#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:15:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179887 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/83/7018390.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_7018390
loop_
_publ_author_name
'Fu, Hai'
'Lu, Ying'
'Wang, Zhenli'
'Liang, Chang'
'Zhang, Zhi-Ming'
'Wang, Enbo'
_publ_section_title
;
 Three hybrid networks based on octamolybdate: Ionothermal synthesis,
 structure and photocatalytic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4084
_journal_page_last               4090
_journal_paper_doi               10.1039/c2dt11912a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C48 H64 Cu5 Mo7 N24 O32'
_chemical_formula_weight         2478.51
_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                112.97(3)
_cell_angle_beta                 98.94(3)
_cell_angle_gamma                101.66(3)
_cell_formula_units_Z            1
_cell_length_a                   10.357(2)
_cell_length_b                   12.884(3)
_cell_length_c                   15.307(3)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      0.433
_cell_volume                     1778.5(9)
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13877
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.5450
_exptl_absorpt_correction_T_min  0.4420
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1215
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.319
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0771
_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)+(0.0556P)²+37.5634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                5050
_reflns_number_total             6159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11912a.txt
_cod_data_source_block           2
_cod_original_cell_volume        1778.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018390
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.08943(10) 0.93187(8) 0.41585(7) 0.0273(3) Uani 1 1 d . . .
Mo2 Mo 0.26257(11) 1.16635(10) 0.60789(9) 0.0417(3) Uani 1 1 d . . .
Mo3 Mo -0.01297(13) 0.80516(9) 0.54540(8) 0.0420(3) Uani 1 1 d . . .
Mo4 Mo 0.16250(15) 1.04209(10) 0.74387(9) 0.0436(4) Uani 0.50 1 d PDU . 1
Cu3 Cu 0.16250(15) 1.04209(10) 0.74387(9) 0.0436(4) Uani 0.50 1 d PDU . 2
O1 O 0.0211(12) 0.8926(8) 0.6815(7) 0.061(3) Uani 1 1 d . . .
O2 O 0.1611(15) 1.0955(11) 0.8665(6) 0.089(4) Uani 1 1 d DU . .
O3 O -0.0486(8) 0.8011(6) 0.4125(5) 0.0332(18) Uani 1 1 d . . .
O4 O 0.3315(11) 1.3101(9) 0.6325(9) 0.072(3) Uani 1 1 d . . .
O5 O 0.1751(9) 1.0990(7) 0.4654(6) 0.040(2) Uani 1 1 d . . .
O6 O 0.2287(11) 0.8817(10) 0.4154(8) 0.063(3) Uani 1 1 d . . .
O7 O 0.2397(10) 1.1812(7) 0.7312(6) 0.050(2) Uani 1 1 d . . .
O8 O 0.0979(8) 0.9923(6) 0.5673(5) 0.0295(17) Uani 1 1 d . . .
O9 O 0.0261(11) 0.9036(8) 0.2946(7) 0.052(2) Uani 1 1 d . . .
O10 O 0.1288(12) 0.7588(8) 0.5347(8) 0.069(4) Uani 1 1 d . . .
O11 O -0.1346(13) 0.6826(8) 0.5251(8) 0.075(4) Uani 1 1 d . . .
O12 O 0.3941(11) 1.1063(10) 0.5980(9) 0.072(3) Uani 1 1 d . . .
O13 O 0.3019(9) 0.9866(9) 0.7361(8) 0.069(3) Uani 1 1 d DU . .
Cu1 Cu 0.15366(16) 0.55815(15) -0.50667(11) 0.0419(4) Uani 1 1 d . . .
N1 N 0.2574(9) 0.6175(8) -0.3759(7) 0.030(2) Uani 1 1 d . . .
N2 N 0.3870(10) 0.7391(8) -0.2320(7) 0.029(2) Uani 1 1 d . . .
N3 N 0.3989(10) 0.6312(8) -0.2437(7) 0.034(2) Uani 1 1 d . . .
