#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/97/7019749.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_7019749
loop_
_publ_author_name
'Yu, Kai'
'Zhou, Bai-Bin'
'Yu, Yang'
'Su, Zhan-Hua'
'Wang, Hai-Yan'
'Wang, Chun-Mei'
'Wang, Chun-Xiao'
_publ_section_title
;
 Influence of pH and organic ligands on the supramolecular network based
 on molybdenum phosphate/strontium chemistry.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10014
_journal_page_last               10020
_journal_paper_doi               10.1039/c2dt30393k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'2(Cu H9 Mo6 O34 P4 Sr), 2(C10 H8 N2), 5(H2 O)'
_chemical_formula_sum            'C20 H44 Cu2 Mo12 N4 O73 P8 Sr2'
_chemical_formula_weight         3209.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.9430(10)
_cell_angle_beta                 106.5540(10)
_cell_angle_gamma                109.1430(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8647(5)
_cell_length_b                   13.5173(6)
_cell_length_c                   14.0342(6)
_cell_measurement_reflns_used    6402
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.54
_cell_volume                     1844.96(14)
_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_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0099
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12870
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    4.268
_exptl_absorpt_correction_T_max  0.044
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.889
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1534.0
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0293P)²+10.4238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                6154
_reflns_number_total             6307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30393k.txt
_cod_data_source_block           yk109_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H44 Cu2 Mo12 N4 O73 P8 Sr2 '
_cod_database_code               7019749
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 1.2633(6) 0.5480(5) 0.3678(6) 0.0597(18) Uani 1 1 d .
C1 C 1.1995(7) 0.4700(6) 0.2632(7) 0.0514(18) Uani 1 1 d .
H1 H 1.2462 0.4476 0.2254 0.062 Uiso 1 1 calc R
Mo1 Mo 0.21127(4) -0.12142(3) 0.39504(3) 0.01256(9) Uani 1 1 d .
Mo2 Mo -0.10576(4) 0.14575(3) 0.32064(3) 0.01211(9) Uani 1 1 d .
Mo3 Mo -0.26390(4) -0.15740(3) 0.20517(3) 0.01271(9) Uani 1 1 d .
Mo4 Mo 0.33031(4) 0.10291(3) 0.47904(3) 0.01243(9) Uani 1 1 d .
Mo5 Mo 0.14577(4) 0.25512(3) 0.43252(3) 0.01258(9) Uani 1 1 d .
Mo6 Mo -0.13180(4) -0.27215(3) 0.23911(3) 0.01379(9) Uani 1 1 d .
Sr1 Sr 0.32103(4) 0.01210(4) 0.17920(4) 0.02105(11) Uani 1 1 d .
Cu1 Cu 0.0000 0.0000 0.5000 0.01883(18) Uani 1 2 d S
Cu2 Cu 0.0000 0.0000 0.0000 0.02256(19) Uani 1 2 d S
P1 P 0.04902(11) -0.01602(9) 0.23892(9) 0.0107(2) Uani 1 1 d .
P2 P 0.39742(11) 0.28752(10) 0.36876(10) 0.0159(2) Uani 1 1 d .
P3 P 0.28757(11) 0.00908(10) -0.05655(9) 0.0147(2) Uani 1 1 d .
P4 P 0.07621(13) -0.31798(11) 0.14186(10) 0.0198(3) Uani 1 1 d .
O1 O -0.1394(3) -0.1420(3) 0.3440(2) 0.0134(6) Uani 1 1 d .
O2 O 0.1765(3) -0.0037(3) 0.4879(2) 0.0129(6) Uani 1 1 d .
O3 O 0.0483(3) -0.1202(3) 0.2639(2) 0.0131(6) Uani 1 1 d .
O4 O 0.1625(3) 0.0948(3) 0.3371(2) 0.0136(6) Uani 1 1 d .
O5 O 0.0096(3) 0.1346(3) 0.4463(2) 0.0132(6) Uani 1 1 d .
O6 O 0.3235(3) -0.0148(3) 0.3558(3) 0.0164(7) Uani 1 1 d .
O7 O 0.0702(3) -0.0327(3) 0.1347(2) 0.0167(7) Uani 1 1 d .
O8 O -0.0810(3) -0.0106(3) 0.2282(2) 0.0120(6) Uani 1 1 d .
O9 O 0.3377(3) 0.1190(3) -0.0762(3) 0.0185(7) Uani 1 1 d .
