#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:53:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180101 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/47/7054711.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_7054711
loop_
_publ_author_name
'Li, Shaobin'
'Zhang, Li'
'Ma, Huiyuan'
'Pang, Haijun'
'Zhao, Chunyan'
_publ_section_title
;
 Tuning the topology structures of polymolybdate-based hybrids from
 interpenetrated framework to interdigitated architecture via changing
 polymolybdate clusters
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3528
_journal_paper_doi               10.1039/C5NJ00238A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C18 H17 Cu Mo4 N6 O14'
_chemical_formula_weight         988.67
_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
;
2014-07-18 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.396(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6473(19)
_cell_length_b                   19.752(4)
_cell_length_c                   13.4070(16)
_cell_measurement_reflns_used    1919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.33
_cell_volume                     2587.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15125
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896.0
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0553
_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)+(0.0462P)²+6.4272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                3023
_reflns_number_total             4599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00238a2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 7054711--7054713.cif.
;
_cod_original_cell_volume        2587.8(8)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7054711
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 0.36602(9) 0.95239(4) 0.40301(6) 0.0124(2) Uani 1 1 d .
Mo2 Mo 0.82131(9) 0.90885(4) 0.58212(7) 0.0171(2) Uani 1 1 d .
Mo3 Mo 0.63580(9) 0.98233(4) 0.35193(7) 0.0162(2) Uani 1 1 d .
Mo4 Mo 0.55108(9) 0.88186(4) 0.62985(7) 0.0164(2) Uani 1 1 d .
Cu1 Cu 0.43224(14) 0.82014(7) 0.84584(10) 0.0287(4) Uani 1 1 d .
O1 O 0.7430(6) 0.8864(3) 0.6877(5) 0.0178(16) Uani 1 1 d .
O2 O 0.8105(6) 0.9673(3) 0.4665(5) 0.0150(15) Uani 1 1 d .
O3 O 0.4394(6) 1.0055(3) 0.3164(5) 0.0146(15) Uani 1 1 d .
O4 O 0.3677(6) 0.9256(3) 0.5435(5) 0.0141(15) Uani 1 1 d .
O5 O 0.3476(6) 0.8762(3) 0.3395(5) 0.0212(17) Uani 1 1 d .
O7 O 0.5158(7) 0.8623(3) 0.7404(5) 0.0208(16) Uani 1 1 d .
O8 O 0.5818(6) 0.9451(3) 0.5025(5) 0.0131(15) Uani 1 1 d .
O9 O 0.9912(6) 0.9061(3) 0.6611(5) 0.0241(17) Uani 1 1 d .
O10 O 0.6737(7) 1.0330(3) 0.2665(5) 0.0253(17) Uani 1 1 d .
O11 O 0.7960(6) 1.0116(3) 0.6479(5) 0.0140(15) Uani 1 1 d .
O12 O 0.5210(7) 0.8088(3) 0.5574(6) 0.0257(17) Uani 1 1 d .
O13 O 0.6043(7) 0.9049(3) 0.2921(5) 0.0238(17) Uani 1 1 d .
O14 O 0.7828(7) 0.8335(3) 0.5135(5) 0.0223(17) Uani 1 1 d .
O1W O 0.5335(7) 0.7283(3) 0.8365(6) 0.0332(19) Uani 1 1 d .
N1 N 0.2655(8) 0.7916(4) 0.7240(7) 0.025(2) Uani 1 1 d .
N2 N 0.3277(9) 0.8462(4) 0.9359(6) 0.024(2) Uani 1 1 d .
N3 N 0.0990(8) 0.7856(4) 0.5598(6) 0.0181(19) Uani 1 1 d .
N4 N 0.7582(8) 0.8613(4) 1.1264(6) 0.0138(17) Uani 1 1 d U
N5 N 0.5996(9) 0.8539(4) 0.9648(7) 0.029(2) Uani 1 1 d .
N6 N 0.1981(8) 0.9064(4) 0.9929(6) 0.0197(19) Uani 1 1 d .
C1 C 0.2201(11) 0.8146(5) 0.6241(8) 0.023(2) Uani 1 1 d .
H1 H 0.2653 0.8469 0.6000 0.028 Uiso 1 1 calc R
C3 C 1.0266(10) 0.8684(5) 1.4113(8) 0.018(2) Uani 1 1 d .
H3 H 1.0886 0.8995 1.4568 0.022 Uiso 1 1 calc R
C4 C 0.3681(11) 0.8362(5) 1.0451(8) 0.029(3) Uani 1 1 d .
