#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015119.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_7015119
loop_
_publ_author_name
'Zhang, Wen'
'Sun, Hao-Ling'
'Sato, Osamu'
_publ_section_title
;
 Synthesis, characterization, and photoresponsive properties of a
 series of Mo(IV)-Cu(II) complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2735
_journal_page_last               2743
_journal_paper_doi               10.1039/c0dt01213k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C20 H46.5 Cu2 Mo N16 O5.25'
_chemical_formula_weight         818.25
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.982(4)
_cell_length_b                   14.490(3)
_cell_length_c                   22.263(5)
_cell_measurement_reflns_used    17182
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6729(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52486
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3364
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         15078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0440
_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)+(0.0331P)²+7.8040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                13556
_reflns_number_total             15078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01213k.txt
_cod_data_source_block           2_ccdc_671019
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C20 H46.50 Cu2 Mo N16 O5.25'
_cod_database_code               7015119
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.378817(11) 0.749814(15) 0.157261(11) 0.00884(6) Uani 1 1 d . . .
Mo2 Mo 0.123419(11) 0.261365(16) 0.341967(11) 0.00935(6) Uani 1 1 d . . .
Cu1 Cu 0.168348(16) 0.93464(2) 0.124391(17) 0.01377(9) Uani 1 1 d . . .
Cu2 Cu 0.355186(16) 0.94317(2) 0.351497(15) 0.01108(8) Uani 1 1 d . . .
Cu3 Cu 0.146555(17) 0.44879(2) 0.144370(16) 0.01297(8) Uani 1 1 d . . .
Cu4 Cu 0.336328(16) 0.44450(2) 0.374900(16) 0.01364(9) Uani 1 1 d . . .
N1 N 0.11861(12) 0.87871(18) 0.05068(11) 0.0190(6) Uani 1 1 d . . .
H1A H 0.1460 0.8517 0.0277 0.023 Uiso 1 1 calc R . .
H1B H 0.0921 0.8349 0.0622 0.023 Uiso 1 1 calc R . .
N2 N 0.10110(14) 0.9149(2) 0.19425(14) 0.0303(7) Uani 1 1 d . . .
H2A H 0.0745 0.8672 0.1845 0.036 Uiso 1 1 calc R . .
H2B H 0.1229 0.9039 0.2306 0.036 Uiso 1 1 calc R . .
N3 N 0.23593(12) 1.02756(18) 0.15614(12) 0.0206(6) Uani 1 1 d . . .
H3A H 0.2351 1.0363 0.1961 0.025 Uiso 1 1 calc R . .
H3B H 0.2752 1.0077 0.1496 0.025 Uiso 1 1 calc R . .
N4 N 0.11270(13) 1.04789(18) 0.10323(13) 0.0240(6) Uani 1 1 d . . .
N5 N 0.23031(12) 0.83042(17) 0.13774(11) 0.0168(5) Uani 1 1 d . . .
N6 N 0.25742(12) 0.94873(16) 0.35195(11) 0.0155(5) Uani 1 1 d . . .
H6A H 0.2396 0.9801 0.3195 0.019 Uiso 1 1 calc R . .
H6B H 0.2409 0.8913 0.3506 0.019 Uiso 1 1 calc R . .
N7 N 0.40880(12) 1.03837(18) 0.30840(12) 0.0187(6) Uani 1 1 d . . .
H7A H 0.4509 1.0255 0.3155 0.022 Uiso 1 1 calc R . .
H7B H 0.3975 1.0375 0.2682 0.022 Uiso 1 1 calc R . .
N8 N 0.40828(12) 0.86518(16) 0.41921(11) 0.0142(5) Uani 1 1 d . . .
H8A H 0.3828 0.8239 0.4351 0.017 Uiso 1 1 calc R . .
H8B H 0.4401 0.8346 0.4038 0.017 Uiso 1 1 calc R . .
N9 N 0.35713(11) 1.04236(16) 0.41745(11) 0.0124(5) Uani 1 1 d . . .
N10 N 0.35279(12) 0.85429(18) 0.28433(12) 0.0187(6) Uani 1 1 d . . .
