# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1052206'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C120 H180 Cu14 N84 Mo6 , 2(Cl O4)-, 6.8(C2 H3 N), 68.8 (H2 O)'
_chemical_formula_sum            'C133.60 H338 Cl2 Cu14 Mo6 N90.80 O80.80'
_chemical_formula_weight         6046.22

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   19.1825(10)
_cell_length_b                   19.3041(10)
_cell_length_c                   19.3498(10)
_cell_angle_alpha                76.569(3)
_cell_angle_beta                 75.823(3)
_cell_angle_gamma                75.935(3)
_cell_volume                     6624.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      26.78

_exptl_crystal_description       parallelepipped
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             3114
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.480
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75398
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.405
_diffrn_reflns_theta_max         27.720
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             30033
_reflns_number_gt                21708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Data were first collected considering a rhomboedral R symetry of the
system. However, crystal structure solution was not convincing and 
ligand on copper atoms were highly disordered. We then worked 
in P-1 symetry which lead to a lower R factor and no disorder on ligands.
A second dataset was thus collected on a second sample and results are 
reported herein. We kept triclinic symetry. However, even if results are 
better than the ones of first data collection, R factors remain quite high
and so does residual density. Most of this density is located nearby 
metallic atoms. We also notice a non negligeable amount of density in 
the large solvent region. 


 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+185.4487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30033
_refine_ls_number_parameters     1522
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.1048
_refine_ls_wR_factor_ref         0.2688
_refine_ls_wR_factor_gt          0.2529
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 1.30494(4) 0.54965(4) -0.10453(4) 0.01273(16) Uani 1 1 d . . . . .
Mo2 Mo 0.89450(4) 0.80334(4) 0.05036(4) 0.01232(16) Uani 1 1 d . . . . .
Mo3 Mo 0.94440(4) 0.60823(4) -0.29602(4) 0.01326(17) Uani 1 1 d . . . . .
Cu1 Cu 1.17825(6) 0.79635(6) -0.03101(7) 0.0199(3) Uani 1 1 d . . . . .
Cu2 Cu 1.29950(7) 0.46994(8) 0.17457(7) 0.0238(3) Uani 1 1 d . . . . .
Cu3 Cu 1.22992(7) 0.57791(8) -0.35009(7) 0.0234(3) Uani 1 1 d . . . . .
Cu4 Cu 0.95857(7) 0.67158(7) 0.29633(6) 0.0205(3) Uani 1 1 d . . . . .
Cu5 Cu 0.92799(8) 0.85840(7) -0.23210(6) 0.0243(3) Uani 1 1 d . . . . .
Cu6 Cu 0.64366(7) 0.73132(6) 0.08464(7) 0.0206(3) Uani 1 1 d . . . . .
Cu7 Cu 0.93215(8) 0.55397(8) -0.02177(9) 0.0124(5) Uani 0.691(4) 1 d . . P A .
Cu7B Cu 1.0253(3) 0.5666(3) -0.0535(2) 0.0340(15) Uani 0.309(4) 1 d . . P A .
N1 N 1.2060(5) 0.6939(5) -0.0428(5) 0.028(2) Uani 1 1 d . . . . .
N2 N 1.2977(5) 0.5009(5) 0.0714(5) 0.028(2) Uani 1 1 d . . . . .
N3 N 1.2343(5) 0.5678(5) -0.2470(5) 0.0252(19) Uani 1 1 d . . . . .
N4 N 1.4469(6) 0.5812(7) -0.0554(5) 0.042(3) Uani 1 1 d . . . . .
N5 N 1.4338(5) 0.4963(6) -0.2404(5) 0.035(2) Uani 1 1 d . . . . .
N6 N 1.3490(8) 0.6997(7) -0.2114(6) 0.054(3) Uani 1 1 d . . . . .
N7 N 1.3376(5) 0.3715(5) -0.0822(5) 0.027(2) Uani 1 1 d . . . . .
N8A N 1.1445(6) 0.4976(7) -0.0337(7) 0.015(2) Uani 0.691(4) 1 d . U P A 1
N8B N 1.1275(19) 0.532(2) -0.058(2) 0.031(7) Uani 0.309(4) 1 d . U P A 2
N9 N 1.0737(5) 0.7924(5) 0.0001(5) 0.0253(19) Uani 1 1 d . . . . .
N10 N 0.9519(5) 0.7025(4) 0.1947(5) 0.0221(18) Uani 1 1 d . . . . .
N11 N 0.9239(6) 0.8389(5) -0.1279(5) 0.028(2) Uani 1 1 d . . . . .
N12 N 0.7477(5) 0.7343(4) 0.0724(5) 0.0222(18) Uani 1 1 d . . . . .
N13 N 0.9486(6) 0.6403(5) 0.0058(5) 0.034(2) Uani 1 1 d . . . . .
N14 N 0.9450(6) 0.9470(6) 0.0746(7) 0.044(3) Uani 1 1 d . . . . .
N15 N 0.7568(5) 0.9319(5) 0.0032(5) 0.031(2) Uani 1 1 d . . . . .
N16 N 0.7905(6) 0.8502(6) 0.2028(5) 0.040(3) Uani 1 1 d . . . . .
N17 N 0.9392(6) 0.7567(5) -0.2364(5) 0.030(2) Uani 1 1 d . . . . .
N18 N 0.9724(6) 0.5554(5) -0.1282(5) 0.033(2) Uani 1 1 d . . . . .
N19 N 0.8980(7) 0.5556(6) -0.4255(7) 0.050(3) Uani 1 1 d . . . . .
N20 N 0.9907(6) 0.7341(6) -0.4364(5) 0.036(2) Uani 1 1 d . . . . .
N21 N 0.7855(6) 0.7185(6) -0.3161(10) 0.070(5) Uani 1 1 d . . . . .
N22 N 0.8033(5) 0.5391(5) -0.2000(5) 0.026(2) Uani 1 1 d . . . . .
N23 N 1.0092(5) 0.4323(5) -0.2910(5) 0.0254(19) Uani 1 1 d . U . . .
N24 N 1.1239(5) 0.5866(6) -0.3287(5) 0.030(2) Uani 1 1 d . . . . .
C1 C 1.2390(5) 0.6421(5) -0.0626(5) 0.0166(18) Uani 1 1 d . . . . .
C2 C 1.2988(5) 0.5165(5) 0.0102(5) 0.020(2) Uani 1 1 d . . . . .
C3 C 1.2541(5) 0.5607(5) -0.1946(5) 0.0180(19) Uani 1 1 d . . . . .
C4 C 1.3999(6) 0.5675(7) -0.0741(6) 0.029(2) Uani 1 1 d . . . . .
C5 C 1.3915(6) 0.5156(6) -0.1917(6) 0.023(2) Uani 1 1 d . . . . .
C6 C 1.3332(6) 0.6475(6) -0.1757(6) 0.029(2) Uani 1 1 d . . . . .
C7 C 1.3279(6) 0.4332(5) -0.0891(6) 0.022(2) Uani 1 1 d . . . . .
C8 C 1.1973(6) 0.5201(6) -0.0613(6) 0.027(2) Uani 1 1 d . U . . .
C9 C 1.0117(6) 0.7933(5) 0.0180(5) 0.0185(19) Uani 1 1 d . . . . .
C10 C 0.9334(5) 0.7365(5) 0.1434(5) 0.020(2) Uani 1 1 d . . . . .
C11 C 0.9129(6) 0.8285(6) -0.0676(5) 0.025(2) Uani 1 1 d . . . . .
C12 C 0.8016(5) 0.7552(5) 0.0646(5) 0.0174(19) Uani 1 1 d . . . . .
C13 C 0.9325(5) 0.6963(5) 0.0207(5) 0.0186(19) Uani 1 1 d . . . . .
C14 C 0.9281(6) 0.8971(6) 0.0632(6) 0.026(2) Uani 1 1 d . . . . .
C15 C 0.8063(5) 0.8902(5) 0.0188(5) 0.0185(19) Uani 1 1 d . . . . .
C16 C 0.8258(6) 0.8342(6) 0.1489(5) 0.024(2) Uani 1 1 d . . . . .
