#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/14/4341495.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_4341495
loop_
_publ_author_name
'Senchyk, Ganna A.'
'Lysenko, Andrey B.'
'Babaryk, Artem A.'
'Rusanov, Eduard B.'
'Krautscheid, Harald'
'Neves, Patrícia'
'Valente, Anabela A.'
'Gonçalves, Isabel S'
'Krämer, Karl W'
'Liu, Shi-Xia'
'Decurtins, Silvio'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 Triazolyl-based copper-molybdate hybrids: from composition space diagram
 to magnetism and catalytic performance.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10112
_journal_page_last               10121
_journal_paper_doi               10.1021/ic5009736
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '(C28 H36 Cu4 Mo3 N12 O13), 7.5(H2 O)'
_chemical_formula_sum            'C28 H51 Cu4 Mo3 N12 O20.5'
_chemical_formula_weight         1425.79
_chemical_name_systematic
;
Poly[bis-[1,3-di(1,2,4-triazol-4-yl)adamantane]-mu4-oxido-
tetracopper(II) tris-molybdate(VI)], 7.5 hydrate
;
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3312(12)
_cell_length_b                   22.4553(14)
_cell_length_c                   12.4140(7)
_cell_measurement_reflns_used    15936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.17
_cell_volume                     4552.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX2 area-detector diffractometer'
_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  0.1209
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15936
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.722
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.6121
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2836
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0651
_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)+(0.0269P)²+49.4839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                2248
_reflns_number_total             4280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5009736_si_002.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C28 H51 Cu4 Mo3 N12 O20.50'
_cod_database_code               4341495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, 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
Cu1 Cu 0.16683(7) 0.48484(6) 0.11534(10) 0.0300(4) Uani 1 1 d .
Cu2 Cu 0.33258(10) 0.42606(7) 0.0000 0.0211(4) Uani 1 2 d S
Cu3 Cu 0.32264(10) 0.55704(8) 0.0000 0.0248(5) Uani 1 2 d S
Mo1 Mo -0.01022(14) 0.42770(11) 0.0000 0.0198(6) Uani 0.50 2 d SP
Mo2 Mo 0.0000 0.5000 0.29870(13) 0.0459(9) Uani 0.846(6) 2 d SP
Mo2A Mo -0.0108(7) 0.4467(6) 0.2388(9) 0.031(5) Uani 0.077(3) 1 d P
Mo3 Mo 0.48648(7) 0.66917(6) 0.0000 0.0329(4) Uani 1 2 d S
Mo4 Mo 0.5000 0.5000 0.1237(2) 0.0228(6) Uani 0.50 2 d SPD
O1 O 0.2482(5) 0.4882(4) 0.0000 0.022(2) Uani 1 2 d S
O2 O 0.0911(10) 0.4613(9) 0.0000 0.026(5) Uani 0.50 2 d SP
O3 O -0.0916(12) 0.4820(10) 0.0000 0.040(6) Uani 0.50 2 d SP
O4 O -0.0186(8) 0.3829(6) 0.1125(12) 0.035(4) Uani 0.50 1 d P
O6 O 0.0813(5) 0.4774(4) 0.2209(9) 0.072(3) Uani 1 1 d .
O7 O 0.0348(7) 0.5593(9) 0.3751(10) 0.153(8) Uani 1 1 d .
O8 O 0.4030(6) 0.6205(4) 0.0000 0.036(3) Uani 1 2 d S
O9 O 0.5792(6) 0.6316(5) 0.0000 0.035(3) Uani 1 2 d S
O10 O 0.4821(6) 0.7109(5) -0.1173(11) 0.098(4) Uani 1 1 d .
O11 O 0.4132(6) 0.4957(6) 0.0349(9) 0.036(5) Uani 0.50 1 d PD
O12 O 0.5053(9) 0.4374(6) 0.2022(11) 0.038(4) Uani 0.50 1 d P
N1 N 0.2300(5) 0.4165(4) 0.1944(8) 0.031(2) Uani 1 1 d .
N2 N 0.3053(5) 0.4002(4) 0.1504(7) 0.025(2) Uani 1 1 d .
N3 N 0.2887(4) 0.3540(4) 0.3043(7) 0.025(2) Uani 1 1 d .
N4 N 0.2162(5) 0.5594(4) 0.1903(7) 0.033(2) Uani 1 1 d .
N5 N 0.2884(5) 0.5820(4) 0.1487(8) 0.030(2) Uani 1 1 d .
N6 N 0.2665(5) 0.6253(4) 0.3024(7) 0.025(2) Uani 1 1 d .
