#------------------------------------------------------------------------------
#$Date: 2017-04-05 13:03:59 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/60/7056025.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_7056025
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 H110 Cu Mo36 N24 O163 P12 Sr5'
_chemical_formula_weight         7862.64
_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                 98.284(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.2179(7)
_cell_length_b                   14.1211(4)
_cell_length_c                   30.9402(8)
_cell_measurement_reflns_used    59767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.45
_cell_volume                     10038.3(5)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       27
_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            53046
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7466
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details          ' ?'
_refine_diff_density_max         3.039
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         23054
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.422
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0824P)²+93.6864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                15138
_reflns_number_total             23054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03495k2.cif
_cod_data_source_block           1
_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_database_code               7056025
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
O4W O 0.8557(14) 0.3459(13) 0.0429(14) 0.148(13) Uani 0.50 1 d PU
H4WA H 0.8638 0.4017 0.0354 0.178 Uiso 0.50 1 d PRD
H4WB H 0.8836 0.3268 0.0617 0.178 Uiso 0.50 1 d PR
Cu2 Cu 0.0000 0.5000 1.0000 0.048(6) Uani 0.12 2 d SP
O49 O -0.0231(4) 0.3632(7) 0.8735(3) 0.0305(19) Uani 1 1 d U
O81 O -0.0130(14) 0.562(2) 0.7917(5) 0.083(6) Uani 0.50 1 d PDU
H81A H 0.0005 0.5180 0.7775 0.100 Uiso 0.50 1 d PR
H81B H -0.0493 0.5528 0.7907 0.100 Uiso 0.50 1 d PR
O3W O 0.0391(17) 0.8840(15) 0.8479(13) 0.123(7) Uani 0.50 1 d PU
H3WA H 0.0227 0.8948 0.8702 0.148 Uiso 0.50 1 d PRD
H3WB H 0.0603 0.9315 0.8442 0.148 Uiso 0.50 1 d PRD
O1W O 0.1493(19) 0.859(3) 0.7942(14) 0.134(9) Uani 0.50 1 d PU
H1WA H 0.1467 0.8996 0.7736 0.161 Uiso 0.50 1 d PR
H1WB H 0.1811 0.8694 0.8109 0.161 Uiso 0.50 1 d PR
O2W O 0.8745(11) 0.1206(12) 0.0754(6) 0.191(11) Uani 1 1 d U
H2WA H 0.8689 0.1384 0.0488 0.229 Uiso 1 1 d RD
H2WB H 0.8875 0.0643 0.0760 0.229 Uiso 1 1 d RD
O80 O 0.0000 -0.1166(15) 0.7500 0.088(6) Uani 1 2 d SU
H80A H 0.0313 -0.1467 0.7586 0.106 Uiso 0.50 1 d PR
H80B H -0.0313 -0.1467 0.7414 0.106 Uiso 0.50 1 d PR
Mo1 Mo 0.23739(5) 0.08282(9) 1.11096(4) 0.0252(3) Uani 1 1 d .
Mo2 Mo 0.03250(5) 0.24095(8) 0.99717(4) 0.0187(2) Uani 1 1 d .
Mo3 Mo 0.02246(5) 0.26686(8) 0.87503(4) 0.0208(2) Uani 1 1 d .
Mo4 Mo 0.25168(5) 0.02717(9) 0.88310(4) 0.0233(3) Uani 1 1 d .
Mo5 Mo 0.22053(5) 0.16839(9) 0.78254(4) 0.0263(3) Uani 1 1 d .
Mo6 Mo 0.11307(5) 0.20915(9) 1.11055(4) 0.0243(3) Uani 1 1 d .
Mo7 Mo 0.22180(5) 0.41505(9) 0.79551(4) 0.0279(3) Uani 1 1 d .
Mo8 Mo 0.24014(5) 0.32941(9) 1.12433(4) 0.0265(3) Uani 1 1 d .
Mo9 Mo 0.25761(5) -0.00509(8) 1.00305(4) 0.0226(3) Uani 1 1 d .
Mo10 Mo 0.26060(5) 0.47086(9) 1.02839(4) 0.0253(3) Uani 1 1 d .
Mo11 Mo 0.40266(5) 0.34845(10) 1.03332(4) 0.0285(3) Uani 1 1 d .
Mo12 Mo 0.09510(5) 0.29286(9) 0.77610(4) 0.0248(3) Uani 1 1 d .
Mo13 Mo 0.39691(5) 0.14537(10) 0.89985(4) 0.0301(3) Uani 1 1 d .
Mo14 Mo 0.39691(5) 0.38098(10) 0.91299(4) 0.0308(3) Uani 1 1 d .
Mo16 Mo 0.36595(5) 0.20295(10) 1.12325(4) 0.0307(3) Uani 1 1 d .
Mo15 Mo 0.40281(5) 0.11067(10) 1.02059(4) 0.0281(3) Uani 1 1 d .
Mo18 Mo 0.25442(5) 0.50126(9) 0.90846(4) 0.0270(3) Uani 1 1 d .
Mo17 Mo 0.34859(6) 0.28878(10) 0.80361(4) 0.0317(3) Uani 1 1 d .
Sr1 Sr 0.16183(5) 0.25147(9) 0.94688(4) 0.0202(3) Uani 1 1 d .
Cu1 Cu 0.0000 0.0000 1.0000 0.0244(5) Uani 1 2 d S
P1 P 0.26578(14) 0.2660(2) 0.88822(11) 0.0197(7) Uani 1 1 d .
P2 P 0.27269(14) 0.2300(2) 1.02450(11) 0.0193(7) Uani 1 1 d .
P3 P 0.11981(15) 0.4404(3) 0.86482(12) 0.0239(7) Uani 1 1 d .
P4 P 0.12820(14) 0.0646(2) 1.02382(11) 0.0199(7) Uani 1 1 d .
P5 P 0.12949(15) 0.3965(2) 1.04471(11) 0.0221(7) Uani 1 1 d .
P6 P 0.11818(14) 0.1056(2) 0.84617(11) 0.0202(7) Uani 1 1 d .
O1 O 0.0381(4) 0.2527(6) 0.9382(3) 0.0244(17) Uani 1 1 d U
O2 O 0.0604(4) 0.2226(7) 1.0617(3) 0.0245(16) Uani 1 1 d U
O4 O 0.3303(4) 0.2619(7) 0.9071(3) 0.0270(16) Uani 1 1 d U
O5 O 0.3366(4) 0.2326(7) 1.0155(3) 0.0287(17) Uani 1 1 d U
O3 O 0.4063(4) 0.3630(8) 0.9737(3) 0.0329(19) Uani 1 1 d U
O9 O 0.1007(4) 0.3622(7) 0.8932(3) 0.0241(16) Uani 1 1 d U
O11 O 0.1086(4) 0.1450(6) 0.9932(3) 0.0216(16) Uani 1 1 d U
O8 O 0.0978(4) 0.1643(6) 0.8824(3) 0.0234(17) Uani 1 1 d U
O10 O 0.1054(4) 0.3380(6) 1.0043(3) 0.0231(16) Uani 1 1 d U
O6 O 0.3305(4) 0.0650(7) 0.8927(3) 0.0292(17) Uani 1 1 d U
O7 O 0.3386(4) 0.4309(7) 1.0302(3) 0.0305(17) Uani 1 1 d U
O12 O 0.4063(4) 0.1276(7) 0.9604(3) 0.0322(19) Uani 1 1 d U
O13 O 0.1476(4) 0.1759(7) 0.8170(3) 0.0253(16) Uani 1 1 d U
O15 O 0.1697(4) -0.0011(7) 1.0038(3) 0.0246(17) Uani 1 1 d U
O14 O 0.1638(4) 0.0319(6) 0.8682(3) 0.0241(17) Uani 1 1 d U