C17 C 0.9422(6) 0.7022(5) -0.2536(5) 0.020(2) Uani 1 1 d . . . . .
C18 C 0.9659(6) 0.5721(5) -0.1881(5) 0.019(2) Uani 1 1 d . . . . .
C19 C 0.9161(7) 0.5739(6) -0.3814(6) 0.028(2) Uani 1 1 d . . . . .
C20 C 0.9758(6) 0.6884(6) -0.3908(6) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.8425(6) 0.6809(6) -0.3104(8) 0.037(3) Uani 1 1 d . . . . .
C22 C 0.8547(5) 0.5620(5) -0.2321(5) 0.019(2) Uani 1 1 d . . . . .
C23 C 0.9881(5) 0.4935(5) -0.2914(5) 0.0178(18) Uani 1 1 d . U . . .
C24 C 1.0604(6) 0.5953(5) -0.3186(5) 0.021(2) Uani 1 1 d . . . . .
C25 C 1.3057(7) 0.7619(8) 0.0322(8) 0.042(3) Uani 1 1 d . . . . .
H25A H 1.3115 0.7095 0.0325 0.051 Uiso 1 1 calc R U . . .
H25B H 1.3362 0.7670 0.0647 0.051 Uiso 1 1 calc R U . . .
C26 C 1.3318(7) 0.7995(7) -0.0426(8) 0.042(3) Uani 1 1 d . . . . .
H26A H 1.3790 0.7704 -0.0638 0.051 Uiso 1 1 calc R U . . .
H26B H 1.3410 0.8472 -0.0404 0.051 Uiso 1 1 calc R U . . .
C27 C 1.2655(8) 0.8841(6) -0.1344(7) 0.039(3) Uani 1 1 d . . . . .
H27A H 1.2390 0.8846 -0.1725 0.047 Uiso 1 1 calc R U . . .
H27B H 1.3129 0.8986 -0.1583 0.047 Uiso 1 1 calc R U . . .
C28 C 1.2206(7) 0.9370(6) -0.0861(7) 0.039(3) Uani 1 1 d . . . . .
H28A H 1.1999 0.9827 -0.1161 0.046 Uiso 1 1 calc R U . . .
H28B H 1.2525 0.9484 -0.0587 0.046 Uiso 1 1 calc R U . . .
C29 C 1.1500(7) 0.9124(6) 0.0424(6) 0.031(3) Uani 1 1 d . . . . .
H29A H 1.1046 0.8965 0.0715 0.038 Uiso 1 1 calc R U . . .
H29B H 1.1456 0.9640 0.0447 0.038 Uiso 1 1 calc R U . . .
C30 C 1.2147(8) 0.8672(7) 0.0729(7) 0.041(3) Uani 1 1 d . . . . .
H30A H 1.2584 0.8890 0.0501 0.050 Uiso 1 1 calc R U . . .
H30B H 1.2050 0.8665 0.1257 0.050 Uiso 1 1 calc R U . . .
C31 C 1.4161(6) 0.5435(7) 0.1501(7) 0.037(3) Uani 1 1 d . . . . .
H31A H 1.4676 0.5453 0.1486 0.044 Uiso 1 1 calc R U . . .
H31B H 1.4029 0.5713 0.1037 0.044 Uiso 1 1 calc R U . . .
C32 C 1.3660(7) 0.5774(7) 0.2127(8) 0.041(3) Uani 1 1 d . . . . .
H32A H 1.3866 0.5574 0.2571 0.049 Uiso 1 1 calc R U . . .
H32B H 1.3636 0.6305 0.2015 0.049 Uiso 1 1 calc R U . . .
C33 C 1.2605(7) 0.5361(7) 0.3015(7) 0.038(3) Uani 1 1 d . . . . .
H33A H 1.2076 0.5371 0.3067 0.046 Uiso 1 1 calc R U . . .
H33B H 1.2653 0.5684 0.3323 0.046 Uiso 1 1 calc R U . . .
C34 C 1.3002(7) 0.4572(8) 0.3275(6) 0.041(3) Uani 1 1 d . . . . .
H34A H 1.3482 0.4587 0.3372 0.049 Uiso 1 1 calc R U . . .
H34B H 1.2706 0.4361 0.3735 0.049 Uiso 1 1 calc R U . . .
C35 C 1.3876(7) 0.3664(7) 0.2616(7) 0.037(3) Uani 1 1 d . . . . .
H35A H 1.3904 0.3281 0.2340 0.045 Uiso 1 1 calc R U . . .
H35B H 1.4014 0.3425 0.3088 0.045 Uiso 1 1 calc R U . . .
C36 C 1.4395(6) 0.4159(7) 0.2198(7) 0.036(3) Uani 1 1 d . . . . .
H36A H 1.4476 0.4446 0.2524 0.043 Uiso 1 1 calc R U . . .
H36B H 1.4873 0.3867 0.2005 0.043 Uiso 1 1 calc R U . . .
C37 C 1.3582(8) 0.5063(10) -0.4283(8) 0.059(5) Uani 1 1 d . . . . .
H37A H 1.3508 0.4571 -0.4026 0.071 Uiso 1 1 calc R U . . .
H37B H 1.4104 0.5026 -0.4524 0.071 Uiso 1 1 calc R U . . .
C38 C 1.3113(7) 0.5334(11) -0.4842(8) 0.060(5) Uani 1 1 d . . . . .
H38A H 1.3330 0.5701 -0.5229 0.072 Uiso 1 1 calc R U . . .
H38B H 1.3100 0.4926 -0.5064 0.072 Uiso 1 1 calc R U . . .
C39 C 1.2067(9) 0.6419(11) -0.4908(8) 0.065(5) Uani 1 1 d . . . . .
H39A H 1.2166 0.6426 -0.5436 0.078 Uiso 1 1 calc R U . . .
H39B H 1.1529 0.6540 -0.4738 0.078 Uiso 1 1 calc R U . . .
C40 C 1.2395(11) 0.6958(11) -0.4776(9) 0.075(6) Uani 1 1 d . . . . .
H40A H 1.2107 0.7445 -0.4934 0.090 Uiso 1 1 calc R U . . .
H40B H 1.2897 0.6927 -0.5075 0.090 Uiso 1 1 calc R U . . .
C41 C 1.3177(10) 0.6855(11) -0.3871(10) 0.069(5) Uani 1 1 d . . . . .
H41A H 1.3367 0.7284 -0.4174 0.082 Uiso 1 1 calc R U . . .
H41B H 1.3123 0.6887 -0.3357 0.082 Uiso 1 1 calc R U . . .
C42 C 1.3697(8) 0.6217(10) -0.4017(8) 0.054(4) Uani 1 1 d . . . . .
H42A H 1.4114 0.6172 -0.3781 0.065 Uiso 1 1 calc R U . . .
H42B H 1.3889 0.6273 -0.4546 0.065 Uiso 1 1 calc R U . . .
C43 C 1.0256(8) 0.7955(7) 0.2738(7) 0.045(3) Uani 1 1 d . . . . .
H43A H 1.0293 0.8035 0.2207 0.053 Uiso 1 1 calc R U . . .
H43B H 1.0575 0.8241 0.2833 0.053 Uiso 1 1 calc R U . . .
C44 C 0.9467(9) 0.8218(7) 0.3099(7) 0.047(3) Uani 1 1 d . . . . .
H44A H 0.9457 0.8277 0.3596 0.056 Uiso 1 1 calc R U . . .
H44B H 0.9278 0.8700 0.2825 0.056 Uiso 1 1 calc R U . . .
C45 C 0.8499(7) 0.7562(7) 0.3862(6) 0.040(3) Uani 1 1 d . . . . .
H45A H 0.8112 0.7320 0.3826 0.048 Uiso 1 1 calc R U . . .
H45B H 0.8256 0.8023 0.4033 0.048 Uiso 1 1 calc R U . . .
C46 C 0.8939(7) 0.7085(7) 0.4392(6) 0.038(3) Uani 1 1 d . . . . .
H46A H 0.8608 0.6880 0.4830 0.046 Uiso 1 1 calc R U . . .
