#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:18:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179623 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/87/4508795.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508795
loop_
_publ_author_name
'Jin, Hua'
'Qi, Yanfei'
'Wang, Enbo'
'Li, Yangguang'
'Wang, Xinlong'
'Qin, Chao'
'Chang, Song'
_publ_section_title
;
 Molecular and Multidimensional Organic−Inorganic Hybrids Based on
 Polyoxometalates and Copper Coordination Polymer with Mixed
 4,4‘-Bipyridine and 2,2‘-Bipyridine Ligands
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2693
_journal_paper_doi               10.1021/cg060303q
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C40 H32 Cu4 Mo12 N8 O40 P'
_chemical_formula_weight         2701.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.941(2)
_cell_length_b                   21.255(4)
_cell_length_c                   13.487(3)
_cell_measurement_reflns_used    24102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.07
_cell_volume                     3086.7(11)
_computing_cell_refinement       'rapid auto'
_computing_data_collection       'rapid auto'
_computing_data_reduction        'rapid auto'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24102
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(blessing, 1995, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2566
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.735
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         10772
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.735
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                10418
_reflns_number_total             10772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060303qsup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3086.8(11)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4508795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Mo12 Mo 1.37176(5) 0.01310(2) 1.01304(4) 0.00896(12) Uani 1 1 d .
Mo11 Mo 1.35461(5) 0.08596(3) 1.26077(4) 0.01130(12) Uani 1 1 d .
Mo10 Mo 1.07456(5) 0.08658(3) 1.34148(4) 0.01159(12) Uani 1 1 d .
Mo9 Mo 1.32716(5) -0.08827(3) 1.23572(4) 0.00963(12) Uani 1 1 d .
Mo8 Mo 1.04799(5) -0.08565(3) 1.31492(4) 0.01030(12) Uani 1 1 d .
P1 P 1.08705(16) 0.01293(9) 1.11002(14) 0.0105(3) Uani 1 1 d .
Mo7 Mo 1.11099(5) -0.05331(2) 0.87311(4) 0.00839(12) Uani 1 1 d .
Mo6 Mo 0.81124(5) -0.05254(3) 0.96740(4) 0.01140(12) Uani 1 1 d .
Mo5 Mo 1.13142(5) 0.10540(2) 0.90033(4) 0.00937(12) Uani 1 1 d .
Mo4 Mo 0.79332(5) 0.01611(3) 1.19261(4) 0.01170(12) Uani 1 1 d .
Mo3 Mo 0.83049(5) 0.10678(3) 0.99213(4) 0.01227(12) Uani 1 1 d .
Mo2 Mo 1.06612(5) -0.15446(3) 1.09235(4) 0.01111(12) Uani 1 1 d .
Cu1 Cu 1.08867(9) 0.01364(5) 0.61107(9) 0.0304(2) Uani 1 1 d .
Mo1 Mo 1.11646(5) 0.17789(3) 1.14334(4) 0.01278(13) Uani 1 1 d .
O25 O 1.2899(4) -0.0462(2) 0.9099(3) 0.0134(10) Uani 1 1 d .
O24 O 1.4949(4) 0.1071(2) 1.3238(4) 0.0206(11) Uani 1 1 d .
O23 O 0.9672(4) 0.1037(2) 0.9111(3) 0.0147(9) Uani 1 1 d .
O22 O 0.9124(4) 0.0730(2) 1.2746(4) 0.0170(10) Uani 1 1 d .
O21 O 0.9488(4) -0.0479(2) 0.8905(3) 0.0133(9) Uani 1 1 d .
O20 O 1.0271(4) -0.1544(2) 1.2246(3) 0.0149(10) Uani 1 1 d .
O19 O 0.8952(4) -0.0502(2) 1.2592(3) 0.0138(9) Uani 1 1 d .
O18 O 0.9168(4) -0.1169(2) 1.0369(4) 0.0157(10) Uani 1 1 d .
O17 O 0.7540(4) 0.0878(2) 1.1006(3) 0.0165(10) Uani 1 1 d .
O16 O 0.9460(4) 0.0187(2) 1.0796(3) 0.0112(9) Uani 1 1 d .
O15 O 1.1666(4) 0.1526(2) 1.0185(4) 0.0167(10) Uani 1 1 d .
O14 O 1.0577(4) 0.1104(2) 1.4581(4) 0.0231(11) Uani 1 1 d .
O13 O 1.1478(4) 0.0170(2) 1.0162(3) 0.0116(9) Uani 1 1 d .
O12 O 1.5159(4) 0.0080(2) 0.9887(4) 0.0185(10) Uani 1 1 d .
O11 O 1.1358(4) 0.0670(2) 1.1817(3) 0.0130(9) Uani 1 1 d .
O10 O 1.3073(4) 0.0788(2) 0.9266(4) 0.0152(10) Uani 1 1 d .
O9 O 1.0988(4) -0.0970(2) 0.7662(4) 0.0181(10) Uani 1 1 d .
