# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

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

data_compound1a
_database_code_depnum_ccdc_archive 'CCDC 1508582'
_audit_update_record             
;
2016-11-17 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;

_audit_creation_date             2016-11-17
_audit_creation_method           
;
 Olex2 1.2
 (compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_formula_moiety         'C36 H56 Mo2 N4 O9, 3(C3 H7 N O)'
_chemical_formula_sum            'C45 H77 Mo2 N7 O12'
_chemical_formula_weight         1100.01
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_SHELXL_version_number     2014/7
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.866
_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.
;
_space_group_IT_number           2
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_angle_alpha                79.12(2)
_cell_angle_beta                 74.44(2)
_cell_angle_gamma                77.50(2)
_cell_formula_units_Z            2
_cell_length_a                   10.510(5)
_cell_length_b                   15.733(7)
_cell_length_c                   18.670(8)
_cell_measurement_reflns_used    39012
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      56.293
_cell_measurement_theta_min      4.476
_cell_volume                     2875(2)
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9521
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_F_000             1152
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37100
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.456
_diffrn_reflns_theta_min         1.339
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_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.
;
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9719
_reflns_number_total             13556
_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_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material  
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.669
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.184
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0584
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         13556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2634
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.1633P)²+5.7082P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_special_details          ?
_olex2_refinement_description    
;
 1. Fixed Uiso
 At 1.2 times of:
 All C(H) groups
 At 1.5 times of:
 All C(H,H,H) groups
 2.a Riding coordinates:
 C1D(H1D), C4D(H4D), C10D(H10D), C13D(H13D)
 2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7D(H7D), C15(H15), C16(H16), C18(H18), C20(H20)
 2.c Idealised Me refined as rotating group:
 C2D(H2DA,H2DB,H2DC), C3D(H3DA,H3DB,H3DC), C5D(H5DA,H5DB,H5DC), C6D(H6DA,H6DB,
 H6DC), C8(H8A,H8B,H8C), C8D(H8DA,H8DB,H8DC), C9(H9A,H9B,H9C), C9D(H9DA,H9DB,
 H9DC), C10(H10A,H10B,H10C), C11D(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C12D(H12D,H12E,H12F), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C14D(H14D,H14E,
 H14F), C15D(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.40342(5) 0.50672(3) 0.35842(2) 0.03568(15) Uani 1 1 d . . . . .
O1D O 0.5562(5) 0.5865(3) 0.3683(2) 0.0493(10) Uani 1 1 d . . . . .
N1 N 0.5486(5) 0.5207(3) 0.2372(2) 0.0349(9) Uani 1 1 d . . . . .
O1 O 0.3271(5) 0.5173(3) 0.4516(2) 0.0530(10) Uani 1 1 d . . . . .
C1 C 0.3917(6) 0.6923(3) 0.2727(3) 0.0358(10) Uani 1 1 d . . . . .
C1D C 0.5561(6) 0.6192(4) 0.4239(3) 0.0409(11) Uani 1 1 d . . . . .
H1D H 0.5465 0.5987 0.4769 0.049 Uiso 1 1 d R . . . .
Mo2 Mo 0.67042(5) 0.32911(3) 0.31004(2) 0.03637(15) Uani 1 1 d . . . . .
O2D O 0.8168(5) 0.4222(3) 0.2990(2) 0.0495(10) Uani 1 1 d . . . . .
O2 O 0.3076(4) 0.4520(3) 0.3310(3) 0.0521(10) Uani 1 1 d . . . . .
N2 N 0.6273(4) 0.4407(3) 0.2135(2) 0.0339(8) Uani 1 1 d . . . . .
C2 C 0.3290(6) 0.7785(3) 0.2891(3) 0.0365(10) Uani 1 1 d . . . . .
C2D C 0.6220(14) 0.7171(7) 0.4869(5) 0.108(4) Uani 1 1 d . . . . .
H2DA H 0.5764 0.6832 0.5308 0.163 Uiso 1 1 calc GR . . . .
H2DB H 0.5762 0.7770 0.4839 0.163 Uiso 1 1 calc GR . . . .
H2DC H 0.7125 0.7149 0.4898 0.163 Uiso 1 1 calc GR . . . .
N3D N 0.3905(8) 0.3186(5) 0.1055(4) 0.0752(18) Uani 1 1 d . . . . .
O3 O 0.3339(4) 0.6252(2) 0.3132(2) 0.0383(8) Uani 1 1 d . . . . .
C3 C 0.3927(6) 0.8467(4) 0.2441(3) 0.0433(12) Uani 1 1 d . . . . .
H3 H 0.3551 0.9038 0.2539 0.052 Uiso 1 1 calc R . . . .
N3 N 0.6234(7) 0.6809(4) 0.4200(3) 0.0554(14) Uani 1 1 d . . . . .
C3D C 0.7028(9) 0.7172(6) 0.3462(4) 0.071(2) Uani 1 1 d . . . . .
H3DA H 0.7879 0.7245 0.3517 0.107 Uiso 1 1 calc GR . . . .
H3DB H 0.6548 0.7731 0.3288 0.107 Uiso 1 1 calc GR . . . .
H3DC H 0.7169 0.6774 0.3106 0.107 Uiso 1 1 calc GR . . . .
O3D O 0.3695(12) 0.4210(8) 0.0075(7) 0.187(6) Uani 1 1 d . . . . .