H46B H 0.9220 0.7373 0.4540 0.046 Uiso 1 1 calc R U . . .
C47 C 1.0213(8) 0.6363(8) 0.4177(6) 0.044(4) Uani 1 1 d . . . . .
H47A H 1.0504 0.5907 0.4020 0.053 Uiso 1 1 calc R U . . .
H47B H 1.0193 0.6306 0.4703 0.053 Uiso 1 1 calc R U . . .
C48 C 1.0603(7) 0.6996(8) 0.3767(7) 0.045(3) Uani 1 1 d . . . . .
H48A H 1.0393 0.7424 0.4004 0.054 Uiso 1 1 calc R U . . .
H48B H 1.1132 0.6852 0.3782 0.054 Uiso 1 1 calc R U . . .
C49 C 0.8601(10) 0.8955(9) -0.3526(9) 0.062(5) Uani 1 1 d . . . . .
H49A H 0.8591 0.9177 -0.4040 0.074 Uiso 1 1 calc R U . . .
H49B H 0.8454 0.8479 -0.3431 0.074 Uiso 1 1 calc R U . . .
C50 C 0.8072(11) 0.9413(13) -0.3075(11) 0.097(8) Uani 1 1 d . . . . .
H50A H 0.7572 0.9358 -0.3076 0.116 Uiso 1 1 calc R U . . .
H50B H 0.8108 0.9927 -0.3273 0.116 Uiso 1 1 calc R U . . .
C51 C 0.8275(11) 0.9894(8) -0.2038(8) 0.062(5) Uani 1 1 d . . . . .
H51A H 0.7856 1.0299 -0.2116 0.074 Uiso 1 1 calc R U . . .
H51B H 0.8258 0.9752 -0.1509 0.074 Uiso 1 1 calc R U . . .
C52 C 0.8922(13) 1.0132(9) -0.2372(12) 0.082(6) Uani 1 1 d . . . . .
H52A H 0.9003 1.0456 -0.2082 0.098 Uiso 1 1 calc R U . . .
H52B H 0.8864 1.0426 -0.2854 0.098 Uiso 1 1 calc R U . . .
C53 C 1.0008(13) 0.9683(11) -0.3203(9) 0.082(7) Uani 1 1 d . . . . .
H53A H 1.0053 1.0199 -0.3361 0.099 Uiso 1 1 calc R U . . .
H53B H 1.0506 0.9384 -0.3198 0.099 Uiso 1 1 calc R U . . .
C54 C 0.9684(12) 0.9476(9) -0.3723(9) 0.071(5) Uani 1 1 d . . . . .
H54A H 0.9300 0.9886 -0.3883 0.086 Uiso 1 1 calc R U . . .
H54B H 1.0069 0.9382 -0.4155 0.086 Uiso 1 1 calc R U . . .
C55 C 0.5047(7) 0.7068(7) 0.1587(9) 0.055(4) Uani 1 1 d . . . . .
H55A H 0.5231 0.6536 0.1652 0.066 Uiso 1 1 calc R U . . .
H55B H 0.4507 0.7160 0.1650 0.066 Uiso 1 1 calc R U . . .
C56 C 0.5251(8) 0.7367(8) 0.2167(8) 0.051(4) Uani 1 1 d . . . . .
H56A H 0.4955 0.7860 0.2197 0.061 Uiso 1 1 calc R U . . .
H56B H 0.5138 0.7052 0.2646 0.061 Uiso 1 1 calc R U . . .
C57 C 0.6217(8) 0.8089(8) 0.2001(8) 0.047(3) Uani 1 1 d . . . . .
H57A H 0.6753 0.8019 0.1961 0.056 Uiso 1 1 calc R U . . .
H57B H 0.5971 0.8245 0.2469 0.056 Uiso 1 1 calc R U . . .
C58 C 0.5988(7) 0.8667(7) 0.1393(9) 0.047(4) Uani 1 1 d . . . . .
H58A H 0.6223 0.9083 0.1347 0.056 Uiso 1 1 calc R U . . .
H58B H 0.5450 0.8839 0.1513 0.056 Uiso 1 1 calc R U . . .
C59 C 0.5586(7) 0.8628(7) 0.0281(9) 0.046(3) Uani 1 1 d . . . . .
H59A H 0.5772 0.8539 -0.0221 0.055 Uiso 1 1 calc R U . . .
H59B H 0.5379 0.9153 0.0258 0.055 Uiso 1 1 calc R U . . .
C60 C 0.4996(7) 0.8196(7) 0.0659(10) 0.055(4) Uani 1 1 d . . . . .
H60A H 0.4653 0.8242 0.0335 0.066 Uiso 1 1 calc R U . . .
H60B H 0.4714 0.8381 0.1103 0.066 Uiso 1 1 calc R U . . .
N25 N 1.2291(5) 0.7917(5) 0.0596(6) 0.032(2) Uani 1 1 d . . . . .
H25 H 1.2083 0.7587 0.1037 0.038 Uiso 1 1 calc R U . . .
N26 N 1.2784(5) 0.8111(5) -0.0912(5) 0.031(2) Uani 1 1 d . . . . .
H26 H 1.2965 0.7751 -0.1245 0.037 Uiso 1 1 calc R U . . .
N27 N 1.1591(5) 0.9047(5) -0.0336(5) 0.027(2) Uani 1 1 d . . . . .
H27 H 1.1120 0.9277 -0.0504 0.032 Uiso 1 1 calc R U . . .
N28 N 1.4085(5) 0.4652(6) 0.1597(5) 0.033(2) Uani 1 1 d . . . . .
H28 H 1.4333 0.4469 0.1137 0.040 Uiso 1 1 calc R U . . .
N29 N 1.3125(5) 0.4095(6) 0.2734(5) 0.030(2) Uani 1 1 d . . . . .
H29 H 1.2767 0.3762 0.2900 0.036 Uiso 1 1 calc R U . . .
N30 N 1.2916(5) 0.5627(6) 0.2257(5) 0.035(2) Uani 1 1 d . . . . .
H30 H 1.2577 0.6063 0.2048 0.041 Uiso 1 1 calc R U . . .
N31 N 1.3406(5) 0.5542(6) -0.3765(6) 0.034(2) Uani 1 1 d . . . . .
H31 H 1.3596 0.5268 -0.3321 0.041 Uiso 1 1 calc R U . . .
N32 N 1.2365(6) 0.5659(7) -0.4520(5) 0.041(3) Uani 1 1 d . . . . .
H32 H 1.2030 0.5330 -0.4509 0.049 Uiso 1 1 calc R U . . .
N33 N 1.2438(7) 0.6882(6) -0.4012(7) 0.047(3) Uani 1 1 d . . . . .
H33 H 1.2054 0.7251 -0.3770 0.057 Uiso 1 1 calc R U . . .
N34 N 1.0510(6) 0.7185(6) 0.3007(5) 0.037(2) Uani 1 1 d . . . . .
H34 H 1.0968 0.6984 0.2679 0.044 Uiso 1 1 calc R U . . .
N35 N 0.8971(6) 0.7717(5) 0.3141(5) 0.029(2) Uani 1 1 d . . . . .
H35 H 0.8660 0.7923 0.2767 0.034 Uiso 1 1 calc R U . . .
N36 N 0.9457(5) 0.6479(5) 0.4051(4) 0.027(2) Uani 1 1 d . . . . .
H36 H 0.9265 0.6019 0.4241 0.032 Uiso 1 1 calc R U . . .
N37 N 0.9362(7) 0.8832(5) -0.3416(5) 0.040(3) Uani 1 1 d . . . . .
H37 H 0.9670 0.8412 -0.3641 0.048 Uiso 1 1 calc R U . . .
N38 N 0.8196(7) 0.9222(8) -0.2338(7) 0.062(4) Uani 1 1 d . . . . .
H38 H 0.7813 0.8964 -0.2003 0.075 Uiso 1 1 calc R U . . .
N39 N 0.9554(8) 0.9580(6) -0.2465(6) 0.056(4) Uani 1 1 d . . . . .
