#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:20:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209185.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_7209185
loop_
_publ_author_name
'Zhang, Weisong'
'Gong, Jingjing'
'Kang, Zhenhui'
'Hu, Hailiang'
'Guo, Zhenyu'
'Li, Youyong'
'Liu, Yang'
'Zhang, Hengchao'
'Zhang, Lili'
'Yang, Yanan'
'Lee, Shuit-Tong'
_publ_section_title
;
 Molecule design and isomorphism synthesis towards artificial enzymes
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              662
_journal_paper_doi               10.1039/c2ce26820e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '[Cu3(C13H20N16S4)2(P1W12O40)](H2O)3'
_chemical_formula_sum            'C26 H46 Cu3 N32 O43 P S8 W12'
_chemical_formula_weight         4179.22
_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                92.405(2)
_cell_angle_beta                 91.3950(10)
_cell_angle_gamma                105.9020(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1028(11)
_cell_length_b                   13.5056(11)
_cell_length_c                   23.797(2)
_cell_measurement_reflns_used    31168
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.227
_cell_measurement_theta_min      2.369
_cell_volume                     4043.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    18.091
_exptl_absorpt_correction_T_max  0.2649
_exptl_absorpt_correction_T_min  0.1226
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         14134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0264
_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)+(0.0292P)²+13.4956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                12873
_reflns_number_total             14134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26820e.txt
_cod_data_source_block           1
_cod_database_code               7209185
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
P1 P 0.17639(11) 0.00284(10) 0.25857(6) 0.0131(3) Uani 1 1 d .
W1 W 0.21807(2) 0.179825(19) 0.149902(11) 0.02093(6) Uani 1 1 d .
W2 W -0.040256(19) -0.015184(18) 0.162537(11) 0.01862(6) Uani 1 1 d .
W3 W 0.04566(2) 0.202472(18) 0.268017(11) 0.01950(6) Uani 1 1 d .
W4 W 0.344689(19) -0.010937(19) 0.144989(11) 0.02114(6) Uani 1 1 d .
W5 W 0.086354(19) -0.205740(19) 0.156144(11) 0.02074(6) Uani 1 1 d .
W6 W -0.072630(18) -0.186873(18) 0.266342(11) 0.01937(6) Uani 1 1 d .
W7 W 0.013054(19) 0.030172(19) 0.372651(11) 0.01995(6) Uani 1 1 d .
W8 W 0.252223(19) 0.211910(18) 0.360385(11) 0.01922(6) Uani 1 1 d .
W9 W 0.424491(19) 0.189443(19) 0.242964(11) 0.02037(6) Uani 1 1 d .
W10 W 0.307840(19) -0.196408(19) 0.257633(11) 0.02115(6) Uani 1 1 d .
W11 W 0.149122(19) -0.175563(18) 0.367680(11) 0.01968(6) Uani 1 1 d .
W12 W 0.387815(19) 0.004775(19) 0.355598(11) 0.02005(6) Uani 1 1 d .
Cu1 Cu 0.60259(7) 0.45305(7) 0.23313(4) 0.0356(2) Uani 1 1 d .
Cu2 Cu 0.67340(7) 0.47598(7) 0.38133(4) 0.03076(19) Uani 1 1 d .
Cu3 Cu 0.99994(8) 0.13431(7) -0.01410(5) 0.0415(2) Uani 1 1 d .
S1 S 0.56724(14) 0.28151(13) 0.10271(8) 0.0328(4) Uani 1 1 d .
S2 S 0.85539(17) 0.47856(14) 0.16451(8) 0.0395(5) Uani 1 1 d .
S3 S 0.99572(15) 0.31396(17) 0.09286(9) 0.0428(5) Uani 1 1 d .
S4 S 0.72340(16) 0.14187(15) 0.01494(8) 0.0388(4) Uani 1 1 d .
S5 S 0.45174(13) 0.58268(13) 0.44503(8) 0.0308(4) Uani 1 1 d .
S6 S 0.68024(16) 0.89745(15) 0.36037(9) 0.0410(5) Uani 1 1 d .
S7 S 0.84083(14) 0.72958(15) 0.42421(8) 0.0363(4) Uani 1 1 d .
S8 S 0.45597(15) 0.83900(14) 0.47104(8) 0.0350(4) Uani 1 1 d .
O1 O 0.2552(3) 0.0629(3) 0.21762(17) 0.0188(9) Uani 1 1 d .
O2 O 0.0801(3) -0.0689(3) 0.22555(17) 0.0181(9) Uani 1 1 d .
O3 O 0.1393(3) 0.0778(3) 0.29726(17) 0.0164(8) Uani 1 1 d .
O4 O 0.2309(3) -0.0618(3) 0.29376(18) 0.0187(9) Uani 1 1 d .
O5 O 0.2143(4) 0.2658(4) 0.1007(2) 0.0323(11) Uani 1 1 d .
O6 O -0.1353(4) 0.0049(4) 0.1186(2) 0.0304(11) Uani 1 1 d .
O7 O -0.0201(4) 0.2924(3) 0.2575(2) 0.0300(11) Uani 1 1 d .
O8 O 0.4143(4) -0.0426(4) 0.0917(2) 0.0328(11) Uani 1 1 d .