C1 C 0.2211(6) 0.3882(5) 0.2832(9) 0.026(2) Uani 1 1 d .
H1 H 0.1751 0.3905 0.3271 0.032 Uiso 1 1 calc R
C2 C 0.3389(6) 0.3630(4) 0.2189(8) 0.023(2) Uani 1 1 d .
H2 H 0.3899 0.3453 0.2100 0.028 Uiso 1 1 calc R
C3 C 0.3006(6) 0.3151(4) 0.4013(9) 0.022(2) Uani 1 1 d .
C4 C 0.2346(6) 0.2668(4) 0.4008(9) 0.028(3) Uani 1 1 d .
H4A H 0.1808 0.2851 0.4001 0.033 Uiso 1 1 calc R
H4B H 0.2399 0.2425 0.3366 0.033 Uiso 1 1 calc R
C5 C 0.2435(9) 0.2281(6) 0.5000 0.024(3) Uani 1 2 d S
H5 H 0.2016 0.1969 0.5000 0.029 Uiso 1 2 calc SR
C6 C 0.3305(10) 0.1997(6) 0.5000 0.032(4) Uani 1 2 d S
H6 H 0.3367 0.1750 0.5633 0.039 Uiso 1 1 d .
C7 C 0.3939(8) 0.2489(7) 0.5000 0.028(4) Uani 1 2 d S
H7 H 0.4485 0.2307 0.5000 0.034 Uiso 1 2 calc SR
C8 C 0.3854(6) 0.2872(4) 0.4001(9) 0.026(2) Uani 1 1 d .
H8A H 0.3923 0.2631 0.3359 0.031 Uiso 1 1 calc R
H8B H 0.4270 0.3181 0.4000 0.031 Uiso 1 1 calc R
C9 C 0.2906(8) 0.3539(6) 0.5000 0.023(3) Uani 1 2 d S
H9A H 0.3315 0.3852 0.5000 0.027 Uiso 1 2 calc SR
H9B H 0.2368 0.3722 0.5000 0.027 Uiso 1 2 calc SR
C10 C 0.2046(7) 0.5868(6) 0.2846(11) 0.045(3) Uani 1 1 d .
H10 H 0.1606 0.5803 0.3308 0.054 Uiso 1 1 calc R
C11 C 0.3167(6) 0.6211(5) 0.2177(8) 0.024(2) Uani 1 1 d .
H11 H 0.3647 0.6428 0.2090 0.029 Uiso 1 1 calc R
C12 C 0.2738(6) 0.6648(5) 0.3999(9) 0.028(2) Uani 1 1 d .
C13 C 0.2028(7) 0.7094(5) 0.3999(10) 0.037(3) Uani 1 1 d .
H13A H 0.2051 0.7337 0.3355 0.044 Uiso 1 1 calc R
H13B H 0.1511 0.6882 0.4004 0.044 Uiso 1 1 calc R
C14 C 0.2095(11) 0.7488(8) 0.5000 0.045(5) Uani 1 2 d S
H14 H 0.1645 0.7777 0.5000 0.054 Uiso 1 2 calc SR
C15 C 0.2913(12) 0.7822(8) 0.5000 0.049(5) Uani 1 2 d S
H15 H 0.2951 0.8072 0.4367 0.059 Uiso 1 1 d .
C16 C 0.3614(9) 0.7360(7) 0.5000 0.031(4) Uani 1 2 d S
H16 H 0.4139 0.7572 0.5000 0.037 Uiso 1 2 calc SR
C17 C 0.3556(6) 0.6983(5) 0.3972(9) 0.031(3) Uani 1 1 d .
H17A H 0.3582 0.7237 0.3341 0.037 Uiso 1 1 calc R
H17B H 0.4007 0.6702 0.3941 0.037 Uiso 1 1 calc R
C18 C 0.2680(8) 0.6257(7) 0.5000 0.029(4) Uani 1 2 d S
H18A H 0.2163 0.6043 0.5000 0.035 Uiso 1 2 calc SR
H18B H 0.3121 0.5967 0.5000 0.035 Uiso 1 2 calc SR
O1W O 0.0843(7) 0.3770(6) 0.5000 0.057(3) Uani 1 2 d S
O2W O 0.1652(11) 0.4911(6) 0.5000 0.098(5) Uani 1 2 d S
O3W O 0.0371(12) 0.3185(8) 0.7129(17) 0.161(6) Uiso 1 1 d .
