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#$Date: 2016-08-07 12:21:30 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039120.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_7039120
loop_
_publ_author_name
'Bridonneau, N.'
'Chamoreau, L.-M.'
'Gontard, G.'
'Cantin, J.-L.'
'von Bardeleben, J.'
'Marvaud, V.'
_publ_section_title
;
 A high-nuclearity metal-cyanide cluster [Mo6Cu14] with photomagnetic
 properties.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9412
_journal_page_last               9418
_journal_paper_doi               10.1039/c6dt00743k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C60 H84 Cu4 Mo3 N36, 0.5(Cl O4), 38.5(O)'
_chemical_formula_sum            'C60 H84 Cl0.5 Cu4 Mo3 N36 O40.5'
_chemical_formula_weight         2517.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_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-2014/7
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.5532(15)
_cell_length_b                   16.9349(7)
_cell_length_c                   27.2581(11)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.19
_cell_volume                     15488.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            111283
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         0.962
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5082
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.917
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         20401
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1007P)²+182.2543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2902
_refine_ls_wR_factor_ref         0.3113
_reflns_number_gt                15704
_reflns_number_total             20401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00743k2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7039119--7039120.cif.'
_cod_original_formula_sum        'C60 H84 Cl0.50 Cu4 Mo3 N36 O40.50'
_cod_database_code               7039120
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.35157(2) 0.88788(4) 0.64917(2) 0.02533(15) Uani 1 1 d . . . . .
Mo2 Mo 0.28212(3) 0.49582(5) 0.5000 0.02592(19) Uani 1 2 d S T P . .
Cu1 Cu 0.25585(3) 0.64703(6) 0.66442(3) 0.0339(2) Uani 1 1 d . . . . .
Cu2 Cu 0.40255(3) 0.70314(6) 0.5000 0.0229(2) Uani 1 2 d S T P K .
Cu3 Cu 0.33202(4) 1.07813(7) 0.5000 0.0310(3) Uani 1 2 d S T P L .
Cl1 Cl 0.2455(3) 0.8101(7) 0.5000 0.096(3) Uani 0.5 2 d DS TU P A 1
O1 O 0.2855(5) 0.7827(14) 0.5000 0.074(6) Uani 0.5 2 d DS TU P A 1
O2 O 0.2369(6) 0.8567(12) 0.4563(5) 0.111(7) Uani 0.5 1 d D U P A 1
O3 O 0.2194(7) 0.7420(13) 0.5000 0.087(7) Uani 0.5 2 d DS TU P A 1
O4A O 0.2226(12) 1.0635(18) 0.5000 0.119(12) Uani 0.5 2 d S T P B 1
O5A O 0.1609(12) 0.7522(17) 0.3785(12) 0.178(16) Uani 0.5 1 d . . P C 1
O4B O 0.2103(10) 0.950(2) 0.5000 0.120(12) Uani 0.5 2 d S T P D 2
O5B O 0.1833(6) 0.8044(13) 0.4502(8) 0.094(6) Uani 0.5 1 d . . P E 2
O6 O 0.5245(2) 0.8989(4) 0.6148(4) 0.076(3) Uani 1 1 d . . . . .
O7 O 0.5454(3) 0.7559(6) 0.6516(4) 0.082(3) Uani 1 1 d . . . . .
O8 O 0.4875(3) 0.6839(8) 0.7079(5) 0.111(4) Uani 1 1 d . . . . .
O9 O 0.3914(3) 0.2240(6) 0.7090(5) 0.120(5) Uani 1 1 d . . . . .
O10 O 0.1610(10) 0.3553(14) 0.5000 0.188(12) Uani 1 2 d S T P . .
O11 O 0.1820(6) 1.0093(15) 0.6471(8) 0.270(15) Uani 1 1 d . . . . .
O12 O 0.1852(6) 0.2946(9) 0.6416(4) 0.168(8) Uani 1 1 d . . . . .