O9 O 0.0703(4) -0.3045(3) 0.1070(2) 0.0323(11) Uani 1 1 d .
O10 O -0.1850(3) -0.2744(3) 0.2836(2) 0.0291(11) Uani 1 1 d .
O11 O -0.0709(4) 0.0201(4) 0.4265(2) 0.0304(11) Uani 1 1 d .
O12 O 0.3107(4) 0.3107(3) 0.40741(19) 0.0281(10) Uani 1 1 d .
O13 O 0.5454(4) 0.2777(3) 0.2492(2) 0.0296(11) Uani 1 1 d .
O14 O 0.3626(4) -0.2936(4) 0.2433(2) 0.0341(11) Uani 1 1 d .
O15 O 0.1114(4) -0.2586(3) 0.4195(2) 0.0314(11) Uani 1 1 d .
O16 O 0.4961(3) 0.0336(3) 0.4000(2) 0.0286(10) Uani 1 1 d .
O17 O 0.0882(3) 0.0755(3) 0.13649(18) 0.0221(9) Uani 1 1 d .
O18 O -0.0314(3) 0.0904(3) 0.22023(18) 0.0215(9) Uani 1 1 d .
O19 O 0.1492(3) 0.2271(3) 0.21120(19) 0.0236(9) Uani 1 1 d .
O20 O 0.2896(3) 0.0925(3) 0.11149(18) 0.0240(10) Uani 1 1 d .
O21 O -0.0021(3) -0.1273(3) 0.12397(18) 0.0225(9) Uani 1 1 d .
O22 O -0.1243(3) -0.1127(3) 0.21057(18) 0.0212(9) Uani 1 1 d .
O23 O -0.0265(3) 0.1320(3) 0.32981(18) 0.0238(10) Uani 1 1 d .
O24 O 0.1568(3) 0.2726(3) 0.32106(19) 0.0242(10) Uani 1 1 d .
O25 O 0.3525(3) 0.2460(3) 0.18741(18) 0.0247(10) Uani 1 1 d .
O26 O 0.2069(3) -0.1056(3) 0.13152(19) 0.0248(10) Uani 1 1 d .
O27 O -0.0274(3) -0.2608(3) 0.20540(19) 0.0234(9) Uani 1 1 d .
O28 O -0.0626(3) -0.0716(3) 0.31822(19) 0.0231(9) Uani 1 1 d .
O29 O 0.1325(3) 0.1399(3) 0.40143(18) 0.0223(9) Uani 1 1 d .
O30 O 0.3428(3) 0.2353(3) 0.29817(19) 0.0242(10) Uani 1 1 d .
O31 O 0.4493(3) 0.0994(3) 0.18358(19) 0.0243(10) Uani 1 1 d .
O32 O 0.3619(3) -0.0999(3) 0.20172(18) 0.0228(9) Uani 1 1 d .
O33 O 0.1808(3) -0.2346(3) 0.21088(19) 0.0248(10) Uani 1 1 d .
O34 O 0.0324(3) -0.2160(3) 0.31435(19) 0.0222(9) Uani 1 1 d .
O35 O 0.0922(3) -0.0648(3) 0.3887(2) 0.0254(10) Uani 1 1 d .
O36 O 0.3181(3) 0.1069(3) 0.37761(19) 0.0246(10) Uani 1 1 d .
O37 O 0.4374(3) 0.0903(3) 0.29443(18) 0.0226(9) Uani 1 1 d .
O38 O 0.2232(3) -0.2487(3) 0.32045(19) 0.0241(10) Uani 1 1 d .
O39 O 0.2845(3) -0.0930(3) 0.39604(19) 0.0241(10) Uani 1 1 d .
O40 O 0.4076(3) -0.1102(3) 0.31136(18) 0.0232(9) Uani 1 1 d .
O1W O 0.4039(8) 0.7201(6) 0.0848(5) 0.128(4) Uani 1 1 d .
H1WA H 0.4142 0.7771 0.0690 0.154 Uiso 1 1 d R
H1WB H 0.3893 0.7305 0.1188 0.154 Uiso 1 1 d R
O2W O 0.6589(10) 0.6828(10) 0.1092(5) 0.160(5) Uani 1 1 d .
H2WA H 0.7217 0.6828 0.1009 0.192 Uiso 1 1 d R
H2WB H 0.6204 0.6686 0.0791 0.192 Uiso 1 1 d R
O3W O 0.2262(7) 0.4745(8) 0.2013(4) 0.106(3) Uani 1 1 d .
H3WA H 0.2728 0.5316 0.2085 0.127 Uiso 1 1 d R
H3WB H 0.1691 0.4781 0.2164 0.127 Uiso 1 1 d R
N1 N 0.5278(4) 0.4478(4) 0.1596(3) 0.0311(13) Uani 1 1 d .
N2 N 0.4694(6) 0.5149(5) 0.1498(3) 0.0491(18) Uani 1 1 d .
N3 N 0.4253(6) 0.4945(6) 0.0994(3) 0.0507(18) Uani 1 1 d .
N4 N 0.4548(5) 0.4158(5) 0.0762(3) 0.0375(15) Uani 1 1 d .
N5 N 0.7501(4) 0.4781(4) 0.2624(2) 0.0250(12) Uani 1 1 d .