N7 N 0.0596(10) 0.4899(9) -0.6400(7) 0.036(2) Uani 1 1 d . . .
N8 N -0.0594(11) 0.4550(11) -0.7821(8) 0.044(3) Uani 1 1 d . . .
N9 N -0.0253(16) 0.3567(10) -0.7964(8) 0.064(4) Uani 1 1 d . . .
C1 C 0.3039(12) 0.7297(10) -0.3102(8) 0.031(2) Uani 1 1 d . . .
H1 H 0.2805 0.7933 -0.3187 0.037 Uiso 1 1 calc R . .
C2 C 0.3179(11) 0.5623(10) -0.3307(8) 0.032(3) Uani 1 1 d . . .
H2 H 0.3027 0.4794 -0.3600 0.039 Uiso 1 1 calc R . .
C3 C 0.4652(12) 0.8457(10) -0.1432(8) 0.035(3) Uani 1 1 d . . .
H3A H 0.4597 0.9157 -0.1541 0.042 Uiso 1 1 calc R . .
H3B H 0.5623 0.8471 -0.1299 0.042 Uiso 1 1 calc R . .
C4 C 0.4137(12) 0.8523(9) -0.0556(8) 0.031(3) Uani 1 1 d . . .
C5 C 0.3002(12) 0.8893(11) -0.0402(9) 0.040(3) Uani 1 1 d . . .
H5 H 0.2496 0.9076 -0.0868 0.048 Uiso 1 1 calc R . .
C6 C 0.4853(13) 0.8250(10) 0.0135(9) 0.038(3) Uani 1 1 d . . .
H6 H 0.5638 0.7997 0.0028 0.045 Uiso 1 1 calc R . .
C7 C 0.4448(14) 0.8339(11) 0.0960(9) 0.044(3) Uani 1 1 d . . .
H7 H 0.4937 0.8135 0.1417 0.053 Uiso 1 1 calc R . .
C8 C 0.2603(13) 0.8997(12) 0.0465(12) 0.051(4) Uani 1 1 d . . .
H8 H 0.1824 0.9256 0.0586 0.062 Uiso 1 1 calc R . .
C9 C 0.3330(14) 0.8726(11) 0.1128(9) 0.043(3) Uani 1 1 d . . .
C10 C 0.2925(19) 0.8907(13) 0.2078(12) 0.063(4) Uani 1 1 d . . .
H10A H 0.1933 0.8534 0.1927 0.076 Uiso 0.50 1 calc PR A 1
H10B H 0.3414 0.8521 0.2410 0.076 Uiso 0.50 1 calc PR A 1
H10C H 0.1919 0.8710 0.1949 0.076 Uiso 0.50 1 calc PR A 2
H10D H 0.3231 0.8372 0.2329 0.076 Uiso 0.50 1 calc PR A 2
C13 C -0.0106(13) 0.5342(12) -0.6887(8) 0.037(3) Uani 1 1 d . . .
H13 H -0.0240 0.6100 -0.6616 0.044 Uiso 1 1 calc R . .
C14 C 0.0468(17) 0.3806(12) -0.7088(10) 0.051(4) Uani 1 1 d U . .
H14 H 0.0862 0.3265 -0.6950 0.061 Uiso 1 1 calc R . .
C15 C -0.1476(13) 0.4648(16) -0.8624(11) 0.056(4) Uani 1 1 d . . .
H15A H -0.1852 0.5318 -0.8343 0.067 Uiso 1 1 calc R . .
H15B H -0.2251 0.3921 -0.8983 0.067 Uiso 1 1 calc R . .
C16 C -0.0697(13) 0.4830(13) -0.9331(10) 0.044(3) Uani 1 1 d . . .
C17 C -0.0416(14) 0.3894(13) -1.0035(10) 0.048(4) Uani 1 1 d . . .
H17 H -0.0696 0.3131 -1.0061 0.058 Uiso 1 1 calc R . .
