# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_TpiPrMoOOPh-mu-SCuMe3tcn_decg10
_database_code_depnum_ccdc_archive 'CCDC 1576257'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Tp(Pr)MoO(OPh)(mu-S)Cu(Me3TACN)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H57 B Cu Mo N10 O2 S'
_chemical_formula_weight         852.25

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.144(4)
_cell_length_b                   12.088(3)
_cell_length_c                   24.020(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.228(5)
_cell_angle_gamma                90
_cell_volume                     4680(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1636
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      22.26

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22336
_diffrn_reflns_av_unetI/netI     0.2382
_diffrn_reflns_av_R_equivalents  0.1667
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.263
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8209
_reflns_number_gt                3302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0963P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8207
_refine_ls_number_parameters     529
_refine_ls_number_restraints     802
_refine_ls_R_factor_all          0.1864
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1789
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_restrained_S_all      0.787
_refine_ls_shift/su_max          0.002
_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
C1 C 0.0779(15) 0.4535(18) 0.1398(7) 0.072(4) Uani 0.521(11) 1 d D U P A 1
H1A H 0.098869 0.383060 0.156242 0.086 Uiso 0.521(11) 1 calc R U P A 1
H1B H 0.024761 0.436654 0.118895 0.086 Uiso 0.521(11) 1 calc R U P A 1
C2 C 0.1368(12) 0.490(2) 0.0994(7) 0.069(5) Uani 0.521(11) 1 d D U P A 1
H2A H 0.112443 0.549273 0.075267 0.083 Uiso 0.521(11) 1 calc R U P A 1
H2B H 0.152997 0.427537 0.075658 0.083 Uiso 0.521(11) 1 calc R U P A 1
C3 C 0.2428(14) 0.661(2) 0.1227(11) 0.070(4) Uani 0.521(11) 1 d D U P A 1
H3A H 0.290439 0.680641 0.148664 0.084 Uiso 0.521(11) 1 calc R U P A 1
H3B H 0.261378 0.665945 0.084199 0.084 Uiso 0.521(11) 1 calc R U P A 1
C4 C 0.1692(17) 0.7468(18) 0.1301(6) 0.075(4) Uani 0.521(11) 1 d D U P A 1
H4A H 0.185484 0.823952 0.122161 0.090 Uiso 0.521(11) 1 calc R U P A 1
H4B H 0.118337 0.727043 0.107335 0.090 Uiso 0.521(11) 1 calc R U P A 1
C5 C 0.0692(10) 0.7327(14) 0.1973(9) 0.085(5) Uani 0.521(11) 1 d D U P A 1
H5A H 0.059898 0.730304 0.237680 0.102 Uiso 0.521(11) 1 calc R U P A 1
H5B H 0.046899 0.803698 0.182381 0.102 Uiso 0.521(11) 1 calc R U P A 1
C6 C 0.0230(10) 0.6379(15) 0.1684(10) 0.087(5) Uani 0.521(11) 1 d D U P A 1
H6A H -0.036515 0.641377 0.176269 0.104 Uiso 0.521(11) 1 calc R U P A 1
H6B H 0.027428 0.643919 0.127531 0.104 Uiso 0.521(11) 1 calc R U P A 1
C1A C 0.0543(13) 0.502(3) 0.1262(7) 0.074(5) Uani 0.479(11) 1 d D U P A 2
H1A1 H 0.011423 0.445039 0.117542 0.088 Uiso 0.479(11) 1 calc R U P A 2
H1A2 H 0.041712 0.568191 0.102864 0.088 Uiso 0.479(11) 1 calc R U P A 2
C2A C 0.1373(12) 0.460(2) 0.1171(10) 0.068(5) Uani 0.479(11) 1 d D U P A 2
H2A1 H 0.140160 0.443891 0.076757 0.082 Uiso 0.479(11) 1 calc R U P A 2
H2A2 H 0.143752 0.388078 0.136947 0.082 Uiso 0.479(11) 1 calc R U P A 2
C3A C 0.2126(19) 0.625(2) 0.1011(10) 0.067(4) Uani 0.479(11) 1 d D U P A 2
H3A1 H 0.160527 0.630285 0.077355 0.081 Uiso 0.479(11) 1 calc R U P A 2
H3A2 H 0.260412 0.624267 0.077014 0.081 Uiso 0.479(11) 1 calc R U P A 2
C4A C 0.2199(14) 0.724(2) 0.1453(8) 0.074(4) Uani 0.479(11) 1 d D U P A 2
H4A1 H 0.276473 0.721171 0.163455 0.089 Uiso 0.479(11) 1 calc R U P A 2
H4A2 H 0.215104 0.794117 0.124354 0.089 Uiso 0.479(11) 1 calc R U P A 2
C5A C 0.0720(10) 0.7309(14) 0.1694(10) 0.083(5) Uani 0.479(11) 1 d D U P A 2
H5A1 H 0.067388 0.720606 0.128456 0.100 Uiso 0.479(11) 1 calc R U P A 2
H5A2 H 0.048897 0.804511 0.177809 0.100 Uiso 0.479(11) 1 calc R U P A 2
C6A C 0.0217(10) 0.6426(15) 0.1966(11) 0.090(5) Uani 0.479(11) 1 d D U P A 2
H6A1 H 0.020034 0.658208 0.236987 0.107 Uiso 0.479(11) 1 calc R U P A 2
H6A2 H -0.035948 0.643724 0.180204 0.107 Uiso 0.479(11) 1 calc R U P A 2
C7 C 0.0114(7) 0.4618(12) 0.2268(5) 0.091(4) Uani 1 1 d . U . . .
H7A H 0.005116 0.501728 0.261818 0.137 Uiso 1 1 calc R U . . .
H7B H 0.041625 0.392665 0.234455 0.137 Uiso 1 1 calc R U . . .
H7C H -0.043486 0.445150 0.209338 0.137 Uiso 1 1 calc R U . . .
C8 C 0.2858(7) 0.4658(11) 0.1307(5) 0.087(4) Uani 1 1 d . U . . .
H8A H 0.309054 0.478702 0.094411 0.130 Uiso 1 1 calc R U . . .
H8B H 0.270732 0.387568 0.133878 0.130 Uiso 1 1 calc R U . . .
H8C H 0.327108 0.485048 0.160531 0.130 Uiso 1 1 calc R U . . .
C9 C 0.1957(8) 0.8068(9) 0.2315(5) 0.087(4) Uani 1 1 d . U . . .
H9A H 0.254396 0.789969 0.240099 0.131 Uiso 1 1 calc R U . . .
H9B H 0.165189 0.800521 0.265487 0.131 Uiso 1 1 calc R U . . .
H9C H 0.190328 0.882206 0.216796 0.131 Uiso 1 1 calc R U . . .
C13 C 0.5019(6) 0.4217(8) 0.4313(4) 0.045(2) Uani 1 1 d . U . . .
H13 H 0.535561 0.426496 0.464926 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5304(6) 0.4313(8) 0.3782(4) 0.049(2) Uani 1 1 d . U . . .
H14 H 0.585856 0.443450 0.368259 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4592(6) 0.4191(7) 0.3421(4) 0.039(2) Uani 1 1 d . U . . .
C16 C 0.4561(7) 0.4213(8) 0.2795(4) 0.049(2) Uani 1 1 d . U . . .
H16 H 0.400540 0.392994 0.265456 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5210(7) 0.3491(9) 0.2568(4) 0.065(3) Uani 1 1 d . U . . .
H17A H 0.576031 0.377439 0.268703 0.098 Uiso 1 1 calc R U . . .
H17B H 0.514726 0.348707 0.216009 0.098 Uiso 1 1 calc R U . . .
H17C H 0.514869 0.273529 0.270855 0.098 Uiso 1 1 calc R U . . .
C18 C 0.4641(7) 0.5420(8) 0.2603(4) 0.059(3) Uani 1 1 d . U . . .
H18A H 0.420576 0.586822 0.276087 0.089 Uiso 1 1 calc R U . . .
H18B H 0.458114 0.545301 0.219475 0.089 Uiso 1 1 calc R U . . .
H18C H 0.518620 0.570906 0.272994 0.089 Uiso 1 1 calc R U . . .
C22S C 0.0413(7) 0.2226(9) 0.4890(4) 0.052(3) Uani 1 1 d . U . . .
C23 C 0.3459(6) 0.1687(8) 0.4977(4) 0.050(3) Uani 1 1 d . U . . .
H23 H 0.372976 0.167753 0.533823 0.060 Uiso 1 1 calc R U . . .
C23S C 0.1270(6) 0.2612(9) 0.4942(5) 0.070(3) Uani 1 1 d . U . . .
H23A H 0.159676 0.211939 0.519326 0.104 Uiso 1 1 calc R U . . .
H23B H 0.128577 0.336462 0.509412 0.104 Uiso 1 1 calc R U . . .
H23C H 0.150409 0.261151 0.457438 0.104 Uiso 1 1 calc R U . . .
C24 C 0.3126(6) 0.0783(9) 0.4693(4) 0.047(3) Uani 1 1 d . U . . .
H24 H 0.311192 0.004298 0.482532 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2814(6) 0.1164(8) 0.4175(4) 0.039(2) Uani 1 1 d . U . . .
C26 C 0.2409(6) 0.0523(8) 0.3690(4) 0.048(2) Uani 1 1 d . U . . .
H26 H 0.207613 0.104210 0.344262 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3060(7) -0.0019(9) 0.3363(5) 0.064(3) Uani 1 1 d . U . . .
H27A H 0.337346 0.054908 0.317311 0.097 Uiso 1 1 calc R U . . .
H27B H 0.279466 -0.051859 0.308530 0.097 Uiso 1 1 calc R U . . .
H27C H 0.343832 -0.044145 0.361546 0.097 Uiso 1 1 calc R U . . .
C28 C 0.1832(7) -0.0354(9) 0.3919(5) 0.074(4) Uani 1 1 d . U . . .
H28A H 0.214976 -0.083547 0.418090 0.111 Uiso 1 1 calc R U . . .
H28B H 0.158832 -0.079870 0.361046 0.111 Uiso 1 1 calc R U . . .
H28C H 0.138827 0.001049 0.411282 0.111 Uiso 1 1 calc R U . . .
C33 C 0.2603(6) 0.5268(8) 0.5112(4) 0.040(2) Uani 1 1 d . U . . .
H33 H 0.286422 0.537971 0.547246 0.048 Uiso 1 1 calc R U . . .
C34 C 0.1873(6) 0.5767(8) 0.4910(4) 0.046(2) Uani 1 1 d . U . . .
H34 H 0.153684 0.627438 0.509879 0.055 Uiso 1 1 calc R U . . .
C35 C 0.1741(6) 0.5358(8) 0.4368(4) 0.039(2) Uani 1 1 d . U . . .
C36 C 0.1016(6) 0.5628(8) 0.3965(4) 0.045(2) Uani 1 1 d . U . . .
H36 H 0.109311 0.520769 0.361296 0.054 Uiso 1 1 calc R U . . .
C37 C 0.0206(6) 0.5211(9) 0.4209(4) 0.056(3) Uani 1 1 d . U . . .
H37A H 0.025352 0.441776 0.428832 0.084 Uiso 1 1 calc R U . . .
H37B H -0.026168 0.534040 0.393900 0.084 Uiso 1 1 calc R U . . .
H37C H 0.011308 0.561185 0.455484 0.084 Uiso 1 1 calc R U . . .
C38 C 0.0992(6) 0.6854(8) 0.3819(4) 0.056(3) Uani 1 1 d . U . . .
H38A H 0.100300 0.729196 0.416309 0.084 Uiso 1 1 calc R U . . .
H38B H 0.048241 0.701724 0.359317 0.084 Uiso 1 1 calc R U . . .
H38C H 0.147455 0.704194 0.360829 0.084 Uiso 1 1 calc R U . . .
C39 C 0.2654(6) 0.2220(8) 0.2424(4) 0.044(2) Uani 1 1 d . U . . .
C40 C 0.3219(7) 0.1946(9) 0.2035(4) 0.059(3) Uani 1 1 d . U . . .
H40 H 0.379557 0.207160 0.211080 0.070 Uiso 1 1 calc R U . . .
C41 C 0.2922(7) 0.1474(9) 0.1518(4) 0.062(3) Uani 1 1 d . U . . .
H41 H 0.330028 0.128758 0.124422 0.075 Uiso 1 1 calc R U . . .
C42 C 0.2076(8) 0.1285(10) 0.1415(5) 0.074(4) Uani 1 1 d . U . . .
H42 H 0.187280 0.093247 0.108102 0.089 Uiso 1 1 calc R U . . .
C43 C 0.1543(7) 0.1619(9) 0.1806(4) 0.063(3) Uani 1 1 d . U . . .
H43 H 0.096451 0.151797 0.172780 0.076 Uiso 1 1 calc R U . . .
C44 C 0.1811(6) 0.2108(8) 0.2323(4) 0.051(3) Uani 1 1 d . U . . .
H44 H 0.142848 0.234428 0.258504 0.061 Uiso 1 1 calc R U . . .
B1 B 0.3633(7) 0.3812(9) 0.4751(4) 0.036(2) Uani 1 1 d . U . . .
N1 N 0.0586(5) 0.5317(9) 0.1884(4) 0.066(2) Uani 1 1 d D U . . .
N2 N 0.2126(5) 0.5336(8) 0.1353(3) 0.056(2) Uani 1 1 d D U . . .
N3 N 0.1610(6) 0.7272(7) 0.1891(3) 0.063(2) Uani 1 1 d D U . . .
N11 N 0.3925(5) 0.4021(6) 0.3732(3) 0.0366(16) Uani 1 1 d . U . . .
N12 N 0.4207(5) 0.4047(6) 0.4281(3) 0.0396(18) Uani 1 1 d . U . . .
N21 N 0.2947(4) 0.2284(6) 0.4154(3) 0.0375(17) Uani 1 1 d . U . . .
N21S N -0.0250(7) 0.1922(10) 0.4849(5) 0.091(4) Uani 1 1 d . U . . .
N22 N 0.3332(5) 0.2593(6) 0.4648(3) 0.0411(19) Uani 1 1 d . U . . .
N31 N 0.2345(5) 0.4644(6) 0.4248(3) 0.0369(16) Uani 1 1 d . U . . .
N32 N 0.2887(4) 0.4586(6) 0.4706(3) 0.0377(17) Uani 1 1 d . U . . .
S1 S 0.24584(17) 0.5148(2) 0.29592(11) 0.0479(7) Uani 1 1 d . U . . .
Cu1 Cu 0.18407(7) 0.55614(11) 0.21895(5) 0.0446(4) Uani 1 1 d . U . . .
Mo1 Mo 0.25167(5) 0.36045(7) 0.35008(3) 0.0370(3) Uani 1 1 d . U . . .
O1 O 0.1535(3) 0.3114(5) 0.3531(3) 0.0417(15) Uani 1 1 d . U . . .
O2 O 0.2963(4) 0.2610(5) 0.2940(2) 0.0426(15) Uani 1 1 d . U . . .
H1 H 0.410(4) 0.386(6) 0.518(3) 0.03(2) Uiso 1 1 d . . . . .