H39 H 0.9857 0.9562 -0.2105 0.067 Uiso 1 1 calc R U . . .
N40 N 0.5361(5) 0.7409(5) 0.0853(6) 0.037(2) Uani 1 1 d . . . . .
H40 H 0.5312 0.7133 0.0495 0.044 Uiso 1 1 calc R U . . .
N41 N 0.6030(6) 0.7396(6) 0.1989(5) 0.037(2) Uani 1 1 d . . . . .
H41 H 0.6305 0.6987 0.2302 0.044 Uiso 1 1 calc R U . . .
N42 N 0.6185(5) 0.8416(5) 0.0672(6) 0.031(2) Uani 1 1 d . . . . .
H42 H 0.6619 0.8614 0.0364 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 1.2629(2) 0.76769(18) 0.27724(19) 0.0445(7) Uani 1 1 d . U . . .
O1A O 1.3212(16) 0.7849(16) 0.2225(18) 0.083(6) Uani 0.5 1 d . U P B 1
O2A O 1.2680(19) 0.8341(17) 0.293(2) 0.101(7) Uani 0.5 1 d . U P B 1
O3A O 1.1905(16) 0.7910(19) 0.2690(19) 0.100(7) Uani 0.5 1 d . U P B 1
O4A O 1.2623(18) 0.7091(16) 0.3334(17) 0.100(8) Uani 0.5 1 d . U P B 1
O1B O 1.2999(17) 0.7637(19) 0.2006(17) 0.087(6) Uani 0.5 1 d . U P B 2
O2B O 1.2160(18) 0.8342(16) 0.2787(18) 0.089(7) Uani 0.5 1 d . U P B 2
O3B O 1.2316(15) 0.7337(16) 0.2398(16) 0.082(6) Uani 0.5 1 d . U P B 2
O4B O 1.3356(16) 0.748(2) 0.290(2) 0.110(8) Uani 0.5 1 d . U P B 2
N43 N 1.1581(6) 0.6649(6) 0.1635(5) 0.034(2) Uani 1 1 d . . . . .
C61 C 1.1310(6) 0.6363(6) 0.1347(6) 0.024(2) Uani 1 1 d . . . . .
C62 C 1.0972(6) 0.5998(6) 0.0991(6) 0.026(2) Uani 1 1 d . . . . .
H62A H 1.1333 0.5589 0.0815 0.039 Uiso 1 1 calc R U . . .
H62B H 1.0794 0.6338 0.0581 0.039 Uiso 1 1 calc R U . . .
H62C H 1.0560 0.5817 0.1335 0.039 Uiso 1 1 calc R U . . .
N44 N 1.2561(11) 0.3649(12) -0.2772(10) 0.101(6) Uani 1 1 d . . . . .
C63 C 1.1506(8) 0.4234(7) -0.1851(7) 0.041(3) Uani 1 1 d . . . . .
H63A H 1.1091 0.3990 -0.1759 0.061 Uiso 1 1 calc R U . . .
H63B H 1.1355 0.4750 -0.2052 0.061 Uiso 1 1 calc R U . . .
H63C H 1.1665 0.4189 -0.1395 0.061 Uiso 1 1 calc R U . . .
C64 C 1.2103(10) 0.3904(9) -0.2359(9) 0.062(4) Uani 1 1 d . . . . .
N45 N 1.1380(17) 0.7670(18) -0.2535(18) 0.122(11) Uani 0.7 1 d . U P C 1
C65 C 1.1097(15) 0.7289(19) -0.1981(18) 0.085(9) Uani 0.7 1 d . U P C 1
C66 C 1.0803(9) 0.6830(9) -0.1456(9) 0.072(4) Uani 0.7 1 d . U P C 1
H66A H 1.0309 0.6832 -0.1514 0.108 Uiso 0.7 1 calc R U P C 1
H66B H 1.0773 0.6968 -0.0992 0.108 Uiso 0.7 1 calc R U P C 1
H66C H 1.1104 0.6342 -0.1465 0.108 Uiso 0.7 1 calc R U P C 1
O66 O 1.0803(9) 0.6830(9) -0.1456(9) 0.072(4) Uani 0.3 1 d . . P D 2
O50W O 1.121(3) 0.824(3) -0.172(2) 0.084(14) Uani 0.3 1 d . . P E 2
N46 N 0.6688(8) 0.6736(9) -0.1158(10) 0.045(4) Uani 0.7 1 d . . P F 1
C67 C 0.7241(9) 0.6808(9) -0.1079(9) 0.034(4) Uani 0.7 1 d . . P F 1
C68 C 0.7928(9) 0.6849(14) -0.0940(10) 0.108(8) Uani 0.7 1 d . . P F 1
O68 O 0.7928(9) 0.6849(14) -0.0940(10) 0.108(8) Uani 0.3 1 d . . P G 2
O1W O 1.5373(6) 0.4841(7) -0.3731(5) 0.061(3) Uani 1 1 d . . . . .
O2W O 0.6265(5) 1.0374(5) -0.0084(6) 0.047(2) Uani 1 1 d . . . . .
O3W O 0.9922(7) 0.8683(5) -0.5355(5) 0.059(3) Uani 1 1 d . . . . .
O4W O 1.5230(6) 0.6807(6) -0.0373(7) 0.062(3) Uani 1 1 d . . . . .
O5W O 1.5184(6) 0.8017(6) -0.1506(7) 0.067(3) Uani 1 1 d . . . . .
O6W O 1.3014(6) 0.3425(8) 0.5024(7) 0.076(4) Uani 1 1 d . . . . .
O7W O 0.5303(6) 1.0579(6) 0.1202(6) 0.061(3) Uani 1 1 d . . . . .
O8W O 0.8282(6) 0.5496(7) -0.5329(5) 0.058(3) Uani 1 1 d . . . . .
O9W O 0.6539(7) 0.8209(6) -0.2435(8) 0.075(4) Uani 1 1 d . . . . .
O10W O 1.5866(7) 0.3430(8) -0.3889(7) 0.085(4) Uani 1 1 d . . . . .
O11W O 0.5918(6) 0.9989(6) -0.1228(7) 0.064(3) Uani 1 1 d . . . . .
O12W O 1.5653(7) 0.6206(8) -0.4449(8) 0.087(4) Uani 1 1 d . . . . .
O13W O 0.8597(9) 0.9550(9) -0.5566(7) 0.107(6) Uani 1 1 d . . . . .
O14W O 1.3498(8) 0.2729(8) 0.6257(8) 0.095(5) Uani 1 1 d . . . . .
O15W O 1.1339(9) 0.8786(7) -0.5799(9) 0.101(5) Uani 1 1 d . . . . .
O16W O 0.6939(7) 0.8674(8) -0.1314(9) 0.093(5) Uani 1 1 d . . . . .
O17W O 1.1789(10) 0.9969(9) -0.3065(8) 0.109(6) Uani 1 1 d . . . . .
O18W O 0.9309(10) 1.0282(8) 0.1812(8) 0.102(5) Uani 1 1 d . . . . .
O19W O 0.7040(10) 0.9512(10) 0.2836(9) 0.118(6) Uani 1 1 d . . . . .
O20W O 0.5625(10) 1.0012(10) 0.2551(10) 0.120(6) Uani 1 1 d . . . . .
O21W O 0.6138(9) 1.1002(8) -0.2405(11) 0.116(6) Uani 1 1 d . . . . .
O22W O 0.7126(11) 0.7636(13) -0.4329(10) 0.144(8) Uani 1 1 d . . . . .
O23W O 1.2419(13) 0.8569(15) -0.3360(15) 0.204(13) Uani 1 1 d . . . . .
O24W O 1.4953(12) 0.2826(19) -0.4300(15) 0.215(14) Uani 1 1 d . . . . .
O25W O 1.0969(16) 0.7997(16) -0.3821(17) 0.249(17) Uani 1 1 d . U . . .
O26W O 0.6384(19) 0.9294(14) -0.3604(12) 0.162(13) Uani 0.75 1 d . . P . .
O27W O 0.8088(19) 1.0807(12) -0.5150(11) 0.230(16) Uani 1 1 d . U . . .