N6 N 0.7770(4) 0.4955(4) 0.3173(2) 0.0298(13) Uani 1 1 d .
N7 N 0.8791(4) 0.5202(5) 0.3263(3) 0.0333(14) Uani 1 1 d .
N8 N 0.9203(4) 0.5185(4) 0.2752(2) 0.0286(13) Uani 1 1 d .
N9 N 1.0753(5) 0.2811(4) -0.0084(3) 0.0327(14) Uani 1 1 d .
N10 N 1.1486(5) 0.3336(5) -0.0432(3) 0.0380(15) Uani 1 1 d .
N11 N 1.1929(5) 0.4253(5) -0.0203(3) 0.0394(15) Uani 1 1 d .
N12 N 1.1482(5) 0.4316(4) 0.0286(3) 0.0348(14) Uani 1 1 d .
N13 N 0.8700(4) 0.0301(4) -0.0018(2) 0.0264(12) Uani 1 1 d .
N14 N 0.8692(4) -0.0693(4) 0.0013(2) 0.0277(13) Uani 1 1 d .
N15 N 0.7760(4) -0.1255(4) 0.0138(3) 0.0302(13) Uani 1 1 d .
N16 N 0.7157(4) -0.0605(4) 0.0202(2) 0.0298(13) Uani 1 1 d .
N17 N 0.5441(4) 0.5121(4) 0.3529(2) 0.0266(12) Uani 1 1 d .
N18 N 0.5102(4) 0.4821(4) 0.2983(2) 0.0309(13) Uani 1 1 d .
N19 N 0.4134(5) 0.4850(5) 0.2893(3) 0.0331(14) Uani 1 1 d .
N20 N 0.3823(4) 0.5182(4) 0.3387(2) 0.0272(12) Uani 1 1 d .
N21 N 0.6088(6) 0.7929(8) 0.2586(3) 0.072(3) Uani 1 1 d .
N22 N 0.5998(10) 0.8212(15) 0.2053(5) 0.120(6) Uani 1 1 d .
N23 N 0.6302(9) 0.9209(14) 0.2027(5) 0.114(6) Uani 1 1 d .
N24 N 0.6599(7) 0.9591(10) 0.2550(4) 0.084(3) Uani 1 1 d .
N25 N 0.7755(4) 0.5268(4) 0.4494(3) 0.0308(13) Uani 1 1 d .
N26 N 0.7999(5) 0.4640(5) 0.4874(3) 0.0395(15) Uani 1 1 d .
N27 N 0.8731(5) 0.5165(5) 0.5220(3) 0.0422(16) Uani 1 1 d .
N28 N 0.8978(5) 0.6145(5) 0.5069(3) 0.0329(14) Uani 1 1 d .
N29 N 0.4345(5) 0.7034(4) 0.5557(3) 0.0314(13) Uani 1 1 d .
N30 N 0.3655(5) 0.6763(4) 0.5980(3) 0.0327(14) Uani 1 1 d .
N31 N 0.2954(5) 0.7275(5) 0.5976(3) 0.0386(15) Uani 1 1 d .
N32 N 0.3176(4) 0.7896(4) 0.5544(3) 0.0286(13) Uani 1 1 d .
C1 C 0.7836(5) 0.3044(5) 0.0946(3) 0.0263(14) Uani 1 1 d .
C2 C 0.6927(5) 0.3432(5) 0.0697(3) 0.0277(15) Uani 1 1 d .
H2A H 0.6853 0.3274 0.0294 0.033 Uiso 1 1 calc R
H2B H 0.7092 0.4174 0.0760 0.033 Uiso 1 1 calc R
C3 C 0.8035(6) 0.3369(5) 0.1574(3) 0.0292(15) Uani 1 1 d .
H3A H 0.8545 0.3051 0.1738 0.035 Uiso 1 1 calc R
H3B H 0.7379 0.3148 0.1772 0.035 Uiso 1 1 calc R
C4 C 0.8839(5) 0.3512(6) 0.0618(3) 0.0309(15) Uani 1 1 d .
H4A H 0.8991 0.4257 0.0633 0.037 Uiso 1 1 calc R
H4B H 0.8725 0.3265 0.0227 0.037 Uiso 1 1 calc R
C5 C 0.7545(6) 0.1851(5) 0.0892(3) 0.0301(15) Uani 1 1 d .
H5A H 0.6936 0.1561 0.1116 0.036 Uiso 1 1 calc R
H5B H 0.8136 0.1615 0.1031 0.036 Uiso 1 1 calc R
C6 C 0.5180(5) 0.3872(5) 0.1137(3) 0.0258(14) Uani 1 1 d .
C7 C 0.4188(7) 0.3732(8) 0.0200(4) 0.054(2) Uani 1 1 d .
H7A H 0.3739 0.4110 0.0039 0.081 Uiso 1 1 calc R
H7B H 0.3796 0.3021 0.0217 0.081 Uiso 1 1 calc R
H7C H 0.4791 0.3784 -0.0030 0.081 Uiso 1 1 calc R
C8 C 0.8412(5) 0.4924(5) 0.2366(3) 0.0269(15) Uani 1 1 d .
C9 C 1.0355(6) 0.5403(6) 0.2692(4) 0.044(2) Uani 1 1 d .
