#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:00:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179648 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510157.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_4510157
loop_
_publ_author_name
'Zhao, Jun-Wei'
'Zhang, Jing-Li'
'Li, Yan-Zhou'
'Cao, Jing'
'Chen, Li-Juan'
_publ_section_title
;
 Novel One-Dimensional Organic--Inorganic Polyoxometalate Hybrids
 Constructed from Heteropolymolybdate Units and Copper--Aminoacid
 Complexes
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1467
_journal_paper_doi               10.1021/cg500019g
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C24 H64 As6 Cu3 Mo6 N16 O42'
_chemical_formula_weight         2464.72
_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                104.168(2)
_cell_angle_beta                 96.189(2)
_cell_angle_gamma                95.169(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3413(13)
_cell_length_b                   11.9522(16)
_cell_length_c                   13.6997(17)
_cell_measurement_reflns_used    5661
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.03
_cell_volume                     1620.3(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker apex II'
_diffrn_measurement_method       '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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8296
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    5.237
_exptl_absorpt_correction_T_max  0.4879
_exptl_absorpt_correction_T_min  0.2065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.105
_refine_diff_density_min         -1.958
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+19.9518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                4681
_reflns_number_total             5661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500019g_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510157
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
Mo2 Mo 0.33064(8) 0.56947(8) 0.19535(6) 0.0266(2) Uani 1 1 d .
Mo3 Mo 0.30924(10) 0.71431(8) 0.01663(7) 0.0340(3) Uani 1 1 d .
Mo1 Mo 0.51979(9) 0.35584(8) 0.17908(7) 0.0291(2) Uani 1 1 d .
As1 As 0.34698(13) 0.22169(10) -0.05809(10) 0.0420(3) Uani 1 1 d .
As2 As 0.32547(11) 0.35946(11) -0.23269(8) 0.0382(3) Uani 1 1 d .
As3 As 0.16030(10) 0.42666(11) -0.04213(8) 0.0358(3) Uani 1 1 d .
Cu1 Cu 0.5000 0.5000 0.0000 0.0209(3) Uani 1 2 d S
O1 O 0.4683(8) 0.2109(7) 0.1625(7) 0.050(2) Uani 1 1 d .
O1W O 0.235(3) 0.060(2) 0.145(2) 0.096(8) Uiso 0.50 1 d P
O1W' O 0.302(2) 0.0253(19) 0.1918(17) 0.072(6) Uiso 0.50 1 d P
O2W O 0.996(3) 0.140(2) 0.092(2) 0.087(7) Uiso 0.50 1 d P
O2W' O 0.946(2) 0.092(2) 0.0519(18) 0.073(6) Uiso 0.50 1 d P
O2 O 0.5826(8) 0.4067(9) 0.3046(6) 0.050(2) Uani 1 1 d .
O3 O 0.4780(7) 0.3325(6) 0.0060(5) 0.0296(15) Uani 1 1 d .
O4 O 0.3514(6) 0.4082(6) 0.1779(5) 0.0268(15) Uiso 1 1 d .
O5 O 0.1664(8) 0.5579(7) 0.1954(6) 0.0422(19) Uani 1 1 d .
O6 O 0.3946(8) 0.6260(7) 0.3198(5) 0.0388(18) Uani 1 1 d .
O7 O 0.3036(6) 0.5226(6) 0.0221(5) 0.0264(15) Uani 1 1 d .
O8 O 0.3609(7) 0.7114(6) 0.1540(5) 0.0329(16) Uani 1 1 d .
O9 O 0.3653(9) 0.8583(7) 0.0311(7) 0.049(2) Uani 1 1 d .
O10 O 0.1448(8) 0.7070(8) 0.0107(7) 0.056(2) Uani 1 1 d .
O11 O 0.3159(7) 0.6521(6) -0.1261(5) 0.0327(16) Uani 1 1 d .