O10 O -0.2574(3) -0.0023(3) 0.3040(2) 0.0151(6) Uani 1 1 d .
O11 O 0.2809(3) 0.2325(3) 0.5496(2) 0.0151(6) Uani 1 1 d .
O12 O 0.4346(3) 0.2197(3) 0.4330(3) 0.0220(7) Uani 1 1 d .
O13 O 0.0312(3) -0.2435(3) 0.3725(3) 0.0158(6) Uani 1 1 d .
O14 O 0.2315(3) -0.0986(3) -0.1646(3) 0.0194(7) Uani 1 1 d .
O15 O 0.0336(3) 0.2276(3) 0.2874(3) 0.0165(7) Uani 1 1 d .
O16 O -0.2152(3) -0.2533(3) 0.1100(3) 0.0185(7) Uani 1 1 d .
O17 O 0.1587(3) 0.3782(3) 0.5182(3) 0.0225(7) Uani 1 1 d .
O18 O 0.1895(3) -0.2473(3) 0.2558(3) 0.0216(7) Uani 1 1 d .
O19 O 0.1915(3) 0.0064(3) -0.0042(3) 0.0205(7) Uani 1 1 d .
O20 O -0.2457(3) -0.3882(3) 0.2347(3) 0.0258(8) Uani 1 1 d .
O21 O 0.3010(3) 0.3287(3) 0.3982(3) 0.0190(7) Uani 1 1 d .
O22 O -0.0572(3) -0.3568(3) 0.1455(3) 0.0233(7) Uani 1 1 d .
O23 O 0.4081(3) 0.0115(3) 0.0269(3) 0.0199(7) Uani 1 1 d .
O24 O 0.0949(4) 0.1741(3) 0.1074(3) 0.0254(8) Uani 1 1 d .
H24A H 0.1713 0.2025 0.1582 0.031 Uiso 1 1 d R
H24B H 0.0573 0.2170 0.1005 0.031 Uiso 1 1 d R
O25 O -0.4095(3) -0.2465(3) 0.1927(3) 0.0226(7) Uani 1 1 d .
O26 O -0.1466(3) 0.2454(3) 0.3847(3) 0.0211(7) Uani 1 1 d .
O27 O 0.4564(3) 0.1311(3) 0.5908(3) 0.0230(7) Uani 1 1 d .
O28 O 0.3100(3) -0.1463(3) 0.4872(3) 0.0228(7) Uani 1 1 d .
O29 O 0.3474(3) 0.2193(3) 0.2466(3) 0.0246(8) Uani 1 1 d .
O30 O 0.5316(3) 0.3976(3) 0.4146(3) 0.0251(8) Uani 1 1 d .
H30 H 0.5203 0.4409 0.3864 0.038 Uiso 1 1 calc R
O31 O 0.0961(4) -0.4187(3) 0.0807(3) 0.0266(8) Uani 1 1 d .
H31 H 0.0249 -0.4764 0.0445 0.040 Uiso 1 1 calc R
O32 O 0.0866(4) -0.2412(3) 0.0746(3) 0.0293(8) Uani 1 1 d .
H32 H 0.0467 -0.2029 0.0857 0.044 Uiso 1 1 calc R
O1W O 0.4979(4) 0.4542(4) 0.6681(4) 0.0415(10) Uani 1 1 d .
H1WA H 0.5691 0.4864 0.7258 0.050 Uiso 1 1 d R
H1WB H 0.4544 0.3809 0.6367 0.050 Uiso 1 1 d R
O33 O 0.4032(5) -0.1398(5) 0.1916(4) 0.0538(13) Uani 1 1 d .
H33A H 0.4201 -0.1511 0.2495 0.065 Uiso 1 1 d R
H33B H 0.4134 -0.1787 0.1379 0.065 Uiso 1 1 d R
O34 O 0.5651(4) 0.1272(4) 0.2882(4) 0.0525(12) Uani 1 1 d .
H34A H 0.5976 0.1587 0.3579 0.063 Uiso 1 1 d R
H34B H 0.6154 0.1348 0.2554 0.063 Uiso 1 1 d R
C2 C 0.8516(5) 0.4042(4) 0.2128(4) 0.0258(11) Uani 1 1 d .
C3 C 0.9968(6) 0.4563(4) 0.2683(4) 0.0278(12) Uani 1 1 d .