N4D N 0.6762(10) 0.0160(5) 0.4311(4) 0.085(2) Uani 1 1 d . . . . .
C4D C 0.8360(5) 0.4460(4) 0.3546(3) 0.0416(11) Uani 1 1 d . . . . .
H4D H 0.8167 0.4284 0.4025 0.050 Uiso 1 1 d R . . . .
O4 O 0.5478(4) 0.4144(2) 0.3688(2) 0.0412(8) Uani 1 1 d . . . . .
C4 C 0.5102(6) 0.8357(3) 0.1848(3) 0.0415(12) Uani 1 1 d . . . . .
N4 N 0.9284(6) 0.4929(4) 0.3493(3) 0.0519(13) Uani 1 1 d . . . . .
O4D O 0.7973(10) -0.1184(6) 0.4397(9) 0.181(6) Uani 1 1 d . . . . .
N5D N 1.1701(7) 0.1852(4) 0.3641(4) 0.0676(16) Uani 1 1 d . . . . .
O5 O 0.7401(6) 0.2639(3) 0.3783(2) 0.0607(12) Uani 1 1 d . . . . .
C5 C 0.5688(6) 0.7505(3) 0.1707(3) 0.0407(11) Uani 1 1 d . . . . .
H5 H 0.6459 0.7406 0.1327 0.049 Uiso 1 1 calc R . . . .
C5D C 0.9539(9) 0.5146(7) 0.4164(4) 0.076(2) Uani 1 1 d . . . . .
H5DA H 0.8953 0.4893 0.4603 0.114 Uiso 1 1 calc GR . . . .
H5DB H 0.9376 0.5773 0.4147 0.114 Uiso 1 1 calc GR . . . .
H5DC H 1.0455 0.4915 0.4182 0.114 Uiso 1 1 calc GR . . . .
O5D O 1.3252(9) 0.0724(6) 0.3120(6) 0.136(3) Uani 1 1 d . . . . .
O6 O 0.5604(5) 0.2737(3) 0.2965(3) 0.0537(11) Uani 1 1 d . . . . .
C6 C 0.5097(5) 0.6791(3) 0.2149(3) 0.0356(10) Uani 1 1 d . . . . .
C6D C 1.0102(8) 0.5237(6) 0.2766(4) 0.068(2) Uani 1 1 d . . . . .
H6DA H 1.0039 0.4911 0.2394 0.102 Uiso 1 1 calc GR . . . .
H6DB H 1.1020 0.5151 0.2796 0.102 Uiso 1 1 calc GR . . . .
H6DC H 0.9787 0.5850 0.2629 0.102 Uiso 1 1 calc GR . . . .
C7D C 0.4025(14) 0.3525(12) 0.0358(7) 0.141(6) Uani 1 1 d . . . . .
H7D H 0.4471 0.3127 0.0023 0.169 Uiso 1 1 calc R . . . .
O7 O 0.8106(4) 0.2935(3) 0.2207(2) 0.0448(9) Uani 1 1 d . . . . .
C7 C 0.5695(7) 0.9156(4) 0.1388(4) 0.0507(14) Uani 1 1 d . . . . .
C8 C 0.4559(9) 0.9855(5) 0.1150(5) 0.080(2) Uani 1 1 d . . . . .
H8A H 0.4143 0.9614 0.0854 0.120 Uiso 1 1 calc GR . . . .
H8B H 0.4922 1.0357 0.0858 0.120 Uiso 1 1 calc GR . . . .
H8C H 0.3904 1.0030 0.1589 0.120 Uiso 1 1 calc GR . . . .
C8D C 0.3301(15) 0.3674(9) 0.1658(8) 0.127(4) Uani 1 1 d . . . . .
H8DA H 0.3758 0.3461 0.2055 0.190 Uiso 1 1 calc GR . . . .
H8DB H 0.2376 0.3611 0.1839 0.190 Uiso 1 1 calc GR . . . .
H8DC H 0.3357 0.4283 0.1488 0.190 Uiso 1 1 calc GR . . . .
C9 C 0.6264(14) 0.9550(8) 0.1892(6) 0.111(4) Uani 1 1 d . . . . .
H9A H 0.5563 0.9719 0.2316 0.166 Uiso 1 1 calc GR . . . .
H9B H 0.6628 1.0057 0.1614 0.166 Uiso 1 1 calc GR . . . .
H9C H 0.6960 0.9122 0.2063 0.166 Uiso 1 1 calc GR . . . .
C9D C 0.4525(12) 0.2277(7) 0.1274(7) 0.107(4) Uani 1 1 d . . . . .
H9DA H 0.4846 0.1977 0.0840 0.161 Uiso 1 1 calc GR . . . .
H9DB H 0.3872 0.1980 0.1640 0.161 Uiso 1 1 calc GR . . . .
H9DC H 0.5262 0.2279 0.1486 0.161 Uiso 1 1 calc GR . . . .
C10 C 0.6750(11) 0.8937(5) 0.0679(5) 0.090(3) Uani 1 1 d . . . . .
H10A H 0.7444 0.8473 0.0809 0.135 Uiso 1 1 calc GR . . . .
H10B H 0.7132 0.9448 0.0432 0.135 Uiso 1 1 calc GR . . . .
H10C H 0.6339 0.8750 0.0347 0.135 Uiso 1 1 calc GR . . . .