H9A H 1.0507 0.5359 0.2301 0.066 Uiso 1 1 calc R
H9B H 1.0613 0.4908 0.2889 0.066 Uiso 1 1 calc R
H9C H 1.0698 0.6084 0.2848 0.066 Uiso 1 1 calc R
C10 C 1.0757(5) 0.3421(5) 0.0357(3) 0.0316(16) Uani 1 1 d .
C11 C 1.1817(8) 0.5240(7) 0.0672(4) 0.060(3) Uani 1 1 d .
H11A H 1.2354 0.5761 0.0502 0.090 Uiso 1 1 calc R
H11B H 1.2098 0.5062 0.1018 0.090 Uiso 1 1 calc R
H11C H 1.1217 0.5497 0.0748 0.090 Uiso 1 1 calc R
C12 C 0.7725(5) 0.0348(5) 0.0112(3) 0.0267(15) Uani 1 1 d .
C13 C 0.6064(7) -0.0978(7) 0.0378(5) 0.060(3) Uani 1 1 d .
H13A H 0.5748 -0.0416 0.0402 0.089 Uiso 1 1 calc R
H13B H 0.6061 -0.1266 0.0740 0.089 Uiso 1 1 calc R
H13C H 0.5665 -0.1498 0.0109 0.089 Uiso 1 1 calc R
C14 C 0.6361(5) 0.7624(5) 0.4461(3) 0.0231(13) Uani 1 1 d .
C15 C 0.5886(5) 0.6499(5) 0.4637(3) 0.0263(14) Uani 1 1 d .
H15A H 0.5969 0.6504 0.5044 0.032 Uiso 1 1 calc R
H15B H 0.6323 0.6088 0.4482 0.032 Uiso 1 1 calc R
C16 C 0.6172(5) 0.7683(5) 0.3828(3) 0.0321(16) Uani 1 1 d .
H16A H 0.5415 0.7508 0.3740 0.039 Uiso 1 1 calc R
H16B H 0.6459 0.7188 0.3626 0.039 Uiso 1 1 calc R
C17 C 0.7562(5) 0.7917(5) 0.4632(3) 0.0296(15) Uani 1 1 d .
H17A H 0.7625 0.7775 0.5025 0.036 Uiso 1 1 calc R
H17B H 0.7843 0.8655 0.4603 0.036 Uiso 1 1 calc R
C18 C 0.5943(6) 0.8396(5) 0.4821(3) 0.0306(16) Uani 1 1 d .
H18A H 0.6382 0.9084 0.4757 0.037 Uiso 1 1 calc R
H18B H 0.6050 0.8272 0.5213 0.037 Uiso 1 1 calc R
C19 C 0.4623(5) 0.5350(5) 0.3772(3) 0.0231(14) Uani 1 1 d .
C20 C 0.2759(5) 0.5306(6) 0.3447(3) 0.0365(17) Uani 1 1 d .
H20A H 0.2687 0.5549 0.3825 0.055 Uiso 1 1 calc R
H20B H 0.2242 0.4655 0.3367 0.055 Uiso 1 1 calc R
H20C H 0.2647 0.5796 0.3188 0.055 Uiso 1 1 calc R
C21 C 0.6464(6) 0.8788(8) 0.2882(4) 0.052(2) Uani 1 1 d .
C22 C 0.6984(10) 1.0686(12) 0.2700(6) 0.113(6) Uani 1 1 d .
H22A H 0.6992 1.1068 0.2368 0.169 Uiso 1 1 calc R
H22B H 0.7690 1.0837 0.2863 0.169 Uiso 1 1 calc R
H22C H 0.6524 1.0876 0.2966 0.169 Uiso 1 1 calc R
C23 C 0.8380(5) 0.6210(5) 0.4629(3) 0.0292(15) Uani 1 1 d .
C24 C 0.9830(6) 0.6940(7) 0.5373(4) 0.049(2) Uani 1 1 d .
H24A H 0.9898 0.7592 0.5210 0.074 Uiso 1 1 calc R
H24B H 1.0487 0.6760 0.5344 0.074 Uiso 1 1 calc R
H24C H 0.9662 0.6987 0.5761 0.074 Uiso 1 1 calc R
C25 C 0.4024(5) 0.7734(5) 0.5288(3) 0.0253(14) Uani 1 1 d .
C26 C 0.2573(7) 0.8626(6) 0.5422(4) 0.046(2) Uani 1 1 d .
H26A H 0.2012 0.8557 0.5681 0.069 Uiso 1 1 calc R
H26B H 0.2275 0.8488 0.5044 0.069 Uiso 1 1 calc R
H26C H 0.3035 0.9315 0.5458 0.069 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O3 P1 O1 109.6(2) .
O3 P1 O4 109.6(2) .
O1 P1 O4 109.2(2) .
O3 P1 O2 109.5(2) .
O1 P1 O2 109.7(2) .
O4 P1 O2 109.3(2) .
O5 W1 O17 103.7(2) .
O5 W1 O19 102.3(2) .
O17 W1 O19 85.76(18) .
O5 W1 O20 101.5(2) .
O17 W1 O20 88.88(18) .
O19 W1 O20 156.15(18) .
O5 W1 O25 100.5(2) .
O17 W1 O25 155.89(18) .
O19 W1 O25 88.84(18) .
O20 W1 O25 86.63(19) .
