#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:20:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209187.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_7209187
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(P1Mo12O40)](H2O)3'
_chemical_formula_sum            'C26 H46 Cu3 Mo12 N32 O43 P S8'
_chemical_formula_weight         3124.30
_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                92.366(6)
_cell_angle_beta                 91.564(5)
_cell_angle_gamma                105.990(5)
_cell_formula_units_Z            2
_cell_length_a                   13.063(3)
_cell_length_b                   13.512(4)
_cell_length_c                   23.709(6)
_cell_measurement_reflns_used    26154
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.264
_cell_volume                     4016.2(18)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    2.916
_exptl_absorpt_correction_T_max  0.4284
_exptl_absorpt_correction_T_min  0.4037
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.802
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1134
_refine_ls_number_reflns         13998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0239
_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)+(0.0265P)²+7.0775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                12119
_reflns_number_total             13998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26820e.txt
_cod_data_source_block           3
_cod_original_cell_volume        4016.3(18)
_cod_database_code               7209187
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 0.17634(6) 0.00328(6) 0.75819(3) 0.01592(17) Uani 1 1 d .
Mo1 Mo 0.21731(3) 0.17888(3) 0.649036(15) 0.03440(9) Uani 1 1 d .
Mo2 Mo -0.04170(2) -0.01609(2) 0.662292(13) 0.02446(7) Uani 1 1 d .
Mo3 Mo 0.04585(3) 0.20308(3) 0.768012(14) 0.03020(8) Uani 1 1 d .
Mo4 Mo 0.34694(3) -0.00807(3) 0.645337(14) 0.03111(8) Uani 1 1 d .
Mo5 Mo 0.08732(3) -0.20378(2) 0.655007(14) 0.02893(8) Uani 1 1 d .
Mo6 Mo -0.07199(2) -0.18839(3) 0.765194(14) 0.02822(8) Uani 1 1 d .
Mo7 Mo 0.01143(3) 0.02965(3) 0.871641(15) 0.03361(9) Uani 1 1 d .
Mo8 Mo 0.25055(2) 0.21113(2) 0.861157(13) 0.02540(7) Uani 1 1 d .
Mo9 Mo 0.42344(3) 0.19164(3) 0.743070(13) 0.02804(8) Uani 1 1 d .
Mo10 Mo 0.30753(3) -0.19596(3) 0.757835(14) 0.03027(8) Uani 1 1 d .
Mo11 Mo 0.15046(2) -0.17459(3) 0.867868(14) 0.02835(8) Uani 1 1 d .
Mo12 Mo 0.38836(2) 0.00495(2) 0.855288(14) 0.02821(8) Uani 1 1 d .
Cu1 Cu 0.60015(4) 0.45237(4) 0.73248(2) 0.03848(12) Uani 1 1 d .
Cu2 Cu 0.67276(4) 0.47575(4) 0.88114(2) 0.03259(11) Uani 1 1 d .
Cu3 Cu 0.99834(4) 0.13393(4) 0.48221(2) 0.03892(12) Uani 1 1 d .
S1 S 0.56315(8) 0.28105(7) 0.60176(4) 0.0322(2) Uani 1 1 d .
S2 S 0.85269(9) 0.47668(8) 0.66346(4) 0.0402(3) Uani 1 1 d .
S3 S 0.99267(8) 0.30946(9) 0.59261(4) 0.0381(2) Uani 1 1 d .
S4 S 0.71961(9) 0.13865(8) 0.51434(4) 0.0380(2) Uani 1 1 d .
S5 S 0.45099(7) 0.58232(8) 0.94538(4) 0.0314(2) Uani 1 1 d .
S6 S 0.67817(9) 0.89586(9) 0.85894(4) 0.0407(3) Uani 1 1 d .
S7 S 0.84111(8) 0.72884(9) 0.92354(4) 0.0383(2) Uani 1 1 d .
S8 S 0.45638(9) 0.83931(8) 0.97083(4) 0.0369(2) Uani 1 1 d .
O1 O 0.25575(17) 0.06462(17) 0.71706(9) 0.0193(5) Uani 1 1 d .
O2 O 0.08055(17) -0.06796(16) 0.72461(9) 0.0187(5) Uani 1 1 d .
O3 O 0.13841(17) 0.07841(17) 0.79713(9) 0.0186(5) Uani 1 1 d .
O4 O 0.23090(17) -0.06121(16) 0.79372(9) 0.0190(5) Uani 1 1 d .
O5 O 0.2139(2) 0.2645(2) 0.60005(12) 0.0401(7) Uani 1 1 d .
O6 O -0.1348(2) 0.0056(2) 0.61851(10) 0.0308(6) Uani 1 1 d .
O7 O -0.0196(2) 0.2919(2) 0.75634(12) 0.0399(7) Uani 1 1 d .
O8 O 0.4158(2) -0.0407(2) 0.59243(11) 0.0397(7) Uani 1 1 d .
O9 O 0.0723(2) -0.3007(2) 0.60631(12) 0.0375(7) Uani 1 1 d .
O10 O -0.1831(2) -0.2748(2) 0.78272(11) 0.0364(6) Uani 1 1 d .
O11 O -0.0725(2) 0.0177(2) 0.92465(12) 0.0424(7) Uani 1 1 d .
O12 O 0.3095(2) 0.3092(2) 0.90767(11) 0.0331(6) Uani 1 1 d .
O13 O 0.5438(2) 0.2786(2) 0.75042(11) 0.0333(6) Uani 1 1 d .