O28W O 1.4473(16) 0.7956(16) -0.2663(16) 0.209(12) Uiso 1 1 d . . . . .
O29W O 0.7336(13) 0.8978(16) -0.4944(13) 0.188(11) Uani 1 1 d . . . . .
O30W O 0.5577(18) 0.8182(18) -0.3948(18) 0.106(10) Uiso 0.5 1 d . . P . .
O31W O 1.516(2) 0.248(2) -0.558(2) 0.120(12) Uiso 0.5 1 d . . P . .
O32W O 0.647(2) 0.869(2) 0.404(2) 0.268(16) Uiso 1 1 d . . . . .
O33W O 1.380(5) 0.878(5) -0.392(5) 0.33(4) Uiso 0.5 1 d . . P . .
O34W O 0.522(2) 0.931(2) -0.503(2) 0.142(14) Uiso 0.5 1 d . . P . .
O35W O 0.546(2) 1.077(3) -0.3406(17) 0.29(2) Uani 1 1 d . . . . .
O37W O 1.574(3) 0.164(3) -0.477(3) 0.21(2) Uiso 0.5 1 d . . P . .
O38W O 0.650(4) 1.039(4) -0.438(4) 0.11(2) Uiso 0.25 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 2.125(9) . ?
Mo1 C3 2.142(10) . ?
Mo1 C2 2.144(10) . ?
Mo1 C7 2.146(9) . ?
Mo1 C5 2.156(10) . ?
Mo1 C6 2.163(11) . ?
Mo1 C4 2.171(11) . ?
Mo1 C8 2.189(10) . ?
Mo2 C12 2.137(9) . ?
Mo2 C10 2.139(10) . ?
Mo2 C14 2.148(10) . ?
Mo2 C9 2.154(10) . ?
Mo2 C16 2.154(10) . ?
Mo2 C15 2.169(10) . ?
Mo2 C13 2.178(9) . ?
Mo2 C11 2.179(10) . ?
Mo3 C22 2.115(10) . ?
Mo3 C24 2.124(11) . ?
Mo3 C19 2.142(10) . ?
Mo3 C17 2.145(9) . ?
Mo3 C21 2.149(11) . ?
Mo3 C18 2.149(10) . ?
Mo3 C23 2.158(10) . ?
Mo3 C20 2.170(11) . ?
Cu1 N9 1.963(9) . ?
Cu1 N1 1.972(9) . ?
Cu1 N27 2.024(9) . ?
Cu1 N26 2.036(9) . ?
Cu1 N25 2.180(10) . ?
Cu2 N2 1.952(9) . ?
Cu2 N22 1.954(9) 2_765 ?
Cu2 N28 2.021(9) . ?
Cu2 N29 2.033(9) . ?
Cu2 N30 2.197(10) . ?
Cu3 N24 1.947(9) . ?
Cu3 N3 1.979(9) . ?
Cu3 N32 2.009(10) . ?
Cu3 N31 2.020(10) . ?
Cu3 N33 2.180(12) . ?
Cu4 N10 1.944(8) . ?
Cu4 N23 1.969(9) 2_765 ?
Cu4 N36 2.014(8) . ?
Cu4 N35 2.061(9) . ?
Cu4 N34 2.204(11) . ?
Cu5 N17 1.941(9) . ?
Cu5 N11 1.948(9) . ?
Cu5 N37 2.036(9) . ?
Cu5 N39 2.054(11) . ?
Cu5 N38 2.148(12) . ?
Cu6 N7 1.940(9) 2_765 ?
Cu6 N12 1.965(9) . ?
Cu6 N40 2.023(10) . ?
Cu6 N42 2.032(9) . ?
Cu6 N41 2.187(10) . ?
Cu7 Cu7B 1.798(5) . ?
Cu7 N8A 1.935(12) 2_765 ?
Cu7 N13 1.978(10) . ?
Cu7 N18 2.010(10) . ?
Cu7 N8B 2.31(3) 2_765 ?
Cu7 Cu7B 2.509(5) 2_765 ?
Cu7B N8B 1.90(4) . ?
Cu7B N18 2.031(10) . ?
Cu7B N13 2.102(11) . ?
Cu7B N8A 2.422(14) . ?
Cu7B Cu7 2.509(5) 2_765 ?
N1 C1 1.139(13) . ?
N2 C2 1.150(13) . ?
N3 C3 1.137(13) . ?
N4 C4 1.154(14) . ?
N5 C5 1.153(14) . ?
N6 C6 1.144(15) . ?
N7 C7 1.141(13) . ?
N7 Cu6 1.940(9) 2_765 ?
N8A C8 1.159(16) . ?
N8A Cu7 1.935(12) 2_765 ?
N8B C8 1.29(4) . ?
N8B Cu7 2.31(3) 2_765 ?
N9 C9 1.151(13) . ?
N10 C10 1.140(13) . ?
N11 C11 1.112(13) . ?
N12 C12 1.162(12) . ?
N13 C13 1.134(13) . ?
N14 C14 1.169(14) . ?
N15 C15 1.137(13) . ?
N16 C16 1.160(13) . ?
N17 C17 1.160(13) . ?
N18 C18 1.159(13) . ?
N19 C19 1.148(14) . ?
N20 C20 1.131(14) . ?
N21 C21 1.172(15) . ?
N22 C22 1.156(13) . ?
N22 Cu2 1.954(9) 2_765 ?
N23 C23 1.151(13) . ?
N23 Cu4 1.969(9) 2_765 ?
N24 C24 1.161(13) . ?
C25 N25 1.457(16) . ?
C25 C26 1.49(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N26 1.499(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N26 1.459(15) . ?
C27 C28 1.510(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N27 1.514(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N27 1.475(14) . ?
C29 C30 1.498(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N25 1.487(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.519(19) . ?
C31 N28 1.519(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N30 1.473(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N30 1.463(16) . ?
C33 C34 1.556(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N29 1.491(17) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N29 1.472(15) . ?
C35 C36 1.506(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N28 1.470(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N31 1.443(16) . ?
C37 C38 1.50(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 N32 1.466(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.44(3) . ?
C39 N32 1.53(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N33 1.47(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.42(2) . ?
C41 N33 1.49(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N31 1.476(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N34 1.460(17) . ?
C43 C44 1.52(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N35 1.489(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N35 1.475(15) . ?
C45 C46 1.489(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N36 1.504(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N36 1.486(17) . ?
C47 C48 1.54(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 N34 1.474(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.43(3) . ?
C49 N37 1.48(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 N38 1.45(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.38(3) . ?
C51 N38 1.59(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N39 1.41(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.47(2) . ?
C53 N39 1.48(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N37 1.459(18) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N40 1.468(19) . ?
C55 C56 1.54(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 N41 1.461(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 N41 1.474(16) . ?
C57 C58 1.49(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 N42 1.512(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 N42 1.455(16) . ?
C59 C60 1.511(19) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 N40 1.512(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
N25 H25 1.0000 . ?
N26 H26 1.0000 . ?
N27 H27 1.0000 . ?
N28 H28 1.0000 . ?
N29 H29 1.0000 . ?
N30 H30 1.0000 . ?
N31 H31 1.0000 . ?
N32 H32 1.0000 . ?
N33 H33 1.0000 . ?
N34 H34 1.0000 . ?
N35 H35 1.0000 . ?
N36 H36 1.0000 . ?
N37 H37 1.0000 . ?
N38 H38 1.0000 . ?
N39 H39 1.0000 . ?
N40 H40 1.0000 . ?
N41 H41 1.0000 . ?
N42 H42 1.0000 . ?
Cl1 O4A 1.37(3) . ?
Cl1 O2B 1.38(3) . ?
Cl1 O1A 1.38(3) . ?
Cl1 O3A 1.39(3) . ?
Cl1 O3B 1.39(2) . ?
Cl1 O2A 1.41(3) . ?
Cl1 O4B 1.42(3) . ?
Cl1 O1B 1.49(3) . ?
O1A O2A 1.80(4) . ?
O1B O3B 1.52(4) . ?
N43 C61 1.144(14) . ?