C18 C 0.0265(14) 0.4059(12) -1.0698(9) 0.047(3) Uani 1 1 d . . .
H18 H 0.0441 0.3407 -1.1179 0.056 Uiso 1 1 calc R . .
C21 C 0.6688(19) 1.5863(14) 0.8959(12) 0.072(5) Uani 1 1 d . . .
H21A H 0.6348 1.6489 0.8869 0.087 Uiso 0.50 1 calc PR B 1
H21B H 0.7621 1.6249 0.9402 0.087 Uiso 0.50 1 calc PR B 1
H21C H 0.6268 1.6366 0.8727 0.087 Uiso 0.50 1 calc PR B 2
H21D H 0.7602 1.6347 0.9406 0.087 Uiso 0.50 1 calc PR B 2
C22 C 0.5815(15) 1.5398(12) 0.9492(10) 0.051(4) Uani 1 1 d . . .
C23 C 0.4672(16) 1.4458(13) 0.8990(11) 0.057(4) Uani 1 1 d . . .
H23 H 0.4429 1.4090 0.8292 0.069 Uiso 1 1 calc R C .
C24 C 0.3872(16) 1.4042(13) 0.9484(11) 0.057(4) Uani 1 1 d . . .
H24 H 0.3101 1.3369 0.9127 0.068 Uiso 1 1 calc R . .
Cu2 Cu 0.5260(6) 1.3321(5) 0.5080(4) 0.0784(15) Uani 0.50 1 d PDU C 1
N5 N 0.424(2) 1.1908(13) 0.3867(12) 0.047(5) Uani 0.50 1 d PGDU C 1
C11 C 0.427(2) 1.0809(18) 0.3539(15) 0.052(6) Uani 0.50 1 d PGU C 1
H11 H 0.4907 1.0523 0.3825 0.063 Uiso 0.50 1 calc PR C 1
N4 N 0.326(3) 1.0175(18) 0.274(2) 0.048(7) Uani 0.50 1 d PGU C 1
N6 N 0.260(2) 1.088(2) 0.2582(18) 0.067(7) Uani 0.50 1 d PGU C 1
C12 C 0.321(2) 1.1953(15) 0.3276(17) 0.056(6) Uani 0.50 1 d PGU C 1
H12 H 0.2948 1.2639 0.3339 0.067 Uiso 0.50 1 calc PR C 1
N10 N 0.6335(19) 1.3922(17) 0.6461(9) 0.049(5) Uani 0.50 1 d PGDU C 1
C19 C 0.629(2) 1.4943(17) 0.7103(13) 0.044(6) Uani 0.50 1 d PGU C 1
H19 H 0.5931 1.5496 0.6953 0.053 Uiso 0.50 1 calc PR C 1
N11 N 0.682(3) 1.5063(18) 0.7988(14) 0.041(6) Uani 0.50 1 d PGU C 1
N12 N 0.719(3) 1.412(2) 0.7894(16) 0.067(7) Uani 0.50 1 d PGU C 1
C20 C 0.689(3) 1.3411(17) 0.6950(13) 0.066(7) Uani 0.50 1 d PGU C 1
H20 H 0.7057 1.2665 0.6670 0.079 Uiso 0.50 1 calc PR C 1
O1W O 0.5000 1.5000 0.5000 0.044(3) Uani 1 2 d SU . 1
O2W O 0.6171(19) 1.2275(16) 0.5322(13) 0.032(4) Uani 0.50 1 d PU C 1
O3W O 0.2345(9) 1.3367(7) 0.3562(7) 0.040(2) Uani 1 1 d U D 1
Cu2A Cu 0.5781(6) 1.2825(7) 0.5352(4) 0.0831(18) Uani 0.50 1 d PDU C 2
N5A N 0.471(2) 1.1602(16) 0.4058(10) 0.053(5) Uani 0.50 1 d PGDU C 2