C10D C 0.7109(14) -0.0609(8) 0.4098(10) 0.145(6) Uani 1 1 d . . . . .
H10D H 0.7518 -0.0962 0.3581 0.174 Uiso 1 1 d R . . . .
C11 C 0.2007(6) 0.7961(4) 0.3518(3) 0.0452(12) Uani 1 1 d . . . . .
C11D C 0.726(2) 0.0493(13) 0.4793(10) 0.182(8) Uani 1 1 d . . . . .
H11A H 0.6545 0.0655 0.5214 0.274 Uiso 1 1 calc GR . . . .
H11B H 0.7638 0.1002 0.4534 0.274 Uiso 1 1 calc GR . . . .
H11C H 0.7940 0.0054 0.4968 0.274 Uiso 1 1 calc GR . . . .
C12 C 0.1524(9) 0.8941(4) 0.3569(5) 0.068(2) Uani 1 1 d . . . . .
H12A H 0.1332 0.9238 0.3102 0.103 Uiso 1 1 calc GR . . . .
H12B H 0.2210 0.9181 0.3674 0.103 Uiso 1 1 calc GR . . . .
H12C H 0.0726 0.9020 0.3965 0.103 Uiso 1 1 calc GR . . . .
C12D C 0.5719(14) 0.0769(9) 0.4009(9) 0.143(6) Uani 1 1 d . . . . .
H12D H 0.6122 0.1174 0.3602 0.214 Uiso 1 1 calc GR . . . .
H12E H 0.5129 0.1089 0.4396 0.214 Uiso 1 1 calc GR . . . .
H12F H 0.5218 0.0448 0.3829 0.214 Uiso 1 1 calc GR . . . .
C13 C 0.0857(8) 0.7594(5) 0.3382(5) 0.071(2) Uani 1 1 d . . . . .
H13A H 0.0068 0.7710 0.3777 0.106 Uiso 1 1 calc GR . . . .
H13B H 0.1117 0.6971 0.3375 0.106 Uiso 1 1 calc GR . . . .
H13C H 0.0670 0.7873 0.2909 0.106 Uiso 1 1 calc GR . . . .
C13D C 1.2934(11) 0.1454(7) 0.3282(6) 0.088(3) Uani 1 1 d . . . . .
H13D H 1.3774 0.1774 0.3190 0.106 Uiso 1 1 d R . . . .
C14 C 0.2289(10) 0.7529(5) 0.4289(4) 0.074(2) Uani 1 1 d . . . . .
H14A H 0.3052 0.7722 0.4355 0.110 Uiso 1 1 calc GR . . . .
H14B H 0.2469 0.6902 0.4310 0.110 Uiso 1 1 calc GR . . . .
H14C H 0.1520 0.7697 0.4681 0.110 Uiso 1 1 calc GR . . . .
C14D C 1.1460(16) 0.2714(7) 0.3829(8) 0.125(5) Uani 1 1 d . . . . .
H14D H 1.2259 0.2965 0.3631 0.187 Uiso 1 1 calc GR . . . .
H14E H 1.1208 0.2690 0.4366 0.187 Uiso 1 1 calc GR . . . .
H14F H 1.0747 0.3070 0.3619 0.187 Uiso 1 1 calc GR . . . .
C15 C 0.5794(6) 0.5923(3) 0.1972(3) 0.0376(11) Uani 1 1 d . . . . .
H15 H 0.6499 0.5886 0.1548 0.045 Uiso 1 1 calc R . . . .
C15D C 1.0622(11) 0.1368(7) 0.3880(6) 0.093(3) Uani 1 1 d . . . . .
H15A H 1.0792 0.0909 0.3575 0.139 Uiso 1 1 calc GR . . . .
H15B H 0.9799 0.1755 0.3829 0.139 Uiso 1 1 calc GR . . . .
H15C H 1.0548 0.1114 0.4396 0.139 Uiso 1 1 calc GR . . . .
C16 C 0.6516(6) 0.4321(3) 0.1431(3) 0.0372(11) Uani 1 1 d . . . . .
H16 H 0.6167 0.4788 0.1112 0.045 Uiso 1 1 calc R . . . .
C17 C 0.7295(6) 0.3548(3) 0.1108(3) 0.0367(10) Uani 1 1 d . . . . .
C18 C 0.7350(6) 0.3507(4) 0.0345(3) 0.0412(11) Uani 1 1 d . . . . .
H18 H 0.6882 0.3973 0.0078 0.049 Uiso 1 1 calc R . . . .
C19 C 0.8070(6) 0.2804(4) -0.0008(3) 0.0439(12) Uani 1 1 d . . . . .
C20 C 0.8782(7) 0.2115(4) 0.0416(3) 0.0488(13) Uani 1 1 d . . . . .
H20 H 0.9262 0.1630 0.0184 0.059 Uiso 1 1 calc R . . . .
C21 C 0.8812(6) 0.2115(4) 0.1165(3) 0.0431(12) Uani 1 1 d . . . . .
C22 C 0.8050(5) 0.2871(3) 0.1508(3) 0.0359(10) Uani 1 1 d . . . . .
C23 C 0.8173(7) 0.2724(4) -0.0837(3) 0.0546(15) Uani 1 1 d . . . . .
C24 C 0.7501(9) 0.3550(5) -0.1238(4) 0.0659(19) Uani 1 1 d . . . . .
H24A H 0.7555 0.3464 -0.1742 0.099 Uiso 1 1 calc GR . . . .