_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
C1 C2 1.464(19) . ?
C1 N1 1.548(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.549(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.59(2) . ?
C3 N2 1.65(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.451(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.51(2) . ?
C5 N3 1.508(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.477(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1A C2A 1.463(19) . ?
C1A N1 1.536(15) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A N2 1.553(15) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A N2 1.38(3) . ?
C3A C4A 1.59(2) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A N3 1.460(16) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A N3 1.489(17) . ?
C5A C6A 1.51(2) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A N1 1.485(17) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7 N1 1.490(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.448(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N3 1.486(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 N12 1.326(11) . ?
C13 C14 1.385(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(13) . ?
C14 H14 0.9500 . ?
C15 N11 1.360(11) . ?
C15 C16 1.502(12) . ?
C16 C17 1.491(13) . ?
C16 C18 1.539(13) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22S N21S 1.131(12) . ?
C22S C23S 1.459(14) . ?
C23 N22 1.358(11) . ?
C23 C24 1.381(13) . ?
C23 H23 0.9500 . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C24 C25 1.394(12) . ?
C24 H24 0.9500 . ?
C25 N21 1.371(11) . ?
C25 C26 1.516(12) . ?
C26 C27 1.500(13) . ?
C26 C28 1.534(13) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 N32 1.376(11) . ?
C33 C34 1.387(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(12) . ?
C34 H34 0.9500 . ?
C35 N31 1.344(11) . ?
C35 C36 1.511(12) . ?
C36 C38 1.523(12) . ?
C36 C37 1.548(13) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.375(12) . ?
C39 C40 1.382(13) . ?
C39 O2 1.392(10) . ?
C40 C41 1.425(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.370(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.420(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
B1 N32 1.524(12) . ?
B1 N12 1.527(13) . ?
B1 N22 1.567(13) . ?
B1 H1 1.24(7) . ?
N1 Cu1 2.136(9) . ?
N2 Cu1 2.104(8) . ?
N3 Cu1 2.214(9) . ?
N11 N12 1.370(9) . ?
N11 Mo1 2.364(7) . ?
N21 N22 1.360(9) . ?
N21 Mo1 2.318(7) . ?
N31 N32 1.370(9) . ?
N31 Mo1 2.220(7) . ?
S1 Cu1 2.111(3) . ?
S1 Mo1 2.273(3) . ?
Mo1 O1 1.698(6) . ?
Mo1 O2 1.972(6) . ?

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
C2 C1 N1 118.8(19) . . ?
C2 C1 H1A 107.6 . . ?
N1 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
N1 C1 H1B 107.6 . . ?
H1A C1 H1B 107.1 . . ?
C1 C2 N2 104.9(15) . . ?
C1 C2 H2A 110.8 . . ?
N2 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
N2 C2 H2B 110.8 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 N2 110.9(17) . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C3 96.5(14) . . ?
N3 C4 H4A 112.5 . . ?
C3 C4 H4A 112.5 . . ?
N3 C4 H4B 112.5 . . ?
C3 C4 H4B 112.5 . . ?
H4A C4 H4B 110.0 . . ?
C6 C5 N3 111.7(13) . . ?
C6 C5 H5A 109.3 . . ?
N3 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N3 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 C5 109.6(13) . . ?
N1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C2A C1A N1 103.6(16) . . ?
C2A C1A H1A1 111.0 . . ?
N1 C1A H1A1 111.0 . . ?
C2A C1A H1A2 111.0 . . ?
N1 C1A H1A2 111.0 . . ?
H1A1 C1A H1A2 109.0 . . ?
C1A C2A N2 118(2) . . ?
C1A C2A H2A1 107.9 . . ?
N2 C2A H2A1 107.9 . . ?
C1A C2A H2A2 107.9 . . ?
N2 C2A H2A2 107.9 . . ?
H2A1 C2A H2A2 107.2 . . ?
N2 C3A C4A 101.8(17) . . ?
N2 C3A H3A1 111.4 . . ?
C4A C3A H3A1 111.4 . . ?
N2 C3A H3A2 111.4 . . ?
C4A C3A H3A2 111.4 . . ?
H3A1 C3A H3A2 109.3 . . ?
N3 C4A C3A 118.4(18) . . ?
N3 C4A H4A1 107.7 . . ?
C3A C4A H4A1 107.7 . . ?
N3 C4A H4A2 107.7 . . ?
C3A C4A H4A2 107.7 . . ?
H4A1 C4A H4A2 107.1 . . ?
N3 C5A C6A 112.0(13) . . ?
N3 C5A H5A1 109.2 . . ?
C6A C5A H5A1 109.2 . . ?
N3 C5A H5A2 109.2 . . ?
C6A C5A H5A2 109.2 . . ?
H5A1 C5A H5A2 107.9 . . ?
N1 C6A C5A 110.6(14) . . ?
N1 C6A H6A1 109.5 . . ?
C5A C6A H6A1 109.5 . . ?
N1 C6A H6A2 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108.1 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N12 C13 C14 109.8(9) . . ?
N12 C13 H13 125.1 . . ?
C14 C13 H13 125.1 . . ?
C13 C14 C15 104.8(9) . . ?
C13 C14 H14 127.6 . . ?
C15 C14 H14 127.6 . . ?
N11 C15 C14 108.9(9) . . ?
N11 C15 C16 124.6(9) . . ?
C14 C15 C16 126.5(9) . . ?
C17 C16 C15 111.7(9) . . ?
C17 C16 C18 111.9(9) . . ?
C15 C16 C18 108.6(8) . . ?
C17 C16 H16 108.2 . . ?
C15 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N21S C22S C23S 179.7(14) . . ?
N22 C23 C24 108.0(9) . . ?
N22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
C22S C23S H23A 109.5 . . ?
C22S C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
C22S C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
C23 C24 C25 106.8(9) . . ?
C23 C24 H24 126.6 . . ?
C25 C24 H24 126.6 . . ?
N21 C25 C24 108.0(8) . . ?
N21 C25 C26 122.5(8) . . ?
C24 C25 C26 129.4(9) . . ?
C27 C26 C25 110.0(8) . . ?
C27 C26 C28 110.1(9) . . ?
C25 C26 C28 108.8(8) . . ?
C27 C26 H26 109.3 . . ?
C25 C26 H26 109.3 . . ?
C28 C26 H26 109.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N32 C33 C34 108.8(9) . . ?
N32 C33 H33 125.6 . . ?
C34 C33 H33 125.6 . . ?
C33 C34 C35 104.7(9) . . ?
C33 C34 H34 127.7 . . ?
C35 C34 H34 127.7 . . ?
N31 C35 C34 110.7(8) . . ?
N31 C35 C36 123.1(8) . . ?
C34 C35 C36 126.2(9) . . ?
C35 C36 C38 111.5(8) . . ?
C35 C36 C37 109.1(8) . . ?
C38 C36 C37 113.1(8) . . ?
C35 C36 H36 107.6 . . ?
C38 C36 H36 107.6 . . ?
C37 C36 H36 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 122.9(10) . . ?
C44 C39 O2 119.5(9) . . ?
C40 C39 O2 117.7(9) . . ?
C39 C40 C41 118.8(10) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C42 C41 C40 120.0(10) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 118.5(11) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C42 C43 C44 123.4(10) . . ?
C42 C43 H43 118.3 . . ?
C44 C43 H43 118.3 . . ?
C39 C44 C43 116.4(10) . . ?
C39 C44 H44 121.8 . . ?
C43 C44 H44 121.8 . . ?
N32 B1 N12 110.1(8) . . ?
N32 B1 N22 109.2(8) . . ?
N12 B1 N22 104.7(8) . . ?
N32 B1 H1 118(3) . . ?
N12 B1 H1 103(3) . . ?
N22 B1 H1 110(3) . . ?
C6 N1 C7 119.4(12) . . ?
C6A N1 C7 102.0(11) . . ?
C6A N1 C1A 110.0(16) . . ?
C7 N1 C1A 118.2(14) . . ?
C6 N1 C1 112.1(14) . . ?
C7 N1 C1 104.6(11) . . ?
C6 N1 Cu1 109.6(9) . . ?
C6A N1 Cu1 102.1(9) . . ?
C7 N1 Cu1 112.0(7) . . ?
C1A N1 Cu1 110.9(9) . . ?
C1 N1 Cu1 96.7(10) . . ?
C3A N2 C8 112.4(14) . . ?
C8 N2 C2 112.7(14) . . ?
C3A N2 C2A 108.7(17) . . ?
C8 N2 C2A 106.3(13) . . ?
C8 N2 C3 105.3(11) . . ?
C2 N2 C3 116.7(14) . . ?
C3A N2 Cu1 118.2(10) . . ?
C8 N2 Cu1 111.8(7) . . ?
C2 N2 Cu1 111.5(9) . . ?
C2A N2 Cu1 97.7(10) . . ?
C3 N2 Cu1 97.9(10) . . ?
C4 N3 C9 120.8(14) . . ?
C4A N3 C9 106.1(12) . . ?
C4A N3 C5A 115.3(15) . . ?
C9 N3 C5A 121.2(12) . . ?
C4 N3 C5 105.3(14) . . ?
C9 N3 C5 102.6(10) . . ?
C4 N3 Cu1 116.5(10) . . ?
C4A N3 Cu1 95.8(12) . . ?
C9 N3 Cu1 109.4(6) . . ?
C5A N3 Cu1 105.8(8) . . ?
C5 N3 Cu1 98.5(8) . . ?
C15 N11 N12 107.1(7) . . ?
C15 N11 Mo1 133.2(6) . . ?
N12 N11 Mo1 119.5(5) . . ?
C13 N12 N11 109.4(7) . . ?
C13 N12 B1 128.7(8) . . ?
N11 N12 B1 121.7(7) . . ?
N22 N21 C25 107.7(7) . . ?
N22 N21 Mo1 120.4(5) . . ?
C25 N21 Mo1 131.5(6) . . ?
C23 N22 N21 109.4(8) . . ?
C23 N22 B1 129.1(8) . . ?
N21 N22 B1 121.2(7) . . ?
C35 N31 N32 107.4(7) . . ?
C35 N31 Mo1 131.4(6) . . ?
N32 N31 Mo1 121.1(6) . . ?
N31 N32 C33 108.4(7) . . ?
N31 N32 B1 123.7(7) . . ?
C33 N32 B1 127.7(8) . . ?
Cu1 S1 Mo1 134.27(13) . . ?
N2 Cu1 S1 133.5(2) . . ?
N2 Cu1 N1 84.8(3) . . ?
S1 Cu1 N1 131.3(3) . . ?
N2 Cu1 N3 81.6(3) . . ?
S1 Cu1 N3 124.6(2) . . ?
N1 Cu1 N3 83.1(4) . . ?
O1 Mo1 O2 101.2(3) . . ?
O1 Mo1 N31 90.2(3) . . ?
O2 Mo1 N31 164.6(3) . . ?
O1 Mo1 S1 107.6(2) . . ?
O2 Mo1 S1 96.54(19) . . ?
N31 Mo1 S1 89.7(2) . . ?
O1 Mo1 N21 88.6(3) . . ?
O2 Mo1 N21 86.3(3) . . ?
N31 Mo1 N21 83.6(3) . . ?
S1 Mo1 N21 162.54(19) . . ?
O1 Mo1 N11 162.2(3) . . ?
O2 Mo1 N11 84.6(2) . . ?
N31 Mo1 N11 81.5(3) . . ?
S1 Mo1 N11 88.17(19) . . ?
N21 Mo1 N11 74.9(2) . . ?
C39 O2 Mo1 133.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 48(3) . . . . ?
N2 C3 C4 N3 63(2) . . . . ?
N3 C5 C6 N1 56.2(19) . . . . ?
N1 C1A C2A N2 -54(3) . . . . ?
N2 C3A C4A N3 -52(3) . . . . ?
N3 C5A C6A N1 -55(2) . . . . ?
N12 C13 C14 C15 0.2(11) . . . . ?
C13 C14 C15 N11 -0.5(11) . . . . ?
C13 C14 C15 C16 -179.1(9) . . . . ?
N11 C15 C16 C17 -130.5(10) . . . . ?
C14 C15 C16 C17 47.9(13) . . . . ?
N11 C15 C16 C18 105.6(10) . . . . ?
C14 C15 C16 C18 -76.0(12) . . . . ?
N22 C23 C24 C25 1.7(12) . . . . ?
C23 C24 C25 N21 -1.0(11) . . . . ?
C23 C24 C25 C26 177.7(9) . . . . ?
N21 C25 C26 C27 98.2(11) . . . . ?
C24 C25 C26 C27 -80.4(13) . . . . ?
N21 C25 C26 C28 -141.1(9) . . . . ?
C24 C25 C26 C28 40.3(14) . . . . ?
N32 C33 C34 C35 -0.4(11) . . . . ?
C33 C34 C35 N31 0.8(11) . . . . ?
C33 C34 C35 C36 178.9(9) . . . . ?
N31 C35 C36 C38 -119.6(10) . . . . ?
C34 C35 C36 C38 62.5(13) . . . . ?
N31 C35 C36 C37 114.8(10) . . . . ?
C34 C35 C36 C37 -63.1(12) . . . . ?
C44 C39 C40 C41 -3.4(17) . . . . ?
O2 C39 C40 C41 175.8(9) . . . . ?
C39 C40 C41 C42 -0.6(17) . . . . ?
C40 C41 C42 C43 3.5(18) . . . . ?
C41 C42 C43 C44 -2.7(19) . . . . ?
C40 C39 C44 C43 4.2(16) . . . . ?
O2 C39 C44 C43 -174.9(9) . . . . ?
C42 C43 C44 C39 -1.1(17) . . . . ?
C5 C6 N1 C7 106.7(15) . . . . ?
C5 C6 N1 C1 -130.6(16) . . . . ?
C5 C6 N1 Cu1 -24.4(17) . . . . ?
C5A C6A N1 C7 169.3(14) . . . . ?
C5A C6A N1 C1A -64.4(19) . . . . ?
C5A C6A N1 Cu1 53.5(16) . . . . ?
C2A C1A N1 C6A 134.0(19) . . . . ?
C2A C1A N1 C7 -110(2) . . . . ?
C2A C1A N1 Cu1 22(2) . . . . ?
C2 C1 N1 C6 60(3) . . . . ?
C2 C1 N1 C7 -169(2) . . . . ?
C2 C1 N1 Cu1 -54(2) . . . . ?
C4A C3A N2 C8 -113.8(17) . . . . ?
C4A C3A N2 C2A 128.7(18) . . . . ?
C4A C3A N2 Cu1 19(2) . . . . ?
C1 C2 N2 C8 113(2) . . . . ?
C1 C2 N2 C3 -125(2) . . . . ?
C1 C2 N2 Cu1 -14(2) . . . . ?
C1A C2A N2 C3A -68(3) . . . . ?
C1A C2A N2 C8 170.5(19) . . . . ?
C1A C2A N2 Cu1 55(2) . . . . ?
C4 C3 N2 C8 -176.5(15) . . . . ?
C4 C3 N2 C2 58(2) . . . . ?
C4 C3 N2 Cu1 -61.3(16) . . . . ?
C3 C4 N3 C9 102.5(17) . . . . ?
C3 C4 N3 C5 -142.3(16) . . . . ?
C3 C4 N3 Cu1 -34(2) . . . . ?
C3A C4A N3 C9 165(2) . . . . ?
C3A C4A N3 C5A -57(3) . . . . ?
C3A C4A N3 Cu1 53(2) . . . . ?
C6A C5A N3 C4A 128.2(18) . . . . ?
C6A C5A N3 C9 -101.5(16) . . . . ?
C6A C5A N3 Cu1 23.7(18) . . . . ?
C6 C5 N3 C4 66.8(18) . . . . ?
C6 C5 N3 C9 -166.0(14) . . . . ?
C6 C5 N3 Cu1 -53.8(15) . . . . ?
C14 C15 N11 N12 0.7(10) . . . . ?
C16 C15 N11 N12 179.3(8) . . . . ?
C14 C15 N11 Mo1 -174.7(6) . . . . ?
C16 C15 N11 Mo1 3.9(14) . . . . ?
C14 C13 N12 N11 0.2(11) . . . . ?
C14 C13 N12 B1 175.3(9) . . . . ?
C15 N11 N12 C13 -0.5(9) . . . . ?
Mo1 N11 N12 C13 175.6(6) . . . . ?
C15 N11 N12 B1 -176.0(8) . . . . ?
Mo1 N11 N12 B1 0.1(10) . . . . ?
N32 B1 N12 C13 129.9(9) . . . . ?
N22 B1 N12 C13 -112.9(10) . . . . ?
N32 B1 N12 N11 -55.6(11) . . . . ?
N22 B1 N12 N11 61.7(10) . . . . ?
C24 C25 N21 N22 -0.1(10) . . . . ?
C26 C25 N21 N22 -178.9(8) . . . . ?
C24 C25 N21 Mo1 -172.8(6) . . . . ?
C26 C25 N21 Mo1 8.4(13) . . . . ?
C24 C23 N22 N21 -1.8(11) . . . . ?
C24 C23 N22 B1 -175.7(9) . . . . ?
C25 N21 N22 C23 1.2(10) . . . . ?
Mo1 N21 N22 C23 174.9(6) . . . . ?
C25 N21 N22 B1 175.6(8) . . . . ?
Mo1 N21 N22 B1 -10.7(10) . . . . ?
N32 B1 N22 C23 -125.1(10) . . . . ?
N12 B1 N22 C23 117.0(10) . . . . ?
N32 B1 N22 N21 61.7(11) . . . . ?
N12 B1 N22 N21 -56.2(10) . . . . ?
C34 C35 N31 N32 -0.8(10) . . . . ?
C36 C35 N31 N32 -179.0(8) . . . . ?
C34 C35 N31 Mo1 176.0(6) . . . . ?
C36 C35 N31 Mo1 -2.2(13) . . . . ?
C35 N31 N32 C33 0.5(9) . . . . ?
Mo1 N31 N32 C33 -176.6(5) . . . . ?
C35 N31 N32 B1 176.3(8) . . . . ?
Mo1 N31 N32 B1 -0.9(11) . . . . ?
C34 C33 N32 N31 -0.1(10) . . . . ?
C34 C33 N32 B1 -175.6(9) . . . . ?
N12 B1 N32 N31 58.5(11) . . . . ?
N22 B1 N32 N31 -56.0(11) . . . . ?
N12 B1 N32 C33 -126.6(9) . . . . ?
N22 B1 N32 C33 118.9(9) . . . . ?
C44 C39 O2 Mo1 -28.6(13) . . . . ?
C40 C39 O2 Mo1 152.2(7) . . . . ?