N11 N 0.38167(13) 0.97367(19) 0.13010(14) 0.0284(7) Uani 1 1 d . . .
N12 N 0.29139(13) 0.59146(19) 0.21665(12) 0.0227(6) Uani 1 1 d . . .
N13 N 0.44115(13) 0.54337(18) 0.13310(12) 0.0209(6) Uani 1 1 d . . .
N14 N 0.32493(12) 0.71312(19) 0.01381(12) 0.0202(6) Uani 1 1 d . . .
N15 N 0.50170(13) 0.78827(18) 0.07782(12) 0.0209(6) Uani 1 1 d . . .
N16 N 0.50274(13) 0.7328(2) 0.26175(12) 0.0224(6) Uani 1 1 d . . .
N17 N 0.09223(13) 0.36507(17) 0.07776(11) 0.0191(6) Uani 1 1 d . . .
H17A H 0.1176 0.3230 0.0625 0.023 Uiso 1 1 calc R . .
H17B H 0.0606 0.3354 0.0941 0.023 Uiso 1 1 calc R . .
N18 N 0.24203(12) 0.43973(17) 0.13565(12) 0.0188(6) Uani 1 1 d . . .
H18A H 0.2648 0.4632 0.1687 0.023 Uiso 1 1 calc R . .
H18B H 0.2532 0.3802 0.1321 0.023 Uiso 1 1 calc R . .
N19 N 0.09277(13) 0.54678(18) 0.18335(12) 0.0207(6) Uani 1 1 d . . .
H19A H 0.0507 0.5341 0.1756 0.025 Uiso 1 1 calc R . .
H19B H 0.1031 0.5480 0.2236 0.025 Uiso 1 1 calc R . .
N20 N 0.14420(12) 0.54238(16) 0.07504(11) 0.0130(5) Uani 1 1 d . . .
N21 N 0.14901(13) 0.3676(2) 0.21522(13) 0.0255(6) Uani 1 1 d . . .
N22 N 0.27099(12) 0.54645(19) 0.34315(13) 0.0227(6) Uani 1 1 d . . .
H22A H 0.2624 0.5422 0.3028 0.027 Uiso 1 1 calc R . .
H22B H 0.2341 0.5395 0.3599 0.027 Uiso 1 1 calc R . .
N23 N 0.39796(12) 0.38934(17) 0.31781(12) 0.0186(6) Uani 1 1 d . . .
H23A H 0.4213 0.3435 0.3366 0.022 Uiso 1 1 calc R . .
H23B H 0.3755 0.3661 0.2845 0.022 Uiso 1 1 calc R . .
N24 N 0.35735(13) 0.43007(18) 0.46760(12) 0.0212(6) Uani 1 1 d . . .
H24A H 0.3252 0.4529 0.4869 0.025 Uiso 1 1 calc R . .
H24B H 0.3626 0.3701 0.4775 0.025 Uiso 1 1 calc R . .
N25 N 0.40023(11) 0.55117(16) 0.38426(11) 0.0137(5) Uani 1 1 d . . .
N26 N 0.27084(13) 0.34663(19) 0.36472(12) 0.0226(6) Uani 1 1 d . . .
N27 N 0.21038(13) 0.11094(19) 0.27485(12) 0.0234(6) Uani 1 1 d . . .
N28 N 0.11301(16) 0.4833(2) 0.37221(15) 0.0354(8) Uani 1 1 d . . .
N29 N -0.00043(14) 0.2896(2) 0.42023(15) 0.0317(7) Uani 1 1 d . . .
N30 N -0.00265(15) 0.2478(2) 0.23951(14) 0.0348(8) Uani 1 1 d . . .
N31 N 0.06109(13) 0.05426(17) 0.36196(12) 0.0205(6) Uani 1 1 d . . .
N32 N 0.17901(14) 0.2203(2) 0.48476(13) 0.0259(6) Uani 1 1 d . . .
C1 C 0.08064(19) 0.9500(2) 0.01457(17) 0.0342(9) Uani 1 1 d . . .