O16 O 0.2488(4) 0.0048(7) 0.9412(3) 0.0263(18) Uani 1 1 d U
O17 O 0.2481(4) 0.0799(7) 0.8208(3) 0.0301(18) Uani 1 1 d U
O18 O 0.0452(4) 0.2832(7) 0.8167(3) 0.0274(17) Uani 1 1 d U
O19 O 0.2510(4) 0.4809(7) 0.8426(3) 0.0300(18) Uani 1 1 d U
O20 O 0.2510(4) 0.4928(7) 0.9683(3) 0.0278(18) Uani 1 1 d U
O21 O 0.2617(4) 0.2785(7) 0.8373(3) 0.0269(15) Uani 1 1 d U
O22 O 0.2740(4) 0.2168(7) 1.0753(3) 0.0265(15) Uani 1 1 d U
O25 O 0.2600(4) 0.0147(7) 1.0679(3) 0.0289(17) Uani 1 1 d U
O23 O 0.3725(4) 0.1862(8) 0.8353(3) 0.0323(18) Uani 1 1 d U
O24 O 0.3870(4) 0.1191(7) 1.0845(3) 0.0319(18) Uani 1 1 d U
O27 O 0.2408(4) 0.3209(6) 1.0097(3) 0.0229(16) Uani 1 1 d U
O26 O 0.2404(4) 0.1478(6) 1.0003(3) 0.0231(16) Uani 1 1 d U
O28 O 0.2351(4) 0.1764(6) 0.8984(3) 0.0222(16) Uani 1 1 d U
O29 O 0.2354(4) 0.3485(7) 0.9075(3) 0.0251(16) Uani 1 1 d U
O30 O 0.1664(4) 0.5008(7) 0.8926(3) 0.0293(18) Uani 1 1 d U
O32 O 0.3095(4) 0.2901(7) 1.1522(3) 0.0299(19) Uani 1 1 d U
O33 O 0.2006(4) 0.2030(7) 1.1333(3) 0.0272(17) Uani 1 1 d U
O31 O 0.3871(4) 0.3063(7) 1.0944(3) 0.0317(18) Uani 1 1 d U
O34 O 0.1812(4) 0.2974(7) 0.7669(3) 0.0298(17) Uani 1 1 d U
O35 O 0.1604(4) 0.1089(7) 1.0671(3) 0.0249(16) Uani 1 1 d U
O36 O 0.1631(4) 0.3245(7) 1.0787(3) 0.0260(16) Uani 1 1 d U
O40 O 0.1740(4) 0.4671(7) 1.0302(3) 0.0273(18) Uani 1 1 d U
O38 O 0.2868(4) 0.2073(8) 0.7644(3) 0.0331(19) Uani 1 1 d U
O37 O 0.1486(4) 0.3904(7) 0.8272(3) 0.0268(17) Uani 1 1 d U
O39 O 0.3741(4) 0.3736(7) 0.8449(3) 0.0332(18) Uani 1 1 d U
O42 O 0.4449(4) 0.2286(7) 1.0335(3) 0.0321(18) Uani 1 1 d U
O41 O 0.4368(4) 0.2643(8) 0.9040(3) 0.0330(19) Uani 1 1 d U
O43 O 0.4569(4) 0.0322(8) 1.0326(4) 0.040(3) Uani 1 1 d U
O44 O 0.0943(4) 0.2975(7) 1.1442(3) 0.033(2) Uani 1 1 d U
O45 O 0.0704(4) 0.2038(7) 0.7403(3) 0.030(2) Uani 1 1 d U
O47 O 0.1883(4) 0.1070(8) 0.7387(3) 0.035(2) Uani 1 1 d U
O46 O 0.1923(5) 0.4973(8) 0.7592(3) 0.043(3) Uani 1 1 d U
O48 O -0.0158(4) 0.3281(7) 1.0035(3) 0.029(2) Uani 1 1 d U
O50 O 0.3372(4) 0.0305(7) 1.0081(3) 0.0290(17) Uani 1 1 d U
O51 O 0.3323(4) 0.4624(7) 0.9149(3) 0.0311(17) Uani 1 1 d U
O52 O 0.2712(4) 0.5838(7) 1.0464(3) 0.034(2) Uani 1 1 d U
O53 O 0.0702(4) 0.5024(7) 0.8461(3) 0.0323(19) Uani 1 1 d U
O55 O 0.2589(4) -0.0849(7) 0.8661(3) 0.037(2) Uani 1 1 d U
O54 O 0.0831(4) 0.4472(7) 1.0642(3) 0.0311(19) Uani 1 1 d U
O56 O 0.2647(4) -0.1234(7) 1.0069(3) 0.036(2) Uani 1 1 d U
O57 O 0.4578(4) 0.4207(8) 1.0541(3) 0.038(2) Uani 1 1 d U
O58 O 0.4498(5) 0.4608(9) 0.9085(4) 0.044(3) Uani 1 1 d U
O59 O 0.2624(5) 0.6186(7) 0.9052(4) 0.040(3) Uani 1 1 d U
O61 O -0.0097(4) 0.1396(6) 0.9973(3) 0.0232(18) Uani 1 1 d U
O62 O 0.0764(4) 0.0072(6) 1.0348(3) 0.0238(18) Uani 1 1 d U
O60 O 0.0916(4) 0.1088(8) 1.1350(3) 0.036(2) Uani 1 1 d U
O63 O 0.2099(4) 0.0032(8) 1.1430(3) 0.036(2) Uani 1 1 d U
O64 O 0.2142(5) 0.3918(8) 1.1638(3) 0.036(2) Uani 1 1 d U
O65 O 0.3080(4) 0.1078(7) 1.1424(3) 0.0319(19) Uani 1 1 d U
O66 O 0.4183(5) 0.1926(9) 1.1676(3) 0.044(3) Uani 1 1 d U
O67 O 0.2883(4) 0.3861(8) 0.7742(3) 0.0340(19) Uani 1 1 d U
O68 O 0.3962(5) 0.2986(9) 0.7675(4) 0.045(3) Uani 1 1 d U
O69 O 0.0744(5) 0.3929(8) 0.7473(3) 0.038(2) Uani 1 1 d U
O70 O -0.0238(4) 0.1746(7) 0.8640(3) 0.033(2) Uani 1 1 d U
O71 O 0.4491(5) 0.0713(8) 0.8876(3) 0.041(3) Uani 1 1 d U
O72 O 0.2642(4) 0.4167(7) 1.0901(3) 0.0292(17) Uani 1 1 d U
O73 O 0.0702(4) 0.0529(7) 0.8183(3) 0.0293(19) Uani 1 1 d U
N4 N 0.4012(8) 0.4801(13) 0.6852(6) 0.0658(17) Uani 1 1 d U
N8 N 0.4461(7) 0.4153(13) 0.6977(6) 0.0653(18) Uani 1 1 d U
H8A H 0.4519 0.3837 0.7217 0.078 Uiso 1 1 calc R
C4 C 0.3578(10) 0.5097(17) 0.7122(7) 0.0685(17) Uani 1 1 d U
H4A H 0.3365 0.4546 0.7198 0.082 Uiso 1 1 calc R
H4B H 0.3303 0.5522 0.6955 0.082 Uiso 1 1 calc R
N9 N 0.4531(7) 0.4735(13) 0.6335(6) 0.0644(18) Uani 1 1 d U
H9 H 0.4656 0.4845 0.6091 0.077 Uiso 1 1 calc R
C2 C 0.4059(9) 0.5143(16) 0.6462(7) 0.0649(18) Uani 1 1 d U
H2 H 0.3813 0.5581 0.6305 0.078 Uiso 1 1 calc R
C6 C 0.4785(9) 0.4116(16) 0.6650(7) 0.0647(18) Uani 1 1 d U
H6 H 0.5114 0.3747 0.6640 0.078 Uiso 1 1 calc R
N12 N 0.5325(9) 0.2603(17) 0.9847(7) 0.089(2) Uani 1 1 d U
H12 H 0.5037 0.2534 0.9991 0.107 Uiso 1 1 calc R
C8 C 0.5532(11) 0.190(2) 0.9601(8) 0.090(2) Uani 1 1 d U
H8 H 0.5383 0.1296 0.9556 0.108 Uiso 1 1 calc R
N6 N 0.5979(9) 0.2258(18) 0.9443(7) 0.091(2) Uani 1 1 d U
C11 C 0.5642(10) 0.344(2) 0.9833(8) 0.090(2) Uani 1 1 d U
H11 H 0.5584 0.4020 0.9962 0.108 Uiso 1 1 calc R
N13 N 0.6048(9) 0.3201(18) 0.9590(7) 0.090(2) Uani 1 1 d U
H13 H 0.6319 0.3575 0.9530 0.109 Uiso 1 1 calc R
N11 N 0.3755(8) 0.8717(15) 0.9392(6) 0.079(2) Uani 1 1 d U
H11A H 0.3673 0.9216 0.9530 0.094 Uiso 1 1 calc R
C17 C 0.4210(11) 0.8619(19) 0.9171(8) 0.0784(19) Uani 1 1 d U
H17 H 0.4490 0.9074 0.9139 0.094 Uiso 1 1 calc R
C15 C 0.3457(11) 0.7921(18) 0.9362(8) 0.079(2) Uani 1 1 d U
H15A H 0.3115 0.7815 0.9478 0.094 Uiso 1 1 calc R
N10 N 0.3718(9) 0.7309(15) 0.9144(6) 0.0787(19) Uani 1 1 d U
N7 N 0.8381(10) 0.2675(18) 0.8844(8) 0.097(2) Uani 1 1 d U
C38 C 0.8578(11) 0.179(2) 0.8923(9) 0.097(2) Uani 1 1 d U
H38 H 0.8565 0.1306 0.8719 0.116 Uiso 1 1 calc R
C24 C 0.7170(11) 0.211(2) 0.8501(9) 0.095(2) Uani 1 1 d U
H24A H 0.7295 0.1958 0.8806 0.114 Uiso 1 1 calc R
H24B H 0.7318 0.1612 0.8330 0.114 Uiso 1 1 calc R