O5 W1 O1 170.37(19) .
O17 W1 O1 84.05(16) .
O19 W1 O1 83.83(16) .
O20 W1 O1 72.50(16) .
O25 W1 O1 72.00(16) .
O6 W2 O22 100.9(2) .
O6 W2 O18 101.1(2) .
O22 W2 O18 88.78(17) .
O6 W2 O21 102.4(2) .
O22 W2 O21 88.41(17) .
O18 W2 O21 156.45(18) .
O6 W2 O17 103.1(2) .
O22 W2 O17 155.92(18) .
O18 W2 O17 85.24(17) .
O21 W2 O17 87.85(17) .
O6 W2 O2 171.86(18) .
O22 W2 O2 72.43(16) .
O18 W2 O2 83.69(16) .
O21 W2 O2 73.18(16) .
O17 W2 O2 83.72(16) .
O7 W3 O18 102.5(2) .
O7 W3 O23 102.1(2) .
O18 W3 O23 88.00(18) .
O7 W3 O19 103.3(2) .
O18 W3 O19 85.98(18) .
O23 W3 O19 154.56(18) .
O7 W3 O24 102.5(2) .
O18 W3 O24 155.01(18) .
O23 W3 O24 87.30(18) .
O19 W3 O24 87.80(18) .
O7 W3 O3 172.00(19) .
O18 W3 O3 82.85(16) .
O23 W3 O3 71.93(15) .
O19 W3 O3 82.79(15) .
O24 W3 O3 72.36(16) .
O8 W4 O32 103.2(2) .
O8 W4 O31 101.6(2) .
O32 W4 O31 89.55(18) .
O8 W4 O26 102.6(2) .
O32 W4 O26 85.28(18) .
O31 W4 O26 155.78(18) .
O8 W4 O20 101.0(2) .
O32 W4 O20 155.72(18) .
O31 W4 O20 87.37(19) .
O26 W4 O20 87.73(18) .
O8 W4 O1 170.91(19) .
O32 W4 O1 84.00(16) .
O31 W4 O1 72.60(16) .
O26 W4 O1 83.32(16) .
O20 W4 O1 72.10(16) .
O9 W5 O26 102.9(2) .
O9 W5 O33 103.2(2) .
O26 W5 O33 85.88(19) .
O9 W5 O27 101.6(2) .
O26 W5 O27 155.47(18) .
O33 W5 O27 87.86(19) .
O9 W5 O21 101.6(2) .
O26 W5 O21 88.38(18) .
O33 W5 O21 155.17(18) .
O27 W5 O21 87.41(18) .
O9 W5 O2 171.30(19) .
O26 W5 O2 83.57(16) .
O33 W5 O2 82.91(16) .
O27 W5 O2 72.13(15) .
O21 W5 O2 72.44(16) .
O10 W6 O34 102.9(2) .
O10 W6 O22 102.0(2) .
O34 W6 O22 155.12(17) .
O10 W6 O28 103.9(2) .
O34 W6 O28 85.20(18) .
O22 W6 O28 87.74(18) .
O10 W6 O27 100.8(2) .
O34 W6 O27 89.23(19) .
O22 W6 O27 87.26(18) .
O28 W6 O27 155.23(18) .
O10 W6 O2 170.64(19) .
O34 W6 O2 83.59(16) .
O22 W6 O2 71.88(15) .
O28 W6 O2 83.17(16) .
O27 W6 O2 72.22(15) .
O11 W7 O28 103.9(2) .
O11 W7 O35 103.9(2) .
O28 W7 O35 85.58(19) .
O11 W7 O23 101.0(2) .
O28 W7 O23 88.45(18) .
O35 W7 O23 155.06(18) .
O11 W7 O29 101.4(2) .
O28 W7 O29 154.67(18) .
O35 W7 O29 88.52(18) .
O23 W7 O29 86.58(18) .
O11 W7 O3 169.84(18) .
O28 W7 O3 83.36(16) .
O35 W7 O3 83.51(16) .
O23 W7 O3 71.75(15) .
O29 W7 O3 71.49(15) .
O12 W8 O30 103.7(2) .
O12 W8 O36 103.9(2) .
O30 W8 O36 85.55(18) .
O12 W8 O29 100.8(2) .
O30 W8 O29 155.50(18) .
O36 W8 O29 88.15(18) .
O12 W8 O24 99.9(2) .
O30 W8 O24 89.26(18) .
O36 W8 O24 156.19(18) .
O29 W8 O24 87.02(18) .
O12 W8 O3 169.75(18) .
O30 W8 O3 83.66(16) .
O36 W8 O3 83.60(16) .
O29 W8 O3 72.11(15) .
O24 W8 O3 72.73(16) .
O13 W9 O37 103.0(2) .
O13 W9 O30 104.3(2) .
O37 W9 O30 86.08(18) .
O13 W9 O25 102.2(2) .
O37 W9 O25 154.77(17) .
O30 W9 O25 88.12(19) .
O13 W9 O31 100.4(2) .
O37 W9 O31 88.31(19) .
O30 W9 O31 155.26(18) .
O25 W9 O31 86.77(19) .
O13 W9 O1 170.71(19) .
O37 W9 O1 83.00(16) .
O30 W9 O1 83.01(16) .
O25 W9 O1 71.92(16) .