O13A O 0.5000 0.5000 0.8310(9) 0.166(9) Uani 1 2 d S T P F 1
O14B O 0.5012(9) 0.632(2) 0.8011(7) 0.321(19) Uani 1 1 d . . . G 2
O15 O 0.4123(5) 0.6627(13) 0.7904(6) 0.184(8) Uani 1 1 d . . . . .
O16 O 0.5684(5) 0.6241(9) 0.5963(11) 0.213(11) Uani 1 1 d . . . . .
O17 O 0.1460(6) 0.1576(9) 0.6314(7) 0.162(7) Uani 1 1 d . . . . .
O18 O 0.3451(8) 0.3514(11) 0.6838(13) 0.299(18) Uani 1 1 d . . . . .
O19 O 0.4298(6) 0.3641(11) 0.5000 0.25(2) Uani 1 2 d S T P . .
O20 O 0.5276(7) 0.5532(12) 0.6710(10) 0.247(13) Uani 1 1 d . . . . .
O21 O 0.3731(7) 0.4206(14) 0.7776(11) 0.253(13) Uani 1 1 d . . . . .
O22A O 0.5000 1.0000 0.8350(12) 0.101(10) Uani 0.5 2 d S T P H 1
O23 O 0.4418(7) 0.5066(14) 0.7647(13) 0.281(15) Uani 1 1 d . . . . .
O24A O 0.5103(17) 0.901(2) 0.7510(12) 0.26(3) Uani 0.5 1 d . . P I 1
O24B O 0.459(2) 0.938(3) 0.7761(14) 0.32(4) Uani 0.5 1 d . . P J 2
O25 O 0.4029(9) 0.2769(18) 0.8034(10) 0.149(12) Uani 0.5 1 d . . P . .
O26 O 0.1066(11) 0.588(2) 0.5000 0.25(4) Uani 0.5 2 d S T P . .
O27 O 0.1251(10) 0.926(4) 0.5000 0.19(3) Uani 0.5 2 d S T P . .
N1 N 0.2872(2) 0.7419(4) 0.6498(2) 0.0372(15) Uani 1 1 d . . . . .
N2 N 0.37734(19) 0.7742(4) 0.5559(2) 0.0301(13) Uani 1 1 d . . . . .
N3 N 0.3338(2) 0.9966(4) 0.5514(2) 0.0327(14) Uani 1 1 d . . . . .
N4 N 0.2616(2) 0.9666(5) 0.6613(3) 0.051(2) Uani 1 1 d . . . . .
N5 N 0.4095(3) 0.7494(5) 0.6967(3) 0.053(2) Uani 1 1 d . . . . .
N6 N 0.4432(2) 0.9409(5) 0.6216(3) 0.052(2) Uani 1 1 d . . . . .
N7 N 0.3694(3) 1.0697(5) 0.6877(3) 0.056(2) Uani 1 1 d . . . . .
N8 N 0.3340(3) 0.8708(6) 0.7683(3) 0.054(2) Uani 1 1 d . . . . .
N9 N 0.3549(3) 0.6287(5) 0.5000 0.0271(17) Uani 1 2 d S T P . .
N10 N 0.2656(2) 0.6049(4) 0.5976(3) 0.0351(14) Uani 1 1 d . . . . .
N11 N 0.1872(4) 0.5462(7) 0.5000 0.053(3) Uani 1 2 d S T P . .
N12 N 0.3505(3) 0.4196(5) 0.5733(4) 0.068(3) Uani 1 1 d . . . . .
N13 N 0.2377(3) 0.3684(4) 0.5735(3) 0.050(2) Uani 1 1 d . . . . .
N14 N 0.2994(2) 0.5814(5) 0.7075(3) 0.0486(19) Uani 1 1 d . . . . .
N15 N 0.2377(3) 0.6919(5) 0.7313(3) 0.050(2) Uani 1 1 d . . . . .
N16 N 0.2188(2) 0.5542(4) 0.6807(3) 0.0426(17) Uani 1 1 d . . . . .
N17 N 0.4567(3) 0.7678(6) 0.5000 0.042(2) Uani 1 2 d S T P . .
N18 N 0.4356(2) 0.6297(4) 0.5525(3) 0.0414(16) Uani 1 1 d . U . . .