H24B H 0.7943 0.4028 -0.1251 0.099 Uiso 1 1 calc GR . . . .
H24C H 0.6576 0.3684 -0.0978 0.099 Uiso 1 1 calc GR . . . .
C25 C 0.9682(9) 0.2542(8) -0.1270(4) 0.088(3) Uani 1 1 d . . . . .
H25A H 0.9736 0.2562 -0.1795 0.132 Uiso 1 1 calc GR . . . .
H25B H 1.0099 0.1971 -0.1077 0.132 Uiso 1 1 calc GR . . . .
H25C H 1.0134 0.2980 -0.1206 0.132 Uiso 1 1 calc GR . . . .
C26 C 0.7527(10) 0.1946(5) -0.0860(5) 0.073(2) Uani 1 1 d . . . . .
H26A H 0.6577 0.2079 -0.0656 0.110 Uiso 1 1 calc GR . . . .
H26B H 0.7904 0.1430 -0.0569 0.110 Uiso 1 1 calc GR . . . .
H26C H 0.7696 0.1842 -0.1370 0.110 Uiso 1 1 calc GR . . . .
C27 C 0.9651(7) 0.1362(4) 0.1590(4) 0.0551(15) Uani 1 1 d . . . . .
C28 C 1.0790(8) 0.1715(6) 0.1740(6) 0.081(2) Uani 1 1 d . . . . .
H28A H 1.1325 0.1249 0.2000 0.121 Uiso 1 1 calc GR . . . .
H28B H 1.0419 0.2180 0.2043 0.121 Uiso 1 1 calc GR . . . .
H28C H 1.1341 0.1936 0.1272 0.121 Uiso 1 1 calc GR . . . .
C29 C 1.0245(12) 0.0601(5) 0.1127(5) 0.093(3) Uani 1 1 d . . . . .
H29A H 0.9533 0.0391 0.1020 0.139 Uiso 1 1 calc GR . . . .
H29B H 1.0743 0.0133 0.1406 0.139 Uiso 1 1 calc GR . . . .
H29C H 1.0832 0.0803 0.0664 0.139 Uiso 1 1 calc GR . . . .
C30 C 0.8760(10) 0.0999(5) 0.2336(4) 0.072(2) Uani 1 1 d . . . . .
H30A H 0.8470 0.1439 0.2666 0.108 Uiso 1 1 calc GR . . . .
H30B H 0.9263 0.0487 0.2566 0.108 Uiso 1 1 calc GR . . . .
H30C H 0.7992 0.0846 0.2239 0.108 Uiso 1 1 calc GR . . . .


_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 O1D 2.303(4) . ?
Mo1 N1 2.367(4) . ?
Mo1 O1 1.733(4) . ?
Mo1 O2 1.683(4) . ?
Mo1 O3 1.967(4) . ?
Mo1 O4 1.883(4) . ?
O1D C1D 1.241(7) . ?
N1 N2 1.424(6) . ?
N1 C15 1.281(6) . ?
C1 C2 1.424(7) . ?
C1 O3 1.336(6) . ?
C1 C6 1.414(7) . ?
C1D H1D 0.9669 . ?
C1D N3 1.301(7) . ?
Mo2 O2D 2.290(4) . ?
Mo2 N2 2.331(4) . ?
Mo2 O4 1.927(4) . ?
Mo2 O5 1.702(4) . ?
Mo2 O6 1.684(4) . ?
Mo2 O7 1.986(4) . ?
O2D C4D 1.246(7) . ?
N2 C16 1.297(6) . ?
C2 C3 1.405(7) . ?
C2 C11 1.543(8) . ?
C2D H2DA 0.9600 . ?
C2D H2DB 0.9600 . ?
C2D H2DC 0.9600 . ?
C2D N3 1.463(9) . ?
N3D C7D 1.294(13) . ?
N3D C8D 1.411(13) . ?
N3D C9D 1.468(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.423(8) . ?
N3 C3D 1.487(9) . ?
C3D H3DA 0.9600 . ?
C3D H3DB 0.9600 . ?
C3D H3DC 0.9600 . ?
O3D C7D 1.133(17) . ?
N4D C10D 1.292(15) . ?
N4D C11D 1.382(16) . ?
N4D C12D 1.452(15) . ?
C4D H4D 0.8657 . ?
C4D N4 1.314(7) . ?
C4 C5 1.390(8) . ?
C4 C7 1.534(7) . ?
N4 C5D 1.463(8) . ?
N4 C6D 1.456(8) . ?
O4D C10D 1.296(18) . ?
N5D C13D 1.364(13) . ?
N5D C14D 1.417(12) . ?
N5D C15D 1.429(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(7) . ?
C5D H5DA 0.9600 . ?
C5D H5DB 0.9600 . ?
C5D H5DC 0.9600 . ?
O5D C13D 1.198(12) . ?
C6 C15 1.456(7) . ?
C6D H6DA 0.9600 . ?
C6D H6DB 0.9600 . ?
C6D H6DC 0.9600 . ?
C7D H7D 0.9300 . ?
O7 C22 1.346(6) . ?
C7 C8 1.538(10) . ?
C7 C9 1.518(11) . ?
C7 C10 1.524(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8D H8DA 0.9600 . ?
C8D H8DB 0.9600 . ?
C8D H8DC 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9D H9DA 0.9600 . ?
