#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:08:11 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176012 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/75/7037589.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_7037589
loop_
_publ_author_name
'Sun, Jing-Wen'
'Yan, Peng-Fei'
'An, Guang-Hui'
'Sha, Jing-Quan'
'Wang, Cheng'
'Li, Guang-Ming'
_publ_section_title
;
 POM species, temperature and counterions modulated the various
 dimensionalities of POM-based metal-organic frameworks.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1657
_journal_page_last               1667
_journal_paper_doi               10.1039/c5dt04094a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
' C12 Cu3 Mo12 N9 O58 P, 0.5(C8 H4 Cu2 N6 O14), 4(H O0.50), H2 O0.50, H2 O0.50, H2 O0.50, H2 O0.50, H2 O0.50, H2 O0.50, H2 O0.50, H2 O0.50 '
_chemical_formula_sum            'C16 H19 Cu4 Mo12 N12 O73 P'
_chemical_formula_weight         2983.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-23 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.650(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.068(5)
_cell_length_b                   25.151(5)
_cell_length_c                   25.404(5)
_cell_measurement_reflns_used    11704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6635
_cell_measurement_theta_min      2.9933
_cell_volume                     7957(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32987
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.115
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         13989
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0438
_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)+(0.0432P)²+67.6014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                11324
_reflns_number_total             14017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04094a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037587--7037592.cif.
;
_cod_original_sg_symbol_Hall     ' -P 2ybc  '
_cod_original_sg_symbol_H-M      ' P 21/c  '
_cod_original_formula_sum        'C16 H19 Cu4 Mo12 N12 O73 P '
_cod_database_code               7037589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.02453(5) -0.35862(3) 0.30263(3) 0.02300(15) Uani 1 1 d .
Mo2 Mo -0.22585(5) -0.43728(2) 0.27097(3) 0.02282(15) Uani 1 1 d .
Mo3 Mo -0.32066(5) -0.36828(3) 0.07625(3) 0.02646(16) Uani 1 1 d .
Mo4 Mo -0.22624(5) -0.18277(3) 0.14850(3) 0.02694(16) Uani 1 1 d .
Mo5 Mo -0.08715(5) -0.41825(3) 0.16473(3) 0.02694(16) Uani 1 1 d .
Mo6 Mo 0.02507(5) -0.23665(3) 0.24425(3) 0.02490(15) Uani 1 1 d .
Mo7 Mo -0.35394(6) -0.20100(3) 0.24588(3) 0.02922(17) Uani 1 1 d .
Mo8 Mo -0.45693(5) -0.38761(3) 0.18244(3) 0.02310(15) Uani 1 1 d .
Mo9 Mo -0.35185(5) -0.33228(3) 0.31027(3) 0.02339(15) Uani 1 1 d .
Mo10 Mo -0.45967(5) -0.25556(3) 0.11814(3) 0.02830(16) Uani 1 1 d .
Mo11 Mo -0.10094(5) -0.25376(3) 0.34272(3) 0.02971(17) Uani 1 1 d .
Mo12 Mo -0.08700(5) -0.29619(3) 0.10600(3) 0.02829(16) Uani 1 1 d .
Cu1 Cu 0.31881(8) -0.43241(4) 0.31421(4) 0.0307(2) Uani 1 1 d .
Cu2 Cu -0.58588(8) -0.28938(4) 0.37197(4) 0.0312(2) Uani 1 1 d .
Cu4 Cu -0.36046(8) -0.50337(4) -0.01561(4) 0.0300(2) Uani 1 1 d .
P1 P -0.21807(13) -0.31054(7) 0.20931(7) 0.0119(3) Uani 1 1 d .
O1 O 0.4130(5) -0.2237(2) 0.3269(3) 0.0386(14) Uani 1 1 d .
O2 O 0.3571(5) -0.1912(3) 0.2388(3) 0.0542(18) Uani 1 1 d .
O3 O 0.2436(5) -0.2424(2) 0.1399(3) 0.0430(15) Uani 1 1 d .
O4 O 0.2127(6) -0.3286(3) 0.1118(3) 0.064(2) Uani 1 1 d .
O5 O 0.3043(5) -0.4963(2) 0.3564(2) 0.0358(14) Uani 1 1 d .
O6 O 0.3241(6) -0.5278(3) 0.4428(3) 0.061(2) Uani 1 1 d .
O7 O 0.4094(6) -0.4763(3) 0.5441(3) 0.0535(18) Uani 1 1 d .
O8 O 0.4703(8) -0.3954(4) 0.5767(3) 0.088(3) Uani 1 1 d .
O9 O 0.2279(5) -0.4648(2) 0.2459(3) 0.0447(16) Uani 1 1 d .
O10 O 0.4780(6) -0.4607(3) 0.3075(4) 0.075(3) Uani 1 1 d .
O11 O -0.7461(5) -0.2605(3) 0.3864(3) 0.0521(17) Uani 1 1 d .
O12 O -0.4970(5) -0.2519(3) 0.4373(3) 0.0520(17) Uani 1 1 d .
O19 O -0.3319(4) -0.4817(2) -0.0851(2) 0.0352(13) Uani 1 1 d .
O20 O -0.4127(6) -0.4511(3) -0.1728(3) 0.062(2) Uani 1 1 d .
O21 O -0.3411(6) -0.5898(3) -0.0328(3) 0.0567(19) Uani 1 1 d .
O22 O -0.2187(7) -0.5816(4) 0.1993(3) 0.080(3) Uani 1 1 d .