O8 O 1.0193(4) -0.1182(3) 1.4229(4) 0.0224(11) Uani 1 1 d .
O7 O 1.2586(4) 0.0922(2) 1.3615(3) 0.0173(10) Uani 1 1 d .
O6 O 1.3556(4) -0.0052(2) 1.2764(3) 0.0146(10) Uani 1 1 d U
O5 O 1.4597(4) -0.1233(2) 1.2892(4) 0.0186(10) Uani 1 1 d .
O4 O 1.3874(4) 0.0628(2) 1.1279(4) 0.0162(10) Uani 1 1 d .
O37 O 0.7380(4) -0.0380(2) 1.0812(3) 0.0141(10) Uani 1 1 d .
O3 O 0.7381(4) 0.1637(2) 0.9326(4) 0.0196(11) Uani 1 1 d .
O2 O 1.1125(4) 0.0281(2) 0.8189(3) 0.0149(10) Uani 1 1 d .
O36 O 1.1394(4) -0.1188(2) 0.9794(3) 0.0134(10) Uani 1 1 d U
O1 O 0.7689(4) 0.0332(2) 0.9227(3) 0.0132(9) Uani 1 1 d .
Cu3 Cu -0.93498(8) -0.15338(5) -0.39888(7) 0.0213(2) Uani 1 1 d .
Cu2 Cu 1.09954(8) 0.18302(5) 0.62853(8) 0.0231(2) Uani 1 1 d .
O44 O 1.2266(4) -0.1021(2) 1.3325(3) 0.0147(10) Uani 1 1 d .
O38 O 1.0446(5) -0.2305(2) 1.0626(4) 0.0203(11) Uani 1 1 d .
O42 O 1.0943(4) 0.0005(2) 1.3581(4) 0.0169(10) Uani 1 1 d .
O41 O 1.1169(4) -0.0502(2) 1.1631(3) 0.0116(9) Uani 1 1 d .
O46 O 1.1350(4) 0.1588(2) 0.8082(4) 0.0167(10) Uani 1 1 d .
O47 O 1.1155(5) 0.2566(2) 1.1324(4) 0.0204(11) Uani 1 1 d .
O49 O 0.7002(4) -0.0937(2) 0.8916(4) 0.0212(11) Uani 1 1 d .
O45 O 1.0799(4) 0.1673(2) 1.2761(4) 0.0172(10) Uani 1 1 d .
O48 O 0.9563(4) 0.1554(2) 1.0813(4) 0.0142(10) Uani 1 1 d .
O40 O 1.2419(4) -0.1572(2) 1.1568(3) 0.0134(9) Uani 1 1 d .
O43 O 1.3615(4) -0.0615(2) 1.1008(4) 0.0160(10) Uani 1 1 d .
O39 O 1.2904(4) 0.1629(2) 1.2041(4) 0.0203(11) Uani 1 1 d .
Cu4 Cu 1.32144(8) -0.13852(4) 1.01091(7) 0.01848(19) Uani 1 1 d .
N7 N 0.9137(5) 0.0157(3) 0.6015(5) 0.0210(13) Uani 1 1 d .
N6 N -1.1110(5) -0.1614(3) -0.4043(5) 0.0182(13) Uani 1 1 d .
N5 N 0.9240(6) 0.1873(3) 0.6215(5) 0.0198(13) Uani 1 1 d .
O50 O 0.6743(4) 0.0155(2) 1.2550(4) 0.0197(11) Uani 1 1 d .
C16 C 0.5209(6) 0.0116(3) 0.6073(5) 0.0155(14) Uani 1 1 d .
N4 N 1.2758(6) 0.1863(3) 0.6289(5) 0.0222(14) Uani 1 1 d .
N3 N -0.7597(5) -0.1577(3) -0.3950(4) 0.0160(12) Uani 1 1 d .
N2 N 1.2656(5) 0.0097(3) 0.6140(5) 0.0196(13) Uani 1 1 d .
C15 C 0.8403(7) 0.1680(4) 0.5419(6) 0.0193(15) Uani 1 1 d U
H15A H 0.8690 0.1544 0.4847 0.023 Uiso 1 1 calc R
C14 C 0.6545(6) 0.0139(3) 0.6014(5) 0.0160(14) Uani 1 1 d .
C12 C -0.5016(6) -0.1624(3) -0.3989(5) 0.0150(14) Uani 1 1 d .
C13 C 0.6675(7) 0.1888(3) 0.6237(6) 0.0179(15) Uani 1 1 d .
C11 C -0.6741(6) -0.1398(3) -0.3132(5) 0.0139(14) Uani 1 1 d U
H11A H -0.7016 -0.1252 -0.2559 0.017 Uiso 1 1 calc R
C10 C 0.8785(6) 0.2094(3) 0.7014(6) 0.0206(16) Uani 1 1 d .
H10A H 0.9345 0.2236 0.7569 0.025 Uiso 1 1 calc R
C9 C 0.7020(7) 0.0016(4) 0.5147(6) 0.0230(16) Uani 1 1 d .