N19 N 0.3939(4) 1.1156(6) 0.5000 0.050(2) Uani 1 2 d S TU P . .
N20 N 0.3239(3) 1.1664(5) 0.5509(4) 0.059(2) Uani 1 1 d . U . . .
C1 C 0.3097(2) 0.7925(5) 0.6480(3) 0.0297(15) Uani 1 1 d . . . . .
C2 C 0.3677(2) 0.8133(4) 0.5876(3) 0.0249(13) Uani 1 1 d . . . . .
C3 C 0.3398(2) 0.9565(4) 0.5843(3) 0.0282(15) Uani 1 1 d . . . . .
C4 C 0.2925(2) 0.9390(5) 0.6575(3) 0.0344(16) Uani 1 1 d . . . . .
C5 C 0.3892(2) 0.7973(5) 0.6801(3) 0.0368(17) Uani 1 1 d . . . . .
C6 C 0.4119(2) 0.9215(5) 0.6319(3) 0.0344(16) Uani 1 1 d . . . . .
C7 C 0.3633(3) 1.0057(5) 0.6757(3) 0.0369(18) Uani 1 1 d . . . . .
C8 C 0.3401(3) 0.8786(5) 0.7273(3) 0.0365(17) Uani 1 1 d . . . . .
C9 C 0.3289(3) 0.5839(5) 0.5000 0.0258(19) Uani 1 2 d S T P . .
C10 C 0.2722(2) 0.5691(4) 0.5634(3) 0.0268(14) Uani 1 1 d . . . . .
C11 C 0.2205(4) 0.5296(6) 0.5000 0.036(2) Uani 1 2 d S T P . .
C12 C 0.3264(3) 0.4446(5) 0.5486(4) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.2540(3) 0.4116(4) 0.5483(3) 0.0389(18) Uani 1 1 d . . . . .
C14 C 0.3383(3) 0.5712(7) 0.6820(4) 0.059(3) Uani 1 1 d . . . . .
H14A H 0.3494 0.6231 0.6740 0.088 Uiso 1 1 calc R U . . .
H14B H 0.3568 0.5428 0.7035 0.088 Uiso 1 1 calc R U . . .
H14C H 0.3343 0.5409 0.6518 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3040(4) 0.6364(9) 0.7503(4) 0.073(4) Uani 1 1 d . . . . .
H15A H 0.3190 0.6094 0.7768 0.088 Uiso 1 1 calc R U . . .
H15B H 0.3197 0.6832 0.7401 0.088 Uiso 1 1 calc R U . . .
C16 C 0.2645(4) 0.6628(8) 0.7696(4) 0.068(3) Uani 1 1 d . . . . .
H16A H 0.2516 0.6179 0.7867 0.082 Uiso 1 1 calc R U . . .
H16B H 0.2687 0.7052 0.7941 0.082 Uiso 1 1 calc R U . . .
C17 C 0.2341(4) 0.7795(7) 0.7335(5) 0.068(3) Uani 1 1 d . . . . .
H17A H 0.2161 0.7977 0.7076 0.101 Uiso 1 1 calc R U . . .
H17B H 0.2235 0.7950 0.7656 0.101 Uiso 1 1 calc R U . . .
H17C H 0.2605 0.8033 0.7289 0.101 Uiso 1 1 calc R U . . .
C18 C 0.1971(4) 0.6582(7) 0.7374(4) 0.064(3) Uani 1 1 d . . . . .
H18A H 0.1878 0.6673 0.7714 0.076 Uiso 1 1 calc R U . . .
H18B H 0.1784 0.6854 0.7149 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1966(3) 0.5722(7) 0.7268(4) 0.057(3) Uani 1 1 d . . . . .
H19A H 0.1687 0.5539 0.7236 0.069 Uiso 1 1 calc R U . . .
H19B H 0.2090 0.5433 0.7545 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1895(3) 0.5345(6) 0.6413(4) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.2038 0.5226 0.6108 0.078 Uiso 1 1 calc R U . . .