H1C H 0.0354 0.9417 0.0186 0.041 Uiso 1 1 calc R . .
H1D H 0.0868 0.9434 -0.0278 0.041 Uiso 1 1 calc R . .
C2 C 0.10162(19) 1.0456(2) 0.03638(17) 0.0368(10) Uani 1 1 d . . .
H2C H 0.1408 1.0624 0.0196 0.044 Uiso 1 1 calc R . .
H2D H 0.0688 1.0902 0.0225 0.044 Uiso 1 1 calc R . .
C3 C 0.06502(17) 1.0018(3) 0.19498(18) 0.0369(9) Uani 1 1 d . . .
H3C H 0.0894 1.0465 0.2204 0.044 Uiso 1 1 calc R . .
H3D H 0.0247 0.9911 0.2115 0.044 Uiso 1 1 calc R . .
C4 C 0.05241(17) 1.0384(3) 0.1320(2) 0.0378(10) Uani 1 1 d . . .
H4A H 0.0235 0.9970 0.1081 0.045 Uiso 1 1 calc R . .
H4B H 0.0317 1.0982 0.1329 0.045 Uiso 1 1 calc R . .
C5 C 0.22008(17) 1.1139(2) 0.12285(17) 0.0303(8) Uani 1 1 d . . .
H5A H 0.2303 1.1082 0.0815 0.036 Uiso 1 1 calc R . .
H5B H 0.2447 1.1647 0.1419 0.036 Uiso 1 1 calc R . .
C6 C 0.14954(18) 1.1316(2) 0.12370(19) 0.0366(9) Uani 1 1 d . . .
H6C H 0.1408 1.1475 0.1643 0.044 Uiso 1 1 calc R . .
H6D H 0.1364 1.1829 0.0973 0.044 Uiso 1 1 calc R . .
C7 C 0.24381(14) 0.9959(2) 0.40832(14) 0.0185(6) Uani 1 1 d . . .
H7C H 0.2491 0.9532 0.4420 0.022 Uiso 1 1 calc R . .
H7D H 0.2001 1.0187 0.4043 0.022 Uiso 1 1 calc R . .
C8 C 0.29037(14) 1.0753(2) 0.41921(14) 0.0164(6) Uani 1 1 d . . .
H8C H 0.2805 1.1222 0.3885 0.020 Uiso 1 1 calc R . .
H8D H 0.2861 1.1029 0.4583 0.020 Uiso 1 1 calc R . .
C9 C 0.39458(16) 1.1297(2) 0.33389(15) 0.0227(7) Uani 1 1 d . . .
H9A H 0.3519 1.1497 0.3182 0.027 Uiso 1 1 calc R . .
H9B H 0.4252 1.1752 0.3230 0.027 Uiso 1 1 calc R . .
C10 C 0.39909(15) 1.1193(2) 0.40158(15) 0.0201(7) Uani 1 1 d . . .
H10A H 0.4431 1.1067 0.4175 0.024 Uiso 1 1 calc R . .
H10B H 0.3859 1.1762 0.4195 0.024 Uiso 1 1 calc R . .
C11 C 0.43479(14) 0.9313(2) 0.46585(14) 0.0164(6) Uani 1 1 d . . .
H11A H 0.4713 0.9633 0.4525 0.020 Uiso 1 1 calc R . .
H11B H 0.4488 0.8989 0.5031 0.020 Uiso 1 1 calc R . .
C12 C 0.38247(14) 0.9996(2) 0.47614(13) 0.0153(6) Uani 1 1 d . . .
H12A H 0.3481 0.9683 0.4937 0.018 Uiso 1 1 calc R . .
H12B H 0.3995 1.0471 0.5041 0.018 Uiso 1 1 calc R . .
C13 C 0.28067(14) 0.7985(2) 0.14400(13) 0.0138(6) Uani 1 1 d . . .
C14 C 0.35990(13) 0.81569(19) 0.24046(13) 0.0129(6) Uani 1 1 d . . .
C15 C 0.38394(13) 0.8953(2) 0.13934(14) 0.0158(6) Uani 1 1 d . . .