_refine_diff_density_max         0.849
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.123




####################################################################### 
# 
# 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_TpiPrMoOOC6H4-2-tBu-mu-SCuMe3tcn_decg6
_database_code_depnum_ccdc_archive 'CCDC 1576258'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Tp(Pr)MoO(OC6H4-2-tBu)(mu-S)Cu(Me3TACN)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H65 B Cu Mo N10 O2 S'
_chemical_formula_weight         908.36

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6337(18)
_cell_length_b                   27.995(4)
_cell_length_c                   14.248(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.270(4)
_cell_angle_gamma                90
_cell_volume                     4454.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1071
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      19.19

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.053
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_max          0.278
_exptl_absorpt_coefficient_mu    0.850
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28009
_diffrn_reflns_av_unetI/netI     0.3312
_diffrn_reflns_av_R_equivalents  0.1716
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.455
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10418
_reflns_number_gt                4018
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10418
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_restrained_S_all      0.740
_refine_ls_shift/su_max          0.000
_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 0.83277(6) 0.13274(2) 0.09347(4) 0.01568(15) Uani 1 1 d . . . . .
Cu1 Cu 0.89407(9) 0.26396(3) 0.13147(6) 0.0244(2) Uani 1 1 d . . . . .
S1 S 0.76916(17) 0.21045(6) 0.06257(12) 0.0192(4) Uani 1 1 d . . . . .
O1 O 0.9824(4) 0.13578(16) 0.1297(3) 0.0239(12) Uani 1 1 d . . . . .
N1 N 0.8869(5) 0.31787(19) 0.2379(4) 0.0221(15) Uani 1 1 d . . . . .
C1 C 0.9965(7) 0.3060(2) 0.3173(5) 0.029(2) Uani 1 1 d . . . . .
H1A H 0.985220 0.275000 0.346880 0.035 Uiso 1 1 calc R U . . .
H1B H 1.009959 0.330757 0.368850 0.035 Uiso 1 1 calc R U . . .
B1 B 0.6954(8) 0.0511(3) -0.0744(6) 0.025(2) Uani 1 1 d . . . . .
H1 H 0.657732 0.027129 -0.125781 0.030 Uiso 1 1 calc R U . . .
O2 O 0.7930(4) 0.12912(15) 0.2210(3) 0.0176(11) Uani 1 1 d . . . . .
N2 N 1.0827(5) 0.27159(19) 0.1916(4) 0.0234(15) Uani 1 1 d . . . . .
C2 C 1.1055(6) 0.3032(2) 0.2783(4) 0.0249(19) Uani 1 1 d . . . . .
H2A H 1.126065 0.335578 0.260351 0.030 Uiso 1 1 calc R U . . .
H2B H 1.174668 0.290779 0.330129 0.030 Uiso 1 1 calc R U . . .
N3 N 0.9167(6) 0.3283(2) 0.0483(4) 0.0274(16) Uani 1 1 d . . . . .
C3 C 1.1205(7) 0.2947(2) 0.1107(5) 0.0273(19) Uani 1 1 d . . . . .
H3A H 1.113739 0.271242 0.057389 0.033 Uiso 1 1 calc R U . . .
H3B H 1.205654 0.304250 0.135153 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0457(7) 0.3383(2) 0.0701(5) 0.032(2) Uani 1 1 d . . . . .
H4A H 1.066928 0.364661 0.118195 0.039 Uiso 1 1 calc R U . . .
H4B H 1.064173 0.348853 0.009571 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8524(7) 0.3649(2) 0.0854(5) 0.033(2) Uani 1 1 d . . . . .
H5A H 0.765359 0.358581 0.061595 0.040 Uiso 1 1 calc R U . . .
H5B H 0.867911 0.396449 0.059869 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8908(7) 0.3663(2) 0.1984(4) 0.0324(19) Uani 1 1 d . . . . .
H6A H 0.973064 0.379288 0.222301 0.039 Uiso 1 1 calc R U . . .
H6B H 0.836437 0.387635 0.221511 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7788(7) 0.3122(2) 0.2718(5) 0.032(2) Uani 1 1 d . . . . .
H7A H 0.773874 0.279268 0.293457 0.047 Uiso 1 1 calc R U . . .
H7B H 0.707539 0.319635 0.218103 0.047 Uiso 1 1 calc R U . . .
H7C H 0.783216 0.334106 0.326460 0.047 Uiso 1 1 calc R U . . .
C8 C 1.1432(7) 0.2253(2) 0.2144(5) 0.036(2) Uani 1 1 d . . . . .
H8A H 1.126597 0.205857 0.154993 0.054 Uiso 1 1 calc R U . . .
H8B H 1.113659 0.208813 0.263745 0.054 Uiso 1 1 calc R U . . .
H8C H 1.229705 0.230409 0.239877 0.054 Uiso 1 1 calc R U . . .
C9 C 0.8611(8) 0.3199(2) -0.0570(5) 0.042(2) Uani 1 1 d . . . . .
H9A H 0.870385 0.348437 -0.094013 0.063 Uiso 1 1 calc R U . . .
H9B H 0.775754 0.312925 -0.068272 0.063 Uiso 1 1 calc R U . . .
H9C H 0.900262 0.292696 -0.078673 0.063 Uiso 1 1 calc R U . . .
N11 N 0.6298(5) 0.11149(17) 0.0299(3) 0.0172(14) Uani 1 1 d . . . . .
N12 N 0.5988(5) 0.07547(18) -0.0368(4) 0.0210(15) Uani 1 1 d . . . . .
C13 C 0.4809(7) 0.0664(2) -0.0569(5) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.437564 0.043117 -0.101504 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4342(7) 0.0968(2) -0.0009(5) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.353520 0.098375 0.001656 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5293(6) 0.1248(2) 0.0508(4) 0.0212(17) Uani 1 1 d . . . . .
C16 C 0.5237(7) 0.1642(2) 0.1227(5) 0.0245(18) Uani 1 1 d . . . . .
H16 H 0.607906 0.173347 0.157526 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4616(6) 0.2081(2) 0.0715(5) 0.031(2) Uani 1 1 d . . . . .
H17A H 0.507793 0.221367 0.029699 0.047 Uiso 1 1 calc R U . . .
H17B H 0.455525 0.231971 0.120229 0.047 Uiso 1 1 calc R U . . .
H17C H 0.381177 0.199586 0.031311 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4649(7) 0.1464(2) 0.2000(5) 0.044(2) Uani 1 1 d . . . . .
H18A H 0.384060 0.134651 0.167701 0.066 Uiso 1 1 calc R U . . .
H18B H 0.460061 0.172672 0.244133 0.066 Uiso 1 1 calc R U . . .
H18C H 0.512851 0.120375 0.237641 0.066 Uiso 1 1 calc R U . . .
N21 N 0.8488(5) 0.05244(18) 0.0908(4) 0.0178(14) Uani 1 1 d . . . . .
N22 N 0.7879(5) 0.02645(18) 0.0107(4) 0.0194(14) Uani 1 1 d . . . . .
C23 C 0.8298(7) -0.0182(2) 0.0177(5) 0.0247(19) Uani 1 1 d . . . . .
H23 H 0.801550 -0.042857 -0.028751 0.030 Uiso 1 1 calc R U . . .
C24 C 0.9201(7) -0.0226(2) 0.1029(5) 0.030(2) Uani 1 1 d . . . . .
H24 H 0.965942 -0.050390 0.126882 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9304(7) 0.0223(2) 0.1470(5) 0.0266(19) Uani 1 1 d . . . . .
C26 C 1.0161(7) 0.0384(2) 0.2412(5) 0.031(2) Uani 1 1 d . . . . .
H26 H 0.984643 0.069038 0.260290 0.037 Uiso 1 1 calc R U . . .
C27 C 1.0199(8) 0.0013(3) 0.3241(5) 0.050(3) Uani 1 1 d . . . . .
H27A H 0.937948 -0.006895 0.323972 0.074 Uiso 1 1 calc R U . . .
H27B H 1.062309 0.015219 0.387441 0.074 Uiso 1 1 calc R U . . .
H27C H 1.061695 -0.027540 0.312752 0.074 Uiso 1 1 calc R U . . .
C28 C 1.1392(7) 0.0482(3) 0.2315(5) 0.043(2) Uani 1 1 d . . . . .
H28A H 1.172060 0.018843 0.211685 0.064 Uiso 1 1 calc R U . . .
H28B H 1.191229 0.059037 0.294512 0.064 Uiso 1 1 calc R U . . .
H28C H 1.134539 0.072966 0.182081 0.064 Uiso 1 1 calc R U . . .
N31 N 0.8334(5) 0.12374(18) -0.0607(4) 0.0192(14) Uani 1 1 d . . . . .
N32 N 0.7635(5) 0.08917(18) -0.1171(4) 0.0215(15) Uani 1 1 d . . . . .
C33 C 0.7834(7) 0.0885(2) -0.2060(4) 0.0235(18) Uani 1 1 d . . . . .
H33 H 0.746360 0.067609 -0.258219 0.028 Uiso 1 1 calc R U . . .
C34 C 0.8654(6) 0.1230(2) -0.2084(5) 0.0213(18) Uani 1 1 d . . . . .
H34 H 0.895223 0.130769 -0.262163 0.026 Uiso 1 1 calc R U . . .
C35 C 0.8969(6) 0.1445(2) -0.1163(4) 0.0174(16) Uani 1 1 d . . . . .
C36 C 0.9872(7) 0.1814(2) -0.0782(5) 0.0205(18) Uani 1 1 d . . . . .
H36 H 0.964539 0.199704 -0.025816 0.025 Uiso 1 1 calc R U . . .
C37 C 1.1104(6) 0.1576(2) -0.0340(5) 0.0286(19) Uani 1 1 d . . . . .
H37A H 1.106221 0.136593 0.019981 0.043 Uiso 1 1 calc R U . . .
H37B H 1.171087 0.182276 -0.009609 0.043 Uiso 1 1 calc R U . . .
H37C H 1.132066 0.138709 -0.084509 0.043 Uiso 1 1 calc R U . . .
C38 C 0.9973(6) 0.2162(2) -0.1593(4) 0.0258(18) Uani 1 1 d . . . . .
H38A H 1.026523 0.198975 -0.207989 0.039 Uiso 1 1 calc R U . . .
H38B H 1.053433 0.241891 -0.130696 0.039 Uiso 1 1 calc R U . . .
H38C H 0.918422 0.229892 -0.190932 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7744(6) 0.0941(2) 0.2791(5) 0.0182(17) Uani 1 1 d . . . . .
C40 C 0.7103(7) 0.0534(2) 0.2439(5) 0.0264(19) Uani 1 1 d . . . . .
H40 H 0.676292 0.050563 0.175270 0.032 Uiso 1 1 calc R U . . .
C41 C 0.6926(7) 0.0168(2) 0.3015(5) 0.037(2) Uani 1 1 d . . . . .
H41 H 0.648669 -0.010728 0.273049 0.045 Uiso 1 1 calc R U . . .
C42 C 0.7394(8) 0.0202(3) 0.4016(5) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.730044 -0.005286 0.442968 0.051 Uiso 1 1 calc R U . . .
C43 C 0.8005(7) 0.0615(2) 0.4409(5) 0.035(2) Uani 1 1 d . . . . .
H43 H 0.830054 0.064174 0.509939 0.041 Uiso 1 1 calc R U . . .
C44 C 0.8205(6) 0.0999(2) 0.3823(4) 0.0201(17) Uani 1 1 d . . . . .
C45 C 0.8865(7) 0.1451(2) 0.4282(4) 0.0266(19) Uani 1 1 d . . . . .
C46 C 0.8027(7) 0.1873(2) 0.3982(5) 0.033(2) Uani 1 1 d . . . . .
H46A H 0.844952 0.216715 0.424752 0.050 Uiso 1 1 calc R U . . .
H46B H 0.733425 0.183045 0.423680 0.050 Uiso 1 1 calc R U . . .
H46C H 0.775611 0.189284 0.326688 0.050 Uiso 1 1 calc R U . . .
C47 C 0.9991(6) 0.1524(2) 0.3960(5) 0.033(2) Uani 1 1 d . . . . .
H47A H 0.977770 0.154734 0.324580 0.050 Uiso 1 1 calc R U . . .
H47B H 1.053279 0.125271 0.417760 0.050 Uiso 1 1 calc R U . . .
H47C H 1.039063 0.181904 0.424961 0.050 Uiso 1 1 calc R U . . .
C48 C 0.9260(7) 0.1434(2) 0.5416(4) 0.044(2) Uani 1 1 d . . . . .
H48A H 0.982148 0.116895 0.563567 0.066 Uiso 1 1 calc R U . . .
H48B H 0.855648 0.138686 0.565469 0.066 Uiso 1 1 calc R U . . .
H48C H 0.965294 0.173532 0.567269 0.066 Uiso 1 1 calc R U . . .
N11S N 0.4399(8) -0.0391(3) 0.3843(6) 0.087(3) Uani 1 1 d . . . . .
C12S C 0.4466(9) 0.0010(4) 0.3822(6) 0.059(3) Uani 1 1 d . . . . .
C13S C 0.4516(9) 0.0537(3) 0.3796(6) 0.071(3) Uani 1 1 d . . . . .
H13A H 0.426977 0.064646 0.311567 0.106 Uiso 1 1 calc R U . . .
H13B H 0.533662 0.064390 0.410961 0.106 Uiso 1 1 calc R U . . .
H13C H 0.397600 0.067076 0.414680 0.106 Uiso 1 1 calc R U . . .