H9A H 0.6484 -0.0076 0.4549 0.028 Uiso 1 1 calc R
C8 C 1.3479(7) 0.0264(4) 0.6946(6) 0.0264(17) Uani 1 1 d .
H8A H 1.3195 0.0372 0.7534 0.032 Uiso 1 1 calc R
C7 C 0.8285(7) 0.0030(4) 0.5168(7) 0.0286(18) Uani 1 1 d .
H7A H 0.8574 -0.0051 0.4573 0.034 Uiso 1 1 calc R
C6 C -0.7162(6) -0.1763(3) -0.4766(5) 0.0156(14) Uani 1 1 d .
H6A H -0.7737 -0.1884 -0.5327 0.019 Uiso 1 1 calc R
C5 C 0.7532(6) 0.2120(3) 0.7053(6) 0.0181(15) Uani 1 1 d .
H5A H 0.7262 0.2290 0.7612 0.022 Uiso 1 1 calc R
N1 N 1.4965(5) -0.1686(3) 1.0375(5) 0.0184(13) Uani 1 1 d .
C4 C 0.4430(7) 0.1820(4) 0.5372(6) 0.0213(16) Uani 1 1 d .
H4A H 0.4687 0.1781 0.4754 0.026 Uiso 1 1 calc R
C3 C -0.5918(6) -0.1788(3) -0.4840(5) 0.0155(14) Uani 1 1 d .
H3A H -0.5677 -0.1911 -0.5439 0.019 Uiso 1 1 calc R
C2 C 0.8641(7) 0.0304(4) 0.6841(6) 0.0283(18) Uani 1 1 d .
H2A H 0.9181 0.0426 0.7421 0.034 Uiso 1 1 calc R
C1 C 0.5315(6) 0.1884(3) 0.6265(6) 0.0185(16) Uani 1 1 d .
C42 C 0.7123(6) 0.1675(3) 0.5409(5) 0.0154(14) Uani 1 1 d .
H42A H 0.6581 0.1529 0.4846 0.019 Uiso 1 1 calc R
C41 C -0.5468(6) -0.1426(3) -0.3134(5) 0.0156(14) Uani 1 1 d .
H41A H -0.4912 -0.1312 -0.2559 0.019 Uiso 1 1 calc R
C40 C 0.3186(6) 0.1817(4) 0.5422(5) 0.0205(15) Uani 1 1 d .
H40 H 0.2616 0.1780 0.4826 0.025 Uiso 1 1 calc R
C39 C -1.3209(6) -0.1620(4) -0.4907(6) 0.0208(16) Uani 1 1 d .
H39 H -1.3757 -0.1622 -0.5519 0.025 Uiso 1 1 calc R
N9 N 1.3024(6) -0.2113(3) 0.9151(5) 0.0228(14) Uani 1 1 d .
C36 C 0.7405(6) 0.0285(4) 0.6877(5) 0.0213(16) Uani 1 1 d .
H36A H 0.7134 0.0369 0.7479 0.026 Uiso 1 1 calc R
C35 C 1.4737(6) 0.0281(4) 0.6939(6) 0.0227(16) Uani 1 1 d .
H35 H 1.5281 0.0404 0.7517 0.027 Uiso 1 1 calc R
C34 C 1.3599(7) 0.1935(4) 0.7130(6) 0.0277(19) Uani 1 1 d .
H34 H 1.3316 0.1983 0.7737 0.033 Uiso 1 1 calc R
C33 C 0.4312(7) -0.0069(4) 0.5251(6) 0.0221(16) Uani 1 1 d .
H33 H 0.4556 -0.0189 0.4653 0.027 Uiso 1 1 calc R
C32 C -1.1567(7) -0.1645(4) -0.3164(6) 0.0222(16) Uani 1 1 d U
H32A H -1.1002 -0.1660 -0.2562 0.027 Uiso 1 1 calc R
C31 C 1.3095(7) -0.0074(4) 0.5321(6) 0.0208(16) Uani 1 1 d .
H31 H 1.2529 -0.0206 0.4762 0.025 Uiso 1 1 calc R
C30 C 0.4852(7) 0.1943(4) 0.7147(6) 0.0280(18) Uani 1 1 d .
H30 H 0.5395 0.1989 0.7756 0.034 Uiso 1 1 calc R
C29 C -1.1954(7) -0.1605(4) -0.4903(6) 0.0232(17) Uani 1 1 d .
H29A H -1.1675 -0.1588 -0.5515 0.028 Uiso 1 1 calc R
C28 C 1.7276(7) -0.2242(3) 1.0687(6) 0.0238(17) Uani 1 1 d .
H28A H 1.8054 -0.2432 1.0791 0.029 Uiso 1 1 calc R
C27 C 1.5870(7) -0.1452(4) 1.1076(6) 0.0239(17) Uani 1 1 d .
