#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:22:20 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229845 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/64/7046441.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_7046441
loop_
_publ_author_name
'Salomon, William'
'Rivière, Eric'
'López, Xavier'
'Suaud, Nicolas'
'Mialane, Pierre'
'Haouas, Mohamed'
'Saad, Ali'
'Marrot, Jérôme'
'Dolbecq, Anne'
_publ_section_title
;
 Bicapped Keggin polyoxomolybdates: discrete species and experimental and
 theoretical investigations on the electronic delocalization in a chain
 compound.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10636
_journal_page_last               10645
_journal_paper_doi               10.1039/c8dt01313f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C46 H60 Mo14 N7 O43 P Ru'
_chemical_formula_weight         2874.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-27 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.1070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2786(8)
_cell_length_b                   26.8916(14)
_cell_length_c                   18.6653(9)
_cell_measurement_reflns_used    21205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      1.35
_cell_volume                     7958.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0828
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61254
_diffrn_reflns_theta_full        30.32
_diffrn_reflns_theta_max         30.32
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.8886
_exptl_absorpt_correction_T_min  0.7939
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details
'G. M. Sheldrick, SADABS; program for scaling and correction of area detector data'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         23044
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                12270
_reflns_number_total             23044
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8dt01313f2.cif
_cod_data_source_block           Ru_PMo14
_cod_depositor_comments
'Adding full bibliography for 7046440--7046441.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7046441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
P1 P 0.08343(12) 0.20519(7) 0.74661(11) 0.0145(4) Uani 1 1 d .
Mo1 Mo -0.13884(4) 0.19909(3) 0.67869(4) 0.02004(15) Uani 1 1 d .
Mo2 Mo 0.16185(4) 0.30346(2) 0.86880(4) 0.01855(15) Uani 1 1 d .
Mo3 Mo -0.05244(4) 0.29627(3) 0.81125(4) 0.02136(16) Uani 1 1 d .
Mo4 Mo 0.30697(4) 0.20771(3) 0.81497(4) 0.02015(16) Uani 1 1 d .
Mo5 Mo 0.03679(4) 0.20389(3) 0.92624(4) 0.02065(15) Uani 1 1 d .
Mo6 Mo -0.00586(4) 0.30318(2) 0.62803(4) 0.01971(15) Uani 1 1 d .
Mo7 Mo 0.18158(4) 0.10813(3) 0.86551(4) 0.02006(16) Uani 1 1 d .
Mo8 Mo -0.00346(4) 0.10716(2) 0.62388(4) 0.01981(15) Uani 1 1 d .
Mo9 Mo 0.20862(4) 0.30510(3) 0.68623(4) 0.02100(16) Uani 1 1 d .
Mo10 Mo -0.04865(4) 0.10545(3) 0.79363(4) 0.02165(16) Uani 1 1 d .
Mo11 Mo 0.22653(4) 0.11405(3) 0.69617(4) 0.02079(16) Uani 1 1 d .
Mo12 Mo 0.12974(4) 0.21211(2) 0.56751(4) 0.01942(15) Uani 1 1 d .
Mo13 Mo 0.23954(5) 0.20652(3) 0.96696(4) 0.02243(16) Uani 1 1 d .
Mo14 Mo -0.07258(5) 0.20516(3) 0.52630(4) 0.02230(16) Uani 1 1 d .
Ru1 Ru 0.58574(4) 0.08083(2) 0.75250(4) 0.02189(15) Uani 1 1 d .
O1 O -0.0285(3) 0.1564(2) 0.8686(3) 0.0226(12) Uani 1 1 d .
O2 O 0.2003(3) 0.1663(2) 0.6231(3) 0.0236(13) Uani 1 1 d .
O3 O 0.1092(3) 0.09376(19) 0.6606(3) 0.0219(12) Uani 1 1 d .
O4 O 0.2812(3) 0.2546(2) 0.7409(3) 0.0229(12) Uani 1 1 d .
O5 O 0.0078(3) 0.16976(17) 0.7204(3) 0.0156(11) Uani 1 1 d .
O6 O -0.1416(3) 0.14312(19) 0.7370(3) 0.0226(12) Uani 1 1 d .
O7 O 0.0341(3) 0.16648(19) 0.5737(3) 0.0212(12) Uani 1 1 d .
O8 O 0.2387(3) 0.24764(19) 0.8669(3) 0.0201(12) Uani 1 1 d .
O9 O -0.1087(3) 0.1553(2) 0.5933(3) 0.0229(12) Uani 1 1 d .
O10 O 0.1417(4) 0.2029(2) 0.4820(3) 0.0310(14) Uani 1 1 d .
O11 O 0.0549(3) 0.32815(19) 0.8615(3) 0.0216(12) Uani 1 1 d .
O12 O 0.1775(3) 0.32191(19) 0.7789(3) 0.0235(12) Uani 1 1 d .
O13 O 0.2807(3) 0.1601(2) 0.8986(3) 0.0256(13) Uani 1 1 d .
O14 O 0.1632(3) 0.17278(18) 0.7719(3) 0.0164(11) Uani 1 1 d .
O15 O 0.0193(3) 0.25591(19) 0.5424(3) 0.0213(12) Uani 1 1 d .
O16 O 0.0972(3) 0.23947(18) 0.6849(3) 0.0175(11) Uani 1 1 d .
O17 O -0.0761(3) 0.24399(19) 0.6280(3) 0.0211(12) Uani 1 1 d .
O18 O -0.0243(3) 0.31809(19) 0.7188(3) 0.0220(12) Uani 1 1 d .
O19 O 0.1976(3) 0.2669(2) 0.5967(3) 0.0235(13) Uani 1 1 d .
O20 O 0.0713(3) 0.0902(2) 0.8282(3) 0.0247(13) Uani 1 1 d .
O21 O 0.1419(3) 0.25305(19) 0.9536(3) 0.0232(13) Uani 1 1 d .
O22 O -0.0432(3) 0.07674(19) 0.6978(3) 0.0233(13) Uani 1 1 d .
O23 O 0.0648(3) 0.23719(18) 0.8099(3) 0.0164(11) Uani 1 1 d .
O24 O 0.1374(3) 0.1644(2) 0.9170(3) 0.0231(12) Uani 1 1 d .
O25 O -0.0381(3) 0.2562(2) 0.9001(3) 0.0247(13) Uani 1 1 d .
O26 O 0.3155(3) 0.15406(19) 0.7551(3) 0.0225(12) Uani 1 1 d .