C4 C 0.7736(7) 0.3929(5) 0.2699(5) 0.0378(14) Uani 1 1 d .
H4 H 0.8125 0.4195 0.3458 0.045 Uiso 1 1 calc R
C5 C 1.0662(6) 0.4234(5) 0.2120(5) 0.0367(13) Uani 1 1 d .
H5 H 1.0217 0.3693 0.1390 0.044 Uiso 1 1 calc R
C6 C 1.0661(6) 0.5380(5) 0.3770(5) 0.0384(14) Uani 1 1 d .
H6 H 1.0214 0.5621 0.4162 0.046 Uiso 1 1 calc R
N2 N 0.5834(6) 0.3015(7) 0.1061(6) 0.0656(19) Uani 1 1 d .
C7 C 1.1989(7) 0.5825(6) 0.4259(6) 0.0520(19) Uani 1 1 d .
H7 H 1.2455 0.6364 0.4990 0.062 Uiso 1 1 calc R
C8 C 0.7890(6) 0.3659(7) 0.1010(5) 0.0500(18) Uani 1 1 d .
H8 H 0.8382 0.3750 0.0603 0.060 Uiso 1 1 calc R
C9 C 0.6393(8) 0.3426(8) 0.2148(7) 0.057(2) Uani 1 1 d .
H9 H 0.5874 0.3374 0.2535 0.069 Uiso 1 1 calc R
O2W O 0.6276(8) 0.6375(9) 0.8834(6) 0.139(3) Uani 1 1 d U
H2WA H 0.6225 0.5700 0.8601 0.166 Uiso 1 1 d R
H2WB H 0.6709 0.6830 0.9513 0.166 Uiso 1 1 d R
C10 C 0.6543(7) 0.3144(9) 0.0493(6) 0.072(3) Uani 1 1 d .
H10 H 0.6126 0.2885 -0.0264 0.086 Uiso 1 1 calc R
O3W O 0.5000 0.5000 1.0000 0.139(5) Uani 1 2 d SU
H3WA H 0.5435 0.4675 1.0256 0.166 Uiso 0.50 1 d PR
H3WB H 0.4850 0.4952 0.9355 0.166 Uiso 0.50 1 d PR
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
C1 N1 C7 121.8(6) . .
N1 C1 C5 120.0(7) . .
N1 C1 H1 120.0 . .
C5 C1 H1 120.0 . .
O28 Mo1 O6 106.93(15) . .
O28 Mo1 O2 102.94(15) . .
O6 Mo1 O2 94.85(13) . .
O28 Mo1 O18 97.23(15) . .
O6 Mo1 O18 84.35(13) . .
O2 Mo1 O18 159.10(13) . .
O28 Mo1 O13 97.77(15) . .
O6 Mo1 O13 154.27(13) . .
O2 Mo1 O13 86.35(12) . .
O18 Mo1 O13 85.55(13) . .
O28 Mo1 O3 169.21(14) . .
O6 Mo1 O3 82.99(12) . .
O2 Mo1 O3 79.94(11) . .
O18 Mo1 O3 79.23(12) . .
O13 Mo1 O3 71.89(11) . .
O28 Mo1 Mo4 100.49(12) . .
O6 Mo1 Mo4 48.00(9) . .
O2 Mo1 Mo4 49.11(9) . .
O18 Mo1 Mo4 132.15(10) . .
O13 Mo1 Mo4 134.55(9) . .
O3 Mo1 Mo4 89.28(8) . .
O26 Mo2 O15 105.74(15) . .
O26 Mo2 O5 101.57(14) . .
O15 Mo2 O5 95.71(13) . .
O26 Mo2 O14 97.39(15) . 2
O15 Mo2 O14 87.24(13) . 2
O5 Mo2 O14 159.20(13) . 2
O26 Mo2 O10 98.33(14) . .
O15 Mo2 O10 154.80(13) . .
O5 Mo2 O10 86.55(12) . .
O14 Mo2 O10 82.31(13) 2 .
O26 Mo2 O8 171.23(14) . .
O15 Mo2 O8 82.55(12) . .
O5 Mo2 O8 80.09(11) . .
O14 Mo2 O8 79.89(12) 2 .
O10 Mo2 O8 73.10(11) . .
O26 Mo2 Mo5 99.00(12) . .
O15 Mo2 Mo5 48.29(9) . .