H4 H 0.4388 0.8079 1.0877 0.035 Uiso 1 1 calc R
C5 C 0.8428(11) 0.7751(5) 1.2742(9) 0.027(3) Uani 1 1 d .
H5 H 0.7804 0.7441 1.2287 0.033 Uiso 1 1 calc R
C6 C 0.9293(11) 0.7569(5) 1.3787(9) 0.029(3) Uani 1 1 d .
H6 H 0.9276 0.7128 1.4021 0.035 Uiso 1 1 calc R
C7 C 0.8506(10) 0.8401(5) 1.2385(8) 0.021(2) Uani 1 1 d U
C8 C 0.9439(11) 0.8860(5) 1.3085(8) 0.026(3) Uani 1 1 d .
H8 H 0.9494 0.9295 1.2840 0.031 Uiso 1 1 calc R
C9 C 0.0632(11) 0.7441(5) 0.6260(9) 0.026(3) Uani 1 1 d .
H9 H -0.0163 0.7184 0.6052 0.032 Uiso 1 1 calc R
C10 C 0.1631(10) 0.7470(5) 0.7266(9) 0.025(3) Uani 1 1 d .
H10 H 0.1645 0.7237 0.7873 0.030 Uiso 1 1 calc R
C11 C 0.2226(11) 0.8883(5) 0.9073(8) 0.023(3) Uani 1 1 d .
H11 H 0.1728 0.9031 0.8367 0.028 Uiso 1 1 calc R
C13 C 0.0969(10) 0.9540(5) 0.9967(8) 0.022(2) Uani 1 1 d U
C14 C -0.0323(11) 0.9557(5) 0.9128(8) 0.029(3) Uani 1 1 d .
H14 H -0.0543 0.9260 0.8545 0.035 Uiso 1 1 calc R
C15 C 0.2903(12) 0.8736(5) 1.0813(8) 0.031(3) Uani 1 1 d .
H15 H 0.2976 0.8766 1.1526 0.038 Uiso 1 1 calc R
C17 C 0.6846(11) 0.8205(6) 1.0515(9) 0.034(3) Uani 1 1 d .
H17 H 0.6901 0.7736 1.0571 0.040 Uiso 1 1 calc R
C19 C 0.6176(13) 0.9218(6) 0.9960(10) 0.042(3) Uani 1 1 d .
H19 H 0.5703 0.9585 0.9548 0.050 Uiso 1 1 calc R
C20 C 0.7167(13) 0.9241(6) 1.0974(9) 0.040(3) Uani 1 1 d .
H20 H 0.7498 0.9628 1.1391 0.048 Uiso 1 1 calc R
C22 C 0.1287(11) 0.9978(5) 1.0833(8) 0.024(2) Uani 1 1 d U
H22 H 0.2152 0.9963 1.1395 0.029 Uiso 1 1 calc R
C23 C 0.0182(10) 0.8033(4) 0.4489(8) 0.017(2) Uani 1 1 d .
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'
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 Mo1 O11 105.5(3) . 3_676
O5 Mo1 O3 99.9(3) . .
O11 Mo1 O3 96.7(3) 3_676 .
O5 Mo1 O4 101.4(3) . .
O11 Mo1 O4 96.8(3) 3_676 .
O3 Mo1 O4 150.7(2) . .
O5 Mo1 O8 97.7(3) . .
O11 Mo1 O8 156.8(2) 3_676 .
O3 Mo1 O8 79.8(2) . .
O4 Mo1 O8 77.6(2) . .
O5 Mo1 O8 173.5(3) . 3_676
O11 Mo1 O8 81.0(2) 3_676 3_676
O3 Mo1 O8 77.9(2) . 3_676
O4 Mo1 O8 78.6(2) . 3_676
O8 Mo1 O8 75.9(2) . 3_676
O5 Mo1 Mo4 89.8(2) . .
O11 Mo1 Mo4 133.7(2) 3_676 .
O3 Mo1 Mo4 123.96(18) . .
O4 Mo1 Mo4 36.90(18) . .
O8 Mo1 Mo4 44.17(16) . .
O8 Mo1 Mo4 86.43(14) 3_676 .
O5 Mo1 Mo3 89.5(2) . .
O11 Mo1 Mo3 131.6(2) 3_676 .
O3 Mo1 Mo3 34.94(18) . .
O4 Mo1 Mo3 125.52(18) . .
O8 Mo1 Mo3 47.96(16) . .
O8 Mo1 Mo3 85.25(16) 3_676 .