O12 O 0.1953(7) 0.4129(7) -0.1693(5) 0.0390(18) Uani 1 1 d .
O13 O 0.4599(7) 0.4586(6) -0.1557(5) 0.0286(15) Uani 1 1 d .
O14 O 0.2091(7) 0.2936(7) -0.0238(6) 0.0428(19) Uani 1 1 d .
O15 O 0.3445(7) 0.2371(7) -0.1837(6) 0.0431(19) Uani 1 1 d .
O16 O 0.5072(7) 0.8944(7) 0.4103(6) 0.0411(19) Uani 1 1 d .
O18 O 0.1926(7) 0.7340(8) 0.4591(6) 0.045(2) Uani 1 1 d .
Cu2 Cu 0.35062(12) 0.80654(11) 0.42927(9) 0.0366(3) Uani 1 1 d G
O17 O 0.7183(2) 0.9459(3) 0.4738(4) 0.049(2) Uani 1 1 d G
H17A H 0.7110 0.9927 0.4392 0.073 Uiso 1 1 calc R
O19 O -0.0242(2) 0.7091(3) 0.4221(4) 0.066(3) Uani 1 1 d G
H19A H -0.0166 0.6683 0.4621 0.099 Uiso 1 1 calc R
C1 C 0.61143(16) 0.8861(2) 0.4657(2) 0.037(2) Uiso 1 1 d G
C2 C 0.60204(16) 0.79210(16) 0.52020(14) 0.080(5) Uiso 1 1 d G
H2A H 0.5860 0.7327 0.4553 0.096 Uiso 1 1 calc R
C3 C 0.7013(2) 0.7414(2) 0.55136(17) 0.105(8) Uani 1 1 d G
H3A H 0.7522 0.8027 0.6051 0.126 Uiso 1 1 calc R
H3B H 0.7527 0.7304 0.4953 0.126 Uiso 1 1 calc R
C4 C 0.7131(2) 0.6415(3) 0.5865(2) 0.078(4) Uani 1 1 d GDU
H4A H 0.6696 0.6574 0.6468 0.094 Uiso 1 1 calc R
H4B H 0.6532 0.5828 0.5365 0.094 Uiso 1 1 calc R
C5 C 0.8075(3) 0.5817(3) 0.6113(3) 0.086(5) Uiso 1 1 d GD
H5C H 0.7825 0.5008 0.5749 0.103 Uiso 1 1 calc R
H5D H 0.8108 0.5860 0.6832 0.103 Uiso 1 1 calc R
C6 C 1.0461(4) 0.6115(4) 0.6538(3) 0.048(3) Uani 1 1 d G
C7 C 0.08465(16) 0.7504(2) 0.4116(2) 0.040(3) Uani 1 1 d G
H7A H 0.0901 0.6818 0.3564 0.048 Uiso 1 1 calc R
C8 C 0.09209(18) 0.82579(16) 0.33949(15) 0.078(6) Uani 1 1 d GD
H8C H 0.0959 0.8963 0.3948 0.093 Uiso 1 1 calc R
C9 C -0.0012(2) 0.8566(2) 0.28740(17) 0.071 Uiso 1 1 d GD
H9A H -0.0711 0.8625 0.3296 0.085 Uiso 1 1 calc R
H9B H -0.0300 0.7890 0.2310 0.085 Uiso 1 1 calc R
C10 C -0.0076(2) 0.9525(3) 0.2432(2) 0.071 Uiso 1 1 d G
H10A H -0.0612 0.9256 0.1774 0.085 Uiso 1 1 calc R
H10B H 0.0800 0.9773 0.2315 0.085 Uiso 1 1 calc R
C11 C -0.0621(3) 1.0582(3) 0.3042(3) 0.088(6) Uani 1 1 d G
H11A H -0.0140 1.0819 0.3722 0.106 Uiso 1 1 calc R
H11B H -0.0479 1.1219 0.2728 0.106 Uiso 1 1 calc R
C12 C -0.3039(4) 1.0469(3) 0.2422(3) 0.046(3) Uani 1 1 d G