O4W O 0.332(2) 0.4921(15) 0.607(3) 0.148(11) Uiso 0.50 1 d P
O5W O 0.5000 0.5000 0.688(3) 0.083(9) Uiso 0.50 2 d SP
O6W O 0.470(2) 0.4278(13) 0.606(3) 0.131(10) Uiso 0.50 1 d P
O7W O 0.542(2) 0.4333(13) 0.592(3) 0.126(10) Uiso 0.50 1 d P
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 Cu1 O1 175.2(4) . .
O6 Cu1 O2 90.9(5) . .
O1 Cu1 O2 84.5(4) . .
O6 Cu1 O3 94.2(5) . 5_565
O1 Cu1 O3 83.1(5) . 5_565
O2 Cu1 O3 37.1(7) . 5_565
O6 Cu1 N4 92.7(4) . .
O1 Cu1 N4 91.9(3) . .
O2 Cu1 N4 142.0(6) . .
O3 Cu1 N4 104.8(6) 5_565 .
O6 Cu1 N1 88.5(4) . .
O1 Cu1 N1 92.1(3) . .
O2 Cu1 N1 117.1(6) . .
O3 Cu1 N1 154.0(6) 5_565 .
N4 Cu1 N1 100.9(3) . .
O9 Cu2 O1 176.6(4) 5_665 .
O9 Cu2 N2 88.4(3) 5_665 6
O1 Cu2 N2 92.9(3) . 6
O9 Cu2 N2 88.4(3) 5_665 .
O1 Cu2 N2 92.9(3) . .
N2 Cu2 N2 137.2(5) 6 .
O9 Cu2 O11 91.8(4) 5_665 .
O1 Cu2 O11 84.8(4) . .
N2 Cu2 O11 123.3(4) 6 .
N2 Cu2 O11 99.4(4) . .
O9 Cu2 O11 91.8(4) 5_665 6
O1 Cu2 O11 84.8(4) . 6
N2 Cu2 O11 99.4(4) 6 6
N2 Cu2 O11 123.3(4) . 6
O8 Cu3 O1 175.5(4) . .
O8 Cu3 N5 89.1(3) . .
O1 Cu3 N5 92.7(3) . .
O8 Cu3 N5 89.1(3) . 6
O1 Cu3 N5 92.7(3) . 6
N5 Cu3 N5 133.6(5) . 6
O8 Cu3 O11 90.3(4) . .
O1 Cu3 O11 85.3(4) . .
N5 Cu3 O11 101.1(4) . .
N5 Cu3 O11 125.3(4) 6 .
O8 Cu3 O11 90.3(4) . 6
O1 Cu3 O11 85.3(4) . 6
N5 Cu3 O11 125.3(4) . 6
N5 Cu3 O11 101.1(4) 6 6
O4 Mo1 O4 108.0(10) 6 .
O4 Mo1 O3 109.6(6) 6 .
O4 Mo1 O3 109.6(6) . .
O4 Mo1 O2 108.3(5) 6 .
O4 Mo1 O2 108.3(5) . .
O3 Mo1 O2 113.0(8) . .
O6 Mo2 O6 111.6(7) 2_565 .
O6 Mo2 O7 109.5(7) 2_565 .
O6 Mo2 O7 106.4(5) . .
O6 Mo2 O7 106.4(5) 2_565 2_565
O6 Mo2 O7 109.5(7) . 2_565
O7 Mo2 O7 113.6(11) . 2_565
O9 Mo3 O10 107.4(4) . .
O9 Mo3 O10 107.4(4) . 6
O10 Mo3 O10 114.4(9) . 6
O9 Mo3 O8 112.2(5) . .
O10 Mo3 O8 107.8(4) . .
O10 Mo3 O8 107.8(4) 6 .
O12 Mo4 O12 110.7(10) . 2_665
O12 Mo4 O11 110.2(6) . .
O12 Mo4 O11 110.6(7) 2_665 .
O12 Mo4 O11 110.6(7) . 2_665
O12 Mo4 O11 110.2(6) 2_665 2_665
O11 Mo4 O11 104.3(8) . 2_665
Cu1 O1 Cu1 94.1(4) 6 .
Cu1 O1 Cu2 116.8(3) 6 .
Cu1 O1 Cu2 116.8(3) . .
Cu1 O1 Cu3 116.8(3) 6 .
Cu1 O1 Cu3 116.8(3) . .
Cu2 O1 Cu3 97.2(4) . .
O3 O2 Mo1 114.9(15) 5_565 .
O3 O2 Cu1 74.1(9) 5_565 .
Mo1 O2 Cu1 133.2(4) . .
O3 O2 Cu1 74.1(9) 5_565 6
Mo1 O2 Cu1 133.2(4) . 6
Cu1 O2 Cu1 93.6(7) . 6
O2 O3 Mo1 132.1(16) 5_565 .