C61 C62 1.435(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N44 C64 1.13(2) . ?
C63 C64 1.44(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
N45 C65 1.24(4) . ?
C65 C66 1.30(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N46 C67 1.15(2) . ?
C67 C68 1.43(2) . ?

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
C1 Mo1 C3 97.9(4) . . ?
C1 Mo1 C2 76.8(4) . . ?
C3 Mo1 C2 147.0(4) . . ?
C1 Mo1 C7 145.3(4) . . ?
C3 Mo1 C7 92.6(4) . . ?
C2 Mo1 C7 76.5(4) . . ?
C1 Mo1 C5 143.7(4) . . ?
C3 Mo1 C5 73.6(4) . . ?
C2 Mo1 C5 128.8(4) . . ?
C7 Mo1 C5 71.0(4) . . ?
C1 Mo1 C6 70.4(4) . . ?
C3 Mo1 C6 76.0(4) . . ?
C2 Mo1 C6 129.6(4) . . ?
C7 Mo1 C6 144.3(4) . . ?
C5 Mo1 C6 73.3(4) . . ?
C1 Mo1 C4 90.5(4) . . ?
C3 Mo1 C4 143.6(4) . . ?
C2 Mo1 C4 69.4(4) . . ?
C7 Mo1 C4 100.4(4) . . ?
C5 Mo1 C4 78.7(4) . . ?
C6 Mo1 C4 73.6(4) . . ?
C1 Mo1 C8 76.0(4) . . ?
C3 Mo1 C8 72.4(4) . . ?
C2 Mo1 C8 74.7(4) . . ?
C7 Mo1 C8 75.8(4) . . ?
C5 Mo1 C8 130.7(4) . . ?
C6 Mo1 C8 129.5(5) . . ?
C4 Mo1 C8 143.7(4) . . ?
C12 Mo2 C10 95.7(4) . . ?
C12 Mo2 C14 143.7(4) . . ?
C10 Mo2 C14 93.3(4) . . ?
C12 Mo2 C9 147.4(4) . . ?
C10 Mo2 C9 76.9(4) . . ?
C14 Mo2 C9 68.9(4) . . ?
C12 Mo2 C16 76.6(4) . . ?
C10 Mo2 C16 69.1(4) . . ?
C14 Mo2 C16 74.0(4) . . ?
C9 Mo2 C16 127.2(4) . . ?
C12 Mo2 C15 73.2(4) . . ?
C10 Mo2 C15 142.2(4) . . ?
C14 Mo2 C15 78.2(4) . . ?
C9 Mo2 C15 130.7(4) . . ?
C16 Mo2 C15 73.2(4) . . ?
C12 Mo2 C13 71.4(4) . . ?
C10 Mo2 C13 76.4(4) . . ?
C14 Mo2 C13 144.8(4) . . ?
C9 Mo2 C13 76.0(4) . . ?
C16 Mo2 C13 129.6(4) . . ?
C15 Mo2 C13 129.5(4) . . ?
C12 Mo2 C11 95.6(4) . . ?
C10 Mo2 C11 146.2(4) . . ?
C14 Mo2 C11 96.2(4) . . ?
C9 Mo2 C11 76.4(4) . . ?
C16 Mo2 C11 144.7(4) . . ?
C15 Mo2 C11 71.6(4) . . ?
C13 Mo2 C11 77.3(4) . . ?
C22 Mo3 C24 144.3(4) . . ?
C22 Mo3 C19 82.9(4) . . ?
C24 Mo3 C19 106.9(4) . . ?
C22 Mo3 C17 106.5(4) . . ?
C24 Mo3 C17 86.3(4) . . ?
C19 Mo3 C17 143.3(4) . . ?
C22 Mo3 C21 69.5(4) . . ?
C24 Mo3 C21 145.7(4) . . ?
C19 Mo3 C21 76.8(5) . . ?
C17 Mo3 C21 73.8(4) . . ?
C22 Mo3 C18 73.3(4) . . ?
C24 Mo3 C18 79.7(4) . . ?
C19 Mo3 C18 143.1(4) . . ?
C17 Mo3 C18 72.0(4) . . ?
C21 Mo3 C18 118.4(5) . . ?
C22 Mo3 C23 78.0(4) . . ?
C24 Mo3 C23 73.4(4) . . ?
C19 Mo3 C23 70.9(4) . . ?
C17 Mo3 C23 145.3(4) . . ?
C21 Mo3 C23 136.4(4) . . ?
C18 Mo3 C23 76.8(3) . . ?
C22 Mo3 C20 143.3(4) . . ?
C24 Mo3 C20 71.8(4) . . ?
C19 Mo3 C20 76.8(4) . . ?
C17 Mo3 C20 75.2(4) . . ?
C21 Mo3 C20 76.2(5) . . ?
C18 Mo3 C20 137.4(4) . . ?
C23 Mo3 C20 122.0(4) . . ?
N9 Cu1 N1 92.7(4) . . ?
N9 Cu1 N27 92.9(4) . . ?
N1 Cu1 N27 171.6(4) . . ?
N9 Cu1 N26 163.7(4) . . ?
N1 Cu1 N26 88.6(4) . . ?
N27 Cu1 N26 84.3(4) . . ?
N9 Cu1 N25 112.4(4) . . ?
N1 Cu1 N25 100.9(4) . . ?
N27 Cu1 N25 82.8(4) . . ?
N26 Cu1 N25 83.3(4) . . ?
N2 Cu2 N22 92.9(4) . 2_765 ?
N2 Cu2 N28 93.8(4) . . ?
N22 Cu2 N28 171.2(4) 2_765 . ?
N2 Cu2 N29 163.6(4) . . ?
N22 Cu2 N29 88.6(4) 2_765 . ?
N28 Cu2 N29 83.3(4) . . ?
N2 Cu2 N30 111.4(4) . . ?
N22 Cu2 N30 99.6(4) 2_765 . ?
N28 Cu2 N30 83.2(4) . . ?
N29 Cu2 N30 84.4(4) . . ?
N24 Cu3 N3 93.1(4) . . ?
N24 Cu3 N32 91.4(4) . . ?
N3 Cu3 N32 167.7(5) . . ?
N24 Cu3 N31 171.2(4) . . ?
N3 Cu3 N31 90.4(4) . . ?
N32 Cu3 N31 83.7(4) . . ?
N24 Cu3 N33 102.9(4) . . ?
N3 Cu3 N33 106.0(4) . . ?
N32 Cu3 N33 84.0(5) . . ?
N31 Cu3 N33 83.9(4) . . ?
N10 Cu4 N23 94.7(3) . 2_765 ?
N10 Cu4 N36 169.4(4) . . ?
N23 Cu4 N36 90.6(4) 2_765 . ?
N10 Cu4 N35 88.3(3) . . ?
N23 Cu4 N35 164.0(4) 2_765 . ?
N36 Cu4 N35 84.1(3) . . ?
N10 Cu4 N34 101.9(4) . . ?
N23 Cu4 N34 110.9(4) 2_765 . ?
N36 Cu4 N34 84.6(4) . . ?
N35 Cu4 N34 83.7(4) . . ?
N17 Cu5 N11 93.5(4) . . ?
N17 Cu5 N37 89.1(4) . . ?
N11 Cu5 N37 176.5(4) . . ?
N17 Cu5 N39 159.0(5) . . ?
N11 Cu5 N39 93.2(4) . . ?
N37 Cu5 N39 83.6(4) . . ?
N17 Cu5 N38 115.2(5) . . ?
N11 Cu5 N38 98.9(4) . . ?
N37 Cu5 N38 82.0(5) . . ?
N39 Cu5 N38 83.4(6) . . ?
N7 Cu6 N12 94.2(4) 2_765 . ?
N7 Cu6 N40 91.2(4) 2_765 . ?
N12 Cu6 N40 171.6(4) . . ?
N7 Cu6 N42 168.3(4) 2_765 . ?
N12 Cu6 N42 89.9(4) . . ?
N40 Cu6 N42 83.6(4) . . ?
N7 Cu6 N41 105.4(4) 2_765 . ?
N12 Cu6 N41 101.5(4) . . ?