H27A H 1.5712 -0.1102 1.1447 0.029 Uiso 1 1 calc R
C26 C -0.3671(6) -0.1632(3) -0.4022(5) 0.0160(15) Uani 1 1 d .
C25 C 1.1976(7) -0.2295(3) 0.8524(6) 0.0215(16) Uani 1 1 d .
H25A H 1.1222 -0.2112 0.8587 0.026 Uiso 1 1 calc R
C24 C -1.2804(6) -0.1656(3) -0.3116(6) 0.0192(15) Uani 1 1 d .
H24 H -1.3068 -0.1678 -0.2499 0.023 Uiso 1 1 calc R
C23 C 1.7058(7) -0.1727(3) 1.1260(6) 0.0218(16) Uani 1 1 d U
H23A H 1.7681 -0.1566 1.1754 0.026 Uiso 1 1 calc R
C22 C 1.5183(7) -0.2186(3) 0.9839(6) 0.0224(16) Uani 1 1 d .
C21 C 1.6330(6) -0.2473(4) 0.9957(7) 0.0277(18) Uani 1 1 d U
H21A H 1.6465 -0.2814 0.9557 0.033 Uiso 1 1 calc R
C20 C 1.4088(6) -0.2411(3) 0.9083(5) 0.0186(15) Uani 1 1 d .
C19 C 1.2004(7) -0.2747(4) 0.7793(6) 0.0252(17) Uani 1 1 d .
H19A H 1.1281 -0.2849 0.7346 0.030 Uiso 1 1 calc R
C18 C 1.3069(8) -0.3040(4) 0.7727(6) 0.0274(18) Uani 1 1 d .
H18A H 1.3081 -0.3356 0.7253 0.033 Uiso 1 1 calc R
C17 C 1.4181(7) -0.2865(4) 0.8382(7) 0.0286(18) Uani 1 1 d .
H17A H 1.4938 -0.3052 0.8337 0.034 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'
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'
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'
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
O12 Mo12 O4 104.5(2) . .
O12 Mo12 O10 101.0(2) . .
O4 Mo12 O10 93.7(2) . .
O12 Mo12 O25 98.5(2) . .
O4 Mo12 O25 156.24(19) . .
O10 Mo12 O25 87.89(19) . .
O12 Mo12 O43 102.7(2) . .
O4 Mo12 O43 87.9(2) . .
O10 Mo12 O43 155.1(2) . .
O25 Mo12 O43 81.03(19) . .
O12 Mo12 O13 169.68(19) . .
O4 Mo12 O13 84.89(18) . .
O10 Mo12 O13 73.69(18) . .
O25 Mo12 O13 72.80(17) . .
O43 Mo12 O13 81.68(17) . .
O24 Mo11 O7 101.2(2) . .
O24 Mo11 O39 102.4(2) . .
O7 Mo11 O39 91.0(2) . .
O24 Mo11 O6 103.0(2) . .
O7 Mo11 O6 89.1(2) . .
O39 Mo11 O6 154.15(19) . .
O24 Mo11 O4 103.4(2) . .
O7 Mo11 O4 154.98(19) . .
O39 Mo11 O4 87.9(2) . .
O6 Mo11 O4 81.3(2) . .
O24 Mo11 O11 171.7(2) . .
O7 Mo11 O11 72.44(17) . .
O39 Mo11 O11 72.84(18) . .
O6 Mo11 O11 82.59(17) . .
O4 Mo11 O11 83.37(17) . .
O14 Mo10 O42 102.3(2) . .
O14 Mo10 O22 104.1(2) . .
O42 Mo10 O22 89.2(2) . .
O14 Mo10 O45 100.1(2) . .
O42 Mo10 O45 156.8(2) . .
O22 Mo10 O45 91.1(2) . .
O14 Mo10 O7 97.5(2) . .
O42 Mo10 O7 87.1(2) . .
O22 Mo10 O7 158.3(2) . .
O45 Mo10 O7 84.1(2) . .
O14 Mo10 O11 168.0(2) . .
O42 Mo10 O11 83.83(19) . .
O22 Mo10 O11 86.13(19) . .
O45 Mo10 O11 73.10(18) . .
O7 Mo10 O11 72.26(17) . .
O5 Mo9 O6 102.0(2) . .
O5 Mo9 O44 101.6(2) . .
O6 Mo9 O44 91.8(2) . .
O5 Mo9 O40 101.2(2) . .
O6 Mo9 O40 156.10(19) . .
O44 Mo9 O40 88.8(2) . .
O5 Mo9 O43 103.3(2) . .
O6 Mo9 O43 87.1(2) . .
O44 Mo9 O43 154.75(18) . .
O40 Mo9 O43 82.30(19) . .
O5 Mo9 O41 171.9(2) . .
O6 Mo9 O41 84.32(17) . .
O44 Mo9 O41 72.94(17) . .
O40 Mo9 O41 73.03(17) . .
O43 Mo9 O41 81.86(17) . .
O8 Mo8 O19 102.8(2) . .