O27 O 0.2249(3) 0.08252(19) 0.7911(3) 0.0246(13) Uani 1 1 d .
O28 O -0.2410(4) 0.2082(2) 0.6391(4) 0.0348(16) Uani 1 1 d .
O29 O 0.2151(4) 0.0667(2) 0.9328(3) 0.0302(14) Uani 1 1 d .
O30 O -0.1182(3) 0.2442(2) 0.7549(3) 0.0258(13) Uani 1 1 d .
O31 O 0.2215(4) 0.3447(2) 0.9250(3) 0.0285(14) Uani 1 1 d .
O32 O -0.0691(3) 0.3433(2) 0.5726(3) 0.0287(14) Uani 1 1 d .
O33 O -0.1686(4) 0.2486(2) 0.4972(3) 0.0293(14) Uani 1 1 d .
O34 O -0.0328(4) 0.0663(2) 0.5557(3) 0.0293(14) Uani 1 1 d .
O35 O 0.0978(3) 0.33236(19) 0.6375(3) 0.0241(13) Uani 1 1 d .
O36 O 0.2808(4) 0.0731(2) 0.6577(3) 0.0320(15) Uani 1 1 d .
O37 O 0.2759(4) 0.3500(2) 0.6754(3) 0.0372(16) Uani 1 1 d .
O38 O 0.0264(4) 0.1909(2) 1.0113(3) 0.0340(15) Uani 1 1 d .
O39 O 0.2478(4) 0.1797(2) 1.0485(3) 0.0403(17) Uani 1 1 d .
O40 O 0.4083(3) 0.2198(2) 0.8541(3) 0.0318(15) Uani 1 1 d .
O41 O -0.0974(4) 0.0603(2) 0.8289(3) 0.0355(16) Uani 1 1 d .
O42 O -0.0826(4) 0.1782(2) 0.4435(3) 0.0392(16) Uani 1 1 d .
O43 O -0.1242(4) 0.3383(2) 0.8233(3) 0.0368(16) Uani 1 1 d .
N1 N 0.5203(4) 0.0265(3) 0.6881(4) 0.0284(17) Uani 1 1 d .
N2 N 0.6395(5) 0.0182(3) 0.8071(4) 0.0302(17) Uani 1 1 d .
C1 C 0.4612(6) 0.0332(4) 0.6250(5) 0.040(3) Uani 1 1 d .
H1 H 0.4479 0.0654 0.6081 0.048 Uiso 1 1 calc R
C2 C 0.4199(8) -0.0064(4) 0.5849(6) 0.066(4) Uani 1 1 d .
H2 H 0.3809 -0.0006 0.5410 0.079 Uiso 1 1 calc R
C3 C 0.4366(9) -0.0542(4) 0.6100(8) 0.101(6) Uani 1 1 d .
H3 H 0.4089 -0.0812 0.5840 0.122 Uiso 1 1 calc R
C4 C 0.4959(9) -0.0608(4) 0.6750(8) 0.093(6) Uani 1 1 d .
H4 H 0.5081 -0.0928 0.6934 0.112 Uiso 1 1 calc R
C5 C 0.5375(7) -0.0209(3) 0.7130(6) 0.045(3) Uani 1 1 d .
C6 C 0.6053(6) -0.0256(3) 0.7794(6) 0.038(2) Uani 1 1 d .
C7 C 0.6320(8) -0.0712(4) 0.8127(7) 0.068(4) Uani 1 1 d .
H7 H 0.6063 -0.1009 0.7944 0.082 Uiso 1 1 calc R
C8 C 0.6984(8) -0.0703(4) 0.8740(7) 0.066(4) Uani 1 1 d .
H8 H 0.7190 -0.1000 0.8968 0.080 Uiso 1 1 calc R
C9 C 0.7337(8) -0.0263(4) 0.9012(6) 0.063(4) Uani 1 1 d .
H9 H 0.7781 -0.0256 0.9426 0.075 Uiso 1 1 calc R
C10 C 0.7026(7) 0.0169(4) 0.8668(5) 0.042(3) Uani 1 1 d .
H10 H 0.7266 0.0469 0.8859 0.051 Uiso 1 1 calc R
N3 N 0.5325(4) 0.1383(3) 0.6851(4) 0.0286(17) Uani 1 1 d .
N4 N 0.6623(4) 0.0820(2) 0.6781(4) 0.0223(15) Uani 1 1 d .
C11 C 0.4670(6) 0.1663(4) 0.6935(6) 0.044(3) Uani 1 1 d .
H11 H 0.4476 0.1630 0.7365 0.053 Uiso 1 1 calc R
C12 C 0.4275(7) 0.1996(4) 0.6409(8) 0.068(4) Uani 1 1 d .
H12 H 0.3806 0.2172 0.6476 0.082 Uiso 1 1 calc R
C13 C 0.4572(8) 0.2071(5) 0.5786(8) 0.078(5) Uani 1 1 d .
H13 H 0.4308 0.2290 0.5420 0.094 Uiso 1 1 calc R
C14 C 0.5297(7) 0.1801(4) 0.5726(7) 0.060(4) Uani 1 1 d .
H14 H 0.5538 0.1857 0.5327 0.073 Uiso 1 1 calc R
C15 C 0.5647(6) 0.1457(3) 0.6243(5) 0.035(2) Uani 1 1 d .
C16 C 0.6360(5) 0.1136(3) 0.6195(5) 0.0263(19) Uani 1 1 d .
C17 C 0.6769(6) 0.1139(3) 0.5624(5) 0.034(2) Uani 1 1 d .
H17 H 0.6594 0.1360 0.5235 0.040 Uiso 1 1 calc R
C18 C 0.7427(5) 0.0825(4) 0.5617(5) 0.033(2) Uani 1 1 d .
H18 H 0.7697 0.0825 0.5229 0.039 Uiso 1 1 calc R
C19 C 0.7676(6) 0.0509(4) 0.6208(6) 0.038(2) Uani 1 1 d .
H19 H 0.8124 0.0292 0.6223 0.046 Uiso 1 1 calc R
C20 C 0.7270(6) 0.0513(3) 0.6770(5) 0.034(2) Uani 1 1 d .
H20 H 0.7448 0.0294 0.7161 0.041 Uiso 1 1 calc R
N5 N 0.5110(4) 0.0822(3) 0.8289(4) 0.0253(16) Uani 1 1 d .
N6 N 0.6502(5) 0.1301(3) 0.8287(4) 0.0311(18) Uani 1 1 d .