C11A C 0.449(2) 1.049(2) 0.3590(17) 0.062(7) Uani 0.50 1 d PGU C 2
H11A H 0.4971 1.0026 0.3785 0.075 Uiso 0.50 1 calc PR C 2
N4A N 0.353(3) 1.0112(18) 0.2812(19) 0.045(6) Uani 0.50 1 d PGU C 2
N6A N 0.314(2) 1.0990(19) 0.2800(16) 0.049(5) Uani 0.50 1 d PGU C 2
C12A C 0.387(2) 1.1911(14) 0.3570(16) 0.050(6) Uani 0.50 1 d PGU . 2
H12A H 0.3805 1.2688 0.3748 0.060 Uiso 0.50 1 calc PR C 2
N10A N 0.668(2) 1.3710(16) 0.6766(8) 0.049(5) Uani 0.50 1 d PGDU C 2
C19A C 0.629(2) 1.4618(19) 0.7259(13) 0.048(6) Uani 0.50 1 d PGU C 2
H19A H 0.5735 1.4975 0.6986 0.058 Uiso 0.50 1 calc PR C 2
N11A N 0.681(3) 1.4952(18) 0.8190(14) 0.039(6) Uani 0.50 1 d PGU C 2
N12A N 0.751(2) 1.4250(18) 0.8274(13) 0.052(6) Uani 0.50 1 d PGU C 2
C20A C 0.743(2) 1.3483(15) 0.7394(12) 0.044(5) Uani 0.50 1 d PGU C 2
H20A H 0.7853 1.2865 0.7237 0.053 Uiso 0.50 1 calc PR C 2
O4W O 0.4358(13) 1.4859(11) 0.4693(10) 0.013(3) Uiso 0.50 1 d PU . 2
O5W O 0.6079(16) 1.6558(14) 0.5627(12) 0.035(3) Uiso 0.50 1 d PU . 2
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'
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'
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
O6 Mo1 O9 104.4(5) . .
O6 Mo1 O5 100.5(5) . .
O9 Mo1 O5 97.2(4) . .
O6 Mo1 O3 101.8(5) . .
O9 Mo1 O3 95.5(4) . .
O5 Mo1 O3 150.6(4) . .
O6 Mo1 O8 98.7(4) . .
O9 Mo1 O8 156.9(4) . .
O5 Mo1 O8 78.4(3) . .
O3 Mo1 O8 79.5(3) . .
O6 Mo1 O8 174.6(4) . 2_576
O9 Mo1 O8 81.0(4) . 2_576
O5 Mo1 O8 78.1(3) . 2_576
O3 Mo1 O8 77.8(3) . 2_576
O8 Mo1 O8 75.9(3) . 2_576
O6 Mo1 Mo3 91.1(4) . .
O9 Mo1 Mo3 131.8(3) . .
O5 Mo1 Mo3 124.8(3) . .
O3 Mo1 Mo3 36.3(2) . .
O8 Mo1 Mo3 46.5(2) . .
O8 Mo1 Mo3 85.47(19) 2_576 .
O6 Mo1 Mo2 89.4(4) . .
O9 Mo1 Mo2 132.9(3) . .
O5 Mo1 Mo2 35.7(2) . .
O3 Mo1 Mo2 125.9(2) . .
O8 Mo1 Mo2 46.4(2) . .
O8 Mo1 Mo2 86.55(18) 2_576 .
Mo3 Mo1 Mo2 91.67(4) . .
O12 Mo2 O4 105.1(6) . .
O12 Mo2 O7 102.1(5) . .
O4 Mo2 O7 101.3(5) . .
O12 Mo2 O5 96.9(5) . .
O4 Mo2 O5 100.4(5) . .
O7 Mo2 O5 146.1(4) . .
O12 Mo2 O8 95.4(4) . .
O4 Mo2 O8 159.1(5) . .
O7 Mo2 O8 77.6(3) . .