O8 Mo8 O20 102.7(2) . .
O19 Mo8 O20 93.18(19) . .
O8 Mo8 O42 101.7(2) . .
O19 Mo8 O42 84.72(19) . .
O20 Mo8 O42 155.4(2) . .
O8 Mo8 O44 99.0(2) . .
O19 Mo8 O44 157.6(2) . .
O20 Mo8 O44 86.79(19) . .
O42 Mo8 O44 86.06(19) . .
O8 Mo8 O41 171.0(2) . .
O19 Mo8 O41 85.66(18) . .
O20 Mo8 O41 73.54(18) . .
O42 Mo8 O41 81.82(18) . .
O44 Mo8 O41 72.81(17) . .
O41 P1 O16 108.5(3) . .
O41 P1 O11 109.9(3) . .
O16 P1 O11 109.3(3) . .
O41 P1 O13 110.4(3) . .
O16 P1 O13 109.8(2) . .
O11 P1 O13 108.9(3) . .
O9 Mo7 O21 102.2(2) . .
O9 Mo7 O2 100.3(2) . .
O21 Mo7 O2 93.90(19) . .
O9 Mo7 O25 100.6(2) . .
O21 Mo7 O25 156.7(2) . .
O2 Mo7 O25 87.09(19) . .
O9 Mo7 O36 102.0(2) . .
O21 Mo7 O36 88.97(19) . .
O2 Mo7 O36 156.41(19) . .
O25 Mo7 O36 81.28(18) . .
O9 Mo7 O13 172.5(2) . .
O21 Mo7 O13 83.52(17) . .
O2 Mo7 O13 74.28(17) . .
O25 Mo7 O13 74.30(17) . .
O36 Mo7 O13 82.81(17) . .
O49 Mo6 O37 102.4(2) . .
O49 Mo6 O18 103.4(2) . .
O37 Mo6 O18 91.5(2) . .
O49 Mo6 O1 101.0(2) . .
O37 Mo6 O1 89.2(2) . .
O18 Mo6 O1 154.81(19) . .
O49 Mo6 O21 104.0(2) . .
O37 Mo6 O21 153.57(18) . .
O18 Mo6 O21 80.99(19) . .
O1 Mo6 O21 87.27(19) . .
O49 Mo6 O16 171.0(2) . .
O37 Mo6 O16 71.91(17) . .
O18 Mo6 O16 83.96(17) . .
O1 Mo6 O16 72.34(16) . .
O21 Mo6 O16 82.08(17) . .
O46 Mo5 O23 102.9(2) . .
O46 Mo5 O15 103.8(2) . .
O23 Mo5 O15 90.0(2) . .
O46 Mo5 O2 99.5(2) . .
O23 Mo5 O2 91.20(19) . .
O15 Mo5 O2 155.8(2) . .
O46 Mo5 O10 100.1(2) . .
O23 Mo5 O10 156.8(2) . .
O15 Mo5 O10 87.3(2) . .
O2 Mo5 O10 82.15(18) . .
O46 Mo5 O13 169.8(2) . .
O23 Mo5 O13 83.99(18) . .
O15 Mo5 O13 83.44(18) . .
O2 Mo5 O13 72.65(17) . .
O10 Mo5 O13 72.83(17) . .
O50 Mo4 O37 103.0(2) . .
O50 Mo4 O19 101.4(2) . .
O37 Mo4 O19 90.18(19) . .
O50 Mo4 O17 102.8(2) . .
O37 Mo4 O17 88.1(2) . .
O19 Mo4 O17 155.5(2) . .
O50 Mo4 O22 102.7(2) . .
O37 Mo4 O22 154.3(2) . .
O19 Mo4 O22 85.22(19) . .
O17 Mo4 O22 85.83(19) . .
O50 Mo4 O16 171.96(19) . .
O37 Mo4 O16 71.31(17) . .
O19 Mo4 O16 84.48(18) . .
O17 Mo4 O16 71.78(18) . .
O22 Mo4 O16 83.10(18) . .
O3 Mo3 O17 102.5(2) . .
O3 Mo3 O1 103.2(2) . .
O17 Mo3 O1 92.3(2) . .
O3 Mo3 O48 102.1(2) . .
O17 Mo3 O48 89.8(2) . .
O1 Mo3 O48 153.52(19) . .
O3 Mo3 O23 101.9(2) . .
O17 Mo3 O23 155.25(19) . .
O1 Mo3 O23 86.42(19) . .
O48 Mo3 O23 80.81(19) . .
O3 Mo3 O16 174.5(2) . .
O17 Mo3 O16 73.67(17) . .
O1 Mo3 O16 73.30(17) . .
O48 Mo3 O16 82.02(17) . .
O23 Mo3 O16 82.32(17) . .
O38 Mo2 O18 104.0(2) . .
O38 Mo2 O20 100.4(2) . .
O18 Mo2 O20 92.8(2) . .
O38 Mo2 O40 99.4(2) . .
O18 Mo2 O40 156.2(2) . .