C16 C 0.32332(14) 0.6460(2) 0.19658(13) 0.0144(6) Uani 1 1 d . . .
C17 C 0.41939(14) 0.6148(2) 0.14039(13) 0.0145(6) Uani 1 1 d . . .
C18 C 0.34300(14) 0.7247(2) 0.06403(14) 0.0149(6) Uani 1 1 d . . .
C19 C 0.45999(14) 0.77497(19) 0.10649(13) 0.0136(6) Uani 1 1 d . . .
C20 C 0.46003(14) 0.7384(2) 0.22535(14) 0.0157(6) Uani 1 1 d . . .
C21 C 0.06535(15) 0.4294(2) 0.03000(14) 0.0186(6) Uani 1 1 d . . .
H21A H 0.0292 0.4625 0.0432 0.022 Uiso 1 1 calc R . .
H21B H 0.0507 0.3955 -0.0065 0.022 Uiso 1 1 calc R . .
C22 C 0.11769(15) 0.4963(2) 0.01786(13) 0.0162(6) Uani 1 1 d . . .
H22C H 0.1516 0.4634 0.0006 0.019 Uiso 1 1 calc R . .
H22D H 0.1005 0.5424 -0.0111 0.019 Uiso 1 1 calc R . .
C23 C 0.25605(15) 0.4917(2) 0.08141(15) 0.0215(7) Uani 1 1 d . . .
H23C H 0.2505 0.4519 0.0462 0.026 Uiso 1 1 calc R . .
H23D H 0.3001 0.5131 0.0865 0.026 Uiso 1 1 calc R . .
C24 C 0.21128(15) 0.5729(2) 0.07256(14) 0.0188(6) Uani 1 1 d . . .
H24C H 0.2226 0.6184 0.1039 0.023 Uiso 1 1 calc R . .
H24D H 0.2153 0.6014 0.0338 0.023 Uiso 1 1 calc R . .
C25 C 0.10786(16) 0.6364(2) 0.15632(15) 0.0232(7) Uani 1 1 d . . .
H25A H 0.1508 0.6561 0.1715 0.028 Uiso 1 1 calc R . .
H25B H 0.0777 0.6833 0.1662 0.028 Uiso 1 1 calc R . .
C26 C 0.10290(16) 0.6216(2) 0.08888(14) 0.0214(7) Uani 1 1 d . . .
H26A H 0.0587 0.6091 0.0735 0.026 Uiso 1 1 calc R . .
H26B H 0.1165 0.6769 0.0693 0.026 Uiso 1 1 calc R . .
C27 C 0.29999(16) 0.6376(2) 0.35986(16) 0.0247(7) Uani 1 1 d . . .
H27A H 0.2945 0.6522 0.4015 0.030 Uiso 1 1 calc R . .
H27B H 0.2794 0.6855 0.3342 0.030 Uiso 1 1 calc R . .
C28 C 0.37081(14) 0.6325(2) 0.35177(15) 0.0186(6) Uani 1 1 d . . .
H28A H 0.3761 0.6278 0.3091 0.022 Uiso 1 1 calc R . .
H28B H 0.3921 0.6883 0.3674 0.022 Uiso 1 1 calc R . .
C29 C 0.44044(15) 0.4640(2) 0.30119(15) 0.0203(7) Uani 1 1 d . . .
H29A H 0.4184 0.5019 0.2696 0.024 Uiso 1 1 calc R . .
H29B H 0.4784 0.4382 0.2864 0.024 Uiso 1 1 calc R . .
C30 C 0.45903(14) 0.5216(2) 0.35734(14) 0.0183(6) Uani 1 1 d . . .
H30A H 0.4863 0.4857 0.3866 0.022 Uiso 1 1 calc R . .
H30B H 0.4829 0.5755 0.3468 0.022 Uiso 1 1 calc R . .
C31 C 0.41735(16) 0.4820(2) 0.48501(14) 0.0224(7) Uani 1 1 d . . .
H31A H 0.4541 0.4459 0.4759 0.027 Uiso 1 1 calc R . .
H31B H 0.4218 0.4948 0.5280 0.027 Uiso 1 1 calc R . .