O14 O 0.3613(2) -0.2921(2) 0.74348(12) 0.0412(7) Uani 1 1 d .
O15 O 0.1126(2) -0.2569(2) 0.91922(12) 0.0399(7) Uani 1 1 d .
O16 O 0.4950(2) 0.0334(2) 0.89953(11) 0.0350(6) Uani 1 1 d .
O17 O 0.08802(19) 0.07639(19) 0.63582(10) 0.0269(5) Uani 1 1 d .
O18 O -0.03128(19) 0.09056(18) 0.71898(10) 0.0251(5) Uani 1 1 d .
O19 O 0.1495(2) 0.22773(18) 0.71062(10) 0.0272(5) Uani 1 1 d .
O20 O 0.2926(2) 0.09432(19) 0.61051(10) 0.0279(6) Uani 1 1 d .
O21 O -0.00348(19) -0.12709(18) 0.62193(10) 0.0249(5) Uani 1 1 d .
O22 O -0.12636(18) -0.11397(18) 0.70875(10) 0.0249(5) Uani 1 1 d .
O23 O -0.02883(19) 0.13401(19) 0.83010(11) 0.0286(6) Uani 1 1 d .
O24 O 0.1560(2) 0.27428(18) 0.82125(10) 0.0261(5) Uani 1 1 d .
O25 O 0.35437(19) 0.24835(18) 0.68684(10) 0.0267(5) Uani 1 1 d .
O26 O 0.20783(19) -0.10396(18) 0.63081(10) 0.0267(5) Uani 1 1 d .
O27 O -0.02847(19) -0.26134(18) 0.70353(10) 0.0266(5) Uani 1 1 d .
O28 O -0.06369(19) -0.07217(18) 0.81721(10) 0.0255(5) Uani 1 1 d .
O29 O 0.13062(19) 0.14047(18) 0.90235(10) 0.0254(5) Uani 1 1 d .
O30 O 0.34288(19) 0.23659(18) 0.79920(10) 0.0260(5) Uani 1 1 d .
O31 O 0.45147(19) 0.10087(19) 0.68386(10) 0.0270(5) Uani 1 1 d .
O32 O 0.36231(19) -0.09943(18) 0.70192(10) 0.0266(5) Uani 1 1 d .
O33 O 0.18101(19) -0.23442(18) 0.71030(10) 0.0253(5) Uani 1 1 d .
O34 O 0.03258(18) -0.21656(18) 0.81382(10) 0.0253(5) Uani 1 1 d .
O35 O 0.09117(19) -0.06491(18) 0.88870(10) 0.0267(5) Uani 1 1 d .
O36 O 0.31821(19) 0.10785(18) 0.87835(10) 0.0251(5) Uani 1 1 d .
O37 O 0.43745(19) 0.09074(18) 0.79500(10) 0.0266(5) Uani 1 1 d .
O38 O 0.22365(19) -0.24886(18) 0.82088(10) 0.0265(5) Uani 1 1 d .
O39 O 0.28623(19) -0.09287(19) 0.89689(10) 0.0265(5) Uani 1 1 d .
O40 O 0.40907(19) -0.11055(18) 0.81234(10) 0.0264(5) Uani 1 1 d .
O1W O 0.4019(4) 0.7203(3) 0.5866(3) 0.1140(18) Uani 1 1 d .
H1WA H 0.3759 0.7454 0.5592 0.137 Uiso 1 1 d R
H1WB H 0.3978 0.7555 0.6166 0.137 Uiso 1 1 d R
O2W O 0.6603(5) 0.6783(5) 0.6095(2) 0.133(2) Uani 1 1 d .
H2WA H 0.6527 0.6228 0.5896 0.160 Uiso 1 1 d R
H2WB H 0.7232 0.7158 0.6051 0.160 Uiso 1 1 d R
O3W O 0.2238(4) 0.4688(4) 0.70116(19) 0.0992(15) Uani 1 1 d .
H3WA H 0.2819 0.5082 0.7154 0.119 Uiso 1 1 d R
H3WB H 0.1823 0.5062 0.6950 0.119 Uiso 1 1 d R
N1 N 0.5252(3) 0.4479(2) 0.65898(14) 0.0333(7) Uani 1 1 d .
N2 N 0.4658(3) 0.5143(3) 0.64916(17) 0.0469(9) Uani 1 1 d .
N3 N 0.4231(3) 0.4967(3) 0.59909(18) 0.0499(10) Uani 1 1 d .
N4 N 0.4531(3) 0.4171(3) 0.57536(14) 0.0361(8) Uani 1 1 d .
N5 N 0.7485(2) 0.4785(2) 0.76166(13) 0.0289(7) Uani 1 1 d .
N6 N 0.7759(2) 0.4958(2) 0.81765(13) 0.0320(7) Uani 1 1 d .
N7 N 0.8792(3) 0.5204(3) 0.82567(14) 0.0341(7) Uani 1 1 d .
N8 N 0.9193(2) 0.5180(2) 0.77437(14) 0.0302(7) Uani 1 1 d .
N9 N 1.0741(2) 0.2808(2) 0.49039(13) 0.0296(7) Uani 1 1 d .
N10 N 1.1467(3) 0.3360(3) 0.45599(14) 0.0358(8) Uani 1 1 d .
N11 N 1.1890(3) 0.4268(3) 0.47934(15) 0.0385(8) Uani 1 1 d .
