.33(14) . .
O12 Mo4 O8 99.06(15) . .
O13 Mo4 O4 102.70(15) . 2_666
O12 Mo4 O4 98.67(15) . 2_666
O8 Mo4 O4 143.65(13) . 2_666
O13 Mo4 O3 89.18(15) . .
O12 Mo4 O3 166.63(14) . .
O8 Mo4 O3 77.41(12) . .
O4 Mo4 O3 78.04(12) 2_666 .
O13 Mo4 O2 158.80(15) . .
O12 Mo4 O2 96.98(14) . .
O8 Mo4 O2 73.98(11) . .
O4 Mo4 O2 72.55(11) 2_666 .
O3 Mo4 O2 69.66(10) . .
N7 Ru1 N9 94.43(13) . .
N7 Ru1 N8 78.08(14) . .
N9 Ru1 N8 88.42(13) . .
N7 Ru1 N10 171.27(14) . .
N9 Ru1 N10 78.29(14) . .
N8 Ru1 N10 96.75(15) . .
N7 Ru1 N1 99.34(14) . .
N9 Ru1 N1 96.01(14) . .
N8 Ru1 N1 175.05(14) . .
N10 Ru1 N1 86.32(14) . .
N7 Ru1 N2 91.04(13) . .
N9 Ru1 N2 173.31(13) . .
N8 Ru1 N2 96.49(14) . .
N10 Ru1 N2 96.57(13) . .
N1 Ru1 N2 79.27(14) . .
N6 Pd1 N5 81.64(14) . .
N6 Pd1 Cl1 175.00(11) . .
N5 Pd1 Cl1 93.37(11) . .
N6 Pd1 Cl2 92.72(10) . .
N5 Pd1 Cl2 173.99(11) . .
Cl1 Pd1 Cl2 92.27(5) . .
C104 N21 C103 122.2(7) . .
C104 N21 C105 115.9(7) . .
C103 N21 C105 121.7(6) . .
O23 C104 N21 122.6(8) . .
C101 N20 C100 127.6(11) . .
C101 N20 C102 118.2(12) . .
C100 N20 C102 112.9(8) . .
O22 C101 N20 130.5(18) . .
C107 N22 C106 123.0(14) . .
C107 N22 C108 121.0(16) . .
C106 N22 C108 115.7(13) . .
O24 C107 N22 122.8(18) . .
C113 N23 C114 123.032(2) . .
C113 N23 C112 114.322(2) . .
C114 N23 C112 122.305(2) . .
O25 C112 N23 107.374(3) . .
C130 N42 C132 123.138(2) . .
C130 N42 C131 117.220(2) . .
C132 N42 C131 118.884(2) . .
O44 C132 N42 133.238(2) . .
C152 N50 C151 127.033(3) . .
C152 N50 C150 120.1420(10) . .
C151 N50 C150 112.751(3) . .
O21 C152 N50 121.366(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N7 1.333(6) .
C1 C2 1.365(6) .
C2 C3 1.372(7) .
C3 C4 1.398(7) .
C3 C45 1.533(5) .
C4 C5 1.373(6) .
C5 N7 1.370(5) .
C5 C6 1.487(6) .
C6 N8 1.353(5) .
C6 C7 1.393(6) .
C7 C8 1.388(7) .
C8 C9 1.382(7) .
C8 C46 1.524(5) .
C9 C10 1.390(7) .
C10 N8 1.350(6) .
C11 N9 1.348(5) .
C11 C12 1.374(6) .
C12 C13 1.389(7) .
C13 C14 1.381(6) .
C13 C48 1.544(4) .
C14 C15 1.388(6) .
C15 N9 1.360(5) .
C15 C16 1.489(6) .
C16 N10 1.381(5) .
C16 C17 1.393(6) .
C17 C18 1.404(6) .
C18 C19 1.395(7) .
C18 C47 1.522(7) .
C19 C20 1.375(6) .
C20 N10 1.344(5) .
C21 N1 1.332(6) .
C21 C22 1.385(6) .
C22 C23 1.378(6) .
C23 C24 1.421(6) .
C24 C25 1.388(6) .
C24 C32 1.457(6) .
C25 N1 1.377(5) .
C25 C26 1.436(6) .