O5 Mo2 O8 72.8(3) . .
O12 Mo2 O3 164.5(4) . 2_576
O4 Mo2 O3 87.5(5) . 2_576
O7 Mo2 O3 83.8(4) . 2_576
O5 Mo2 O3 71.5(3) . 2_576
O8 Mo2 O3 71.6(3) . 2_576
O12 Mo2 Mo1 85.7(4) . .
O4 Mo2 Mo1 135.2(4) . .
O7 Mo2 Mo1 119.0(3) . .
O5 Mo2 Mo1 34.8(2) . .
O8 Mo2 Mo1 41.45(19) . .
O3 Mo2 Mo1 78.89(19) 2_576 .
O11 Mo3 O10 103.5(6) . .
O11 Mo3 O1 101.3(5) . .
O10 Mo3 O1 102.6(5) . .
O11 Mo3 O3 100.8(4) . .
O10 Mo3 O3 93.9(5) . .
O1 Mo3 O3 148.3(4) . .
O11 Mo3 O5 91.0(5) . 2_576
O10 Mo3 O5 161.6(5) . 2_576
O1 Mo3 O5 85.1(4) . 2_576
O3 Mo3 O5 72.1(3) . 2_576
O11 Mo3 O8 163.1(5) . .
O10 Mo3 O8 92.9(4) . .
O1 Mo3 O8 78.2(3) . .
O3 Mo3 O8 74.1(3) . .
O5 Mo3 O8 72.1(3) 2_576 .
O11 Mo3 Mo1 136.2(3) . .
O10 Mo3 Mo1 82.9(4) . .
O1 Mo3 Mo1 119.7(3) . .
O3 Mo3 Mo1 35.5(2) . .
O5 Mo3 Mo1 78.8(2) 2_576 .
O8 Mo3 Mo1 41.51(19) . .
O2 Mo4 O13 105.5(6) . .
O2 Mo4 O7 103.0(5) . .
O13 Mo4 O7 97.4(5) . .
O2 Mo4 O1 103.9(6) . .
O13 Mo4 O1 97.6(5) . .
O7 Mo4 O1 144.3(4) . .
O2 Mo4 O9 91.5(5) . 2_576
O13 Mo4 O9 162.9(4) . 2_576
O7 Mo4 O9 78.3(4) . 2_576
O1 Mo4 O9 78.0(4) . 2_576
O2 Mo4 O8 160.6(5) . .
O13 Mo4 O8 93.8(4) . .
O7 Mo4 O8 73.4(3) . .
O1 Mo4 O8 73.5(3) . .
O9 Mo4 O8 69.1(3) 2_576 .
Mo3 O1 Mo4 117.7(5) . .
Mo1 O3 Mo3 108.2(4) . .
Mo1 O3 Mo2 110.0(3) . 2_576
Mo3 O3 Mo2 103.0(4) . 2_576
Mo1 O5 Mo2 109.5(4) . .
Mo1 O5 Mo3 110.4(4) . 2_576
Mo2 O5 Mo3 104.6(4) . 2_576
Mo2 O7 Mo4 118.4(4) . .
Mo1 O8 Mo2 92.2(3) . .
Mo1 O8 Mo3 92.0(3) . .
Mo2 O8 Mo3 163.4(4) . .
Mo1 O8 Mo1 104.1(3) . 2_576
Mo2 O8 Mo1 98.0(3) . 2_576
Mo3 O8 Mo1 96.5(3) . 2_576
Mo1 O8 Mo4 164.4(4) . .
Mo2 O8 Mo4 85.6(2) . .
Mo3 O8 Mo4 86.0(3) . .
Mo1 O8 Mo4 91.6(3) 2_576 .
Mo1 O9 Cu3 118.3(5) . 2_576
Mo1 O9 Mo4 118.3(5) . 2_576
Cu3 O9 Mo4 0.00(4) 2_576 2_576
N7 Cu1 N1 175.0(4) . .