C25 C 0.7426(11) 0.294(2) 0.8409(9) 0.096(2) Uani 1 1 d U
H25A H 0.7212 0.3429 0.8542 0.115 Uiso 1 1 calc R
H25B H 0.7324 0.3025 0.8096 0.115 Uiso 1 1 calc R
C26 C 0.8046(9) 0.3245(16) 0.8504(7) 0.097(2) Uani 1 1 d U
H26A H 0.8221 0.3199 0.8239 0.116 Uiso 1 1 calc RD
H26B H 0.8062 0.3903 0.8595 0.116 Uiso 1 1 calc RD
C22 C 0.6211(10) 0.2203(19) 0.8743(6) 0.094(2) Uani 1 1 d DU
H22A H 0.5820 0.2013 0.8621 0.112 Uiso 1 1 calc RD
H22B H 0.6197 0.2882 0.8787 0.112 Uiso 1 1 calc RD
C23 C 0.6544(9) 0.207(2) 0.8423(7) 0.095(2) Uani 1 1 d DU
H23A H 0.6418 0.2528 0.8197 0.114 Uiso 1 1 calc RD
H23B H 0.6442 0.1448 0.8298 0.114 Uiso 1 1 calc RD
C27 C 0.3860(9) 0.5613(15) 0.7555(7) 0.0717(17) Uani 1 1 d DU
H27A H 0.3538 0.5856 0.7690 0.086 Uiso 1 1 calc R
H27B H 0.4040 0.5120 0.7747 0.086 Uiso 1 1 calc R
C28 C 0.4587(11) 0.7316(18) 0.8726(8) 0.0778(18) Uani 1 1 d U
H28A H 0.4825 0.6835 0.8890 0.093 Uiso 1 1 calc R
H28B H 0.4843 0.7807 0.8645 0.093 Uiso 1 1 calc R
C29 C 0.4557(10) 0.6628(18) 0.7967(6) 0.0764(18) Uani 1 1 d DU
H29A H 0.4785 0.7174 0.7905 0.092 Uiso 1 1 calc R
H29B H 0.4830 0.6132 0.8072 0.092 Uiso 1 1 calc R
C30 C 0.4254(9) 0.6324(16) 0.7573(6) 0.0746(17) Uani 1 1 d DU
H30A H 0.4053 0.6871 0.7435 0.089 Uiso 1 1 calc R
H30B H 0.4541 0.6138 0.7391 0.089 Uiso 1 1 calc R
N15 N 0.8467(9) 0.3194(19) 0.9227(7) 0.097(2) Uani 1 1 d U
H15 H 0.8403 0.3786 0.9264 0.116 Uiso 1 1 calc R
Sr2 Sr 0.0000 0.06222(15) 0.7500 0.0360(5) Uani 1 2 d S
Sr3 Sr -0.02365(7) 0.54720(13) 0.87513(6) 0.0405(4) Uani 0.94 1 d PD
N5 N 0.4182(9) 0.7724(15) 0.9001(6) 0.0781(18) Uani 1 1 d U
C35 C 0.4251(10) 0.6882(18) 0.8321(7) 0.0774(18) Uani 1 1 d U
H35A H 0.4062 0.6316 0.8409 0.093 Uiso 1 1 calc R
H35B H 0.3946 0.7324 0.8209 0.093 Uiso 1 1 calc R
C36 C 0.6313(11) 0.181(2) 0.9156(7) 0.092(2) Uani 1 1 d DU
H36A H 0.6723 0.1866 0.9270 0.111 Uiso 1 1 calc R
H36B H 0.6216 0.1140 0.9137 0.111 Uiso 1 1 calc R
C31 C 0.8688(10) 0.251(2) 0.9541(8) 0.080(7) Uani 1 1 d U
H31 H 0.8755 0.2578 0.9843 0.095 Uiso 1 1 calc R
N14 N 0.8778(9) 0.1734(18) 0.9313(8) 0.097(3) Uani 1 1 d U
O77 O 0.0469(5) 0.5026(8) 0.9460(4) 0.054(2) Uani 1 1 d U
H77A H 0.0799 0.4781 0.9440 0.065 Uiso 1 1 d R
H77B H 0.0370 0.5129 0.9709 0.065 Uiso 1 1 d R
O74 O -0.1124(6) 0.4918(10) 0.8222(5) 0.081(4) Uani 1 1 d U
H74A H -0.1188 0.4443 0.8376 0.097 Uiso 1 1 d R
H74B H -0.1407 0.5300 0.8221 0.097 Uiso 1 1 d R
O75 O 0.9708(6) 0.9972(10) 0.0745(5) 0.077(5) Uani 1 1 d .
H75A H 0.9722 0.9402 0.0659 0.115 Uiso 1 1 d R
H75C H 1.0051 1.0192 0.0802 0.115 Uiso 1 1 d R
O78 O -0.0824(6) 0.0053(10) 0.7911(5) 0.069(4) Uani 1 1 d U
H78A H -0.1134 0.0372 0.7840 0.083 Uiso 1 1 d R
H78B H -0.0866 -0.0371 0.8098 0.083 Uiso 1 1 d R
O79 O 0.0397(7) 0.6932(10) 0.8937(5) 0.092(4) Uani 1 1 d U
H79A H 0.0220 0.7158 0.9136 0.110 Uiso 1 1 d R
H79B H 0.0556 0.7391 0.8821 0.110 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Mo Mo -1.6832 0.6857 '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
O4W O4W H4WA 0.0 1 .
O4W O4W H4WB 0.0 1 .
H4WA O4W H4WB 107.7 . .
O77 Cu2 O77 179.997(4) . 3_567
O77 Cu2 Sr3 39.5(3) . .
O77 Cu2 Sr3 140.5(3) 3_567 .
O77 Cu2 Sr3 140.5(3) . 3_567
O77 Cu2 Sr3 39.5(3) 3_567 3_567
Sr3 Cu2 Sr3 180.0 . 3_567
O77 Cu2 H77B 11.4 . .
O77 Cu2 H77B 168.6 3_567 .
Sr3 Cu2 H77B 47.3 . .
Sr3 Cu2 H77B 132.7 3_567 .
Mo3 O49 Sr3 142.6(5) . .
Sr3 O81 H81A 122.8 . .
Sr3 O81 H81B 78.0 . .
H81A O81 H81B 107.7 . .
H3WA O3W H3WB 107.7 . .
H1WA O1W H1WB 107.7 . .
H2WA O2W H2WB 107.7 . .
Sr2 O80 H80A 120.0 . .
Sr2 O80 H80B 120.0 . .
H80A O80 H80B 120.0 . .
O63 Mo1 O25 104.9(5) . .
O63 Mo1 O65 101.7(5) . .
O25 Mo1 O65 99.5(4) . .
O63 Mo1 O33 98.1(5) . .
O25 Mo1 O33 151.1(4) . .
O65 Mo1 O33 92.6(4) . .
O63 Mo1 O35 97.9(4) . .
O25 Mo1 O35 85.8(4) . .
O65 Mo1 O35 157.6(4) . .
O33 Mo1 O35 73.8(4) . .
O63 Mo1 O22 169.6(4) . .
O25 Mo1 O22 85.4(4) . .
O65 Mo1 O22 75.1(4) . .
O33 Mo1 O22 72.4(3) . .
O35 Mo1 O22 83.7(3) . .
O48 Mo2 O61 102.4(4) . .
O48 Mo2 O1 101.0(4) . .
O61 Mo2 O1 101.3(4) . .
O48 Mo2 O2 95.8(4) . .
O61 Mo2 O2 89.5(4) . .
O1 Mo2 O2 157.4(4) . .
O48 Mo2 O10 92.8(4) . .
O61 Mo2 O10 162.9(4) . .
O1 Mo2 O10 83.0(4) . .
O2 Mo2 O10 81.2(3) . .
O48 Mo2 O11 169.7(4) . .
O61 Mo2 O11 87.2(4) . .
O1 Mo2 O11 80.4(4) . .
O2 Mo2 O11 80.5(3) . .
O10 Mo2 O11 77.1(3) . .
O48 Mo2 Sr1 129.1(3) . .
O61 Mo2 Sr1 123.0(3) . .
O1 Mo2 Sr1 52.2(3) . .
O2 Mo2 Sr1 105.4(3) . .
O10 Mo2 Sr1 47.5(2) . .
O11 Mo2 Sr1 44.3(2) . .
O70 Mo3 O49 103.5(5) . .
O70 Mo3 O1 98.3(4) . .
O49 Mo3 O1 97.7(4) . .
O70 Mo3 O18 98.8(4) . .
O49 Mo3 O18 97.3(4) . .
O1 Mo3 O18 153.9(4) . .
O70 Mo3 O8 89.2(4) . .
O49 Mo3 O8 167.2(4) . .
O1 Mo3 O8 78.6(3) . .
O18 Mo3 O8 82.0(4) . .
O70 Mo3 O9 166.1(4) . .
O49 Mo3 O9 90.3(4) . .
O1 Mo3 O9 77.6(3) . .
O18 Mo3 O9 81.1(4) . .
O8 Mo3 O9 77.0(3) . .
O70 Mo3 Sr1 123.8(3) . .
O49 Mo3 Sr1 123.4(3) . .
O1 Mo3 Sr1 50.4(3) . .
O18 Mo3 Sr1 103.5(3) . .
O8 Mo3 Sr1 45.2(2) . .
O9 Mo3 Sr1 43.8(2) . .
O55 Mo4 O16 99.4(5) . .
O55 Mo4 O6 100.2(5) . .
O16 Mo4 O6 93.7(4) . .
O55 Mo4 O14 95.9(4) . .
O16 Mo4 O14 92.9(4) . .
O6 Mo4 O14 161.3(4) . .
O55 Mo4 O17 92.3(5) . .
O16 Mo4 O17 167.8(4) . .
O6 Mo4 O17 87.3(4) . .
O14 Mo4 O17 82.6(4) . .
O55 Mo4 O28 173.4(4) . .
O16 Mo4 O28 85.5(4) . .
O6 Mo4 O28 83.8(4) . .
O14 Mo4 O28 79.4(3) . .