_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 O1 1.673(4) . ?
Mo1 O2 1.999(4) . ?
Mo1 N31 2.214(5) . ?
Mo1 N21 2.257(5) . ?
Mo1 S1 2.3004(18) . ?
Mo1 N11 2.356(6) . ?
Cu1 S1 2.1260(19) . ?
Cu1 N2 2.131(6) . ?
Cu1 N1 2.158(5) . ?
Cu1 N3 2.212(6) . ?
N1 C6 1.475(8) . ?
N1 C7 1.476(8) . ?
N1 C1 1.485(8) . ?
C1 C2 1.523(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
B1 N12 1.533(10) . ?
B1 N22 1.541(9) . ?
B1 N32 1.550(9) . ?
B1 H1 1.0000 . ?
O2 C39 1.338(7) . ?
N2 C8 1.466(8) . ?
N2 C2 1.481(7) . ?
N2 C3 1.492(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 C5 1.454(8) . ?
N3 C4 1.471(9) . ?
N3 C9 1.477(7) . ?
C3 C4 1.517(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.547(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N11 C15 1.337(8) . ?
N11 N12 1.364(6) . ?
N12 C13 1.345(8) . ?
C13 C14 1.379(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.518(8) . ?
C16 C17 1.508(8) . ?
C16 C18 1.534(8) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N21 C25 1.352(8) . ?
N21 N22 1.372(6) . ?
N22 C23 1.334(7) . ?
C23 C24 1.370(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.499(9) . ?
C26 C28 1.502(10) . ?
C26 C27 1.563(9) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N31 C35 1.357(8) . ?
N31 N32 1.369(6) . ?
N32 C33 1.350(7) . ?
C33 C34 1.364(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.464(8) . ?
C36 C38 1.542(8) . ?
C36 C37 1.546(8) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.379(8) . ?
C39 C44 1.427(8) . ?
C40 C41 1.363(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.419(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.530(9) . ?
C45 C46 1.513(9) . ?
C45 C47 1.518(9) . ?
C45 C48 1.551(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N11S C12S 1.127(10) . ?
C12S C13S 1.477(10) . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?

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
O1 Mo1 O2 102.02(18) . . ?
O1 Mo1 N31 91.1(2) . . ?
O2 Mo1 N31 164.19(19) . . ?
O1 Mo1 N21 88.4(2) . . ?
O2 Mo1 N21 90.36(18) . . ?
N31 Mo1 N21 81.16(19) . . ?
O1 Mo1 S1 105.19(16) . . ?
O2 Mo1 S1 94.47(13) . . ?
N31 Mo1 S1 90.46(14) . . ?
N21 Mo1 S1 164.25(14) . . ?
O1 Mo1 N11 167.2(2) . . ?
O2 Mo1 N11 82.76(18) . . ?
N31 Mo1 N11 82.61(19) . . ?
N21 Mo1 N11 79.68(18) . . ?
S1 Mo1 N11 86.06(12) . . ?
S1 Cu1 N2 138.58(16) . . ?
S1 Cu1 N1 131.39(17) . . ?
N2 Cu1 N1 83.4(2) . . ?
S1 Cu1 N3 119.65(16) . . ?
N2 Cu1 N3 82.5(2) . . ?
N1 Cu1 N3 80.9(2) . . ?
Cu1 S1 Mo1 115.87(9) . . ?
C6 N1 C7 110.1(5) . . ?
C6 N1 C1 112.6(5) . . ?
C7 N1 C1 110.8(5) . . ?
C6 N1 Cu1 111.3(4) . . ?
C7 N1 Cu1 111.1(4) . . ?
C1 N1 Cu1 100.6(4) . . ?
N1 C1 C2 111.1(5) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N12 B1 N22 110.1(6) . . ?
N12 B1 N32 109.7(6) . . ?
N22 B1 N32 107.1(6) . . ?
N12 B1 H1 109.9 . . ?
N22 B1 H1 109.9 . . ?
N32 B1 H1 109.9 . . ?
C39 O2 Mo1 135.9(4) . . ?
C8 N2 C2 112.3(5) . . ?
C8 N2 C3 109.1(6) . . ?
C2 N2 C3 111.3(5) . . ?
C8 N2 Cu1 112.1(4) . . ?
C2 N2 Cu1 108.6(4) . . ?
C3 N2 Cu1 103.1(4) . . ?
N2 C2 C1 111.3(6) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C5 N3 C4 112.7(6) . . ?
C5 N3 C9 111.0(6) . . ?
C4 N3 C9 112.1(6) . . ?
C5 N3 Cu1 103.2(4) . . ?
C4 N3 Cu1 108.1(4) . . ?
C9 N3 Cu1 109.3(4) . . ?
N2 C3 C4 112.4(6) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 111.7(6) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 111.7(6) . . ?
N3 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 C5 110.0(6) . . ?
N1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N1 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 N11 N12 106.5(6) . . ?
C15 N11 Mo1 133.5(4) . . ?
N12 N11 Mo1 119.7(4) . . ?
C13 N12 N11 110.0(6) . . ?
C13 N12 B1 130.2(6) . . ?
N11 N12 B1 119.7(6) . . ?
N12 C13 C14 107.7(6) . . ?
N12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
C13 C14 C15 105.7(7) . . ?
C13 C14 H14 127.1 . . ?
C15 C14 H14 127.1 . . ?
N11 C15 C14 110.0(6) . . ?
N11 C15 C16 123.9(6) . . ?
C14 C15 C16 126.1(7) . . ?
C17 C16 C15 111.8(6) . . ?
C17 C16 C18 111.3(6) . . ?
C15 C16 C18 111.2(6) . . ?
C17 C16 H16 107.4 . . ?
C15 C16 H16 107.4 . . ?
C18 C16 H16 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 N21 N22 106.0(5) . . ?
C25 N21 Mo1 131.2(4) . . ?
N22 N21 Mo1 121.1(4) . . ?
C23 N22 N21 110.0(5) . . ?
C23 N22 B1 129.7(6) . . ?
N21 N22 B1 120.1(5) . . ?
N22 C23 C24 109.0(6) . . ?
N22 C23 H23 125.5 . . ?
C24 C23 H23 125.5 . . ?
C23 C24 C25 105.3(6) . . ?
C23 C24 H24 127.4 . . ?
C25 C24 H24 127.4 . . ?
N21 C25 C24 109.8(6) . . ?
N21 C25 C26 121.6(6) . . ?
C24 C25 C26 128.6(7) . . ?
C25 C26 C28 112.6(6) . . ?
C25 C26 C27 110.4(6) . . ?
C28 C26 C27 111.4(6) . . ?
C25 C26 H26 107.4 . . ?
C28 C26 H26 107.4 . . ?
C27 C26 H26 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 N31 N32 107.0(5) . . ?
C35 N31 Mo1 133.2(4) . . ?
N32 N31 Mo1 119.7(4) . . ?
C33 N32 N31 109.3(6) . . ?
C33 N32 B1 126.9(6) . . ?
N31 N32 B1 122.7(5) . . ?
N32 C33 C34 108.6(6) . . ?
N32 C33 H33 125.7 . . ?
C34 C33 H33 125.7 . . ?
C33 C34 C35 106.4(6) . . ?
C33 C34 H34 126.8 . . ?
C35 C34 H34 126.8 . . ?
N31 C35 C34 108.7(6) . . ?
N31 C35 C36 122.5(6) . . ?
C34 C35 C36 128.7(6) . . ?
C35 C36 C38 111.4(5) . . ?
C35 C36 C37 109.5(5) . . ?
C38 C36 C37 108.7(6) . . ?
C35 C36 H36 109.1 . . ?
C38 C36 H36 109.1 . . ?
C37 C36 H36 109.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 C40 123.1(6) . . ?
O2 C39 C44 118.4(6) . . ?
C40 C39 C44 118.5(6) . . ?
C41 C40 C39 124.1(6) . . ?
C41 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
C40 C41 C42 119.2(7) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 118.8(7) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C42 C43 C44 122.9(7) . . ?
C42 C43 H43 118.5 . . ?
C44 C43 H43 118.5 . . ?
C43 C44 C39 116.4(6) . . ?
C43 C44 C45 121.4(6) . . ?
C39 C44 C45 122.2(6) . . ?
C46 C45 C47 110.6(6) . . ?
C46 C45 C44 108.5(6) . . ?
C47 C45 C44 110.8(6) . . ?
C46 C45 C48 107.3(6) . . ?
C47 C45 C48 106.8(6) . . ?
C44 C45 C48 112.7(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N11S C12S C13S 178.2(12) . . ?
C12S C13S H13A 109.5 . . ?
C12S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
C12S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C1 C2 -66.3(7) . . . . ?
C7 N1 C1 C2 170.0(5) . . . . ?
Cu1 N1 C1 C2 52.4(6) . . . . ?
C8 N2 C2 C1 -105.1(7) . . . . ?
C3 N2 C2 C1 132.2(6) . . . . ?
Cu1 N2 C2 C1 19.4(6) . . . . ?
N1 C1 C2 N2 -51.0(7) . . . . ?
C8 N2 C3 C4 169.6(6) . . . . ?
C2 N2 C3 C4 -65.9(8) . . . . ?
Cu1 N2 C3 C4 50.3(6) . . . . ?
C5 N3 C4 C3 133.1(6) . . . . ?
C9 N3 C4 C3 -100.8(7) . . . . ?
Cu1 N3 C4 C3 19.7(7) . . . . ?
N2 C3 C4 N3 -48.9(8) . . . . ?
C4 N3 C5 C6 -66.1(8) . . . . ?
C9 N3 C5 C6 167.2(6) . . . . ?
Cu1 N3 C5 C6 50.2(7) . . . . ?
C7 N1 C6 C5 -102.9(7) . . . . ?
C1 N1 C6 C5 133.0(6) . . . . ?
Cu1 N1 C6 C5 20.8(7) . . . . ?
N3 C5 C6 N1 -49.9(8) . . . . ?
C15 N11 N12 C13 -0.3(7) . . . . ?
Mo1 N11 N12 C13 174.6(4) . . . . ?
C15 N11 N12 B1 -178.4(6) . . . . ?
Mo1 N11 N12 B1 -3.5(7) . . . . ?
N22 B1 N12 C13 -115.3(7) . . . . ?
N32 B1 N12 C13 127.0(7) . . . . ?
N22 B1 N12 N11 62.4(8) . . . . ?
N32 B1 N12 N11 -55.3(7) . . . . ?
N11 N12 C13 C14 -0.7(7) . . . . ?
B1 N12 C13 C14 177.2(6) . . . . ?
N12 C13 C14 C15 1.3(8) . . . . ?
N12 N11 C15 C14 1.2(7) . . . . ?
Mo1 N11 C15 C14 -172.7(4) . . . . ?
N12 N11 C15 C16 179.8(5) . . . . ?
Mo1 N11 C15 C16 6.0(10) . . . . ?
C13 C14 C15 N11 -1.6(8) . . . . ?
C13 C14 C15 C16 179.8(6) . . . . ?
N11 C15 C16 C17 108.4(7) . . . . ?
C14 C15 C16 C17 -73.2(9) . . . . ?
N11 C15 C16 C18 -126.6(7) . . . . ?
C14 C15 C16 C18 51.9(9) . . . . ?
C25 N21 N22 C23 0.5(7) . . . . ?
Mo1 N21 N22 C23 167.3(4) . . . . ?
C25 N21 N22 B1 -174.2(6) . . . . ?
Mo1 N21 N22 B1 -7.4(8) . . . . ?
N12 B1 N22 C23 129.3(7) . . . . ?
N32 B1 N22 C23 -111.4(8) . . . . ?
N12 B1 N22 N21 -57.2(8) . . . . ?
N32 B1 N22 N21 62.1(8) . . . . ?
N21 N22 C23 C24 -0.3(8) . . . . ?
B1 N22 C23 C24 173.8(7) . . . . ?
N22 C23 C24 C25 -0.1(8) . . . . ?
N22 N21 C25 C24 -0.6(8) . . . . ?
Mo1 N21 C25 C24 -165.5(5) . . . . ?
N22 N21 C25 C26 179.0(6) . . . . ?
Mo1 N21 C25 C26 14.1(10) . . . . ?
C23 C24 C25 N21 0.4(9) . . . . ?
C23 C24 C25 C26 -179.1(7) . . . . ?
N21 C25 C26 C28 -101.7(8) . . . . ?
C24 C25 C26 C28 77.7(9) . . . . ?
N21 C25 C26 C27 133.1(7) . . . . ?
C24 C25 C26 C27 -47.4(11) . . . . ?
C35 N31 N32 C33 0.0(7) . . . . ?
Mo1 N31 N32 C33 -176.6(4) . . . . ?
C35 N31 N32 B1 168.4(6) . . . . ?
Mo1 N31 N32 B1 -8.2(8) . . . . ?
N12 B1 N32 C33 -128.2(7) . . . . ?
N22 B1 N32 C33 112.3(7) . . . . ?
N12 B1 N32 N31 65.5(8) . . . . ?
N22 B1 N32 N31 -54.0(8) . . . . ?
N31 N32 C33 C34 -0.5(8) . . . . ?
B1 N32 C33 C34 -168.3(6) . . . . ?
N32 C33 C34 C35 0.9(8) . . . . ?
N32 N31 C35 C34 0.6(7) . . . . ?
Mo1 N31 C35 C34 176.5(4) . . . . ?
N32 N31 C35 C36 -176.2(6) . . . . ?
Mo1 N31 C35 C36 -0.3(10) . . . . ?
C33 C34 C35 N31 -0.9(8) . . . . ?
C33 C34 C35 C36 175.6(7) . . . . ?
N31 C35 C36 C38 -150.2(6) . . . . ?
C34 C35 C36 C38 33.7(10) . . . . ?
N31 C35 C36 C37 89.5(8) . . . . ?
C34 C35 C36 C37 -86.6(8) . . . . ?
Mo1 O2 C39 C40 -40.9(10) . . . . ?
Mo1 O2 C39 C44 140.7(5) . . . . ?
O2 C39 C40 C41 178.4(7) . . . . ?
C44 C39 C40 C41 -3.2(12) . . . . ?
C39 C40 C41 C42 1.0(13) . . . . ?
C40 C41 C42 C43 1.7(13) . . . . ?
C41 C42 C43 C44 -2.2(13) . . . . ?
C42 C43 C44 C39 0.0(12) . . . . ?
C42 C43 C44 C45 179.1(7) . . . . ?
O2 C39 C44 C43 -178.9(6) . . . . ?
C40 C39 C44 C43 2.6(10) . . . . ?
O2 C39 C44 C45 2.0(10) . . . . ?
C40 C39 C44 C45 -176.5(7) . . . . ?
C43 C44 C45 C46 -118.9(7) . . . . ?
C39 C44 C45 C46 60.2(9) . . . . ?
C43 C44 C45 C47 119.4(7) . . . . ?
C39 C44 C45 C47 -61.5(9) . . . . ?
C43 C44 C45 C48 -0.2(10) . . . . ?
C39 C44 C45 C48 178.9(7) . . . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.111

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_TpiPrMoOOC6H4-4-Ph-mu-SCuMe3tcn_decg1
_database_code_depnum_ccdc_archive 'CCDC 1576260'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Tp(Pr)MoO(OC6H4-4-Ph)(mu-S)Cu(Me3TACN)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H64 B Cu Mo N11 O2 S'
_chemical_formula_weight         969.40

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.500(16)
_cell_length_b                   27.26(3)
_cell_length_c                   13.249(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5960(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1470
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      25.5

_exptl_crystal_description       PRISM
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             2028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.640
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16514
_diffrn_reflns_av_unetI/netI     0.1755
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.494
_diffrn_reflns_theta_max         28.197
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.544
_diffrn_reflns_point_group_measured_fraction_full 0.592
_reflns_number_total             7981
_reflns_number_gt                3947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.166
_reflns_Friedel_fraction_max     0.162
_reflns_Friedel_fraction_full    0.179