C32 C 0.41427(15) 0.5708(2) 0.44989(14) 0.0198(7) Uani 1 1 d . . .
H32A H 0.3810 0.6101 0.4631 0.024 Uiso 1 1 calc R . .
H32B H 0.4548 0.6031 0.4573 0.024 Uiso 1 1 calc R . .
C33 C 0.14170(14) 0.3306(2) 0.25956(15) 0.0191(6) Uani 1 1 d . . .
C34 C 0.22069(14) 0.3137(2) 0.35691(13) 0.0158(6) Uani 1 1 d . . .
C35 C 0.17913(14) 0.16166(19) 0.29858(13) 0.0138(6) Uani 1 1 d . . .
C36 C 0.11445(16) 0.4053(2) 0.36205(16) 0.0228(7) Uani 1 1 d . . .
C37 C 0.04252(14) 0.2803(2) 0.39315(15) 0.0182(6) Uani 1 1 d . . .
C38 C 0.04147(15) 0.2519(2) 0.27478(15) 0.0200(7) Uani 1 1 d . . .
C39 C 0.08383(14) 0.1254(2) 0.35603(14) 0.0149(6) Uani 1 1 d . . .
C40 C 0.16055(14) 0.2330(2) 0.43461(15) 0.0168(6) Uani 1 1 d . . .
O1 O 0.46615(11) 0.34532(16) 0.12921(10) 0.0252(5) Uani 1 1 d . . .
O2 O 0.61969(11) 0.64710(17) 0.31223(12) 0.0333(6) Uani 1 1 d . . .
O3 O 0.11379(11) 0.64317(16) 0.30352(10) 0.0254(5) Uani 1 1 d . . .
O4 O 0.04340(12) 0.86121(16) 0.36553(10) 0.0272(5) Uani 1 1 d . . .
O5 O 0.30778(12) 0.29452(17) 0.22216(11) 0.0299(6) Uani 1 1 d . . .
O6 O 0.16773(12) 0.79170(17) 0.36332(12) 0.0339(6) Uani 1 1 d . . .
O7 O 0.20461(12) 0.78787(18) 0.97328(11) 0.0318(6) Uani 1 1 d . . .
O8 O 0.42528(15) 0.2362(2) 0.02793(13) 0.0486(8) Uani 1 1 d . . .
O10 O 0.2649(2) 0.5492(3) 0.5195(2) 0.0288(15) Uani 0.515(7) 1 d P A 1
O10' O 0.2275(3) 0.5192(4) 0.4801(3) 0.0381(18) Uani 0.485(7) 1 d P A 2
O11 O 0.0155(4) 0.7238(4) 0.4444(3) 0.0616(19) Uani 0.50 1 d P . .
O9 O 0.29677(18) 0.2149(2) 0.56341(16) 0.0379(13) Uani 0.849(11) 1 d P B 1
O9' O 0.3246(13) 0.243(2) 0.5360(16) 0.093(12) Uani 0.151(11) 1 d P B 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
_geom_angle_publ_flag
C16 Mo1 C15 143.42(11) . . ?
C16 Mo1 C14 78.56(11) . . ?
C15 Mo1 C14 75.12(11) . . ?
C16 Mo1 C18 97.25(11) . . ?
C15 Mo1 C18 90.36(11) . . ?
C14 Mo1 C18 145.27(11) . . ?
C16 Mo1 C20 94.68(11) . . ?
C15 Mo1 C20 98.84(11) . . ?
C14 Mo1 C20 68.67(11) . . ?
C18 Mo1 C20 145.77(11) . . ?
C16 Mo1 C13 74.58(11) . . ?
C15 Mo1 C13 73.83(11) . . ?
C14 Mo1 C13 73.29(11) . . ?
C18 Mo1 C13 72.39(11) . . ?
C20 Mo1 C13 141.84(11) . . ?
C16 Mo1 C19 145.05(11) . . ?
C15 Mo1 C19 71.43(10) . . ?
C14 Mo1 C19 126.81(11) . . ?
C18 Mo1 C19 74.89(11) . . ?