O17 Mo4 O28 82.5(4) . .
O47 Mo5 O17 104.4(5) . .
O47 Mo5 O38 101.9(5) . .
O17 Mo5 O38 100.5(5) . .
O47 Mo5 O34 97.8(5) . .
O17 Mo5 O34 151.9(4) . .
O38 Mo5 O34 91.5(4) . .
O47 Mo5 O13 97.8(4) . .
O17 Mo5 O13 86.4(4) . .
O38 Mo5 O13 156.7(4) . .
O34 Mo5 O13 73.5(4) . .
O47 Mo5 O21 170.3(4) . .
O17 Mo5 O21 85.2(4) . .
O38 Mo5 O21 75.5(4) . .
O34 Mo5 O21 73.2(4) . .
O13 Mo5 O21 83.0(3) . .
O60 Mo6 O44 102.6(5) . .
O60 Mo6 O2 104.5(5) . .
O44 Mo6 O2 103.2(4) . .
O60 Mo6 O33 98.6(4) . .
O44 Mo6 O33 98.5(4) . .
O2 Mo6 O33 143.7(4) . .
O60 Mo6 O36 166.0(4) . .
O44 Mo6 O36 86.2(4) . .
O2 Mo6 O36 83.7(4) . .
O33 Mo6 O36 69.0(4) . .
O60 Mo6 O35 86.7(4) . .
O44 Mo6 O35 165.8(4) . .
O2 Mo6 O35 84.3(4) . .
O33 Mo6 O35 69.3(3) . .
O36 Mo6 O35 82.7(3) . .
O46 Mo7 O19 104.8(5) . .
O46 Mo7 O67 101.4(5) . .
O19 Mo7 O67 99.9(4) . .
O46 Mo7 O34 98.8(5) . .
O19 Mo7 O34 151.2(4) . .
O67 Mo7 O34 91.3(4) . .
O46 Mo7 O37 98.4(5) . .
O19 Mo7 O37 86.8(4) . .
O67 Mo7 O37 156.7(4) . .
O34 Mo7 O37 73.4(4) . .
O46 Mo7 O21 170.3(5) . .
O19 Mo7 O21 84.8(4) . .
O67 Mo7 O21 74.7(4) . .
O34 Mo7 O21 72.6(3) . .
O37 Mo7 O21 83.8(3) . .
O64 Mo8 O72 104.3(5) . .
O64 Mo8 O32 101.7(5) . .
O72 Mo8 O32 99.4(4) . .
O64 Mo8 O33 98.3(5) . .
O72 Mo8 O33 151.3(4) . .
O32 Mo8 O33 93.1(4) . .
O64 Mo8 O36 98.4(4) . .
O72 Mo8 O36 86.1(4) . .
O32 Mo8 O36 157.1(4) . .
O33 Mo8 O36 73.1(4) . .
O64 Mo8 O22 170.1(4) . .
O72 Mo8 O22 85.6(4) . .
O32 Mo8 O22 75.4(4) . .
O33 Mo8 O22 72.7(3) . .
O36 Mo8 O22 83.0(3) . .
O56 Mo9 O50 99.9(5) . .
O56 Mo9 O16 98.0(5) . .
O50 Mo9 O16 91.4(4) . .
O56 Mo9 O25 94.6(5) . .
O50 Mo9 O25 89.7(4) . .
O16 Mo9 O25 167.0(4) . .
O56 Mo9 O15 96.6(4) . .
O50 Mo9 O15 162.3(4) . .
O16 Mo9 O15 92.6(4) . .
O25 Mo9 O15 82.6(4) . .
O56 Mo9 O26 174.6(4) . .
O50 Mo9 O26 84.9(4) . .
O16 Mo9 O26 84.0(4) . .
O25 Mo9 O26 83.2(4) . .
O15 Mo9 O26 78.3(3) . .
O52 Mo10 O20 99.3(5) . .
O52 Mo10 O7 100.2(5) . .
O20 Mo10 O7 93.2(4) . .
O52 Mo10 O40 96.5(4) . .
O20 Mo10 O40 93.2(4) . .
O7 Mo10 O40 160.9(4) . .
O52 Mo10 O72 93.5(4) . .
O20 Mo10 O72 166.9(4) . .
O7 Mo10 O72 87.1(4) . .
O40 Mo10 O72 82.6(4) . .
O52 Mo10 O27 174.4(4) . .
O20 Mo10 O27 84.8(4) . .
O7 Mo10 O27 83.4(4) . .
O40 Mo10 O27 79.3(4) . .
O72 Mo10 O27 82.3(4) . .
O57 Mo11 O3 99.8(5) . .
O57 Mo11 O7 101.3(5) . .
O3 Mo11 O7 91.7(4) . .
O57 Mo11 O42 99.8(5) . .
O3 Mo11 O42 90.2(4) . .
O7 Mo11 O42 158.2(4) . .
O57 Mo11 O31 92.8(4) . .
O3 Mo11 O31 167.0(4) . .
O7 Mo11 O31 89.0(4) . .
O42 Mo11 O31 84.4(4) . .
O57 Mo11 O5 169.1(5) . .
O3 Mo11 O5 88.0(4) . .
O7 Mo11 O5 86.1(4) . .
O42 Mo11 O5 72.3(4) . .
O31 Mo11 O5 79.2(4) . .
O69 Mo12 O45 103.1(5) . .
O69 Mo12 O18 105.3(5) . .
O45 Mo12 O18 101.7(4) . .
O69 Mo12 O34 96.2(5) . .
O45 Mo12 O34 100.0(4) . .
O18 Mo12 O34 144.9(4) . .
O69 Mo12 O13 164.6(4) . .
O45 Mo12 O13 86.0(4) . .
O18 Mo12 O13 84.6(4) . .
O34 Mo12 O13 69.7(3) . .
O69 Mo12 O37 87.0(4) . .
O45 Mo12 O37 166.0(4) . .
O18 Mo12 O37 84.6(4) . .
O34 Mo12 O37 68.9(4) . .
O13 Mo12 O37 82.1(3) . .
O69 Mo12 Sr2 118.0(4) . .
O45 Mo12 Sr2 30.8(3) . .
O18 Mo12 Sr2 71.9(3) . .
O34 Mo12 Sr2 121.5(3) . .
O13 Mo12 Sr2 76.0(2) . .
O37 Mo12 Sr2 149.1(2) . .
O71 Mo13 O12 99.1(5) . .
O71 Mo13 O6 101.6(5) . .
O12 Mo13 O6 90.7(4) . .
O71 Mo13 O41 101.8(5) . .
O12 Mo13 O41 93.7(4) . .
O6 Mo13 O41 155.2(4) . .
O71 Mo13 O23 93.6(5) . .
O12 Mo13 O23 167.4(4) . .
O6 Mo13 O23 87.1(4) . .
O41 Mo13 O23 83.3(4) . .
O71 Mo13 O4 170.2(5) . .
O12 Mo13 O4 88.9(4) . .
O6 Mo13 O4 83.9(4) . .
O41 Mo13 O4 71.9(4) . .
O23 Mo13 O4 78.5(4) . .
O58 Mo14 O3 101.0(5) . .
O58 Mo14 O51 100.7(5) . .
O3 Mo14 O51 91.7(4) . .
O58 Mo14 O41 100.9(5) . .
O3 Mo14 O41 92.3(4) . .
O51 Mo14 O41 156.9(4) . .
O58 Mo14 O39 91.9(5) . .
O3 Mo14 O39 166.8(4) . .
O51 Mo14 O39 88.5(4) . .
O41 Mo14 O39 82.5(4) . .
O58 Mo14 O4 169.1(4) . .
O3 Mo14 O4 87.7(4) . .
O51 Mo14 O4 85.4(4) . .
O41 Mo14 O4 72.0(4) . .
O39 Mo14 O4 79.2(4) . .
O66 Mo16 O24 104.5(5) . .
O66 Mo16 O31 104.6(5) . .
O24 Mo16 O31 94.8(5) . .
O66 Mo16 O65 97.6(5) . .
O24 Mo16 O65 90.8(4) . .
O31 Mo16 O65 154.9(4) . .
O66 Mo16 O32 97.2(5) . .
O24 Mo16 O32 156.6(4) . .
O31 Mo16 O32 88.1(4) . .
O65 Mo16 O32 77.5(4) . .
O66 Mo16 O22 164.3(4) . .
O24 Mo16 O22 86.8(4) . .
O31 Mo16 O22 84.9(4) . .
O65 Mo16 O22 70.9(3) . .
O32 Mo16 O22 70.3(3) . .
O43 Mo15 O12 99.4(5) . .
O43 Mo15 O50 101.8(5) . .
O12 Mo15 O50 91.2(4) . .
O43 Mo15 O42 100.5(5) . .
O12 Mo15 O42 90.1(4) . .
O50 Mo15 O42 157.0(4) . .
O43 Mo15 O24 93.3(5) . .
O12 Mo15 O24 167.0(4) . .
O50 Mo15 O24 88.9(4) . .
O42 Mo15 O24 84.7(4) . .
O43 Mo15 O5 169.4(4) . .
O12 Mo15 O5 87.8(4) . .
O50 Mo15 O5 85.6(4) . .
O42 Mo15 O5 71.6(4) . .
O24 Mo15 O5 79.2(4) . .
O59 Mo18 O20 98.3(5) . .