N1 N 0.46612(15) 0.7655(2) 0.53853(12) 0.041(2) Uani 1 1 d G
H1B H 0.4534 0.8076 0.6001 0.050 Uiso 1 1 calc R
H1C H 0.4488 0.6896 0.5359 0.050 Uiso 1 1 calc R
N2 N 0.9395(3) 0.6156(3) 0.5925(3) 0.059(3) Uani 1 1 d G
H2B H 0.9487 0.6395 0.5390 0.071 Uiso 1 1 calc R
N3 N 1.0432(4) 0.5799(4) 0.7386(3) 0.065(3) Uani 1 1 d G
H3C H 0.9693 0.5604 0.7570 0.078 Uiso 1 1 calc R
H3D H 1.1151 0.5786 0.7760 0.078 Uiso 1 1 calc R
N4 N 1.1630(4) 0.6455(4) 0.6311(3) 0.066(4) Uani 1 1 d G
H4C H 1.1541 0.6663 0.5837 0.099 Uiso 1 1 calc R
N5 N 0.23364(15) 0.85488(19) 0.32671(12) 0.038(2) Uani 1 1 d G
H5A H 0.2512 0.9319 0.3342 0.045 Uiso 1 1 calc R
H5B H 0.2478 0.8180 0.2639 0.045 Uiso 1 1 calc R
N6 N -0.2071(3) 1.0361(3) 0.3116(3) 0.056(3) Uani 1 1 d G
H6A H -0.2287 1.0152 0.3640 0.067 Uiso 1 1 calc R
N7 N -0.2814(4) 1.0856(4) 0.1621(4) 0.056(3) Uani 1 1 d G
H7B H -0.2131 1.0768 0.1510 0.084 Uiso 1 1 calc R
N8 N -0.4259(4) 1.0217(4) 0.2575(3) 0.064(3) Uani 1 1 d G
H8A H -0.4900 1.0304 0.2156 0.076 Uiso 1 1 calc R
H8B H -0.4412 0.9965 0.3093 0.076 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'
As As 0.0499 2.0058 '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'
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'
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
O5 Mo2 O6 104.7(4) . .
O5 Mo2 O4 97.9(3) . .
O6 Mo2 O4 101.3(3) . .
O5 Mo2 O8 101.1(3) . .
O6 Mo2 O8 96.4(3) . .
O4 Mo2 O8 149.8(3) . .
O5 Mo2 O7 90.8(3) . .
O6 Mo2 O7 162.5(3) . .
O4 Mo2 O7 84.1(3) . .
O8 Mo2 O7 72.3(3) . .
O5 Mo2 O13 163.9(3) . 2_665
O6 Mo2 O13 89.5(3) . 2_665
O4 Mo2 O13 71.4(3) . 2_665
O8 Mo2 O13 84.5(3) . 2_665
O7 Mo2 O13 76.4(2) . 2_665
O5 Mo2 Mo3 91.4(3) . .
O6 Mo2 Mo3 126.1(3) . .
O4 Mo2 Mo3 127.37(19) . .
O8 Mo2 Mo3 29.7(2) . .
O7 Mo2 Mo3 43.84(17) . .
O13 Mo2 Mo3 86.19(17) 2_665 .
O5 Mo2 Cu1 129.0(3) . .
O6 Mo2 Cu1 126.3(3) . .
O4 Mo2 Cu1 74.26(19) . .
O8 Mo2 Cu1 75.5(2) . .
O7 Mo2 Cu1 38.92(17) . .
O13 Mo2 Cu1 37.52(16) 2_665 .
Mo3 Mo2 Cu1 60.42(2) . .
O5 Mo2 Mo1 126.9(3) . .
O6 Mo2 Mo1 90.2(3) . .
O4 Mo2 Mo1 29.1(2) . .
O8 Mo2 Mo1 128.0(2) . .