C21 C 0.4415(5) 0.0545(3) 0.8259(5) 0.033(2) Uani 1 1 d .
H21 H 0.4185 0.0370 0.7831 0.040 Uiso 1 1 calc R
C22 C 0.4032(6) 0.0514(3) 0.8847(6) 0.035(2) Uani 1 1 d .
H22 H 0.3569 0.0307 0.8823 0.042 Uiso 1 1 calc R
C23 C 0.4341(7) 0.0792(4) 0.9463(6) 0.055(3) Uani 1 1 d .
H23 H 0.4076 0.0792 0.9855 0.066 Uiso 1 1 calc R
C24 C 0.5046(7) 0.1067(4) 0.9486(6) 0.056(3) Uani 1 1 d .
H24 H 0.5280 0.1241 0.9915 0.067 Uiso 1 1 calc R
C25 C 0.5424(6) 0.1099(3) 0.8909(5) 0.034(2) Uani 1 1 d .
C26 C 0.6185(6) 0.1380(4) 0.8884(5) 0.040(3) Uani 1 1 d .
C27 C 0.6575(7) 0.1693(4) 0.9427(7) 0.062(4) Uani 1 1 d .
H27 H 0.6330 0.1751 0.9824 0.075 Uiso 1 1 calc R
C28 C 0.7314(7) 0.1927(5) 0.9406(7) 0.065(4) Uani 1 1 d .
H28 H 0.7596 0.2121 0.9797 0.078 Uiso 1 1 calc R
C29 C 0.7625(7) 0.1866(4) 0.8789(7) 0.056(3) Uani 1 1 d .
H29 H 0.8104 0.2036 0.8735 0.067 Uiso 1 1 calc R
C30 C 0.7212(6) 0.1545(4) 0.8248(6) 0.041(3) Uani 1 1 d .
H30 H 0.7436 0.1495 0.7837 0.049 Uiso 1 1 calc R
N7 N 0.0027(7) -0.0825(3) 0.7117(5) 0.054(3) Uani 1 1 d .
C1A C 0.0864(8) -0.0849(4) 0.6906(7) 0.063(4) Uani 1 1 d .
H1A1 H 0.0824 -0.1096 0.6521 0.075 Uiso 1 1 calc R
H1A2 H 0.1282 -0.0966 0.7329 0.075 Uiso 1 1 calc R
C2A C 0.1189(9) -0.0359(5) 0.6637(7) 0.072(4) Uani 1 1 d .
H2A1 H 0.0824 -0.0260 0.6173 0.087 Uiso 1 1 calc R
H2A2 H 0.1185 -0.0097 0.6993 0.087 Uiso 1 1 calc R
C3A C 0.2089(11) -0.0437(6) 0.6538(10) 0.105(6) Uani 1 1 d .
H3A1 H 0.2118 -0.0749 0.6284 0.126 Uiso 1 1 calc R
H3A2 H 0.2232 -0.0172 0.6236 0.126 Uiso 1 1 calc R
C4A C 0.2718(10) -0.0445(5) 0.7264(10) 0.110(6) Uani 1 1 d .
H4A1 H 0.2671 -0.0144 0.7528 0.165 Uiso 1 1 calc R
H4A2 H 0.3278 -0.0470 0.7181 0.165 Uiso 1 1 calc R
H4A3 H 0.2609 -0.0725 0.7546 0.165 Uiso 1 1 calc R
C1B C -0.0171(12) -0.1355(5) 0.7266(9) 0.096(6) Uani 1 1 d .
H1B1 H 0.0285 -0.1483 0.7650 0.115 Uiso 1 1 calc R
H1B2 H -0.0182 -0.1548 0.6825 0.115 Uiso 1 1 calc R
C2B C -0.0997(15) -0.1441(6) 0.7499(12) 0.159(10) Uani 1 1 d D
H2B1 H -0.1476 -0.1319 0.7134 0.191 Uiso 1 1 calc R
H2B2 H -0.0993 -0.1289 0.7971 0.191 Uiso 1 1 calc R
C3B C -0.0998(17) -0.2023(8) 0.7547(18) 0.243(17) Uani 1 1 d D
H3B1 H -0.1053 -0.2164 0.7060 0.291 Uiso 1 1 calc R
H3B2 H -0.0470 -0.2137 0.7856 0.291 Uiso 1 1 calc R
C4B C -0.165(2) -0.2173(11) 0.783(2) 0.34(3) Uani 1 1 d D
H4B1 H -0.1692 -0.1960 0.8235 0.514 Uiso 1 1 calc R
H4B2 H -0.1554 -0.2509 0.8006 0.514 Uiso 1 1 calc R
H4B3 H -0.2163 -0.2157 0.7461 0.514 Uiso 1 1 calc R
C1C C -0.0655(7) -0.0605(4) 0.6509(5) 0.052(3) Uani 1 1 d .
H1C1 H -0.1181 -0.0606 0.6670 0.062 Uiso 1 1 calc R
H1C2 H -0.0512 -0.0261 0.6438 0.062 Uiso 1 1 calc R
C2C C -0.0795(9) -0.0867(5) 0.5782(7) 0.080(4) Uani 1 1 d .
H2C1 H -0.0863 -0.1220 0.5853 0.096 Uiso 1 1 calc R
H2C2 H -0.0307 -0.0820 0.5572 0.096 Uiso 1 1 calc R
C3C C -0.1590(13) -0.0661(6) 0.5245(7) 0.121(8) Uani 1 1 d .
H3C1 H -0.1570 -0.0301 0.5267 0.145 Uiso 1 1 calc R
H3C2 H -0.1566 -0.0758 0.4749 0.145 Uiso 1 1 calc R
C4C C -0.2399(10) -0.0824(7) 0.5378(10) 0.124(8) Uani 1 1 d .
H4C1 H -0.2375 -0.0816 0.5896 0.186 Uiso 1 1 calc R
H4C2 H -0.2515 -0.1157 0.5197 0.186 Uiso 1 1 calc R
H4C3 H -0.2837 -0.0605 0.5128 0.186 Uiso 1 1 calc R
C1D C 0.0065(9) -0.0508(5) 0.7778(6) 0.068(4) Uani 1 1 d .
H1D1 H -0.0491 -0.0500 0.7883 0.082 Uiso 1 1 calc R
H1D2 H 0.0204 -0.0171 0.7660 0.082 Uiso 1 1 calc R
C2D C 0.0704(11) -0.0673(6) 0.8481(7) 0.112(7) Uani 1 1 d .
