#------------------------------------------------------------------------------
#$Date: 2017-04-05 13:03:59 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/60/7056026.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_7056026
loop_
_publ_author_name
'Wang, Wei-wei'
'Lv, Jing-hua'
'Yu, Kai'
'Wang, Chun-mei'
'Zhang, He'
'Wu, Chu'
'Zhou, Bai-bin'
_publ_section_title
;
 The basket-type dimer layers based on tetra-electron reduced heteropoly
 blue directed by copper/nickel and strontium linkers
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              2687
_journal_paper_doi               10.1039/C6NJ03495K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C40 H107.5 Mo36 N24 Ni O161.5 P12 Sr5'
_chemical_formula_weight         7831.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-02-21 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.2228(4)
_cell_length_b                   14.1531(3)
_cell_length_c                   30.9026(5)
_cell_measurement_reflns_used    86799
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.45
_cell_volume                     10050.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            86799
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7435
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.760
_refine_diff_density_min         -2.702
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         23062
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0581P)²+97.4799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                15430
_reflns_number_total             23062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03495k2.cif
_cod_data_source_block           2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7056025--7056026.cif.
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C40 H107.50 Mo36 N24 Ni O161.50 P12 Sr5'
_cod_database_code               7056026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O75A O 0.5090(9) 0.5521(15) 0.2185(7) 0.076(4) Uani 0.50 1 d PU A 1
H75D H 0.5282 0.5042 0.2268 0.091 Uiso 0.50 1 d PRU A 1
H75C H 0.4755 0.5351 0.2298 0.091 Uiso 0.50 1 d PRU A 1
Mo1 Mo 0.46748(3) 0.24108(6) 0.00240(3) 0.02171(17) Uani 1 1 d . A .
Mo2 Mo 0.47737(3) 0.26677(6) 0.12473(3) 0.02333(18) Uani 1 1 d . A .
Mo3 Mo 0.26253(4) 0.08290(7) -0.11150(3) 0.0289(2) Uani 1 1 d . A .
Mo4 Mo 0.25961(4) 0.32892(7) -0.12485(3) 0.0302(2) Uani 1 1 d . A .
Mo5 Mo 0.24829(4) 0.02744(6) 0.11681(3) 0.02618(19) Uani 1 1 d . A .
Mo6 Mo 0.27811(4) 0.41473(7) 0.20439(3) 0.0309(2) Uani 1 1 d . A .
Mo7 Mo 0.27950(4) 0.16863(7) 0.21743(3) 0.0292(2) Uani 1 1 d . A .
Mo8 Mo 0.38670(4) 0.20935(7) -0.11102(3) 0.02777(19) Uani 1 1 d . A .
Mo9 Mo 0.24237(4) -0.00482(6) -0.00334(3) 0.02562(19) Uani 1 1 d . A .
Mo10 Mo 0.13394(4) 0.20260(7) -0.12376(3) 0.0345(2) Uani 1 1 d . A .
Mo11 Mo 0.09725(4) 0.34785(7) -0.03375(3) 0.0317(2) Uani 1 1 d . A .
Mo12 Mo 0.10298(4) 0.38038(7) 0.08673(3) 0.0336(2) Uani 1 1 d . A .
Mo13 Mo 0.10314(4) 0.14516(7) 0.09998(3) 0.0331(2) Uani 1 1 d . A .
Mo14 Mo 0.23901(4) 0.47028(6) -0.02885(3) 0.0282(2) Uani 1 1 d . A .
Mo15 Mo 0.40485(4) 0.29286(6) 0.22380(3) 0.02758(19) Uani 1 1 d . A .
Mo16 Mo 0.09727(4) 0.11046(7) -0.02094(3) 0.0310(2) Uani 1 1 d . A .
Mo17 Mo 0.15141(4) 0.28853(7) 0.19628(3) 0.0351(2) Uani 1 1 d . A .
Mo18 Mo 0.24527(4) 0.50062(6) 0.09122(3) 0.0298(2) Uani 1 1 d . A .
Sr1 Sr 0.33808(4) 0.25161(6) 0.05280(3) 0.02283(19) Uani 1 1 d . A .
Sr2 Sr 0.5000 0.06271(11) 0.2500 0.0389(4) Uani 1 2 d S . .
Ni1 Ni 0.5000 0.0000 0.0000 0.0248(4) Uani 1 2 d SU . .
Sr3 Sr 0.52374(5) 0.54646(9) 0.12473(4) 0.0404(3) Uani 0.95 1 d P . .
P1 P 0.23437(10) 0.26593(17) 0.11142(8) 0.0217(5) Uani 1 1 d . A .
P2 P 0.22734(10) 0.23001(17) -0.02471(8) 0.0216(5) Uani 1 1 d . A .
P3 P 0.38003(11) 0.43996(19) 0.13490(8) 0.0270(5) Uani 1 1 d . A .
P4 P 0.37170(10) 0.06483(18) -0.02416(8) 0.0231(5) Uani 1 1 d . . .
P5 P 0.36991(11) 0.39605(18) -0.04497(8) 0.0257(5) Uani 1 1 d . A .
P6 P 0.38185(10) 0.10574(18) 0.15358(8) 0.0226(5) Uani 1 1 d . A .
O1 O 0.4614(3) 0.2531(5) 0.0618(2) 0.0283(12) Uani 1 1 d U . .
O2 O 0.4391(3) 0.2226(5) -0.0625(2) 0.0281(12) Uani 1 1 d U . .
O5 O 0.4026(3) 0.1648(5) 0.1171(2) 0.0246(11) Uani 1 1 d U . .
O6 O 0.3993(3) 0.3618(5) 0.1065(2) 0.0293(12) Uani 1 1 d U . .
O4 O 0.3910(3) 0.1452(5) 0.0068(2) 0.0251(11) Uani 1 1 d U A .
O3 O 0.3946(3) 0.3374(5) -0.0046(2) 0.0274(12) Uani 1 1 d U . .
O7 O 0.2510(3) 0.0053(5) 0.0582(2) 0.0291(13) Uani 1 1 d U . .
O8 O 0.0932(3) 0.3627(5) 0.0262(2) 0.0342(13) Uani 1 1 d U . .
O9 O 0.2491(3) 0.4801(5) 0.1573(2) 0.0334(13) Uani 1 1 d U . .
O10 O 0.4292(3) 0.5021(5) 0.1541(2) 0.0370(14) Uani 1 1 d U A .
O11 O 0.3300(3) -0.0008(5) -0.0038(2) 0.0269(12) Uani 1 1 d U A .
O12 O 0.3359(3) 0.0342(5) 0.1323(2) 0.0284(13) Uani 1 1 d U . .
O13 O 0.1693(3) 0.2619(5) 0.0925(2) 0.0305(12) Uani 1 1 d U . .
O14 O 0.2288(3) 0.5824(5) -0.0467(2) 0.0395(17) Uani 1 1 d U . .
O15 O 0.5094(3) 0.1401(5) 0.0025(2) 0.0279(13) Uani 1 1 d U A .
O16 O 0.1691(3) 0.0648(5) 0.1070(2) 0.0341(13) Uani 1 1 d U . .
O17 O 0.4543(3) 0.2826(5) 0.1833(2) 0.0306(12) Uani 1 1 d U . .
O18 O 0.3192(3) 0.2974(5) 0.2324(2) 0.0325(12) Uani 1 1 d U . .
O19 O 0.2387(3) 0.2786(5) 0.1626(2) 0.0314(11) Uani 1 1 d U . .
O20 O 0.2259(3) 0.2158(5) -0.0757(2) 0.0287(11) Uani 1 1 d U . .
O21 O 0.2484(3) 0.4923(5) 0.0315(2) 0.0338(13) Uani 1 1 d U . .
O22 O 0.3521(3) 0.1771(5) 0.1830(2) 0.0289(12) Uani 1 1 d U . .
O23 O 0.3393(3) 0.1088(5) -0.0675(2) 0.0278(12) Uani 1 1 d U A .
O25 O 0.2643(3) 0.3477(5) 0.0926(2) 0.0282(12) Uani 1 1 d U . .
O24 O 0.2650(3) 0.1763(5) 0.1019(2) 0.0268(12) Uani 1 1 d U . .
O26 O 0.2586(3) 0.3209(5) -0.0101(2) 0.0267(11) Uani 1 1 d U . .
O27 O 0.2598(3) 0.1484(5) -0.0004(2) 0.0257(11) Uani 1 1 d U . .
O28 O 0.1611(3) 0.4313(5) -0.0306(2) 0.0324(12) Uani 1 1 d U . .
O29 O 0.4231(3) 0.0076(5) -0.0350(2) 0.0283(13) Uani 1 1 d U B .
O30 O 0.3362(3) 0.3237(5) -0.0790(2) 0.0295(12) Uani 1 1 d U . .
O31 O 0.3515(3) 0.3910(5) 0.1725(2) 0.0304(12) Uani 1 1 d U . .
O32 O 0.2993(3) 0.2019(5) -0.1340(2) 0.0324(12) Uani 1 1 d U . .
O33 O 0.1629(3) 0.2320(5) -0.0162(2) 0.0300(12) Uani 1 1 d U . .
O34 O 0.2129(3) 0.2063(5) 0.2355(2) 0.0358(14) Uani 1 1 d U . .