C9D H9DB 0.9600 . ?
C9D H9DC 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10D H10D 1.1406 . ?
C11 C12 1.528(8) . ?
C11 C13 1.543(9) . ?
C11 C14 1.546(9) . ?
C11D H11A 0.9600 . ?
C11D H11B 0.9600 . ?
C11D H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12D H12D 0.9600 . ?
C12D H12E 0.9600 . ?
C12D H12F 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13D H13D 1.0684 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14D H14D 0.9600 . ?
C14D H14E 0.9600 . ?
C14D H14F 0.9600 . ?
C15 H15 0.9300 . ?
C15D H15A 0.9600 . ?
C15D H15B 0.9600 . ?
C15D H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.446(7) . ?
C17 C18 1.424(7) . ?
C17 C22 1.405(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(8) . ?
C19 C20 1.415(9) . ?
C19 C23 1.549(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.409(8) . ?
C21 C22 1.437(7) . ?
C21 C27 1.542(9) . ?
C23 C24 1.506(10) . ?
C23 C25 1.567(11) . ?
C23 C26 1.536(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.531(11) . ?
C27 C29 1.533(10) . ?
C27 C30 1.540(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
Mo1 O4 Mo2 138.5(2) . . ?
O1D Mo1 N1 75.43(15) . . ?
O1D C1D H1D 135.5 . . ?
O1D C1D N3 123.1(5) . . ?
N1 N2 Mo2 115.2(3) . . ?
N1 C15 C6 123.3(5) . . ?
N1 C15 H15 118.3 . . ?
O1 Mo1 O1D 86.98(19) . . ?
O1 Mo1 N1 162.35(18) . . ?
O1 Mo1 O3 98.37(19) . . ?
O1 Mo1 O4 100.9(2) . . ?
C1 C2 C11 122.6(4) . . ?
C1 O3 Mo1 133.7(3) . . ?
C1 C6 C5 121.7(5) . . ?
C1 C6 C15 122.9(4) . . ?
C1D O1D Mo1 127.1(4) . . ?
C1D N3 C2D 121.6(6) . . ?
C1D N3 C3D 120.1(5) . . ?
O2D Mo2 N2 74.80(15) . . ?
O2D C4D H4D 134.4 . . ?
O2D C4D N4 122.6(5) . . ?
O2 Mo1 O1D 167.5(2) . . ?
O2 Mo1 N1 92.20(19) . . ?
O2 Mo1 O1 105.3(2) . . ?
O2 Mo1 O3 97.29(19) . . ?
O2 Mo1 O4 99.0(2) . . ?
N2 N1 Mo1 115.4(3) . . ?
N2 C16 H16 117.8 . . ?
N2 C16 C17 124.4(5) . . ?
C2 C3 H3 117.3 . . ?
C2 C3 C4 125.3(5) . . ?
C2 C11 C14 110.0(5) . . ?
C2D N3 C3D 118.4(6) . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
N3D C7D H7D 113.6 . . ?
N3D C8D H8DA 109.5 . . ?
N3D C8D H8DB 109.5 . . ?
N3D C8D H8DC 109.5 . . ?
N3D C9D H9DA 109.5 . . ?
N3D C9D H9DB 109.5 . . ?
N3D C9D H9DC 109.5 . . ?
O3 Mo1 O1D 78.22(16) . . ?
O3 Mo1 N1 76.91(15) . . ?
O3 C1 C2 117.5(5) . . ?
O3 C1 C6 121.8(5) . . ?
C3 C2 C1 115.2(5) . . ?
C3 C2 C11 122.2(5) . . ?
C3 C4 C7 120.6(5) . . ?
N3 C1D H1D 96.8 . . ?
N3 C2D H2DA 109.5 . . ?
N3 C2D H2DB 109.5 . . ?
N3 C2D H2DC 109.5 . . ?
N3 C3D H3DA 109.5 . . ?
N3 C3D H3DB 109.5 . . ?
N3 C3D H3DC 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
O3D C7D N3D 132.7(19) . . ?
O3D C7D H7D 113.6 . . ?
N4D C10D O4D 118.2(17) . . ?
N4D C10D H10D 143.1 . . ?
N4D C11D H11A 109.5 . . ?
N4D C11D H11B 109.5 . . ?
N4D C11D H11C 109.5 . . ?
N4D C12D H12D 109.5 . . ?
N4D C12D H12E 109.5 . . ?
N4D C12D H12F 109.5 . . ?
C4D O2D Mo2 122.3(4) . . ?
C4D N4 C5D 121.0(5) . . ?
C4D N4 C6D 121.2(5) . . ?
O4 Mo1 O1D 80.57(17) . . ?
O4 Mo1 N1 77.89(16) . . ?
O4 Mo1 O3 150.37(16) . . ?
O4 Mo2 O2D 82.58(17) . . ?
O4 Mo2 N2 80.56(15) . . ?
O4 Mo2 O7 153.49(16) . . ?
C4 C3 H3 117.3 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C7 C8 108.8(6) . . ?
N4 C4D H4D 100.9 . . ?
N4 C5D H5DA 109.5 . . ?
N4 C5D H5DB 109.5 . . ?
N4 C5D H5DC 109.5 . . ?
N4 C6D H6DA 109.5 . . ?
N4 C6D H6DB 109.5 . . ?
N4 C6D H6DC 109.5 . . ?