C1 N1 C2 103.1(9) . .
C1 N1 Cu1 126.8(8) . .
C2 N1 Cu1 129.5(8) . .
C1 N2 N3 110.4(9) . .
C1 N2 C3 128.6(10) . .
N3 N2 C3 121.0(9) . .
C2 N3 N2 102.2(9) . .
C13 N7 C14 103.7(11) . .
C13 N7 Cu1 129.2(9) . .
C14 N7 Cu1 127.1(9) . .
N9 N8 C13 111.2(10) . .
N9 N8 C15 121.2(12) . .
C13 N8 C15 127.5(13) . .
C14 N9 N8 102.9(11) . .
N2 C1 N1 109.6(10) . .
N2 C1 H1 125.2 . .
N1 C1 H1 125.2 . .
N3 C2 N1 114.7(10) . .
N3 C2 H2 122.6 . .
N1 C2 H2 122.6 . .
N2 C3 C4 112.0(9) . .
N2 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
N2 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C5 C4 C6 119.5(11) . .
C5 C4 C3 121.1(11) . .
C6 C4 C3 119.4(11) . .
C4 C5 C8 118.6(12) . .
C4 C5 H5 120.7 . .
C8 C5 H5 120.7 . .
C7 C6 C4 121.3(12) . .
C7 C6 H6 119.3 . .
C4 C6 H6 119.3 . .
C6 C7 C9 119.6(13) . .
C6 C7 H7 120.2 . .
C9 C7 H7 120.2 . .
C9 C8 C5 120.4(13) . .
C9 C8 H8 119.8 . .
C5 C8 H8 119.8 . .
C8 C9 C7 120.6(13) . .
C8 C9 C10 119.3(14) . .
C7 C9 C10 120.0(14) . .
N4A C10 N4 12.5(15) . .
N4A C10 C9 110.9(17) . .
N4 C10 C9 111.2(17) . .
N4A C10 H10A 119.8 . .
N4 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
N4A C10 H10B 98.4 . .
N4 C10 H10B 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
N4A C10 H10C 109.5 . .
N4 C10 H10C 98.2 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 12.7 . .
H10B C10 H10C 118.7 . .
N4A C10 H10D 109.5 . .
N4 C10 H10D 119.6 . .
C9 C10 H10D 109.5 . .
H10A C10 H10D 96.6 . .
H10B C10 H10D 12.6 . .
H10C C10 H10D 108.0 . .
N7 C13 N8 108.6(12) . .
N7 C13 H13 125.7 . .
N8 C13 H13 125.7 . .
N9 C14 N7 113.6(13) . .
N9 C14 H14 123.2 . .
N7 C14 H14 123.2 . .
N8 C15 C16 111.5(11) . .
N8 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
N8 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
C17 C16 C18 118.6(12) . 2_563
C17 C16 C15 120.9(13) . .
C18 C16 C15 120.5(15) 2_563 .
C18 C17 C16 120.7(12) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C16 120.7(14) . 2_563
C17 C18 H18 119.6 . .
C16 C18 H18 119.6 2_563 .
N11A C21 N11 14.7(14) . .
N11A C21 C22 108.8(17) . .
N11 C21 C22 120.6(16) . .
N11A C21 H21A 121.1 . .
N11 C21 H21A 107.2 . .
C22 C21 H21A 107.2 . .
N11A C21 H21B 105.0 . .
N11 C21 H21B 107.2 . .
C22 C21 H21B 107.2 . .
H21A C21 H21B 106.8 . .
N11A C21 H21C 109.9 . .
N11 C21 H21C 96.5 . .
C22 C21 H21C 109.9 . .
H21A C21 H21C 11.8 . .
H21B C21 H21C 115.7 . .
N11A C21 H21D 109.9 . .
N11 C21 H21D 110.4 . .
C22 C21 H21D 109.9 . .
H21A C21 H21D 99.3 . .
H21B C21 H21D 7.5 . .