O35 O 0.3257(3) 0.4662(5) -0.0305(2) 0.0325(13) Uani 1 1 d U . .
O36 O 0.3332(3) 0.5000(5) 0.1069(2) 0.0364(13) Uani 1 1 d U . .
O38 O 0.2401(3) 0.0138(5) -0.0684(2) 0.0311(13) Uani 1 1 d U . .
O37 O 0.2522(3) 0.0810(5) 0.1791(2) 0.0344(13) Uani 1 1 d U . .
O39 O 0.1628(3) 0.0312(5) -0.0088(2) 0.0323(12) Uani 1 1 d U . .
O40 O 0.5229(3) 0.3621(5) 0.1268(2) 0.0351(14) Uani 1 1 d U A .
O41 O 0.0432(3) 0.0318(6) -0.0327(3) 0.0417(18) Uani 1 1 d U . .
O43 O 0.1127(3) 0.3054(5) -0.0951(2) 0.0366(13) Uani 1 1 d U . .
O42 O 0.1261(3) 0.3729(6) 0.1550(2) 0.0373(13) Uani 1 1 d U . .
O44 O 0.1130(3) 0.1189(6) -0.0852(2) 0.0368(14) Uani 1 1 d U . .
O45 O 0.1900(3) 0.2898(5) -0.1528(2) 0.0361(14) Uani 1 1 d U . .
O46 O 0.1918(3) 0.1081(6) -0.1427(2) 0.0359(14) Uani 1 1 d U . .
O47 O 0.3116(3) 0.1072(6) 0.2614(2) 0.0394(17) Uani 1 1 d U . .
O50 O 0.5154(3) 0.3277(5) -0.0039(2) 0.0329(15) Uani 1 1 d U . .
O48 O 0.4058(3) 0.2979(5) -0.1444(2) 0.0362(15) Uani 1 1 d U . .
O49 O 0.2901(3) 0.0037(6) -0.1436(2) 0.0404(17) Uani 1 1 d U . .
O51 O 0.4299(3) 0.0536(5) 0.1816(2) 0.0321(13) Uani 1 1 d U . .
O53 O 0.2414(3) -0.0837(5) 0.1339(2) 0.0400(17) Uani 1 1 d U . .
O52 O 0.2354(3) -0.1234(5) -0.0070(2) 0.0391(17) Uani 1 1 d U . .
O54 O 0.0553(3) 0.2286(5) -0.0343(2) 0.0350(13) Uani 1 1 d U . .
O55 O 0.1674(3) 0.4610(5) 0.0851(2) 0.0352(13) Uani 1 1 d U . .
O56 O 0.0500(3) 0.4606(6) 0.0908(3) 0.0455(19) Uani 1 1 d U . .
O57 O 0.4296(3) 0.2050(5) 0.2598(2) 0.0357(15) Uani 1 1 d U . .
O58 O 0.2354(3) 0.4160(5) -0.0907(2) 0.0330(13) Uani 1 1 d U . .
O59 O 0.4163(3) 0.4461(5) -0.0648(2) 0.0350(14) Uani 1 1 d U . .
O61 O 0.0938(3) 0.1273(5) 0.0393(2) 0.0360(14) Uani 1 1 d U . .
O60 O 0.1036(4) 0.2988(6) 0.2328(2) 0.048(2) Uani 1 1 d U . .
O62 O 0.0508(3) 0.0718(6) 0.1124(3) 0.0457(19) Uani 1 1 d U . .
O63 O 0.0820(3) 0.1931(6) -0.1680(2) 0.0470(19) Uani 1 1 d U . .
O64 O 0.4079(3) 0.1101(6) -0.1354(2) 0.0399(17) Uani 1 1 d U . .
O66 O 0.3071(4) 0.4967(6) 0.2405(2) 0.0436(18) Uani 1 1 d U . .
O65 O 0.4257(3) 0.3928(5) 0.2521(2) 0.0409(17) Uani 1 1 d U . .
O67 O 0.0627(3) 0.2637(6) 0.0955(2) 0.0376(14) Uani 1 1 d U . .
O68 O 0.1280(3) 0.1861(6) 0.1648(2) 0.0371(13) Uani 1 1 d U . .
O69 O 0.2116(3) 0.3851(5) 0.2255(2) 0.0366(14) Uani 1 1 d U . .
O70 O 0.5240(3) 0.1751(5) 0.1359(2) 0.0327(15) Uani 1 1 d U . .
O71 O 0.2852(3) 0.3920(6) -0.1645(2) 0.0387(17) Uani 1 1 d U . .
O72 O 0.0422(3) 0.4204(6) -0.0547(3) 0.0450(19) Uani 1 1 d U . .
N10 N 0.0986(4) 0.4796(7) 0.3148(3) 0.039(2) Uani 1 1 d . . .
C1 C 0.0544(6) 0.4145(10) 0.3024(5) 0.062(3) Uani 1 1 d U . .
H1 H 0.0487 0.3796 0.2766 0.074 Uiso 1 1 calc RU . .
C2 C 0.1416(6) 0.5104(11) 0.2874(4) 0.065(3) Uani 1 1 d DU . .
H2A H 0.1646 0.4562 0.2811 0.078 Uiso 1 1 calc RU . .
H2B H 0.1678 0.5553 0.3038 0.078 Uiso 1 1 calc RU . .
C3 C 0.0464(5) 0.4739(9) 0.3664(4) 0.045(2) Uani 1 1 d U . .
H3 H 0.0326 0.4870 0.3925 0.054 Uiso 1 1 calc RU . .
N11 N 0.0934(6) 0.5134(9) 0.3541(4) 0.070(3) Uani 1 1 d . . .
H11 H 0.1161 0.5534 0.3689 0.083 Uiso 1 1 calc RU . .
N12 N 0.0208(6) 0.4116(10) 0.3358(4) 0.074(4) Uani 1 1 d . . .
C4 C 0.1256(8) 0.8704(14) 0.0610(6) 0.083(3) Uani 1 1 d U . .
H4 H 0.1362 0.9234 0.0462 0.099 Uiso 1 1 calc RU . .
N8 N 0.0790(7) 0.8626(12) 0.0822(5) 0.091(4) Uani 1 1 d U . .
H8 H 0.0530 0.9048 0.0844 0.109 Uiso 1 1 calc RU . .
O74A O 0.4651(6) 0.0102(12) 0.0675(5) 0.042(3) Uani 0.60 1 d PU B 1
H74A H 0.4473 -0.0430 0.0738 0.064 Uiso 0.60 1 d PRU B 1
H74B H 0.4394 0.0570 0.0675 0.064 Uiso 0.60 1 d PRU B 1
O81 O 0.6130(5) 0.4966(7) 0.1751(3) 0.081(3) Uani 1 1 d U A .
H81A H 0.6104 0.4549 0.1945 0.097 Uiso 1 1 d RU . .
H81B H 0.6457 0.5211 0.1726 0.097 Uiso 1 1 d RU . .
N7 N 0.0818(5) 0.7713(10) 0.0998(4) 0.064(3) Uani 1 1 d U . .
N9 N 0.1533(7) 0.7896(13) 0.0651(6) 0.109(5) Uani 1 1 d U . .
H9 H 0.1845 0.7773 0.0542 0.131 Uiso 1 1 calc RU . .
C5 C 0.0418(8) 0.7301(15) 0.1272(6) 0.096(3) Uani 1 1 d DU . .
H5A H 0.0175 0.6832 0.1105 0.115 Uiso 1 1 calc RU . .
H5B H 0.0167 0.7791 0.1359 0.115 Uiso 1 1 calc RU . .
C6 C 0.2448(7) 0.7008(13) -0.1591(7) 0.097(3) Uani 1 1 d DU . .
H6A H 0.2362 0.6555 -0.1373 0.117 Uiso 1 1 calc RU . .
H6B H 0.2267 0.6783 -0.1875 0.117 Uiso 1 1 calc RU . .
C7 C 0.3076(7) 0.7048(15) -0.1586(6) 0.096(3) Uani 1 1 d DU . .
H7A H 0.3166 0.7497 -0.1804 0.115 Uiso 1 1 calc RU . .
H7B H 0.3216 0.6433 -0.1661 0.115 Uiso 1 1 calc RU . .
N4 N 0.3379(6) 0.7336(10) -0.1148(5) 0.076(3) Uani 1 1 d U . .
C8 C 0.3583(8) 0.8180(15) -0.1080(7) 0.092(3) Uani 1 1 d U . .
H8A H 0.3594 0.8640 -0.1294 0.111 Uiso 1 1 calc RU . .
C9 C 0.2189(7) 0.7918(13) -0.1502(7) 0.097(3) Uani 1 1 d DU . .
H9A H 0.2369 0.8392 -0.1667 0.117 Uiso 1 1 calc RU . .
H9B H 0.2309 0.8056 -0.1195 0.117 Uiso 1 1 calc RU . .
C10 C 0.0747(8) 0.6847(16) 0.1670(6) 0.102(3) Uani 1 1 d DU . .
H10A H 0.0902 0.6251 0.1583 0.123 Uiso 1 1 calc RU . .
H10B H 0.1076 0.7248 0.1776 0.123 Uiso 1 1 calc RU . .
N3 N 0.0327(5) 0.7411(9) -0.0157(4) 0.067(3) Uani 1 1 d U . .