O2 O3 Cu1 68.7(9) 5_565 2_565
Mo1 O3 Cu1 134.0(5) . 2_565
O2 O3 Cu1 68.7(9) 5_565 5_565
Mo1 O3 Cu1 134.0(5) . 5_565
Cu1 O3 Cu1 89.8(8) 2_565 5_565
Mo2 O6 Cu1 156.7(6) . .
Mo3 O8 Cu3 171.4(6) . .
Mo3 O9 Cu2 167.1(7) . 5_665
O11 O11 Mo4 127.9(4) 6 .
O11 O11 Cu3 77.9(3) 6 .
Mo4 O11 Cu3 131.1(7) . .
Mo4 O11 Cu2 131.5(7) . .
Cu3 O11 Cu2 90.2(3) . .
Cu3 O11 Mo4 102.8(5) . 5_665
Cu2 O11 Mo4 103.3(5) . 5_665
C1 N1 N2 107.8(8) . .
C1 N1 Cu1 135.4(7) . .
N2 N1 Cu1 116.4(7) . .
C2 N2 N1 106.4(8) . .
C2 N2 Cu2 134.0(7) . .
N1 N2 Cu2 119.0(7) . .
C2 N3 C1 104.7(8) . .
C2 N3 C3 129.5(8) . .
C1 N3 C3 125.8(8) . .
C10 N4 N5 106.2(9) . .
C10 N4 Cu1 135.1(7) . .
N5 N4 Cu1 117.3(7) . .
C11 N5 N4 107.6(8) . .
C11 N5 Cu3 133.5(7) . .
N4 N5 Cu3 118.5(7) . .
C11 N6 C10 106.6(9) . .
C11 N6 C12 128.7(8) . .
C10 N6 C12 124.7(9) . .
N1 C1 N3 110.6(9) . .
N1 C1 H1 124.7 . .
N3 C1 H1 124.7 . .
N2 C2 N3 110.5(8) . .
N2 C2 H2 124.8 . .
N3 C2 H2 124.8 . .
N3 C3 C9 107.5(8) . .
N3 C3 C8 110.5(7) . .
C9 C3 C8 110.1(9) . .
N3 C3 C4 108.6(8) . .
C9 C3 C4 109.6(9) . .
C8 C3 C4 110.5(8) . .
C5 C4 C3 109.6(9) . .
C5 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
C5 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C4 C5 C4 108.8(12) . 6_556
C4 C5 C6 108.9(8) . .
C4 C5 C6 108.9(8) 6_556 .
C4 C5 H5 110.1 . .
C4 C5 H5 110.1 6_556 .
C6 C5 H5 110.1 . .
C7 C6 C5 109.0(12) . .
C7 C6 H6 110.2 . .
C5 C6 H6 109.4 . .
C6 C7 C8 110.6(8) . .
C6 C7 C8 110.6(8) . 6_556
C8 C7 C8 109.7(12) . 6_556
C6 C7 H7 108.6 . .
C8 C7 H7 108.6 . .
C8 C7 H7 108.6 6_556 .
C7 C8 C3 108.0(9) . .
C7 C8 H8A 110.1 . .
C3 C8 H8A 110.1 . .
C7 C8 H8B 110.1 . .
C3 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
C3 C9 C3 108.3(11) 6_556 .
C3 C9 H9A 110.0 6_556 .
C3 C9 H9A 110.0 . .
C3 C9 H9B 110.0 6_556 .
C3 C9 H9B 110.0 . .
H9A C9 H9B 108.4 . .
N4 C10 N6 109.4(9) . .
N4 C10 H10 125.3 . .
N6 C10 H10 125.3 . .
N5 C11 N6 110.2(9) . .
N5 C11 H11 124.9 . .
N6 C11 H11 124.9 . .
N6 C12 C18 108.0(8) . .
N6 C12 C13 109.0(8) . .
C18 C12 C13 109.2(10) . .
N6 C12 C17 109.9(8) . .
C18 C12 C17 110.8(9) . .
C13 C12 C17 109.8(9) . .
C14 C13 C12 108.9(10) . .
C14 C13 H13A 109.9 . .
C12 C13 H13A 109.9 . .
C14 C13 H13B 109.9 . .
C12 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
C13 C14 C13 108.7(14) 6_556 .
C13 C14 C15 110.2(9) 6_556 .
C13 C14 C15 110.2(9) . .
C13 C14 H14 109.3 6_556 .
C13 C14 H14 109.3 . .
C15 C14 H14 109.3 . .
C14 C15 C16 108.6(13) . .
C14 C15 H15 109.9 . .
C16 C15 H15 110.0 . .