O59 Mo18 O51 100.6(5) . .
O20 Mo18 O51 93.1(4) . .
O59 Mo18 O30 96.0(5) . .
O20 Mo18 O30 93.1(4) . .
O51 Mo18 O30 161.2(4) . .
O59 Mo18 O19 93.9(5) . .
O20 Mo18 O19 167.4(4) . .
O51 Mo18 O19 87.8(4) . .
O30 Mo18 O19 82.3(4) . .
O59 Mo18 O29 173.8(5) . .
O20 Mo18 O29 85.0(4) . .
O51 Mo18 O29 84.5(4) . .
O30 Mo18 O29 78.5(4) . .
O19 Mo18 O29 82.6(4) . .
O68 Mo17 O39 103.8(5) . .
O68 Mo17 O23 104.4(5) . .
O39 Mo17 O23 96.0(5) . .
O68 Mo17 O67 96.9(5) . .
O39 Mo17 O67 90.2(4) . .
O23 Mo17 O67 155.7(4) . .
O68 Mo17 O38 97.0(5) . .
O39 Mo17 O38 156.0(4) . .
O23 Mo17 O38 90.4(4) . .
O67 Mo17 O38 75.3(4) . .
O68 Mo17 O21 164.3(5) . .
O39 Mo17 O21 86.7(4) . .
O23 Mo17 O21 85.8(4) . .
O67 Mo17 O21 71.1(3) . .
O38 Mo17 O21 70.6(3) . .
O11 Sr1 O9 117.5(3) . .
O11 Sr1 O8 83.2(3) . .
O9 Sr1 O8 65.9(3) . .
O11 Sr1 O29 168.9(3) . .
O9 Sr1 O29 73.5(3) . .
O8 Sr1 O29 103.2(3) . .
O11 Sr1 O28 119.4(3) . .
O9 Sr1 O28 102.6(3) . .
O8 Sr1 O28 73.7(3) . .
O29 Sr1 O28 55.3(3) . .
O11 Sr1 O10 64.2(3) . .
O9 Sr1 O10 82.6(3) . .
O8 Sr1 O10 116.5(3) . .
O29 Sr1 O10 119.2(3) . .
O28 Sr1 O10 169.8(3) . .
O11 Sr1 O27 98.5(3) . .
O9 Sr1 O27 120.6(3) . .
O8 Sr1 O27 170.5(3) . .
O29 Sr1 O27 73.8(3) . .
O28 Sr1 O27 97.5(3) . .
O10 Sr1 O27 72.3(3) . .
O11 Sr1 O26 70.9(3) . .
O9 Sr1 O26 171.5(3) . .
O8 Sr1 O26 118.0(3) . .
O29 Sr1 O26 98.0(3) . .
O28 Sr1 O26 72.4(3) . .
O10 Sr1 O26 101.2(3) . .
O27 Sr1 O26 54.6(3) . .
O11 Sr1 O1 59.1(3) . .
O9 Sr1 O1 58.5(3) . .
O8 Sr1 O1 58.4(3) . .
O29 Sr1 O1 132.0(3) . .
O28 Sr1 O1 132.2(3) . .
O10 Sr1 O1 58.1(3) . .
O27 Sr1 O1 130.3(3) . .
O26 Sr1 O1 130.0(3) . .
O11 Sr1 P1 145.6(2) . .
O9 Sr1 P1 89.2(2) . .
O8 Sr1 P1 89.4(2) . .
O29 Sr1 P1 27.9(2) . .
O28 Sr1 P1 27.5(2) . .
O10 Sr1 P1 145.9(2) . .
O27 Sr1 P1 84.0(2) . .
O26 Sr1 P1 83.4(2) . .
O1 Sr1 P1 140.60(19) . .
O11 Sr1 P2 85.7(2) . .
O9 Sr1 P2 146.9(2) . .
O8 Sr1 P2 144.7(2) . .
O29 Sr1 P2 83.9(2) . .
O28 Sr1 P2 83.0(2) . .
O10 Sr1 P2 87.9(2) . .
O27 Sr1 P2 27.3(2) . .
O26 Sr1 P2 27.4(2) . .
O1 Sr1 P2 138.27(19) . .
P1 Sr1 P2 81.13(9) . .
O11 Sr1 Mo2 38.5(2) . .
O9 Sr1 Mo2 83.4(2) . .
O8 Sr1 Mo2 83.8(2) . .
O29 Sr1 Mo2 150.1(2) . .
O28 Sr1 Mo2 151.4(2) . .
O10 Sr1 Mo2 37.03(19) . .
O27 Sr1 Mo2 103.34(19) . .
O26 Sr1 Mo2 104.23(19) . .
O1 Sr1 Mo2 30.97(18) . .
P1 Sr1 Mo2 171.55(7) . .
P2 Sr1 Mo2 107.32(7) . .
O62 Cu1 O62 179.998(2) 3_557 .
O62 Cu1 O61 86.6(4) 3_557 .
O62 Cu1 O61 93.4(4) . .
O62 Cu1 O61 93.4(4) 3_557 3_557
O62 Cu1 O61 86.6(4) . 3_557
O61 Cu1 O61 179.997(2) . 3_557
O28 P1 O29 107.4(5) . .
O28 P1 O4 110.8(5) . .
O29 P1 O4 111.2(5) . .
O28 P1 O21 109.9(5) . .
O29 P1 O21 109.9(5) . .
O4 P1 O21 107.5(5) . .
O28 P1 Sr1 54.2(3) . .
O29 P1 Sr1 53.4(3) . .
O4 P1 Sr1 123.6(4) . .
O21 P1 Sr1 128.8(4) . .
O27 P2 O26 108.3(5) . .
O27 P2 O5 111.3(5) . .
O26 P2 O5 110.3(5) . .
O27 P2 O22 109.8(5) . .
O26 P2 O22 109.7(5) . .
O5 P2 O22 107.5(5) . .
O27 P2 Sr1 53.4(3) . .
O26 P2 Sr1 55.2(4) . .
O5 P2 Sr1 122.6(4) . .
O22 P2 Sr1 129.9(4) . .
O53 P3 O9 112.1(6) . .
O53 P3 O30 109.5(6) . .
O9 P3 O30 108.7(5) . .
O53 P3 O37 111.0(6) . .
O9 P3 O37 106.8(5) . .
O30 P3 O37 108.7(5) . .
O53 P3 Sr3 31.2(4) . .
O9 P3 Sr3 84.5(4) . .
O30 P3 Sr3 107.1(4) . .
O37 P3 Sr3 136.1(4) . .
O53 P3 Sr1 142.8(4) . .
O9 P3 Sr1 32.0(3) . .
O30 P3 Sr1 85.5(4) . .
O37 P3 Sr1 94.8(4) . .
Sr3 P3 Sr1 112.55(10) . .
O11 P4 O62 111.3(5) . .
O11 P4 O15 110.6(5) . .
O62 P4 O15 109.3(5) . .
O11 P4 O35 107.5(5) . .
O62 P4 O35 108.4(5) . .
O15 P4 O35 109.7(5) . .
O11 P4 Sr1 29.9(3) . .
O62 P4 Sr1 139.9(4) . .
O15 P4 Sr1 88.2(4) . .
O35 P4 Sr1 98.4(4) . .
O54 P5 O10 112.9(6) . .
O54 P5 O40 111.0(6) . .
O10 P5 O40 106.9(5) . .
O54 P5 O36 110.8(6) . .
O10 P5 O36 106.3(5) . .
O40 P5 O36 108.7(5) . .
O73 P6 O8 114.1(5) . .
O73 P6 O13 109.4(5) . .
O8 P6 O13 106.7(5) . .
O73 P6 O14 108.6(5) . .
O8 P6 O14 107.6(5) . .
O13 P6 O14 110.4(5) . .
Mo2 O1 Mo3 165.3(5) . .
Mo2 O1 Sr1 96.9(3) . .
Mo3 O1 Sr1 97.8(3) . .
Mo6 O2 Mo2 156.5(5) . .
P1 O4 Mo14 128.3(6) . .
P1 O4 Mo13 128.9(5) . .
Mo14 O4 Mo13 94.5(3) . .
P2 O5 Mo11 127.5(6) . .
P2 O5 Mo15 128.2(6) . .
Mo11 O5 Mo15 95.8(3) . .
Mo11 O3 Mo14 170.7(6) . .
P3 O9 Mo3 125.5(5) . .
P3 O9 Sr1 129.8(5) . .
Mo3 O9 Sr1 98.5(3) . .
P4 O11 Mo2 126.1(5) . .
P4 O11 Sr1 132.8(5) . .
Mo2 O11 Sr1 97.2(3) . .
P6 O8 Mo3 126.3(5) . .
P6 O8 Sr1 127.9(5) . .
Mo3 O8 Sr1 97.0(3) . .
P5 O10 Mo2 127.6(5) . .
P5 O10 Sr1 129.6(5) . .
Mo2 O10 Sr1 95.4(3) . .
Mo4 O6 Mo13 159.7(6) . .
Mo11 O7 Mo10 159.0(6) . .
Mo13 O12 Mo15 170.9(6) . .
P6 O13 Mo5 134.6(6) . .
P6 O13 Mo12 122.0(5) . .
Mo5 O13 Mo12 99.0(4) . .
P4 O15 Mo9 135.1(6) . .
P6 O14 Mo4 135.7(5) . .