O7 Mo2 Mo1 86.76(17) . .
O13 Mo2 Mo1 43.87(17) 2_665 .
Mo3 Mo2 Mo1 120.26(3) . .
Cu1 Mo2 Mo1 59.84(2) . .
O10 Mo3 O9 106.1(4) . .
O10 Mo3 O8 102.0(4) . .
O9 Mo3 O8 96.6(4) . .
O10 Mo3 O11 97.5(4) . .
O9 Mo3 O11 100.8(4) . .
O8 Mo3 O11 149.1(3) . .
O10 Mo3 O7 91.3(4) . .
O9 Mo3 O7 161.1(3) . .
O8 Mo3 O7 71.9(3) . .
O11 Mo3 O7 84.0(3) . .
O10 Mo3 O3 162.8(4) . 2_665
O9 Mo3 O3 89.0(3) . 2_665
O8 Mo3 O3 84.0(3) . 2_665
O11 Mo3 O3 71.1(3) . 2_665
O7 Mo3 O3 75.1(2) . 2_665
O10 Mo3 Mo2 92.2(3) . .
O9 Mo3 Mo2 126.6(3) . .
O8 Mo3 Mo2 30.0(2) . .
O11 Mo3 Mo2 126.5(2) . .
O7 Mo3 Mo2 43.20(16) . .
O3 Mo3 Mo2 85.01(16) 2_665 .
O10 Mo3 Mo1 126.8(3) . 2_665
O9 Mo3 Mo1 88.8(3) . 2_665
O8 Mo3 Mo1 127.2(2) . 2_665
O11 Mo3 Mo1 29.4(2) . 2_665
O7 Mo3 Mo1 86.60(16) . 2_665
O3 Mo3 Mo1 43.52(16) 2_665 2_665
Mo2 Mo3 Mo1 119.39(3) . 2_665
O10 Mo3 Cu1 129.2(3) . .
O9 Mo3 Cu1 124.8(3) . .
O8 Mo3 Cu1 75.2(2) . .
O11 Mo3 Cu1 73.9(2) . .
O7 Mo3 Cu1 38.68(17) . .
O3 Mo3 Cu1 36.38(17) 2_665 .
Mo2 Mo3 Cu1 59.87(2) . .
Mo1 Mo3 Cu1 59.52(2) 2_665 .
O2 Mo1 O1 105.4(4) . .
O2 Mo1 O4 101.6(3) . .
O1 Mo1 O4 97.2(3) . .
O2 Mo1 O11 97.1(3) . 2_665
O1 Mo1 O11 101.0(4) . 2_665
O4 Mo1 O11 149.3(3) . 2_665
O2 Mo1 O3 163.0(4) . .
O1 Mo1 O3 89.9(4) . .
O4 Mo1 O3 83.3(3) . .
O11 Mo1 O3 72.3(3) 2_665 .
O2 Mo1 O13 91.6(4) . 2_665
O1 Mo1 O13 161.6(3) . 2_665
O4 Mo1 O13 72.0(3) . 2_665
O11 Mo1 O13 83.5(3) 2_665 2_665
O3 Mo1 O13 74.3(2) . 2_665
O2 Mo1 Cu1 128.6(3) . .
O1 Mo1 Cu1 126.0(3) . .
O4 Mo1 Cu1 74.60(19) . .
O11 Mo1 Cu1 74.7(2) 2_665 .
O3 Mo1 Cu1 36.65(17) . .
O13 Mo1 Cu1 37.61(16) 2_665 .
O2 Mo1 Mo2 91.4(3) . .
O1 Mo1 Mo2 126.6(3) . .
O4 Mo1 Mo2 29.4(2) . .
O11 Mo1 Mo2 127.2(2) 2_665 .
O3 Mo1 Mo2 85.07(17) . .
O13 Mo1 Mo2 44.15(17) 2_665 .
Cu1 Mo1 Mo2 60.06(2) . .