C3D C 0.0525(13) -0.0422(6) 0.9157(8) 0.131(8) Uani 1 1 d .
H3D1 H 0.0651 -0.0070 0.9143 0.158 Uiso 1 1 calc R
H3D2 H -0.0070 -0.0455 0.9152 0.158 Uiso 1 1 calc R
C4D C 0.1026(16) -0.0638(7) 0.9836(10) 0.185(11) Uani 1 1 d .
H4D1 H 0.1490 -0.0821 0.9728 0.278 Uiso 1 1 calc R
H4D2 H 0.0679 -0.0858 1.0046 0.278 Uiso 1 1 calc R
H4D3 H 0.1239 -0.0377 1.0180 0.278 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
O16 P1 O23 109.1(3) . .
O16 P1 O14 108.3(3) . .
O23 P1 O14 112.1(3) . .
O16 P1 O5 112.0(3) . .
O23 P1 O5 107.8(3) . .
O14 P1 O5 107.6(3) . .
O28 Mo1 O30 103.5(3) . .
O28 Mo1 O6 102.9(3) . .
O30 Mo1 O6 96.0(2) . .
O28 Mo1 O17 105.7(3) . .
O30 Mo1 O17 86.8(2) . .
O6 Mo1 O17 149.8(2) . .
O28 Mo1 O9 97.2(3) . .
O30 Mo1 O9 155.7(2) . .
O6 Mo1 O9 91.7(2) . .
O17 Mo1 O9 75.2(2) . .
O28 Mo1 O5 167.8(2) . .
O30 Mo1 O5 88.5(2) . .
O6 Mo1 O5 73.0(2) . .
O17 Mo1 O5 77.07(18) . .
O9 Mo1 O5 71.81(18) . .
O31 Mo2 O12 102.4(3) . .
O31 Mo2 O11 102.2(3) . .
O12 Mo2 O11 99.3(2) . .
O31 Mo2 O8 103.7(2) . .
O12 Mo2 O8 88.2(2) . .
O11 Mo2 O8 150.8(2) . .
O31 Mo2 O21 96.8(2) . .
O12 Mo2 O21 156.9(2) . .
O11 Mo2 O21 89.1(2) . .
O8 Mo2 O21 74.7(2) . .
O31 Mo2 O23 167.8(2) . .
O12 Mo2 O23 89.7(2) . .
O11 Mo2 O23 74.23(19) . .
O8 Mo2 O23 77.62(18) . .
O21 Mo2 O23 71.71(18) . .
O43 Mo3 O30 104.2(3) . .
O43 Mo3 O25 102.2(3) . .
O30 Mo3 O25 90.4(2) . .
O43 Mo3 O18 102.9(3) . .
O30 Mo3 O18 87.1(2) . .
O25 Mo3 O18 154.6(2) . .
O43 Mo3 O11 102.2(3) . .
O30 Mo3 O11 153.6(2) . .
O25 Mo3 O11 85.0(2) . .
O18 Mo3 O11 86.1(2) . .
O43 Mo3 O23 172.4(2) . .
O30 Mo3 O23 82.1(2) . .
O25 Mo3 O23 73.2(2) . .
O18 Mo3 O23 81.40(19) . .
O11 Mo3 O23 71.64(18) . .
O40 Mo4 O4 103.1(3) . .
O40 Mo4 O26 102.3(3) . .
O4 Mo4 O26 96.7(2) . .
O40 Mo4 O8 106.9(3) . .
O4 Mo4 O8 86.4(2) . .
O26 Mo4 O8 149.1(2) . .
O40 Mo4 O13 98.0(3) . .
O4 Mo4 O13 155.1(2) . .
O26 Mo4 O13 91.7(2) . .
O8 Mo4 O13 74.7(2) . .
O40 Mo4 O14 167.7(2) . .
O4 Mo4 O14 88.8(2) . .
O26 Mo4 O14 72.7(2) . .
O8 Mo4 O14 76.56(19) . .
O13 Mo4 O14 71.30(18) . .
O38 Mo5 O1 103.9(3) . .
O38 Mo5 O25 102.0(3) . .
O1 Mo5 O25 96.6(2) . .
O38 Mo5 O24 103.4(3) . .
O1 Mo5 O24 87.5(2) . .
O25 Mo5 O24 152.4(2) . .
O38 Mo5 O21 98.7(3) . .
O1 Mo5 O21 153.5(2) . .
O25 Mo5 O21 92.1(2) . .
O24 Mo5 O21 73.7(2) . .
O38 Mo5 O23 169.6(2) . .
O1 Mo5 O23 86.3(2) . .
O25 Mo5 O23 74.7(2) . .
O24 Mo5 O23 78.42(19) . .
O21 Mo5 O23 71.87(18) . .
O38 Mo5 Mo13 95.7(2) . .
O1 Mo5 Mo13 125.33(17) . .
O25 Mo5 Mo13 128.60(17) . .
O24 Mo5 Mo13 38.02(15) . .
O21 Mo5 Mo13 37.26(14) . .
O23 Mo5 Mo13 79.43(11) . .
O32 Mo6 O18 102.9(3) . .
O32 Mo6 O35 101.9(3) . .
O18 Mo6 O35 99.1(2) . .
O32 Mo6 O17 104.2(2) . .
O18 Mo6 O17 87.7(2) . .
O35 Mo6 O17 150.7(2) . .
O32 Mo6 O15 96.6(2) . .
O18 Mo6 O15 156.2(2) . .
O35 Mo6 O15 89.9(2) . .
O17 Mo6 O15 74.3(2) . .
O32 Mo6 O16 167.5(2) . .
O18 Mo6 O16 89.6(2) . .
O35 Mo6 O16 74.6(2) . .
O17 Mo6 O16 77.03(18) . .
O15 Mo6 O16 71.54(17) . .
O29 Mo7 O27 101.7(3) . .
O29 Mo7 O20 103.5(3) . .
O27 Mo7 O20 97.2(2) . .
O29 Mo7 O24 103.5(3) . .
O27 Mo7 O24 152.6(2) . .
O20 Mo7 O24 87.4(2) . .
O29 Mo7 O13 97.1(2) . .
O27 Mo7 O13 94.0(2) . .
O20 Mo7 O13 153.9(2) . .
O24 Mo7 O13 72.3(2) . .
O29 Mo7 O14 168.3(2) . .
O27 Mo7 O14 74.3(2) . .