O5 Mo2 Mo5 49.53(9) . .
O14 Mo2 Mo5 135.30(10) 2 .
O10 Mo2 Mo5 135.16(8) . .
O8 Mo2 Mo5 88.65(8) . .
O25 Mo3 O16 105.68(16) . .
O25 Mo3 O1 102.45(15) . .
O16 Mo3 O1 95.56(13) . .
O25 Mo3 O9 96.47(15) . 2
O16 Mo3 O9 86.39(13) . 2
O1 Mo3 O9 159.65(13) . 2
O25 Mo3 O10 96.51(15) . .
O16 Mo3 O10 156.95(13) . .
O1 Mo3 O10 85.47(12) . .
O9 Mo3 O10 85.00(13) 2 .
O25 Mo3 O8 168.94(14) . .
O16 Mo3 O8 83.92(12) . .
O1 Mo3 O8 81.68(11) . .
O9 Mo3 O8 78.39(12) 2 .
O10 Mo3 O8 73.43(11) . .
O25 Mo3 Mo6 100.42(12) . .
O16 Mo3 Mo6 48.05(9) . .
O1 Mo3 Mo6 49.34(9) . .
O9 Mo3 Mo6 134.14(9) 2 .
O10 Mo3 Mo6 134.09(8) . .
O8 Mo3 Mo6 90.06(8) . .
O27 Mo4 O6 107.17(15) . .
O27 Mo4 O2 102.96(15) . .
O6 Mo4 O2 94.95(13) . .
O27 Mo4 O12 96.99(15) . .
O6 Mo4 O12 85.90(14) . .
O2 Mo4 O12 158.78(13) . .
O27 Mo4 O11 98.46(15) . .
O6 Mo4 O11 153.53(13) . .
O2 Mo4 O11 85.48(12) . .
O12 Mo4 O11 84.50(13) . .
O27 Mo4 O4 170.77(14) . .
O6 Mo4 O4 80.66(12) . .
O2 Mo4 O4 80.79(11) . .
O12 Mo4 O4 78.43(12) . .
O11 Mo4 O4 73.27(11) . .
O27 Mo4 Mo1 100.68(12) . .
O6 Mo4 Mo1 48.10(9) . .
O2 Mo4 Mo1 49.11(9) . .
O12 Mo4 Mo1 133.76(10) . .
O11 Mo4 Mo1 133.55(9) . .
O4 Mo4 Mo1 88.16(8) . .
O27 Mo4 Sr1 124.29(12) . .
O6 Mo4 Sr1 33.67(9) . .
O2 Mo4 Sr1 114.30(9) . .
O12 Mo4 Sr1 57.68(10) . .
O11 Mo4 Sr1 123.41(8) . .
O4 Mo4 Sr1 59.99(7) . .
Mo1 Mo4 Sr1 77.206(14) . .
O17 Mo5 O15 105.47(15) . .
O17 Mo5 O5 102.88(15) . .
O15 Mo5 O5 95.30(13) . .
O17 Mo5 O21 97.05(15) . .
O15 Mo5 O21 86.49(13) . .
O5 Mo5 O21 158.69(13) . .
O17 Mo5 O11 97.42(15) . .
O15 Mo5 O11 156.45(13) . .
O5 Mo5 O11 84.77(12) . .
O21 Mo5 O11 85.26(12) . .
O17 Mo5 O4 170.23(14) . .
O15 Mo5 O4 83.25(12) . .
O5 Mo5 O4 80.32(11) . .
O21 Mo5 O4 78.81(12) . .
O11 Mo5 O4 73.53(11) . .
O17 Mo5 Mo2 99.78(12) . .
O15 Mo5 Mo2 48.01(9) . .
O5 Mo5 Mo2 49.38(9) . .
O21 Mo5 Mo2 134.21(9) . .
O11 Mo5 Mo2 133.51(8) . .
O4 Mo5 Mo2 89.32(8) . .
O20 Mo6 O16 105.86(16) . .
O20 Mo6 O1 102.64(15) . .
O16 Mo6 O1 95.43(13) . .
O20 Mo6 O22 98.06(16) . .
O16 Mo6 O22 84.99(14) . .
O1 Mo6 O22 158.31(13) . .
O20 Mo6 O13 99.07(15) . .
O16 Mo6 O13 153.94(13) . .
O1 Mo6 O13 86.30(12) . .