Mo4 Mo1 Mo3 90.98(3) . .
O9 Mo2 O14 106.1(3) . .
O9 Mo2 O2 103.4(3) . .
O14 Mo2 O2 99.5(3) . .
O9 Mo2 O1 101.4(3) . .
O14 Mo2 O1 96.4(3) . .
O2 Mo2 O1 145.3(3) . .
O9 Mo2 O11 92.7(3) . .
O14 Mo2 O11 161.0(3) . .
O2 Mo2 O11 78.2(2) . .
O1 Mo2 O11 76.8(2) . .
O9 Mo2 O8 161.8(3) . .
O14 Mo2 O8 91.9(3) . .
O2 Mo2 O8 75.6(2) . .
O1 Mo2 O8 73.3(2) . .
O11 Mo2 O8 69.2(2) . .
O9 Mo2 Mo4 133.2(2) . .
O14 Mo2 Mo4 85.4(2) . .
O2 Mo2 Mo4 119.47(19) . .
O1 Mo2 Mo4 31.86(18) . .
O11 Mo2 Mo4 79.53(16) . .
O8 Mo2 Mo4 43.88(14) . .
O9 Mo2 Mo3 134.3(2) . .
O14 Mo2 Mo3 87.3(2) . .
O2 Mo2 Mo3 30.88(19) . .
O1 Mo2 Mo3 120.77(18) . .
O11 Mo2 Mo3 81.35(15) . .
O8 Mo2 Mo3 47.48(14) . .
Mo4 Mo2 Mo3 90.48(3) . .
O10 Mo3 O13 105.6(3) . .
O10 Mo3 O2 102.7(3) . .
O13 Mo3 O2 100.8(3) . .
O10 Mo3 O3 102.2(3) . .
O13 Mo3 O3 95.8(3) . .
O2 Mo3 O3 144.9(3) . .
O10 Mo3 O4 90.6(3) . 3_676
O13 Mo3 O4 161.9(3) . 3_676
O2 Mo3 O4 83.1(2) . 3_676
O3 Mo3 O4 72.3(2) . 3_676
O10 Mo3 O8 161.1(3) . .
O13 Mo3 O8 93.0(3) . .
O2 Mo3 O8 76.1(2) . .
O3 Mo3 O8 72.3(2) . .
O4 Mo3 O8 70.51(19) 3_676 .
O10 Mo3 Mo1 135.9(2) . .
O13 Mo3 Mo1 84.9(2) . .
O2 Mo3 Mo1 117.46(19) . .
O3 Mo3 Mo1 33.74(17) . .
O4 Mo3 Mo1 77.70(16) 3_676 .
O8 Mo3 Mo1 41.36(14) . .
O10 Mo3 Mo2 133.4(2) . .
O13 Mo3 Mo2 88.8(2) . .
O2 Mo3 Mo2 30.71(19) . .
O3 Mo3 Mo2 120.51(18) . .
O4 Mo3 Mo2 85.76(14) 3_676 .
O8 Mo3 Mo2 48.17(14) . .
Mo1 Mo3 Mo2 88.49(3) . .
O10 Mo3 Mo4 83.4(2) . 3_676
O13 Mo3 Mo4 137.0(2) . 3_676
O2 Mo3 Mo4 118.40(18) . 3_676
O3 Mo3 Mo4 41.67(16) . 3_676
O4 Mo3 Mo4 35.32(15) 3_676 3_676
O8 Mo3 Mo4 80.82(14) . 3_676
Mo1 Mo3 Mo4 62.57(3) . 3_676
Mo2 Mo3 Mo4 115.66(3) . 3_676
O12 Mo4 O7 104.3(3) . .
O12 Mo4 O1 101.8(3) . .
O7 Mo4 O1 103.3(3) . .
O12 Mo4 O4 96.6(3) . .
O7 Mo4 O4 95.6(3) . .
O1 Mo4 O4 149.3(2) . .
O12 Mo4 O8 95.1(3) . .
O7 Mo4 O8 159.0(3) . .
O1 Mo4 O8 79.9(2) . .
O4 Mo4 O8 74.1(2) . .
O12 Mo4 O3 164.7(3) . 3_676
O7 Mo4 O3 86.8(3) . 3_676
O1 Mo4 O3 85.4(2) . 3_676
O4 Mo4 O3 71.5(2) . 3_676
O8 Mo4 O3 72.6(2) . 3_676
O12 Mo4 Mo1 85.5(2) . .
O7 Mo4 Mo1 130.9(2) . .