O20 Mo7 O14 88.0(2) . .
O24 Mo7 O14 78.86(19) . .
O13 Mo7 O14 72.51(18) . .
O34 Mo8 O22 101.0(3) . .
O34 Mo8 O3 104.1(3) . .
O22 Mo8 O3 97.1(2) . .
O34 Mo8 O7 103.4(3) . .
O22 Mo8 O7 153.5(2) . .
O3 Mo8 O7 87.0(2) . .
O34 Mo8 O9 97.1(2) . .
O22 Mo8 O9 94.2(2) . .
O3 Mo8 O9 153.5(2) . .
O7 Mo8 O9 72.7(2) . .
O34 Mo8 O5 168.0(2) . .
O22 Mo8 O5 74.6(2) . .
O3 Mo8 O5 87.6(2) . .
O7 Mo8 O5 79.47(19) . .
O9 Mo8 O5 72.41(18) . .
O37 Mo9 O4 103.4(3) . .
O37 Mo9 O19 102.3(3) . .
O4 Mo9 O19 90.5(2) . .
O37 Mo9 O12 104.3(3) . .
O4 Mo9 O12 86.9(2) . .
O19 Mo9 O12 153.1(2) . .
O37 Mo9 O35 103.4(3) . .
O4 Mo9 O35 153.2(2) . .
O19 Mo9 O35 84.4(2) . .
O12 Mo9 O35 85.9(2) . .
O41 Mo10 O6 102.4(3) . .
O41 Mo10 O1 104.3(3) . .
O6 Mo10 O1 90.5(2) . .
O41 Mo10 O20 104.2(3) . .
O6 Mo10 O20 153.2(2) . .
O1 Mo10 O20 85.3(2) . .
O41 Mo10 O22 101.4(3) . .
O6 Mo10 O22 84.2(2) . .
O1 Mo10 O22 154.3(2) . .
O20 Mo10 O22 88.2(2) . .
O41 Mo10 O5 170.3(2) . .
O6 Mo10 O5 71.14(19) . .
O1 Mo10 O5 83.29(19) . .
O20 Mo10 O5 82.13(19) . .
O22 Mo10 O5 71.14(19) . .
O36 Mo11 O26 102.1(3) . .
O36 Mo11 O2 103.2(3) . .
O26 Mo11 O2 90.8(2) . .
O36 Mo11 O3 104.0(3) . .
O26 Mo11 O3 153.8(2) . .
O2 Mo11 O3 85.5(2) . .
O36 Mo11 O27 102.6(3) . .
O26 Mo11 O27 83.6(2) . .
O2 Mo11 O27 154.1(2) . .
O3 Mo11 O27 88.5(2) . .
O36 Mo11 O14 170.8(2) . .
O26 Mo11 O14 71.19(19) . .
O2 Mo11 O14 83.5(2) . .
O3 Mo11 O14 82.60(19) . .
O27 Mo11 O14 70.80(19) . .
O10 Mo12 O2 104.3(3) . .
O10 Mo12 O19 102.0(3) . .
O2 Mo12 O19 96.5(2) . .
O10 Mo12 O7 103.0(3) . .
O2 Mo12 O7 87.2(2) . .
O19 Mo12 O7 153.0(2) . .
O10 Mo12 O15 98.5(3) . .
O2 Mo12 O15 153.1(2) . .
O19 Mo12 O15 92.4(2) . .
O7 Mo12 O15 73.8(2) . .
O10 Mo12 O16 169.4(2) . .
O2 Mo12 O16 86.1(2) . .
O19 Mo12 O16 74.7(2) . .
O7 Mo12 O16 78.84(19) . .
O15 Mo12 O16 71.85(18) . .
O10 Mo12 Mo14 95.6(2) . .
O2 Mo12 Mo14 124.87(17) . .
O19 Mo12 Mo14 128.96(18) . .
O7 Mo12 Mo14 37.94(14) . .
O15 Mo12 Mo14 37.28(14) . .
O16 Mo12 Mo14 79.38(12) . .
O39 Mo13 O33 96.2(3) . 4_666
O39 Mo13 O21 106.5(3) . .
O33 Mo13 O21 100.9(2) 4_666 .
O39 Mo13 O13 110.1(3) . .
O33 Mo13 O13 103.3(2) 4_666 .
O21 Mo13 O13 133.1(2) . .
O39 Mo13 O24 93.8(3) . .
O33 Mo13 O24 170.0(2) 4_666 .
O21 Mo13 O24 75.5(2) . .
O13 Mo13 O24 73.8(2) . .
O39 Mo13 O8 173.6(3) . .
O33 Mo13 O8 77.5(2) 4_666 .
O21 Mo13 O8 73.9(2) . .
O13 Mo13 O8 72.9(2) . .
O24 Mo13 O8 92.5(2) . .
O39 Mo13 Mo5 94.2(2) . .
O33 Mo13 Mo5 141.14(17) 4_666 .
O21 Mo13 Mo5 40.34(15) . .
O13 Mo13 Mo5 108.02(15) . .
O24 Mo13 Mo5 36.71(15) . .
O8 Mo13 Mo5 90.12(14) . .
O42 Mo14 O33 95.7(3) . .
O42 Mo14 O15 110.2(3) . .
O33 Mo14 O15 99.2(2) . .
O42 Mo14 O9 107.7(3) . .
O33 Mo14 O9 104.3(2) . .
O15 Mo14 O9 132.6(2) . .
O42 Mo14 O7 94.2(3) . .
O33 Mo14 O7 169.9(2) . .
O15 Mo14 O7 75.5(2) . .
O9 Mo14 O7 74.4(2) . .
O42 Mo14 O17 172.5(3) . .
O33 Mo14 O17 77.0(2) . .
O15 Mo14 O17 73.0(2) . .
O9 Mo14 O17 73.0(2) . .
O7 Mo14 O17 93.1(2) . .
O42 Mo14 Mo12 97.2(2) . .
O33 Mo14 Mo12 138.92(17) . .
O15 Mo14 Mo12 39.82(14) . .
O9 Mo14 Mo12 108.55(15) . .
O7 Mo14 Mo12 37.10(15) . .
O17 Mo14 Mo12 89.53(13) . .
N1 Ru1 N6 172.7(3) . .
N1 Ru1 N3 95.0(3) . .
N6 Ru1 N3 91.0(3) . .
N1 Ru1 N2 79.1(3) . .
N6 Ru1 N2 95.4(3) . .