C26 N2 1.359(5) .
C26 C27 1.405(6) .
C27 C28 1.405(6) .
C27 C31 1.471(6) .
C28 C29 1.366(6) .
C29 C30 1.386(6) .
C30 N2 1.331(6) .
C31 N4 1.329(5) .
C31 C32 1.401(6) .
C32 N3 1.336(5) .
C33 N4 1.339(5) .
C33 C34 1.411(6) .
C33 C35 1.477(6) .
C34 N3 1.343(5) .
C34 C36 1.449(6) .
C35 C41 1.382(6) .
C35 C37 1.388(6) .
C36 C42 1.367(6) .
C36 C40 1.403(6) .
C37 C38 1.376(6) .
C38 C39 1.385(6) .
C39 N6 1.333(6) .
C40 N5 1.364(5) .
C40 C41 1.438(6) .
C41 N6 1.382(5) .
C42 C43 1.387(6) .
C43 C44 1.383(6) .
C44 N5 1.321(6) .
C45 C60 1.442(10) .
C45 C62 1.471(13) .
C45 C61 1.523(10) .
C46 C59 1.529(6) .
C46 C57 1.535(6) .
C46 C58 1.537(7) .
C47 C52 1.505(8) .
C47 C53 1.516(8) .
C47 C54 1.528(7) .
C48 C50A 1.458(12) .
C48 C50B 1.48(2) .
C48 C51B 1.467(18) .
C48 C49A 1.515(11) .
C48 C51A 1.609(8) .
C48 C49B 1.502(17) .
N1 Ru1 2.067(4) .
N2 Ru1 2.072(3) .
N5 Pd1 2.040(4) .
N6 Pd1 2.030(4) .
N7 Ru1 2.052(3) .
N8 Ru1 2.053(4) .
N9 Ru1 2.051(3) .
N10 Ru1 2.059(3) .
O1 Mo1 1.960(3) .
O1 Mo3 1.990(3) .
O1 Mo2 2.328(3) .
O2 Mo1 2.157(3) 2_666
O2 Mo3 2.296(3) 2_666
O2 Mo2 2.325(3) .
O2 Mo1 2.386(3) .
O2 Mo4 2.484(3) .
O3 Mo1 1.745(3) .
O3 Mo4 2.303(3) .
O4 Mo3 1.892(3) .
O4 Mo4 1.927(3) 2_666
O5 Mo3 1.702(3) .
O6 Mo1 1.689(3) .
O7 Mo2 1.698(3) .
O8 Mo2 1.905(3) .
O8 Mo4 1.915(3) .
O9 Mo3 1.704(3) .
O10 Mo2 1.702(3) .
O11 Mo1 1.944(3) .
O11 Mo2 1.997(3) 2_666
O11 Mo3 2.365(3) 2_666
O12 Mo4 1.711(4) .
O13 Mo4 1.709(3) .
Cl1 Pd1 2.2870(13) .
Cl2 Pd1 2.2951(12) .
Mo1 O2 2.157(3) 2_666
Mo1 Mo3 3.2062(4) .
Mo2 O11 1.997(3) 2_666
Mo3 O2 2.296(3) 2_666
Mo3 O11 2.365(3) 2_666
Mo4 O4 1.927(3) 2_666
N21 C104 1.345(10) .
N21 C103 1.445(10) .
N21 C105 1.469(9) .
C104 O23 1.276(9) .
N20 C101 1.311(12) .
N20 C100 1.421(12) .
N20 C102 1.566(14) .
C101 O22 1.068(14) .
N22 C107 1.37(2) .
N22 C106 1.394(14) .
N22 C108 1.571(18) .
C107 O24 1.22(2) .
N23 C113 1.43904(3) .
N23 C114 1.45639(6) .
N23 C112 1.57571(5) .
C112 O25 1.33768(3) .
N42 C130 1.32504(3) .
N42 C132 1.39531(6) .
N42 C131 1.41328(4) .
C132 O44 1.05166(3) .
O21 C152 1.18613(5) .
N50 C152 1.26947(3) .
N50 C151 1.40187(5) .
N50 C150 1.43598(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.051 0.000 0.500 1443 213 ' '
2 0.000 0.500 1.000 55 5 ' '
