#------------------------------------------------------------------------------
#$Date: 2015-07-10 23:46:47 +0300 (Fri, 10 Jul 2015) $
#$Revision: 143404 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/04/7220450.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_7220450
loop_
_publ_author_name
'Stefańczyk, O.'
'Majcher, A. M.'
'Rams, M.'
'Nitek, W.'
'Mathonière, C.'
'Sieklucka, B.'
_publ_section_title
;
 Linking magnetic MII--[MV(CN)8] chains into 2D inorganic--organic hybrid
 materials
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4533
_journal_paper_doi               10.1039/C5CE00414D
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H74 Cu3 Mo2 N28 O10'
_chemical_formula_sum            'C50 H74 Cu3 Mo2 N28 O10'
_chemical_formula_weight         1609.87
_chemical_name_systematic
catena-((μ2-pyrazine)-hexakis(μ2-cyano)-decakis(cyano)-decakis(dimethylformamide)-tri-copper(ii)-di-molybdenum(v))
_chemical_properties_physical
'Moisture-sensitive, Heat-sensitive, Light-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2014-03-05T19:03:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                93.364(2)
_cell_angle_beta                 104.168(2)
_cell_angle_gamma                102.945(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0560(3)
_cell_length_b                   10.6970(3)
_cell_length_c                   17.4100(5)
_cell_measurement_reflns_used    7262
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1756.85(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0841837
_diffrn_orient_matrix_UB_12      -0.0046723
_diffrn_orient_matrix_UB_13      0.0433853
_diffrn_orient_matrix_UB_21      0.0223653
_diffrn_orient_matrix_UB_22      -0.0639768
_diffrn_orient_matrix_UB_23      -0.0360271
_diffrn_orient_matrix_UB_31      0.0600994
_diffrn_orient_matrix_UB_32      0.0722518
_diffrn_orient_matrix_UB_33      -0.0195092
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13838
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             821
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    27.107
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0383P)²+1.2405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                6646
_reflns_number_total             7939
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce00414d2.cif
_cod_data_source_block           CupyzMo
_cod_depositor_comments
'Adding full bibliography for 7220448--7220450.cif.'
_cod_database_code               7220450
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
Mo1 Mo 0.69930(2) 0.139394(17) 0.738481(11) 0.01267(6) Uani 1 1 d .
Cu2 Cu 1 0 1 0.01929(10) Uani 1 2 d S
Cu3 Cu 0.72409(3) 0.23042(2) 0.431452(16) 0.01417(7) Uani 1 1 d .
C1 C 0.8286(2) 0.0928(2) 0.84655(14) 0.0164(5) Uani 1 1 d .
N1 N 0.8909(2) 0.0628(2) 0.90392(12) 0.0202(4) Uani 1 1 d .
C8 C 0.7784(2) -0.0257(2) 0.71123(13) 0.0173(5) Uani 1 1 d .
N8 N 0.8160(2) -0.1156(2) 0.69675(13) 0.0235(5) Uani 1 1 d .
C3 C 0.5234(2) 0.0029(2) 0.65689(13) 0.0155(4) Uani 1 1 d .
N3 N 0.4328(2) -0.07453(19) 0.61608(11) 0.0174(4) Uani 1 1 d .
C5 C 0.5506(3) 0.0524(2) 0.80216(14) 0.0189(5) Uani 1 1 d .
N5 N 0.4710(2) 0.0058(2) 0.83573(13) 0.0276(5) Uani 1 1 d .
C7 C 0.8989(3) 0.2735(2) 0.74363(13) 0.0178(5) Uani 1 1 d .
N7 N 1.0012(2) 0.3462(2) 0.74259(13) 0.0264(5) Uani 1 1 d .
C2 C 0.7200(2) 0.1601(2) 0.61905(13) 0.0152(4) Uani 1 1 d .
N2 N 0.7335(2) 0.17246(19) 0.55600(12) 0.0199(4) Uani 1 1 d .
C4 C 0.5548(3) 0.2559(2) 0.69309(14) 0.0210(5) Uani 1 1 d .