N12 N 1.1444(3) 0.4312(2) 0.52932(14) 0.0337(7) Uani 1 1 d .
N13 N 0.8682(2) 0.0297(2) 0.49815(12) 0.0257(7) Uani 1 1 d .
N14 N 0.8690(2) -0.0700(2) 0.50192(13) 0.0276(7) Uani 1 1 d .
N15 N 0.7767(2) -0.1266(2) 0.51562(13) 0.0301(7) Uani 1 1 d .
N16 N 0.7149(2) -0.0635(2) 0.52148(13) 0.0289(7) Uani 1 1 d .
N17 N 0.5420(2) 0.5116(2) 0.85264(12) 0.0276(7) Uani 1 1 d .
N18 N 0.5081(3) 0.4828(2) 0.79789(13) 0.0315(7) Uani 1 1 d .
N19 N 0.4114(3) 0.4862(3) 0.78929(13) 0.0332(7) Uani 1 1 d .
N20 N 0.3816(2) 0.5191(2) 0.83844(13) 0.0272(7) Uani 1 1 d .
N21 N 0.6085(4) 0.7875(4) 0.75781(17) 0.0668(13) Uani 1 1 d .
N22 N 0.5984(5) 0.8137(7) 0.7037(2) 0.098(2) Uani 1 1 d .
N23 N 0.6294(5) 0.9131(7) 0.6997(2) 0.097(2) Uani 1 1 d .
N24 N 0.6584(3) 0.9549(5) 0.75271(19) 0.0709(15) Uani 1 1 d .
N25 N 0.7748(3) 0.5261(3) 0.94940(13) 0.0332(7) Uani 1 1 d .
N26 N 0.7995(3) 0.4630(3) 0.98757(15) 0.0414(8) Uani 1 1 d .
N27 N 0.8744(3) 0.5165(3) 1.02267(15) 0.0442(9) Uani 1 1 d .
N28 N 0.8987(3) 0.6148(3) 1.00735(14) 0.0361(8) Uani 1 1 d .
N29 N 0.4356(3) 0.7032(2) 1.05593(13) 0.0333(7) Uani 1 1 d .
N30 N 0.3672(3) 0.6771(2) 1.09862(14) 0.0354(8) Uani 1 1 d .
N31 N 0.2967(3) 0.7284(3) 1.09826(15) 0.0393(8) Uani 1 1 d .
N32 N 0.3183(2) 0.7901(2) 1.05491(14) 0.0312(7) Uani 1 1 d .
C1 C 0.7790(3) 0.3011(3) 0.59421(15) 0.0250(8) Uani 1 1 d .
C2 C 0.6891(3) 0.3404(3) 0.56843(16) 0.0267(8) Uani 1 1 d .
H2A H 0.6815 0.3234 0.5281 0.032 Uiso 1 1 calc R
H2B H 0.7067 0.4148 0.5741 0.032 Uiso 1 1 calc R
C3 C 0.7993(3) 0.3353(3) 0.65724(15) 0.0286(8) Uani 1 1 d .
H3A H 0.8499 0.3033 0.6741 0.034 Uiso 1 1 calc R
H3B H 0.7333 0.3141 0.6770 0.034 Uiso 1 1 calc R
C4 C 0.8799(3) 0.3467(3) 0.56130(15) 0.0282(8) Uani 1 1 d .
H4A H 0.8957 0.4213 0.5625 0.034 Uiso 1 1 calc R
H4B H 0.8681 0.3216 0.5221 0.034 Uiso 1 1 calc R
C5 C 0.7495(3) 0.1825(3) 0.58942(15) 0.0303(8) Uani 1 1 d .
H5A H 0.6878 0.1539 0.6115 0.036 Uiso 1 1 calc R
H5B H 0.8084 0.1589 0.6040 0.036 Uiso 1 1 calc R
C6 C 0.5153(3) 0.3879(3) 0.61274(15) 0.0271(8) Uani 1 1 d .
C7 C 0.4157(4) 0.3744(4) 0.51828(19) 0.0514(12) Uani 1 1 d .
H7A H 0.4736 0.3600 0.4985 0.077 Uiso 1 1 calc R
H7B H 0.3894 0.4233 0.4983 0.077 Uiso 1 1 calc R
H7C H 0.3595 0.3118 0.5206 0.077 Uiso 1 1 calc R
C8 C 0.8393(3) 0.4919(3) 0.73570(16) 0.0274(8) Uani 1 1 d .
C9 C 1.0341(3) 0.5412(3) 0.7680(2) 0.0429(11) Uani 1 1 d .
H9A H 1.0479 0.5129 0.7321 0.064 Uiso 1 1 calc R
H9B H 1.0651 0.5113 0.7977 0.064 Uiso 1 1 calc R
H9C H 1.0648 0.6145 0.7699 0.064 Uiso 1 1 calc R
C10 C 1.0734(3) 0.3409(3) 0.53541(16) 0.0285(8) Uani 1 1 d .
C11 C 1.1758(4) 0.5221(4) 0.5682(2) 0.0560(13) Uani 1 1 d .
H11A H 1.1249 0.5612 0.5647 0.084 Uiso 1 1 calc R
H11B H 1.2450 0.5640 0.5592 0.084 Uiso 1 1 calc R
H11C H 1.1780 0.5008 0.6063 0.084 Uiso 1 1 calc R
C12 C 0.7705(3) 0.0321(3) 0.51132(14) 0.0246(8) Uani 1 1 d .