O23 O -0.3750(5) -0.5805(2) 0.2222(2) 0.0440(16) Uani 1 1 d .
O24 O -0.2052(4) -0.4964(3) 0.0232(2) 0.0466(17) Uani 1 1 d .
O26 O -0.5752(4) -0.4184(2) 0.1562(2) 0.0315(13) Uani 1 1 d .
O27 O -0.0955(4) -0.1941(2) 0.2054(2) 0.0268(12) Uani 1 1 d .
O28 O 0.0042(4) -0.2724(2) 0.1759(2) 0.0270(12) Uani 1 1 d .
O29 O -0.0038(4) -0.2170(2) 0.3123(2) 0.0288(12) Uani 1 1 d .
O30 O 0.1296(4) -0.1971(2) 0.2478(2) 0.0329(13) Uani 1 1 d .
O31 O 0.0969(4) -0.2981(2) 0.2833(2) 0.0241(11) Uani 1 1 d .
O32 O -0.0210(5) -0.2764(2) 0.0623(3) 0.0398(15) Uani 1 1 d .
O33 O -0.2040(4) -0.1264(2) 0.1183(3) 0.0368(14) Uani 1 1 d .
O34 O -0.1726(4) -0.2357(2) 0.1088(2) 0.0298(12) Uani 1 1 d .
O35 O -0.2897(4) -0.1565(2) 0.2020(2) 0.0318(13) Uani 1 1 d .
O36 O -0.0314(4) -0.3669(2) 0.1249(2) 0.0273(12) Uani 1 1 d .
O37 O -0.1138(4) -0.29660(19) 0.2543(2) 0.0203(10) Uani 1 1 d .
O38 O -0.2842(4) -0.26002(19) 0.1894(2) 0.0214(11) Uani 1 1 d .
O39 O -0.1908(4) -0.33674(19) 0.16073(19) 0.0194(10) Uani 1 1 d .
O40 O -0.2839(4) -0.34934(18) 0.2326(2) 0.0190(10) Uani 1 1 d .
O41 O 0.1322(4) -0.3938(2) 0.3417(2) 0.0290(12) Uani 1 1 d .
O42 O -0.3919(4) -0.3044(2) 0.0794(2) 0.0287(12) Uani 1 1 d .
O43 O -0.2135(4) -0.3022(2) 0.3425(2) 0.0271(12) Uani 1 1 d .
O44 O -0.0938(4) -0.4000(2) 0.3076(2) 0.0250(11) Uani 1 1 d .
O46 O -0.3691(4) -0.2006(2) 0.1026(2) 0.0291(12) Uani 1 1 d .
O47 O -0.2118(4) -0.3295(2) 0.0550(2) 0.0306(12) Uani 1 1 d .
O48 O -0.3903(4) -0.3970(2) 0.1253(2) 0.0253(11) Uani 1 1 d .
O49 O -0.4889(4) -0.3172(2) 0.1537(2) 0.0256(11) Uani 1 1 d .
O50 O -0.3685(4) -0.4451(2) 0.2227(2) 0.0253(11) Uani 1 1 d .
O51 O -0.4674(4) -0.3642(2) 0.2525(2) 0.0245(11) Uani 1 1 d .
O52 O -0.2877(4) -0.4016(2) 0.3215(2) 0.0248(11) Uani 1 1 d .
O53 O -0.4074(4) -0.3286(2) 0.3622(2) 0.0323(13) Uani 1 1 d .
O54 O -0.3897(5) -0.3946(2) 0.0152(2) 0.0393(14) Uani 1 1 d .
O55 O -0.5771(4) -0.2423(2) 0.0697(2) 0.0390(14) Uani 1 1 d .
O56 O -0.2105(4) -0.4231(2) 0.1017(2) 0.0283(12) Uani 1 1 d .
O57 O -0.4691(4) -0.2129(2) 0.1778(2) 0.0298(12) Uani 1 1 d .
O58 O 0.0035(4) -0.3873(2) 0.2323(2) 0.0240(11) Uani 1 1 d .
O59 O -0.3906(4) -0.2653(2) 0.2744(2) 0.0267(12) Uani 1 1 d .
O60 O -0.2142(4) -0.2098(2) 0.2980(2) 0.0288(12) Uani 1 1 d .
O61 O -0.0017(4) -0.3121(2) 0.3580(2) 0.0289(12) Uani 1 1 d .
O62 O -0.2022(4) -0.4974(2) 0.2999(2) 0.0301(12) Uani 1 1 d .
O63 O -0.1705(4) -0.4425(2) 0.2105(2) 0.0259(11) Uani 1 1 d .
O64 O -0.0742(5) -0.2243(3) 0.4053(3) 0.0450(16) Uani 1 1 d .
O65 O -0.4090(4) -0.1547(2) 0.2765(3) 0.0369(14) Uani 1 1 d .
O66 O -0.0191(5) -0.4732(2) 0.1582(2) 0.0386(14) Uani 1 1 d .
N1 N 0.2697(5) -0.3608(3) 0.2208(3) 0.0295(15) Uani 1 1 d .
N2 N 0.3107(5) -0.3658(2) 0.2753(3) 0.0256(14) Uani 1 1 d .
N3 N 0.3472(5) -0.3190(2) 0.2977(3) 0.0287(15) Uani 1 1 d .
N4 N 0.3773(5) -0.4026(2) 0.3893(3) 0.0271(14) Uani 1 1 d .