Mo4 O16 Mo9 170.1(6) . .
Mo5 O17 Mo4 147.3(5) . .
Mo12 O18 Mo3 156.7(5) . .
Mo7 O19 Mo18 147.5(5) . .
Mo10 O20 Mo18 169.1(6) . .
P1 O21 Mo5 126.6(5) . .
P1 O21 Mo17 120.4(5) . .
Mo5 O21 Mo17 90.4(3) . .
P1 O21 Mo7 125.8(5) . .
Mo5 O21 Mo7 93.3(3) . .
Mo17 O21 Mo7 90.0(3) . .
P2 O22 Mo1 126.3(5) . .
P2 O22 Mo8 126.1(5) . .
Mo1 O22 Mo8 93.5(3) . .
P2 O22 Mo16 120.4(5) . .
Mo1 O22 Mo16 89.6(3) . .
Mo8 O22 Mo16 90.4(3) . .
Mo1 O25 Mo9 148.0(6) . .
Mo17 O23 Mo13 140.5(6) . .
Mo16 O24 Mo15 141.0(6) . .
P2 O27 Mo10 130.7(5) . .
P2 O27 Sr1 99.4(4) . .
Mo10 O27 Sr1 129.4(4) . .
P2 O26 Mo9 131.2(5) . .
P2 O26 Sr1 97.4(4) . .
Mo9 O26 Sr1 131.1(4) . .
P1 O28 Mo4 130.9(5) . .
P1 O28 Sr1 98.3(4) . .
Mo4 O28 Sr1 130.6(4) . .
P1 O29 Mo18 130.5(5) . .
P1 O29 Sr1 98.7(4) . .
Mo18 O29 Sr1 130.5(4) . .
P3 O30 Mo18 137.6(6) . .
Mo8 O32 Mo16 123.3(5) . .
Mo8 O33 Mo6 110.9(4) . .
Mo8 O33 Mo1 117.2(4) . .
Mo6 O33 Mo1 110.9(4) . .
Mo16 O31 Mo11 141.1(6) . .
Mo7 O34 Mo12 111.2(5) . .
Mo7 O34 Mo5 117.1(5) . .
Mo12 O34 Mo5 110.3(4) . .
P4 O35 Mo1 137.3(6) . .
P4 O35 Mo6 121.8(5) . .
Mo1 O35 Mo6 99.2(4) . .
P5 O36 Mo8 135.3(6) . .
P5 O36 Mo6 120.4(5) . .
Mo8 O36 Mo6 99.6(4) . .
P5 O40 Mo10 137.1(6) . .
Mo5 O38 Mo17 122.3(5) . .
P3 O37 Mo7 135.9(6) . .
P3 O37 Mo12 121.6(5) . .
Mo7 O37 Mo12 99.8(4) . .
Mo17 O39 Mo14 139.5(6) . .
Mo15 O42 Mo11 120.3(5) . .
Mo13 O41 Mo14 121.5(5) . .
Mo6 O44 Sr3 129.9(5) . 3_567
Mo12 O45 Sr2 129.6(5) . .
Mo15 O50 Mo9 156.9(6) . .
Mo18 O51 Mo14 158.4(6) . .
P3 O53 Sr3 131.1(6) . .
P5 O54 Sr3 146.3(6) . 3_567
Mo2 O61 Cu1 139.4(5) . .
P4 O62 Cu1 126.1(5) . .
Mo1 O65 Mo16 123.5(5) . .
Mo7 O67 Mo17 123.1(5) . .
Mo8 O72 Mo10 147.7(5) . .
P6 O73 Sr2 143.6(6) . .
C2 N4 N8 109.6(17) . .
C2 N4 C4 125(2) . .
N8 N4 C4 125.3(17) . .
C6 N8 N4 107.0(18) . .
C6 N8 H8A 126.5 . .
N4 N8 H8A 126.5 . .
N4 C4 C27 112.4(18) . .
N4 C4 H4A 109.1 . .
C27 C4 H4A 109.1 . .
N4 C4 H4B 109.1 . .
C27 C4 H4B 109.1 . .
H4A C4 H4B 107.9 . .
C2 N9 C6 110.3(18) . .
C2 N9 H9 124.9 . .
C6 N9 H9 124.9 . .
N4 C2 N9 107(2) . .
N4 C2 H2 126.6 . .
N9 C2 H2 126.6 . .
N8 C6 N9 106.3(19) . .
N8 C6 H6 126.9 . .
N9 C6 H6 126.9 . .
C8 N12 C11 111(2) . .
C8 N12 H12 124.4 . .
C11 N12 H12 124.4 . .
N6 C8 N12 107(3) . .
N6 C8 H8 126.5 . .
N12 C8 H8 126.5 . .
C8 N6 N13 108(2) . .
C8 N6 C36 127(3) . .
N13 N6 C36 125(2) . .
N13 C11 N12 103(3) . .
N13 C11 H11 128.5 . .
N12 C11 H11 128.5 . .
C11 N13 N6 111(2) . .
C11 N13 H13 124.4 . .
N6 N13 H13 124.4 . .
C15 N11 C17 109(2) . .
C15 N11 H11A 125.7 . .
C17 N11 H11A 125.7 . .
N11 C17 N5 107(2) . .
N11 C17 H17 126.5 . .
N5 C17 H17 126.5 . .
N10 C15 N11 109(2) . .
N10 C15 H15A 125.5 . .
N11 C15 H15A 125.5 . .
C15 N10 N5 109(2) . .
C38 N7 N15 109(2) . .
C38 N7 C26 141(3) . .
N15 N7 C26 109(2) . .
N14 C38 N7 108(3) . .
N14 C38 H38 125.9 . .
N7 C38 H38 125.9 . .
C25 C24 C23 117(3) . .
C25 C24 H24A 108.0 . .
C23 C24 H24A 108.0 . .
C25 C24 H24B 108.0 . .
C23 C24 H24B 108.0 . .
H24A C24 H24B 107.2 . .
C24 C25 C26 130(2) . .
C24 C25 H25A 104.8 . .
C26 C25 H25A 104.8 . .
C24 C25 H25B 104.8 . .
C26 C25 H25B 104.8 . .
H25A C25 H25B 105.8 . .
N7 C26 C25 112.7(19) . .
N7 C26 H26A 109.0 . .
C25 C26 H26A 109.0 . .
N7 C26 H26B 109.0 . .
C25 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
C23 C22 C36 125(2) . .
C23 C22 H22A 106.0 . .
C36 C22 H22A 106.0 . .
C23 C22 H22B 106.0 . .
C36 C22 H22B 106.0 . .
H22A C22 H22B 106.3 . .
C22 C23 C24 123(2) . .
C22 C23 H23A 106.6 . .
C24 C23 H23A 106.6 . .
C22 C23 H23B 106.6 . .
C24 C23 H23B 106.6 . .
H23A C23 H23B 106.6 . .
C30 C27 C4 124.9(19) . .
C30 C27 H27A 106.1 . .
C4 C27 H27A 106.1 . .
C30 C27 H27B 106.1 . .
C4 C27 H27B 106.1 . .
H27A C27 H27B 106.3 . .
N5 C28 C35 110(2) . .
N5 C28 H28A 109.7 . .
C35 C28 H28A 109.7 . .
N5 C28 H28B 109.7 . .
C35 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
C30 C29 C35 120(2) . .
C30 C29 H29A 107.2 . .
C35 C29 H29A 107.2 . .
C30 C29 H29B 107.2 . .
C35 C29 H29B 107.2 . .
H29A C29 H29B 106.9 . .
C27 C30 C29 121(2) . .
C27 C30 H30A 107.0 . .
C29 C30 H30A 107.0 . .
C27 C30 H30B 107.0 . .
C29 C30 H30B 107.0 . .
H30A C30 H30B 106.7 . .
N7 N15 C31 103(2) . .
N7 N15 H15 128.7 . .
C31 N15 H15 128.7 . .
O73 Sr2 O73 173.9(5) . 2_556
O73 Sr2 O80 87.0(2) . .
O73 Sr2 O80 87.0(2) 2_556 .
O73 Sr2 O78 90.4(4) . .
O73 Sr2 O78 87.7(4) 2_556 .
O80 Sr2 O78 71.8(3) . .
O73 Sr2 O78 87.7(4) . 2_556
O73 Sr2 O78 90.4(4) 2_556 2_556
O80 Sr2 O78 71.8(3) . 2_556
O78 Sr2 O78 143.6(6) . 2_556
O73 Sr2 O45 106.6(3) . 2_556
O73 Sr2 O45 78.1(3) 2_556 2_556
O80 Sr2 O45 139.5(2) . 2_556
O78 Sr2 O45 70.2(4) . 2_556
O78 Sr2 O45 144.4(4) 2_556 2_556
O73 Sr2 O45 78.1(3) . .
O73 Sr2 O45 106.6(3) 2_556 .
O80 Sr2 O45 139.5(2) . .
O78 Sr2 O45 144.4(4) . .
O78 Sr2 O45 70.2(4) 2_556 .
O45 Sr2 O45 80.9(4) 2_556 .
O73 Sr2 Mo12 65.8(2) . .
O73 Sr2 Mo12 119.8(2) 2_556 .
O80 Sr2 Mo12 145.49(3) . .
O78 Sr2 Mo12 126.1(3) . .