C13 C 0.6059(3) -0.1009(4) 0.5390(2) 0.0575(14) Uani 1 1 d .
H13A H 0.5881 -0.0480 0.5617 0.086 Uiso 1 1 calc R
H13B H 0.5992 -0.1607 0.5607 0.086 Uiso 1 1 calc R
H13C H 0.5585 -0.1189 0.5063 0.086 Uiso 1 1 calc R
C14 C 0.6357(3) 0.7615(3) 0.94565(15) 0.0268(8) Uani 1 1 d .
C15 C 0.5902(3) 0.6497(3) 0.96369(15) 0.0281(8) Uani 1 1 d .
H15A H 0.5998 0.6504 1.0044 0.034 Uiso 1 1 calc R
H15B H 0.6337 0.6088 0.9476 0.034 Uiso 1 1 calc R
C16 C 0.6158(3) 0.7677(3) 0.88189(15) 0.0307(8) Uani 1 1 d .
H16A H 0.5397 0.7501 0.8733 0.037 Uiso 1 1 calc R
H16B H 0.6442 0.7181 0.8614 0.037 Uiso 1 1 calc R
C17 C 0.7563(3) 0.7916(3) 0.96277(16) 0.0306(8) Uani 1 1 d .
H17A H 0.7631 0.7778 1.0023 0.037 Uiso 1 1 calc R
H17B H 0.7844 0.8654 0.9596 0.037 Uiso 1 1 calc R
C18 C 0.5949(3) 0.8398(3) 0.98131(16) 0.0298(8) Uani 1 1 d .
H18A H 0.6389 0.9083 0.9742 0.036 Uiso 1 1 calc R
H18B H 0.6066 0.8284 1.0208 0.036 Uiso 1 1 calc R
C19 C 0.4615(3) 0.5353(3) 0.87713(15) 0.0243(8) Uani 1 1 d .
C20 C 0.2744(3) 0.5308(3) 0.84454(18) 0.0372(9) Uani 1 1 d .
H20A H 0.2323 0.4740 0.8643 0.056 Uiso 1 1 calc R
H20B H 0.2419 0.5317 0.8078 0.056 Uiso 1 1 calc R
H20C H 0.2786 0.5942 0.8655 0.056 Uiso 1 1 calc R
C21 C 0.6451(3) 0.8756(4) 0.78667(19) 0.0487(12) Uani 1 1 d .
C22 C 0.6949(5) 1.0630(6) 0.7656(3) 0.099(3) Uani 1 1 d .
H22A H 0.6542 1.0813 0.7954 0.149 Uiso 1 1 calc R
H22B H 0.6862 1.0992 0.7326 0.149 Uiso 1 1 calc R
H22C H 0.7689 1.0813 0.7775 0.149 Uiso 1 1 calc R
C23 C 0.8368(3) 0.6201(3) 0.96217(16) 0.0320(9) Uani 1 1 d .
C24 C 0.9833(4) 0.6937(4) 1.0376(2) 0.0500(12) Uani 1 1 d .
H24A H 0.9924 0.7582 1.0200 0.075 Uiso 1 1 calc R
H24B H 1.0485 0.6742 1.0366 0.075 Uiso 1 1 calc R
H24C H 0.9646 0.7009 1.0761 0.075 Uiso 1 1 calc R
C25 C 0.4022(3) 0.7740(3) 1.02927(16) 0.0283(8) Uani 1 1 d .
C26 C 0.2573(4) 0.8625(3) 1.0429(2) 0.0480(11) Uani 1 1 d .
H26A H 0.3044 0.9310 1.0434 0.072 Uiso 1 1 calc R
H26B H 0.2052 0.8592 1.0711 0.072 Uiso 1 1 calc R
H26C H 0.2219 0.8450 1.0064 0.072 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'
Mo Mo -1.6832 0.6857 '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
O2 P1 O4 109.57(13) .
O2 P1 O3 109.47(13) .
O4 P1 O3 109.56(13) .
O2 P1 O1 109.39(13) .
O4 P1 O1 109.53(13) .
O3 P1 O1 109.31(13) .
O5 Mo1 O17 103.70(12) .
O5 Mo1 O19 101.97(13) .
O17 Mo1 O19 86.08(11) .
O5 Mo1 O20 100.94(13) .
O17 Mo1 O20 90.80(11) .
O19 Mo1 O20 156.97(10) .
O5 Mo1 O25 99.38(12) .
O17 Mo1 O25 156.90(10) .
O19 Mo1 O25 88.23(11) .
O20 Mo1 O25 85.75(11) .
O5 Mo1 O1 169.86(11) .
O17 Mo1 O1 84.81(9) .
O19 Mo1 O1 83.90(9) .
O20 Mo1 O1 73.09(9) .
O25 Mo1 O1 72.32(9) .
O6 Mo2 O22 101.04(12) .
O6 Mo2 O18 100.35(11) .
O22 Mo2 O18 90.68(10) .
O6 Mo2 O21 101.92(11) .
O22 Mo2 O21 88.83(10) .
O18 Mo2 O21 157.40(10) .
O6 Mo2 O17 101.95(12) .
O22 Mo2 O17 156.99(10) .
O18 Mo2 O17 84.16(10) .
O21 Mo2 O17 87.50(10) .
O6 Mo2 O2 173.37(10) .
O22 Mo2 O2 73.83(9) .
O18 Mo2 O2 84.09(9) .
O21 Mo2 O2 74.08(9) .