O20 Mo2 O40 87.14(19) . .
O38 Mo2 O36 104.0(2) . .
O18 Mo2 O36 88.5(2) . .
O20 Mo2 O36 154.5(2) . .
O40 Mo2 O36 81.65(18) . .
O38 Mo2 O41 170.2(2) . .
O18 Mo2 O41 83.67(18) . .
O20 Mo2 O41 72.94(18) . .
O40 Mo2 O41 73.52(17) . .
O36 Mo2 O41 81.91(18) . .
N7 Cu1 N2 177.1(3) . .
O47 Mo1 O48 103.0(2) . .
O47 Mo1 O45 101.6(2) . .
O48 Mo1 O45 93.1(2) . .
O47 Mo1 O15 101.4(2) . .
O48 Mo1 O15 85.9(2) . .
O45 Mo1 O15 156.6(2) . .
O47 Mo1 O39 100.9(2) . .
O48 Mo1 O39 155.7(2) . .
O45 Mo1 O39 86.5(2) . .
O15 Mo1 O39 85.1(2) . .
O47 Mo1 O11 172.0(2) . .
O48 Mo1 O11 83.47(18) . .
O45 Mo1 O11 73.11(18) . .
O15 Mo1 O11 83.56(18) . .
O39 Mo1 O11 73.15(18) . .
Mo7 O25 Mo12 122.9(2) . .
Mo7 O25 Cu4 96.87(18) . .
Mo12 O25 Cu4 96.99(17) . .
Mo5 O23 Mo3 151.9(3) . .
Mo10 O22 Mo4 147.7(3) . .
Mo7 O21 Mo6 155.3(3) . .
Mo8 O20 Mo2 125.6(3) . .
Mo8 O19 Mo4 152.9(3) . .
Mo2 O18 Mo6 156.0(3) . .
Mo3 O17 Mo4 126.1(3) . .
P1 O16 Mo6 125.9(3) . .
P1 O16 Mo3 126.9(3) . .
Mo6 O16 Mo3 88.40(13) . .
P1 O16 Mo4 126.7(2) . .
Mo6 O16 Mo4 88.21(14) . .
Mo3 O16 Mo4 88.07(14) . .
Mo5 O15 Mo1 147.6(3) . .
P1 O13 Mo7 126.1(2) . .
P1 O13 Mo5 125.6(3) . .
Mo7 O13 Mo5 88.96(15) . .
P1 O13 Mo12 126.3(2) . .
Mo7 O13 Mo12 89.47(15) . .
Mo5 O13 Mo12 88.58(15) . .
P1 O11 Mo10 125.0(3) . .
P1 O11 Mo1 126.0(2) . .
Mo10 O11 Mo1 89.74(16) . .
P1 O11 Mo11 126.5(3) . .
Mo10 O11 Mo11 89.31(14) . .
Mo1 O11 Mo11 88.55(14) . .
Mo12 O10 Mo5 124.9(3) . .
Mo11 O7 Mo10 125.8(2) . .
Mo9 O6 Mo11 156.2(3) . .
Mo12 O4 Mo11 154.8(3) . .
Mo6 O37 Mo4 128.5(2) . .
Mo7 O2 Mo5 124.0(2) . .
Mo7 O36 Mo2 141.9(2) . .
Mo7 O36 Cu4 108.8(2) . .
Mo2 O36 Cu4 106.1(2) . .
Mo3 O1 Mo6 125.3(2) . .
N3 Cu3 N6 172.2(3) . .
N5 Cu2 N4 174.5(3) . .
N5 Cu2 O46 92.3(2) . .
N4 Cu2 O46 91.3(2) . .
Mo9 O44 Mo8 125.8(2) . .
Mo10 O42 Mo8 150.3(3) . .
P1 O41 Mo8 126.6(3) . .
P1 O41 Mo2 126.8(2) . .
Mo8 O41 Mo2 87.96(15) . .
P1 O41 Mo9 125.4(3) . .
Mo8 O41 Mo9 88.30(14) . .
Mo2 O41 Mo9 89.33(15) . .
Mo5 O46 Cu2 148.5(3) . .
Mo1 O45 Mo10 124.0(2) . .
Mo1 O48 Mo3 156.1(3) . .
Mo9 O40 Mo2 123.8(2) . .
Mo9 O40 Cu4 96.87(19) . .
Mo2 O40 Cu4 95.99(17) . .
Mo9 O43 Mo12 143.5(3) . .
Mo9 O43 Cu4 104.9(2) . .
Mo12 O43 Cu4 108.3(2) . .
Mo11 O39 Mo1 125.0(3) . .
N1 Cu4 N9 81.7(3) . .
N1 Cu4 O36 173.1(2) . .
N9 Cu4 O36 92.2(2) . .
N1 Cu4 O43 93.0(2) . .
N9 Cu4 O43 172.4(2) . .
O36 Cu4 O43 93.39(19) . .
N1 Cu4 O40 106.6(2) . .