O31 W9 O1 72.39(15) .
O14 W10 O32 104.0(2) .
O14 W10 O40 102.7(2) .
O32 W10 O40 88.98(18) .
O14 W10 O33 102.5(2) .
O32 W10 O33 84.96(18) .
O40 W10 O33 154.81(18) .
O14 W10 O38 100.7(2) .
O32 W10 O38 155.34(18) .
O40 W10 O38 86.91(18) .
O33 W10 O38 88.49(18) .
O14 W10 O4 171.0(2) .
O32 W10 O4 83.54(16) .
O40 W10 O4 72.16(16) .
O33 W10 O4 82.86(16) .
O38 W10 O4 72.05(16) .
O15 W11 O35 103.4(2) .
O15 W11 O34 103.3(2) .
O35 W11 O34 85.39(18) .
O15 W11 O39 102.0(2) .
O35 W11 O39 88.32(18) .
O34 W11 O39 154.76(18) .
O15 W11 O38 101.4(2) .
O35 W11 O38 155.21(18) .
O34 W11 O38 88.07(18) .
O39 W11 O38 87.49(18) .
O15 W11 O4 170.88(19) .
O35 W11 O4 83.48(16) .
O34 W11 O4 83.03(16) .
O39 W11 O4 71.97(16) .
O38 W11 O4 71.99(16) .
O16 W12 O37 102.1(2) .
O16 W12 O36 102.7(2) .
O37 W12 O36 85.32(18) .
O16 W12 O40 101.6(2) .
O37 W12 O40 88.68(18) .
O36 W12 O40 155.69(18) .
O16 W12 O39 102.7(2) .
O37 W12 O39 155.17(18) .
O36 W12 O39 88.25(18) .
O40 W12 O39 87.38(18) .
O16 W12 O4 171.95(18) .
O37 W12 O4 83.27(16) .
O36 W12 O4 83.62(16) .
O40 W12 O4 72.28(16) .
O39 W12 O4 72.18(16) .
N5 Cu1 N1 137.8(2) .
N5 Cu1 N18 108.6(2) .
N1 Cu1 N18 110.7(2) .
N5 Cu1 O13 97.50(19) .
N1 Cu1 O13 97.7(2) .
N18 Cu1 O13 89.4(2) .
N17 Cu2 N6 107.2(2) .
N17 Cu2 N25 133.5(2) .
N6 Cu2 N25 101.1(2) .
N17 Cu2 N30 110.1(2) 2_666
N6 Cu2 N30 108.7(2) 2_666
N25 Cu2 N30 94.3(2) 2_666
N13 Cu3 N9 146.6(2) .
N13 Cu3 N14 108.5(2) 2_755
N9 Cu3 N14 100.1(2) 2_755
C6 S1 C2 100.1(3) .
C8 S2 C3 97.5(3) .
C10 S3 C4 95.8(3) .
C12 S4 C5 100.8(3) .
C19 S5 C15 101.6(3) .
C21 S6 C16 99.5(4) .
C23 S7 C17 103.1(3) .
C25 S8 C18 99.6(3) .
P1 O1 W1 125.6(2) .
P1 O1 W4 126.1(2) .
W1 O1 W4 89.30(13) .
P1 O1 W9 126.1(2) .
W1 O1 W9 89.19(13) .
W4 O1 W9 88.68(13) .
P1 O2 W2 125.9(2) .
P1 O2 W6 125.9(2) .
W2 O2 W6 89.13(13) .
P1 O2 W5 125.6(2) .
W2 O2 W5 89.36(14) .
W6 O2 W5 89.21(13) .
P1 O3 W8 126.0(2) .
P1 O3 W3 126.2(2) .
W8 O3 W3 88.75(12) .
P1 O3 W7 125.7(2) .
W8 O3 W7 89.39(13) .
W3 O3 W7 88.83(13) .
P1 O4 W12 125.9(2) .
P1 O4 W10 126.2(2) .
W12 O4 W10 89.03(13) .
P1 O4 W11 125.9(2) .
W12 O4 W11 88.92(14) .
W10 O4 W11 89.01(13) .
W9 O13 Cu1 132.9(3) .
W1 O17 W2 151.3(2) .
W3 O18 W2 152.3(2) .
W1 O19 W3 151.1(2) .
W1 O20 W4 126.0(2) .
W2 O21 W5 124.9(2) .
W2 O22 W6 126.4(2) .
W3 O23 W7 127.4(2) .
W3 O24 W8 126.1(2) .
W9 O25 W1 126.8(2) .
W5 O26 W4 151.5(3) .
W6 O27 W5 126.4(2) .
W7 O28 W6 151.8(2) .
W8 O29 W7 126.9(2) .
W9 O30 W8 151.6(2) .
W4 O31 W9 126.3(2) .
W4 O32 W10 152.3(2) .
W5 O33 W10 152.1(2) .
W6 O34 W11 152.2(2) .
W11 O35 W7 152.1(3) .
W8 O36 W12 151.6(3) .
W9 O37 W12 152.0(2) .
W11 O38 W10 126.8(2) .
W11 O39 W12 126.8(2) .
W10 O40 W12 126.5(2) .
C6 N1 N2 106.7(6) .
C6 N1 Cu1 133.0(5) .