H3A H 0.0035 0.7483 -0.0017 0.080 Uiso 1 1 calc RU . .
C11 C 0.0529(7) 0.8088(14) -0.0392(5) 0.077(3) Uani 1 1 d U . .
H11A H 0.0381 0.8696 -0.0434 0.092 Uiso 1 1 calc RU . .
C12 C 0.1276(8) 0.7315(15) 0.0876(7) 0.090(3) Uani 1 1 d U . .
H12 H 0.1398 0.6699 0.0943 0.108 Uiso 1 1 calc RU . .
N1 N 0.0975(6) 0.7742(11) -0.0554(5) 0.078(3) Uani 1 1 d U . .
C13 C 0.0637(7) 0.6583(14) -0.0161(6) 0.084(3) Uani 1 1 d U . .
H13 H 0.0584 0.6006 -0.0029 0.100 Uiso 1 1 calc RU . .
N2 N 0.1041(6) 0.6846(13) -0.0414(5) 0.097(3) Uani 1 1 d U . .
H2 H 0.1311 0.6477 -0.0478 0.116 Uiso 1 1 calc RU . .
C14 C 0.1303(8) 0.8246(15) -0.0834(5) 0.094(3) Uani 1 1 d DU . .
H14A H 0.1715 0.8185 -0.0730 0.113 Uiso 1 1 calc RU . .
H14B H 0.1202 0.8911 -0.0837 0.113 Uiso 1 1 calc RU . .
C15 C 0.1560(7) 0.8072(16) -0.1591(7) 0.106(3) Uani 1 1 d DU . .
H15A H 0.1505 0.8736 -0.1662 0.127 Uiso 1 1 calc RU . .
H15B H 0.1422 0.7724 -0.1857 0.127 Uiso 1 1 calc RU . .
N6 N 0.3753(7) 0.8274(12) -0.0706(6) 0.093(3) Uani 1 1 d U . .
H6 H 0.3903 0.8795 -0.0599 0.111 Uiso 1 1 calc RU . .
C16 C 0.3696(8) 0.7516(16) -0.0459(7) 0.093(4) Uani 1 1 d U . .
H16 H 0.3785 0.7464 -0.0157 0.112 Uiso 1 1 calc RU . .
N5 N 0.3463(8) 0.6793(13) -0.0766(6) 0.109(5) Uani 1 1 d . . .
C17 C 0.1168(8) 0.7850(16) -0.1284(5) 0.100(3) Uani 1 1 d DU . .
H17A H 0.1150 0.7168 -0.1260 0.120 Uiso 1 1 calc RU . .
H17B H 0.0783 0.8065 -0.1408 0.120 Uiso 1 1 calc RU . .
C19 C 0.1157(8) 0.5551(12) 0.2452(5) 0.089(3) Uani 1 1 d DU . .
H19A H 0.1477 0.5737 0.2301 0.106 Uiso 1 1 calc RU . .
H19B H 0.0944 0.5063 0.2276 0.106 Uiso 1 1 calc RU . .
C20 C 0.0775(8) 0.6357(13) 0.2451(6) 0.097(3) Uani 1 1 d DU . .
H20A H 0.1011 0.6890 0.2567 0.116 Uiso 1 1 calc RU . .
H20B H 0.0505 0.6224 0.2654 0.116 Uiso 1 1 calc RU . .
O76 O 0.4559(4) 0.5024(6) 0.0521(3) 0.0519(15) Uani 1 1 d U A .
H76A H 0.4451 0.4547 0.0656 0.062 Uiso 1 1 d RU . .
H76B H 0.4273 0.5404 0.0478 0.062 Uiso 1 1 d RU . .
O78 O 0.2371(4) 0.6174(5) 0.0952(3) 0.0449(18) Uani 1 1 d U . .
O79 O 0.4172(5) 0.0063(7) 0.2906(3) 0.074(3) Uani 1 1 d U . .
H79A H 0.3958 0.0463 0.3011 0.089 Uiso 1 1 d RU A .
H79B H 0.4113 -0.0525 0.2935 0.089 Uiso 1 1 d RU . .
O80 O 0.5000 -0.1174(11) 0.2500 0.093(4) Uani 1 2 d SU . .
H80A H 0.4687 -0.1474 0.2414 0.112 Uiso 0.50 1 d PRU A .
H80B H 0.5313 -0.1474 0.2586 0.112 Uiso 0.50 1 d PRU . .
O2W O 0.3597(5) 0.6453(9) 0.0425(4) 0.083(2) Uani 1 1 d U . .
H2WA H 0.3782 0.6811 0.0617 0.100 Uiso 1 1 d RU . .
H2WB H 0.3520 0.6041 0.0608 0.100 Uiso 1 1 d RU . .
C18 C 0.0425(9) 0.6668(16) 0.2029(6) 0.107(3) Uani 1 1 d DU . .
H18A H 0.0136 0.6186 0.1938 0.128 Uiso 1 1 calc RU . .
H18B H 0.0218 0.7240 0.2085 0.128 Uiso 1 1 calc RU . .
O77 O 0.4611(5) 0.6943(8) 0.1061(4) 0.091(3) Uani 1 1 d U A 2
H77A H 0.4783 0.7366 0.0901 0.137 Uiso 1 1 d RU A 2
H77B H 0.4541 0.7248 0.1306 0.137 Uiso 1 1 d RU A 2
O75B O 0.5121(14) 0.633(2) 0.2013(11) 0.082(5) Uani 0.35 1 d PU A 2
H75A H 0.5214 0.6911 0.1994 0.123 Uiso 0.35 1 d PRU A 2
H75B H 0.5345 0.6074 0.2222 0.123 Uiso 0.35 1 d PRU A 2
O74B O 0.4816(9) -0.0028(16) 0.0823(7) 0.034(2) Uani 0.40 1 d PU C 2
H74D H 0.5083 0.0270 0.0984 0.050 Uiso 0.40 1 d PRU C 2
H74C H 0.4819 -0.0604 0.0901 0.050 Uiso 0.40 1 d PRU C 2
O1W O 0.3763(10) 0.8588(16) 0.0637(7) 0.081(4) Uani 0.50 1 d PU . .
H1WA H 0.3955 0.9057 0.0754 0.121 Uiso 0.50 1 d PRU . .
H1WB H 0.3402 0.8713 0.0606 0.121 Uiso 0.50 1 d PRU . .
Ni2 Ni 0.5000 0.5000 0.0000 0.039(5) Uani 0.10 2 d SP . .
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'
Mo Mo -1.6832 0.6857 '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'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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
Sr3 O75A H75D 98.4 . .
Sr3 O75A H75C 125.5 . .
H75D O75A H75C 96.5 . .
Sr3 O75A H75B 89.0 . .
H75D O75A H75B 109.0 . .
H75C O75A H75B 133.6 . .
O50 Mo1 O15 102.7(3) . .
O50 Mo1 O1 101.1(3) . .
O15 Mo1 O1 101.3(3) . .
O50 Mo1 O2 96.0(3) . .
O15 Mo1 O2 89.9(3) . .
O1 Mo1 O2 156.9(3) . .
O50 Mo1 O3 92.9(3) . .
O15 Mo1 O3 162.7(3) . .
O1 Mo1 O3 82.6(3) . .
O2 Mo1 O3 81.1(3) . .
O50 Mo1 O4 169.6(3) . .
O15 Mo1 O4 87.1(3) . .
O1 Mo1 O4 79.9(3) . .
O2 Mo1 O4 80.6(2) . .
O3 Mo1 O4 76.9(2) . .
O50 Mo1 Sr1 129.0(2) . .
O15 Mo1 Sr1 122.8(2) . .
O1 Mo1 Sr1 51.8(2) . .
O2 Mo1 Sr1 105.15(19) . .
O3 Mo1 Sr1 47.34(17) . .
O4 Mo1 Sr1 44.08(16) . .
O70 Mo2 O40 102.9(3) . .
O70 Mo2 O1 98.7(3) . .
O40 Mo2 O1 98.2(3) . .
O70 Mo2 O17 98.7(3) . .
O40 Mo2 O17 97.2(3) . .
O1 Mo2 O17 153.5(3) . .
O70 Mo2 O5 89.5(3) . .
O40 Mo2 O5 167.5(3) . .
O1 Mo2 O5 78.3(3) . .
O17 Mo2 O5 82.0(3) . .
O70 Mo2 O6 166.5(3) . .
O40 Mo2 O6 90.5(3) . .
O1 Mo2 O6 77.2(3) . .
O17 Mo2 O6 81.2(3) . .
O5 Mo2 O6 77.1(2) . .
O70 Mo2 Sr1 124.2(2) . .
O40 Mo2 Sr1 123.8(2) . .
O1 Mo2 Sr1 50.2(2) . .
O17 Mo2 Sr1 103.4(2) . .
O5 Mo2 Sr1 45.19(16) . .
O6 Mo2 Sr1 43.68(17) . .
O49 Mo3 O38 104.5(4) . .
O49 Mo3 O46 102.1(3) . .
O38 Mo3 O46 99.4(3) . .
O49 Mo3 O32 97.8(3) . .
O38 Mo3 O32 151.6(3) . .
O46 Mo3 O32 92.7(3) . .
O49 Mo3 O23 97.9(3) . .
O38 Mo3 O23 85.7(3) . .
O46 Mo3 O23 157.3(3) . .