O2 Mo1 Mo3 126.5(3) . 2_665
O1 Mo1 Mo3 89.4(3) . 2_665
O4 Mo1 Mo3 127.6(2) . 2_665
O11 Mo1 Mo3 29.5(2) 2_665 2_665
O3 Mo1 Mo3 44.61(17) . 2_665
O13 Mo1 Mo3 85.95(16) 2_665 2_665
Cu1 Mo1 Mo3 60.29(2) . 2_665
Mo2 Mo1 Mo3 120.35(3) . 2_665
O15 As1 O14 99.3(4) . .
O15 As1 O3 100.0(3) . .
O14 As1 O3 100.6(3) . .
O12 As2 O15 99.6(4) . .
O12 As2 O13 99.6(3) . .
O15 As2 O13 99.6(3) . .
O14 As3 O12 99.4(4) . .
O14 As3 O7 99.2(3) . .
O12 As3 O7 97.8(3) . .
O3 Cu1 O3 180.0(4) . 2_665
O3 Cu1 O13 93.6(3) . .
O3 Cu1 O13 86.4(3) 2_665 .
O3 Cu1 O13 86.4(3) . 2_665
O3 Cu1 O13 93.6(3) 2_665 2_665
O13 Cu1 O13 180.0(4) . 2_665
O3 Cu1 O7 86.7(3) . 2_665
O3 Cu1 O7 93.3(3) 2_665 2_665
O13 Cu1 O7 86.1(3) . 2_665
O13 Cu1 O7 93.9(3) 2_665 2_665
O3 Cu1 O7 93.3(3) . .
O3 Cu1 O7 86.7(3) 2_665 .
O13 Cu1 O7 93.9(3) . .
O13 Cu1 O7 86.1(3) 2_665 .
O7 Cu1 O7 180.0(3) 2_665 .
O3 Cu1 Mo1 136.96(19) . 2_665
O3 Cu1 Mo1 43.04(19) 2_665 2_665
O13 Cu1 Mo1 43.36(19) . 2_665
O13 Cu1 Mo1 136.64(19) 2_665 2_665
O7 Cu1 Mo1 89.67(17) 2_665 2_665
O7 Cu1 Mo1 90.33(17) . 2_665
O3 Cu1 Mo1 43.04(19) . .
O3 Cu1 Mo1 136.96(19) 2_665 .
O13 Cu1 Mo1 136.64(19) . .
O13 Cu1 Mo1 43.36(19) 2_665 .
O7 Cu1 Mo1 90.33(17) 2_665 .
O7 Cu1 Mo1 89.67(17) . .
Mo1 Cu1 Mo1 180.00(2) 2_665 .
O3 Cu1 Mo2 90.28(19) . 2_665
O3 Cu1 Mo2 89.72(19) 2_665 2_665
O13 Cu1 Mo2 43.53(19) . 2_665
O13 Cu1 Mo2 136.47(19) 2_665 2_665
O7 Cu1 Mo2 42.60(17) 2_665 2_665
O7 Cu1 Mo2 137.40(17) . 2_665
Mo1 Cu1 Mo2 60.09(2) 2_665 2_665
Mo1 Cu1 Mo2 119.91(2) . 2_665
O3 Cu1 Mo2 89.72(19) . .
O3 Cu1 Mo2 90.28(19) 2_665 .
O13 Cu1 Mo2 136.47(19) . .
O13 Cu1 Mo2 43.53(19) 2_665 .
O7 Cu1 Mo2 137.40(17) 2_665 .
O7 Cu1 Mo2 42.60(17) . .
Mo1 Cu1 Mo2 119.91(2) 2_665 .
Mo1 Cu1 Mo2 60.09(2) . .
Mo2 Cu1 Mo2 180.00(4) 2_665 .