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0096P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.002(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7981
_refine_ls_number_parameters     552
_refine_ls_number_restraints     717
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   0.685
_refine_ls_restrained_S_all      0.662
_refine_ls_shift/su_max          0.007
_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 0.44513(3) 0.38790(2) 0.53001(4) 0.02659(11) Uani 1 1 d . U . . .
Cu1 Cu 0.52877(4) 0.24910(2) 0.53660(8) 0.04484(19) Uani 1 1 d . U . . .
S1 S 0.53208(10) 0.32575(5) 0.56279(10) 0.0402(4) Uani 1 1 d . U . . .
O2 O 0.4425(2) 0.37848(13) 0.3797(3) 0.0334(10) Uani 1 1 d . U . . .
O1 O 0.3518(2) 0.36977(12) 0.5632(2) 0.0355(10) Uani 1 1 d . U . . .
N32 N 0.4841(3) 0.46662(17) 0.7003(3) 0.0306(12) Uani 1 1 d . U . . .
N11 N 0.5599(3) 0.43729(15) 0.4965(3) 0.0262(11) Uani 1 1 d . U . . .
N31 N 0.4654(3) 0.41691(17) 0.6851(3) 0.0286(11) Uani 1 1 d . U . . .
C33 C 0.4879(3) 0.4750(2) 0.7989(4) 0.0331(15) Uani 1 1 d . U . . .
H33 H 0.500846 0.505679 0.828910 0.040 Uiso 1 1 calc R U . . .
N21 N 0.3904(3) 0.46470(16) 0.4965(3) 0.0296(12) Uani 1 1 d . U . . .
N12 N 0.5676(2) 0.48241(14) 0.5439(4) 0.0294(11) Uani 1 1 d . U . . .
C23 C 0.3713(3) 0.54355(17) 0.5257(6) 0.0309(12) Uani 1 1 d . U . . .
H23 H 0.378345 0.575972 0.550553 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3107(3) 0.5284(2) 0.4650(4) 0.0338(15) Uani 1 1 d . U . . .
H24 H 0.267640 0.547965 0.439440 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4174(3) 0.3415(2) 0.3198(4) 0.0296(15) Uani 1 1 d . U . . .
C14 C 0.6821(3) 0.4697(2) 0.4606(4) 0.0392(16) Uani 1 1 d . U . . .
H14 H 0.734846 0.474140 0.433462 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6296(3) 0.4291(2) 0.4449(4) 0.0324(14) Uani 1 1 d . U . . .
C16 C 0.6435(4) 0.3864(2) 0.3792(4) 0.0358(16) Uani 1 1 d . U . . .
H16 H 0.595618 0.364084 0.385618 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2728(4) 0.4461(2) 0.3814(4) 0.0329(16) Uani 1 1 d . U . . .
H26 H 0.282131 0.411701 0.405187 0.039 Uiso 1 1 calc R U . . .
N22 N 0.4203(2) 0.50535(15) 0.5454(4) 0.0277(11) Uani 1 1 d . U . . .
C40 C 0.4413(4) 0.3407(2) 0.2188(4) 0.0362(17) Uani 1 1 d . U . . .
H40 H 0.478828 0.364449 0.194975 0.043 Uiso 1 1 calc R U . . .
C41 C 0.4103(4) 0.3049(2) 0.1513(4) 0.0407(16) Uani 1 1 d . U . . .
H41 H 0.427517 0.305220 0.082867 0.049 Uiso 1 1 calc R U . . .
C34 C 0.4708(3) 0.4333(2) 0.8502(4) 0.0378(16) Uani 1 1 d . U . . .
H34 H 0.468351 0.429517 0.921410 0.045 Uiso 1 1 calc R U . . .
N1 N 0.5504(4) 0.2013(2) 0.4116(4) 0.0657(16) Uani 1 1 d . U . . .
C35 C 0.4573(3) 0.3970(2) 0.7774(4) 0.0315(14) Uani 1 1 d . U . . .
C13 C 0.6408(3) 0.50109(18) 0.5230(6) 0.0357(13) Uani 1 1 d . U . . .
H13 H 0.661013 0.531452 0.547575 0.043 Uiso 1 1 calc R U . . .
N2 N 0.4517(3) 0.19240(19) 0.5894(4) 0.0535(15) Uani 1 1 d . U . . .
C42 C 0.3551(4) 0.2692(2) 0.1832(4) 0.0382(16) Uani 1 1 d . U . . .
C36 C 0.4352(4) 0.3442(2) 0.7961(4) 0.0374(17) Uani 1 1 d . U . . .
H36 H 0.429537 0.327627 0.729165 0.045 Uiso 1 1 calc R U . . .
C18 C 0.7185(4) 0.3580(2) 0.4134(5) 0.065(2) Uani 1 1 d . U . . .
H18A H 0.721072 0.326596 0.377587 0.098 Uiso 1 1 calc R U . . .
H18B H 0.715414 0.352039 0.486212 0.098 Uiso 1 1 calc R U . . .
H18C H 0.767227 0.377239 0.398248 0.098 Uiso 1 1 calc R U . . .
N3 N 0.6221(3) 0.2050(2) 0.6127(5) 0.0578(16) Uani 1 1 d . U . . .
C45 C 0.3193(4) 0.2345(2) 0.1101(5) 0.0458(18) Uani 1 1 d . U . . .
C27 C 0.3010(3) 0.4487(2) 0.2725(4) 0.0423(17) Uani 1 1 d . U . . .
H27A H 0.286244 0.480578 0.243845 0.063 Uiso 1 1 calc R U . . .
H27B H 0.275020 0.422490 0.233442 0.063 Uiso 1 1 calc R U . . .
H27C H 0.359991 0.444599 0.269811 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3230(3) 0.4793(2) 0.4471(4) 0.0265(13) Uani 1 1 d . U . . .
C43 C 0.3334(4) 0.2696(2) 0.2854(4) 0.0434(17) Uani 1 1 d . U . . .
H43 H 0.297212 0.245225 0.309907 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3636(3) 0.3049(2) 0.3526(4) 0.0359(16) Uani 1 1 d . U . . .
H44 H 0.347298 0.304138 0.421366 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3714(3) 0.2103(2) 0.6185(5) 0.074(2) Uani 1 1 d . U . . .
H8A H 0.339960 0.183392 0.647850 0.112 Uiso 1 1 calc R U . . .
H8B H 0.343322 0.222997 0.558793 0.112 Uiso 1 1 calc R U . . .
H8C H 0.377273 0.236648 0.668398 0.112 Uiso 1 1 calc R U . . .
C3S C 0.2553(5) 0.4567(3) 0.7022(6) 0.083(3) Uani 1 1 d . U . . .
H3S1 H 0.298179 0.480972 0.713713 0.124 Uiso 1 1 calc R U . . .
H3S2 H 0.212575 0.471291 0.660532 0.124 Uiso 1 1 calc R U . . .
H3S3 H 0.278110 0.428144 0.667355 0.124 Uiso 1 1 calc R U . . .
C9 C 0.6747(4) 0.2332(2) 0.6811(5) 0.078(2) Uani 1 1 d . U . . .
H9A H 0.644250 0.242138 0.741853 0.116 Uiso 1 1 calc R U . . .
H9B H 0.693265 0.263009 0.646882 0.116 Uiso 1 1 calc R U . . .
H9C H 0.721673 0.213190 0.700076 0.116 Uiso 1 1 calc R U . . .
C28 C 0.1818(3) 0.4563(2) 0.3903(5) 0.0448(18) Uani 1 1 d . U . . .
H28A H 0.169918 0.488889 0.363005 0.067 Uiso 1 1 calc R U . . .
H28B H 0.165706 0.454931 0.461392 0.067 Uiso 1 1 calc R U . . .
H28C H 0.151647 0.431485 0.352049 0.067 Uiso 1 1 calc R U . . .
C50 C 0.3632(4) 0.21620(18) 0.0281(6) 0.0592(17) Uani 1 1 d . U . . .
H50 H 0.418822 0.224562 0.021256 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6514(4) 0.4009(2) 0.2690(4) 0.0488(19) Uani 1 1 d . U . . .
H17A H 0.601679 0.417439 0.247062 0.073 Uiso 1 1 calc R U . . .
H17B H 0.660003 0.371473 0.227868 0.073 Uiso 1 1 calc R U . . .
H17C H 0.697567 0.423158 0.260901 0.073 Uiso 1 1 calc R U . . .
C3 C 0.4939(4) 0.1732(3) 0.6801(6) 0.073(3) Uani 1 1 d . U . . .
H3A H 0.469537 0.141209 0.698494 0.088 Uiso 1 1 calc R U . . .
H3B H 0.484530 0.196008 0.736928 0.088 Uiso 1 1 calc R U . . .
C1S C 0.6691(4) 0.4033(3) 0.7144(5) 0.054(2) Uani 1 1 d . U . . .
H1S1 H 0.655246 0.427130 0.661663 0.080 Uiso 1 1 calc R U . . .
H1S2 H 0.637832 0.410591 0.775512 0.080 Uiso 1 1 calc R U . . .
H1S3 H 0.656057 0.370176 0.690901 0.080 Uiso 1 1 calc R U . . .
C2S C 0.7553(4) 0.4065(2) 0.7368(5) 0.0387(17) Uani 1 1 d . U . . .
C4 C 0.5830(4) 0.1663(3) 0.6673(6) 0.073(2) Uani 1 1 d . U . . .
H4A H 0.608230 0.163708 0.734831 0.088 Uiso 1 1 calc R U . . .
H4B H 0.592662 0.135007 0.631473 0.088 Uiso 1 1 calc R U . . .
C38 C 0.3565(4) 0.3386(2) 0.8517(5) 0.058(2) Uani 1 1 d . U . . .
H38A H 0.357347 0.359151 0.912395 0.086 Uiso 1 1 calc R U . . .
H38B H 0.349107 0.304230 0.870996 0.086 Uiso 1 1 calc R U . . .
H38C H 0.311759 0.348889 0.807891 0.086 Uiso 1 1 calc R U . . .
C47 C 0.2019(5) 0.1903(2) 0.0441(7) 0.079(2) Uani 1 1 d . U . . .
H47 H 0.146568 0.181115 0.050007 0.095 Uiso 1 1 calc R U . . .
C49 C 0.3278(5) 0.1865(2) -0.0426(6) 0.078(2) Uani 1 1 d . U . . .
H49 H 0.359417 0.174558 -0.097248 0.093 Uiso 1 1 calc R U . . .
C48 C 0.2469(6) 0.1737(3) -0.0361(6) 0.085(3) Uani 1 1 d . U . . .
H48 H 0.222801 0.153567 -0.086384 0.101 Uiso 1 1 calc R U . . .
C46 C 0.2375(4) 0.2213(2) 0.1183(5) 0.0562(19) Uani 1 1 d . U . . .
H46 H 0.205907 0.232934 0.173227 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5608(4) 0.2273(3) 0.3173(5) 0.080(2) Uani 1 1 d . U . . .
H7A H 0.608247 0.248793 0.321939 0.119 Uiso 1 1 calc R U . . .
H7B H 0.512431 0.247035 0.303546 0.119 Uiso 1 1 calc R U . . .
H7C H 0.568771 0.203604 0.262549 0.119 Uiso 1 1 calc R U . . .
N2S N 0.1939(4) 0.4308(2) 0.8752(5) 0.093(2) Uani 1 1 d . U . . .
C4S C 0.2216(5) 0.4415(3) 0.7982(6) 0.060(2) Uani 1 1 d . U . . .
C6 C 0.6212(5) 0.1686(3) 0.4376(7) 0.102(3) Uani 1 1 d . U . . .
H6A H 0.601016 0.135789 0.457578 0.123 Uiso 1 1 calc R U . . .
H6B H 0.656355 0.164571 0.377669 0.123 Uiso 1 1 calc R U . . .
N1S N 0.8212(3) 0.4094(2) 0.7550(5) 0.075(2) Uani 1 1 d . U . . .
C1 C 0.4748(6) 0.1694(3) 0.4114(6) 0.090(3) Uani 1 1 d . U . . .
H1A H 0.430836 0.187338 0.376575 0.109 Uiso 1 1 calc R U . . .
H1B H 0.486238 0.139341 0.371890 0.109 Uiso 1 1 calc R U . . .
C5 C 0.6676(4) 0.1897(3) 0.5196(8) 0.095(2) Uani 1 1 d . U . . .
H5A H 0.696527 0.218773 0.493243 0.114 Uiso 1 1 calc R U . . .
H5B H 0.709278 0.165464 0.540007 0.114 Uiso 1 1 calc R U . . .
C37 C 0.5039(4) 0.3187(2) 0.8541(5) 0.058(2) Uani 1 1 d . U . . .
H37A H 0.511768 0.335087 0.919226 0.087 Uiso 1 1 calc R U . . .
H37B H 0.554028 0.320616 0.814662 0.087 Uiso 1 1 calc R U . . .
H37C H 0.489653 0.284276 0.865371 0.087 Uiso 1 1 calc R U . . .
B1 B 0.4977(4) 0.5021(2) 0.6106(5) 0.0275(15) Uani 1 1 d . U . . .
H1 H 0.511957 0.535411 0.636694 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4474(5) 0.1556(3) 0.5073(6) 0.086(2) Uani 1 1 d . U . . .
H2A H 0.478960 0.126497 0.528783 0.103 Uiso 1 1 calc R U . . .
H2B H 0.390213 0.145049 0.500702 0.103 Uiso 1 1 calc R U . . .