O17 Mo2 O2 83.32(9) .
O7 Mo3 O18 101.93(12) .
O7 Mo3 O24 102.33(12) .
O18 Mo3 O24 155.71(10) .
O7 Mo3 O23 101.59(13) .
O18 Mo3 O23 88.74(11) .
O24 Mo3 O23 87.62(11) .
O7 Mo3 O19 102.53(13) .
O18 Mo3 O19 85.18(10) .
O24 Mo3 O19 88.39(11) .
O23 Mo3 O19 155.85(10) .
O7 Mo3 O3 173.04(11) .
O18 Mo3 O3 82.59(9) .
O24 Mo3 O3 73.38(9) .
O23 Mo3 O3 73.02(9) .
O19 Mo3 O3 83.02(9) .
O8 Mo4 O31 101.78(13) .
O8 Mo4 O32 102.55(13) .
O31 Mo4 O32 90.40(11) .
O8 Mo4 O20 100.50(13) .
O31 Mo4 O20 87.99(11) .
O32 Mo4 O20 156.72(10) .
O8 Mo4 O26 101.73(12) .
O31 Mo4 O26 156.49(10) .
O32 Mo4 O26 84.55(10) .
O20 Mo4 O26 87.72(11) .
O8 Mo4 O1 171.57(11) .
O31 Mo4 O1 73.40(9) .
O32 Mo4 O1 84.58(9) .
O20 Mo4 O1 72.71(9) .
O26 Mo4 O1 83.26(9) .
O9 Mo5 O26 102.63(13) .
O9 Mo5 O33 102.58(12) .
O26 Mo5 O33 86.48(10) .
O9 Mo5 O27 100.98(13) .
O26 Mo5 O27 156.38(10) .
O33 Mo5 O27 87.72(10) .
O9 Mo5 O21 101.08(12) .
O26 Mo5 O21 89.14(10) .
O33 Mo5 O21 156.33(10) .
O27 Mo5 O21 87.05(10) .
O9 Mo5 O2 171.52(11) .
O26 Mo5 O2 83.70(9) .
O33 Mo5 O2 83.28(9) .
O27 Mo5 O2 72.88(9) .
O21 Mo5 O2 73.13(9) .
O10 Mo6 O34 102.45(12) .
O10 Mo6 O27 101.03(12) .
O34 Mo6 O27 90.67(11) .
O10 Mo6 O28 103.18(12) .
O34 Mo6 O28 85.49(10) .
O27 Mo6 O28 155.75(10) .
O10 Mo6 O22 101.63(12) .
O34 Mo6 O22 155.83(10) .
O27 Mo6 O22 86.76(10) .
O28 Mo6 O22 87.05(10) .
O10 Mo6 O2 171.27(11) .
O34 Mo6 O2 84.17(9) .
O27 Mo6 O2 72.94(9) .
O28 Mo6 O2 82.84(9) .
O22 Mo6 O2 72.09(9) .
O11 Mo7 O28 103.28(13) .
O11 Mo7 O35 103.05(13) .
O28 Mo7 O35 85.76(10) .
O11 Mo7 O23 100.30(13) .
O28 Mo7 O23 89.95(11) .
O35 Mo7 O23 156.62(10) .
O11 Mo7 O29 100.94(13) .
O28 Mo7 O29 155.78(10) .
O35 Mo7 O29 88.50(11) .
O23 Mo7 O29 86.04(11) .
O11 Mo7 O3 170.29(11) .
O28 Mo7 O3 83.79(9) .
O35 Mo7 O3 83.91(9) .
O23 Mo7 O3 72.77(9) .
O29 Mo7 O3 72.20(9) .
O12 Mo8 O36 103.37(12) .
O12 Mo8 O30 102.38(12) .
O36 Mo8 O30 85.27(10) .
O12 Mo8 O29 100.81(12) .
O36 Mo8 O29 89.33(10) .
O30 Mo8 O29 156.81(10) .
O12 Mo8 O24 99.28(12) .
O36 Mo8 O24 157.33(10) .
O30 Mo8 O24 88.86(10) .
O29 Mo8 O24 87.50(11) .
O12 Mo8 O3 170.32(11) .
O36 Mo8 O3 84.28(9) .
O30 Mo8 O3 83.98(9) .
O29 Mo8 O3 73.04(9) .
O24 Mo8 O3 73.32(9) .
O13 Mo9 O25 102.15(12) .
O13 Mo9 O30 103.62(12) .
O25 Mo9 O30 90.01(11) .
O13 Mo9 O37 102.01(12) .
O25 Mo9 O37 155.78(10) .
O30 Mo9 O37 85.83(10) .
O13 Mo9 O31 99.92(12) .
O25 Mo9 O31 87.26(11) .
O30 Mo9 O31 156.34(10) .
O37 Mo9 O31 87.09(11) .
O13 Mo9 O1 171.10(10) .
O25 Mo9 O1 72.91(9) .
O30 Mo9 O1 83.99(9) .
O37 Mo9 O1 82.92(9) .
O31 Mo9 O1 72.74(9) .
O14 Mo10 O33 101.87(13) .
O14 Mo10 O32 103.77(13) .
O33 Mo10 O32 84.90(10) .
O14 Mo10 O38 100.29(13) .
O33 Mo10 O38 89.25(10) .
O32 Mo10 O38 155.91(10) .
O14 Mo10 O40 102.31(13) .
O33 Mo10 O40 155.83(10) .