O1 Mo4 Mo1 121.88(18) . .
O4 Mo4 Mo1 35.32(17) . .
O8 Mo4 Mo1 42.03(16) . .
O3 Mo4 Mo1 79.25(15) 3_676 .
O12 Mo4 Mo2 90.4(2) . .
O7 Mo4 Mo2 136.7(2) . .
O1 Mo4 Mo2 33.40(19) . .
O4 Mo4 Mo2 123.28(18) . .
O8 Mo4 Mo2 49.19(16) . .
O3 Mo4 Mo2 88.33(16) 3_676 .
Mo1 Mo4 Mo2 90.04(3) . .
O12 Mo4 Mo3 136.7(2) . 3_676
O7 Mo4 Mo3 77.3(2) . 3_676
O1 Mo4 Mo3 120.23(19) . 3_676
O4 Mo4 Mo3 41.18(17) . 3_676
O8 Mo4 Mo3 83.22(15) . 3_676
O3 Mo4 Mo3 34.93(16) 3_676 3_676
Mo1 Mo4 Mo3 64.54(3) . 3_676
Mo2 Mo4 Mo3 118.42(3) . 3_676
N1 Cu1 N5 176.8(4) . .
N1 Cu1 N2 92.3(4) . .
N5 Cu1 N2 88.0(3) . .
N1 Cu1 O7 92.2(3) . .
N5 Cu1 O7 85.6(3) . .
N2 Cu1 O7 141.4(3) . .
N1 Cu1 O1W 91.0(3) . .
N5 Cu1 O1W 91.1(3) . .
N2 Cu1 O1W 131.7(3) . .
O7 Cu1 O1W 86.5(3) . .
Mo4 O1 Mo2 114.7(3) . .
Mo2 O2 Mo3 118.4(3) . .
Mo1 O3 Mo3 111.3(3) . .
Mo1 O3 Mo4 108.0(3) . 3_676
Mo3 O3 Mo4 103.4(2) . 3_676
Mo1 O4 Mo4 107.8(3) . .
Mo1 O4 Mo3 112.1(3) . 3_676
Mo4 O4 Mo3 103.5(2) . 3_676
Mo4 O7 Cu1 164.1(4) . .
Mo1 O8 Mo4 93.8(2) . .
Mo1 O8 Mo1 104.1(2) . 3_676
Mo4 O8 Mo1 98.3(2) . 3_676
Mo1 O8 Mo3 90.7(2) . .
Mo4 O8 Mo3 163.4(3) . .
Mo1 O8 Mo3 96.0(2) 3_676 .
Mo1 O8 Mo2 163.6(3) . .
Mo4 O8 Mo2 86.93(19) . .
Mo1 O8 Mo2 92.0(2) 3_676 .
Mo3 O8 Mo2 84.3(2) . .
Mo1 O11 Mo2 117.8(3) 3_676 .
C1 N1 C10 105.4(8) . .
C1 N1 Cu1 126.6(7) . .
C10 N1 Cu1 127.7(7) . .
C11 N2 C4 105.7(9) . .
C11 N2 Cu1 126.5(7) . .
C4 N2 Cu1 126.4(7) . .
C1 N3 C9 106.2(8) . .
C1 N3 C23 125.6(8) . .
C9 N3 C23 127.7(9) . .
C17 N4 C20 109.2(9) . .
C17 N4 C7 124.5(8) . .
C20 N4 C7 124.7(8) . .
C17 N5 C19 104.4(9) . .
C17 N5 Cu1 128.4(8) . .
C19 N5 Cu1 122.6(8) . .
C11 N6 C15 107.6(8) . .
C11 N6 C13 127.8(8) . .
C15 N6 C13 124.6(8) . .
N1 C1 N3 111.9(9) . .
N1 C1 H1 124.0 . .
N3 C1 H1 124.0 . .
C8 C3 C23 119.7(9) . 1_656
C8 C3 H3 120.2 . .
C23 C3 H3 120.2 1_656 .
C15 C4 N2 109.4(9) . .
C15 C4 H4 125.3 . .
N2 C4 H4 125.3 . .
C7 C5 C6 118.9(9) . .
C7 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
C23 C6 C5 121.2(9) 1_656 .
C23 C6 H6 119.4 1_656 .
C5 C6 H6 119.4 . .
C5 C7 C8 119.7(9) . .
C5 C7 N4 120.1(9) . .
C8 C7 N4 120.2(8) . .
C3 C8 C7 121.2(9) . .