H20B H 0.1738 0.4884 0.6512 0.078 Uiso 1 1 calc R U . . .
H20C H 0.1717 0.5796 0.6359 0.078 Uiso 1 1 calc R U . . .
C21 C 0.2469(3) 0.4861(6) 0.6874(4) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.2321 0.4408 0.7014 0.064 Uiso 1 1 calc R U . . .
H21B H 0.2573 0.4699 0.6550 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2811(3) 0.5062(7) 0.7205(5) 0.066(3) Uani 1 1 d . . . . .
H22A H 0.2715 0.5088 0.7549 0.079 Uiso 1 1 calc R U . . .
H22B H 0.3014 0.4639 0.7185 0.079 Uiso 1 1 calc R U . . .
C23 C 0.4497(4) 0.8539(6) 0.5000 0.040(3) Uani 1 2 d S T P K .
H23A H 0.4754 0.8815 0.5000 0.060 Uiso 1 2 d R U P . .
H23B H 0.4346 0.8686 0.5294 0.060 Uiso 1 1 d R U . . .
C24A C 0.4718(6) 0.7490(13) 0.5571(8) 0.043(4) Uani 0.5 1 d . . P K 1
H24A H 0.4987 0.7714 0.5623 0.052 Uiso 0.5 1 calc R U P K 1
H24B H 0.4534 0.7738 0.5808 0.052 Uiso 0.5 1 calc R U P K 1
C25A C 0.4727(6) 0.6617(14) 0.5649(8) 0.044(4) Uani 0.5 1 d . . P K 1
H25A H 0.4938 0.6378 0.5442 0.052 Uiso 0.5 1 calc R U P K 1
H25B H 0.4789 0.6500 0.5996 0.052 Uiso 0.5 1 calc R U P K 1
C24B C 0.4842(6) 0.7404(10) 0.5333(8) 0.036(4) Uani 0.5 1 d . . P K 2
H24C H 0.4993 0.7852 0.5474 0.043 Uiso 0.5 1 calc R U P K 2
H24D H 0.5033 0.7045 0.5168 0.043 Uiso 0.5 1 calc R U P K 2
C25B C 0.4626(6) 0.6974(13) 0.5729(8) 0.039(4) Uani 0.5 1 d . . P K 2
H25C H 0.4459 0.7352 0.5914 0.047 Uiso 0.5 1 calc R U P K 2
H25D H 0.4823 0.6746 0.5960 0.047 Uiso 0.5 1 calc R U P K 2
C26 C 0.4110(3) 0.6047(6) 0.5946(4) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.4270 0.5721 0.6168 0.083 Uiso 1 1 d R U . . .
H26B H 0.3883 0.5740 0.5825 0.083 Uiso 1 1 d R U . . .
H26C H 0.4014 0.6514 0.6122 0.083 Uiso 1 1 d R U . . .
C27A C 0.4407(6) 0.5530(9) 0.5220(8) 0.040(4) Uani 0.5 1 d . U P K .
H27A H 0.4582 0.5158 0.5400 0.048 Uiso 0.5 1 calc R U P . .
H27B H 0.4144 0.5274 0.5176 0.048 Uiso 0.5 1 calc R U P . .
C27B C 0.4588(6) 0.5710(11) 0.5280(8) 0.044(4) Uani 0.5 1 d . U P K .
H27C H 0.4595 0.5222 0.5480 0.053 Uiso 0.5 1 calc R U P . .
H27D H 0.4865 0.5901 0.5238 0.053 Uiso 0.5 1 calc R U P . .
C28 C 0.4227(4) 1.0515(8) 0.5000 0.049(3) Uani 1 2 d S TU P L .
H28A H 0.4497 1.0733 0.5000 0.073 Uiso 1 2 d R U P . .
H28B H 0.4188 1.0190 0.5294 0.073 Uiso 1 1 d R U . . .