O32 Mo10 O40 89.17(10) .
O38 Mo10 O40 86.68(11) .
O14 Mo10 O4 171.38(11) .
O33 Mo10 O4 83.28(9) .
O32 Mo10 O4 83.45(9) .
O38 Mo10 O4 72.66(9) .
O40 Mo10 O4 72.75(9) .
O15 Mo11 O39 101.70(12) .
O15 Mo11 O35 103.01(13) .
O39 Mo11 O35 89.37(11) .
O15 Mo11 O38 100.88(13) .
O39 Mo11 O38 87.87(11) .
O35 Mo11 O38 156.02(10) .
O15 Mo11 O34 102.82(12) .
O39 Mo11 O34 155.48(10) .
O35 Mo11 O34 85.14(10) .
O38 Mo11 O34 87.57(10) .
O15 Mo11 O4 171.44(11) .
O39 Mo11 O4 72.78(9) .
O35 Mo11 O4 83.70(9) .
O38 Mo11 O4 72.73(9) .
O34 Mo11 O4 82.87(9) .
O16 Mo12 O37 102.16(12) .
O16 Mo12 O40 100.97(12) .
O37 Mo12 O40 90.09(11) .
O16 Mo12 O39 101.52(12) .
O37 Mo12 O39 156.25(10) .
O40 Mo12 O39 87.11(11) .
O16 Mo12 O36 101.95(12) .
O37 Mo12 O36 85.29(10) .
O40 Mo12 O36 157.09(10) .
O39 Mo12 O36 88.17(10) .
O16 Mo12 O4 172.04(10) .
O37 Mo12 O4 83.63(9) .
O40 Mo12 O4 73.35(9) .
O39 Mo12 O4 72.97(9) .
O36 Mo12 O4 83.83(9) .
N1 Cu1 N5 137.52(13) .
N1 Cu1 N18 110.61(13) .
N5 Cu1 N18 108.56(13) .
N1 Cu1 O13 99.04(12) .
N5 Cu1 O13 97.34(11) .
N18 Cu1 O13 89.14(11) .
N17 Cu2 N6 107.34(13) .
N17 Cu2 N25 133.46(13) .
N6 Cu2 N25 101.04(13) .
N17 Cu2 N30 109.57(13) 2_667
N6 Cu2 N30 108.88(13) 2_667
N25 Cu2 N30 94.60(14) 2_667
N13 Cu3 N9 144.89(13) .
N13 Cu3 N14 107.72(12) 2_756
N9 Cu3 N14 99.27(12) 2_756
C6 S1 C2 100.46(17) .
C8 S2 C3 97.34(17) .
C10 S3 C4 95.36(17) .
C12 S4 C5 100.68(17) .
C19 S5 C15 100.86(17) .
C21 S6 C16 99.5(2) .
C23 S7 C17 102.92(18) .
C25 S8 C18 100.15(18) .
P1 O1 Mo1 125.51(12) .
P1 O1 Mo9 125.98(12) .
Mo1 O1 Mo9 89.60(7) .
P1 O1 Mo4 125.88(12) .
Mo1 O1 Mo4 89.44(8) .
Mo9 O1 Mo4 88.72(7) .
P1 O2 Mo2 126.57(12) .
P1 O2 Mo5 125.72(12) .
Mo2 O2 Mo5 89.47(7) .
P1 O2 Mo6 125.54(12) .
Mo2 O2 Mo6 88.81(7) .
Mo5 O2 Mo6 88.80(7) .
P1 O3 Mo8 125.96(12) .
P1 O3 Mo3 126.50(12) .
Mo8 O3 Mo3 88.62(7) .
P1 O3 Mo7 125.50(12) .
Mo8 O3 Mo7 89.38(7) .
Mo3 O3 Mo7 88.92(7) .
P1 O4 Mo12 125.96(12) .
P1 O4 Mo10 126.16(12) .
Mo12 O4 Mo10 88.81(7) .
P1 O4 Mo11 126.39(12) .
Mo12 O4 Mo11 88.72(7) .
Mo10 O4 Mo11 88.63(7) .
Mo9 O13 Cu1 131.83(15) .
Mo1 O17 Mo2 151.41(14) .
Mo2 O18 Mo3 153.34(14) .
Mo1 O19 Mo3 150.57(14) .
Mo1 O20 Mo4 124.71(12) .
Mo2 O21 Mo5 123.14(12) .
Mo2 O22 Mo6 125.17(12) .
Mo3 O23 Mo7 125.24(13) .
Mo3 O24 Mo8 124.58(12) .
Mo9 O25 Mo1 125.15(12) .
Mo5 O26 Mo4 151.21(14) .
Mo6 O27 Mo5 125.36(12) .
Mo7 O28 Mo6 151.36(14) .
Mo8 O29 Mo7 125.33(12) .
Mo9 O30 Mo8 151.48(14) .
Mo4 O31 Mo9 125.01(13) .
Mo4 O32 Mo10 152.73(14) .
Mo5 O33 Mo10 151.40(14) .
Mo6 O34 Mo11 152.13(14) .
Mo11 O35 Mo7 151.81(14) .
Mo8 O36 Mo12 151.12(14) .
Mo12 O37 Mo9 151.84(14) .
Mo11 O38 Mo10 125.88(12) .
Mo11 O39 Mo12 125.40(12) .
Mo12 O40 Mo10 125.06(12) .
C6 N1 N2 106.3(3) .
C6 N1 Cu1 133.0(3) .