N40 Cu6 N41 83.2(4) . . ?
N42 Cu6 N41 84.4(4) . . ?
Cu7B Cu7 N8A 155.0(4) . 2_765 ?
Cu7B Cu7 N13 67.5(3) . . ?
N8A Cu7 N13 122.1(5) 2_765 . ?
Cu7B Cu7 N18 64.2(3) . . ?
N8A Cu7 N18 123.4(5) 2_765 . ?
N13 Cu7 N18 109.8(4) . . ?
Cu7B Cu7 N8B 136.7(10) . 2_765 ?
N13 Cu7 N8B 123.6(9) . 2_765 ?
N18 Cu7 N8B 126.6(9) . 2_765 ?
Cu7B Cu7 Cu7B 90.48(17) . 2_765 ?
N8A Cu7 Cu7B 64.6(4) 2_765 2_765 ?
N13 Cu7 Cu7B 116.3(3) . 2_765 ?
N18 Cu7 Cu7B 111.9(3) . 2_765 ?
N8B Cu7 Cu7B 46.2(10) 2_765 2_765 ?
Cu7 Cu7B N8B 150.6(11) . . ?
Cu7 Cu7B N18 63.0(4) . . ?
N8B Cu7B N18 122.9(11) . . ?
Cu7 Cu7B N13 60.3(3) . . ?
N8B Cu7B N13 131.6(11) . . ?
N18 Cu7B N13 104.2(5) . . ?
Cu7 Cu7B N8A 135.7(4) . . ?
N18 Cu7B N8A 125.4(5) . . ?
N13 Cu7B N8A 130.0(4) . . ?
Cu7 Cu7B Cu7 89.52(17) . 2_765 ?
N8B Cu7B Cu7 61.2(11) . 2_765 ?
N18 Cu7B Cu7 111.2(3) . 2_765 ?
N13 Cu7B Cu7 114.1(3) . 2_765 ?
N8A Cu7B Cu7 46.2(3) . 2_765 ?
C1 N1 Cu1 160.0(9) . . ?
C2 N2 Cu2 177.1(10) . . ?
C3 N3 Cu3 163.7(8) . . ?
C7 N7 Cu6 172.3(9) . 2_765 ?
C8 N8A Cu7 169.7(13) . 2_765 ?
C8 N8A Cu7B 121.0(11) . . ?
Cu7 N8A Cu7B 69.3(4) 2_765 . ?
C8 N8B Cu7B 170(3) . . ?
C8 N8B Cu7 115(2) . 2_765 ?
Cu7B N8B Cu7 72.5(10) . 2_765 ?
C9 N9 Cu1 177.0(8) . . ?
C10 N10 Cu4 160.0(8) . . ?
C11 N11 Cu5 171.7(10) . . ?
C12 N12 Cu6 162.2(8) . . ?
C13 N13 Cu7 155.6(10) . . ?
C13 N13 Cu7B 148.0(10) . . ?
Cu7 N13 Cu7B 52.2(3) . . ?
C17 N17 Cu5 165.1(9) . . ?
C18 N18 Cu7 151.3(9) . . ?
C18 N18 Cu7B 145.6(9) . . ?
Cu7 N18 Cu7B 52.8(3) . . ?
C22 N22 Cu2 157.5(9) . 2_765 ?
C23 N23 Cu4 175.6(8) . 2_765 ?
C24 N24 Cu3 176.3(10) . . ?
N1 C1 Mo1 176.4(9) . . ?
N2 C2 Mo1 176.6(9) . . ?
N3 C3 Mo1 172.5(8) . . ?
N4 C4 Mo1 174.8(11) . . ?
N5 C5 Mo1 174.9(9) . . ?
N6 C6 Mo1 177.6(11) . . ?
N7 C7 Mo1 177.0(10) . . ?
N8A C8 Mo1 172.1(12) . . ?
N8B C8 Mo1 151.7(19) . . ?
N9 C9 Mo2 175.9(8) . . ?
N10 C10 Mo2 177.2(9) . . ?
N11 C11 Mo2 177.4(10) . . ?
N12 C12 Mo2 174.7(9) . . ?
N13 C13 Mo2 176.5(9) . . ?
N14 C14 Mo2 176.0(11) . . ?
N15 C15 Mo2 174.8(9) . . ?
N16 C16 Mo2 178.1(10) . . ?
N17 C17 Mo3 173.8(9) . . ?
N18 C18 Mo3 175.0(9) . . ?
N19 C19 Mo3 177.1(12) . . ?
N20 C20 Mo3 174.3(10) . . ?
N21 C21 Mo3 177.2(12) . . ?
N22 C22 Mo3 176.1(9) . . ?
N23 C23 Mo3 176.9(8) . . ?
N24 C24 Mo3 177.7(9) . . ?
N25 C25 C26 111.4(11) . . ?
N25 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N25 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 N26 113.0(9) . . ?
C25 C26 H26A 109.0 . . ?
N26 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
N26 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N26 C27 C28 109.7(10) . . ?
N26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
N26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 N27 110.2(9) . . ?
C27 C28 H28A 109.6 . . ?
N27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
N27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N27 C29 C30 109.8(10) . . ?
N27 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
N27 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N25 C30 C29 110.4(10) . . ?
N25 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
N25 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 N28 109.7(9) . . ?
C32 C31 H31A 109.7 . . ?
N28 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
N28 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N30 C32 C31 111.1(10) . . ?
N30 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
N30 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N30 C33 C34 110.8(10) . . ?
N30 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
N30 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
N29 C34 C33 112.7(9) . . ?
N29 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
N29 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
N29 C35 C36 108.9(10) . . ?
N29 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
N29 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
N28 C36 C35 109.8(9) . . ?
N28 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
N28 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
N31 C37 C38 111.2(13) . . ?
N31 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
N31 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
N32 C38 C37 111.0(11) . . ?
N32 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
N32 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C40 C39 N32 111.6(12) . . ?
C40 C39 H39A 109.3 . . ?
N32 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
N32 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 N33 114.0(13) . . ?
C39 C40 H40A 108.8 . . ?
N33 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
N33 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C42 C41 N33 114.0(15) . . ?
C42 C41 H41A 108.8 . . ?
N33 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
N33 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 N31 114.3(12) . . ?
C41 C42 H42A 108.7 . . ?
N31 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
N31 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
N34 C43 C44 111.4(11) . . ?
N34 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
N34 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
N35 C44 C43 113.6(10) . . ?
N35 C44 H44A 108.9 . . ?
C43 C44 H44A 108.9 . . ?
N35 C44 H44B 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
N35 C45 C46 110.6(10) . . ?
N35 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N35 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 N36 109.7(9) . . ?
C45 C46 H46A 109.7 . . ?
N36 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
N36 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
N36 C47 C48 112.6(10) . . ?
N36 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
N36 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
N34 C48 C47 109.9(10) . . ?
N34 C48 H48A 109.7 . . ?
C47 C48 H48A 109.7 . . ?
N34 C48 H48B 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C50 C49 N37 114.6(14) . . ?
C50 C49 H49A 108.6 . . ?
N37 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
N37 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C49 C50 N38 110.6(15) . . ?
C49 C50 H50A 109.5 . . ?
N38 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
N38 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 N38 112.3(14) . . ?
C52 C51 H51A 109.1 . . ?
N38 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
N38 C51 H51B 109.1 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 N39 115.4(15) . . ?
C51 C52 H52A 108.4 . . ?
N39 C52 H52A 108.4 . . ?
C51 C52 H52B 108.4 . . ?
N39 C52 H52B 108.4 . . ?
H52A C52 H52B 107.5 . . ?
C54 C53 N39 111.3(15) . . ?
C54 C53 H53A 109.4 . . ?
N39 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
N39 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
N37 C54 C53 112.7(14) . . ?
N37 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
N37 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
N40 C55 C56 111.3(10) . . ?
N40 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
N40 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N41 C56 C55 110.6(11) . . ?
N41 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
N41 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
N41 C57 C58 111.2(11) . . ?
N41 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
N41 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 N42 113.5(10) . . ?