N5 N 0.4136(5) -0.3564(3) 0.4136(3) 0.0285(15) Uani 1 1 d .
N6 N 0.4393(5) -0.3605(3) 0.4682(3) 0.0327(16) Uani 1 1 d .
N10 N -0.4907(5) -0.5132(3) 0.0602(3) 0.0264(14) Uani 1 1 d .
N11 N -0.3937(5) -0.5168(3) 0.0534(3) 0.0306(15) Uani 1 1 d .
N12 N -0.3245(5) -0.5369(3) 0.0985(3) 0.0332(16) Uani 1 1 d .
C1 C 0.2454(6) -0.2903(3) 0.1508(4) 0.0333(19) Uani 1 1 d .
C2 C 0.3690(6) -0.2298(3) 0.2757(4) 0.0298(18) Uani 1 1 d .
C3 C 0.3302(6) -0.2835(3) 0.2565(3) 0.0266(17) Uani 1 1 d .
C4 C 0.2816(6) -0.3099(3) 0.2079(3) 0.0284(17) Uani 1 1 d .
C5 C 0.4329(8) -0.4299(4) 0.5360(4) 0.043(2) Uani 1 1 d .
C6 C 0.4185(6) -0.4111(3) 0.4796(3) 0.0324(18) Uani 1 1 d .
C7 C 0.3789(6) -0.4375(3) 0.4294(3) 0.0271(17) Uani 1 1 d .
C8 C 0.3340(6) -0.4909(3) 0.4082(4) 0.0317(19) Uani 1 1 d .
C13 C -0.4145(7) -0.4672(3) -0.1237(3) 0.0312(18) Uani 1 1 d .
C14 C -0.4826(6) -0.5311(3) 0.1113(3) 0.0276(17) Uani 1 1 d .
C15 C -0.3774(7) -0.5461(3) 0.1352(3) 0.0304(18) Uani 1 1 d .
C16 C -0.3239(7) -0.5713(3) 0.1891(4) 0.037(2) Uani 1 1 d .
Cu3 Cu 0.06439(9) -0.43100(4) 0.49263(4) 0.0333(2) Uani 1 1 d .
O6W O 0.2233(8) -0.4880(5) 0.5740(5) 0.119(4) Uani 1 1 d .
H123 H 0.2824 -0.4762 0.5713 0.143 Uiso 1 1 d R
H124 H 0.2276 -0.4882 0.6081 0.143 Uiso 1 1 d R
O13 O -0.0956(6) -0.3961(3) 0.4333(3) 0.060(2) Uani 1 1 d .
O14 O 0.1613(5) -0.3970(2) 0.4577(2) 0.0410(15) Uani 1 1 d .
O15 O 0.0525(6) -0.5146(3) 0.2872(3) 0.061(2) Uani 1 1 d .
O16 O -0.0278(5) -0.5939(2) 0.2919(2) 0.0379(14) Uani 1 1 d .
O17 O 0.0875(6) -0.3456(3) 0.6294(3) 0.060(2) Uani 1 1 d .
O18 O 0.0923(5) -0.3710(2) 0.5447(3) 0.0434(16) Uani 1 1 d .
N7 N 0.0027(5) -0.5395(2) 0.4544(3) 0.0259(14) Uani 1 1 d .
N8 N 0.0470(5) -0.4938(3) 0.4452(3) 0.0287(15) Uani 1 1 d .
N9 N 0.0588(5) -0.4931(2) 0.3954(3) 0.0270(14) Uani 1 1 d .
C9 C 0.0675(7) -0.3792(3) 0.5879(3) 0.0306(18) Uani 1 1 d .
C10 C -0.0149(6) -0.5695(3) 0.4086(3) 0.0258(17) Uani 1 1 d .
C11 C 0.0214(6) -0.5400(3) 0.3716(3) 0.0253(16) Uani 1 1 d .
C12 C 0.0143(6) -0.5523(3) 0.3132(3) 0.0268(17) Uani 1 1 d .
O1W O -0.2278(7) -0.0671(3) 0.2787(3) 0.067(2) Uani 1 1 d .
H117 H -0.2575 -0.0947 0.2613 0.081 Uiso 1 1 d R
H118 H -0.2770 -0.0448 0.2781 0.081 Uiso 1 1 d R
O2W O 0.2294(6) -0.2971(3) 0.4886(4) 0.076(2) Uani 1 1 d .
H119 H 0.2093 -0.3292 0.4816 0.092 Uiso 1 1 d R
H120 H 0.2276 -0.2823 0.4582 0.092 Uiso 1 1 d R
O3W O 0.1805(7) -0.0497(4) 0.6238(4) 0.090(3) Uani 1 1 d D
H502 H 0.1397 -0.0672 0.5906 0.108 Uiso 1 1 d RD
H501 H 0.2342 -0.0348 0.6170 0.108 Uiso 1 1 d RD
O4W O -0.6043(9) -0.0535(4) 0.1701(4) 0.027(2) Uani 0.50 1 d PD
H131 H -0.6543 -0.0735 0.1622 0.033 Uiso 0.50 1 d PRD
H140 H -0.5428 -0.0654 0.1816 0.033 Uiso 0.50 1 d PRD
O5W O -0.4314(11) -0.1575(5) 0.4010(5) 0.051(4) Uani 0.50 1 d P
H125 H -0.4445 -0.1905 0.4027 0.062 Uiso 1 1 d R
H126 H -0.4539 -0.1482 0.3674 0.062 Uiso 1 1 d R
O7W O 0.1262(7) -0.1983(6) 0.4930(4) 0.132(5) Uani 1 1 d .