C29A C 0.3935(8) 1.1498(12) 0.5565(10) 0.057(4) Uani 0.5 1 d . U P L 1
H29A H 0.3934 1.1048 0.5797 0.069 Uiso 0.5 1 calc R U P L 1
H29B H 0.4182 1.1805 0.5623 0.069 Uiso 0.5 1 calc R U P L 1
C30A C 0.3583(8) 1.2012(14) 0.5667(10) 0.061(4) Uani 0.5 1 d . U P L 1
H30A H 0.3565 1.2113 0.6024 0.073 Uiso 0.5 1 calc R U P L 1
H30B H 0.3618 1.2525 0.5499 0.073 Uiso 0.5 1 calc R U P L 1
C29B C 0.4004(7) 1.1790(12) 0.5307(9) 0.056(4) Uani 0.5 1 d . U P L 2
H29C H 0.3958 1.2294 0.5132 0.067 Uiso 0.5 1 calc R U P L 2
H29D H 0.4281 1.1785 0.5433 0.067 Uiso 0.5 1 calc R U P L 2
C30B C 0.3713(8) 1.1695(12) 0.5717(9) 0.057(4) Uani 0.5 1 d . U P L 2
H30C H 0.3742 1.2142 0.5948 0.069 Uiso 0.5 1 calc R U P L 2
H30D H 0.3773 1.1202 0.5897 0.069 Uiso 0.5 1 calc R U P L 2
C31 C 0.2978(4) 1.1457(7) 0.5933(5) 0.071(3) Uani 1 1 d . U . . .
H31A H 0.2959 1.1916 0.6151 0.107 Uiso 1 1 d R U . . .
H31B H 0.3096 1.1013 0.6113 0.107 Uiso 1 1 d R U . . .
H31C H 0.2712 1.1312 0.5818 0.107 Uiso 1 1 d R U . . .
C32A C 0.2962(8) 1.2260(11) 0.5180(8) 0.062(4) Uani 0.5 1 d . U P L .
H32A H 0.2696 1.2023 0.5132 0.074 Uiso 0.5 1 calc R U P . .
H32B H 0.2928 1.2767 0.5355 0.074 Uiso 0.5 1 calc R U P . .
C32B C 0.3149(8) 1.2399(11) 0.5294(9) 0.062(4) Uani 0.5 1 d . U P L .
H32C H 0.3396 1.2712 0.5251 0.074 Uiso 0.5 1 calc R U P . .
H32D H 0.2966 1.2700 0.5509 0.074 Uiso 0.5 1 calc R U 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'
Cl Cl 0.1484 0.1585 '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
C1 Mo1 C3 105.9(3) . .
C1 Mo1 C6 144.3(3) . .
C3 Mo1 C6 81.4(3) . .
C1 Mo1 C5 81.6(3) . .
C3 Mo1 C5 144.3(3) . .
C6 Mo1 C5 74.0(3) . .
C1 Mo1 C7 145.3(3) . .
C3 Mo1 C7 79.0(3) . .
C6 Mo1 C7 70.0(3) . .
C5 Mo1 C7 114.8(3) . .
C1 Mo1 C2 73.3(3) . .
C3 Mo1 C2 74.0(3) . .
C6 Mo1 C2 75.5(3) . .
C5 Mo1 C2 75.1(3) . .
C7 Mo1 C2 138.8(3) . .
C1 Mo1 C8 81.0(3) . .
C3 Mo1 C8 144.4(3) . .
C6 Mo1 C8 113.6(3) . .
C5 Mo1 C8 70.6(3) . .
C7 Mo1 C8 76.8(3) . .
C2 Mo1 C8 139.6(3) . .
C1 Mo1 C4 72.7(3) . .
C3 Mo1 C4 72.8(3) . .
C6 Mo1 C4 140.7(3) . .
C5 Mo1 C4 140.8(3) . .
C7 Mo1 C4 76.3(3) . .
C2 Mo1 C4 122.7(3) . .
C8 Mo1 C4 76.4(3) . .
C11 Mo2 C10 72.4(3) . .
C11 Mo2 C10 72.4(3) . 6_556
C10 Mo2 C10 106.7(4) . 6_556
C11 Mo2 C13 75.8(3) . 6_556
C10 Mo2 C13 143.4(3) . 6_556
C10 Mo2 C13 79.8(3) 6_556 6_556
C11 Mo2 C13 75.8(3) . .