O32 Mo3 O23 73.8(3) . .
O49 Mo3 O20 169.8(3) . .
O38 Mo3 O20 85.7(3) . .
O46 Mo3 O20 74.7(3) . .
O32 Mo3 O20 72.8(3) . .
O23 Mo3 O20 83.7(2) . .
O71 Mo4 O58 103.9(4) . .
O71 Mo4 O45 101.5(3) . .
O58 Mo4 O45 99.2(3) . .
O71 Mo4 O32 98.7(3) . .
O58 Mo4 O32 151.5(3) . .
O45 Mo4 O32 93.1(3) . .
O71 Mo4 O30 98.9(3) . .
O58 Mo4 O30 86.3(3) . .
O45 Mo4 O30 156.9(3) . .
O32 Mo4 O30 73.2(3) . .
O71 Mo4 O20 170.2(3) . .
O58 Mo4 O20 85.8(3) . .
O45 Mo4 O20 75.4(3) . .
O32 Mo4 O20 72.5(2) . .
O30 Mo4 O20 82.7(2) . .
O53 Mo5 O7 99.7(3) . .
O53 Mo5 O16 100.2(3) . .
O7 Mo5 O16 93.4(3) . .
O53 Mo5 O12 96.3(3) . .
O7 Mo5 O12 93.6(3) . .
O16 Mo5 O12 160.7(3) . .
O53 Mo5 O37 92.5(3) . .
O7 Mo5 O37 167.3(3) . .
O16 Mo5 O37 87.6(3) . .
O12 Mo5 O37 81.6(3) . .
O53 Mo5 O24 172.9(3) . .
O7 Mo5 O24 85.7(3) . .
O16 Mo5 O24 84.0(3) . .
O12 Mo5 O24 78.6(2) . .
O37 Mo5 O24 81.9(3) . .
O66 Mo6 O9 104.6(4) . .
O66 Mo6 O69 101.6(4) . .
O9 Mo6 O69 100.1(3) . .
O66 Mo6 O18 99.3(3) . .
O9 Mo6 O18 150.5(3) . .
O69 Mo6 O18 91.7(3) . .
O66 Mo6 O31 98.4(3) . .
O9 Mo6 O31 86.4(3) . .
O69 Mo6 O31 156.6(3) . .
O18 Mo6 O31 73.1(3) . .
O66 Mo6 O19 170.5(3) . .
O9 Mo6 O19 84.7(3) . .
O69 Mo6 O19 74.5(3) . .
O18 Mo6 O19 72.4(3) . .
O31 Mo6 O19 83.9(2) . .
O47 Mo7 O37 104.6(4) . .
O47 Mo7 O34 101.6(3) . .
O37 Mo7 O34 100.1(3) . .
O47 Mo7 O18 98.2(3) . .
O37 Mo7 O18 151.0(3) . .
O34 Mo7 O18 92.6(3) . .
O47 Mo7 O22 98.1(3) . .
O37 Mo7 O22 86.4(3) . .
O34 Mo7 O22 156.9(3) . .
O18 Mo7 O22 72.6(3) . .
O47 Mo7 O19 170.3(3) . .
O37 Mo7 O19 85.1(3) . .
O34 Mo7 O19 76.0(3) . .
O18 Mo7 O19 72.7(3) . .
O22 Mo7 O19 82.6(2) . .
O64 Mo8 O48 102.7(4) . .
O64 Mo8 O2 104.6(3) . .
O48 Mo8 O2 102.8(3) . .
O64 Mo8 O32 98.0(3) . .
O48 Mo8 O32 99.1(3) . .
O2 Mo8 O32 143.9(3) . .
O64 Mo8 O30 165.6(3) . .
O48 Mo8 O30 86.4(3) . .
O2 Mo8 O30 83.9(3) . .
O32 Mo8 O30 69.2(3) . .
O64 Mo8 O23 86.7(3) . .
O48 Mo8 O23 166.1(3) . .
O2 Mo8 O23 84.4(3) . .
O32 Mo8 O23 69.1(2) . .
O30 Mo8 O23 82.5(2) . .
O52 Mo9 O7 97.9(3) . .
O52 Mo9 O39 100.2(3) . .
O7 Mo9 O39 91.7(3) . .
O52 Mo9 O38 94.3(3) . .
O7 Mo9 O38 167.3(3) . .
O39 Mo9 O38 89.5(3) . .
O52 Mo9 O11 96.6(3) . .
O7 Mo9 O11 92.6(3) . .
O39 Mo9 O11 161.9(3) . .
O38 Mo9 O11 82.6(3) . .
O52 Mo9 O27 174.6(3) . .
O7 Mo9 O27 83.8(3) . .
O39 Mo9 O27 84.8(3) . .
O38 Mo9 O27 83.8(3) . .
O11 Mo9 O27 78.2(2) . .
O63 Mo10 O44 104.7(4) . .
O63 Mo10 O43 104.3(4) . .
O44 Mo10 O43 95.0(3) . .
O63 Mo10 O46 97.9(3) . .
O44 Mo10 O46 90.6(3) . .
O43 Mo10 O46 154.8(3) . .
O63 Mo10 O45 96.6(4) . .
O44 Mo10 O45 156.9(3) . .
O43 Mo10 O45 88.0(3) . .
O46 Mo10 O45 77.7(3) . .
O63 Mo10 O20 164.1(3) . .
O44 Mo10 O20 86.8(3) . .
O43 Mo10 O20 85.2(3) . .
O46 Mo10 O20 70.6(2) . .
O45 Mo10 O20 70.6(2) . .
O72 Mo11 O8 99.6(3) . .
O72 Mo11 O28 100.7(4) . .
O8 Mo11 O28 91.7(3) . .
O72 Mo11 O54 100.0(4) . .
O8 Mo11 O54 90.5(3) . .
O28 Mo11 O54 158.6(3) . .
O72 Mo11 O43 92.7(3) . .
O8 Mo11 O43 167.2(3) . .
O28 Mo11 O43 89.4(3) . .
O54 Mo11 O43 83.9(3) . .
O72 Mo11 O33 168.8(4) . .
O8 Mo11 O33 88.4(3) . .
O28 Mo11 O33 86.7(3) . .
O54 Mo11 O33 72.0(3) . .
O43 Mo11 O33 78.9(3) . .
O56 Mo12 O8 100.4(3) . .
O56 Mo12 O55 100.6(4) . .
O8 Mo12 O55 92.1(3) . .
O56 Mo12 O67 101.0(4) . .
O8 Mo12 O67 92.0(3) . .
O55 Mo12 O67 156.9(3) . .
O56 Mo12 O42 92.4(3) . .
O8 Mo12 O42 166.9(3) . .
O55 Mo12 O42 88.2(3) . .
O67 Mo12 O42 82.8(3) . .
O56 Mo12 O13 169.6(3) . .
O8 Mo12 O13 87.8(3) . .
O55 Mo12 O13 85.3(3) . .
O67 Mo12 O13 72.2(3) . .
O42 Mo12 O13 79.1(3) . .
O62 Mo13 O61 99.3(4) . .
O62 Mo13 O16 101.7(4) . .
O61 Mo13 O16 90.5(3) . .
O62 Mo13 O67 101.1(4) . .
O61 Mo13 O67 93.5(3) . .
O16 Mo13 O67 155.9(3) . .
O62 Mo13 O68 93.5(3) . .
O61 Mo13 O68 167.2(3) . .
O16 Mo13 O68 87.2(3) . .
O67 Mo13 O68 83.7(3) . .
O62 Mo13 O13 169.8(3) . .
O61 Mo13 O13 88.8(3) . .
O16 Mo13 O13 84.4(3) . .
O67 Mo13 O13 72.0(3) . .
O68 Mo13 O13 78.5(3) . .
O14 Mo14 O21 99.2(3) . .
O14 Mo14 O28 100.2(3) . .
O21 Mo14 O28 92.8(3) . .
O14 Mo14 O35 96.4(3) . .
O21 Mo14 O35 93.3(3) . .
O28 Mo14 O35 161.1(3) . .
O14 Mo14 O58 93.5(3) . .
O21 Mo14 O58 167.0(3) . .
O28 Mo14 O58 87.4(3) . .
O35 Mo14 O58 82.7(3) . .
O14 Mo14 O26 174.3(3) . .
O21 Mo14 O26 84.8(3) . .
O28 Mo14 O26 83.6(3) . .
O35 Mo14 O26 79.2(3) . .
O58 Mo14 O26 82.3(3) . .
O65 Mo15 O57 103.1(4) . .
O65 Mo15 O17 105.0(3) . .
O57 Mo15 O17 101.7(3) . .
O65 Mo15 O18 96.7(3) . .
O57 Mo15 O18 100.3(3) . .
O17 Mo15 O18 144.4(3) . .
O65 Mo15 O22 164.3(3) . .
O57 Mo15 O22 86.6(3) . .
O17 Mo15 O22 84.6(3) . .
O18 Mo15 O22 69.2(3) . .
O65 Mo15 O31 86.5(3) . .
O57 Mo15 O31 166.5(3) . .
O17 Mo15 O31 84.7(3) . .
O18 Mo15 O31 68.7(3) . .
O22 Mo15 O31 82.1(2) . .
O65 Mo15 Sr2 118.1(3) . .
O57 Mo15 Sr2 31.0(2) . .