H121 H 0.0639 -0.2039 0.4707 0.158 Uiso 1 1 d R
H122 H 0.1599 -0.2277 0.4979 0.158 Uiso 1 1 d R
O8W O -0.0201(11) -0.1019(5) 0.3167(6) 0.054(4) Uani 0.50 1 d P
H115 H -0.0020 -0.1005 0.3518 0.064 Uiso 0.50 1 d PR
H116 H -0.0759 -0.0828 0.3042 0.064 Uiso 0.50 1 d PR
O9W O 0.3778(12) -0.1589(5) 0.4596(7) 0.067(5) Uani 0.50 1 d P
H113 H 0.3356 -0.1818 0.4396 0.080 Uiso 0.50 1 d PR
H114 H 0.4416 -0.1702 0.4657 0.080 Uiso 0.50 1 d PR
O10W O -0.3290(12) -0.3019(8) 0.4973(5) 0.084(6) Uani 0.50 1 d P
H111 H -0.3853 -0.2828 0.4880 0.100 Uiso 0.50 1 d PR
H112 H -0.3019 -0.3013 0.4708 0.100 Uiso 0.50 1 d PR
O11W O -0.3127(13) -0.4068(6) 0.4562(7) 0.077(5) Uani 0.50 1 d P
H109 H -0.2590 -0.4164 0.4462 0.092 Uiso 0.50 1 d PR
H110 H -0.3348 -0.4337 0.4697 0.092 Uiso 0.50 1 d PR
O12W O -0.2079(14) -0.1486(8) 0.4426(9) 0.103(7) Uani 0.50 1 d P
H101 H -0.2672 -0.1400 0.4191 0.123 Uiso 0.50 1 d PR
H102 H -0.2156 -0.1792 0.4549 0.123 Uiso 0.50 1 d PR
O13W O -0.1400(15) -0.3052(10) 0.4869(8) 0.121(9) Uani 0.50 1 d P
H103 H -0.1447 -0.3328 0.4669 0.146 Uiso 0.50 1 d PR
H104 H -0.1691 -0.3124 0.5117 0.146 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'
Mo Mo -1.6832 0.6857 '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'
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
O41 Mo1 O58 102.3(2) . .
O41 Mo1 O44 102.9(2) . .
O58 Mo1 O44 88.0(2) . .
O41 Mo1 O31 100.1(2) . .
O58 Mo1 O31 90.1(2) . .
O44 Mo1 O31 156.8(2) . .
O41 Mo1 O61 100.8(2) . .
O58 Mo1 O61 156.9(2) . .
O44 Mo1 O61 87.5(2) . .
O31 Mo1 O61 85.2(2) . .
O41 Mo1 O37 171.1(2) . .
O58 Mo1 O37 83.84(19) . .
O44 Mo1 O37 83.62(19) . .
O31 Mo1 O37 73.20(18) . .
O61 Mo1 O37 73.11(19) . .
O62 Mo2 O63 103.3(2) . .
O62 Mo2 O50 101.8(2) . .
O63 Mo2 O50 90.6(2) . .
O62 Mo2 O52 100.8(2) . .
O63 Mo2 O52 155.8(2) . .
O50 Mo2 O52 87.2(2) . .
O62 Mo2 O44 102.0(2) . .
O63 Mo2 O44 85.4(2) . .
O50 Mo2 O44 156.2(2) . .
O52 Mo2 O44 87.0(2) . .
O62 Mo2 O40 171.8(2) . .
O63 Mo2 O40 83.54(19) . .
O50 Mo2 O40 73.28(19) . .
O52 Mo2 O40 72.72(19) . .
O44 Mo2 O40 82.92(18) . .
O54 Mo3 O42 104.1(3) . .
O54 Mo3 O48 103.2(3) . .
O42 Mo3 O48 87.4(2) . .
O54 Mo3 O47 100.1(3) . .
O42 Mo3 O47 89.8(2) . .
O48 Mo3 O47 156.5(2) . .
O54 Mo3 O56 99.4(3) . .
O42 Mo3 O56 156.5(2) . .
O48 Mo3 O56 88.0(2) . .
O47 Mo3 O56 85.3(2) . .
O54 Mo3 O39 169.1(2) . .
O42 Mo3 O39 84.6(2) . .
O48 Mo3 O39 83.64(19) . .
O47 Mo3 O39 72.88(19) . .
O56 Mo3 O39 72.02(19) . .
O33 Mo4 O27 103.6(2) . .
O33 Mo4 O35 101.9(3) . .
O27 Mo4 O35 89.7(2) . .
O33 Mo4 O34 101.8(3) . .
O27 Mo4 O34 84.7(2) . .
O35 Mo4 O34 156.4(2) . .
O33 Mo4 O46 100.9(2) . .
O27 Mo4 O46 155.3(2) . .
O35 Mo4 O46 87.8(2) . .
O34 Mo4 O46 87.8(2) . .
O33 Mo4 O38 172.0(2) . .
O27 Mo4 O38 83.05(19) . .
O35 Mo4 O38 73.35(19) . .
O34 Mo4 O38 83.20(19) . .
O46 Mo4 O38 72.72(19) . .
O66 Mo5 O56 101.8(3) . .
O66 Mo5 O36 101.8(3) . .
O56 Mo5 O36 87.7(2) . .