O78 Sr2 Mo12 85.7(3) 2_556 .
O45 Sr2 Mo12 71.8(2) 2_556 .
O45 Sr2 Mo12 19.6(2) . .
O73 Sr2 Mo12 119.8(2) . 2_556
O73 Sr2 Mo12 65.8(2) 2_556 2_556
O80 Sr2 Mo12 145.49(3) . 2_556
O78 Sr2 Mo12 85.7(3) . 2_556
O78 Sr2 Mo12 126.1(3) 2_556 2_556
O45 Sr2 Mo12 19.6(2) 2_556 2_556
O45 Sr2 Mo12 71.8(2) . 2_556
Mo12 Sr2 Mo12 69.01(5) . 2_556
O54 Sr3 O79 99.7(5) 3_567 1
O54 Sr3 O79 99.7(5) 3_567 .
O79 Sr3 O79 0.0(8) 1 .
O54 Sr3 O53 150.2(3) 3_567 .
O79 Sr3 O53 77.7(4) 1 .
O79 Sr3 O53 77.7(4) . .
O54 Sr3 O74 90.6(4) 3_567 .
O79 Sr3 O74 140.8(5) 1 .
O79 Sr3 O74 140.8(5) . .
O53 Sr3 O74 110.3(4) . .
O54 Sr3 O49 92.9(3) 3_567 .
O79 Sr3 O49 144.0(4) 1 .
O79 Sr3 O49 144.0(4) . .
O53 Sr3 O49 74.8(3) . .
O74 Sr3 O49 71.8(4) . .
O54 Sr3 O77 74.0(4) 3_567 .
O79 Sr3 O77 74.7(5) 1 .
O79 Sr3 O77 74.7(5) . .
O53 Sr3 O77 76.8(4) . .
O74 Sr3 O77 144.1(4) . .
O49 Sr3 O77 76.8(3) . .
O54 Sr3 O81 151.3(8) 3_567 .
O79 Sr3 O81 91.3(8) 1 .
O79 Sr3 O81 91.3(8) . .
O53 Sr3 O81 58.0(7) . .
O74 Sr3 O81 65.1(8) . .
O49 Sr3 O81 93.4(7) . .
O77 Sr3 O81 134.7(8) . .
O54 Sr3 O44 76.1(3) 3_567 3_567
O79 Sr3 O44 73.2(4) 1 3_567
O79 Sr3 O44 73.2(4) . 3_567
O53 Sr3 O44 129.3(3) . 3_567
O74 Sr3 O44 72.9(4) . 3_567
O49 Sr3 O44 142.8(3) . 3_567
O77 Sr3 O44 130.9(3) . 3_567
O81 Sr3 O44 82.0(7) . 3_567
O54 Sr3 P3 132.9(3) 3_567 .
O79 Sr3 P3 81.5(4) 1 .
O79 Sr3 P3 81.5(4) . .
O53 Sr3 P3 17.7(2) . .
O74 Sr3 P3 118.0(3) . .
O49 Sr3 P3 65.5(2) . .
O77 Sr3 P3 60.9(3) . .
O81 Sr3 P3 74.7(7) . .
O44 Sr3 P3 145.0(2) 3_567 .
O54 Sr3 Cu2 42.9(2) 3_567 .
O79 Sr3 Cu2 85.4(4) 1 .
O79 Sr3 Cu2 85.4(4) . .
O53 Sr3 Cu2 107.6(2) . .
O74 Sr3 Cu2 124.7(4) . .
O49 Sr3 Cu2 81.2(2) . .
O77 Sr3 Cu2 31.1(3) . .
O81 Sr3 Cu2 165.6(7) . .
O44 Sr3 Cu2 110.3(2) 3_567 .
P3 Sr3 Cu2 90.91(7) . .
O54 Sr3 H81B 133.4 3_567 .
O79 Sr3 H81B 104.1 1 .
O79 Sr3 H81B 104.1 . .
O53 Sr3 H81B 74.8 . .
O74 Sr3 H81B 47.1 . .
O49 Sr3 H81B 90.7 . .
O77 Sr3 H81B 151.1 . .
O81 Sr3 H81B 18.7 . .
O44 Sr3 H81B 73.4 3_567 .
P3 Sr3 H81B 90.3 . .
Cu2 Sr3 H81B 170.5 . .
O54 Sr3 H74A 80.6 3_567 .
O79 Sr3 H74A 157.2 1 .
O79 Sr3 H74A 157.2 . .
O53 Sr3 H74A 113.2 . .
O74 Sr3 H74A 17.9 . .
O49 Sr3 H74A 58.0 . .
O77 Sr3 H74A 126.3 . .
O81 Sr3 H74A 79.2 . .
O44 Sr3 H74A 85.0 3_567 .
P3 Sr3 H74A 115.1 . .
Cu2 Sr3 H74A 108.5 . .
H81B Sr3 H74A 62.5 . .
O54 Sr3 H79A 82.5 3_567 .
O79 Sr3 H79A 17.5 1 .
O79 Sr3 H79A 17.5 . .
O53 Sr3 H79A 94.0 . .
O74 Sr3 H79A 138.7 . .
O49 Sr3 H79A 148.9 . .
O77 Sr3 H79A 72.3 . .
O81 Sr3 H79A 105.3 . .
O44 Sr3 H79A 65.9 3_567 .
P3 Sr3 H79A 95.3 . .
Cu2 Sr3 H79A 74.5 . .
H81B Sr3 H79A 114.8 . .
H74A Sr3 H79A 149.1 . .
N10 N5 C17 106(2) . .
N10 N5 C28 129(2) . .
C17 N5 C28 126(2) . .
C29 C35 C28 119(2) . .
C29 C35 H35A 107.6 . .
C28 C35 H35A 107.6 . .
C29 C35 H35B 107.6 . .
C28 C35 H35B 107.6 . .
H35A C35 H35B 107.0 . .
C22 C36 N6 111(2) . .
C22 C36 H36A 109.4 . .
N6 C36 H36A 109.4 . .
C22 C36 H36B 109.4 . .
N6 C36 H36B 109.4 . .
H36A C36 H36B 108.0 . .
N14 C31 N15 105(2) . .
N14 C31 H31 127.4 . .
N15 C31 H31 127.4 . .
C38 N14 C31 114(3) . .
Cu2 O77 Sr3 109.5(5) . .
Cu2 O77 H77A 128.2 . .
Sr3 O77 H77A 120.0 . .
Cu2 O77 H77B 18.2 . .
Sr3 O77 H77B 120.0 . .
H77A O77 H77B 120.0 . .
Sr3 O74 H74A 94.2 . .
Sr3 O74 H74B 111.1 . .
H74A O74 H74B 107.7 . .
H75A O75 H75C 109.5 . .
Sr2 O78 H78A 111.7 . .
Sr2 O78 H78B 136.4 . .
H78A O78 H78B 111.8 . .
O79 O79 Sr3 0(10) 1 .
O79 O79 H79A 0.0 1 .
Sr3 O79 H79A 98.2 . .
O79 O79 H79B 0.0 1 .
Sr3 O79 H79B 142.5 . .
H79A O79 H79B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4W O4W 0.00(12) 1
O4W H4WA 0.8500 .
O4W H4WB 0.8501 .
Cu2 O77 2.123(13) .
Cu2 O77 2.123(13) 3_567
Cu2 Sr3 3.8808(18) .
Cu2 Sr3 3.8808(18) 3_567
Cu2 H77B 1.3421 .
O49 Mo3 1.720(10) .
O49 Sr3 2.599(10) .
O81 Sr3 2.636(13) .
O81 H81A 0.8500 .
O81 H81B 0.8502 .
O3W H3WA 0.8500 .
O3W H3WB 0.8502 .
O1W H1WA 0.8501 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8501 .
O80 Sr2 2.53(2) .
O80 H80A 0.8499 .
O80 H80B 0.8499 .
Mo1 O63 1.685(10) .
Mo1 O25 1.782(10) .
Mo1 O65 1.817(9) .
Mo1 O33 2.064(10) .
Mo1 O35 2.115(9) .
Mo1 O22 2.406(10) .
Mo2 O48 1.696(9) .
Mo2 O61 1.735(9) .
Mo2 O1 1.855(9) .
Mo2 O2 2.026(9) .
Mo2 O10 2.165(9) .
Mo2 O11 2.244(9) .
Mo2 Sr1 3.5786(16) .
Mo3 O70 1.691(10) .
Mo3 O1 1.947(9) .
Mo3 O18 1.967(9) .
Mo3 O8 2.258(9) .
Mo3 O9 2.266(9) .
Mo3 Sr1 3.6589(16) .
Mo4 O55 1.683(10) .
Mo4 O16 1.837(9) .
Mo4 O6 1.889(9) .
Mo4 O14 2.027(9) .
Mo4 O17 2.057(10) .
Mo4 O28 2.206(9) .
Mo5 O47 1.691(10) .
Mo5 O17 1.775(10) .
Mo5 O38 1.797(10) .
Mo5 O34 2.063(10) .
Mo5 O13 2.131(9) .
Mo5 O21 2.394(9) .
Mo6 O60 1.714(10) .
Mo6 O44 1.721(10) .
Mo6 O2 1.811(9) .
Mo6 O33 2.055(9) .
Mo6 O36 2.304(9) .
Mo6 O35 2.334(9) .
Mo7 O46 1.690(11) .