O17 Mo15 Sr2 71.7(2) . .
O18 Mo15 Sr2 121.6(2) . .
O22 Mo15 Sr2 76.33(17) . .
O31 Mo15 Sr2 149.17(16) . .
O41 Mo16 O39 101.9(3) . .
O41 Mo16 O61 99.2(4) . .
O39 Mo16 O61 91.6(3) . .
O41 Mo16 O54 100.8(3) . .
O39 Mo16 O54 156.5(3) . .
O61 Mo16 O54 90.5(3) . .
O41 Mo16 O44 93.5(3) . .
O39 Mo16 O44 88.6(3) . .
O61 Mo16 O44 167.0(3) . .
O54 Mo16 O44 84.2(3) . .
O41 Mo16 O33 169.4(3) . .
O39 Mo16 O33 85.6(3) . .
O61 Mo16 O33 88.0(3) . .
O54 Mo16 O33 71.1(3) . .
O44 Mo16 O33 79.0(3) . .
O60 Mo17 O42 103.8(4) . .
O60 Mo17 O68 104.7(4) . .
O42 Mo17 O68 96.4(3) . .
O60 Mo17 O69 96.8(4) . .
O42 Mo17 O69 90.1(3) . .
O68 Mo17 O69 155.3(3) . .
O60 Mo17 O34 96.9(3) . .
O42 Mo17 O34 156.2(3) . .
O68 Mo17 O34 89.6(3) . .
O69 Mo17 O34 75.7(3) . .
O60 Mo17 O19 164.0(3) . .
O42 Mo17 O19 86.6(3) . .
O68 Mo17 O19 85.8(3) . .
O69 Mo17 O19 70.7(3) . .
O34 Mo17 O19 70.8(2) . .
O78 Mo18 O21 99.0(4) . .
O78 Mo18 O55 100.6(4) . .
O21 Mo18 O55 93.2(3) . .
O78 Mo18 O36 96.2(4) . .
O21 Mo18 O36 93.1(3) . .
O55 Mo18 O36 160.8(3) . .
O78 Mo18 O9 93.2(3) . .
O21 Mo18 O9 167.4(3) . .
O55 Mo18 O9 87.7(3) . .
O36 Mo18 O9 82.2(3) . .
O78 Mo18 O25 173.3(3) . .
O21 Mo18 O25 85.5(3) . .
O55 Mo18 O25 84.1(3) . .
O36 Mo18 O25 78.4(3) . .
O9 Mo18 O25 82.1(3) . .
O4 Sr1 O6 117.5(2) . .
O4 Sr1 O5 82.8(2) . .
O6 Sr1 O5 65.8(2) . .
O4 Sr1 O25 168.8(2) . .
O6 Sr1 O25 73.7(2) . .
O5 Sr1 O25 103.2(2) . .
O4 Sr1 O3 64.2(2) . .
O6 Sr1 O3 82.6(2) . .
O5 Sr1 O3 116.0(2) . .
O25 Sr1 O3 119.7(2) . .
O4 Sr1 O24 119.2(2) . .
O6 Sr1 O24 102.4(2) . .
O5 Sr1 O24 73.81(19) . .
O25 Sr1 O24 55.0(2) . .
O3 Sr1 O24 170.1(2) . .
O4 Sr1 O26 98.7(2) . .
O6 Sr1 O26 120.7(2) . .
O5 Sr1 O26 170.6(2) . .
O25 Sr1 O26 73.8(2) . .
O3 Sr1 O26 72.6(2) . .
O24 Sr1 O26 97.56(19) . .
O4 Sr1 O27 70.9(2) . .
O6 Sr1 O27 171.6(2) . .
O5 Sr1 O27 118.0(2) . .
O25 Sr1 O27 97.9(2) . .
O3 Sr1 O27 101.3(2) . .
O24 Sr1 O27 72.6(2) . .
O26 Sr1 O27 54.6(2) . .
O4 Sr1 O1 59.33(19) . .
O6 Sr1 O1 58.2(2) . .
O5 Sr1 O1 58.01(19) . .
O25 Sr1 O1 131.9(2) . .
O3 Sr1 O1 58.05(19) . .
O24 Sr1 O1 131.80(19) . .
O26 Sr1 O1 130.61(19) . .
O27 Sr1 O1 130.21(19) . .
O4 Sr1 P1 145.37(16) . .
O6 Sr1 P1 89.27(15) . .
O5 Sr1 P1 89.73(14) . .
O25 Sr1 P1 27.57(15) . .
O3 Sr1 P1 146.15(15) . .
O24 Sr1 P1 27.55(15) . .
O26 Sr1 P1 83.79(14) . .
O27 Sr1 P1 83.32(14) . .
O1 Sr1 P1 140.41(14) . .
O4 Sr1 P2 85.79(15) . .
O6 Sr1 P2 147.03(16) . .
O5 Sr1 P2 144.79(15) . .
O25 Sr1 P2 83.92(15) . .
O3 Sr1 P2 88.04(15) . .
O24 Sr1 P2 83.15(14) . .
O26 Sr1 P2 27.26(15) . .
O27 Sr1 P2 27.42(14) . .
O1 Sr1 P2 138.51(14) . .
P1 Sr1 P2 81.08(6) . .
O4 Sr1 Mo1 38.63(15) . .
O6 Sr1 Mo1 83.39(15) . .
O5 Sr1 Mo1 83.47(14) . .
O25 Sr1 Mo1 150.42(15) . .
O3 Sr1 Mo1 36.86(14) . .
O24 Sr1 Mo1 151.25(14) . .
O26 Sr1 Mo1 103.54(14) . .
O27 Sr1 Mo1 104.27(14) . .
O1 Sr1 Mo1 31.17(13) . .
P1 Sr1 Mo1 171.56(5) . .
P2 Sr1 Mo1 107.36(5) . .
O51 Sr2 O51 174.0(3) . 2_655
O51 Sr2 O80 87.01(17) . .
O51 Sr2 O80 87.01(17) 2_655 .
O51 Sr2 O79 87.4(3) . .
O51 Sr2 O79 90.8(3) 2_655 .
O80 Sr2 O79 71.9(2) . .
O51 Sr2 O79 90.8(3) . 2_655
O51 Sr2 O79 87.4(3) 2_655 2_655
O80 Sr2 O79 71.9(2) . 2_655
O79 Sr2 O79 143.8(5) . 2_655
O51 Sr2 O57 78.2(2) . .
O51 Sr2 O57 106.5(2) 2_655 .
O80 Sr2 O57 139.74(16) . .
O79 Sr2 O57 70.2(3) . .
O79 Sr2 O57 144.4(3) 2_655 .
O51 Sr2 O57 106.5(2) . 2_655
O51 Sr2 O57 78.2(2) 2_655 2_655
O80 Sr2 O57 139.74(16) . 2_655
O79 Sr2 O57 144.4(3) . 2_655
O79 Sr2 O57 70.2(3) 2_655 2_655
O57 Sr2 O57 80.5(3) . 2_655
O51 Sr2 Mo15 119.76(17) . 2_655
O51 Sr2 Mo15 65.76(16) 2_655 2_655
O80 Sr2 Mo15 145.476(18) . 2_655
O79 Sr2 Mo15 126.3(3) . 2_655
O79 Sr2 Mo15 85.5(2) 2_655 2_655
O57 Sr2 Mo15 71.64(17) . 2_655
O57 Sr2 Mo15 19.54(15) 2_655 2_655
O51 Sr2 Mo15 65.76(16) . .
O51 Sr2 Mo15 119.76(17) 2_655 .
O80 Sr2 Mo15 145.476(18) . .
O79 Sr2 Mo15 85.5(2) . .
O79 Sr2 Mo15 126.3(3) 2_655 .
O57 Sr2 Mo15 19.54(15) . .
O57 Sr2 Mo15 71.64(16) 2_655 .
Mo15 Sr2 Mo15 69.05(4) 2_655 .
O29 Ni1 O29 179.997(1) . 3_655
O29 Ni1 O15 93.0(3) . .
O29 Ni1 O15 87.0(3) 3_655 .
O29 Ni1 O15 87.0(3) . 3_655
O29 Ni1 O15 93.0(3) 3_655 3_655
O15 Ni1 O15 180.0 . 3_655
O29 Ni1 O74A 85.3(4) . 3_655
O29 Ni1 O74A 94.7(4) 3_655 3_655
O15 Ni1 O74A 92.6(4) . 3_655
O15 Ni1 O74A 87.4(4) 3_655 3_655
O29 Ni1 O74A 94.7(4) . .
O29 Ni1 O74A 85.3(4) 3_655 .
O15 Ni1 O74A 87.4(4) . .
O15 Ni1 O74A 92.6(4) 3_655 .
O74A Ni1 O74A 179.998(1) 3_655 .
O59 Sr3 O81 88.4(3) 3_665 .
O59 Sr3 O77 99.2(3) 3_665 .
O81 Sr3 O77 139.5(4) . .
O59 Sr3 O10 151.1(2) 3_665 .
O81 Sr3 O10 112.6(3) . .
O77 Sr3 O10 78.0(3) . .
O59 Sr3 O40 93.9(2) 3_665 .
O81 Sr3 O40 73.3(3) . .
O77 Sr3 O40 144.5(3) . .
O10 Sr3 O40 74.8(2) . .