N2 N1 Cu1 120.6(3) .
N3 N2 N1 110.0(3) .
N2 N3 N4 107.1(3) .
C6 N4 N3 108.2(3) .
C6 N4 C7 130.0(4) .
N3 N4 C7 121.8(4) .
C8 N5 N6 105.6(3) .
C8 N5 Cu1 131.8(3) .
N6 N5 Cu1 122.3(2) .
N7 N6 N5 110.6(3) .
N7 N6 Cu2 123.7(2) .
N5 N6 Cu2 125.6(2) .
N6 N7 N8 106.2(3) .
C8 N8 N7 108.9(3) .
C8 N8 C9 130.4(3) .
N7 N8 C9 120.6(3) .
C10 N9 N10 107.0(3) .
C10 N9 Cu3 124.8(3) .
N10 N9 Cu3 127.7(3) .
N11 N10 N9 109.2(3) .
N10 N11 N12 107.6(3) .
C10 N12 N11 108.0(3) .
C10 N12 C11 129.4(4) .
N11 N12 C11 122.7(4) .
C12 N13 N14 105.5(3) .
C12 N13 Cu3 134.3(3) .
N14 N13 Cu3 119.9(2) .
N15 N14 N13 110.9(3) .
N15 N14 Cu3 115.4(2) 2_756
N13 N14 Cu3 129.8(2) 2_756
N14 N15 N16 106.3(3) .
C12 N16 N15 109.4(3) .
C12 N16 C13 129.4(3) .
N15 N16 C13 121.1(3) .
C19 N17 N18 105.7(3) .
C19 N17 Cu2 134.3(3) .
N18 N17 Cu2 117.6(2) .
N19 N18 N17 110.9(3) .
N19 N18 Cu1 122.1(2) .
N17 N18 Cu1 126.6(2) .
N18 N19 N20 106.0(3) .
C19 N20 N19 109.9(3) .
C19 N20 C20 129.1(3) .
N19 N20 C20 121.0(3) .
C21 N21 N22 104.7(6) .
N23 N22 N21 111.2(6) .
N22 N23 N24 106.8(5) .
C21 N24 N23 106.4(6) .
C21 N24 C22 130.2(5) .
N23 N24 C22 123.3(6) .
C23 N25 N26 107.1(3) .
C23 N25 Cu2 128.5(3) .
N26 N25 Cu2 124.1(3) .
N27 N26 N25 109.5(3) .
N26 N27 N28 107.1(3) .
C23 N28 N27 108.7(3) .
C23 N28 C24 130.9(4) .
N27 N28 C24 120.4(3) .
C25 N29 N30 104.3(3) .
N31 N30 N29 111.5(3) .
N31 N30 Cu2 121.0(3) 2_667
N29 N30 Cu2 116.1(2) 2_667
N30 N31 N32 106.4(3) .
C25 N32 N31 108.5(3) .
C25 N32 C26 129.8(4) .
N31 N32 C26 121.7(3) .
C2 C1 C3 110.7(3) .
C2 C1 C5 110.8(3) .
C3 C1 C5 107.9(3) .
C2 C1 C4 107.4(3) .
C3 C1 C4 110.1(3) .
C5 C1 C4 110.0(3) .
C1 C2 S1 110.0(2) .
C1 C3 S2 108.7(2) .
C1 C4 S3 109.8(2) .
C1 C5 S4 109.0(2) .
N1 C6 N4 108.3(3) .
N1 C6 S1 127.9(3) .
N4 C6 S1 123.6(3) .
N5 C8 N8 108.6(3) .
N5 C8 S2 125.9(3) .
N8 C8 S2 125.4(3) .
N9 C10 N12 108.2(3) .
N9 C10 S3 126.3(3) .
N12 C10 S3 125.5(3) .
N13 C12 N16 107.9(3) .
N13 C12 S4 127.7(3) .
N16 C12 S4 124.4(3) .
C16 C14 C18 112.7(3) .
C16 C14 C15 110.4(3) .
C18 C14 C15 112.5(3) .
C16 C14 C17 112.3(3) .
C18 C14 C17 102.8(3) .
C15 C14 C17 105.7(3) .
C14 C15 S5 119.0(3) .
C14 C16 S6 111.0(3) .
C14 C17 S7 117.9(3) .
C14 C18 S8 118.2(3) .
N17 C19 N20 107.5(3) .
N17 C19 S5 130.6(3) .
N20 C19 S5 121.9(3) .
N21 C21 N24 110.8(5) .
N21 C21 S6 127.9(4) .
N24 C21 S6 121.2(5) .
N25 C23 N28 107.6(3) .
N25 C23 S7 125.2(3) .
N28 C23 S7 127.1(3) .
N29 C25 N32 109.3(3) .
N29 C25 S8 127.5(3) .
N32 C25 S8 123.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O2 1.531(2) .
P1 O4 1.532(2) .
P1 O3 1.534(2) .
P1 O1 1.537(2) .
Mo1 O5 1.681(3) .
Mo1 O17 1.875(2) .
Mo1 O19 1.914(3) .
Mo1 O20 1.921(3) .
Mo1 O25 1.951(2) .
Mo1 O1 2.414(2) .
Mo2 O6 1.672(2) .
Mo2 O22 1.889(2) .
Mo2 O18 1.904(2) .
Mo2 O21 1.933(2) .
Mo2 O17 1.945(2) .
Mo2 O2 2.408(2) .
Mo3 O7 1.681(3) .