O4D C10D H10D 86.3 . . ?
N5D C13D H13D 118.8 . . ?
N5D C14D H14D 109.5 . . ?
N5D C14D H14E 109.5 . . ?
N5D C14D H14F 109.5 . . ?
N5D C15D H15A 109.5 . . ?
N5D C15D H15B 109.5 . . ?
N5D C15D H15C 109.5 . . ?
O5 Mo2 O2D 88.1(2) . . ?
O5 Mo2 N2 162.8(2) . . ?
O5 Mo2 O4 99.4(2) . . ?
O5 Mo2 O7 98.9(2) . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C7 121.6(5) . . ?
C5 C6 C15 115.5(5) . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
O5D C13D N5D 128.0(10) . . ?
O5D C13D H13D 112.6 . . ?
O6 Mo2 O2D 165.60(18) . . ?
O6 Mo2 N2 91.47(18) . . ?
O6 Mo2 O4 99.7(2) . . ?
O6 Mo2 O5 105.4(2) . . ?
O6 Mo2 O7 93.7(2) . . ?
C6 C1 C2 120.8(4) . . ?
C6 C5 H5 120.4 . . ?
C6 C15 H15 118.3 . . ?
C6D N4 C5D 117.8(5) . . ?
H6DA C6D H6DB 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
C7D N3D C8D 123.3(12) . . ?
C7D N3D C9D 121.7(12) . . ?
O7 Mo2 O2D 79.06(16) . . ?
O7 Mo2 N2 76.29(16) . . ?
O7 C22 C17 120.5(5) . . ?
O7 C22 C21 119.1(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8D N3D C9D 114.7(10) . . ?
H8DA C8D H8DB 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C9 C7 C4 108.4(6) . . ?
C9 C7 C8 107.4(8) . . ?
C9 C7 C10 111.3(8) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C10 C7 C4 113.0(5) . . ?
C10 C7 C8 107.7(7) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10D N4D C11D 128.4(14) . . ?
C10D N4D C12D 117.1(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C11D N4D C12D 114.5(13) . . ?
H11A C11D H11B 109.5 . . ?
H11A C11D H11C 109.5 . . ?
H11B C11D H11C 109.5 . . ?
C12 C11 C2 112.3(5) . . ?
C12 C11 C13 107.8(6) . . ?
C12 C11 C14 106.4(6) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12D H12E 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
C13 C11 C2 110.6(5) . . ?
C13 C11 C14 109.7(6) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13D N5D C14D 122.7(9) . . ?
C13D N5D C15D 119.1(8) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14D N5D C15D 118.1(9) . . ?
H14D C14D H14E 109.5 . . ?
H14D C14D H14F 109.5 . . ?
H14E C14D H14F 109.5 . . ?
C15 N1 Mo1 126.5(3) . . ?
C15 N1 N2 117.0(4) . . ?
H15A C15D H15B 109.5 . . ?
H15A C15D H15C 109.5 . . ?
H15B C15D H15C 109.5 . . ?
C16 N2 N1 118.1(4) . . ?
C16 N2 Mo2 125.9(3) . . ?
C17 C16 H16 117.8 . . ?
C17 C18 H18 119.0 . . ?
C17 C22 C21 120.4(5) . . ?
C18 C17 C16 118.1(5) . . ?
C18 C19 C20 117.2(5) . . ?
C18 C19 C23 124.4(5) . . ?
C19 C18 C17 122.1(5) . . ?
C19 C18 H18 119.0 . . ?
C19 C20 H20 117.8 . . ?
C19 C23 C25 110.1(6) . . ?
C20 C19 C23 118.4(5) . . ?
C20 C21 C22 116.3(5) . . ?
C20 C21 C27 122.1(5) . . ?
C21 C20 C19 124.3(5) . . ?
C21 C20 H20 117.8 . . ?
C22 O7 Mo2 132.4(4) . . ?
C22 C17 C16 122.2(4) . . ?
C22 C17 C18 119.6(5) . . ?
C22 C21 C27 121.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
C24 C23 C19 112.2(5) . . ?
C24 C23 C25 107.7(7) . . ?
C24 C23 C26 109.6(6) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C23 C19 109.0(6) . . ?
C26 C23 C25 108.1(6) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
C28 C27 C21 108.8(6) . . ?
C28 C27 C29 109.4(7) . . ?
C28 C27 C30 110.3(7) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C27 C21 110.7(6) . . ?
C29 C27 C30 107.5(6) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C27 C21 110.1(6) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
Mo1 O1D C1D N3 -162.0(5) . . . . ?
Mo1 N1 N2 Mo2 -26.0(4) . . . . ?
Mo1 N1 N2 C16 144.5(4) . . . . ?
Mo1 N1 C15 C6 -11.8(7) . . . . ?
O1D Mo1 O4 Mo2 -114.3(3) . . . . ?
O1D C1D N3 C2D -179.3(9) . . . . ?
O1D C1D N3 C3D 1.5(10) . . . . ?
N1 Mo1 O4 Mo2 -37.3(3) . . . . ?
N1 N2 C16 C17 -179.9(5) . . . . ?
O1 Mo1 O4 Mo2 160.7(3) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C1 C2 C11 C12 -178.9(6) . . . . ?
C1 C2 C11 C13 -58.5(7) . . . . ?
C1 C2 C11 C14 62.8(7) . . . . ?