C3 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C10 C9 N3 108.2(10) . .
C10 C9 H9 125.9 . .
N3 C9 H9 125.9 . .
C9 C10 N1 108.2(10) . .
C9 C10 H10 125.9 . .
N1 C10 H10 125.9 . .
N2 C11 N6 110.7(9) . .
N2 C11 H11 124.6 . .
N6 C11 H11 124.6 . .
C22 C13 C14 120.0(10) . .
C22 C13 N6 120.0(9) . .
C14 C13 N6 120.0(9) . .
C13 C14 C22 119.5(10) . 3_577
C13 C14 H14 120.2 . .
C22 C14 H14 120.2 3_577 .
C4 C15 N6 106.4(9) . .
C4 C15 H15 126.8 . .
N6 C15 H15 126.8 . .
N4 C17 N5 111.5(9) . .
N4 C17 H17 124.3 . .
N5 C17 H17 124.3 . .
C20 C19 N5 107.1(10) . .
C20 C19 H19 126.5 . .
N5 C19 H19 126.5 . .
N4 C20 C19 107.5(10) . .
N4 C20 H20 126.3 . .
C19 C20 H20 126.3 . .
C13 C22 C14 120.5(10) . 3_577
C13 C22 H22 119.8 . .
C14 C22 H22 119.8 3_577 .
C6 C23 C3 119.2(9) 1_454 1_454
C6 C23 N3 120.8(8) 1_454 .
C3 C23 N3 120.0(8) 1_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O5 1.701(6) .
Mo1 O11 1.736(6) 3_676
Mo1 O3 1.944(6) .
Mo1 O4 1.950(6) .
Mo1 O8 2.155(6) .
Mo1 O8 2.336(5) 3_676
Mo1 Mo4 3.2113(12) .
Mo1 Mo3 3.2607(14) .
Mo2 O9 1.696(6) .
Mo2 O14 1.711(6) .
Mo2 O2 1.898(6) .
Mo2 O1 1.958(6) .
Mo2 O11 2.270(6) .
Mo2 O8 2.448(6) .
Mo2 Mo4 3.2303(14) .
Mo2 Mo3 3.2697(13) .
Mo3 O10 1.686(7) .
Mo3 O13 1.697(6) .
Mo3 O2 1.908(6) .
Mo3 O3 2.005(6) .
Mo3 O4 2.306(6) 3_676
Mo3 O8 2.422(6) .
Mo3 Mo4 3.4059(13) 3_676
Mo4 O12 1.699(6) .
Mo4 O7 1.711(6) .
Mo4 O1 1.878(6) .
Mo4 O4 2.025(6) .
Mo4 O8 2.242(6) .
Mo4 O3 2.328(6) 3_676
Mo4 Mo3 3.4059(13) 3_676
Cu1 N1 1.958(8) .
Cu1 N5 1.976(9) .
Cu1 N2 2.007(9) .
Cu1 O7 2.117(6) .
Cu1 O1W 2.140(7) .
O3 Mo4 2.328(6) 3_676
O4 Mo3 2.306(6) 3_676
O8 Mo1 2.336(5) 3_676
O11 Mo1 1.736(6) 3_676
N1 C1 1.312(12) .
N1 C10 1.413(13) .
N2 C11 1.322(12) .
N2 C4 1.367(12) .
N3 C1 1.361(12) .
N3 C9 1.369(12) .
N3 C23 1.434(11) .
N4 C17 1.283(13) .
N4 C20 1.322(13) .
N4 C7 1.492(11) .
N5 C17 1.330(13) .
N5 C19 1.396(13) .
N6 C11 1.324(12) .
N6 C15 1.365(12) .
N6 C13 1.446(12) .
C1 H1 0.9300 .
C3 C8 1.354(13) .
C3 C23 1.397(12) 1_656
C3 H3 0.9300 .
C4 C15 1.336(14) .
C4 H4 0.9300 .
C5 C7 1.384(13) .
C5 C6 1.384(14) .
C5 H5 0.9300 .
C6 C23 1.382(13) 1_656
C6 H6 0.9300 .
C7 C8 1.396(13) .
C8 H8 0.9300 .
C9 C10 1.347(14) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C13 C22 1.378(13) .
C13 C14 1.389(13) .
C14 C22 1.395(14) 3_577
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 H17 0.9300 .
C19 C20 1.350(15) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C22 C14 1.395(14) 3_577
C22 H22 0.9300 .
C23 C6 1.382(13) 1_454
C23 C3 1.397(12) 1_454