O59 Sr3 O76 72.7(3) 3_665 .
O81 Sr3 O76 143.6(3) . .
O77 Sr3 O76 75.6(3) . .
O10 Sr3 O76 78.8(3) . .
O40 Sr3 O76 77.1(3) . .
O59 Sr3 O75B 140.5(7) 3_665 .
O81 Sr3 O75B 76.3(8) . .
O77 Sr3 O75B 72.6(8) . .
O10 Sr3 O75B 66.8(7) . .
O40 Sr3 O75B 115.4(8) . .
O76 Sr3 O75B 136.9(7) . .
O59 Sr3 O48 75.6(2) 3_665 3_665
O81 Sr3 O48 71.2(3) . 3_665
O77 Sr3 O48 72.4(3) . 3_665
O10 Sr3 O48 128.8(2) . 3_665
O40 Sr3 O48 143.0(2) . 3_665
O76 Sr3 O48 129.9(2) . 3_665
O75B Sr3 O48 65.0(7) . 3_665
O59 Sr3 O75A 152.5(4) 3_665 .
O81 Sr3 O75A 66.6(5) . .
O77 Sr3 O75A 93.1(5) . .
O10 Sr3 O75A 55.8(4) . .
O40 Sr3 O75A 90.1(5) . .
O76 Sr3 O75A 134.5(4) . .
O75B Sr3 O75A 25.3(7) . .
O48 Sr3 O75A 84.9(4) 3_665 .
O59 Sr3 P3 133.58(18) 3_665 .
O81 Sr3 P3 120.4(2) . .
O77 Sr3 P3 82.1(3) . .
O10 Sr3 P3 17.85(16) . .
O40 Sr3 P3 65.33(16) . .
O76 Sr3 P3 62.6(2) . .
O75B Sr3 P3 84.6(7) . .
O48 Sr3 P3 144.73(16) 3_665 .
O75A Sr3 P3 72.3(4) . .
O59 Sr3 Ni2 43.63(17) 3_665 .
O81 Sr3 Ni2 123.8(3) . .
O77 Sr3 Ni2 85.5(3) . .
O10 Sr3 Ni2 107.67(16) . .
O40 Sr3 Ni2 81.59(16) . .
O76 Sr3 Ni2 29.1(2) . .
O75B Sr3 Ni2 158.0(7) . .
O48 Sr3 Ni2 110.47(14) 3_665 .
O75A Sr3 Ni2 163.1(4) . .
P3 Sr3 Ni2 90.85(5) . .
O59 Sr3 H76A 85.0 3_665 .
O81 Sr3 H76A 134.2 . .
O77 Sr3 H76A 86.3 . .
O10 Sr3 H76A 66.2 . .
O40 Sr3 H76A 62.1 . .
O76 Sr3 H76A 18.2 . .
O75B Sr3 H76A 131.3 . .
O48 Sr3 H76A 148.1 3_665 .
O75A Sr3 H76A 120.5 . .
P3 Sr3 H76A 48.6 . .
Ni2 Sr3 H76A 42.6 . .
O24 P1 O25 108.3(4) . .
O24 P1 O13 111.1(4) . .
O25 P1 O13 111.3(4) . .
O24 P1 O19 109.2(4) . .
O25 P1 O19 109.4(4) . .
O13 P1 O19 107.5(4) . .
O24 P1 Sr1 54.8(3) . .
O25 P1 Sr1 53.7(3) . .
O13 P1 Sr1 123.8(3) . .
O19 P1 Sr1 128.7(3) . .
O26 P2 O27 108.5(4) . .
O26 P2 O33 111.4(4) . .
O27 P2 O33 110.5(4) . .
O26 P2 O20 110.2(4) . .
O27 P2 O20 109.5(4) . .
O33 P2 O20 106.7(4) . .
O26 P2 Sr1 53.8(2) . .
O27 P2 Sr1 55.0(3) . .
O33 P2 Sr1 123.3(3) . .
O20 P2 Sr1 130.0(3) . .
O10 P3 O6 112.7(4) . .
O10 P3 O36 109.6(4) . .
O6 P3 O36 108.6(4) . .
O10 P3 O31 110.1(4) . .
O6 P3 O31 107.2(4) . .
O36 P3 O31 108.5(4) . .
O10 P3 Sr1 143.5(3) . .
O6 P3 Sr1 32.0(3) . .
O36 P3 Sr1 85.3(3) . .
O31 P3 Sr1 95.2(3) . .
O10 P3 Sr3 31.9(3) . .
O6 P3 Sr3 84.5(3) . .
O36 P3 Sr3 107.3(3) . .
O31 P3 Sr3 135.9(3) . .
Sr1 P3 Sr3 112.56(7) . .
O4 P4 O29 111.7(4) . .
O4 P4 O11 110.0(4) . .
O29 P4 O11 109.2(4) . .
O4 P4 O23 107.7(4) . .
O29 P4 O23 108.6(4) . .
O11 P4 O23 109.6(4) . .
O4 P4 Sr1 29.6(2) . .
O29 P4 Sr1 139.9(3) . .
O11 P4 Sr1 88.0(3) . .
O23 P4 Sr1 98.4(3) . .
O59 P5 O35 111.3(4) . .
O59 P5 O3 112.4(4) . .
O35 P5 O3 107.4(4) . .
O59 P5 O30 110.5(4) . .
O35 P5 O30 108.8(4) . .
O3 P5 O30 106.2(4) . .
O51 P6 O5 113.9(4) . .
O51 P6 O12 109.5(4) . .
O5 P6 O12 108.3(4) . .
O51 P6 O22 109.3(4) . .
O5 P6 O22 106.5(4) . .
O12 P6 O22 109.3(4) . .
Mo1 O1 Mo2 164.8(4) . .
Mo1 O1 Sr1 97.0(3) . .
Mo2 O1 Sr1 98.2(2) . .
Mo8 O2 Mo1 156.7(4) . .
P6 O5 Mo2 126.3(4) . .
P6 O5 Sr1 127.4(3) . .
Mo2 O5 Sr1 97.3(2) . .
P3 O6 Mo2 125.5(4) . .
P3 O6 Sr1 129.6(4) . .
Mo2 O6 Sr1 98.6(2) . .
P4 O4 Mo1 125.4(4) . .
P4 O4 Sr1 133.2(4) . .
Mo1 O4 Sr1 97.3(2) . .
P5 O3 Mo1 128.0(4) . .
P5 O3 Sr1 128.9(4) . .
Mo1 O3 Sr1 95.8(2) . .
Mo5 O7 Mo9 170.4(4) . .
Mo12 O8 Mo11 170.2(4) . .
Mo6 O9 Mo18 147.9(4) . .
P3 O10 Sr3 130.3(4) . .
P4 O11 Mo9 135.0(4) . .
P6 O12 Mo5 137.7(4) . .
P1 O13 Mo12 128.3(4) . .
P1 O13 Mo13 128.6(4) . .
Mo12 O13 Mo13 94.8(2) . .
Mo1 O15 Ni1 139.7(4) . .
Mo13 O16 Mo5 159.3(4) . .
Mo15 O17 Mo2 157.0(4) . .
Mo15 O18 Mo6 111.9(3) . .
Mo15 O18 Mo7 110.7(3) . .
Mo6 O18 Mo7 117.1(3) . .
P1 O19 Mo7 126.5(4) . .
P1 O19 Mo17 120.2(4) . .
Mo7 O19 Mo17 90.2(2) . .
P1 O19 Mo6 126.0(4) . .
Mo7 O19 Mo6 93.4(2) . .
Mo17 O19 Mo6 90.0(2) . .
P2 O20 Mo3 126.8(4) . .
P2 O20 Mo4 125.4(4) . .
Mo3 O20 Mo4 93.6(2) . .
P2 O20 Mo10 120.5(3) . .
Mo3 O20 Mo10 89.8(2) . .
Mo4 O20 Mo10 90.2(2) . .
Mo18 O21 Mo14 169.3(4) . .
P6 O22 Mo7 134.1(4) . .
P6 O22 Mo15 121.7(4) . .
Mo7 O22 Mo15 99.4(3) . .
P4 O23 Mo3 137.5(4) . .
P4 O23 Mo8 121.7(4) . .
Mo3 O23 Mo8 99.2(3) . .
P1 O25 Mo18 131.0(4) . .
P1 O25 Sr1 98.7(3) . .
Mo18 O25 Sr1 129.8(3) . .
P1 O24 Mo5 131.5(4) . .
P1 O24 Sr1 97.6(3) . .
Mo5 O24 Sr1 130.5(3) . .
P2 O26 Mo14 131.3(4) . .
P2 O26 Sr1 99.0(3) . .
Mo14 O26 Sr1 129.4(3) . .
P2 O27 Mo9 130.8(4) . .
P2 O27 Sr1 97.6(3) . .
Mo9 O27 Sr1 131.4(3) . .
Mo14 O28 Mo11 158.2(4) . .
P4 O29 Ni1 126.3(4) . .
P5 O30 Mo4 135.0(4) . .
P5 O30 Mo8 120.3(4) . .
Mo4 O30 Mo8 99.7(3) . .
P3 O31 Mo6 136.5(4) . .
P3 O31 Mo15 121.6(4) . .
Mo6 O31 Mo15 99.4(3) . .
Mo3 O32 Mo8 111.3(3) . .