O3 Cu1 Mo3 43.76(19) . 2_665
O3 Cu1 Mo3 136.24(19) 2_665 2_665
O13 Cu1 Mo3 89.96(19) . 2_665
O13 Cu1 Mo3 90.04(19) 2_665 2_665
O7 Cu1 Mo3 42.94(18) 2_665 2_665
O7 Cu1 Mo3 137.06(18) . 2_665
Mo1 Cu1 Mo3 119.81(2) 2_665 2_665
Mo1 Cu1 Mo3 60.19(2) . 2_665
Mo2 Cu1 Mo3 59.71(2) 2_665 2_665
Mo2 Cu1 Mo3 120.29(2) . 2_665
O3 Cu1 Mo3 136.24(19) . .
O3 Cu1 Mo3 43.76(19) 2_665 .
O13 Cu1 Mo3 90.04(19) . .
O13 Cu1 Mo3 89.96(19) 2_665 .
O7 Cu1 Mo3 137.06(18) 2_665 .
O7 Cu1 Mo3 42.94(18) . .
Mo1 Cu1 Mo3 60.19(2) 2_665 .
Mo1 Cu1 Mo3 119.81(2) . .
Mo2 Cu1 Mo3 120.29(2) 2_665 .
Mo2 Cu1 Mo3 59.71(2) . .
Mo3 Cu1 Mo3 180.00(3) 2_665 .
As1 O3 Cu1 127.5(4) . .
As1 O3 Mo1 114.8(3) . .
Cu1 O3 Mo1 100.3(3) . .
As1 O3 Mo3 115.8(3) . 2_665
Cu1 O3 Mo3 99.9(3) . 2_665
Mo1 O3 Mo3 91.9(2) . 2_665
Mo1 O4 Mo2 121.5(3) . .
Mo2 O6 Cu2 126.2(4) . .
As3 O7 Cu1 126.6(3) . .
As3 O7 Mo2 116.9(3) . .
Cu1 O7 Mo2 98.5(3) . .
As3 O7 Mo3 116.9(3) . .
Cu1 O7 Mo3 98.4(3) . .
Mo2 O7 Mo3 93.0(2) . .
Mo3 O8 Mo2 120.3(4) . .
Mo1 O11 Mo3 121.1(4) 2_665 .
As2 O12 As3 132.4(4) . .
As2 O13 Cu1 126.5(4) . .
As2 O13 Mo1 116.1(3) . 2_665
Cu1 O13 Mo1 99.0(3) . 2_665
As2 O13 Mo2 117.5(3) . 2_665
Cu1 O13 Mo2 99.0(3) . 2_665
Mo1 O13 Mo2 92.0(2) 2_665 2_665
As3 O14 As1 130.9(4) . .
As2 O15 As1 130.6(5) . .
C1 O16 Cu2 115.3(5) . .
C7 O18 Cu2 116.8(5) . .
O18 Cu2 O16 173.8(4) . .
O18 Cu2 N5 84.8(2) . .
O16 Cu2 N5 95.2(2) . .
O18 Cu2 N1 94.8(2) . .
O16 Cu2 N1 84.9(2) . .
N5 Cu2 N1 176.8 . .
O18 Cu2 O6 91.9(3) . .
O16 Cu2 O6 94.3(3) . .
N5 Cu2 O6 97.27(19) . .
N1 Cu2 O6 85.96(19) . .
C1 O17 H17A 109.5 . .
C7 O19 H19A 109.5 . .
O17 C1 O16 125.1(3) . .
O17 C1 C2 119.0 . .
O16 C1 C2 115.8(3) . .
C3 C2 N1 123.7 . .
C3 C2 C1 125.6 . .
N1 C2 C1 110.7 . .
C3 C2 H2A 90.6 . .
N1 C2 H2A 90.6 . .
C1 C2 H2A 90.6 . .
C2 C3 C4 135.0 . .
C2 C3 H3A 103.4 . .
C4 C3 H3A 103.4 . .
C2 C3 H3B 103.4 . .
C4 C3 H3B 103.4 . .