C1 C6 C15 N1 -7.7(8) . . . . ?
Mo2 O2D C4D N4 173.7(5) . . . . ?
Mo2 N2 C16 C17 -10.4(8) . . . . ?
Mo2 O7 C22 C17 45.8(7) . . . . ?
Mo2 O7 C22 C21 -136.3(4) . . . . ?
O2D C4D N4 C5D -175.9(7) . . . . ?
O2D C4D N4 C6D 3.0(11) . . . . ?
O2 Mo1 O4 Mo2 53.0(4) . . . . ?
N2 N1 C15 C6 -179.1(4) . . . . ?
N2 C16 C17 C18 172.9(5) . . . . ?
N2 C16 C17 C22 -10.9(8) . . . . ?
C2 C1 O3 Mo1 -139.1(4) . . . . ?
C2 C1 C6 C5 -0.8(8) . . . . ?
C2 C1 C6 C15 178.4(5) . . . . ?
C2 C3 C4 C5 -1.3(9) . . . . ?
C2 C3 C4 C7 179.1(5) . . . . ?
O3 Mo1 O4 Mo2 -69.6(5) . . . . ?
O3 C1 C2 C3 -179.1(5) . . . . ?
O3 C1 C2 C11 1.2(7) . . . . ?
O3 C1 C6 C5 178.3(5) . . . . ?
O3 C1 C6 C15 -2.5(8) . . . . ?
C3 C2 C11 C12 1.4(8) . . . . ?
C3 C2 C11 C13 121.9(6) . . . . ?
C3 C2 C11 C14 -116.9(6) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C3 C4 C7 C8 -47.7(8) . . . . ?
C3 C4 C7 C9 68.8(9) . . . . ?
C3 C4 C7 C10 -167.3(7) . . . . ?
C4 C5 C6 C1 0.6(8) . . . . ?
C4 C5 C6 C15 -178.7(5) . . . . ?
C5 C4 C7 C8 132.7(7) . . . . ?
C5 C4 C7 C9 -110.9(8) . . . . ?
C5 C4 C7 C10 13.0(9) . . . . ?
C5 C6 C15 N1 171.6(5) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
C6 C1 C2 C11 -179.6(5) . . . . ?
C6 C1 O3 Mo1 41.7(7) . . . . ?
C7 C4 C5 C6 -180.0(5) . . . . ?
C8D N3D C7D O3D -2(3) . . . . ?
C9D N3D C7D O3D -175.3(16) . . . . ?
C11 C2 C3 C4 -179.3(5) . . . . ?
C11D N4D C10D O4D 5(2) . . . . ?
C12D N4D C10D O4D -175.5(12) . . . . ?
C14D N5D C13D O5D 177.4(13) . . . . ?
C15 N1 N2 Mo2 142.6(4) . . . . ?
C15 N1 N2 C16 -46.8(6) . . . . ?
C15D N5D C13D O5D 1.2(17) . . . . ?
C16 C17 C18 C19 179.5(5) . . . . ?
C16 C17 C22 O7 -2.1(8) . . . . ?
C16 C17 C22 C21 -179.9(5) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
C17 C18 C19 C23 -179.7(6) . . . . ?
C18 C17 C22 O7 174.1(5) . . . . ?
C18 C17 C22 C21 -3.7(8) . . . . ?
C18 C19 C20 C21 -1.0(9) . . . . ?
C18 C19 C23 C24 5.7(9) . . . . ?
C18 C19 C23 C25 125.6(7) . . . . ?
C18 C19 C23 C26 -115.9(7) . . . . ?
C19 C20 C21 C22 0.5(9) . . . . ?
C19 C20 C21 C27 -177.5(6) . . . . ?
C20 C19 C23 C24 -173.2(6) . . . . ?
C20 C19 C23 C25 -53.2(8) . . . . ?
C20 C19 C23 C26 65.3(8) . . . . ?
C20 C21 C22 O7 -175.9(5) . . . . ?
C20 C21 C22 C17 1.9(8) . . . . ?
C20 C21 C27 C28 112.5(7) . . . . ?
C20 C21 C27 C29 -7.7(10) . . . . ?
C20 C21 C27 C30 -126.5(7) . . . . ?
C22 C17 C18 C19 3.2(8) . . . . ?
C22 C21 C27 C28 -65.4(8) . . . . ?
C22 C21 C27 C29 174.4(7) . . . . ?
C22 C21 C27 C30 55.6(8) . . . . ?
C23 C19 C20 C21 177.9(6) . . . . ?
C27 C21 C22 O7 2.1(8) . . . . ?
C27 C21 C22 C17 180.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
3 -0.081 0.898 0.226 13.3 1.0 ?
5 0.521 0.098 0.635 9.4 1.4 ?
4 0.479 0.902 0.365 9.4 1.4 ?
2 0.000 0.500 0.000 176.9 16.1 ?
1 0.081 0.102 0.774 13.3 1.0 ?