Mo3 O32 Mo4 117.0(3) . .
Mo8 O32 Mo4 110.3(3) . .
P2 O33 Mo11 127.3(4) . .
P2 O33 Mo16 128.5(4) . .
Mo11 O33 Mo16 96.3(2) . .
Mo7 O34 Mo17 122.0(3) . .
P5 O35 Mo14 137.2(4) . .
P3 O36 Mo18 137.7(5) . .
Mo3 O38 Mo9 147.5(4) . .
Mo7 O37 Mo5 148.0(4) . .
Mo16 O39 Mo9 157.6(4) . .
Mo2 O40 Sr3 142.6(4) . .
Mo10 O43 Mo11 141.1(4) . .
Mo17 O42 Mo12 139.6(4) . .
Mo10 O44 Mo16 140.8(4) . .
Mo4 O45 Mo10 123.1(4) . .
Mo3 O46 Mo10 124.0(4) . .
Mo8 O48 Sr3 130.2(4) . 3_665
P6 O51 Sr2 143.8(4) . .
Mo16 O54 Mo11 120.5(3) . .
Mo18 O55 Mo12 159.0(4) . .
Mo15 O57 Sr2 129.4(4) . .
Mo4 O58 Mo14 147.6(4) . .
P5 O59 Sr3 147.6(5) . 3_665
Mo13 O61 Mo16 171.0(4) . .
Mo13 O67 Mo12 120.9(4) . .
Mo17 O68 Mo13 140.2(4) . .
Mo6 O69 Mo17 123.6(4) . .
N11 N10 C1 109.2(10) . .
N11 N10 C2 125.5(11) . .
C1 N10 C2 125.2(10) . .
N12 C1 N10 106.7(12) . .
N12 C1 H1 126.4 . .
N10 C1 H1 126.9 . .
N10 C2 C19 114.0(13) . .
N10 C2 H2A 108.9 . .
C19 C2 H2A 109.4 . .
N10 C2 H2B 108.4 . .
C19 C2 H2B 108.3 . .
H2A C2 H2B 107.5 . .
N11 C3 N12 111.6(11) . .
N11 C3 H3 124.1 . .
N12 C3 H3 124.4 . .
C3 N11 N10 107.2(11) . .
C3 N11 H11 126.4 . .
N10 N11 H11 126.4 . .
C3 N12 C1 105.2(12) . .
N9 C4 N8 107.4(18) . .
N9 C4 H4 126.5 . .
N8 C4 H4 126.1 . .
C4 N8 N7 105.6(15) . .
C4 N8 H8 127.6 . .
N7 N8 H8 126.8 . .
Ni1 O74A H74A 111.8 . .
Ni1 O74A H74B 111.3 . .
Ni1 O74A H74D 109.6 . .
H74A O74A H74D 109.0 . .
H74B O74A H74D 107.9 . .
Ni1 O74A H74C 109.2 . .
H74A O74A H74C 47.3 . .
H74B O74A H74C 138.5 . .
H74D O74A H74C 65.8 . .
Sr3 O81 H81A 119.9 . .
Sr3 O81 H81B 120.1 . .
H81A O81 H81B 120.0 . .
C12 N7 N8 106.2(15) . .
C12 N7 C5 127.3(17) . .
N8 N7 C5 126.5(15) . .
C12 N9 C4 110.7(19) . .
C12 N9 H9 124.8 . .
C4 N9 H9 124.5 . .
N7 C5 C10 110.8(15) . .
N7 C5 H5A 109.9 . .
C10 C5 H5A 109.7 . .
N7 C5 H5B 109.4 . .
C10 C5 H5B 109.0 . .
H5A C5 H5B 108.0 . .
C7 C6 C9 113.6(17) . .
C7 C6 H6A 108.4 . .
C9 C6 H6A 109.2 . .
C7 C6 H6B 108.8 . .
C9 C6 H6B 109.0 . .
H6A C6 H6B 107.6 . .
C6 C7 N4 111.2(15) . .
C6 C7 H7A 109.1 . .
N4 C7 H7A 109.7 . .
C6 C7 H7B 109.5 . .
N4 C7 H7B 109.2 . .
H7A C7 H7B 108.0 . .
C8 N4 N5 111.5(16) . .
C8 N4 C7 121.0(18) . .
N5 N4 C7 127.4(16) . .
N6 C8 N4 109(2) . .
N6 C8 H8A 125.2 . .
N4 C8 H8A 125.6 . .
C6 C9 C15 121.4(18) . .
C6 C9 H9A 107.2 . .
C15 C9 H9A 107.5 . .
C6 C9 H9B 106.7 . .
C15 C9 H9B 106.6 . .
H9A C9 H9B 106.6 . .
C18 C10 C5 116.6(17) . .
C18 C10 H10A 108.9 . .
C5 C10 H10A 107.9 . .
C18 C10 H10B 107.3 . .
C5 C10 H10B 108.4 . .
H10A C10 H10B 107.4 . .
C11 N3 C13 112.4(14) . .
C11 N3 H3A 123.9 . .
C13 N3 H3A 123.7 . .
N1 C11 N3 107.6(17) . .
N1 C11 H11A 126.2 . .
N3 C11 H11A 126.2 . .
N9 C12 N7 110.0(19) . .
N9 C12 H12 125.1 . .
N7 C12 H12 124.9 . .
C11 N1 N2 106.9(16) . .
C11 N1 C14 124.6(18) . .
N2 N1 C14 128.5(15) . .
N2 C13 N3 100.3(17) . .
N2 C13 H13 130.1 . .
N3 C13 H13 129.6 . .
N1 N2 C13 112.8(15) . .
N1 N2 H2 124.1 . .
C13 N2 H2 123.1 . .
N1 C14 C17 108.7(15) . .
N1 C14 H14A 109.8 . .
C17 C14 H14A 108.6 . .
N1 C14 H14B 109.9 . .
C17 C14 H14B 111.5 . .
H14A C14 H14B 108.3 . .
C17 C15 C9 123.6(19) . .
C17 C15 H15A 107.1 . .
C9 C15 H15A 105.4 . .
C17 C15 H15B 106.7 . .
C9 C15 H15B 106.7 . .
H15A C15 H15B 106.5 . .
C8 N6 C16 115(2) . .
C8 N6 H6 122.3 . .
C16 N6 H6 122.5 . .
N6 C16 N5 104.6(17) . .
N6 C16 H16 127.9 . .
N5 C16 H16 127.5 . .
N4 N5 C16 99.2(16) . .
C15 C17 C14 117.7(17) . .
C15 C17 H17A 108.5 . .
C14 C17 H17A 109.3 . .
C15 C17 H17B 107.1 . .
C14 C17 H17B 106.5 . .
H17A C17 H17B 107.2 . .
C20 C19 C2 120.4(15) . .
C20 C19 H19A 106.9 . .
C2 C19 H19A 107.0 . .
C20 C19 H19B 107.8 . .
C2 C19 H19B 107.2 . .
H19A C19 H19B 107.0 . .
C19 C20 C18 119.4(17) . .
C19 C20 H20A 107.9 . .
C18 C20 H20A 107.8 . .
C19 C20 H20B 106.9 . .
C18 C20 H20B 107.3 . .
H20A C20 H20B 107.0 . .
Ni2 O76 Sr3 111.9(4) . .
Ni2 O76 H76A 126.4 . .
Sr3 O76 H76A 87.2 . .
Ni2 O76 H76B 111.0 . .
Sr3 O76 H76B 110.0 . .
H76A O76 H76B 107.6 . .
Sr2 O79 H79A 120.0 . .
Sr2 O79 H79B 120.0 . .
H79A O79 H79B 120.0 . .
Sr2 O80 H80A 120.0 . .
Sr2 O80 H80B 120.0 . .
H80A O80 H80B 120.1 . .
H2WA O2W H2WB 94.4 . .
C10 C18 C20 116.3(17) . .
C10 C18 H18A 107.3 . .
C20 C18 H18A 108.6 . .
C10 C18 H18B 108.8 . .
C20 C18 H18B 108.2 . .
H18A C18 H18B 107.4 . .
Sr3 O77 H77A 112.3 . .
Sr3 O77 H77B 111.5 . .
H77A O77 H77B 106.8 . .
Sr3 O75B H75A 108.5 . .
Sr3 O75B H75B 110.1 . .
H75A O75B H75B 109.4 . .
H74A O74B H74D 160.0 . .
H74B O74B H74D 109.1 . .
H74A O74B H74C 59.6 . .
H74B O74B H74C 133.4 . .
H74D O74B H74C 109.5 . .
H1WA O1W H1WB 109.4 . .
O76 Ni2 O76 179.999(2) . 3_665
O76 Ni2 Sr3 39.0(2) . .
O76 Ni2 Sr3 141.0(2) 3_665 .
O76 Ni2 Sr3 141.0(2) . 3_665
O76 Ni2 Sr3 39.0(2) 3_665 3_665
Sr3 Ni2 Sr3 179.999(2) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O75A Sr3 2.97(2) .
O75A H75D 0.8315 .
O75A H75C 0.9283 .
O75A H75B 0.9781 .
Mo1 O50 1.686(7) .
Mo1 O15 1.729(6) .
Mo1 O1 1.868(6) .
Mo1 O2 2.034(6) .
Mo1 O3 2.160(6) .