C10 Mo2 C13 79.8(3) . .
C10 Mo2 C13 143.4(3) 6_556 .
C13 Mo2 C13 75.2(5) 6_556 .
C11 Mo2 C9 121.0(4) . .
C10 Mo2 C9 73.4(2) . .
C10 Mo2 C9 73.4(2) 6_556 .
C13 Mo2 C9 140.5(3) 6_556 .
C13 Mo2 C9 140.5(3) . .
C11 Mo2 C12 140.0(3) . .
C10 Mo2 C12 81.2(3) . .
C10 Mo2 C12 145.6(3) 6_556 .
C13 Mo2 C12 114.1(3) 6_556 .
C13 Mo2 C12 70.3(3) . .
C9 Mo2 C12 77.2(3) . .
C11 Mo2 C12 140.0(3) . 6_556
C10 Mo2 C12 145.6(3) . 6_556
C10 Mo2 C12 81.2(3) 6_556 6_556
C13 Mo2 C12 70.3(3) 6_556 6_556
C13 Mo2 C12 114.1(3) . 6_556
C9 Mo2 C12 77.2(3) . 6_556
C12 Mo2 C12 75.2(5) . 6_556
N1 Cu1 N10 91.1(3) . .
N1 Cu1 N16 174.9(3) . .
N10 Cu1 N16 91.4(3) . .
N1 Cu1 N15 92.1(3) . .
N10 Cu1 N15 172.3(3) . .
N16 Cu1 N15 84.9(3) . .
N1 Cu1 N14 99.6(3) . .
N10 Cu1 N14 101.6(3) . .
N16 Cu1 N14 84.2(3) . .
N15 Cu1 N14 84.9(4) . .
N9 Cu2 N2 92.2(2) . 6_556
N9 Cu2 N2 92.2(2) . .
N2 Cu2 N2 92.0(4) 6_556 .
N9 Cu2 N17 172.8(4) . .
N2 Cu2 N17 92.8(3) 6_556 .
N2 Cu2 N17 92.8(3) . .
N9 Cu2 N18 92.7(3) . .
N2 Cu2 N18 172.8(3) 6_556 .
N2 Cu2 N18 93.2(3) . .
N17 Cu2 N18 81.9(3) . .
N9 Cu2 N18 92.7(3) . 6_556
N2 Cu2 N18 93.2(3) 6_556 6_556
N2 Cu2 N18 172.8(3) . 6_556
N17 Cu2 N18 81.9(3) . 6_556
N18 Cu2 N18 81.2(4) . 6_556
N3 Cu3 N3 90.7(4) 6_556 .
N3 Cu3 N20 173.6(4) 6_556 .
N3 Cu3 N20 91.9(3) . .
N3 Cu3 N20 91.9(3) 6_556 6_556
N3 Cu3 N20 173.6(4) . 6_556
N20 Cu3 N20 84.8(5) . 6_556
N3 Cu3 N19 100.2(3) 6_556 .
N3 Cu3 N19 100.2(3) . .
N20 Cu3 N19 85.0(4) . .
N20 Cu3 N19 85.0(4) 6_556 .
O1 Cl1 O3 108.1(15) . .
O1 Cl1 O2 111.3(10) . 6_556
O3 Cl1 O2 108.2(11) . 6_556
O1 Cl1 O2 111.3(10) . .
O3 Cl1 O2 108.2(11) . .
O2 Cl1 O2 109.6(17) 6_556 .
C1 N1 Cu1 167.8(7) . .
C2 N2 Cu2 173.0(6) . .
C3 N3 Cu3 168.7(7) . .
C9 N9 Cu2 177.2(8) . .
C10 N10 Cu1 168.4(6) . .
C22 N14 C14 112.4(9) . .
C22 N14 C15 113.3(9) . .
C14 N14 C15 110.0(9) . .
C22 N14 Cu1 107.2(7) . .
C14 N14 Cu1 113.3(6) . .