N2 N1 Cu1 120.2(5) .
N3 N2 N1 109.0(6) .
N2 N3 N4 108.0(6) .
N3 N4 C6 108.0(6) .
N3 N4 C7 122.1(7) .
C6 N4 C7 129.9(7) .
C8 N5 N6 105.3(5) .
C8 N5 Cu1 131.9(5) .
N6 N5 Cu1 122.5(4) .
N7 N6 N5 111.8(5) .
N7 N6 Cu2 122.5(5) .
N5 N6 Cu2 125.6(4) .
N6 N7 N8 105.6(6) .
C8 N8 N7 108.7(5) .
C8 N8 C9 130.5(7) .
N7 N8 C9 120.7(6) .
C10 N9 N10 107.2(6) .
C10 N9 Cu3 124.4(5) .
N10 N9 Cu3 127.5(5) .
N11 N10 N9 109.0(6) .
N10 N11 N12 107.2(6) .
N11 N12 C10 108.6(6) .
N11 N12 C11 122.3(6) .
C10 N12 C11 129.1(7) .
C12 N13 N14 106.0(5) .
C12 N13 Cu3 132.8(5) .
N14 N13 Cu3 120.7(4) .
N15 N14 N13 111.0(5) .
N15 N14 Cu3 116.8(4) 2_755
N13 N14 Cu3 129.2(4) 2_755
N14 N15 N16 105.9(5) .
C12 N16 N15 109.8(5) .
C12 N16 C13 129.8(6) .
N15 N16 C13 120.4(6) .
C19 N17 N18 105.2(5) .
C19 N17 Cu2 134.6(5) .
N18 N17 Cu2 117.4(4) .
N19 N18 N17 111.3(5) .
N19 N18 Cu1 121.7(5) .
N17 N18 Cu1 126.5(4) .
N18 N19 N20 106.0(5) .
C19 N20 N19 109.2(5) .
C19 N20 C20 129.2(6) .
N19 N20 C20 121.6(6) .
C21 N21 N22 105.1(12) .
N23 N22 N21 111.2(13) .
N22 N23 N24 106.4(11) .
N23 N24 C21 107.3(13) .
N23 N24 C22 123.5(11) .
C21 N24 C22 129.2(11) .
C23 N25 N26 106.3(6) .
C23 N25 Cu2 129.4(5) .
N26 N25 Cu2 124.0(5) .
N27 N26 N25 109.7(6) .
N26 N27 N28 107.3(6) .
C23 N28 N27 109.1(6) .
C23 N28 C24 130.2(7) .
N27 N28 C24 120.7(6) .
C25 N29 N30 105.2(6) .
N31 N30 N29 111.3(6) .
N31 N30 Cu2 121.3(5) 2_666
N29 N30 Cu2 116.8(4) 2_666
N30 N31 N32 106.2(6) .
N31 N32 C25 108.5(6) .
N31 N32 C26 122.1(6) .
C25 N32 C26 129.4(6) .
C3 C1 C4 110.2(6) .
C3 C1 C2 110.7(5) .
C4 C1 C2 107.7(5) .
C3 C1 C5 107.6(5) .
C4 C1 C5 110.2(5) .
C2 C1 C5 110.3(6) .
C1 C2 S1 110.2(5) .
C1 C3 S2 108.5(4) .
C1 C4 S3 109.2(5) .
C1 C5 S4 109.3(5) .
N1 C6 N4 108.3(6) .
N1 C6 S1 128.1(6) .
N4 C6 S1 123.5(6) .
N5 C8 N8 108.6(6) .
N5 C8 S2 125.9(5) .
N8 C8 S2 125.5(5) .
N9 C10 N12 108.0(6) .
N9 C10 S3 126.4(6) .
N12 C10 S3 125.6(6) .
N16 C12 N13 107.2(6) .
N16 C12 S4 124.3(5) .
N13 C12 S4 128.4(5) .
C16 C14 C18 113.5(6) .
C16 C14 C17 112.1(5) .
C18 C14 C17 103.3(5) .
C16 C14 C15 109.8(5) .
C18 C14 C15 111.5(5) .
C17 C14 C15 106.3(5) .
C14 C15 S5 120.0(5) .
C14 C16 S6 110.6(5) .
C14 C17 S7 118.2(5) .
C14 C18 S8 118.0(5) .
N17 C19 N20 108.2(6) .
N17 C19 S5 130.0(5) .
N20 C19 S5 121.8(5) .
N21 C21 N24 110.0(10) .
N21 C21 S6 128.9(8) .
N24 C21 S6 121.1(9) .
N28 C23 N25 107.6(6) .
N28 C23 S7 128.4(5) .
N25 C23 S7 123.9(5) .
N29 C25 N32 108.6(6) .
N29 C25 S8 128.6(5) .
N32 C25 S8 122.8(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O3 1.524(4) .
P1 O1 1.527(4) .
P1 O4 1.532(4) .
P1 O2 1.538(4) .
W1 O5 1.693(5) .
W1 O17 1.898(4) .
W1 O19 1.911(4) .
W1 O20 1.914(4) .
W1 O25 1.921(4) .
W1 O1 2.433(4) .
W2 O6 1.693(5) .
W2 O22 1.909(4) .
W2 O18 1.915(4) .
W2 O21 1.925(4) .