N9 Cu4 O40 113.8(2) . .
O36 Cu4 O40 73.02(17) . .
O43 Cu4 O40 72.92(19) . .
N1 Cu4 O25 113.9(2) . .
N9 Cu4 O25 106.3(2) . .
O36 Cu4 O25 70.66(17) . .
O43 Cu4 O25 70.85(18) . .
O40 Cu4 O25 126.00(17) . .
C7 N7 C2 114.7(6) . .
C7 N7 Cu1 125.7(6) . .
C2 N7 Cu1 119.7(5) . .
C29 N6 C32 116.6(6) . .
C29 N6 Cu3 124.0(6) . .
C32 N6 Cu3 119.3(5) . .
C15 N5 C10 116.6(6) . .
C15 N5 Cu2 124.2(6) . .
C10 N5 Cu2 119.2(5) . .
C35 C16 C33 114.8(6) 1_455 .
C35 C16 C14 123.3(6) 1_455 .
C33 C16 C14 121.9(6) . .
C40 N4 C34 117.1(7) 1_655 .
C40 N4 Cu2 120.0(5) 1_655 .
C34 N4 Cu2 122.9(6) . .
C6 N3 C11 117.0(6) . .
C6 N3 Cu3 119.6(5) . .
C11 N3 Cu3 123.3(5) . .
C31 N2 C8 117.4(6) . .
C31 N2 Cu1 120.2(5) . .
C8 N2 Cu1 122.4(6) . .
N5 C15 C42 123.3(7) . .
C9 C14 C36 116.5(7) . .
C9 C14 C16 124.1(6) . .
C36 C14 C16 119.4(7) . .
C3 C12 C41 116.4(6) . .
C3 C12 C26 121.8(6) . .
C41 C12 C26 121.8(6) . .
C42 C13 C5 117.9(7) . .
C42 C13 C1 121.3(6) . .
C5 C13 C1 120.8(7) . .
N3 C11 C41 121.8(6) . .
N5 C10 C5 123.6(7) . .
C7 C9 C14 120.2(7) . .
N2 C8 C35 122.3(8) . .
N7 C7 C9 123.7(8) . .
N3 C6 C3 124.8(6) . .
C10 C5 C13 119.1(8) . .
C27 N1 C22 119.9(6) . .
C27 N1 Cu4 125.2(5) . .
C22 N1 Cu4 114.7(5) . .
C40 C4 C1 119.6(7) . .
C6 C3 C12 119.0(7) . .
N7 C2 C36 124.4(7) . .
C30 C1 C4 116.4(7) . .
C30 C1 C13 122.7(6) . .
C4 C1 C13 120.9(7) . .
C13 C42 C15 119.4(6) . .
C11 C41 C12 120.9(6) . .
N4 C40 C4 123.1(6) 1_455 .
C29 C39 C26 121.2(7) . 1_455
C20 N9 C25 118.1(7) . .
C20 N9 Cu4 114.5(5) . .
C25 N9 Cu4 127.1(5) . .
C2 C36 C14 120.3(8) . .
C16 C35 C8 120.9(7) 1_655 .
N4 C34 C30 123.5(8) . 1_655
C31 C33 C16 120.6(7) 1_455 .
C24 C32 N6 124.0(6) . .
N2 C31 C33 124.1(7) . 1_655
C34 C30 C1 120.4(7) 1_455 .
N6 C29 C39 122.3(7) . .
C23 C28 C21 119.7(7) . .
N1 C27 C23 121.1(7) . .
C39 C26 C24 117.2(7) 1_655 1_655
C39 C26 C12 123.1(6) 1_655 .
C24 C26 C12 119.7(7) 1_655 .
N9 C25 C19 121.4(7) . .
C32 C24 C26 118.7(7) . 1_455
C28 C23 C27 118.3(7) . .
N1 C22 C21 122.6(7) . .
N1 C22 C20 115.0(6) . .
C21 C22 C20 122.4(7) . .
C22 C21 C28 118.3(7) . .
N9 C20 C17 123.4(7) . .
N9 C20 C22 113.6(6) . .
C17 C20 C22 123.0(7) . .
C18 C19 C25 120.0(7) . .
C19 C18 C17 119.9(8) . .
C20 C17 C18 117.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo12 O12 1.670(5) .
Mo12 O4 1.857(5) .
Mo12 O10 1.874(4) .
Mo12 O25 1.971(5) .
Mo12 O43 1.994(5) .
Mo12 O13 2.460(4) .
Mo11 O24 1.679(5) .
Mo11 O7 1.864(5) .
Mo11 O39 1.888(5) .
Mo11 O6 1.949(5) .
Mo11 O4 1.953(5) .
Mo11 O11 2.475(4) .
Mo10 O14 1.693(5) .
Mo10 O42 1.851(5) .
Mo10 O22 1.865(5) .
Mo10 O45 1.934(5) .
Mo10 O7 1.987(4) .
Mo10 O11 2.403(5) .