Mo1 O4 2.254(7) .
Mo1 Sr1 3.5820(12) .
Mo2 O70 1.693(7) .
Mo2 O40 1.710(7) .
Mo2 O1 1.937(6) .
Mo2 O17 1.974(7) .
Mo2 O5 2.244(6) .
Mo2 O6 2.263(7) .
Mo2 Sr1 3.6566(12) .
Mo3 O49 1.683(7) .
Mo3 O38 1.791(7) .
Mo3 O46 1.815(7) .
Mo3 O32 2.054(7) .
Mo3 O23 2.111(6) .
Mo3 O20 2.399(7) .
Mo4 O71 1.693(7) .
Mo4 O58 1.767(7) .
Mo4 O45 1.806(7) .
Mo4 O32 2.057(7) .
Mo4 O30 2.109(7) .
Mo4 O20 2.412(7) .
Mo5 O53 1.675(7) .
Mo5 O7 1.848(7) .
Mo5 O16 1.894(7) .
Mo5 O12 2.024(7) .
Mo5 O37 2.058(7) .
Mo5 O24 2.203(7) .
Mo6 O66 1.681(8) .
Mo6 O9 1.775(7) .
Mo6 O69 1.811(7) .
Mo6 O18 2.044(7) .
Mo6 O31 2.114(7) .
Mo6 O19 2.423(7) .
Mo7 O47 1.693(7) .
Mo7 O37 1.768(7) .
Mo7 O34 1.800(7) .
Mo7 O18 2.065(7) .
Mo7 O22 2.124(7) .
Mo7 O19 2.393(7) .
Mo8 O64 1.700(7) .
Mo8 O48 1.721(7) .
Mo8 O2 1.800(7) .
Mo8 O32 2.055(7) .
Mo8 O30 2.303(7) .
Mo8 O23 2.339(7) .
Mo9 O52 1.688(8) .
Mo9 O7 1.889(7) .
Mo9 O39 1.901(7) .
Mo9 O38 2.019(7) .
Mo9 O11 2.038(6) .
Mo9 O27 2.206(7) .
Mo10 O63 1.694(7) .
Mo10 O44 1.795(8) .
Mo10 O43 1.808(8) .
Mo10 O46 2.041(7) .
Mo10 O45 2.088(8) .
Mo10 O20 2.426(6) .
Mo11 O72 1.693(7) .
Mo11 O8 1.881(7) .
Mo11 O28 1.887(7) .
Mo11 O54 1.947(8) .
Mo11 O43 2.070(7) .
Mo11 O33 2.251(7) .
Mo12 O56 1.692(7) .
Mo12 O8 1.868(7) .
Mo12 O55 1.887(8) .
Mo12 O67 1.937(8) .
Mo12 O42 2.102(7) .
Mo12 O13 2.266(7) .
Mo13 O62 1.685(8) .
Mo13 O61 1.873(7) .
Mo13 O16 1.896(7) .
Mo13 O67 1.918(7) .
Mo13 O68 2.086(7) .
Mo13 O13 2.289(7) .
Mo14 O14 1.685(7) .
Mo14 O21 1.873(7) .
Mo14 O28 1.884(7) .
Mo14 O35 2.022(7) .
Mo14 O58 2.051(7) .
Mo14 O26 2.221(6) .
Mo15 O65 1.697(7) .
Mo15 O57 1.711(7) .
Mo15 O17 1.822(7) .
Mo15 O18 2.045(7) .
Mo15 O22 2.308(7) .
Mo15 O31 2.325(7) .
Mo15 Sr2 3.9536(16) .
Mo16 O41 1.679(8) .
Mo16 O39 1.884(7) .
Mo16 O61 1.890(7) .
Mo16 O54 1.949(7) .
Mo16 O44 2.075(7) .
Mo16 O33 2.289(7) .
Mo17 O60 1.699(7) .
Mo17 O42 1.784(7) .
Mo17 O68 1.786(8) .
Mo17 O69 2.068(8) .
Mo17 O34 2.090(7) .
Mo17 O19 2.412(7) .
Mo18 O78 1.670(8) .
Mo18 O21 1.860(7) .
Mo18 O55 1.877(7) .
Mo18 O36 2.029(7) .
Mo18 O9 2.050(7) .
Mo18 O25 2.209(7) .
Sr1 O4 2.512(6) .
Sr1 O6 2.554(7) .
Sr1 O5 2.616(6) .
Sr1 O25 2.627(6) .
Sr1 O3 2.648(6) .
Sr1 O24 2.657(6) .
Sr1 O26 2.666(6) .
Sr1 O27 2.697(6) .
Sr1 O1 2.838(7) .
Sr1 P1 3.222(2) .
Sr1 P2 3.266(2) .
Sr2 O51 2.477(7) .
Sr2 O51 2.477(7) 2_655
Sr2 O80 2.550(15) .
Sr2 O79 2.570(10) .
Sr2 O79 2.570(10) 2_655
Sr2 O57 2.639(8) .
Sr2 O57 2.639(8) 2_655
Sr2 Mo15 3.9536(16) 2_655
Ni1 O29 1.953(6) .
Ni1 O29 1.953(6) 3_655
Ni1 O15 1.995(7) .
Ni1 O15 1.995(7) 3_655
Ni1 O74A 2.348(15) 3_655
Ni1 O74A 2.348(15) .
Sr3 O59 2.475(7) 3_665
Sr3 O81 2.506(10) .
Sr3 O77 2.565(12) .
Sr3 O10 2.572(7) .
Sr3 O40 2.610(7) .
Sr3 O76 2.625(8) .
Sr3 O75B 2.71(3) .
Sr3 O48 2.759(8) 3_665
Sr3 P3 3.716(3) .
Sr3 Ni2 3.8702(12) .
Sr3 H76A 2.7198 .
P1 O24 1.504(7) .
P1 O25 1.509(7) .
P1 O13 1.541(7) .
P1 O19 1.581(7) .
P2 O26 1.514(7) .
P2 O27 1.517(7) .
P2 O33 1.557(7) .
P2 O20 1.585(7) .
P3 O10 1.494(8) .
P3 O6 1.519(7) .
P3 O36 1.543(8) .
P3 O31 1.580(7) .
P4 O4 1.511(7) .
P4 O29 1.518(7) .
P4 O11 1.540(7) .
P4 O23 1.568(7) .
P5 O59 1.493(7) .
P5 O35 1.540(7) .
P5 O3 1.540(7) .
P5 O30 1.591(7) .
P6 O51 1.504(7) .
P6 O5 1.536(7) .
P6 O12 1.547(7) .
P6 O22 1.583(7) .
O48 Sr3 2.759(8) 3_665
O59 Sr3 2.475(7) 3_665
N10 N11 1.330(14) .
N10 C1 1.390(17) .
N10 C2 1.466(16) .
C1 N12 1.382(17) .
C1 H1 0.9300 .
C2 C19 1.495(13) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N11 1.329(16) .
C3 N12 1.364(17) .
C3 H3 0.9300 .
N11 H11 0.8600 .
C4 N9 1.31(2) .
C4 N8 1.35(2) .
C4 H4 0.9300 .
N8 N7 1.400(19) .
N8 H8 0.8600 .
O74A H74A 0.8932 .
O74A H74B 0.8927 .
O74A H74D 1.3056 .
O74A H74C 1.2492 .
O81 H81A 0.8500 .
O81 H81B 0.8498 .
N7 C12 1.31(2) .
N7 C5 1.46(2) .
N9 C12 1.28(2) .
N9 H9 0.8600 .
C5 C10 1.495(14) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.459(14) .
C6 C9 1.463(14) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N4 1.49(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
N4 C8 1.29(2) .
N4 N5 1.40(2) .
C8 N6 1.17(2) .
C8 H8A 0.9300 .
C9 C15 1.463(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C18 1.449(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
N3 C11 1.33(2) .
N3 C13 1.38(2) .
N3 H3A 0.8600 .
C11 N1 1.308(19) .
C11 H11A 0.9300 .
C12 H12 0.9300 .
N1 N2 1.34(2) .
N1 C14 1.42(2) .
C13 N2 1.36(2) .
C13 H13 0.9300 .
N2 H2 0.8600 .
C14 C17 1.490(14) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C17 1.441(14) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
N6 C16 1.34(2) .
N6 H6 0.8600 .
C16 N5 1.45(2) .
C16 H16 0.9300 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C19 C20 1.445(13) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C18 1.498(14) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
O76 Ni2 2.030(9) .
O76 H76A 0.8496 .
O76 H76B 0.8503 .
O79 H79A 0.8498 .
O79 H79B 0.8502 .
O80 H80A 0.8498 .
O80 H80B 0.8498 .
O2W H2WA 0.8506 .
O2W H2WB 0.8485 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
O77 H77A 0.9076 .
O77 H77B 0.9060 .
O75B H75A 0.8524 .
O75B H75B 0.8523 .
O74B H74A 0.9830 .
O74B H74B 1.3256 .
O74B H74D 0.8501 .
O74B H74C 0.8500 .
O1W H1WA 0.8503 .
O1W H1WB 0.8500 .
Ni2 O76 2.030(9) 3_665
Ni2 Sr3 3.8703(12) 3_665
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
1 1.000 -0.124 0.250 643.7 56.4
2 1.000 0.124 0.750 643.5 57.6