_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 O1 1.676(4) . ?
Mo1 O2 2.009(4) . ?
Mo1 N31 2.226(5) . ?
Mo1 S1 2.262(2) . ?
Mo1 N21 2.323(5) . ?
Mo1 N11 2.365(5) . ?
Cu1 S1 2.119(2) . ?
Cu1 N2 2.121(5) . ?
Cu1 N1 2.137(6) . ?
Cu1 N3 2.199(6) . ?
O2 C39 1.349(6) . ?
N32 C33 1.327(6) . ?
N32 N31 1.405(6) . ?
N32 B1 1.548(7) . ?
N11 C15 1.358(6) . ?
N11 N12 1.387(5) . ?
N31 C35 1.346(6) . ?
C33 C34 1.354(7) . ?
C33 H33 0.9500 . ?
N21 C25 1.351(6) . ?
N21 N22 1.375(5) . ?
N12 C13 1.339(6) . ?
N12 B1 1.549(7) . ?
C23 N22 1.343(5) . ?
C23 C24 1.349(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C39 C40 1.395(7) . ?
C39 C44 1.403(7) . ?
C14 C13 1.371(7) . ?
C14 C15 1.419(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.472(8) . ?
C16 C17 1.519(7) . ?
C16 C18 1.528(8) . ?
C16 H16 1.0000 . ?
C26 C25 1.505(8) . ?
C26 C27 1.518(7) . ?
C26 C28 1.531(8) . ?
C26 H26 1.0000 . ?
N22 B1 1.544(7) . ?
C40 C41 1.419(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(7) . ?
C41 H41 0.9500 . ?
C34 C35 1.401(7) . ?
C34 H34 0.9500 . ?
N1 C7 1.446(8) . ?
N1 C6 1.509(9) . ?
N1 C1 1.521(9) . ?
C35 C36 1.504(8) . ?
C13 H13 0.9500 . ?
N2 C8 1.463(7) . ?
N2 C2 1.483(8) . ?
N2 C3 1.484(8) . ?
C42 C43 1.401(7) . ?
C42 C45 1.478(8) . ?
C36 C38 1.500(8) . ?
C36 C37 1.534(8) . ?
C36 H36 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N3 C4 1.430(8) . ?
N3 C9 1.472(8) . ?
N3 C5 1.503(9) . ?
C45 C50 1.399(9) . ?
C45 C46 1.400(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C43 C44 1.404(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3S C4S 1.449(9) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C50 C49 1.368(8) . ?
C50 H50 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 C4 1.491(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1S C2S 1.456(8) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.116(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 C48 1.373(10) . ?
C47 C46 1.423(8) . ?
C47 H47 0.9500 . ?
C49 C48 1.383(10) . ?
C49 H49 0.9500 . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N2S C4S 1.155(8) . ?
C6 C5 1.448(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1 C2 1.400(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
B1 H1 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
O1 Mo1 O2 101.66(16) . . ?
O1 Mo1 N31 90.04(16) . . ?
O2 Mo1 N31 164.49(17) . . ?
O1 Mo1 S1 108.15(13) . . ?
O2 Mo1 S1 96.22(11) . . ?
N31 Mo1 S1 89.65(12) . . ?
O1 Mo1 N21 87.63(16) . . ?
O2 Mo1 N21 85.27(14) . . ?
N31 Mo1 N21 85.08(16) . . ?
S1 Mo1 N21 163.39(11) . . ?
O1 Mo1 N11 162.28(15) . . ?
O2 Mo1 N11 84.51(14) . . ?
N31 Mo1 N11 81.41(15) . . ?
S1 Mo1 N11 87.41(13) . . ?
N21 Mo1 N11 76.25(16) . . ?
S1 Cu1 N2 132.85(17) . . ?
S1 Cu1 N1 136.34(17) . . ?
N2 Cu1 N1 85.0(2) . . ?
S1 Cu1 N3 116.52(17) . . ?
N2 Cu1 N3 82.5(2) . . ?
N1 Cu1 N3 84.5(2) . . ?
Cu1 S1 Mo1 133.70(9) . . ?
C39 O2 Mo1 133.3(3) . . ?
C33 N32 N31 108.6(5) . . ?
C33 N32 B1 129.8(5) . . ?
N31 N32 B1 121.6(4) . . ?
C15 N11 N12 107.2(4) . . ?
C15 N11 Mo1 132.8(4) . . ?
N12 N11 Mo1 119.6(3) . . ?
C35 N31 N32 106.3(4) . . ?
C35 N31 Mo1 132.9(4) . . ?
N32 N31 Mo1 120.6(3) . . ?
N32 C33 C34 109.8(5) . . ?
N32 C33 H33 125.1 . . ?
C34 C33 H33 125.1 . . ?
C25 N21 N22 106.6(4) . . ?
C25 N21 Mo1 132.7(4) . . ?
N22 N21 Mo1 119.8(3) . . ?
C13 N12 N11 109.0(5) . . ?
C13 N12 B1 131.2(5) . . ?
N11 N12 B1 119.8(4) . . ?
N22 C23 C24 108.9(5) . . ?
N22 C23 H23 125.5 . . ?
C24 C23 H23 125.5 . . ?
C23 C24 C25 106.9(5) . . ?
C23 C24 H24 126.5 . . ?
C25 C24 H24 126.5 . . ?
O2 C39 C40 119.2(6) . . ?
O2 C39 C44 122.9(5) . . ?
C40 C39 C44 117.7(6) . . ?
C13 C14 C15 105.8(5) . . ?
C13 C14 H14 127.1 . . ?
C15 C14 H14 127.1 . . ?
N11 C15 C14 108.3(5) . . ?
N11 C15 C16 124.1(5) . . ?
C14 C15 C16 127.5(6) . . ?
C15 C16 C17 112.0(5) . . ?
C15 C16 C18 110.6(5) . . ?
C17 C16 C18 110.3(5) . . ?
C15 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C25 C26 C27 110.7(5) . . ?
C25 C26 C28 112.7(5) . . ?
C27 C26 C28 111.4(5) . . ?
C25 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
C28 C26 H26 107.3 . . ?
C23 N22 N21 108.5(4) . . ?
C23 N22 B1 130.5(5) . . ?
N21 N22 B1 120.9(4) . . ?
C39 C40 C41 120.9(6) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 121.5(6) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C33 C34 C35 106.4(5) . . ?
C33 C34 H34 126.8 . . ?
C35 C34 H34 126.8 . . ?
C7 N1 C6 113.3(6) . . ?
C7 N1 C1 112.1(6) . . ?
C6 N1 C1 107.2(7) . . ?
C7 N1 Cu1 113.0(4) . . ?
C6 N1 Cu1 108.2(5) . . ?
C1 N1 Cu1 102.3(5) . . ?
N31 C35 C34 108.9(5) . . ?
N31 C35 C36 124.1(5) . . ?
C34 C35 C36 127.0(5) . . ?
N12 C13 C14 109.6(5) . . ?
N12 C13 H13 125.2 . . ?
C14 C13 H13 125.2 . . ?
C8 N2 C2 112.1(6) . . ?
C8 N2 C3 109.3(6) . . ?
C2 N2 C3 112.1(6) . . ?
C8 N2 Cu1 112.7(4) . . ?
C2 N2 Cu1 106.3(4) . . ?
C3 N2 Cu1 104.0(4) . . ?
C41 C42 C43 117.0(6) . . ?
C41 C42 C45 120.6(6) . . ?
C43 C42 C45 122.4(6) . . ?
C38 C36 C35 112.8(5) . . ?
C38 C36 C37 110.3(5) . . ?
C35 C36 C37 109.6(5) . . ?
C38 C36 H36 108.0 . . ?
C35 C36 H36 108.0 . . ?
C37 C36 H36 108.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 N3 C9 109.9(6) . . ?
C4 N3 C5 115.8(7) . . ?
C9 N3 C5 110.8(6) . . ?
C4 N3 Cu1 108.6(4) . . ?
C9 N3 Cu1 114.1(4) . . ?
C5 N3 Cu1 97.2(4) . . ?
C50 C45 C46 117.9(6) . . ?
C50 C45 C42 122.0(6) . . ?
C46 C45 C42 120.0(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N21 C25 C24 109.0(5) . . ?
N21 C25 C26 123.8(5) . . ?
C24 C25 C26 127.2(5) . . ?
C42 C43 C44 121.8(6) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C39 C44 C43 121.0(5) . . ?
C39 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4S C3S H3S1 109.5 . . ?
C4S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C4S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C49 C50 C45 121.4(7) . . ?
C49 C50 H50 119.3 . . ?
C45 C50 H50 119.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C3 C4 114.5(6) . . ?
N2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 179.0(9) . . ?
N3 C4 C3 114.2(7) . . ?
N3 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
N3 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C48 C47 C46 120.5(8) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C50 C49 C48 121.3(8) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C47 C48 C49 119.1(7) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C45 C46 C47 119.8(7) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2S C4S C3S 178.0(9) . . ?
C5 C6 N1 110.3(7) . . ?
C5 C6 H6A 109.6 . . ?
N1 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
N1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C2 C1 N1 114.7(7) . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C6 C5 N3 117.5(6) . . ?
C6 C5 H5A 107.9 . . ?
N3 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
N3 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N22 B1 N32 110.2(5) . . ?
N22 B1 N12 108.5(4) . . ?
N32 B1 N22 109.2(5) . . ?
N22 B1 H1 109.6 . . ?
N32 B1 H1 109.6 . . ?
N12 B1 H1 109.6 . . ?
C1 C2 N2 117.9(7) . . ?
C1 C2 H2A 107.8 . . ?
N2 C2 H2A 107.8 . . ?
C1 C2 H2B 107.8 . . ?
N2 C2 H2B 107.8 . . ?
H2A C2 H2B 107.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33 N32 N31 C35 0.9(6) . . . . ?
B1 N32 N31 C35 -179.8(5) . . . . ?
C33 N32 N31 Mo1 176.0(3) . . . . ?
B1 N32 N31 Mo1 -4.7(6) . . . . ?
N31 N32 C33 C34 -1.4(6) . . . . ?
B1 N32 C33 C34 179.4(5) . . . . ?
C15 N11 N12 C13 -0.9(6) . . . . ?
Mo1 N11 N12 C13 172.9(4) . . . . ?
C15 N11 N12 B1 -179.3(5) . . . . ?
Mo1 N11 N12 B1 -5.5(6) . . . . ?
N22 C23 C24 C25 0.1(7) . . . . ?
Mo1 O2 C39 C40 -164.4(4) . . . . ?
Mo1 O2 C39 C44 19.9(8) . . . . ?
N12 N11 C15 C14 0.3(6) . . . . ?
Mo1 N11 C15 C14 -172.3(3) . . . . ?
N12 N11 C15 C16 -176.0(5) . . . . ?
Mo1 N11 C15 C16 11.3(8) . . . . ?
C13 C14 C15 N11 0.4(7) . . . . ?
C13 C14 C15 C16 176.5(6) . . . . ?
N11 C15 C16 C17 113.4(6) . . . . ?
C14 C15 C16 C17 -62.2(8) . . . . ?
N11 C15 C16 C18 -123.1(6) . . . . ?
C14 C15 C16 C18 61.3(8) . . . . ?
C24 C23 N22 N21 -0.1(7) . . . . ?
C24 C23 N22 B1 -179.6(5) . . . . ?
C25 N21 N22 C23 0.2(6) . . . . ?
Mo1 N21 N22 C23 -170.5(4) . . . . ?
C25 N21 N22 B1 179.7(5) . . . . ?
Mo1 N21 N22 B1 8.9(6) . . . . ?
O2 C39 C40 C41 -174.2(5) . . . . ?
C44 C39 C40 C41 1.6(9) . . . . ?
C39 C40 C41 C42 -0.1(9) . . . . ?
N32 C33 C34 C35 1.3(7) . . . . ?
N32 N31 C35 C34 -0.1(6) . . . . ?
Mo1 N31 C35 C34 -174.4(4) . . . . ?
N32 N31 C35 C36 178.5(5) . . . . ?
Mo1 N31 C35 C36 4.2(9) . . . . ?
C33 C34 C35 N31 -0.7(7) . . . . ?
C33 C34 C35 C36 -179.3(6) . . . . ?
N11 N12 C13 C14 1.1(7) . . . . ?
B1 N12 C13 C14 179.3(6) . . . . ?
C15 C14 C13 N12 -0.9(7) . . . . ?
C40 C41 C42 C43 -1.6(9) . . . . ?
C40 C41 C42 C45 175.7(6) . . . . ?
N31 C35 C36 C38 -117.8(6) . . . . ?
C34 C35 C36 C38 60.6(8) . . . . ?
N31 C35 C36 C37 118.9(6) . . . . ?
C34 C35 C36 C37 -62.8(8) . . . . ?
C41 C42 C45 C50 35.4(9) . . . . ?
C43 C42 C45 C50 -147.3(6) . . . . ?
C41 C42 C45 C46 -140.5(6) . . . . ?
C43 C42 C45 C46 36.7(9) . . . . ?
N22 N21 C25 C24 -0.1(6) . . . . ?
Mo1 N21 C25 C24 168.9(3) . . . . ?
N22 N21 C25 C26 178.2(5) . . . . ?
Mo1 N21 C25 C26 -12.8(8) . . . . ?
C23 C24 C25 N21 0.0(6) . . . . ?
C23 C24 C25 C26 -178.2(5) . . . . ?
C27 C26 C25 N21 -91.9(7) . . . . ?
C28 C26 C25 N21 142.6(5) . . . . ?
C27 C26 C25 C24 86.1(7) . . . . ?
C28 C26 C25 C24 -39.4(8) . . . . ?
C41 C42 C43 C44 1.8(9) . . . . ?
C45 C42 C43 C44 -175.5(6) . . . . ?
O2 C39 C44 C43 174.3(5) . . . . ?
C40 C39 C44 C43 -1.5(9) . . . . ?
C42 C43 C44 C39 -0.3(9) . . . . ?
C46 C45 C50 C49 0.3(10) . . . . ?
C42 C45 C50 C49 -175.7(6) . . . . ?
C8 N2 C3 C4 -164.2(6) . . . . ?
C2 N2 C3 C4 70.8(8) . . . . ?
Cu1 N2 C3 C4 -43.6(8) . . . . ?
C9 N3 C4 C3 110.9(7) . . . . ?
C5 N3 C4 C3 -122.5(8) . . . . ?
Cu1 N3 C4 C3 -14.5(9) . . . . ?
N2 C3 C4 N3 40.9(10) . . . . ?
C45 C50 C49 C48 0.4(12) . . . . ?
C46 C47 C48 C49 1.3(13) . . . . ?
C50 C49 C48 C47 -1.2(13) . . . . ?
C50 C45 C46 C47 -0.2(10) . . . . ?
C42 C45 C46 C47 175.9(6) . . . . ?
C48 C47 C46 C45 -0.6(12) . . . . ?
C7 N1 C6 C5 107.2(8) . . . . ?
C1 N1 C6 C5 -128.6(8) . . . . ?
Cu1 N1 C6 C5 -19.0(9) . . . . ?
C7 N1 C1 C2 -161.1(8) . . . . ?
C6 N1 C1 C2 74.0(10) . . . . ?
Cu1 N1 C1 C2 -39.8(9) . . . . ?
N1 C6 C5 N3 51.1(11) . . . . ?
C4 N3 C5 C6 63.8(10) . . . . ?
C9 N3 C5 C6 -170.2(7) . . . . ?
Cu1 N3 C5 C6 -50.9(9) . . . . ?
C23 N22 B1 N32 116.8(6) . . . . ?
N21 N22 B1 N32 -62.6(6) . . . . ?
C23 N22 B1 N12 -123.7(6) . . . . ?
N21 N22 B1 N12 57.0(6) . . . . ?
C33 N32 B1 N22 -119.9(6) . . . . ?
N31 N32 B1 N22 61.0(6) . . . . ?
C33 N32 B1 N12 121.0(6) . . . . ?
N31 N32 B1 N12 -58.1(6) . . . . ?
C13 N12 B1 N22 124.0(7) . . . . ?
N11 N12 B1 N22 -58.0(6) . . . . ?
C13 N12 B1 N32 -115.9(7) . . . . ?
N11 N12 B1 N32 62.1(6) . . . . ?
N1 C1 C2 N2 39.0(12) . . . . ?
C8 N2 C2 C1 108.9(9) . . . . ?
C3 N2 C2 C1 -127.7(8) . . . . ?
Cu1 N2 C2 C1 -14.7(9) . . . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.054









####################################################################### 
# 
# 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_TpiPrMoOOC6H4-2-sBu-mu-SCuMe3tcn_decg3
_database_code_depnum_ccdc_archive 'CCDC 1576259'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Tp(Pr)MoO(OC6H4-2-sBu)(mu-S)Cu(Me3TACN)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H65 B Cu Mo N10 O2 S'
_chemical_formula_weight         908.36

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      MONOCLINIC
_space_group_IT_number           ?
_space_group_name_H-M_alt        i_1_2/c_1
_space_group_name_Hall           ?