H21C C21 H21D 108.3 . .
C23 C22 C24 118.9(16) . 2_687
C23 C22 C21 121.1(14) . .
C24 C22 C21 119.9(14) 2_687 .
C22 C23 C24 120.7(15) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C22 120.3(14) . 2_687
C23 C24 H24 119.9 . .
C22 C24 H24 119.9 2_687 .
O2W Cu2 N5 83.2(9) . .
O2W Cu2 N10 65.5(8) . .
N5 Cu2 N10 145.2(10) . .
O2W Cu2 O1W 158.4(6) . .
N5 Cu2 O1W 112.0(8) . .
N10 Cu2 O1W 102.3(6) . .
C11 N5 C12 108.0 . .
C11 N5 Cu2 132.1(14) . .
C12 N5 Cu2 119.4(14) . .
N5 C11 N4 108.0 . .
N5 C11 H11 126.0 . .
N4 C11 H11 126.0 . .
C11 N4 N6 108.0 . .
C11 N4 C10 128.1(17) . .
N6 N4 C10 123.7(17) . .
C12 N6 N4 108.0 . .
N6 C12 N5 108.0 . .
N6 C12 H12 126.0 . .
N5 C12 H12 126.0 . .
C20 N10 C19 108.0 . .
C20 N10 Cu2 132.7(12) . .
C19 N10 Cu2 117.7(12) . .
N11 C19 N10 108.0 . .
N11 C19 H19 126.0 . .
N10 C19 H19 126.0 . .
N12 N11 C19 108.0 . .
N12 N11 C21 119.6(16) . .
C19 N11 C21 130.0(16) . .
C20 N12 N11 108.0 . .
N10 C20 N12 108.0 . .
N10 C20 H20 126.0 . .
N12 C20 H20 126.0 . .
Cu2 O1W Cu2 180 . 2_686
N5A Cu2A N10A 164.1(11) . .
C11A N5A C12A 108.0 . .
C11A N5A Cu2A 135.8(15) . .
C12A N5A Cu2A 115.6(15) . .
N5A C11A N4A 108.0 . .
N5A C11A H11A 126.0 . .
N4A C11A H11A 126.0 . .
N6A N4A C11A 108.0 . .
N6A N4A C10 124.8(18) . .
C11A N4A C10 127.2(18) . .
N4A N6A C12A 108.0 . .
N5A C12A N6A 108.0 . .
N5A C12A O5W 107.6(15) . 2_686
N6A C12A O5W 142.4(15) . 2_686
N5A C12A H12A 126.0 . .
N6A C12A H12A 126.0 . .
O5W C12A H12A 21.2 2_686 .
C19A N10A C20A 108.0 . .
C19A N10A Cu2A 117.1(13) . .
C20A N10A Cu2A 133.6(12) . .
N10A C19A N11A 108.0 . .
N10A C19A H19A 126.0 . .
N11A C19A H19A 126.0 . .
C19A N11A N12A 108.0 . .
C19A N11A C21 128.3(16) . .
N12A N11A C21 123.7(17) . .
C20A N12A N11A 108.0 . .
N10A C20A N12A 108.0 . .
N10A C20A H20A 126.0 . .
N12A C20A H20A 126.0 . .
O4W O4W O5W 97.5(13) 2_686 2_686
O4W O5W C12A 152(6) 2_686 2_686
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O6 1.695(9) .
Mo1 O9 1.734(9) .
Mo1 O5 1.934(8) .
Mo1 O3 1.954(8) .
Mo1 O8 2.118(8) .
Mo1 O8 2.348(8) 2_576
Mo1 Mo3 3.1942(17) .
Mo1 Mo2 3.197(2) .
Mo2 O12 1.696(11) .
Mo2 O4 1.708(10) .
Mo2 O7 1.879(10) .
Mo2 O5 1.980(8) .
Mo2 O8 2.315(7) .