N4 N 0.4743(3) 0.3145(2) 0.66740(14) 0.0333(6) Uani 1 1 d .
C6 C 0.7217(3) 0.2898(2) 0.83311(14) 0.0187(5) Uani 1 1 d .
N6 N 0.7346(3) 0.3675(2) 0.88411(13) 0.0272(5) Uani 1 1 d .
O1 O 1.1963(2) 0.14241(19) 0.98723(12) 0.0329(4) Uani 1 1 d .
C11 C 1.3183(3) 0.1309(3) 1.01056(16) 0.0258(5) Uani 1 1 d .
N11 N 1.4305(2) 0.2080(2) 0.99501(13) 0.0272(5) Uani 1 1 d .
C13 C 1.5733(3) 0.1918(3) 1.02495(18) 0.0329(6) Uani 1 1 d .
H13C H 1.5706 0.1176 1.0555 0.049 Uiso 1 1 calc R
H13B H 1.6328 0.27 1.0595 0.049 Uiso 1 1 calc R
H13A H 1.6127 0.177 0.98 0.049 Uiso 1 1 calc R
C12 C 1.4134(4) 0.3079(3) 0.9436(2) 0.0439(8) Uani 1 1 d .
H12B H 1.4459 0.2903 0.8963 0.066 Uiso 1 1 calc R
H12C H 1.4695 0.3919 0.9725 0.066 Uiso 1 1 calc R
H12A H 1.3134 0.3092 0.9271 0.066 Uiso 1 1 calc R
O2 O 1.0302(2) -0.13499(19) 0.92576(11) 0.0318(4) Uani 1 1 d .
C21 C 1.0504(3) -0.2408(3) 0.94278(16) 0.0276(6) Uani 1 1 d .
N21 N 1.0555(2) -0.3328(2) 0.89033(13) 0.0272(5) Uani 1 1 d .
C23 C 1.0860(3) -0.4542(3) 0.91432(17) 0.0343(7) Uani 1 1 d .
H23C H 1.1118 -0.449 0.9727 0.051 Uiso 1 1 calc R
H23B H 1.1646 -0.4697 0.8944 0.051 Uiso 1 1 calc R
H23A H 1.0019 -0.5253 0.892 0.051 Uiso 1 1 calc R
C22 C 1.0324(4) -0.3174(3) 0.80626(18) 0.0413(8) Uani 1 1 d .
H22A H 0.9966 -0.2403 0.7959 0.062 Uiso 1 1 calc R
H22B H 0.963 -0.3936 0.7745 0.062 Uiso 1 1 calc R
H22C H 1.1218 -0.3078 0.7915 0.062 Uiso 1 1 calc R
O3 O 0.85958(17) 0.13807(16) 0.40541(10) 0.0202(4) Uani 1 1 d .
C31 C 0.8300(3) 0.0809(2) 0.33522(15) 0.0202(5) Uani 1 1 d .
N31 N 0.8654(2) -0.0259(2) 0.31883(13) 0.0225(4) Uani 1 1 d .
C32 C 0.9381(3) -0.0900(3) 0.38174(18) 0.0332(6) Uani 1 1 d .
H32A H 1.039 -0.0708 0.384 0.05 Uiso 1 1 calc R
H32B H 0.8978 -0.1835 0.3704 0.05 Uiso 1 1 calc R
H32C H 0.9263 -0.0587 0.4331 0.05 Uiso 1 1 calc R
C33 C 0.8361(3) -0.0841(3) 0.23616(17) 0.0338(7) Uani 1 1 d .
H33A H 0.7802 -0.0365 0.2003 0.051 Uiso 1 1 calc R
H33C H 0.783 -0.1744 0.2306 0.051 Uiso 1 1 calc R
H33B H 0.9256 -0.0804 0.2223 0.051 Uiso 1 1 calc R
O4 O 0.68226(18) 0.30101(16) 0.29878(10) 0.0222(4) Uani 1 1 d .
C41 C 0.5553(3) 0.2943(2) 0.26691(15) 0.0218(5) Uani 1 1 d .
N41 N 0.5073(2) 0.3729(2) 0.21719(13) 0.0240(5) Uani 1 1 d .