H3A C3 H3B 105.2 . .
C5 C4 C3 138.0 . .
C5 C4 H4A 102.6 . .
C3 C4 H4A 102.6 . .
C5 C4 H4B 102.6 . .
C3 C4 H4B 102.6 . .
H4A C4 H4B 105.0 . .
C4 C5 N2 118.0 . .
C4 C5 H5C 107.8 . .
N2 C5 H5C 107.8 . .
C4 C5 H5D 107.8 . .
N2 C5 H5D 107.8 . .
H5C C5 H5D 107.1 . .
N3 C6 N2 123.4 . .
N3 C6 N4 117.5 . .
N2 C6 N4 119.0 . .
O19 C7 O18 124.4(3) . .
O19 C7 C8 117.7 . .
O18 C7 C8 117.9(3) . .
O19 C7 H7A 90.2 . .
O18 C7 H7A 90.2 . .
C8 C7 H7A 90.2 . .
C9 C8 C7 128.7 . .
C9 C8 N5 121.5 . .
C7 C8 N5 109.6 . .
C9 C8 H8C 91.6 . .
C7 C8 H8C 91.6 . .
N5 C8 H8C 91.6 . .
C8 C9 C10 131.8 . .
C8 C9 H9A 104.3 . .
C10 C9 H9A 104.3 . .
C8 C9 H9B 104.3 . .
C10 C9 H9B 104.3 . .
H9A C9 H9B 105.6 . .
C9 C10 C11 116.4 . .
C9 C10 H10A 108.2 . .
C11 C10 H10A 108.2 . .
C9 C10 H10B 108.2 . .
C11 C10 H10B 108.2 . .
H10A C10 H10B 107.3 . .
N6 C11 C10 113.3 . .
N6 C11 H11A 108.9 . .
C10 C11 H11A 108.9 . .
N6 C11 H11B 108.9 . .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N8 C12 N7 119.5 . .
N8 C12 N6 117.9 . .
N7 C12 N6 122.6 . .
C2 N1 Cu2 106.5 . .
C2 N1 H1B 110.4 . .
Cu2 N1 H1B 110.4 . .
C2 N1 H1C 110.4 . .
Cu2 N1 H1C 110.4 . .
H1B N1 H1C 108.6 . .
C6 N2 C5 123.1 . .
C6 N2 H2B 118.4 . .
C5 N2 H2B 118.4 . .
C6 N3 H3C 120.0 . .
C6 N3 H3D 120.0 . .
H3C N3 H3D 120.0 . .
C6 N4 H4C 109.5 . .
C8 N5 Cu2 109.9 . .
C8 N5 H5A 109.7 . .
Cu2 N5 H5A 109.7 . .
C8 N5 H5B 109.7 . .
Cu2 N5 H5B 109.7 . .
H5A N5 H5B 108.2 . .
C12 N6 C11 124.6 . .
C12 N6 H6A 117.7 . .
C11 N6 H6A 117.7 . .
C12 N7 H7B 109.5 . .
C12 N8 H8A 120.0 . .
C12 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo2 O5 1.692(8) .
Mo2 O6 1.707(7) .
Mo2 O4 1.917(7) .
Mo2 O8 1.925(7) .
Mo2 O7 2.280(6) .
Mo2 O13 2.323(7) 2_665
Mo2 Mo3 3.3268(12) .
Mo2 Cu1 3.3323(9) .
Mo2 Mo1 3.3333(12) .
Mo3 O10 1.688(8) .
Mo3 O9 1.721(8) .
Mo3 O8 1.910(7) .
Mo3 O11 1.925(7) .
Mo3 O7 2.307(7) .
Mo3 O3 2.352(7) 2_665
Mo3 Mo1 3.3475(12) 2_665
Mo3 Cu1 3.3505(9) .
Mo1 O2 1.710(8) .
Mo1 O1 1.718(8) .
Mo1 O4 1.902(7) .