C17 C16 C17 112.5(12) 6_556 .
C17 C16 C15 108.9(8) 6_556 .
C17 C16 C15 108.9(8) . .
C17 C16 H16 108.8 6_556 .
C17 C16 H16 108.8 . .
C15 C16 H16 108.8 . .
C12 C17 C16 107.9(9) . .
C12 C17 H17A 110.1 . .
C16 C17 H17A 110.1 . .
C12 C17 H17B 110.1 . .
C16 C17 H17B 110.1 . .
H17A C17 H17B 108.4 . .
C12 C18 C12 109.1(12) 6_556 .
C12 C18 H18A 109.9 6_556 .
C12 C18 H18A 109.9 . .
C12 C18 H18B 109.9 6_556 .
C12 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.924(9) .
Cu1 O1 1.955(6) .
Cu1 O2 1.964(12) .
Cu1 O3 2.028(14) 5_565
Cu1 N4 2.078(10) .
Cu1 N1 2.093(9) .
Cu1 Cu1 2.864(3) 6
Cu2 O9 1.938(10) 5_665
Cu2 O1 1.960(9) .
Cu2 N2 2.005(8) 6
Cu2 N2 2.005(8) .
Cu2 O11 2.091(11) .
Cu2 O11 2.091(11) 6
Cu2 Cu3 2.946(2) .
Cu3 O8 1.938(10) .
Cu3 O1 1.966(9) .
Cu3 N5 2.009(9) .
Cu3 N5 2.009(9) 6
Cu3 O11 2.067(11) .
Cu3 O11 2.067(11) 6
Mo1 O4 1.726(13) 6
Mo1 O4 1.726(13) .
Mo1 O3 1.80(2) .
Mo1 O2 1.819(17) .
Mo2 O6 1.718(8) 2_565
Mo2 O6 1.718(8) .
Mo2 O7 1.732(14) .
Mo2 O7 1.732(14) 2_565
Mo3 O9 1.733(10) .
Mo3 O10 1.733(11) .
Mo3 O10 1.733(11) 6
Mo3 O8 1.746(10) .
Mo4 O12 1.712(13) .
Mo4 O12 1.712(13) 2_665
Mo4 O11 1.798(8) .
Mo4 O11 1.798(8) 2_665
N1 C1 1.281(13) .
N1 N2 1.394(10) .
N2 C2 1.312(12) .
N3 C2 1.355(12) .
N3 C1 1.369(12) .
N3 C3 1.500(13) .
N4 C10 1.336(15) .
N4 N5 1.383(11) .
N5 C11 1.311(13) .
N6 C11 1.336(13) .
N6 C10 1.350(13) .
N6 C12 1.505(14) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C9 1.513(13) .
C3 C8 1.520(13) .
C3 C4 1.529(13) .
C4 C5 1.514(14) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C4 1.514(14) 6_556
C5 C6 1.56(2) .
C5 H5 0.9800 .
C6 C7 1.51(2) .
C6 H6 0.9673 .
C7 C8 1.516(14) .
C7 C8 1.516(14) 6_556
C7 H7 0.9800 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C3 1.513(13) 6_556
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C18 1.525(14) .
C12 C13 1.531(14) .
C12 C17 1.533(14) .
C13 C14 1.530(16) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C13 1.530(16) 6_556
C14 C15 1.53(3) .
C14 H14 0.9800 .
C15 C16 1.54(2) .
C15 H15 0.9685 .
C16 C17 1.535(14) 6_556
C16 C17 1.535(14) .
C16 H16 0.9800 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C12 1.525(14) 6_556
C18 H18A 0.9700 .
C18 H18B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Cu1 O1 Cu1 13.5(6) . 6
O3 Cu1 O1 Cu1 -23.8(7) 5_565 6
N4 Cu1 O1 Cu1 -128.5(4) . 6
N1 Cu1 O1 Cu1 130.5(4) . 6
O2 Cu1 O1 Cu2 -109.3(7) . .
O3 Cu1 O1 Cu2 -146.6(7) 5_565 .
N4 Cu1 O1 Cu2 108.7(4) . .
N1 Cu1 O1 Cu2 7.7(4) . .
O2 Cu1 O1 Cu3 136.4(7) . .
O3 Cu1 O1 Cu3 99.0(7) 5_565 .
N4 Cu1 O1 Cu3 -5.7(4) . .
N1 Cu1 O1 Cu3 -106.6(4) . .