C42 C 0.6025(3) 0.4817(3) 0.19653(18) 0.0337(6) Uani 1 1 d .
H42A H 0.7006 0.4828 0.2235 0.051 Uiso 1 1 calc R
H42C H 0.5815 0.5624 0.2135 0.051 Uiso 1 1 calc R
H42B H 0.5897 0.4729 0.1387 0.051 Uiso 1 1 calc R
C43 C 0.3561(3) 0.3582(3) 0.18365(19) 0.0360(7) Uani 1 1 d .
H43C H 0.3031 0.2819 0.2014 0.054 Uiso 1 1 calc R
H43A H 0.3342 0.3475 0.1253 0.054 Uiso 1 1 calc R
H43B H 0.3293 0.4352 0.2017 0.054 Uiso 1 1 calc R
O5 O 0.58467(18) 0.33097(16) 0.44316(10) 0.0205(4) Uani 1 1 d .
C51 C 0.4790(3) 0.2847(3) 0.46806(15) 0.0232(5) Uani 1 1 d .
C52 C 0.3442(3) 0.4272(3) 0.40153(19) 0.0339(7) Uani 1 1 d .
H52A H 0.4312 0.4597 0.3854 0.051 Uiso 1 1 calc R
H52C H 0.3221 0.4983 0.4301 0.051 Uiso 1 1 calc R
H52B H 0.266 0.3908 0.354 0.051 Uiso 1 1 calc R
C53 C 0.2455(3) 0.2701(4) 0.48574(19) 0.0417(8) Uani 1 1 d .
H53C H 0.2654 0.196 0.5129 0.063 Uiso 1 1 calc R
H53A H 0.1589 0.2414 0.442 0.063 Uiso 1 1 calc R
H53B H 0.2329 0.3348 0.5238 0.063 Uiso 1 1 calc R
N51 N 0.3638(2) 0.3271(2) 0.45366(13) 0.0277(5) Uani 1 1 d .
C9 C 0.9307(3) 0.4712(2) 0.42276(14) 0.0208(5) Uani 1 1 d .
H9 H 0.8838 0.4532 0.3674 0.025 Uiso 1 1 calc R
C10 C 0.9569(3) 0.4211(2) 0.55020(14) 0.0199(5) Uani 1 1 d .
H10 H 0.9288 0.3666 0.5875 0.024 Uiso 1 1 calc R
N9 N 0.8868(2) 0.39200(18) 0.47315(11) 0.0151(4) Uani 1 1 d .
H31 H 0.773(3) 0.111(3) 0.2898(18) 0.026(8) Uiso 1 1 d .
H11 H 1.345(3) 0.062(3) 1.0448(18) 0.025(7) Uiso 1 1 d .
H41 H 0.477(3) 0.232(3) 0.2775(18) 0.027(8) Uiso 1 1 d .
H51 H 0.472(3) 0.215(3) 0.4987(19) 0.032(8) Uiso 1 1 d .
H21 H 1.071(4) -0.264(3) 1.002(2) 0.040(9) Uiso 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 0 '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'
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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.05
0 0 -1 0.03
-1 1 0 0.11
1 1 0 0.165
1 -1 0 0.09
-1 -1 0 0.15
1 0 0 0.12
-1 0 0 0.13
0 -1 0 0.13
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
C5 Mo1 C3 70.51(9) . .
C5 Mo1 C4 87.14(9) . .
C3 Mo1 C4 76.56(9) . .
C5 Mo1 C2 141.72(8) . .
C3 Mo1 C2 72.11(8) . .
C4 Mo1 C2 76.42(9) . .
C5 Mo1 C1 75.33(9) . .
C3 Mo1 C1 124.34(8) . .
C4 Mo1 C1 143.71(9) . .
C2 Mo1 C1 135.15(9) . .
C5 Mo1 C8 99.85(9) . .
C3 Mo1 C8 73.98(9) . .
C4 Mo1 C8 145.27(9) . .
C2 Mo1 C8 77.35(9) . .
C1 Mo1 C8 70.17(8) . .
C5 Mo1 C6 76.30(9) . .