Mo7 O19 1.777(9) .
Mo7 O67 1.812(10) .
Mo7 O34 2.047(10) .
Mo7 O37 2.110(9) .
Mo7 O21 2.429(10) .
Mo8 O64 1.685(10) .
Mo8 O72 1.767(10) .
Mo8 O32 1.800(10) .
Mo8 O33 2.045(10) .
Mo8 O36 2.114(9) .
Mo8 O22 2.406(9) .
Mo9 O56 1.681(10) .
Mo9 O50 1.899(9) .
Mo9 O16 1.899(9) .
Mo9 O25 2.019(9) .
Mo9 O15 2.044(9) .
Mo9 O26 2.195(9) .
Mo10 O52 1.696(10) .
Mo10 O20 1.865(9) .
Mo10 O7 1.890(10) .
Mo10 O40 2.021(9) .
Mo10 O72 2.047(9) .
Mo10 O27 2.225(9) .
Mo11 O57 1.690(10) .
Mo11 O3 1.870(10) .
Mo11 O7 1.880(10) .
Mo11 O42 1.955(11) .
Mo11 O31 2.063(10) .
Mo11 O5 2.256(9) .
Mo12 O69 1.703(10) .
Mo12 O45 1.719(10) .
Mo12 O18 1.831(9) .
Mo12 O34 2.060(10) .
Mo12 O13 2.317(9) .
Mo12 O37 2.317(9) .
Mo12 Sr2 3.952(2) .
Mo13 O71 1.685(11) .
Mo13 O12 1.871(10) .
Mo13 O6 1.901(10) .
Mo13 O41 1.913(10) .
Mo13 O23 2.077(10) .
Mo13 O4 2.291(10) .
Mo14 O58 1.687(11) .
Mo14 O3 1.877(10) .
Mo14 O51 1.897(10) .
Mo14 O41 1.928(11) .
Mo14 O39 2.098(10) .
Mo14 O4 2.273(9) .
Mo16 O66 1.704(10) .
Mo16 O24 1.802(10) .
Mo16 O31 1.815(10) .
Mo16 O65 2.049(10) .
Mo16 O32 2.091(10) .
Mo16 O22 2.427(9) .
Mo15 O43 1.676(10) .
Mo15 O12 1.891(10) .
Mo15 O50 1.893(9) .
Mo15 O42 1.943(10) .
Mo15 O24 2.066(10) .
Mo15 O5 2.299(10) .
Mo18 O59 1.672(10) .
Mo18 O20 1.870(9) .
Mo18 O51 1.873(10) .
Mo18 O30 2.032(10) .
Mo18 O19 2.050(9) .
Mo18 O29 2.201(9) .
Mo17 O68 1.688(10) .
Mo17 O39 1.789(10) .
Mo17 O23 1.792(11) .
Mo17 O67 2.076(11) .
Mo17 O38 2.087(10) .
Mo17 O21 2.406(9) .
Sr1 O11 2.520(9) .
Sr1 O9 2.558(9) .
Sr1 O8 2.616(9) .
Sr1 O29 2.622(9) .
Sr1 O28 2.646(9) .
Sr1 O10 2.652(9) .
Sr1 O27 2.661(9) .
Sr1 O26 2.709(9) .
Sr1 O1 2.846(9) .
Sr1 P1 3.228(3) .
Sr1 P2 3.272(3) .
Cu1 O62 1.942(9) 3_557
Cu1 O62 1.942(9) .
Cu1 O61 1.984(9) .
Cu1 O61 1.984(9) 3_557
P1 O28 1.508(9) .
P1 O29 1.527(10) .
P1 O4 1.529(10) .
P1 O21 1.575(9) .
P2 O27 1.518(10) .
P2 O26 1.518(9) .
P2 O5 1.548(10) .
P2 O22 1.579(9) .
P3 O53 1.496(10) .
P3 O9 1.516(10) .
P3 O30 1.539(10) .
P3 O37 1.589(10) .
P3 Sr3 3.711(4) .
P4 O11 1.506(9) .
P4 O62 1.528(9) .
P4 O15 1.532(10) .
P4 O35 1.566(9) .
P5 O54 1.492(10) .
P5 O10 1.535(9) .
P5 O40 1.548(10) .
P5 O36 1.585(10) .
P6 O73 1.504(9) .
P6 O8 1.524(9) .
P6 O13 1.563(10) .
P6 O14 1.568(9) .
O44 Sr3 2.752(10) 3_567
O45 Sr2 2.627(10) .
O53 Sr3 2.552(10) .
O54 Sr3 2.485(10) 3_567
O73 Sr2 2.478(9) .
N4 C2 1.32(3) .
N4 N8 1.40(2) .
N4 C4 1.46(3) .
N8 C6 1.34(2) .
N8 H8A 0.8600 .
C4 C27 1.58(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
N9 C2 1.35(2) .
N9 C6 1.38(3) .
N9 H9 0.8600 .
C2 H2 0.9300 .
C6 H6 0.9300 .
N12 C8 1.37(3) .
N12 C11 1.39(3) .
N12 H12 0.8600 .
C8 N6 1.31(3) .
C8 H8 0.9300 .
N6 N13 1.41(3) .
N6 C36 1.41(3) .
C11 N13 1.33(3) .
C11 H11 0.9300 .
N13 H13 0.8600 .
N11 C15 1.31(3) .
N11 C17 1.35(3) .
N11 H11A 0.8600 .
C17 N5 1.37(3) .
C17 H17 0.9300 .
C15 N10 1.30(3) .
C15 H15A 0.9300 .
N10 N5 1.36(3) .
N7 C38 1.34(3) .
N7 N15 1.38(3) .
N7 C26 1.46(3) .
C38 N14 1.23(3) .
C38 H38 0.9300 .
C24 C25 1.37(4) .
C24 C23 1.44(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.49(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C22 C23 1.356(9) .
C22 C36 1.381(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C27 C30 1.355(13) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 N5 1.47(3) .
C28 C35 1.51(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.384(13) .
C29 C35 1.44(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
N15 C31 1.42(3) .
N15 H15 0.8600 .
Sr2 O73 2.478(9) 2_556
Sr2 O78 2.572(13) .
Sr2 O78 2.573(13) 2_556
Sr2 O45 2.627(10) 2_556
Sr2 Mo12 3.952(2) 2_556
Sr3 O54 2.485(10) 3_567
Sr3 O79 2.549(15) 1
Sr3 O79 2.549(15) .
Sr3 O74 2.562(13) .
Sr3 O77 2.617(12) .
Sr3 O44 2.752(10) 3_567
Sr3 H81B 2.5962 .
Sr3 H74A 2.7576 .
Sr3 H79A 2.8004 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C31 N14 1.33(3) .
C31 H31 0.9300 .
O77 H77A 0.8500 .
O77 H77B 0.8499 .
O74 H74A 0.8500 .
O74 H74B 0.8500 .
O75 H75A 0.8500 .
O75 H75C 0.8500 .
O78 H78A 0.8500 .
O78 H78B 0.8501 .
O79 O79 0.00(5) 1
O79 H79A 0.8500 .
O79 H79B 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4W H4WA O77 0.85 2.47 3.096(18) 130.9 3_666
O4W H4WB O79 0.85 2.11 2.95(4) 168.3 3_666
O81 H81A O81 0.85 2.29 2.74(3) 113.0 2_556
O81 H81A O69 0.85 2.52 2.95(3) 112.4 2_556
O3W H3WB O73 0.85 1.92 2.69(2) 150.1 1_565
O3W H3WA O2W 0.85 2.72 2.88(5) 91.9 3_666
O3W H3WA O75 0.85 2.28 2.96(4) 137.8 3_676
O2W H2WA O15 0.85 2.61 3.03(2) 112.0 3_656
O2W H2WB O75 0.85 2.16 2.84(3) 136.5 1_545
O2W H2WB O14 0.85 2.61 2.988(13) 108.0 3_656
O2W H2WA O4W 0.85 2.95 3.345(18) 110.7 .
N8 H8A O68 0.86 2.38 3.07(2) 138.2 .
N9 H9 O58 0.86 2.14 2.766(19) 129.3 2_656
N9 H9 O57 0.86 2.15 2.89(2) 143.6 4_565
N12 H12 O42 0.86 1.88 2.74(2) 174.5 .
N13 H13 O52 0.86 2.39 3.21(2) 157.5 3_667
N11 H11A O50 0.86 2.47 3.30(2) 163.4 1_565
N15 H15 O40 0.86 2.60 3.41(3) 157.0 3_667
O77 H77A O9 0.85 2.37 2.956(15) 126.9 .
O77 H77B O48 0.85 2.45 3.000(15) 122.9 3_567
O74 H74A O49 0.85 2.60 3.027(17) 112.2 .
O74 H74B O64 0.85 2.13 2.963(17) 165.9 3_567
O75 H75A O61 0.85 2.52 3.173(18) 134.4 3_666
O75 H75C O62 0.85 2.32 2.900(16) 125.3 1_664
O78 H78A O47 0.85 2.03 2.882(17) 174.3 2_556
O78 H78B O60 0.85 2.00 2.832(16) 164.9 3_557
O79 H79A O2 0.85 2.33 3.104(19) 152.1 3_567
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 0.500 0.128 0.250 578.5 50.7
2 0.500 -0.128 0.750 578.9 50.3