O22 Mo6 O13 84.10(13) . .
O20 Mo6 O3 170.31(15) . .
O16 Mo6 O3 83.15(12) . .
O1 Mo6 O3 79.61(11) . .
O22 Mo6 O3 78.91(12) . .
O13 Mo6 O3 71.55(11) . .
O20 Mo6 Mo3 100.71(12) . .
O16 Mo6 Mo3 47.90(9) . .
O1 Mo6 Mo3 49.36(9) . .
O22 Mo6 Mo3 132.43(10) . .
O13 Mo6 Mo3 134.36(9) . .
O3 Mo6 Mo3 87.93(8) . .
O34 Sr1 O19 124.74(14) . .
O34 Sr1 O29 78.33(14) . .
O19 Sr1 O29 80.74(11) . .
O34 Sr1 O33 75.50(17) . .
O19 Sr1 O33 122.57(13) . .
O29 Sr1 O33 152.10(15) . .
O34 Sr1 O6 84.54(14) . .
O19 Sr1 O6 148.76(10) . .
O29 Sr1 O6 96.95(10) . .
O33 Sr1 O6 71.22(12) . .
O34 Sr1 O23 77.02(14) . .
O19 Sr1 O23 56.52(10) . .
O29 Sr1 O23 98.67(11) . .
O33 Sr1 O23 84.77(13) . .
O6 Sr1 O23 152.79(10) . .
O34 Sr1 O7 154.66(14) . .
O19 Sr1 O7 64.70(10) . .
O29 Sr1 O7 80.64(11) . .
O33 Sr1 O7 121.55(14) . .
O6 Sr1 O7 84.14(9) . .
O23 Sr1 O7 120.32(9) . .
O34 Sr1 P3 101.57(12) . .
O19 Sr1 P3 27.77(7) . .
O29 Sr1 P3 89.21(8) . .
O33 Sr1 P3 105.27(10) . .
O6 Sr1 P3 172.12(8) . .
O23 Sr1 P3 28.76(7) . .
O7 Sr1 P3 92.08(7) . .
O34 Sr1 P1 134.62(12) . .
O19 Sr1 P1 88.13(7) . .
O29 Sr1 P1 77.46(8) . .
O33 Sr1 P1 115.20(12) . .
O6 Sr1 P1 61.21(7) . .
O23 Sr1 P1 144.39(7) . .
O7 Sr1 P1 24.22(7) . .
P3 Sr1 P1 115.83(3) . .
O34 Sr1 P2 69.90(12) . .
O19 Sr1 P2 102.47(8) . .
O29 Sr1 P2 22.36(8) . .
O33 Sr1 P2 133.69(11) . .
O6 Sr1 P2 75.67(7) . .
O23 Sr1 P2 115.27(8) . .
O7 Sr1 P2 85.35(7) . .
P3 Sr1 P2 110.98(3) . .
P1 Sr1 P2 73.17(3) . .
O34 Sr1 Cu2 147.12(12) . .
O19 Sr1 Cu2 34.62(7) . .
O29 Sr1 Cu2 73.24(8) . .
O33 Sr1 Cu2 134.58(12) . .
O6 Sr1 Cu2 114.72(7) . .
O23 Sr1 Cu2 91.14(7) . .
O7 Sr1 Cu2 30.98(6) . .
P3 Sr1 Cu2 62.39(2) . .
P1 Sr1 Cu2 53.594(19) . .
P2 Sr1 Cu2 88.56(2) . .
O34 Sr1 Mo4 81.55(12) . .
O19 Sr1 Mo4 137.69(7) . .
O29 Sr1 Mo4 72.59(8) . .
O33 Sr1 Mo4 94.02(10) . .
O6 Sr1 Mo4 24.43(7) . .
O23 Sr1 Mo4 158.15(7) . .
O7 Sr1 Mo4 78.78(6) . .
P3 Sr1 Mo4 160.65(3) . .
P1 Sr1 Mo4 54.73(2) . .
P2 Sr1 Mo4 51.77(2) . .
Cu2 Sr1 Mo4 104.839(12) . .
O5 Cu1 O5 179.999(1) 2_556 .
O5 Cu1 O1 83.57(11) 2_556 .
O5 Cu1 O1 96.43(11) . .
O5 Cu1 O1 96.43(11) 2_556 2_556
O5 Cu1 O1 83.57(11) . 2_556
O1 Cu1 O1 180.0 . 2_556
O5 Cu1 O2 84.58(11) 2_556 .