C57 C58 H58A 108.9 . . ?
N42 C58 H58A 108.9 . . ?
C57 C58 H58B 108.9 . . ?
N42 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
N42 C59 C60 109.9(11) . . ?
N42 C59 H59A 109.7 . . ?
C60 C59 H59A 109.7 . . ?
N42 C59 H59B 109.7 . . ?
C60 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C59 C60 N40 108.2(10) . . ?
C59 C60 H60A 110.1 . . ?
N40 C60 H60A 110.1 . . ?
C59 C60 H60B 110.1 . . ?
N40 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
C25 N25 C30 114.8(10) . . ?
C25 N25 Cu1 102.2(7) . . ?
C30 N25 Cu1 106.8(8) . . ?
C25 N25 H25 110.9 . . ?
C30 N25 H25 110.9 . . ?
Cu1 N25 H25 110.9 . . ?
C27 N26 C26 114.5(10) . . ?
C27 N26 Cu1 105.2(7) . . ?
C26 N26 Cu1 110.1(7) . . ?
C27 N26 H26 108.9 . . ?
C26 N26 H26 108.9 . . ?
Cu1 N26 H26 108.9 . . ?
C29 N27 C28 115.0(9) . . ?
C29 N27 Cu1 105.2(7) . . ?
C28 N27 Cu1 109.8(7) . . ?
C29 N27 H27 108.9 . . ?
C28 N27 H27 108.9 . . ?
Cu1 N27 H27 108.9 . . ?
C36 N28 C31 114.3(10) . . ?
C36 N28 Cu2 111.5(7) . . ?
C31 N28 Cu2 104.8(7) . . ?
C36 N28 H28 108.7 . . ?
C31 N28 H28 108.7 . . ?
Cu2 N28 H28 108.7 . . ?
C35 N29 C34 112.6(9) . . ?
C35 N29 Cu2 105.3(7) . . ?
C34 N29 Cu2 110.7(7) . . ?
C35 N29 H29 109.4 . . ?
C34 N29 H29 109.4 . . ?
Cu2 N29 H29 109.4 . . ?
C33 N30 C32 115.0(10) . . ?
C33 N30 Cu2 102.1(7) . . ?
C32 N30 Cu2 107.4(8) . . ?
C33 N30 H30 110.6 . . ?
C32 N30 H30 110.6 . . ?
Cu2 N30 H30 110.6 . . ?
C37 N31 C42 115.7(12) . . ?
C37 N31 Cu3 105.8(8) . . ?
C42 N31 Cu3 110.1(9) . . ?
C37 N31 H31 108.3 . . ?
C42 N31 H31 108.3 . . ?
Cu3 N31 H31 108.3 . . ?
C38 N32 C39 115.2(12) . . ?
C38 N32 Cu3 111.1(8) . . ?
C39 N32 Cu3 104.4(9) . . ?
C38 N32 H32 108.6 . . ?
C39 N32 H32 108.6 . . ?
Cu3 N32 H32 108.6 . . ?
C40 N33 C41 116.1(14) . . ?
C40 N33 Cu3 105.8(10) . . ?
C41 N33 Cu3 99.6(9) . . ?
C40 N33 H33 111.5 . . ?
C41 N33 H33 111.5 . . ?
Cu3 N33 H33 111.5 . . ?
C43 N34 C48 115.7(10) . . ?
C43 N34 Cu4 101.7(8) . . ?
C48 N34 Cu4 106.8(8) . . ?
C43 N34 H34 110.7 . . ?
C48 N34 H34 110.7 . . ?
Cu4 N34 H34 110.7 . . ?
C45 N35 C44 113.8(9) . . ?
C45 N35 Cu4 104.3(7) . . ?
C44 N35 Cu4 109.6(8) . . ?
C45 N35 H35 109.7 . . ?
C44 N35 H35 109.7 . . ?
Cu4 N35 H35 109.7 . . ?
C47 N36 C46 112.9(9) . . ?
C47 N36 Cu4 103.7(7) . . ?
C46 N36 Cu4 111.0(7) . . ?
C47 N36 H36 109.7 . . ?
C46 N36 H36 109.7 . . ?
Cu4 N36 H36 109.7 . . ?
C54 N37 C49 111.7(13) . . ?
C54 N37 Cu5 110.6(9) . . ?
C49 N37 Cu5 105.0(9) . . ?
C54 N37 H37 109.8 . . ?
C49 N37 H37 109.8 . . ?
Cu5 N37 H37 109.8 . . ?
C50 N38 C51 113.4(15) . . ?
C50 N38 Cu5 109.8(11) . . ?
C51 N38 Cu5 98.5(10) . . ?
C50 N38 H38 111.5 . . ?
C51 N38 H38 111.5 . . ?
Cu5 N38 H38 111.5 . . ?
C52 N39 C53 113.0(15) . . ?
C52 N39 Cu5 111.2(12) . . ?
C53 N39 Cu5 104.8(10) . . ?
C52 N39 H39 109.2 . . ?
C53 N39 H39 109.2 . . ?
Cu5 N39 H39 109.2 . . ?
C55 N40 C60 112.5(11) . . ?
C55 N40 Cu6 105.2(8) . . ?
C60 N40 Cu6 111.2(7) . . ?
C55 N40 H40 109.3 . . ?
C60 N40 H40 109.3 . . ?
Cu6 N40 H40 109.3 . . ?
C56 N41 C57 116.7(11) . . ?
C56 N41 Cu6 107.9(9) . . ?
C57 N41 Cu6 101.1(7) . . ?
C56 N41 H41 110.2 . . ?
C57 N41 H41 110.2 . . ?
Cu6 N41 H41 110.2 . . ?
C59 N42 C58 113.3(10) . . ?
C59 N42 Cu6 106.0(7) . . ?
C58 N42 Cu6 109.1(8) . . ?
C59 N42 H42 109.4 . . ?
C58 N42 H42 109.4 . . ?
Cu6 N42 H42 109.4 . . ?
O4A Cl1 O1A 128.5(19) . . ?
O4A Cl1 O3A 105.1(19) . . ?
O1A Cl1 O3A 122(2) . . ?
O2B Cl1 O3B 103.0(18) . . ?
O4A Cl1 O2A 117(2) . . ?
O1A Cl1 O2A 80.0(18) . . ?
O3A Cl1 O2A 94(2) . . ?
O2B Cl1 O4B 128(2) . . ?
O3B Cl1 O4B 126.6(19) . . ?
O2B Cl1 O1B 108.5(19) . . ?
O3B Cl1 O1B 63.4(16) . . ?
O4B Cl1 O1B 83.7(18) . . ?
Cl1 O1A O2A 50.6(14) . . ?
Cl1 O2A O1A 49.4(13) . . ?
Cl1 O1B O3B 55.2(15) . . ?
Cl1 O3B O1B 61.3(16) . . ?
N43 C61 C62 179.5(13) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N44 C64 C63 178(2) . . ?
N45 C65 C66 172(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N46 C67 C68 176(2) . . ?

_refine_diff_density_max         4.840
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.219


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1426776'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C60 H84 Cu4 Mo3 N36, 0.5(Cl O4), 38.5(O)'
_chemical_formula_sum            'C60 H84 Cl0.50 Cu4 Mo3 N36 O40.50'
_chemical_formula_weight         2517.33

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

_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'

_cell_length_a                   33.5532(15)
_cell_length_b                   16.9349(7)
_cell_length_c                   27.2581(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15488.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.25

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             5082
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            111283
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.962
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20401
_reflns_number_gt                15704
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 The crystal contains very large channels of highly disordered solvent
 (most likely water) and anions which couldn't be identified. As a result,
 large voids still remain which reduce the over-all accuracy of the structure.
 
 The hydrogens belonging to water molecules (O4 to O26), disordered for the
 most part, couldn't be properly located and are therefore missing. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1007P)²+182.2543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20401
_refine_ls_number_parameters     773
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1086
_refine_ls_wR_factor_ref         0.3113
_refine_ls_wR_factor_gt          0.2902
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.917
_refine_diff_density_rms         0.318

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 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 ?

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
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 ?