N2 Cu2 O1 Cu1 13.7(4) 6 6
N2 Cu2 O1 Cu1 -123.9(4) . 6
O11 Cu2 O1 Cu1 136.9(5) . 6
O11 Cu2 O1 Cu1 112.9(5) 6 6
Cu3 Cu2 O1 Cu1 124.9(3) . 6
N2 Cu2 O1 Cu1 123.9(4) 6 .
N2 Cu2 O1 Cu1 -13.7(4) . .
O11 Cu2 O1 Cu1 -112.9(5) . .
O11 Cu2 O1 Cu1 -136.9(5) 6 .
Cu3 Cu2 O1 Cu1 -124.9(3) . .
N2 Cu2 O1 Cu3 -111.2(2) 6 .
N2 Cu2 O1 Cu3 111.2(2) . .
O11 Cu2 O1 Cu3 12.0(3) . .
O11 Cu2 O1 Cu3 -12.0(3) 6 .
N5 Cu3 O1 Cu1 122.0(4) . 6
N5 Cu3 O1 Cu1 -11.9(4) 6 6
O11 Cu3 O1 Cu1 -137.0(5) . 6
O11 Cu3 O1 Cu1 -112.8(5) 6 6
Cu2 Cu3 O1 Cu1 -124.9(3) . 6
N5 Cu3 O1 Cu1 11.9(4) . .
N5 Cu3 O1 Cu1 -122.0(4) 6 .
O11 Cu3 O1 Cu1 112.8(5) . .
O11 Cu3 O1 Cu1 137.0(5) 6 .
Cu2 Cu3 O1 Cu1 124.9(3) . .
N5 Cu3 O1 Cu2 -113.1(2) . .
N5 Cu3 O1 Cu2 113.1(2) 6 .
O11 Cu3 O1 Cu2 -12.1(3) . .
O11 Cu3 O1 Cu2 12.1(3) 6 .
O4 Mo1 O2 O3 121.5(6) 6 5_565
O4 Mo1 O2 O3 -121.5(6) . 5_565
O4 Mo1 O2 Cu1 -147.2(13) 6 .
O4 Mo1 O2 Cu1 -30.3(16) . .
O3 Mo1 O2 Cu1 91.3(14) . .
O4 Mo1 O2 Cu1 30.3(16) 6 6
O4 Mo1 O2 Cu1 147.2(13) . 6
O3 Mo1 O2 Cu1 -91.3(14) . 6
O6 Cu1 O2 O3 95.8(9) . 5_565
O1 Cu1 O2 O3 -85.9(9) . 5_565
N4 Cu1 O2 O3 0.2(13) . 5_565
N1 Cu1 O2 O3 -175.4(8) . 5_565
O6 Cu1 O2 Mo1 -13.7(14) . .
O1 Cu1 O2 Mo1 164.7(15) . .
O3 Cu1 O2 Mo1 -109.5(18) 5_565 .
N4 Cu1 O2 Mo1 -109.3(13) . .
N1 Cu1 O2 Mo1 75.1(15) . .
O6 Cu1 O2 Cu1 168.2(7) . 6
O1 Cu1 O2 Cu1 -13.5(6) . 6
O3 Cu1 O2 Cu1 72.4(9) 5_565 6
N4 Cu1 O2 Cu1 72.6(10) . 6
N1 Cu1 O2 Cu1 -103.0(6) . 6
O4 Mo1 O3 Cu1 138.1(13) 6 2_565
O4 Mo1 O3 Cu1 19.7(17) . 2_565
O2 Mo1 O3 Cu1 -101.1(14) . 2_565
O4 Mo1 O3 Cu1 -19.7(17) 6 5_565
O4 Mo1 O3 Cu1 -138.1(13) . 5_565
O2 Mo1 O3 Cu1 101.1(14) . 5_565
O6 Mo2 O6 Cu1 59.6(16) 2_565 .
O7 Mo2 O6 Cu1 -59.8(19) . .
O7 Mo2 O6 Cu1 177.1(16) 2_565 .
O2 Cu1 O6 Mo2 -88.3(18) . .
O3 Cu1 O6 Mo2 -51.3(18) 5_565 .
N4 Cu1 O6 Mo2 53.8(17) . .
N1 Cu1 O6 Mo2 154.6(17) . .
O12 Mo4 O11 Cu3 132.2(9) . .
O12 Mo4 O11 Cu3 9.4(11) 2_665 .
O11 Mo4 O11 Cu3 -109.0(10) 2_665 .
O11 Mo4 O11 Cu3 -109.0(10) 6 .
O11 Mo4 O11 Cu3 -109.0(10) 5_665 .
O12 Mo4 O11 Cu2 -9.0(11) . .
O12 Mo4 O11 Cu2 -131.8(9) 2_665 .