Mo9 O5 1.676(4) .
Mo9 O6 1.858(5) .
Mo9 O44 1.873(5) .
Mo9 O40 1.948(5) .
Mo9 O43 2.005(5) .
Mo9 O41 2.472(4) .
Mo8 O8 1.691(5) .
Mo8 O19 1.867(4) .
Mo8 O20 1.891(5) .
Mo8 O42 1.961(5) .
Mo8 O44 1.958(4) .
Mo8 O41 2.424(5) .
P1 O41 1.528(5) .
P1 O16 1.530(4) .
P1 O11 1.535(5) .
P1 O13 1.533(5) .
Mo7 O9 1.701(5) .
Mo7 O21 1.834(5) .
Mo7 O2 1.880(5) .
Mo7 O25 1.938(4) .
Mo7 O36 1.983(5) .
Mo7 O13 2.418(4) .
Mo6 O49 1.687(5) .
Mo6 O37 1.880(5) .
Mo6 O18 1.924(5) .
Mo6 O1 1.950(5) .
Mo6 O21 1.976(5) .
Mo6 O16 2.442(4) .
Mo5 O46 1.689(5) .
Mo5 O23 1.828(5) .
Mo5 O15 1.865(5) .
Mo5 O2 1.966(5) .
Mo5 O10 1.976(5) .
Mo5 O13 2.430(4) .
Mo4 O50 1.671(5) .
Mo4 O37 1.903(4) .
Mo4 O19 1.918(5) .
Mo4 O17 1.963(4) .
Mo4 O22 1.968(5) .
Mo4 O16 2.453(4) .
Mo3 O3 1.686(5) .
Mo3 O17 1.855(5) .
Mo3 O1 1.885(4) .
Mo3 O48 1.955(4) .
Mo3 O23 2.004(5) .
Mo3 O16 2.443(4) .
Mo2 O38 1.671(5) .
Mo2 O18 1.853(4) .
Mo2 O20 1.906(5) .
Mo2 O40 1.966(4) .
Mo2 O36 1.992(5) .
Mo2 O41 2.439(5) .
Cu1 N7 1.896(6) .
Cu1 N2 1.931(6) .
Mo1 O47 1.678(5) .
Mo1 O48 1.865(4) .
Mo1 O45 1.916(5) .
Mo1 O15 1.938(5) .
Mo1 O39 1.960(5) .
Mo1 O11 2.415(5) .
O25 Cu4 2.379(5) .
O36 Cu4 2.006(4) .
Cu3 N3 1.911(6) .
Cu3 N6 1.922(6) .
Cu2 N5 1.909(6) .
Cu2 N4 1.929(6) .
Cu2 O46 2.440(5) .
O40 Cu4 2.323(5) .
O43 Cu4 2.038(5) .
Cu4 N1 1.990(6) .
Cu4 N9 2.003(6) .
N7 C7 1.368(10) .
N7 C2 1.359(11) .
N6 C29 1.348(9) .
N6 C32 1.368(10) .
N5 C15 1.345(10) .
N5 C10 1.349(10) .
C16 C35 1.403(10) 1_455
C16 C33 1.400(10) .
C16 C14 1.478(9) .
N4 C40 1.338(10) 1_655
N4 C34 1.337(10) .
N3 C6 1.335(10) .
N3 C11 1.368(8) .
N2 C31 1.331(10) .
N2 C8 1.330(10) .
C15 C42 1.398(10) .
C14 C9 1.387(10) .
C14 C36 1.395(9) .
C12 C3 1.418(9) .
C12 C41 1.397(10) .
C12 C26 1.480(9) .
C13 C42 1.374(11) .
C13 C5 1.403(10) .
C13 C1 1.495(10) .
C11 C41 1.395(9) .
C10 C5 1.382(10) .
C9 C7 1.379(10) .
C8 C35 1.379(10) .
C6 C3 1.382(10) .
N1 C27 1.337(9) .
N1 C22 1.331(10) .
C4 C40 1.374(10) .
C4 C1 1.411(9) .
C2 C36 1.362(11) .
C1 C30 1.378(12) .
C40 N4 1.338(10) 1_455
C39 C29 1.373(10) .
C39 C26 1.378(11) 1_455
N9 C20 1.343(10) .
N9 C25 1.354(9) .
C35 C16 1.403(10) 1_655
C34 C30 1.368(11) 1_655
C33 C31 1.352(11) 1_455
C32 C24 1.366(11) .
C31 C33 1.352(11) 1_655
C30 C34 1.368(11) 1_455
C28 C23 1.386(11) .
C28 C21 1.386(11) .
C27 C23 1.405(11) .
C26 C39 1.378(11) 1_655
C26 C24 1.408(9) 1_655
C25 C19 1.381(11) .
C24 C26 1.408(9) 1_455
C22 C21 1.379(10) .
C22 C20 1.506(9) .
C20 C17 1.368(11) .
C19 C18 1.337(11) .
C18 C17 1.420(11) .