_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+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   22.477(3)
_cell_length_b                   11.9547(18)
_cell_length_c                   39.141(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.546(9)
_cell_angle_gamma                90
_cell_volume                     10507(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    130.0(2)
_cell_measurement_reflns_used    1475
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.49

_exptl_crystal_description       PRISM
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             3816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.102
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_max          0.278
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32423
_diffrn_reflns_av_unetI/netI     0.2711
_diffrn_reflns_av_R_equivalents  0.1414
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12239
_reflns_number_gt                4797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0561P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12239
_refine_ls_number_parameters     534
_refine_ls_number_restraints     561
_refine_ls_R_factor_all          0.1858
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_restrained_S_all      0.831
_refine_ls_shift/su_max          0.001
_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
C33 C 0.1458(3) 0.7534(6) 0.17717(19) 0.0300(16) Uani 1 1 d . . . . .
H33 H 0.124048 0.763491 0.196590 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1361(3) 0.8075(6) 0.14681(19) 0.0344(17) Uani 1 1 d . . . . .
H34 H 0.107300 0.861610 0.141733 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1782(3) 0.7653(6) 0.12468(18) 0.0271(15) Uani 1 1 d . . . . .
C36 C 0.1845(3) 0.7898(6) 0.08704(18) 0.0312(15) Uani 1 1 d . . . . .
H36 H 0.223537 0.763235 0.080397 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1803(4) 0.9149(6) 0.0799(2) 0.061(3) Uani 1 1 d . . . . .
H38A H 0.184375 0.928080 0.055895 0.091 Uiso 1 1 calc R U . . .
H38B H 0.142327 0.942291 0.086499 0.091 Uiso 1 1 calc R U . . .
H38C H 0.211472 0.953155 0.092695 0.091 Uiso 1 1 calc R U . . .
C37 C 0.1365(3) 0.7270(6) 0.0661(2) 0.042(2) Uani 1 1 d . . . . .
H37A H 0.140459 0.742560 0.042242 0.064 Uiso 1 1 calc R U . . .
H37B H 0.140815 0.648111 0.070036 0.064 Uiso 1 1 calc R U . . .
H37C H 0.097896 0.750763 0.072806 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3161(3) 0.6570(6) 0.2344(2) 0.0395(19) Uani 1 1 d . . . . .
H13 H 0.299700 0.669025 0.255481 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3761(3) 0.6686(7) 0.2274(2) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.407308 0.689000 0.242596 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3791(3) 0.6432(6) 0.1931(2) 0.0338(17) Uani 1 1 d . . . . .
C16 C 0.4347(3) 0.6426(7) 0.1731(2) 0.0434(19) Uani 1 1 d . . . . .
H16 H 0.426006 0.604654 0.151268 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4845(3) 0.5756(7) 0.1934(2) 0.055(2) Uani 1 1 d . . . . .
H18A H 0.520064 0.575137 0.180664 0.083 Uiso 1 1 calc R U . . .
H18B H 0.492681 0.610489 0.215191 0.083 Uiso 1 1 calc R U . . .
H18C H 0.471394 0.500186 0.196758 0.083 Uiso 1 1 calc R U . . .
C17 C 0.4562(4) 0.7636(7) 0.1656(3) 0.074(3) Uani 1 1 d . . . . .
H17A H 0.491638 0.760524 0.152878 0.111 Uiso 1 1 calc R U . . .
H17B H 0.425591 0.802774 0.152590 0.111 Uiso 1 1 calc R U . . .
H17C H 0.464504 0.802103 0.186835 0.111 Uiso 1 1 calc R U . . .
C23 C 0.1812(3) 0.3987(6) 0.2021(2) 0.0385(19) Uani 1 1 d . . . . .
H23 H 0.159330 0.402477 0.221712 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1870(3) 0.3065(6) 0.1818(2) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.170103 0.236385 0.184776 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2233(3) 0.3393(6) 0.15576(19) 0.0323(17) Uani 1 1 d . . . . .
C26 C 0.2429(3) 0.2704(6) 0.1263(2) 0.0390(18) Uani 1 1 d . . . . .
H26 H 0.271265 0.314985 0.113662 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2740(6) 0.1665(9) 0.1384(3) 0.136(6) Uani 1 1 d . . . . .
H28A H 0.306475 0.185893 0.154030 0.204 Uiso 1 1 calc R U . . .
H28B H 0.246469 0.119456 0.149789 0.204 Uiso 1 1 calc R U . . .
H28C H 0.289001 0.127190 0.119201 0.204 Uiso 1 1 calc R U . . .
C27 C 0.1932(4) 0.2395(9) 0.1023(3) 0.089(4) Uani 1 1 d . . . . .
H27A H 0.172935 0.305927 0.094339 0.134 Uiso 1 1 calc R U . . .
H27B H 0.208329 0.200055 0.083149 0.134 Uiso 1 1 calc R U . . .
H27C H 0.165797 0.192321 0.113738 0.134 Uiso 1 1 calc R U . . .
C39 C 0.3712(3) 0.4150(6) 0.09144(18) 0.0256(15) Uani 1 1 d . . . . .
C40 C 0.4239(3) 0.3497(6) 0.09558(19) 0.0325(17) Uani 1 1 d D . . . .
C41 C 0.4434(3) 0.2969(6) 0.0665(2) 0.0393(19) Uani 1 1 d . . . . .
H41 H 0.477838 0.253914 0.068679 0.047 Uiso 1 1 calc R U . . .
C42 C 0.4150(3) 0.3041(6) 0.0349(2) 0.0341(17) Uani 1 1 d . . . . .
H42 H 0.429323 0.265461 0.016377 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3639(3) 0.3709(6) 0.03121(19) 0.0292(16) Uani 1 1 d . . . . .
H43 H 0.344183 0.378000 0.009930 0.035 Uiso 1 1 calc R U . . .
C44 C 0.3429(3) 0.4266(6) 0.05936(17) 0.0271(15) Uani 1 1 d . . . . .
H44 H 0.309484 0.472133 0.056711 0.032 Uiso 1 1 calc R U . . .
C45 C 0.4622(8) 0.3464(12) 0.1280(5) 0.041(2) Uani 0.460(10) 1 d D U P A 1
H45 H 0.441039 0.388540 0.145146 0.049 Uiso 0.460(10) 1 calc R U P A 1
C47 C 0.4700(8) 0.2297(12) 0.1415(4) 0.057(3) Uani 0.460(10) 1 d D U P A 1
H47A H 0.431163 0.194364 0.141174 0.069 Uiso 0.460(10) 1 calc R U P A 1
H47B H 0.494039 0.188476 0.125821 0.069 Uiso 0.460(10) 1 calc R U P A 1
C46 C 0.5239(9) 0.400(2) 0.1259(5) 0.061(7) Uani 0.460(10) 1 d . . P A 1
H46A H 0.544992 0.393828 0.147733 0.092 Uiso 0.460(10) 1 calc R U P A 1
H46B H 0.545877 0.362099 0.108897 0.092 Uiso 0.460(10) 1 calc R U P A 1
H46C H 0.519591 0.477431 0.119886 0.092 Uiso 0.460(10) 1 calc R U P A 1
C48 C 0.4980(10) 0.217(2) 0.1768(4) 0.102(9) Uani 0.460(10) 1 d D . P A 1
H48A H 0.500556 0.138544 0.182498 0.154 Uiso 0.460(10) 1 calc R U P A 1
H48B H 0.537259 0.248416 0.177547 0.154 Uiso 0.460(10) 1 calc R U P A 1
H48C H 0.474141 0.254327 0.192959 0.154 Uiso 0.460(10) 1 calc R U P A 1
C45A C 0.4506(5) 0.3261(12) 0.1315(4) 0.041(2) Uani 0.540(10) 1 d D U P A 2
H45A H 0.437833 0.385544 0.146781 0.049 Uiso 0.540(10) 1 calc R U P A 2
C46A C 0.4330(8) 0.2157(12) 0.1462(5) 0.072(6) Uani 0.540(10) 1 d D U P A 2
H46D H 0.390402 0.211808 0.146853 0.108 Uiso 0.540(10) 1 calc R U P A 2
H46E H 0.447111 0.156202 0.132259 0.108 Uiso 0.540(10) 1 calc R U P A 2
H46F H 0.450206 0.208531 0.169019 0.108 Uiso 0.540(10) 1 calc R U P A 2
C47A C 0.5173(5) 0.3287(13) 0.1310(5) 0.057(3) Uani 0.540(10) 1 d D U P A 2
H47C H 0.530910 0.261083 0.120097 0.069 Uiso 0.540(10) 1 calc R U P A 2
H47D H 0.533588 0.328865 0.154381 0.069 Uiso 0.540(10) 1 calc R U P A 2
C48A C 0.5412(8) 0.4281(12) 0.1126(5) 0.059(5) Uani 0.540(10) 1 d D . P A 2
H48D H 0.583862 0.424770 0.113240 0.088 Uiso 0.540(10) 1 calc R U P A 2
H48E H 0.526088 0.427654 0.089298 0.088 Uiso 0.540(10) 1 calc R U P A 2
H48F H 0.528768 0.495490 0.123608 0.088 Uiso 0.540(10) 1 calc R U P A 2
C3 C 0.4746(3) 0.8270(6) 0.0360(2) 0.042(2) Uani 1 1 d . . . . .
H3B H 0.508927 0.827991 0.021812 0.050 Uiso 1 1 calc R U . . .
H3A H 0.489200 0.833406 0.059600 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4376(3) 0.9259(6) 0.0275(3) 0.057(3) Uani 1 1 d . . . . .
H4B H 0.456987 0.991454 0.037364 0.069 Uiso 1 1 calc R U . . .
H4A H 0.435755 0.935407 0.002816 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3307(4) 0.9383(7) 0.0121(2) 0.056(2) Uani 1 1 d . . . . .
H5B H 0.340087 1.005884 -0.000262 0.067 Uiso 1 1 calc R U . . .
H5A H 0.292892 0.950130 0.022524 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3240(3) 0.8465(6) -0.0123(2) 0.051(2) Uani 1 1 d . . . . .
H6B H 0.355264 0.852474 -0.028540 0.062 Uiso 1 1 calc R U . . .
H6A H 0.286238 0.855419 -0.025030 0.062 Uiso 1 1 calc R U . . .
C1 C 0.3704(3) 0.6600(7) -0.0124(2) 0.048(2) Uani 1 1 d . . . . .
H1B H 0.363343 0.660313 -0.037017 0.058 Uiso 1 1 calc R U . . .
H1A H 0.364059 0.584210 -0.004521 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4329(3) 0.6895(7) -0.0048(2) 0.0408(19) Uani 1 1 d . . . . .
H2B H 0.443479 0.752541 -0.018909 0.049 Uiso 1 1 calc R U . . .
H2A H 0.457957 0.626833 -0.010658 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4778(3) 0.6291(6) 0.0493(2) 0.045(2) Uani 1 1 d . . . . .
H8C H 0.457120 0.559500 0.045923 0.068 Uiso 1 1 calc R U . . .
H8A H 0.516807 0.623432 0.040350 0.068 Uiso 1 1 calc R U . . .
H8B H 0.481454 0.645679 0.073310 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3686(4) 0.9999(7) 0.0669(2) 0.060(3) Uani 1 1 d . . . . .
H9A H 0.398891 0.987838 0.084521 0.090 Uiso 1 1 calc R U . . .
H9B H 0.371472 1.074869 0.058323 0.090 Uiso 1 1 calc R U . . .
H9C H 0.330075 0.988975 0.076026 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2682(3) 0.6788(6) 0.0003(2) 0.047(2) Uani 1 1 d . . . . .
H7B H 0.239232 0.726519 0.010134 0.071 Uiso 1 1 calc R U . . .
H7A H 0.256968 0.665271 -0.023335 0.071 Uiso 1 1 calc R U . . .
H7C H 0.270084 0.608982 0.012383 0.071 Uiso 1 1 calc R U . . .
C60 C 0.0875(3) 0.5045(7) 0.1296(2) 0.052(2) Uani 1 1 d . . . . .
H60A H 0.125788 0.539665 0.128977 0.078 Uiso 1 1 calc R U . . .
H60B H 0.089608 0.442950 0.145397 0.078 Uiso 1 1 calc R U . . .
H60C H 0.058711 0.557798 0.136894 0.078 Uiso 1 1 calc R U . . .
C61 C 0.0700(3) 0.4642(6) 0.0963(2) 0.0345(19) Uani 1 1 d . . . . .
B1 B 0.2199(3) 0.6017(6) 0.2017(2) 0.0249(14) Uani 1 1 d . . . . .
H H 0.200509 0.617616 0.224510 0.030 Uiso 1 1 d R U . . .
Cu1 Cu 0.36049(4) 0.74751(8) 0.05400(2) 0.0324(3) Uani 1 1 d . . . . .
Mo1 Mo 0.28279(3) 0.57392(5) 0.12462(2) 0.02276(16) Uani 1 1 d . . . . .
N2 N 0.4446(2) 0.7185(4) 0.03157(15) 0.0274(12) Uani 1 1 d . . . . .
N3 N 0.3765(2) 0.9211(5) 0.03917(16) 0.0348(13) Uani 1 1 d . . . . .
N1 N 0.3261(2) 0.7325(5) 0.00264(15) 0.0324(12) Uani 1 1 d . . . . .
N4 N 0.0567(3) 0.4330(5) 0.06953(18) 0.0439(17) Uani 1 1 d . . . . .
N31 N 0.2122(2) 0.6885(4) 0.14210(14) 0.0217(11) Uani 1 1 d . . . . .
N32 N 0.1920(2) 0.6832(4) 0.17445(14) 0.0221(12) Uani 1 1 d . . . . .
N11 N 0.3240(2) 0.6161(4) 0.17983(14) 0.0240(12) Uani 1 1 d . . . . .
N12 N 0.2865(2) 0.6261(4) 0.20622(14) 0.0244(12) Uani 1 1 d . . . . .
N21 N 0.2383(2) 0.4474(4) 0.16026(14) 0.0241(12) Uani 1 1 d . . . . .
N22 N 0.2124(2) 0.4823(5) 0.18907(15) 0.0277(13) Uani 1 1 d . . . . .
O1 O 0.23463(18) 0.5303(4) 0.09331(12) 0.0279(11) Uani 1 1 d . . . . .
O2 O 0.34800(19) 0.4620(4) 0.11996(12) 0.0281(11) Uani 1 1 d . . . . .
S1 S 0.33472(8) 0.72122(16) 0.10483(5) 0.0341(5) Uani 1 1 d . . . . .


_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
C33 N32 1.343(8) . ?
C33 C34 1.362(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.405(9) . ?
C34 H34 0.9300 . ?
C35 N31 1.359(8) . ?
C35 C36 1.515(9) . ?
C36 C38 1.523(9) . ?
C36 C37 1.524(9) . ?
C36 H36 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C13 N12 1.315(8) . ?
C13 C14 1.395(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(10) . ?
C14 H14 0.9300 . ?
C15 N11 1.360(8) . ?
C15 C16 1.505(10) . ?
C16 C17 1.557(10) . ?
C16 C18 1.563(10) . ?
C16 H16 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C23 N22 1.335(8) . ?
C23 C24 1.369(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(10) . ?
C24 H24 0.9300 . ?
C25 N21 1.345(8) . ?
C25 C26 1.501(10) . ?
C26 C27 1.475(10) . ?
C26 C28 1.493(11) . ?
C26 H26 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C39 O2 1.373(7) . ?
C39 C44 1.389(9) . ?
C39 C40 1.423(9) . ?
C40 C41 1.388(10) . ?
C40 C45 1.500(15) . ?
C40 C45A 1.530(14) . ?
C41 C42 1.369(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.401(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.388(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C47 1.5001(8) . ?
C45 C46 1.53(2) . ?
C45 H45 0.9800 . ?
C47 C48 1.5000(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C45A C47A 1.5002(10) . ?
C45A C46A 1.5004(10) . ?
C45A H45A 0.9800 . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C47A C48A 1.5002(10) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C3 N2 1.469(8) . ?
C3 C4 1.476(9) . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C4 N3 1.467(8) . ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?
C5 N3 1.458(9) . ?
C5 C6 1.459(11) . ?
C5 H5B 0.9700 . ?
C5 H5A 0.9700 . ?
C6 N1 1.483(9) . ?
C6 H6B 0.9700 . ?
C6 H6A 0.9700 . ?
C1 N1 1.463(9) . ?
C1 C2 1.466(9) . ?
C1 H1B 0.9700 . ?
C1 H1A 0.9700 . ?
C2 N2 1.478(9) . ?
C2 H2B 0.9700 . ?
C2 H2A 0.9700 . ?
C8 N2 1.461(8) . ?
C8 H8C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 N3 1.452(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 N1 1.450(8) . ?
C7 H7B 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7C 0.9600 . ?
C60 C61 1.430(10) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 N4 1.139(9) . ?
B1 N22 1.518(9) . ?
B1 N12 1.526(9) . ?
B1 N32 1.557(9) . ?
B1 H 1.0280 . ?
Cu1 S1 2.120(2) . ?
Cu1 N1 2.129(6) . ?
Cu1 N2 2.148(6) . ?
Cu1 N3 2.189(6) . ?
Mo1 O1 1.681(4) . ?
Mo1 O2 1.999(4) . ?
Mo1 N31 2.226(5) . ?
Mo1 S1 2.268(2) . ?
Mo1 N21 2.315(5) . ?
Mo1 N11 2.368(5) . ?
N31 N32 1.366(7) . ?
N11 N12 1.368(7) . ?
N21 N22 1.357(7) . ?