Mo2 O3 2.334(8) 2_576
Mo3 O11 1.694(10) .
Mo3 O10 1.701(12) .
Mo3 O1 1.874(9) .
Mo3 O3 1.989(8) .
Mo3 O5 2.299(9) 2_576
Mo3 O8 2.318(7) .
Mo4 O2 1.732(7) .
Mo4 O13 1.736(7) .
Mo4 O7 1.905(10) .
Mo4 O1 1.938(10) .
Mo4 O9 2.273(11) 2_576
Mo4 O8 2.465(8) .
O3 Mo2 2.334(8) 2_576
O5 Mo3 2.299(9) 2_576
O8 Mo1 2.348(8) 2_576
O9 Cu3 2.273(11) 2_576
O9 Mo4 2.273(11) 2_576
Cu1 N7 1.877(10) .
Cu1 N1 1.885(9) .
N1 C1 1.329(15) .
N1 C2 1.345(14) .
N2 C1 1.308(14) .
N2 N3 1.364(13) .
N2 C3 1.464(14) .
N3 C2 1.301(15) .
N7 C13 1.320(15) .
N7 C14 1.353(17) .
N8 N9 1.329(17) .
N8 C13 1.329(16) .
N8 C15 1.477(15) .
N9 C14 1.313(18) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.497(16) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.375(17) .
C4 C6 1.394(17) .
C5 C8 1.416(19) .
C5 H5 0.9500 .
C6 C7 1.362(18) .
C6 H6 0.9500 .
C7 C9 1.37(2) .
C7 H7 0.9500 .
C8 C9 1.37(2) .
C8 H8 0.9500 .
C9 C10 1.520(19) .
C10 N4A 1.45(2) .
C10 N4 1.48(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 H10C 0.9900 .
C10 H10D 0.9900 .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.507(18) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.39(2) .
C16 C18 1.392(18) 2_563
C17 C18 1.379(19) .
C17 H17 0.9500 .
C18 C16 1.392(18) 2_563
C18 H18 0.9500 .
C21 N11A 1.34(2) .
C21 N11 1.49(3) .
C21 C22 1.49(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 H21C 0.9900 .
C21 H21D 0.9900 .
C22 C23 1.37(2) .
C22 C24 1.40(2) 2_687
C23 C24 1.37(2) .
C23 H23 0.9500 .
C24 C22 1.40(2) 2_687
C24 H24 0.9500 .
Cu2 O2W 1.908(19) .
Cu2 N5 1.963(10) .
Cu2 N10 1.988(10) .
Cu2 O1W 2.280(7) .
N5 C11 1.313(13) .
N5 C12 1.313(13) .
C11 N4 1.313(13) .
C11 H11 0.9500 .
N4 N6 1.313(13) .
N6 C12 1.313(13) .
C12 H12 0.9500 .
N10 C20 1.316(13) .
N10 C19 1.316(13) .
C19 N11 1.316(13) .
C19 H19 0.9500 .
N11 N12 1.316(13) .
N12 C20 1.316(13) .
C20 H20 0.9500 .
O1W Cu2 2.280(7) 2_686
Cu2A N5A 1.953(10) .
Cu2A N10A 1.968(10) .
N5A C11A 1.279(12) .
N5A C12A 1.279(12) .
C11A N4A 1.279(12) .
C11A H11A 0.9500 .
N4A N6A 1.279(12) .
N6A C12A 1.279(12) .
C12A O5W 1.86(2) 2_686
C12A H12A 0.9500 .
N10A C19A 1.302(12) .
N10A C20A 1.302(12) .
C19A N11A 1.302(12) .
C19A H19A 0.9500 .
N11A N12A 1.302(12) .
N12A C20A 1.302(12) .
C20A H20A 0.9500 .
O4W O4W 1.39(3) 2_686
O4W O5W 1.64(2) 2_686
O5W O4W 1.64(2) 2_686
O5W C12A 1.86(9) 2_686