C20 Mo1 C19 76.99(11) . . ?
C13 Mo1 C19 131.38(11) . . ?
C16 Mo1 C17 71.39(11) . . ?
C15 Mo1 C17 144.94(11) . . ?
C14 Mo1 C17 130.97(11) . . ?
C18 Mo1 C17 77.59(11) . . ?
C20 Mo1 C17 76.07(11) . . ?
C13 Mo1 C17 130.63(11) . . ?
C19 Mo1 C17 73.65(11) . . ?
C36 Mo2 C35 144.13(11) . . ?
C36 Mo2 C38 97.18(13) . . ?
C35 Mo2 C38 94.42(12) . . ?
C36 Mo2 C33 75.71(12) . . ?
C35 Mo2 C33 77.05(11) . . ?
C38 Mo2 C33 69.05(12) . . ?
C36 Mo2 C37 71.05(11) . . ?
C35 Mo2 C37 144.82(11) . . ?
C38 Mo2 C37 76.18(12) . . ?
C33 Mo2 C37 127.60(12) . . ?
C36 Mo2 C40 90.94(12) . . ?
C35 Mo2 C40 98.25(11) . . ?
C38 Mo2 C40 145.73(11) . . ?
C33 Mo2 C40 144.93(11) . . ?
C37 Mo2 C40 75.16(12) . . ?
C36 Mo2 C34 74.38(12) . . ?
C35 Mo2 C34 75.85(11) . . ?
C38 Mo2 C34 142.62(12) . . ?
C33 Mo2 C34 73.59(12) . . ?
C37 Mo2 C34 130.88(11) . . ?
C40 Mo2 C34 71.60(11) . . ?
C36 Mo2 C39 143.84(11) . . ?
C35 Mo2 C39 71.99(11) . . ?
C38 Mo2 C39 75.76(11) . . ?
C33 Mo2 C39 130.45(12) . . ?
C37 Mo2 C39 72.84(11) . . ?
C40 Mo2 C39 78.14(11) . . ?
C34 Mo2 C39 131.49(11) . . ?
N5 Cu1 N1 95.07(11) . . ?
N5 Cu1 N3 91.77(11) . . ?
N1 Cu1 N3 146.27(11) . . ?
N5 Cu1 N4 172.59(11) . . ?
N1 Cu1 N4 84.41(11) . . ?
N3 Cu1 N4 84.69(11) . . ?
N5 Cu1 N2 104.52(11) . . ?
N1 Cu1 N2 101.85(11) . . ?
N3 Cu1 N2 108.30(12) . . ?
N4 Cu1 N2 82.80(12) . . ?
N10 Cu2 N9 176.35(10) . . ?
N10 Cu2 N6 94.93(10) . . ?
N9 Cu2 N6 84.92(10) . . ?
N10 Cu2 N7 93.10(11) . . ?
N9 Cu2 N7 84.01(10) . . ?
N6 Cu2 N7 124.52(10) . . ?
N10 Cu2 N8 99.25(10) . . ?
N9 Cu2 N8 84.00(10) . . ?
N6 Cu2 N8 117.98(10) . . ?
N7 Cu2 N8 114.59(10) . . ?
N21 Cu3 N18 95.58(11) . . ?
N21 Cu3 N20 175.42(11) . . ?
N18 Cu3 N20 85.11(10) . . ?
N21 Cu3 N19 92.44(12) . . ?
N18 Cu3 N19 132.28(11) . . ?
N20 Cu3 N19 83.79(10) . . ?
N21 Cu3 N17 100.49(11) . . ?
N18 Cu3 N17 110.61(11) . . ?
N20 Cu3 N17 83.46(10) . . ?
N19 Cu3 N17 113.95(11) . . ?
N26 Cu4 N25 176.81(11) . . ?
N26 Cu4 N23 97.23(11) . . ?
N25 Cu4 N23 84.72(10) . . ?
N26 Cu4 N24 96.45(11) . . ?
N25 Cu4 N24 84.74(10) . . ?
N23 Cu4 N24 119.51(11) . . ?