N3 Ru1 N2 172.2(3) . .
N1 Ru1 N4 85.9(3) . .
N6 Ru1 N4 99.5(3) . .
N3 Ru1 N4 79.2(3) . .
N2 Ru1 N4 95.2(3) . .
N1 Ru1 N5 96.2(3) . .
N6 Ru1 N5 78.4(3) . .
N3 Ru1 N5 100.1(3) . .
N2 Ru1 N5 85.6(3) . .
N4 Ru1 N5 177.8(3) . .
Mo5 O1 Mo10 153.4(3) . .
Mo12 O2 Mo11 153.4(3) . .
Mo8 O3 Mo11 152.4(3) . .
Mo4 O4 Mo9 152.0(3) . .
P1 O5 Mo8 125.4(3) . .
P1 O5 Mo1 123.2(3) . .
Mo8 O5 Mo1 94.74(16) . .
P1 O5 Mo10 128.1(3) . .
Mo8 O5 Mo10 87.21(15) . .
Mo1 O5 Mo10 86.83(16) . .
Mo1 O6 Mo10 128.7(3) . .
Mo12 O7 Mo8 146.4(3) . .
Mo12 O7 Mo14 105.0(2) . .
Mo8 O7 Mo14 106.7(2) . .
Mo4 O8 Mo2 150.2(3) . .
Mo4 O8 Mo13 104.7(2) . .
Mo2 O8 Mo13 104.7(2) . .
Mo14 O9 Mo8 104.0(2) . .
Mo14 O9 Mo1 104.3(2) . .
Mo8 O9 Mo1 116.5(2) . .
Mo2 O11 Mo3 126.7(3) . .
Mo2 O12 Mo9 150.1(3) . .
Mo13 O13 Mo7 104.7(2) . .
Mo13 O13 Mo4 104.1(2) . .
Mo7 O13 Mo4 116.6(2) . .
P1 O14 Mo7 125.5(3) . .
P1 O14 Mo4 123.4(3) . .
Mo7 O14 Mo4 94.86(16) . .
P1 O14 Mo11 127.6(3) . .
Mo7 O14 Mo11 87.43(15) . .
Mo4 O14 Mo11 86.69(16) . .
Mo14 O15 Mo12 102.9(2) . .
Mo14 O15 Mo6 104.7(2) . .
Mo12 O15 Mo6 117.4(2) . .
P1 O16 Mo6 122.8(3) . .
P1 O16 Mo12 125.7(3) . .
Mo6 O16 Mo12 95.00(17) . .
Mo1 O17 Mo6 150.3(3) . .
Mo1 O17 Mo14 104.2(2) . .
Mo6 O17 Mo14 105.0(2) . .
Mo6 O18 Mo3 149.7(3) . .
Mo12 O19 Mo9 127.5(3) . .
Mo7 O20 Mo10 152.4(3) . .
Mo13 O21 Mo5 102.4(2) . .
Mo13 O21 Mo2 103.8(3) . .
Mo5 O21 Mo2 117.3(2) . .
Mo8 O22 Mo10 127.0(3) . .
P1 O23 Mo2 121.7(3) . .
P1 O23 Mo5 125.0(3) . .
Mo2 O23 Mo5 95.56(16) . .
P1 O23 Mo3 130.3(3) . .
Mo2 O23 Mo3 87.10(15) . .
Mo5 O23 Mo3 85.87(16) . .
Mo5 O24 Mo7 146.4(3) . .
Mo5 O24 Mo13 105.3(2) . .
Mo7 O24 Mo13 107.0(2) . .
Mo5 O25 Mo3 126.1(3) . .
Mo4 O26 Mo11 128.9(3) . .
Mo7 O27 Mo11 127.4(3) . .
Mo1 O30 Mo3 152.0(3) . .
Mo13 O33 Mo14 177.6(4) 4_565 .
Mo6 O35 Mo9 127.7(3) . .
C1 N1 C5 118.1(8) . .
C1 N1 Ru1 126.4(6) . .
C5 N1 Ru1 115.5(6) . .
C10 N2 C6 118.0(8) . .
C10 N2 Ru1 126.4(6) . .
C6 N2 Ru1 115.6(6) . .
N1 C1 C2 122.1(9) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 120.1(10) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 117.7(10) . .
C2 C3 H3 121.2 . .
C4 C3 H3 121.2 . .
C5 C4 C3 121.1(11) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
N1 C5 C4 120.9(9) . .
N1 C5 C6 115.3(8) . .
C4 C5 C6 123.7(9) . .
N2 C6 C7 122.2(9) . .
N2 C6 C5 114.3(8) . .
C7 C6 C5 123.5(9) . .
C8 C7 C6 117.3(10) . .
C8 C7 H7 121.4 . .
C6 C7 H7 121.4 . .
C9 C8 C7 120.5(10) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 118.9(10) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N2 C10 C9 123.1(10) . .
N2 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
C11 N3 C15 118.6(8) . .
C11 N3 Ru1 125.8(6) . .
C15 N3 Ru1 115.5(6) . .
C20 N4 C16 118.1(7) . .
C20 N4 Ru1 126.6(6) . .
C16 N4 Ru1 114.7(5) . .
N3 C11 C12 122.4(10) . .
N3 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C13 C12 C11 120.2(10) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 117.0(11) . .
C12 C13 H13 121.5 . .
C14 C13 H13 121.5 . .
C15 C14 C13 121.0(11) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C14 C15 N3 120.6(9) . .
C14 C15 C16 124.4(9) . .
N3 C15 C16 115.0(8) . .
N4 C16 C17 120.1(8) . .
N4 C16 C15 115.0(7) . .
C17 C16 C15 124.9(8) . .
C18 C17 C16 121.3(9) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 117.6(9) . .
C17 C18 H18 121.2 . .
C19 C18 H18 121.2 . .
C20 C19 C18 120.4(9) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
N4 C20 C19 122.4(9) . .
N4 C20 H20 118.8 . .
C19 C20 H20 118.8 . .
C21 N5 C25 118.8(7) . .
C21 N5 Ru1 125.6(6) . .
C25 N5 Ru1 115.2(5) . .
C30 N6 C26 117.7(8) . .
C30 N6 Ru1 126.0(6) . .
C26 N6 Ru1 116.3(6) . .
N5 C21 C22 121.9(9) . .
N5 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C23 C22 C21 119.3(9) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C24 C23 C22 118.1(10) . .
C24 C23 H23 121.0 . .
C22 C23 H23 121.0 . .