C15 N14 Cu1 99.9(7) . .
C16 N15 C18 110.7(9) . .
C16 N15 C17 110.8(9) . .
C18 N15 C17 107.8(9) . .
C16 N15 Cu1 108.9(7) . .
C18 N15 Cu1 103.1(6) . .
C17 N15 Cu1 115.2(6) . .
C19 N16 C20 109.0(8) . .
C19 N16 C21 111.5(8) . .
C20 N16 C21 109.2(8) . .
C19 N16 Cu1 109.2(6) . .
C20 N16 Cu1 114.4(6) . .
C21 N16 Cu1 103.5(5) . .
C24B N17 C24B 83(2) . 6_556
C24B N17 C23 116.0(10) . .
C24B N17 C23 116.0(10) 6_556 .
C23 N17 C24A 103.7(9) . .
C23 N17 C24A 103.7(9) . 6_556
C24A N17 C24A 137.9(17) . 6_556
C24B N17 Cu2 113.7(9) . .
C24B N17 Cu2 113.7(9) 6_556 .
C23 N17 Cu2 112.0(8) . .
C24A N17 Cu2 99.4(9) . .
C24A N17 Cu2 99.4(9) 6_556 .
C25A N18 C27B 84.2(14) . .
C25A N18 C26 114.9(11) . .
C27B N18 C26 117.9(11) . .
C25A N18 C27A 110.8(14) . .
C27B N18 C27A 26.7(9) . .
C26 N18 C27A 103.7(9) . .
C27B N18 C25B 111.3(13) . .
C26 N18 C25B 104.9(10) . .
C27A N18 C25B 137.8(12) . .
C25A N18 Cu2 112.8(9) . .
C27B N18 Cu2 111.4(10) . .
C26 N18 Cu2 112.7(6) . .
C27A N18 Cu2 100.5(9) . .
C25B N18 Cu2 96.3(9) . .
C29B N19 C29B 75(2) . 6_556
C29B N19 C28 118.5(13) . .
C29B N19 C28 118.5(13) 6_556 .
C28 N19 C29A 105.5(9) . 6_556
C28 N19 C29A 105.5(9) . .
C29A N19 C29A 138.8(17) 6_556 .
C29B N19 Cu3 112.3(12) . .
C29B N19 Cu3 112.3(12) 6_556 .
C28 N19 Cu3 114.6(8) . .
C29A N19 Cu3 95.5(10) 6_556 .
C29A N19 Cu3 95.5(10) . .
C30A N20 C32B 86.1(16) . .
C30A N20 C31 110.7(14) . .
C32B N20 C31 113.8(13) . .
C30A N20 C32A 112.7(15) . .
C32B N20 C32A 26.7(11) . .
C31 N20 C32A 103.6(12) . .
C32B N20 C30B 108.3(14) . .
C31 N20 C30B 107.5(12) . .
C32A N20 C30B 134.2(13) . .
C30A N20 Cu3 114.5(11) . .
C32B N20 Cu3 112.9(11) . .
C31 N20 Cu3 115.5(7) . .
C32A N20 Cu3 98.8(8) . .
C30B N20 Cu3 97.2(9) . .
N1 C1 Mo1 176.7(6) . .
N2 C2 Mo1 177.8(6) . .
N3 C3 Mo1 176.2(6) . .
N4 C4 Mo1 178.9(8) . .
N5 C5 Mo1 179.5(9) . .
N6 C6 Mo1 177.7(9) . .
N7 C7 Mo1 177.0(8) . .
N8 C8 Mo1 177.6(8) . .
N9 C9 Mo2 177.5(8) . .
N10 C10 Mo2 176.5(6) . .
N11 C11 Mo2 178.7(10) . .
N12 C12 Mo2 177.7(9) . .
N13 C13 Mo2 177.3(8) . .
C16 C15 N14 111.4(10) . .
N15 C16 C15 113.2(9) . .
C19 C18 N15 111.4(9) . .
C18 C19 N16 111.0(8) . .
C22 C21 N16 112.3(9) . .
N14 C22 C21 111.9(9) . .