O11 Mo4 O11 Cu2 109.8(10) 2_665 .
O11 Mo4 O11 Cu2 109.8(10) 6 .
O11 Mo4 O11 Cu2 109.8(10) 5_665 .
O8 Cu3 O11 Mo4 40.2(9) . .
O1 Cu3 O11 Mo4 -140.8(9) . .
N5 Cu3 O11 Mo4 -48.9(9) . .
N5 Cu3 O11 Mo4 129.2(8) 6 .
O11 Cu3 O11 Mo4 130.2(8) 6 .
Cu2 Cu3 O11 Mo4 -152.0(12) . .
O8 Cu3 O11 Cu2 -167.8(3) . .
O1 Cu3 O11 Cu2 11.3(3) . .
N5 Cu3 O11 Cu2 103.1(4) . .
N5 Cu3 O11 Cu2 -78.7(6) 6 .
O11 Cu3 O11 Cu2 -77.7(4) 6 .
O8 Cu3 O11 Mo4 -64.1(3) . 5_665
O1 Cu3 O11 Mo4 114.9(3) . 5_665
N5 Cu3 O11 Mo4 -153.2(4) . 5_665
N5 Cu3 O11 Mo4 24.9(6) 6 5_665
O11 Cu3 O11 Mo4 25.9(4) 6 5_665
O9 Cu2 O11 Mo4 -40.2(9) 5_665 .
O1 Cu2 O11 Mo4 140.5(9) . .
N2 Cu2 O11 Mo4 -129.5(8) 6 .
N2 Cu2 O11 Mo4 48.5(9) . .
O11 Cu2 O11 Mo4 -130.6(8) 6 .
Cu3 Cu2 O11 Mo4 151.8(12) . .
O9 Cu2 O11 Cu3 168.0(3) 5_665 .
O1 Cu2 O11 Cu3 -11.3(3) . .
N2 Cu2 O11 Cu3 78.7(6) 6 .
N2 Cu2 O11 Cu3 -103.4(4) . .
O11 Cu2 O11 Cu3 77.6(4) 6 .
O9 Cu2 O11 Mo4 64.7(3) 5_665 5_665
O1 Cu2 O11 Mo4 -114.5(3) . 5_665
N2 Cu2 O11 Mo4 -24.5(6) 6 5_665
N2 Cu2 O11 Mo4 153.4(4) . 5_665
O11 Cu2 O11 Mo4 -25.6(4) 6 5_665
O6 Cu1 N1 C1 -8.7(11) . .
O1 Cu1 N1 C1 176.1(10) . .
O2 Cu1 N1 C1 -99.0(11) . .
O3 Cu1 N1 C1 -105.3(15) 5_565 .
N4 Cu1 N1 C1 83.7(10) . .
O6 Cu1 N1 N2 -179.9(7) . .
O1 Cu1 N1 N2 4.9(7) . .
O2 Cu1 N1 N2 89.8(8) . .
O3 Cu1 N1 N2 83.4(13) 5_565 .
N4 Cu1 N1 N2 -87.5(7) . .
Cu1 Cu1 N1 N2 40.7(7) 6 .
C1 N1 N2 C2 -1.5(11) . .
Cu1 N1 N2 C2 172.0(6) . .
C1 N1 N2 Cu2 170.6(7) . .
Cu1 N1 N2 Cu2 -15.8(9) . .
O9 Cu2 N2 C2 4.4(10) 5_665 .
O1 Cu2 N2 C2 -172.4(9) . .
N2 Cu2 N2 C2 90.2(11) 6 .
O11 Cu2 N2 C2 -87.2(10) . .
O11 Cu2 N2 C2 -86.7(10) 6 .
Cu3 Cu2 N2 C2 -132.5(9) . .
O9 Cu2 N2 N1 -165.1(7) 5_665 .
O1 Cu2 N2 N1 18.0(7) . .
N2 Cu2 N2 N1 -79.3(10) 6 .
O11 Cu2 N2 N1 103.3(7) . .
O11 Cu2 N2 N1 103.7(7) 6 .
Cu3 Cu2 N2 N1 58.0(7) . .
O6 Cu1 N4 C10 10.4(12) . .
O1 Cu1 N4 C10 -171.1(11) . .
O2 Cu1 N4 C10 105.3(13) . .
O3 Cu1 N4 C10 105.5(12) 5_565 .
N1 Cu1 N4 C10 -78.6(12) . .
Cu1 Cu1 N4 C10 152.3(11) 6 .
O6 Cu1 N4 N5 174.9(7) . .
O1 Cu1 N4 N5 -6.6(7) . .
O2 Cu1 N4 N5 -90.1(10) . .