O5 Cu1 O2 95.42(11) . .
O1 Cu1 O2 97.49(11) . .
O1 Cu1 O2 82.52(11) 2_556 .
O5 Cu1 O2 95.42(11) 2_556 2_556
O5 Cu1 O2 84.58(11) . 2_556
O1 Cu1 O2 82.51(11) . 2_556
O1 Cu1 O2 97.48(11) 2_556 2_556
O2 Cu1 O2 180.0 . 2_556
O7 Cu2 O7 180.0 2 .
O7 Cu2 O24 87.33(14) 2 2
O7 Cu2 O24 92.68(14) . 2
O7 Cu2 O24 92.67(14) 2 .
O7 Cu2 O24 87.33(14) . .
O24 Cu2 O24 180.0(2) 2 .
O7 Cu2 O19 80.37(12) 2 2
O7 Cu2 O19 99.63(12) . 2
O24 Cu2 O19 90.80(13) 2 2
O24 Cu2 O19 89.20(13) . 2
O7 Cu2 O19 99.63(12) 2 .
O7 Cu2 O19 80.37(12) . .
O24 Cu2 O19 89.20(13) 2 .
O24 Cu2 O19 90.80(13) . .
O19 Cu2 O19 180.0 2 .
O7 Cu2 Sr1 138.37(8) 2 .
O7 Cu2 Sr1 41.63(8) . .
O24 Cu2 Sr1 98.84(10) 2 .
O24 Cu2 Sr1 81.16(10) . .
O19 Cu2 Sr1 140.06(8) 2 .
O19 Cu2 Sr1 39.94(8) . .
O7 Cu2 Sr1 41.63(8) 2 2
O7 Cu2 Sr1 138.37(8) . 2
O24 Cu2 Sr1 81.16(10) 2 2
O24 Cu2 Sr1 98.84(10) . 2
O19 Cu2 Sr1 39.94(8) 2 2
O19 Cu2 Sr1 140.06(8) . 2
Sr1 Cu2 Sr1 180.0 . 2
O7 P1 O8 113.09(17) . .
O7 P1 O4 111.21(18) . .
O8 P1 O4 108.51(17) . .
O7 P1 O3 107.06(17) . .
O8 P1 O3 108.94(17) . .
O4 P1 O3 107.88(17) . .
O7 P1 Sr1 46.19(12) . .
O8 P1 Sr1 156.26(12) . .
O4 P1 Sr1 76.28(12) . .
O3 P1 Sr1 90.79(12) . .
O29 P2 O21 112.4(2) . .
O29 P2 O12 111.6(2) . .
O21 P2 O12 111.50(19) . .
O29 P2 O30 110.9(2) . .
O21 P2 O30 107.41(19) . .
O12 P2 O30 102.6(2) . .
O29 P2 Sr1 40.13(14) . .
O21 P2 Sr1 127.05(14) . .
O12 P2 Sr1 71.53(14) . .
O30 P2 Sr1 123.90(15) . .
O19 P3 O14 113.04(19) . .
O19 P3 O9 112.73(19) . .
O14 P3 O9 109.36(18) . .
O19 P3 O23 106.10(18) . .
O14 P3 O23 107.88(19) . .
O9 P3 O23 107.42(18) . .
O19 P3 Sr1 51.71(13) . .
O14 P3 Sr1 126.35(13) . .
O9 P3 Sr1 124.09(13) . .
O23 P3 Sr1 54.40(12) . .
O31 P4 O22 112.3(2) . .
O31 P4 O18 108.6(2) . .
O22 P4 O18 112.62(19) . .
O31 P4 O32 104.9(2) . .
O22 P4 O32 109.7(2) . .
O18 P4 O32 108.4(2) . .
Mo6 O1 Mo3 81.30(11) . .
Mo6 O1 Cu1 134.13(15) . .
Mo3 O1 Cu1 134.74(15) . .
Mo1 O2 Mo4 81.78(11) . .
Mo1 O2 Cu1 133.68(15) . .
Mo4 O2 Cu1 135.19(15) . .
P1 O3 Mo1 127.08(17) . .
P1 O3 Mo6 126.16(17) . .
Mo1 O3 Mo6 101.59(12) . .
P1 O4 Mo5 125.89(17) . .