C25A C24A N17 109.1(16) . .
N18 C25A C24A 109.3(17) . .
N17 C24B C25B 108.4(16) . .
C24B C25B N18 112.4(15) . .
C27B C27A N18 110.8(14) 6_556 .
N18 C27B C27A 110.0(16) . 6_556
C30A C29A N19 112.6(19) . .
N20 C30A C29A 111.0(18) . .
N19 C29B C30B 105.5(17) . .
C29B C30B N20 111.7(18) . .
C32B C32A N20 110(2) 6_556 .
N20 C32B C32A 108.6(15) . 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 2.142(8) .
Mo1 C3 2.154(8) .
Mo1 C6 2.154(8) .
Mo1 C5 2.158(8) .
Mo1 C7 2.159(8) .
Mo1 C2 2.169(7) .
Mo1 C8 2.171(8) .
Mo1 C4 2.175(9) .
Mo2 C11 2.146(12) .
Mo2 C10 2.154(7) .
Mo2 C10 2.154(7) 6_556
Mo2 C13 2.158(8) 6_556
Mo2 C13 2.158(8) .
Mo2 C9 2.165(10) .
Mo2 C12 2.172(9) .
Mo2 C12 2.172(9) 6_556
Cu1 N1 1.961(7) .
Cu1 N10 1.984(7) .
Cu1 N16 2.053(7) .
Cu1 N15 2.067(8) .
Cu1 N14 2.178(8) .
Cu2 N9 2.037(9) .
Cu2 N2 2.118(6) 6_556
Cu2 N2 2.119(6) .
Cu2 N17 2.120(10) .
Cu2 N18 2.196(8) .
Cu2 N18 2.196(8) 6_556
Cu3 N3 1.968(6) 6_556
Cu3 N3 1.968(6) .
Cu3 N20 2.058(8) .
Cu3 N20 2.058(8) 6_556
Cu3 N19 2.171(12) .
Cl1 O1 1.421(15) .
Cl1 O3 1.447(16) .
Cl1 O2 1.456(12) 6_556
Cl1 O2 1.456(12) .
N1 C1 1.141(10) .
N2 C2 1.135(9) .
N3 C3 1.142(10) .
N4 C4 1.143(11) .
N5 C5 1.152(11) .
N6 C6 1.136(10) .
N7 C7 1.151(11) .
N8 C8 1.144(11) .
N9 C9 1.155(13) .
N10 C10 1.133(10) .
N11 C11 1.153(16) .
N12 C12 1.132(12) .
N13 C13 1.142(11) .
N14 C22 1.457(13) .
N14 C14 1.489(13) .
N14 C15 1.503(15) .
N15 C16 1.465(15) .
N15 C18 1.486(13) .
N15 C17 1.489(14) .
N16 C19 1.491(11) .
N16 C20 1.494(12) .
N16 C21 1.501(13) .
N17 C24B 1.376(18) .
N17 C24B 1.376(18) 6_556
N17 C23 1.476(14) .
N17 C24A 1.67(2) .
N17 C24A 1.67(2) 6_556
N18 C25A 1.40(2) .
N18 C27B 1.43(2) .
N18 C26 1.476(12) .
N18 C27A 1.551(18) .
N18 C25B 1.56(2) .
N19 C29B 1.38(2) .
N19 C29B 1.38(2) 6_556
N19 C28 1.453(17) .
N19 C29A 1.64(2) 6_556
N19 C29A 1.64(2) .
N20 C30A 1.36(3) .
N20 C32B 1.41(2) .
N20 C31 1.492(15) .
N20 C32A 1.64(2) .
N20 C30B 1.69(3) .
C15 C16 1.496(18) .
C18 C19 1.484(15) .
C21 C22 1.501(16) .
C24A C25A 1.49(3) .
C24B C25B 1.49(3) .
C27A C27B 1.52(2) 6_556
C27B C27A 1.52(2) 6_556
C29A C30A 1.49(3) .
C29B C30B 1.49(3) .
C32A C32B 1.46(3) 6_556
C32B C32A 1.46(3) 6_556