Mo1 O11 1.919(7) 2_665
Mo1 O3 2.306(7) .
Mo1 O13 2.311(7) 2_665
Mo1 Cu1 3.3247(9) .
Mo1 Mo3 3.3475(12) 2_665
As1 O15 1.772(8) .
As1 O14 1.778(8) .
As1 O3 1.793(7) .
As2 O12 1.764(8) .
As2 O15 1.770(9) .
As2 O13 1.796(7) .
As3 O14 1.777(8) .
As3 O12 1.788(7) .
As3 O7 1.790(7) .
Cu1 O3 2.017(7) .
Cu1 O3 2.017(7) 2_665
Cu1 O13 2.055(7) .
Cu1 O13 2.055(7) 2_665
Cu1 O7 2.117(7) 2_665
Cu1 O7 2.117(7) .
Cu1 Mo1 3.3247(9) 2_665
Cu1 Mo2 3.3323(9) 2_665
Cu1 Mo3 3.3505(9) 2_665
O1W O1W' 1.07(3) .
O2W O2W' 0.79(3) .
O3 Mo3 2.352(7) 2_665
O6 Cu2 2.419(7) .
O11 Mo1 1.919(7) 2_665
O13 Mo1 2.311(7) 2_665
O13 Mo2 2.323(7) 2_665
O16 C1 1.276(8) .
O16 Cu2 1.926(7) .
O18 C7 1.285(8) .
O18 Cu2 1.911(8) .
Cu2 N5 1.9819 .
Cu2 N1 1.9968 .
O17 C1 1.2396 .
O17 H17A 0.8200 .
O19 C7 1.2249 .
O19 H19A 0.8200 .
C1 C2 1.4945 .
C2 C3 1.3219 .
C2 N1 1.4746 .
C2 H2A 0.9800 .
C3 C4 1.4015 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.3239 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N2 1.4573 .
C5 H5C 0.9700 .
C5 H5D 0.9700 .
C6 N3 1.3088 .
C6 N2 1.3245 .
C6 N4 1.3340 .
C7 C8 1.4943 .
C7 H7A 0.9800 .
C8 C9 1.2730 .
C8 N5 1.5125 .
C8 H8C 0.9800 .
C9 C10 1.4243 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.5246 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N6 1.5173 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N8 1.3211 .
C12 N7 1.3249 .
C12 N6 1.3424 .
N1 H1B 0.9000 .
N1 H1C 0.9000 .
N2 H2B 0.8600 .
N3 H3C 0.8600 .
N3 H3D 0.8600 .
N4 H4C 0.7500 .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
N6 H6A 0.8600 .
N7 H7B 0.7500 .
N8 H8A 0.8600 .
N8 H8B 0.8600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B N8 0.90 2.52 3.379(4) 160.9 2_576
N2 H2B O19 0.86 2.01 2.8682(12) 175.0 1_655
N3 H3C O5 0.86 2.16 2.955(8) 152.8 2_666
N3 H3D O11 0.86 2.32 3.128(8) 156.9 1_656
N3 H3D O12 0.86 2.46 3.069(9) 128.2 1_656
N4 H4C O18 0.75 2.12 2.844(8) 162.3 1_655
N5 H5A O1W' 0.90 2.55 3.15(2) 124.6 1_565
N5 H5A O17 0.90 2.65 3.114(4) 113.2 2_676
N5 H5B O8 0.90 2.23 3.060(7) 153.4 .
N6 H6A O17 0.86 1.99 2.8438(12) 172.6 1_455
N7 H7B O2W' 0.75 2.27 2.94(2) 149.0 1_465
N7 H7B O2W 0.75 2.51 3.19(3) 151.3 1_465
N8 H8A O1W' 0.86 2.13 2.86(2) 143.1 1_465
N8 H8A O1 0.86 2.50 3.096(9) 127.4 1_465
N8 H8B O16 0.86 2.13 2.976(8) 165.8 1_455