Mo3 O18 1.904(2) .
Mo3 O24 1.904(2) .
Mo3 O23 1.918(3) .
Mo3 O19 1.920(3) .
Mo3 O3 2.439(2) .
Mo4 O8 1.677(3) .
Mo4 O31 1.892(2) .
Mo4 O32 1.903(2) .
Mo4 O20 1.924(3) .
Mo4 O26 1.932(2) .
Mo4 O1 2.428(2) .
Mo5 O9 1.676(3) .
Mo5 O26 1.889(2) .
Mo5 O33 1.904(2) .
Mo5 O27 1.933(3) .
Mo5 O21 1.947(2) .
Mo5 O2 2.439(2) .
Mo6 O10 1.668(2) .
Mo6 O34 1.891(2) .
Mo6 O27 1.915(2) .
Mo6 O28 1.933(2) .
Mo6 O22 1.939(2) .
Mo6 O2 2.448(2) .
Mo7 O11 1.674(3) .
Mo7 O28 1.887(2) .
Mo7 O35 1.906(3) .
Mo7 O23 1.931(3) .
Mo7 O29 1.939(2) .
Mo7 O3 2.441(2) .
Mo8 O12 1.684(2) .
Mo8 O36 1.898(2) .
Mo8 O30 1.908(2) .
Mo8 O29 1.912(2) .
Mo8 O24 1.932(2) .
Mo8 O3 2.423(2) .
Mo9 O13 1.683(2) .
Mo9 O25 1.892(2) .
Mo9 O30 1.900(2) .
Mo9 O37 1.916(2) .
Mo9 O31 1.935(3) .
Mo9 O1 2.427(2) .
Mo10 O14 1.667(3) .
Mo10 O33 1.910(2) .
Mo10 O32 1.911(2) .
Mo10 O38 1.921(2) .
Mo10 O40 1.924(2) .
Mo10 O4 2.442(2) .
Mo11 O15 1.675(3) .
Mo11 O39 1.905(2) .
Mo11 O35 1.906(3) .
Mo11 O38 1.912(3) .
Mo11 O34 1.920(2) .
Mo11 O4 2.445(2) .
Mo12 O16 1.667(2) .
Mo12 O37 1.891(2) .
Mo12 O40 1.914(2) .
Mo12 O39 1.926(2) .
Mo12 O36 1.934(2) .
Mo12 O4 2.424(2) .
Cu1 N1 1.966(3) .
Cu1 N5 1.971(3) .
Cu1 N18 2.083(3) .
Cu1 O13 2.321(3) .
Cu2 N17 2.007(3) .
Cu2 N6 2.024(3) .
Cu2 N25 2.037(3) .
Cu2 N30 2.067(3) 2_667
Cu3 N13 1.944(3) .
Cu3 N9 1.958(3) .
Cu3 N14 2.170(3) 2_756
S1 C6 1.737(4) .
S1 C2 1.836(4) .
S2 C8 1.736(4) .
S2 C3 1.843(4) .
S3 C10 1.735(4) .
S3 C4 1.831(4) .
S4 C12 1.744(4) .
S4 C5 1.849(4) .
S5 C19 1.737(4) .
S5 C15 1.826(4) .
S6 C21 1.747(5) .
S6 C16 1.812(4) .
S7 C23 1.753(4) .
S7 C17 1.822(4) .
S8 C25 1.735(4) .
S8 C18 1.818(4) .
N1 C6 1.318(5) .
N1 N2 1.360(5) .
N2 N3 1.283(5) .
N3 N4 1.350(5) .
N4 C6 1.330(5) .
N4 C7 1.466(5) .
N5 C8 1.323(5) .
N5 N6 1.359(4) .
N6 N7 1.305(4) .
N7 N8 1.340(4) .
N8 C8 1.332(5) .
N8 C9 1.458(5) .
N9 C10 1.316(5) .
N9 N10 1.350(4) .
N10 N11 1.293(5) .
N11 N12 1.341(5) .
N12 C10 1.330(5) .
N12 C11 1.461(6) .
N13 C12 1.330(5) .
N13 N14 1.356(4) .
N14 N15 1.295(4) .
N14 Cu3 2.170(3) 2_756
N15 N16 1.333(4) .
N16 C12 1.331(5) .
N16 C13 1.451(5) .
N17 C19 1.323(5) .
N17 N18 1.366(4) .
N18 N19 1.288(4) .
N19 N20 1.336(4) .
N20 C19 1.335(5) .
N20 C20 1.462(5) .
N21 C21 1.309(7) .
N21 N22 1.357(7) .
N22 N23 1.300(9) .
N23 N24 1.355(8) .
N24 C21 1.343(6) .
N24 C22 1.424(9) .
N25 C23 1.323(5) .
N25 N26 1.360(5) .
N26 N27 1.299(5) .
N27 N28 1.346(5) .
N28 C23 1.340(5) .
N28 C24 1.455(5) .
N29 C25 1.331(5) .
N29 N30 1.361(4) .
N30 N31 1.295(5) .
N30 Cu2 2.067(3) 2_667
N31 N32 1.337(5) .
N32 C25 1.332(5) .
N32 C26 1.454(5) .
C1 C2 1.539(5) .
C1 C3 1.540(5) .
C1 C5 1.540(5) .
C1 C4 1.541(5) .
C14 C16 1.537(5) .
C14 C18 1.542(5) .
C14 C15 1.547(5) .
C14 C17 1.553(5) .