O3 Cu1 N4 N5 -90.0(8) 5_565 .
N1 Cu1 N4 N5 85.9(7) . .
Cu1 Cu1 N4 N5 -43.2(8) 6 .
C10 N4 N5 C11 0.0(11) . .
Cu1 N4 N5 C11 -168.7(7) . .
C10 N4 N5 Cu3 -174.7(8) . .
Cu1 N4 N5 Cu3 16.6(9) . .
O8 Cu3 N5 C11 -6.2(10) . .
O1 Cu3 N5 C11 169.7(10) . .
N5 Cu3 N5 C11 -94.0(11) 6 .
O11 Cu3 N5 C11 83.9(10) . .
O11 Cu3 N5 C11 83.5(10) 6 .
Cu2 Cu3 N5 C11 130.2(9) . .
O8 Cu3 N5 N4 166.8(7) . .
O1 Cu3 N5 N4 -17.3(7) . .
N5 Cu3 N5 N4 79.0(9) 6 .
O11 Cu3 N5 N4 -103.1(7) . .
O11 Cu3 N5 N4 -103.5(8) 6 .
N2 N1 C1 N3 1.9(11) . .
Cu1 N1 C1 N3 -169.9(7) . .
C2 N3 C1 N1 -1.5(11) . .
C3 N3 C1 N1 179.6(9) . .
N1 N2 C2 N3 0.6(11) . .
Cu2 N2 C2 N3 -169.8(7) . .
C1 N3 C2 N2 0.4(11) . .
C3 N3 C2 N2 179.4(9) . .
C2 N3 C3 C9 125.0(11) . .
C1 N3 C3 C9 -56.2(12) . .
C2 N3 C3 C8 4.9(13) . .
C1 N3 C3 C8 -176.4(9) . .
C2 N3 C3 C4 -116.5(10) . .
C1 N3 C3 C4 62.2(12) . .
N3 C3 C4 C5 -178.1(8) . .
C9 C3 C4 C5 -61.0(11) . .
C8 C3 C4 C5 60.5(11) . .
C3 C4 C5 C4 59.7(13) . 6_556
C3 C4 C5 C6 -58.8(11) . .
C4 C5 C6 C7 59.3(8) . .
C4 C5 C6 C7 -59.3(8) 6_556 .
C5 C6 C7 C8 -60.9(8) . .
C5 C6 C7 C8 60.9(8) . 6_556
C6 C7 C8 C3 60.9(12) . .
C8 C7 C8 C3 -61.3(13) 6_556 .
N3 C3 C8 C7 179.7(8) . .
C9 C3 C8 C7 61.1(10) . .
C4 C3 C8 C7 -60.1(11) . .
N3 C3 C9 C3 178.8(7) . 6_556
C8 C3 C9 C3 -60.8(12) . 6_556
C4 C3 C9 C3 61.0(13) . 6_556
N5 N4 C10 N6 0.1(12) . .
Cu1 N4 C10 N6 165.8(8) . .
C11 N6 C10 N4 -0.1(13) . .
C12 N6 C10 N4 179.1(9) . .
N4 N5 C11 N6 -0.1(11) . .
Cu3 N5 C11 N6 173.5(7) . .
C10 N6 C11 N5 0.1(12) . .
C12 N6 C11 N5 -179.1(9) . .
C11 N6 C12 C18 -126.9(11) . .
C10 N6 C12 C18 54.0(13) . .
C11 N6 C12 C13 114.5(11) . .
C10 N6 C12 C13 -64.5(13) . .
C11 N6 C12 C17 -5.9(14) . .
C10 N6 C12 C17 175.1(10) . .
N6 C12 C13 C14 179.0(10) . .
C18 C12 C13 C14 61.2(12) . .
C17 C12 C13 C14 -60.5(12) . .
C12 C13 C14 C13 -61.5(15) . 6_556
C12 C13 C14 C15 59.4(13) . .
C13 C14 C15 C16 60.0(9) 6_556 .
C13 C14 C15 C16 -60.0(9) . .
C14 C15 C16 C17 -61.5(8) . 6_556
C14 C15 C16 C17 61.5(8) . .
N6 C12 C17 C16 -177.9(9) . .
C18 C12 C17 C16 -58.6(11) . .
C13 C12 C17 C16 62.2(11) . .
C17 C16 C17 C12 58.4(14) 6_556 .
C15 C16 C17 C12 -62.4(12) . .
N6 C12 C18 C12 -179.1(6) . 6_556
C13 C12 C18 C12 -60.7(13) . 6_556
C17 C12 C18 C12 60.5(13) . 6_556