O66 Mo5 O63 102.3(3) . .
O56 Mo5 O63 89.9(2) . .
O36 Mo5 O63 155.7(2) . .
O66 Mo5 O58 102.7(3) . .
O56 Mo5 O58 155.6(2) . .
O36 Mo5 O58 88.2(2) . .
O63 Mo5 O58 84.1(2) . .
O66 Mo5 O39 172.2(2) . .
O56 Mo5 O39 72.59(19) . .
O36 Mo5 O39 73.00(18) . .
O63 Mo5 O39 83.23(19) . .
O58 Mo5 O39 83.17(19) . .
O30 Mo6 O28 102.7(3) . .
O30 Mo6 O27 103.1(2) . .
O28 Mo6 O27 85.7(2) . .
O30 Mo6 O31 100.8(2) . .
O28 Mo6 O31 90.2(2) . .
O27 Mo6 O31 156.0(2) . .
O30 Mo6 O29 100.1(3) . .
O28 Mo6 O29 157.1(2) . .
O27 Mo6 O29 88.0(2) . .
O31 Mo6 O29 86.7(2) . .
O30 Mo6 O37 171.1(2) . .
O28 Mo6 O37 84.16(19) . .
O27 Mo6 O37 82.91(18) . .
O31 Mo6 O37 73.15(18) . .
O29 Mo6 O37 73.26(19) . .
O65 Mo7 O59 102.8(3) . .
O65 Mo7 O60 102.3(3) . .
O59 Mo7 O60 86.3(2) . .
O65 Mo7 O35 100.7(3) . .
O59 Mo7 O35 156.5(2) . .
O60 Mo7 O35 88.6(2) . .
O65 Mo7 O57 101.2(3) . .
O59 Mo7 O57 89.6(2) . .
O60 Mo7 O57 156.5(2) . .
O35 Mo7 O57 86.0(2) . .
O65 Mo7 O38 171.5(2) . .
O59 Mo7 O38 83.56(19) . .
O60 Mo7 O38 83.59(19) . .
O35 Mo7 O38 73.03(19) . .
O57 Mo7 O38 72.99(19) . .
O26 Mo8 O49 102.0(2) . .
O26 Mo8 O51 101.2(2) . .
O49 Mo8 O51 90.1(2) . .
O26 Mo8 O48 102.6(2) . .
O49 Mo8 O48 85.5(2) . .
O51 Mo8 O48 156.2(2) . .
O26 Mo8 O50 101.2(2) . .
O49 Mo8 O50 156.7(2) . .
O51 Mo8 O50 86.5(2) . .
O48 Mo8 O50 88.4(2) . .
O26 Mo8 O40 171.9(2) . .
O49 Mo8 O40 83.95(19) . .
O51 Mo8 O40 73.06(18) . .
O48 Mo8 O40 83.21(19) . .
O50 Mo8 O40 73.02(18) . .
O53 Mo9 O43 102.7(2) . .
O53 Mo9 O59 102.1(2) . .
O43 Mo9 O59 86.3(2) . .
O53 Mo9 O52 101.8(2) . .
O43 Mo9 O52 89.0(2) . .
O59 Mo9 O52 156.1(2) . .
O53 Mo9 O51 101.2(2) . .
O43 Mo9 O51 156.1(2) . .
O59 Mo9 O51 88.3(2) . .
O52 Mo9 O51 86.6(2) . .
O53 Mo9 O40 172.1(2) . .
O43 Mo9 O40 83.46(19) . .
O59 Mo9 O40 83.01(19) . .
O52 Mo9 O40 73.15(18) . .
O51 Mo9 O40 72.79(18) . .
O55 Mo10 O49 103.9(3) . .
O55 Mo10 O57 102.0(3) . .
O49 Mo10 O57 90.7(2) . .
O55 Mo10 O46 100.8(3) . .
O49 Mo10 O46 155.1(2) . .
O57 Mo10 O46 87.1(2) . .
O55 Mo10 O42 102.0(3) . .
O49 Mo10 O42 85.0(2) . .
O57 Mo10 O42 155.9(2) . .
O46 Mo10 O42 87.0(2) . .
O55 Mo10 O38 171.2(2) . .
O49 Mo10 O38 83.62(19) . .
O57 Mo10 O38 73.03(19) . .
O46 Mo10 O38 72.03(19) . .
O42 Mo10 O38 82.97(19) . .
O64 Mo11 O43 102.8(3) . .
O64 Mo11 O29 101.2(3) . .
O43 Mo11 O29 155.9(2) . .
O64 Mo11 O61 102.2(3) . .
O43 Mo11 O61 89.2(2) . .
O29 Mo11 O61 87.7(2) . .
O64 Mo11 O60 101.9(3) . .
O43 Mo11 O60 84.9(2) . .
O29 Mo11 O60 88.3(2) . .
O61 Mo11 O60 155.9(2) . .
O64 Mo11 O37 172.4(2) . .
O43 Mo11 O37 83.00(19) . .
O29 Mo11 O37 73.29(19) . .
O61 Mo11 O37 72.72(19) . .
O60 Mo11 O37 83.4(2) . .
O32 Mo12 O34 102.4(3) . .
O32 Mo12 O28 102.8(3) . .
O34 Mo12 O28 85.5(2) . .
O32 Mo12 O36 102.0(3) . .
O34 Mo12 O36 155.6(2) . .
O28 Mo12 O36 88.7(2) . .
O32 Mo12 O47 100.6(3) . .