N26 Cu4 N22 92.65(11) . . ?
N25 Cu4 N22 84.19(10) . . ?
N23 Cu4 N22 119.79(11) . . ?
N24 Cu4 N22 118.02(11) . . ?
C1 N1 Cu1 111.1(2) . . ?
C3 N2 Cu1 105.3(2) . . ?
C5 N3 Cu1 106.1(2) . . ?
C2 N4 C6 110.3(3) . . ?
C2 N4 C4 112.5(3) . . ?
C6 N4 C4 112.5(3) . . ?
C2 N4 Cu1 103.7(2) . . ?
C6 N4 Cu1 108.7(2) . . ?
C4 N4 Cu1 108.6(2) . . ?
C13 N5 Cu1 154.2(2) . . ?
C7 N6 Cu2 107.81(18) . . ?
C9 N7 Cu2 105.90(18) . . ?
C11 N8 Cu2 106.59(18) . . ?
C8 N9 C10 110.5(2) . . ?
C8 N9 C12 111.0(2) . . ?
C10 N9 C12 110.8(2) . . ?
C8 N9 Cu2 107.37(17) . . ?
C10 N9 Cu2 108.76(18) . . ?
C12 N9 Cu2 108.27(17) . . ?
C14 N10 Cu2 165.5(3) . . ?
C21 N17 Cu3 105.85(18) . . ?
C23 N18 Cu3 109.23(18) . . ?
C25 N19 Cu3 106.37(19) . . ?
C24 N20 C26 110.7(2) . . ?
C24 N20 C22 111.7(2) . . ?
C26 N20 C22 110.5(2) . . ?
C24 N20 Cu3 106.23(18) . . ?
C26 N20 Cu3 108.72(18) . . ?
C22 N20 Cu3 108.82(17) . . ?
C33 N21 Cu3 167.4(3) . . ?
C27 N22 Cu4 107.98(19) . . ?
C29 N23 Cu4 107.81(18) . . ?
C31 N24 Cu4 106.99(19) . . ?
C28 N25 C32 110.8(2) . . ?
C28 N25 C30 110.6(2) . . ?
C32 N25 C30 111.4(2) . . ?
C28 N25 Cu4 108.54(18) . . ?
C32 N25 Cu4 107.65(18) . . ?
C30 N25 Cu4 107.72(17) . . ?
C34 N26 Cu4 158.5(3) . . ?
N1 C1 C2 110.0(3) . . ?
N4 C2 C1 110.5(3) . . ?
N2 C3 C4 109.4(3) . . ?
N4 C4 C3 111.4(3) . . ?
N3 C5 C6 107.9(3) . . ?
N4 C6 C5 109.8(3) . . ?
N6 C7 C8 107.8(2) . . ?
N9 C8 C7 110.2(2) . . ?
N7 C9 C10 107.5(2) . . ?
N9 C10 C9 109.7(2) . . ?
N8 C11 C12 107.8(2) . . ?
N9 C12 C11 109.6(2) . . ?
N5 C13 Mo1 175.2(3) . . ?
N10 C14 Mo1 175.9(3) . . ?
N11 C15 Mo1 174.7(3) . . ?
N12 C16 Mo1 177.5(3) . . ?
N13 C17 Mo1 178.2(3) . . ?
N14 C18 Mo1 178.2(3) . . ?
N15 C19 Mo1 177.8(3) . . ?
N16 C20 Mo1 179.4(3) . . ?
N17 C21 C22 107.8(2) . . ?
N20 C22 C21 110.2(2) . . ?
N18 C23 C24 109.2(2) . . ?
N20 C24 C23 110.1(2) . . ?
N19 C25 C26 106.6(2) . . ?
N20 C26 C25 109.6(2) . . ?
N22 C27 C28 107.9(2) . . ?
N25 C28 C27 110.0(2) . . ?
N23 C29 C30 107.8(2) . . ?
N25 C30 C29 109.8(2) . . ?
N24 C31 C32 108.1(3) . . ?
N25 C32 C31 109.9(2) . . ?
N21 C33 Mo2 177.5(3) . . ?