C3 Mo1 C6 135.08(9) . .
C4 Mo1 C6 72.32(9) . .
C2 Mo1 C6 128.35(8) . .
C1 Mo1 C6 72.75(9) . .
C8 Mo1 C6 142.40(9) . .
C5 Mo1 C7 147.48(9) . .
C3 Mo1 C7 142.00(8) . .
C4 Mo1 C7 100.00(9) . .
C2 Mo1 C7 70.35(8) . .
C1 Mo1 C7 80.67(9) . .
C8 Mo1 C7 92.15(9) . .
C6 Mo1 C7 75.84(9) . .
N1 Cu2 N1 180.00(8) . 2_757
N1 Cu2 O2 87.94(8) . .
N1 Cu2 O2 92.06(8) 2_757 .
N1 Cu2 O2 92.06(8) . 2_757
N1 Cu2 O2 87.94(8) 2_757 2_757
O2 Cu2 O2 180.0000(10) . 2_757
N1 Cu2 O1 87.31(8) . .
N1 Cu2 O1 92.69(8) 2_757 .
O2 Cu2 O1 90.50(8) . .
O2 Cu2 O1 89.50(8) 2_757 .
N1 Cu2 O1 92.69(8) . 2_757
N1 Cu2 O1 87.31(8) 2_757 2_757
O2 Cu2 O1 89.50(8) . 2_757
O2 Cu2 O1 90.50(8) 2_757 2_757
O1 Cu2 O1 180 . 2_757
O3 Cu3 O5 172.31(7) . .
O3 Cu3 N3 89.39(8) . 2_656
O5 Cu3 N3 90.40(8) . 2_656
O3 Cu3 N9 89.23(7) . .
O5 Cu3 N9 90.52(7) . .
N3 Cu3 N9 176.35(8) 2_656 .
O3 Cu3 N2 98.13(7) . .
O5 Cu3 N2 89.56(7) . .
N3 Cu3 N2 90.70(7) 2_656 .
N9 Cu3 N2 92.83(7) . .
O3 Cu3 O4 89.83(7) . .
O5 Cu3 O4 82.49(7) . .
N3 Cu3 O4 86.94(7) 2_656 .
N9 Cu3 O4 89.68(7) . .
N2 Cu3 O4 171.69(7) . .
N1 C1 Mo1 176.3(2) . .
C1 N1 Cu2 176.3(2) . .
N8 C8 Mo1 177.8(2) . .
N3 C3 Mo1 176.2(2) . .
C3 N3 Cu3 166.20(19) . 2_656
N5 C5 Mo1 179.7(2) . .
N7 C7 Mo1 176.4(2) . .
N2 C2 Mo1 178.8(2) . .
C2 N2 Cu3 165.7(2) . .
N4 C4 Mo1 177.7(2) . .
N6 C6 Mo1 178.6(2) . .
C11 O1 Cu2 125.17(18) . .
O1 C11 N11 124.3(2) . .
O1 C11 H11 123.2(17) . .
N11 C11 H11 112.5(17) . .
C11 N11 C12 120.7(3) . .
C11 N11 C13 122.3(2) . .
C12 N11 C13 116.9(2) . .
N11 C13 H13C 109.5 . .
N11 C13 H13B 109.5 . .
H13C C13 H13B 109.5 . .
N11 C13 H13A 109.5 . .
H13C C13 H13A 109.5 . .
H13B C13 H13A 109.5 . .
N11 C12 H12B 109.5 . .
N11 C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N11 C12 H12A 109.5 . .
H12B C12 H12A 109.5 . .
H12C C12 H12A 109.5 . .
C21 O2 Cu2 125.51(18) . .
O2 C21 N21 123.9(3) . .
O2 C21 H21 122.2(18) . .
N21 C21 H21 113.7(18) . .
C21 N21 C22 121.4(2) . .
C21 N21 C23 121.7(2) . .
C22 N21 C23 116.9(2) . .
N21 C23 H23C 109.5 . .
N21 C23 H23B 109.5 . .
H23C C23 H23B 109.5 . .
N21 C23 H23A 109.5 . .
H23C C23 H23A 109.5 . .