O34 Mo12 O47 89.1(2) . .
O28 Mo12 O47 156.6(2) . .
O36 Mo12 O47 86.9(2) . .
O32 Mo12 O39 171.4(2) . .
O34 Mo12 O39 83.00(19) . .
O28 Mo12 O39 84.24(19) . .
O36 Mo12 O39 72.86(18) . .
O47 Mo12 O39 72.53(19) . .
N2 Cu1 O9 89.0(3) . .
N2 Cu1 O5 170.2(3) . .
O9 Cu1 O5 90.6(2) . .
N2 Cu1 N4 96.3(3) . .
O9 Cu1 N4 165.2(3) . .
O5 Cu1 N4 81.8(2) . .
N2 Cu1 O10 98.2(3) . .
O9 Cu1 O10 97.4(3) . .
O5 Cu1 O10 91.6(3) . .
N4 Cu1 O10 95.6(3) . .
O12 Cu2 N3 166.5(3) . 1_455
O12 Cu2 N5 93.1(3) . 1_455
N3 Cu2 N5 96.7(3) 1_455 1_455
O12 Cu2 O1 89.2(3) . 1_455
N3 Cu2 O1 80.8(3) 1_455 1_455
N5 Cu2 O1 177.5(3) 1_455 1_455
O12 Cu2 O11 92.7(3) . .
N3 Cu2 O11 96.2(2) 1_455 .
N5 Cu2 O11 91.8(3) 1_455 .
O1 Cu2 O11 89.0(2) 1_455 .
N11 Cu4 N10 95.9(3) . 3_445
N11 Cu4 O24 92.4(3) . .
N10 Cu4 O24 161.9(3) 3_445 .
N11 Cu4 O19 173.8(3) . .
N10 Cu4 O19 81.4(2) 3_445 .
O24 Cu4 O19 88.8(2) . .
N11 Cu4 O21 94.3(3) . .
N10 Cu4 O21 104.0(3) 3_445 .
O24 Cu4 O21 91.4(3) . .
O19 Cu4 O21 91.7(3) . .
O37 P1 O40 109.5(3) . .
O37 P1 O39 109.2(3) . .
O40 P1 O39 109.4(3) . .
O37 P1 O38 110.0(3) . .
O40 P1 O38 109.2(3) . .
O39 P1 O38 109.6(3) . .
C2 O1 Cu2 114.2(5) . 1_655
C8 O5 Cu1 115.5(5) . .
C13 O19 Cu4 114.8(5) . .
Mo4 O27 Mo6 152.8(3) . .
Mo6 O28 Mo12 150.9(3) . .
Mo11 O29 Mo6 124.6(3) . .
Mo6 O31 Mo1 124.4(2) . .
Mo12 O34 Mo4 152.1(3) . .
Mo4 O35 Mo7 124.4(3) . .
Mo5 O36 Mo12 125.3(3) . .
P1 O37 Mo1 126.1(3) . .
P1 O37 Mo6 126.0(3) . .
Mo1 O37 Mo6 89.24(15) . .
P1 O37 Mo11 125.7(3) . .
Mo1 O37 Mo11 89.18(16) . .
Mo6 O37 Mo11 88.73(16) . .
P1 O38 Mo7 126.0(3) . .
P1 O38 Mo4 125.8(3) . .
Mo7 O38 Mo4 89.16(16) . .
P1 O38 Mo10 126.0(3) . .
Mo7 O38 Mo10 88.51(15) . .
Mo4 O38 Mo10 89.46(16) . .
P1 O39 Mo3 125.5(3) . .
P1 O39 Mo12 125.7(3) . .
Mo3 O39 Mo12 89.61(16) . .
P1 O39 Mo5 126.1(3) . .
Mo3 O39 Mo5 89.59(16) . .
Mo12 O39 Mo5 88.71(15) . .
P1 O40 Mo8 126.2(3) . .
P1 O40 Mo9 125.9(3) . .
Mo8 O40 Mo9 89.12(15) . .
P1 O40 Mo2 126.0(2) . .
Mo8 O40 Mo2 88.72(15) . .
Mo9 O40 Mo2 88.96(15) . .
Mo3 O42 Mo10 150.7(3) . .
Mo9 O43 Mo11 152.4(3) . .
Mo1 O44 Mo2 149.1(3) . .
Mo4 O46 Mo10 125.5(3) . .
Mo3 O47 Mo12 125.0(3) . .
Mo3 O48 Mo8 150.3(3) . .
Mo10 O49 Mo8 152.8(3) . .
Mo2 O50 Mo8 124.9(3) . .
Mo8 O51 Mo9 125.0(2) . .
Mo9 O52 Mo2 125.1(3) . .
Mo5 O56 Mo3 125.8(3) . .
Mo10 O57 Mo7 125.5(3) . .
Mo1 O58 Mo5 151.5(3) . .
Mo7 O59 Mo9 151.1(3) . .
Mo7 O60 Mo11 151.4(3) . .
Mo11 O61 Mo1 124.9(3) . .
Mo2 O63 Mo5 153.9(3) . .
N2 N1 C4 107.6(7) . .
N1 N2 N3 110.0(6) . .
N1 N2 Cu1 123.8(5) . .
N3 N2 Cu1 126.2(5) . .
N2 N3 C3 107.5(7) . .
N2 N3 Cu2 137.8(5) . 1_655
C3 N3 Cu2 114.6(5) . 1_655
N5 N4 C7 107.2(6) . .