N26 C34 Mo2 175.9(3) . . ?
N27 C35 Mo2 177.5(3) . . ?
N28 C36 Mo2 176.3(3) . . ?
N29 C37 Mo2 179.4(3) . . ?
N30 C38 Mo2 179.0(3) . . ?
N31 C39 Mo2 177.6(3) . . ?
N32 C40 Mo2 177.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C16 2.146(3) . ?
Mo1 C15 2.151(3) . ?
Mo1 C14 2.158(3) . ?
Mo1 C18 2.160(3) . ?
Mo1 C20 2.161(3) . ?
Mo1 C13 2.167(3) . ?
Mo1 C19 2.174(3) . ?
Mo1 C17 2.182(3) . ?
Mo2 C36 2.145(3) . ?
Mo2 C35 2.152(3) . ?
Mo2 C38 2.158(3) . ?
Mo2 C33 2.162(3) . ?
Mo2 C37 2.162(3) . ?
Mo2 C40 2.164(3) . ?
Mo2 C34 2.169(3) . ?
Mo2 C39 2.174(3) . ?
Cu1 N5 1.994(3) . ?
Cu1 N1 2.017(3) . ?
Cu1 N3 2.026(3) . ?
Cu1 N4 2.039(3) . ?
Cu1 N2 2.229(3) . ?
Cu2 N10 1.970(3) . ?
Cu2 N9 2.052(2) . ?
Cu2 N6 2.054(2) . ?
Cu2 N7 2.079(3) . ?
Cu2 N8 2.104(2) . ?
Cu3 N21 1.964(3) . ?
Cu3 N18 2.038(3) . ?
Cu3 N20 2.051(2) . ?
Cu3 N19 2.063(3) . ?
Cu3 N17 2.146(3) . ?
Cu4 N26 1.971(3) . ?
Cu4 N25 2.042(2) . ?
Cu4 N23 2.070(3) . ?
Cu4 N24 2.074(3) . ?
Cu4 N22 2.086(3) . ?
N1 C1 1.487(4) . ?
N2 C3 1.470(5) . ?
N3 C5 1.474(4) . ?
N4 C2 1.482(5) . ?
N4 C6 1.483(4) . ?
N4 C4 1.485(5) . ?
N5 C13 1.148(4) . ?
N6 C7 1.484(4) . ?
N7 C9 1.483(4) . ?
N8 C11 1.476(4) . ?
N9 C8 1.485(4) . ?
N9 C10 1.486(4) . ?
N9 C12 1.491(4) . ?
N10 C14 1.149(4) . ?
N11 C15 1.154(4) . ?
N12 C16 1.157(4) . ?
N13 C17 1.150(4) . ?
N14 C18 1.153(4) . ?
N15 C19 1.154(4) . ?
N16 C20 1.144(4) . ?
N17 C21 1.479(4) . ?
N18 C23 1.480(4) . ?
N19 C25 1.479(4) . ?
N20 C24 1.482(4) . ?
N20 C26 1.490(4) . ?
N20 C22 1.491(4) . ?
N21 C33 1.148(4) . ?
N22 C27 1.485(4) . ?
N23 C29 1.474(4) . ?
N24 C31 1.482(4) . ?
N25 C28 1.482(4) . ?
N25 C32 1.486(4) . ?
N25 C30 1.492(4) . ?
N26 C34 1.152(4) . ?
N27 C35 1.151(4) . ?
N28 C36 1.155(4) . ?
N29 C37 1.145(4) . ?
N30 C38 1.149(4) . ?
N31 C39 1.150(4) . ?
N32 C40 1.156(4) . ?
C1 C2 1.516(5) . ?
C3 C4 1.496(6) . ?
C5 C6 1.504(5) . ?
C7 C8 1.512(4) . ?
C9 C10 1.507(4) . ?
C11 C12 1.514(4) . ?
C21 C22 1.511(4) . ?
C23 C24 1.505(4) . ?
C25 C26 1.509(5) . ?
C27 C28 1.518(4) . ?
C29 C30 1.519(4) . ?
C31 C32 1.504(4) . ?