H23B C23 H23A 109.5 . .
N21 C22 H22A 109.5 . .
N21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C31 O3 Cu3 117.66(16) . .
O3 C31 N31 123.2(2) . .
O3 C31 H31 121.6(18) . .
N31 C31 H31 115.0(17) . .
C31 N31 C32 121.3(2) . .
C31 N31 C33 121.1(2) . .
C32 N31 C33 117.5(2) . .
N31 C32 H32A 109.5 . .
N31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N31 C33 H33A 109.5 . .
N31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
N31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
H33C C33 H33B 109.5 . .
C41 O4 Cu3 113.46(15) . .
O4 C41 N41 125.5(2) . .
O4 C41 H41 123.9(18) . .
N41 C41 H41 110.5(18) . .
C41 N41 C42 121.6(2) . .
C41 N41 C43 121.4(2) . .
C42 N41 C43 116.9(2) . .
N41 C42 H42A 109.5 . .
N41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
N41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
H42C C42 H42B 109.5 . .
N41 C43 H43C 109.5 . .
N41 C43 H43A 109.5 . .
H43C C43 H43A 109.5 . .
N41 C43 H43B 109.5 . .
H43C C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C51 O5 Cu3 122.10(17) . .
O5 C51 N51 123.9(3) . .
O5 C51 H51 124(2) . .
N51 C51 H51 112(2) . .
N51 C52 H52A 109.5 . .
N51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
N51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
H52C C52 H52B 109.5 . .
N51 C53 H53C 109.5 . .
N51 C53 H53A 109.5 . .
H53C C53 H53A 109.5 . .
N51 C53 H53B 109.5 . .
H53C C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 N51 C52 121.8(2) . .
C51 N51 C53 121.0(3) . .
C52 N51 C53 117.1(2) . .
N9 C9 C10 121.2(2) . 2_766
N9 C9 H9 119.4 . .
C10 C9 H9 119.4 2_766 .
N9 C10 C9 121.8(2) . 2_766
N9 C10 H10 119.1 . .
C9 C10 H10 119.1 2_766 .
C10 N9 C9 117.0(2) . .
C10 N9 Cu3 122.43(16) . .
C9 N9 Cu3 120.56(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C5 2.155(2) .
Mo1 C3 2.156(2) .
Mo1 C4 2.157(3) .
Mo1 C2 2.159(2) .
Mo1 C1 2.164(2) .
Mo1 C8 2.165(2) .
Mo1 C6 2.167(2) .
Mo1 C7 2.168(2) .
Cu2 N1 2.004(2) .
Cu2 N1 2.004(2) 2_757
Cu2 O2 2.0045(19) .
Cu2 O2 2.0045(19) 2_757
Cu2 O1 2.274(2) .
Cu2 O1 2.274(2) 2_757
Cu3 O3 1.9725(17) .
Cu3 O5 1.9884(17) .
Cu3 N3 1.9936(19) 2_656
Cu3 N9 2.0482(19) .
Cu3 N2 2.276(2) .
Cu3 O4 2.4401(17) .
C1 N1 1.146(3) .
C8 N8 1.147(3) .
C3 N3 1.139(3) .
N3 Cu3 1.9936(19) 2_656
C5 N5 1.147(3) .
C7 N7 1.147(3) .
C2 N2 1.150(3) .
C4 N4 1.154(3) .
C6 N6 1.143(3) .
O1 C11 1.231(3) .
C11 N11 1.336(4) .
C11 H11 1.02(3) .
N11 C12 1.447(4) .
N11 C13 1.455(4) .
C13 H13C 0.98 .
C13 H13B 0.98 .
C13 H13A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C12 H12A 0.98 .
O2 C21 1.234(3) .
C21 N21 1.322(4) .
C21 H21 1.06(3) .
N21 C22 1.450(4) .
N21 C23 1.460(4) .
C23 H23C 0.98 .
C23 H23B 0.98 .
C23 H23A 0.98 .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
O3 C31 1.268(3) .
C31 N31 1.306(3) .
C31 H31 0.97(3) .
N31 C32 1.458(4) .