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
N32 C33 C34 108.8(6) . . ?
N32 C33 H33 125.6 . . ?
C34 C33 H33 125.6 . . ?
C33 C34 C35 106.3(6) . . ?
C33 C34 H34 126.8 . . ?
C35 C34 H34 126.8 . . ?
N31 C35 C34 108.2(6) . . ?
N31 C35 C36 123.0(6) . . ?
C34 C35 C36 128.7(6) . . ?
C35 C36 C38 111.2(6) . . ?
C35 C36 C37 109.5(6) . . ?
C38 C36 C37 110.4(6) . . ?
C35 C36 H36 108.6 . . ?
C38 C36 H36 108.6 . . ?
C37 C36 H36 108.6 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N12 C13 C14 108.8(7) . . ?
N12 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
C15 C14 C13 104.9(7) . . ?
C15 C14 H14 127.6 . . ?
C13 C14 H14 127.6 . . ?
N11 C15 C14 110.0(7) . . ?
N11 C15 C16 124.2(7) . . ?
C14 C15 C16 125.8(7) . . ?
C15 C16 C17 111.4(7) . . ?
C15 C16 C18 109.3(7) . . ?
C17 C16 C18 110.5(6) . . ?
C15 C16 H16 108.5 . . ?
C17 C16 H16 108.5 . . ?
C18 C16 H16 108.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N22 C23 C24 108.4(7) . . ?
N22 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
C23 C24 C25 105.9(7) . . ?
C23 C24 H24 127.1 . . ?
C25 C24 H24 127.1 . . ?
N21 C25 C24 109.1(7) . . ?
N21 C25 C26 123.2(7) . . ?
C24 C25 C26 127.7(7) . . ?
C27 C26 C28 109.0(8) . . ?
C27 C26 C25 112.7(7) . . ?
C28 C26 C25 111.2(7) . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C25 C26 H26 107.9 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C39 C44 121.3(6) . . ?
O2 C39 C40 118.5(6) . . ?
C44 C39 C40 120.2(6) . . ?
C41 C40 C39 116.6(7) . . ?
C41 C40 C45 119.4(10) . . ?
C39 C40 C45 123.6(10) . . ?
C41 C40 C45A 123.0(9) . . ?
C39 C40 C45A 119.7(8) . . ?
C42 C41 C40 124.1(7) . . ?
C42 C41 H41 117.9 . . ?
C40 C41 H41 117.9 . . ?
C41 C42 C43 118.5(7) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C44 C43 C42 119.8(7) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 120.8(6) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C40 C45 C47 112.2(12) . . ?
C40 C45 C46 115.5(14) . . ?
C47 C45 C46 108.3(15) . . ?
C40 C45 H45 106.8 . . ?
C47 C45 H45 106.8 . . ?
C46 C45 H45 106.8 . . ?
C48 C47 C45 117.4(15) . . ?
C48 C47 H47A 107.9 . . ?
C45 C47 H47A 107.9 . . ?
C48 C47 H47B 107.9 . . ?
C45 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47A C45A C46A 107.7(11) . . ?
C47A C45A C40 109.6(11) . . ?
C46A C45A C40 114.6(12) . . ?
C47A C45A H45A 108.3 . . ?
C46A C45A H45A 108.3 . . ?
C40 C45A H45A 108.3 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A C48A 113.6(12) . . ?
C45A C47A H47C 108.8 . . ?
C48A C47A H47C 108.8 . . ?
C45A C47A H47D 108.8 . . ?
C48A C47A H47D 108.8 . . ?
H47C C47A H47D 107.7 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
N2 C3 C4 115.4(6) . . ?
N2 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
N2 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
H3B C3 H3A 107.5 . . ?
N3 C4 C3 115.1(6) . . ?
N3 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
N3 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
H4B C4 H4A 107.5 . . ?
N3 C5 C6 114.8(7) . . ?
N3 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
N3 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
H5B C5 H5A 107.5 . . ?
C5 C6 N1 115.5(7) . . ?
C5 C6 H6B 108.4 . . ?
N1 C6 H6B 108.4 . . ?
C5 C6 H6A 108.4 . . ?
N1 C6 H6A 108.4 . . ?
H6B C6 H6A 107.5 . . ?
N1 C1 C2 116.1(7) . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
H1B C1 H1A 107.4 . . ?
C1 C2 N2 112.3(6) . . ?
C1 C2 H2B 109.2 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2A 109.1 . . ?
H2B C2 H2A 107.9 . . ?
N2 C8 H8C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7A 109.5 . . ?
H7B C7 H7A 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 C60 179.1(9) . . ?
N22 B1 N12 108.2(5) . . ?
N22 B1 N32 109.2(6) . . ?
N12 B1 N32 108.8(6) . . ?
N22 B1 H 114.3 . . ?
N12 B1 H 108.5 . . ?
N32 B1 H 107.8 . . ?
S1 Cu1 N1 140.41(16) . . ?
S1 Cu1 N2 129.92(17) . . ?
N1 Cu1 N2 83.7(2) . . ?
S1 Cu1 N3 116.37(17) . . ?
N1 Cu1 N3 83.5(2) . . ?
N2 Cu1 N3 83.5(2) . . ?
O1 Mo1 O2 100.19(19) . . ?
O1 Mo1 N31 88.31(19) . . ?
O2 Mo1 N31 167.2(2) . . ?
O1 Mo1 S1 108.45(17) . . ?
O2 Mo1 S1 95.61(14) . . ?
N31 Mo1 S1 90.67(14) . . ?
O1 Mo1 N21 87.4(2) . . ?
O2 Mo1 N21 87.49(18) . . ?
N31 Mo1 N21 83.33(19) . . ?
S1 Mo1 N21 162.92(14) . . ?
O1 Mo1 N11 160.8(2) . . ?
O2 Mo1 N11 88.09(18) . . ?
N31 Mo1 N11 81.03(19) . . ?
S1 Mo1 N11 87.69(14) . . ?
N21 Mo1 N11 75.61(19) . . ?
C8 N2 C3 111.6(6) . . ?
C8 N2 C2 110.6(6) . . ?
C3 N2 C2 112.4(6) . . ?
C8 N2 Cu1 111.4(4) . . ?
C3 N2 Cu1 102.5(4) . . ?
C2 N2 Cu1 108.0(4) . . ?
C9 N3 C5 110.2(6) . . ?
C9 N3 C4 110.8(6) . . ?
C5 N3 C4 114.0(7) . . ?
C9 N3 Cu1 112.9(5) . . ?
C5 N3 Cu1 102.0(5) . . ?
C4 N3 Cu1 106.7(4) . . ?
C7 N1 C1 109.7(6) . . ?
C7 N1 C6 111.6(6) . . ?
C1 N1 C6 113.3(6) . . ?
C7 N1 Cu1 112.7(5) . . ?
C1 N1 Cu1 101.8(4) . . ?
C6 N1 Cu1 107.4(5) . . ?
C35 N31 N32 107.1(5) . . ?
C35 N31 Mo1 130.9(5) . . ?
N32 N31 Mo1 121.8(4) . . ?
C33 N32 N31 109.5(6) . . ?
C33 N32 B1 128.8(6) . . ?
N31 N32 B1 121.6(5) . . ?
C15 N11 N12 105.8(6) . . ?
C15 N11 Mo1 135.5(5) . . ?
N12 N11 Mo1 118.6(4) . . ?
C13 N12 N11 110.6(6) . . ?
C13 N12 B1 127.4(6) . . ?
N11 N12 B1 122.0(6) . . ?
C25 N21 N22 106.9(6) . . ?
C25 N21 Mo1 131.4(5) . . ?
N22 N21 Mo1 120.9(4) . . ?
C23 N22 N21 109.9(6) . . ?
C23 N22 B1 129.2(6) . . ?
N21 N22 B1 120.9(5) . . ?
C39 O2 Mo1 130.9(4) . . ?
Cu1 S1 Mo1 126.99(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N32 C33 C34 C35 1.1(8) . . . . ?
C33 C34 C35 N31 -0.5(8) . . . . ?
C33 C34 C35 C36 175.0(7) . . . . ?
N31 C35 C36 C38 -138.7(7) . . . . ?
C34 C35 C36 C38 46.4(10) . . . . ?
N31 C35 C36 C37 99.1(8) . . . . ?
C34 C35 C36 C37 -75.8(9) . . . . ?
N12 C13 C14 C15 0.5(9) . . . . ?
C13 C14 C15 N11 -0.7(9) . . . . ?
C13 C14 C15 C16 -179.4(7) . . . . ?
N11 C15 C16 C17 107.2(8) . . . . ?
C14 C15 C16 C17 -74.2(10) . . . . ?
N11 C15 C16 C18 -130.3(8) . . . . ?
C14 C15 C16 C18 48.2(11) . . . . ?
N22 C23 C24 C25 0.0(9) . . . . ?
C23 C24 C25 N21 -0.5(9) . . . . ?
C23 C24 C25 C26 -179.0(7) . . . . ?
N21 C25 C26 C27 -112.1(9) . . . . ?
C24 C25 C26 C27 66.2(12) . . . . ?
N21 C25 C26 C28 125.2(9) . . . . ?
C24 C25 C26 C28 -56.5(12) . . . . ?
O2 C39 C40 C41 175.4(6) . . . . ?
C44 C39 C40 C41 -2.2(11) . . . . ?
O2 C39 C40 C45 -11.9(12) . . . . ?
C44 C39 C40 C45 170.6(9) . . . . ?
O2 C39 C40 C45A 4.7(11) . . . . ?
C44 C39 C40 C45A -172.9(8) . . . . ?
C39 C40 C41 C42 -0.1(12) . . . . ?
C45 C40 C41 C42 -173.2(9) . . . . ?
C45A C40 C41 C42 170.2(8) . . . . ?
C40 C41 C42 C43 1.7(12) . . . . ?
C41 C42 C43 C44 -0.9(11) . . . . ?
C42 C43 C44 C39 -1.4(10) . . . . ?
O2 C39 C44 C43 -174.5(6) . . . . ?
C40 C39 C44 C43 2.9(10) . . . . ?
C41 C40 C45 C47 -63.9(18) . . . . ?
C39 C40 C45 C47 123.5(14) . . . . ?
C41 C40 C45 C46 60.9(17) . . . . ?
C39 C40 C45 C46 -111.7(17) . . . . ?
C40 C45 C47 C48 -169.4(16) . . . . ?
C46 C45 C47 C48 62(2) . . . . ?
C41 C40 C45A C47A 47.4(15) . . . . ?
C39 C40 C45A C47A -142.5(11) . . . . ?
C41 C40 C45A C46A -73.8(14) . . . . ?
C39 C40 C45A C46A 96.3(14) . . . . ?
C46A C45A C47A C48A 172.4(16) . . . . ?
C40 C45A C47A C48A 47.1(19) . . . . ?
N2 C3 C4 N3 41.7(11) . . . . ?
N3 C5 C6 N1 42.2(10) . . . . ?
N1 C1 C2 N2 44.0(10) . . . . ?
C4 C3 N2 C8 -163.8(7) . . . . ?
C4 C3 N2 C2 71.2(9) . . . . ?
C4 C3 N2 Cu1 -44.6(8) . . . . ?
C1 C2 N2 C8 106.9(7) . . . . ?
C1 C2 N2 C3 -127.6(7) . . . . ?
C1 C2 N2 Cu1 -15.2(8) . . . . ?
C6 C5 N3 C9 -164.1(7) . . . . ?
C6 C5 N3 C4 70.6(9) . . . . ?
C6 C5 N3 Cu1 -43.9(8) . . . . ?
C3 C4 N3 C9 109.8(8) . . . . ?
C3 C4 N3 C5 -125.2(8) . . . . ?
C3 C4 N3 Cu1 -13.5(9) . . . . ?
C2 C1 N1 C7 -166.0(7) . . . . ?
C2 C1 N1 C6 68.6(9) . . . . ?
C2 C1 N1 Cu1 -46.4(8) . . . . ?
C5 C6 N1 C7 109.7(8) . . . . ?
C5 C6 N1 C1 -125.9(8) . . . . ?
C5 C6 N1 Cu1 -14.3(8) . . . . ?
C34 C35 N31 N32 -0.3(7) . . . . ?
C36 C35 N31 N32 -176.1(6) . . . . ?
C34 C35 N31 Mo1 174.1(4) . . . . ?
C36 C35 N31 Mo1 -1.7(10) . . . . ?
C34 C33 N32 N31 -1.4(8) . . . . ?
C34 C33 N32 B1 -179.1(6) . . . . ?
C35 N31 N32 C33 1.0(7) . . . . ?
Mo1 N31 N32 C33 -174.0(4) . . . . ?
C35 N31 N32 B1 178.9(5) . . . . ?
Mo1 N31 N32 B1 3.9(7) . . . . ?
N22 B1 N32 C33 116.8(7) . . . . ?
N12 B1 N32 C33 -125.3(7) . . . . ?
N22 B1 N32 N31 -60.7(7) . . . . ?
N12 B1 N32 N31 57.2(8) . . . . ?
C14 C15 N11 N12 0.7(8) . . . . ?
C16 C15 N11 N12 179.4(7) . . . . ?
C14 C15 N11 Mo1 174.9(5) . . . . ?
C16 C15 N11 Mo1 -6.3(11) . . . . ?
C14 C13 N12 N11 -0.1(8) . . . . ?
C14 C13 N12 B1 179.0(6) . . . . ?
C15 N11 N12 C13 -0.3(7) . . . . ?
Mo1 N11 N12 C13 -175.8(5) . . . . ?
C15 N11 N12 B1 -179.5(6) . . . . ?
Mo1 N11 N12 B1 5.1(7) . . . . ?
N22 B1 N12 C13 -121.3(7) . . . . ?
N32 B1 N12 C13 120.1(7) . . . . ?
N22 B1 N12 N11 57.7(8) . . . . ?
N32 B1 N12 N11 -60.9(7) . . . . ?
C24 C25 N21 N22 0.8(8) . . . . ?
C26 C25 N21 N22 179.4(7) . . . . ?
C24 C25 N21 Mo1 -168.1(5) . . . . ?
C26 C25 N21 Mo1 10.5(10) . . . . ?
C24 C23 N22 N21 0.5(9) . . . . ?
C24 C23 N22 B1 179.4(7) . . . . ?
C25 N21 N22 C23 -0.8(8) . . . . ?
Mo1 N21 N22 C23 169.4(5) . . . . ?
C25 N21 N22 B1 -179.8(6) . . . . ?
Mo1 N21 N22 B1 -9.5(8) . . . . ?
N12 B1 N22 C23 125.7(8) . . . . ?
N32 B1 N22 C23 -116.0(8) . . . . ?
N12 B1 N22 N21 -55.6(8) . . . . ?
N32 B1 N22 N21 62.7(8) . . . . ?
C44 C39 O2 Mo1 -11.9(9) . . . . ?
C40 C39 O2 Mo1 170.6(5) . . . . ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.121