W2 O17 1.925(4) .
W2 O2 2.422(4) .
W3 O7 1.694(4) .
W3 O18 1.889(4) .
W3 O23 1.911(4) .
W3 O19 1.912(4) .
W3 O24 1.914(4) .
W3 O3 2.452(4) .
W4 O8 1.687(4) .
W4 O32 1.894(4) .
W4 O31 1.910(4) .
W4 O26 1.916(4) .
W4 O20 1.930(4) .
W4 O1 2.440(4) .
W5 O9 1.701(4) .
W5 O26 1.899(4) .
W5 O33 1.900(4) .
W5 O27 1.923(4) .
W5 O21 1.936(4) .
W5 O2 2.446(4) .
W6 O10 1.688(4) .
W6 O34 1.901(4) .
W6 O22 1.914(4) .
W6 O28 1.920(4) .
W6 O27 1.923(4) .
W6 O2 2.442(4) .
W7 O11 1.695(4) .
W7 O28 1.895(4) .
W7 O35 1.902(4) .
W7 O23 1.919(4) .
W7 O29 1.925(4) .
W7 O3 2.455(4) .
W8 O12 1.701(4) .
W8 O30 1.902(4) .
W8 O36 1.904(4) .
W8 O29 1.918(4) .
W8 O24 1.919(4) .
W8 O3 2.433(4) .
W9 O13 1.701(4) .
W9 O37 1.891(4) .
W9 O30 1.902(4) .
W9 O25 1.908(5) .
W9 O31 1.917(4) .
W9 O1 2.445(4) .
W10 O14 1.686(5) .
W10 O32 1.912(4) .
W10 O40 1.913(4) .
W10 O33 1.914(4) .
W10 O38 1.924(4) .
W10 O4 2.444(4) .
W11 O15 1.693(4) .
W11 O35 1.900(4) .
W11 O34 1.907(4) .
W11 O39 1.908(4) .
W11 O38 1.915(4) .
W11 O4 2.453(4) .
W12 O16 1.694(4) .
W12 O37 1.910(4) .
W12 O36 1.914(4) .
W12 O40 1.919(4) .
W12 O39 1.922(4) .
W12 O4 2.435(4) .
Cu1 N5 1.972(6) .
Cu1 N1 1.973(6) .
Cu1 N18 2.079(6) .
Cu1 O13 2.330(5) .
Cu2 N17 1.997(6) .
Cu2 N6 2.042(6) .
Cu2 N25 2.046(6) .
Cu2 N30 2.063(6) 2_666
Cu3 N13 1.926(5) .
Cu3 N9 1.955(6) .
Cu3 N14 2.151(6) 2_755
S1 C6 1.733(7) .
S1 C2 1.839(7) .
S2 C8 1.738(7) .
S2 C3 1.845(7) .
S3 C10 1.729(8) .
S3 C4 1.824(7) .
S4 C12 1.736(7) .
S4 C5 1.838(7) .
S5 C19 1.736(7) .
S5 C15 1.809(6) .
S6 C21 1.753(10) .
S6 C16 1.822(7) .
S7 C23 1.756(8) .
S7 C17 1.813(7) .
S8 C25 1.724(7) .
S8 C18 1.823(8) .
N1 C6 1.319(9) .
N1 N2 1.360(9) .
N2 N3 1.302(10) .
N3 N4 1.331(9) .
N4 C6 1.342(9) .
N4 C7 1.450(10) .
N5 C8 1.326(8) .
N5 N6 1.341(8) .
N6 N7 1.297(8) .
N7 N8 1.344(8) .
N8 C8 1.330(9) .
N8 C9 1.468(9) .
N9 C10 1.305(10) .
N9 N10 1.352(8) .
N10 N11 1.304(9) .
N11 N12 1.326(9) .
N12 C10 1.337(9) .
N12 C11 1.476(11) .
N13 C12 1.340(9) .
N13 N14 1.345(7) .
N14 N15 1.297(7) .
N14 Cu3 2.151(6) 2_755
N15 N16 1.340(8) .
N16 C12 1.327(9) .
N16 C13 1.460(9) .
N17 C19 1.332(8) .
N17 N18 1.372(8) .
N18 N19 1.291(8) .
N19 N20 1.351(8) .
N20 C19 1.340(9) .
N20 C20 1.459(8) .
N21 C21 1.299(13) .
N21 N22 1.350(14) .
N22 N23 1.30(2) .
N23 N24 1.335(17) .
N24 C21 1.344(12) .
N24 C22 1.45(2) .
N25 C23 1.333(9) .
N25 N26 1.355(8) .
N26 N27 1.282(9) .
N27 N28 1.340(9) .
N28 C23 1.313(9) .
N28 C24 1.469(9) .
N29 C25 1.318(9) .
N29 N30 1.363(8) .
N30 N31 1.292(9) .
N30 Cu2 2.063(6) 2_666
N31 N32 1.341(9) .
N32 C25 1.346(8) .
N32 C26 1.456(9) .
C1 C3 1.536(9) .
C1 C4 1.540(9) .
C1 C2 1.543(9) .
C1 C5 1.550(9) .
C14 C16 1.529(9) .
C14 C18 1.544(9) .
C14 C17 1.553(9) .
C14 C15 1.556(9) .