N5 N4 Cu1 139.3(5) . .
C7 N4 Cu1 113.4(5) . .
N6 N5 N4 111.0(6) . .
N6 N5 Cu2 125.5(5) . 1_655
N4 N5 Cu2 123.3(5) . 1_655
N5 N6 C6 107.0(7) . .
N11 N10 C14 107.6(6) . .
N11 N10 Cu4 138.5(5) . 3_445
C14 N10 Cu4 113.5(5) . 3_445
N12 N11 N10 109.8(6) . .
N12 N11 Cu4 124.1(5) . .
N10 N11 Cu4 125.6(5) . .
N11 N12 C15 107.9(6) . .
O3 C1 O4 123.3(8) . .
O3 C1 C4 121.8(8) . .
O4 C1 C4 114.9(7) . .
O1 C2 O2 123.9(8) . .
O1 C2 C3 117.2(7) . .
O2 C2 C3 118.9(8) . .
N3 C3 C4 107.5(7) . .
N3 C3 C2 113.1(7) . .
C4 C3 C2 139.3(8) . .
N1 C4 C3 107.3(7) . .
N1 C4 C1 122.3(8) . .
C3 C4 C1 130.4(7) . .
O7 C5 O8 122.6(9) . .
O7 C5 C6 120.1(9) . .
O8 C5 C6 117.3(8) . .
N6 C6 C7 107.3(7) . .
N6 C6 C5 122.6(8) . .
C7 C6 C5 130.0(8) . .
N4 C7 C6 107.4(7) . .
N4 C7 C8 113.5(7) . .
C6 C7 C8 139.0(8) . .
O5 C8 O6 124.3(8) . .
O5 C8 C7 115.7(7) . .
O6 C8 C7 120.0(8) . .
O19 C13 O20 124.2(8) . .
O19 C13 C14 116.3(7) . 3_445
O20 C13 C14 119.4(8) . 3_445
N10 C14 C15 107.0(7) . .
N10 C14 C13 114.0(7) . 3_445
C15 C14 C13 138.9(7) . 3_445
N12 C15 C14 107.7(7) . .
N12 C15 C16 121.3(7) . .
C14 C15 C16 130.9(8) . .
O23 C16 O22 124.1(8) . .
O23 C16 C15 120.4(8) . .
O22 C16 C15 115.4(8) . .
O14 Cu3 N8 92.5(3) . .
O14 Cu3 N7 164.8(3) . 3_546
N8 Cu3 N7 97.1(2) . 3_546
O14 Cu3 O18 87.5(2) . .
N8 Cu3 O18 175.1(3) . .
N7 Cu3 O18 81.9(2) 3_546 .
O14 Cu3 O13 96.8(3) . .
N8 Cu3 O13 89.5(3) . .
N7 Cu3 O13 94.9(3) 3_546 .
O18 Cu3 O13 95.3(3) . .
H123 O6W H124 107.7 . .
C9 O18 Cu3 114.7(5) . .
N8 N7 C10 107.5(6) . .
N8 N7 Cu3 138.7(5) . 3_546
C10 N7 Cu3 112.7(5) . 3_546
N9 N8 N7 111.1(6) . .
N9 N8 Cu3 123.6(5) . .
N7 N8 Cu3 124.2(5) . .
N8 N9 C11 106.6(6) . .
O18 C9 O17 123.8(8) . .
O18 C9 C10 116.5(7) . 3_546
O17 C9 C10 119.7(7) . 3_546
N7 C10 C11 106.3(7) . .
N7 C10 C9 113.4(6) . 3_546
C11 C10 C9 140.2(7) . 3_546
N9 C11 C10 108.5(6) . .
N9 C11 C12 122.1(7) . .
C10 C11 C12 129.2(7) . .
O16 C12 O15 124.8(7) . .
O16 C12 C11 120.0(7) . .
O15 C12 C11 115.2(7) . .
H117 O1W H118 107.7 . .
H119 O2W H120 107.7 . .
H502 O3W H501 107.0 . .
H131 O4W H140 119.5 . .
H125 O5W H126 107.8 . .
H121 O7W H122 107.7 . .
H115 O8W H116 107.7 . .
H113 O9W H114 107.7 . .
H111 O10W H112 107.6 . .
H109 O11W H110 107.7 . .
H101 O12W H102 107.7 . .
H103 O13W H104 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O41 1.703(5) .
Mo1 O58 1.868(5) .
Mo1 O44 1.900(5) .
Mo1 O31 1.933(5) .
Mo1 O61 1.938(5) .
Mo1 O37 2.421(5) .
Mo2 O62 1.669(5) .
Mo2 O63 1.891(5) .
Mo2 O50 1.906(5) .
Mo2 O52 1.933(5) .
Mo2 O44 1.936(5) .
Mo2 O40 2.443(5) .
Mo3 O54 1.677(6) .
Mo3 O42 1.870(5) .
Mo3 O48 1.895(5) .
Mo3 O47 1.932(5) .
Mo3 O56 1.957(5) .
Mo3 O39 2.430(5) .
Mo4 O33 1.678(5) .
Mo4 O27 1.895(5) .
Mo4 O35 1.912(5) .
Mo4 O34 1.925(5) .
Mo4 O46 1.930(5) .
Mo4 O38 2.431(5) .
Mo5 O66 1.678(5) .
Mo5 O56 1.900(5) .
Mo5 O36 1.916(5) .
Mo5 O63 1.917(5) .