P1 O4 Mo4 125.96(17) . .
Mo5 O4 Mo4 99.11(11) . .
Mo2 O5 Mo5 81.09(11) . .
Mo2 O5 Cu1 134.73(15) . .
Mo5 O5 Cu1 136.36(15) . .
Mo4 O6 Mo1 83.90(12) . .
Mo4 O6 Sr1 121.90(14) . .
Mo1 O6 Sr1 137.73(15) . .
P1 O7 Cu2 134.59(19) . .
P1 O7 Sr1 109.59(16) . .
Cu2 O7 Sr1 107.39(12) . .
P1 O8 Mo3 124.72(17) . .
P1 O8 Mo2 126.84(17) . .
Mo3 O8 Mo2 100.36(11) . .
P3 O9 Mo3 132.11(19) . 2
Mo2 O10 Mo3 112.53(13) . .
Mo4 O11 Mo5 113.37(14) . .
P2 O12 Mo4 133.3(2) . .
Mo1 O13 Mo6 114.08(14) . .
P3 O14 Mo2 132.7(2) . 2
Mo2 O15 Mo5 83.69(12) . .
Mo3 O16 Mo6 84.05(12) . .
P4 O18 Mo1 131.0(2) . .
P3 O19 Cu2 154.0(2) . .
P3 O19 Sr1 100.52(16) . .
Cu2 O19 Sr1 105.44(12) . .
P2 O21 Mo5 132.8(2) . .
P4 O22 Mo6 132.1(2) . .
P3 O23 Sr1 96.84(15) . .
Cu2 O24 H24A 120.0 . .
Cu2 O24 H24B 120.0 . .
H24A O24 H24B 120.0 . .
P2 O29 Sr1 117.51(19) . .
P2 O30 H30 109.5 . .
P4 O31 H31 109.5 . .
P4 O32 H32 109.5 . .
H1WA O1W H1WB 120.0 . .
Sr1 O33 H33A 120.0 . .
Sr1 O33 H33B 120.0 . .
H33A O33 H33B 120.0 . .
Sr1 O34 H34A 120.0 . .
Sr1 O34 H34B 120.0 . .
H34A O34 H34B 120.0 . .
C8 C2 C4 117.4(6) . .
C8 C2 C3 120.3(5) . .
C4 C2 C3 122.3(5) . .
C5 C3 C6 118.6(6) . .
C5 C3 C2 119.9(5) . .
C6 C3 C2 121.4(5) . .
C9 C4 C2 120.2(6) . .
C9 C4 H4 119.9 . .
C2 C4 H4 119.9 . .
C1 C5 C3 120.0(6) . .
C1 C5 H5 120.0 . .
C3 C5 H5 120.0 . .
C7 C6 C3 119.9(7) . .
C7 C6 H6 120.0 . .
C3 C6 H6 120.0 . .
C10 N2 C9 121.5(6) . .
N1 C7 C6 119.6(7) . .
N1 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C10 C8 C2 120.2(6) . .
C10 C8 H8 119.9 . .
C2 C8 H8 119.9 . .
N2 C9 C4 120.0(6) . .
N2 C9 H9 120.0 . .
C4 C9 H9 120.0 . .
H2WA O2W H2WB 120.0 . .
N2 C10 C8 120.5(7) . .
N2 C10 H10 119.8 . .
C8 C10 H10 119.8 . .
H3WA O3W H3WB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.334(10) .
N1 C7 1.354(10) .
C1 C5 1.360(9) .
C1 H1 0.9300 .
Mo1 O28 1.675(3) .
Mo1 O6 1.943(3) .
Mo1 O2 1.983(3) .
Mo1 O18 2.066(3) .
Mo1 O13 2.094(3) .
Mo1 O3 2.266(3) .
Mo1 Mo4 2.5958(5) .
Mo2 O26 1.682(3) .
Mo2 O15 1.927(3) .
Mo2 O5 1.980(3) .
Mo2 O14 2.032(3) 2
Mo2 O10 2.103(3) .
Mo2 O8 2.295(3) .
Mo2 Mo5 2.5770(5) .
Mo3 O25 1.675(3) .
Mo3 O16 1.929(3) .
Mo3 O1 1.985(3) .
Mo3 O9 2.062(3) 2
Mo3 O10 2.113(3) .
Mo3 O8 2.270(3) .
Mo3 Mo6 2.5863(5) .