C25 C24 C23 122.7(10) . .
C25 C24 H24 118.7 . .
C23 C24 H24 118.7 . .
C24 C25 N5 119.1(8) . .
C24 C25 C26 126.7(9) . .
N5 C25 C26 114.1(8) . .
N6 C26 C27 120.8(10) . .
N6 C26 C25 115.6(8) . .
C27 C26 C25 123.5(10) . .
C26 C27 C28 121.9(11) . .
C26 C27 H27 119.0 . .
C28 C27 H27 119.0 . .
C27 C28 C29 117.8(10) . .
C27 C28 H28 121.1 . .
C29 C28 H28 121.1 . .
C28 C29 C30 118.6(10) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
N6 C30 C29 123.1(9) . .
N6 C30 H30 118.5 . .
C29 C30 H30 118.5 . .
C1D N7 C1B 111.1(10) . .
C1D N7 C1A 111.8(9) . .
C1B N7 C1A 104.7(11) . .
C1D N7 C1C 106.4(8) . .
C1B N7 C1C 110.9(10) . .
C1A N7 C1C 112.0(9) . .
N7 C1A C2A 116.5(9) . .
N7 C1A H1A1 108.2 . .
C2A C1A H1A1 108.2 . .
N7 C1A H1A2 108.2 . .
C2A C1A H1A2 108.2 . .
H1A1 C1A H1A2 107.3 . .
C3A C2A C1A 109.3(12) . .
C3A C2A H2A1 109.8 . .
C1A C2A H2A1 109.8 . .
C3A C2A H2A2 109.8 . .
C1A C2A H2A2 109.8 . .
H2A1 C2A H2A2 108.3 . .
C4A C3A C2A 111.6(14) . .
C4A C3A H3A1 109.3 . .
C2A C3A H3A1 109.3 . .
C4A C3A H3A2 109.3 . .
C2A C3A H3A2 109.3 . .
H3A1 C3A H3A2 108.0 . .
C3A C4A H4A1 109.5 . .
C3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
N7 C1B C2B 116.1(13) . .
N7 C1B H1B1 108.3 . .
C2B C1B H1B1 108.3 . .
N7 C1B H1B2 108.3 . .
C2B C1B H1B2 108.3 . .
H1B1 C1B H1B2 107.4 . .
C1B C2B C3B 100.5(17) . .
C1B C2B H2B1 111.7 . .
C3B C2B H2B1 111.7 . .
C1B C2B H2B2 111.7 . .
C3B C2B H2B2 111.7 . .
H2B1 C2B H2B2 109.4 . .
C4B C3B C2B 109(2) . .
C4B C3B H3B1 109.8 . .
C2B C3B H3B1 109.8 . .
C4B C3B H3B2 109.8 . .
C2B C3B H3B2 109.8 . .
H3B1 C3B H3B2 108.2 . .
C3B C4B H4B1 109.5 . .
C3B C4B H4B2 109.5 . .
H4B1 C4B H4B2 109.5 . .
C3B C4B H4B3 109.5 . .
H4B1 C4B H4B3 109.5 . .
H4B2 C4B H4B3 109.5 . .
C2C C1C N7 115.5(9) . .
C2C C1C H1C1 108.4 . .
N7 C1C H1C1 108.4 . .
C2C C1C H1C2 108.4 . .
N7 C1C H1C2 108.4 . .
H1C1 C1C H1C2 107.5 . .
C1C C2C C3C 110.6(10) . .
C1C C2C H2C1 109.5 . .
C3C C2C H2C1 109.5 . .
C1C C2C H2C2 109.5 . .
C3C C2C H2C2 109.5 . .
H2C1 C2C H2C2 108.1 . .
C4C C3C C2C 115.9(16) . .
C4C C3C H3C1 108.3 . .
C2C C3C H3C1 108.3 . .
C4C C3C H3C2 108.3 . .
C2C C3C H3C2 108.3 . .
H3C1 C3C H3C2 107.4 . .
C3C C4C H4C1 109.5 . .
C3C C4C H4C2 109.5 . .
H4C1 C4C H4C2 109.5 . .
C3C C4C H4C3 109.5 . .
H4C1 C4C H4C3 109.5 . .
H4C2 C4C H4C3 109.5 . .
N7 C1D C2D 115.7(10) . .
N7 C1D H1D1 108.4 . .
C2D C1D H1D1 108.4 . .
N7 C1D H1D2 108.4 . .
C2D C1D H1D2 108.4 . .
H1D1 C1D H1D2 107.4 . .
C3D C2D C1D 111.1(12) . .
C4D C3D C2D 111.6(16) . .
C4D C3D H3D1 109.3 . .
C2D C3D H3D1 109.3 . .
C4D C3D H3D2 109.3 . .
C2D C3D H3D2 109.3 . .
H3D1 C3D H3D2 108.0 . .
C3D C4D H4D1 109.5 . .
C3D C4D H4D2 109.5 . .
H4D1 C4D H4D2 109.5 . .
C3D C4D H4D3 109.5 . .
H4D1 C4D H4D3 109.5 . .
H4D2 C4D H4D3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O16 1.531(5) .
P1 O23 1.546(5) .
P1 O14 1.546(5) .
P1 O5 1.546(5) .
Mo1 O28 1.678(6) .
Mo1 O30 1.841(5) .
Mo1 O6 1.864(5) .
Mo1 O17 1.958(5) .
Mo1 O9 2.126(5) .
Mo1 O5 2.466(5) .
Mo2 O31 1.676(5) .
Mo2 O12 1.823(5) .
Mo2 O11 1.840(5) .
Mo2 O8 1.960(5) .
Mo2 O21 2.163(5) .
Mo2 O23 2.468(5) .
Mo3 O43 1.678(6) .
Mo3 O30 1.924(5) .
Mo3 O25 1.946(6) .
Mo3 O18 1.972(5) .
Mo3 O11 1.981(5) .
Mo3 O23 2.488(5) .
Mo4 O40 1.677(6) .
Mo4 O4 1.849(5) .
Mo4 O26 1.849(5) .
Mo4 O8 1.953(5) .
Mo4 O13 2.135(6) .
Mo4 O14 2.480(5) .
Mo5 O38 1.671(6) .
Mo5 O1 1.844(5) .
Mo5 O25 1.853(5) .
Mo5 O24 1.992(5) .
Mo5 O21 2.131(5) .
Mo5 O23 2.485(5) .
Mo5 Mo13 3.2153(10) .