Mo5 O58 1.929(5) .
Mo5 O39 2.442(5) .
Mo6 O30 1.669(5) .
Mo6 O28 1.900(5) .
Mo6 O27 1.913(5) .
Mo6 O31 1.920(5) .
Mo6 O29 1.943(5) .
Mo6 O37 2.431(5) .
Mo7 O65 1.679(5) .
Mo7 O59 1.892(5) .
Mo7 O60 1.916(5) .
Mo7 O35 1.941(5) .
Mo7 O57 1.941(6) .
Mo7 O38 2.425(5) .
Mo8 O26 1.676(5) .
Mo8 O49 1.912(5) .
Mo8 O51 1.918(5) .
Mo8 O48 1.920(5) .
Mo8 O50 1.938(5) .
Mo8 O40 2.433(5) .
Mo9 O53 1.691(5) .
Mo9 O43 1.900(5) .
Mo9 O59 1.909(5) .
Mo9 O52 1.918(5) .
Mo9 O51 1.932(5) .
Mo9 O40 2.435(5) .
Mo10 O55 1.684(5) .
Mo10 O49 1.891(5) .
Mo10 O57 1.891(5) .
Mo10 O46 1.937(5) .
Mo10 O42 1.948(5) .
Mo10 O38 2.456(5) .
Mo11 O64 1.691(6) .
Mo11 O43 1.910(5) .
Mo11 O29 1.912(5) .
Mo11 O61 1.918(5) .
Mo11 O60 1.919(5) .
Mo11 O37 2.450(5) .
Mo12 O32 1.675(5) .
Mo12 O34 1.903(5) .
Mo12 O28 1.910(5) .
Mo12 O36 1.927(5) .
Mo12 O47 1.939(5) .
Mo12 O39 2.441(5) .
Cu1 N2 1.933(6) .
Cu1 O9 1.957(6) .
Cu1 O5 1.972(6) .
Cu1 N4 1.975(7) .
Cu1 O10 2.254(7) .
Cu2 O12 1.955(6) .
Cu2 N3 1.969(7) 1_455
Cu2 N5 1.990(7) 1_455
Cu2 O1 2.007(6) 1_455
Cu2 O11 2.348(6) .
Cu4 N11 1.959(7) .
Cu4 N10 1.976(7) 3_445
Cu4 O24 1.977(6) .
Cu4 O19 1.989(5) .
Cu4 O21 2.247(7) .
P1 O37 1.531(5) .
P1 O40 1.533(5) .
P1 O39 1.533(5) .
P1 O38 1.534(5) .
O1 C2 1.263(10) .
O1 Cu2 2.007(6) 1_655
O2 C2 1.325(10) .
O3 C1 1.235(10) .
O4 C1 1.356(11) .
O5 C8 1.261(10) .
O6 C8 1.312(10) .
O7 C5 1.239(11) .
O8 C5 1.324(12) .
O19 C13 1.272(10) .
O20 C13 1.319(10) .
O22 C16 1.344(12) .
O23 C16 1.245(11) .
N1 N2 1.330(9) .
N1 C4 1.344(10) .
N2 N3 1.332(9) .
N3 C3 1.341(10) .
N3 Cu2 1.969(7) 1_655
N4 N5 1.334(9) .
N4 C7 1.343(10) .
N5 N6 1.329(9) .
N5 Cu2 1.990(7) 1_655
N6 C6 1.351(10) .
N10 N11 1.333(9) .
N10 C14 1.347(9) .
N10 Cu4 1.976(6) 3_445
N11 N12 1.327(9) .
N12 C15 1.336(10) .
C1 C4 1.467(12) .
C2 C3 1.472(11) .
C3 C4 1.376(11) .
C5 C6 1.466(12) .
C6 C7 1.390(11) .
C7 C8 1.500(11) .
C13 C14 1.472(11) 3_445
C14 C15 1.377(11) .
C14 C13 1.472(11) 3_445
C15 C16 1.478(11) .
Cu3 O14 1.951(5) .
Cu3 N8 1.958(6) .
Cu3 N7 1.961(6) 3_546
Cu3 O18 1.968(6) .
Cu3 O13 2.345(7) .
O6W H123 0.8498 .
O6W H124 0.8507 .
O15 C12 1.336(10) .
O16 C12 1.229(10) .
O17 C9 1.315(10) .
O18 C9 1.250(9) .
N7 N8 1.337(8) .
N7 C10 1.348(9) .
N7 Cu3 1.961(6) 3_546
N8 N9 1.322(9) .
N9 C11 1.347(10) .
C9 C10 1.478(11) 3_546
C10 C11 1.388(10) .
C10 C9 1.478(11) 3_546
C11 C12 1.491(10) .
O1W H117 0.8502 .
O1W H118 0.8499 .
O2W H119 0.8499 .
O2W H120 0.8497 .
O3W H502 0.9597 .
O3W H501 0.8584 .
O4W H131 0.8006 .
O4W H140 0.8245 .
O5W H125 0.8501 .
O5W H126 0.8485 .
O7W H121 0.8503 .
O7W H122 0.8499 .
O8W H115 0.8499 .
O8W H116 0.8503 .
O9W H113 0.8501 .
O9W H114 0.8500 .
O10W H111 0.8497 .
O10W H112 0.8508 .
O11W H109 0.8499 .
O11W H110 0.8500 .
O12W H101 0.8500 .
O12W H102 0.8500 .
O13W H103 0.8499 .
O13W H104 0.8499 .