Mo4 O27 1.669(3) .
Mo4 O6 1.940(3) .
Mo4 O2 1.983(3) .
Mo4 O12 2.052(3) .
Mo4 O11 2.094(3) .
Mo4 O4 2.326(3) .
Mo4 Sr1 3.9828(6) .
Mo5 O17 1.673(3) .
Mo5 O15 1.936(3) .
Mo5 O5 1.984(3) .
Mo5 O21 2.049(3) .
Mo5 O11 2.116(3) .
Mo5 O4 2.296(3) .
Mo6 O20 1.672(3) .
Mo6 O16 1.934(3) .
Mo6 O1 1.985(3) .
Mo6 O22 2.066(3) .
Mo6 O13 2.101(3) .
Mo6 O3 2.277(3) .
Sr1 O34 2.506(4) .
Sr1 O19 2.558(3) .
Sr1 O29 2.559(4) .
Sr1 O33 2.574(4) .
Sr1 O6 2.601(3) .
Sr1 O23 2.624(3) .
Sr1 O7 2.674(3) .
Sr1 P3 3.2044(12) .
Sr1 P1 3.4907(11) .
Sr1 P2 3.5213(13) .
Sr1 Cu2 3.8410(5) .
Cu1 O5 2.146(3) 2_556
Cu1 O5 2.146(3) .
Cu1 O1 2.149(3) .
Cu1 O1 2.149(3) 2_556
Cu1 O2 2.164(3) .
Cu1 O2 2.164(3) 2_556
Cu2 O7 2.072(3) 2
Cu2 O7 2.072(3) .
Cu2 O24 2.074(3) 2
Cu2 O24 2.074(3) .
Cu2 O19 2.264(3) 2
Cu2 O19 2.264(3) .
Cu2 Sr1 3.8410(5) 2
P1 O7 1.520(3) .
P1 O8 1.535(3) .
P1 O4 1.540(3) .
P1 O3 1.546(3) .
P2 O29 1.510(4) .
P2 O21 1.530(3) .
P2 O12 1.538(3) .
P2 O30 1.571(3) .
P3 O19 1.518(3) .
P3 O14 1.538(3) .
P3 O9 1.547(3) .
P3 O23 1.553(3) .
P4 O31 1.513(3) .
P4 O22 1.516(4) .
P4 O18 1.523(4) .
P4 O32 1.593(4) .
O9 Mo3 2.062(3) 2
O14 Mo2 2.032(3) 2
O24 H24A 0.8500 .
O24 H24B 0.8500 .
O30 H30 0.8200 .
O31 H31 0.8200 .
O32 H32 0.8200 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O33 H33A 0.8499 .
O33 H33B 0.8499 .
O34 H34A 0.8500 .
O34 H34B 0.8500 .
C2 C8 1.376(8) .
C2 C4 1.387(8) .
C2 C3 1.480(8) .
C3 C5 1.380(8) .
C3 C6 1.390(8) .
C4 C9 1.371(10) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.355(10) .
C6 H6 0.9300 .
N2 C10 1.320(10) .
N2 C9 1.327(10) .
C7 H7 0.9300 .
C8 C10 1.372(10) .
C8 H8 0.9300 .
C9 H9 0.9300 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
C10 H10 0.9300 .
O3W H3WA 0.8501 .
O3W H3WB 0.8500 .
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
O2W H2WB O16 0.85 1.98 2.802(8) 161.4 1_666
O31 H31 O31 0.82 1.71 2.455(7) 149.6 2_545
O30 H30 O1W 0.82 1.84 2.658(6) 176.3 2_666
O33 H33A O27 0.85 2.18 2.979(6) 156.2 2_656
O33 H33B O25 0.85 2.57 3.018(5) 114.2 1_655
O34 H34A O28 0.85 2.22 2.969(6) 146.9 2_656
O34 H34B O26 0.85 2.50 2.933(5) 112.8 1_655
O34 H34B O14 0.85 2.59 3.403(6) 161.2 2_655
O1W H1WB O11 0.85 2.05 2.822(5) 151.7 .
O1W H1WA O2W 0.85 2.26 2.851(9) 126.7 .
O32 H32 O3 0.82 2.42 2.930(5) 121.6 .
O32 H32 O7 0.82 2.10 2.786(5) 141.7 .
O24 H24A O29 0.85 2.00 2.817(5) 160.8 .