N31 C33 1.467(3) .
C32 H32A 0.98 .
C32 H32B 0.98 .
C32 H32C 0.98 .
C33 H33A 0.98 .
C33 H33C 0.98 .
C33 H33B 0.98 .
O4 C41 1.245(3) .
C41 N41 1.325(3) .
C41 H41 0.97(3) .
N41 C42 1.456(3) .
N41 C43 1.457(4) .
C42 H42A 0.98 .
C42 H42C 0.98 .
C42 H42B 0.98 .
C43 H43C 0.98 .
C43 H43A 0.98 .
C43 H43B 0.98 .
O5 C51 1.256(3) .
C51 N51 1.311(4) .
C51 H51 0.94(3) .
C52 N51 1.460(4) .
C52 H52A 0.98 .
C52 H52C 0.98 .
C52 H52B 0.98 .
C53 N51 1.462(4) .
C53 H53C 0.98 .
C53 H53A 0.98 .
C53 H53B 0.98 .
C9 N9 1.338(3) .
C9 C10 1.385(3) 2_766
C9 H9 0.95 .
C10 N9 1.335(3) .
C10 C9 1.385(3) 2_766
C10 H10 0.95 .
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
O3 Cu3 N2 C2 175.8(7) .
O5 Cu3 N2 C2 -4.4(7) .
N3 Cu3 N2 C2 -94.8(7) 2_656
N9 Cu3 N2 C2 86.1(7) .
N1 Cu2 O1 C11 -153.7(2) .
N1 Cu2 O1 C11 26.3(2) 2_757
O2 Cu2 O1 C11 -65.8(2) .
O2 Cu2 O1 C11 114.2(2) 2_757
Cu2 O1 C11 N11 172.46(19) .
O1 C11 N11 C12 -4.2(4) .
O1 C11 N11 C13 179.0(3) .
N1 Cu2 O2 C21 -153.4(2) .
N1 Cu2 O2 C21 26.6(2) 2_757
O1 Cu2 O2 C21 119.3(2) .
O1 Cu2 O2 C21 -60.7(2) 2_757
Cu2 O2 C21 N21 172.8(2) .
O2 C21 N21 C22 -2.2(4) .
O2 C21 N21 C23 177.2(3) .
N3 Cu3 O3 C31 48.64(18) 2_656
N9 Cu3 O3 C31 -127.98(18) .
N2 Cu3 O3 C31 139.26(17) .
O4 Cu3 O3 C31 -38.30(17) .
Cu3 O3 C31 N31 -147.1(2) .
O3 C31 N31 C32 2.3(4) .
O3 C31 N31 C33 -176.3(2) .
O3 Cu3 O4 C41 137.87(16) .
O5 Cu3 O4 C41 -42.33(16) .
N3 Cu3 O4 C41 48.47(17) 2_656
N9 Cu3 O4 C41 -132.90(17) .
Cu3 O4 C41 N41 147.8(2) .
O4 C41 N41 C42 -2.2(4) .
O4 C41 N41 C43 -179.2(3) .
N3 Cu3 O5 C51 43.02(19) 2_656
N9 Cu3 O5 C51 -140.50(19) .
N2 Cu3 O5 C51 -47.67(19) .
O4 Cu3 O5 C51 129.89(19) .
Cu3 O5 C51 N51 -157.48(19) .
O5 C51 N51 C52 4.7(4) .
O5 C51 N51 C53 -178.9(2) .
C9 C10 N9 C9 0.4(4) 2_766
C9 C10 N9 Cu3 178.13(19) 2_766
C10 C9 N9 C10 -0.4(4) 2_766
C10 C9 N9 Cu3 -178.17(19) 2_766
O3 Cu3 N9 C10 -95.09(19) .
O5 Cu3 N9 C10 92.59(19) .
N2 Cu3 N9 C10 3.0(2) .
O4 Cu3 N9 C10 175.07(19) .
O3 Cu3 N9 C9 82.51(19) .
O5 Cu3 N9 C9 -89.81(19) .
N2 Cu3 N9 C9 -179.40(19) .
O4 Cu3 N9 C9 -7.32(19) .