Mo6 O32 1.676(5) .
Mo6 O18 1.831(5) .
Mo6 O35 1.832(5) .
Mo6 O17 1.960(5) .
Mo6 O15 2.153(5) .
Mo6 O16 2.463(5) .
Mo7 O29 1.674(5) .
Mo7 O27 1.830(6) .
Mo7 O20 1.837(5) .
Mo7 O24 2.011(5) .
Mo7 O13 2.119(5) .
Mo7 O14 2.434(5) .
Mo8 O34 1.666(5) .
Mo8 O22 1.842(5) .
Mo8 O3 1.842(5) .
Mo8 O7 2.014(5) .
Mo8 O9 2.120(5) .
Mo8 O5 2.442(5) .
Mo9 O37 1.672(6) .
Mo9 O4 1.932(5) .
Mo9 O19 1.935(5) .
Mo9 O12 1.962(6) .
Mo9 O35 1.969(5) .
Mo10 O41 1.665(6) .
Mo10 O6 1.925(5) .
Mo10 O1 1.933(5) .
Mo10 O20 1.956(5) .
Mo10 O22 1.970(5) .
Mo10 O5 2.505(5) .
Mo11 O36 1.673(6) .
Mo11 O26 1.935(5) .
Mo11 O2 1.936(6) .
Mo11 O3 1.952(5) .
Mo11 O27 1.969(6) .
Mo11 O14 2.494(5) .
Mo12 O10 1.669(6) .
Mo12 O2 1.837(5) .
Mo12 O19 1.848(5) .
Mo12 O7 2.006(5) .
Mo12 O15 2.111(5) .
Mo12 O16 2.480(5) .
Mo12 Mo14 3.2133(10) .
Mo13 O39 1.662(6) .
Mo13 O33 1.906(6) 4_666
Mo13 O21 1.993(5) .
Mo13 O13 2.005(6) .
Mo13 O24 2.053(5) .
Mo13 O8 2.169(5) .
Mo14 O42 1.682(6) .
Mo14 O33 1.927(6) .
Mo14 O15 1.997(5) .
Mo14 O9 2.010(6) .
Mo14 O7 2.045(5) .
Mo14 O17 2.179(5) .
Ru1 N1 2.032(7) .
Ru1 N6 2.051(7) .
Ru1 N3 2.056(7) .
Ru1 N2 2.059(7) .
Ru1 N4 2.066(7) .
Ru1 N5 2.073(7) .
O33 Mo13 1.906(6) 4_565
N1 C1 1.352(11) .
N1 C5 1.364(10) .
N2 C10 1.335(11) .
N2 C6 1.354(11) .
C1 C2 1.384(13) .
C1 H1 0.9300 .
C2 C3 1.375(15) .
C2 H2 0.9300 .
C3 C4 1.380(15) .
C3 H3 0.9300 .
C4 C5 1.379(14) .
C4 H4 0.9300 .
C5 C6 1.465(13) .
C6 C7 1.398(13) .
C7 C8 1.385(15) .
C7 H7 0.9300 .
C8 C9 1.363(15) .
C8 H8 0.9300 .
C9 C10 1.368(13) .
C9 H9 0.9300 .
C10 H10 0.9300 .
N3 C11 1.344(11) .
N3 C15 1.368(11) .
N4 C20 1.343(10) .
N4 C16 1.376(10) .
C11 C12 1.377(14) .
C11 H11 0.9300 .
C12 C13 1.371(17) .
C12 H12 0.9300 .
C13 C14 1.412(15) .
C13 H13 0.9300 .
C14 C15 1.364(12) .
C14 H14 0.9300 .
C15 C16 1.466(12) .
C16 C17 1.379(12) .
C17 C18 1.366(12) .
C17 H17 0.9300 .
C18 C19 1.379(13) .
C18 H18 0.9300 .
C19 C20 1.359(13) .
C19 H19 0.9300 .
C20 H20 0.9300 .
N5 C21 1.345(10) .
N5 C25 1.374(11) .
N6 C30 1.345(11) .
N6 C26 1.347(11) .
C21 C22 1.381(12) .
C21 H21 0.9300 .
C22 C23 1.368(14) .
C22 H22 0.9300 .
C23 C24 1.358(13) .
C23 H23 0.9300 .
C24 C25 1.359(12) .
C24 H24 0.9300 .
C25 C26 1.462(12) .
C26 C27 1.360(12) .
C27 C28 1.365(15) .
C27 H27 0.9300 .
C28 C29 1.370(15) .
C28 H28 0.9300 .
C29 C30 1.381(13) .
C29 H29 0.9300 .
C30 H30 0.9300 .
N7 C1D 1.490(13) .
N7 C1B 1.501(15) .
N7 C1A 1.501(15) .
N7 C1C 1.516(12) .
C1A C2A 1.547(16) .
C1A H1A1 0.9700 .
C1A H1A2 0.9700 .
C2A C3A 1.532(18) .
C2A H2A1 0.9700 .
C2A H2A2 0.9700 .
C3A C4A 1.502(19) .
C3A H3A1 0.9700 .
C3A H3A2 0.9700 .
C4A H4A1 0.9600 .
C4A H4A2 0.9600 .
C4A H4A3 0.9600 .
C1B C2B 1.52(2) .
C1B H1B1 0.9700 .
C1B H1B2 0.9700 .
C2B C3B 1.566(17) .
C2B H2B1 0.9700 .
C2B H2B2 0.9700 .
C3B C4B 1.352(18) .
C3B H3B1 0.9700 .
C3B H3B2 0.9700 .
C4B H4B1 0.9600 .
C4B H4B2 0.9600 .
C4B H4B3 0.9600 .
C1C C2C 1.499(14) .
C1C H1C1 0.9700 .
C1C H1C2 0.9700 .
C2C C3C 1.548(17) .
C2C H2C1 0.9700 .
C2C H2C2 0.9700 .
C3C C4C 1.46(2) .
C3C H3C1 0.9700 .
C3C H3C2 0.9700 .
C4C H4C1 0.9600 .
C4C H4C2 0.9600 .
C4C H4C3 0.9600 .
C1D C2D 1.543(15) .
C1D H1D1 0.9700 .
C1D H1D2 0.9700 .
C2D C3D 1.52(2) .
C3D C4D 1.46(2) .
C3D H3D1 0.9700 .
C3D H3D2 0.9700 .
C4D H4D1 0.9600 .
C4D H4D2 0.9600 .
C4D H4D3 0.9600 .