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
####################################################################### 
# 
# 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_compound3a
_database_code_depnum_ccdc_archive 'CCDC 1508583'
_audit_update_record             
;
2016-11-17 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_audit_creation_date             2016-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H26 Mo2 N2 O11 S2'
_chemical_formula_sum            'C20 H26 Mo2 N2 O11 S2'
_chemical_formula_weight         726.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.6534(3)
_cell_length_b                   39.0383(12)
_cell_length_c                   12.9675(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.5241(13)
_cell_angle_gamma                90
_cell_volume                     5278.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    114722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.823
_cell_measurement_theta_min      4.429
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.7430
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0876 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.8389.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.078
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            113476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_min         1.043
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9313
_reflns_number_total             10802
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.00081(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10802
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+19.9779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1A-S1B
 0.6 with sigma of 0.0001
 O8-S1A \\sim O8-S1B
 with sigma of 0.02
 S1A-C17 \\sim S1A-C18 \\sim S1B-C17 \\sim S1B-C18
 with sigma of 0.02
3. Rigid bond restraints
 S1A, S1B, O8, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
S1A \\sim S1B \\sim O8 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(S1B) \\sim Ueq: with sigma of 0 and sigma for terminal atoms of 0
5. Others
 Sof(S1B)=1-FVAR(1)
 Sof(S1A)=FVAR(1)
6.a Riding coordinates:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C33(H33), C34(H34), C35(H35)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.75490(3) -0.06485(2) 0.69918(3) 0.01138(9) Uani 1 1 d . . . . .
N1 N 0.9619(3) -0.08705(9) 0.7992(3) 0.0125(7) Uani 1 1 d . . . . .
C1 C 0.8465(4) -0.07517(11) 0.9555(3) 0.0147(9) Uani 1 1 d . . . . .
S1A S 0.88680(18) 0.01632(4) 0.69035(14) 0.0167(5) Uani 0.790(7) 1 d D U P A 1
S1B S 0.9034(4) 0.00594(10) 0.6656(3) 0.082(5) Uani 0.210(7) 1 d D U P A 2
O1 O 0.6274(3) -0.03818(8) 0.6326(2) 0.0158(6) Uani 1 1 d . . . . .
Mo2 Mo 0.92266(3) -0.08723(2) 0.53085(3) 0.01155(9) Uani 1 1 d . . . . .
S2 S 0.86423(11) -0.15984(3) 0.65134(10) 0.0195(2) Uani 1 1 d . . . . .
N2 N 1.0312(3) -0.09094(9) 0.7340(3) 0.0128(7) Uani 1 1 d . . . . .
C2 C 0.7954(4) -0.07416(11) 1.0369(4) 0.0161(9) Uani 1 1 d . . . . .
O2 O 0.6907(3) -0.10439(8) 0.6934(3) 0.0188(7) Uani 1 1 d . . . . .
O3 O 0.7901(3) -0.05635(8) 0.8603(2) 0.0155(6) Uani 1 1 d . . . . .
Mo3 Mo 0.64028(4) 0.15675(2) 0.96140(3) 0.01508(10) Uani 1 1 d . . . . .
S3 S 0.46249(12) 0.17479(3) 1.09169(10) 0.0224(3) Uani 1 1 d . . . . .
N3 N 0.4521(3) 0.15053(9) 0.7927(3) 0.0162(8) Uani 1 1 d . . . . .
C3 C 0.8539(4) -0.09208(12) 1.1389(4) 0.0194(10) Uani 1 1 d . . . . .
H3 H 0.8186 -0.0915 1.1922 0.023 Uiso 1 1 calc R . . . .
O4 O 0.8002(3) -0.07050(8) 0.5757(2) 0.0169(6) Uani 1 1 d . . . . .
Mo4 Mo 0.43744(4) 0.23167(2) 0.84243(3) 0.01774(10) Uani 1 1 d . . . . .
S4 S 0.66240(12) 0.22453(3) 0.75373(11) 0.0277(3) Uani 1 1 d . . . . .
N4 N 0.3639(4) 0.17768(9) 0.7607(3) 0.0176(8) Uani 1 1 d . . . . .
C4 C 0.9649(5) -0.11116(12) 1.1645(4) 0.0224(10) Uani 1 1 d . . . . .
H4 H 1.0055 -0.1230 1.2359 0.027 Uiso 1 1 calc R . . . .
C5 C 1.0154(4) -0.11290(12) 1.0875(4) 0.0180(9) Uani 1 1 d . . . . .
H5 H 1.0911 -0.1259 1.1058 0.022 Uiso 1 1 calc R . . . .
O5 O 0.8343(3) -0.09296(8) 0.3852(2) 0.0153(6) Uani 1 1 d . . . . .
O6 O 1.0041(3) -0.05031(8) 0.5407(2) 0.0163(6) Uani 1 1 d . . . . .
C6 C 0.9553(4) -0.09542(11) 0.9805(4) 0.0145(9) Uani 1 1 d . . . . .
O7 O 1.0760(3) -0.11556(7) 0.5610(2) 0.0138(6) Uani 1 1 d . . . . .
C7 C 0.6242(4) -0.05612(14) 1.0764(4) 0.0251(11) Uani 1 1 d . . . . .
H7A H 0.5967 -0.0799 1.0761 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.5488 -0.0411 1.0451 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.6814 -0.0492 1.1556 0.038 Uiso 1 1 calc GR . . . .
O8 O 0.8857(3) -0.01862(8) 0.7434(3) 0.0212(7) Uani 1 1 d D U . . .
C8 C 1.0115(4) -0.09898(11) 0.9025(4) 0.0136(9) Uani 1 1 d . . . . .
H8 H 1.0906 -0.1109 0.9290 0.016 Uiso 1 1 calc R . . . .
O9 O 0.8456(3) -0.13893(8) 0.5454(3) 0.0182(7) Uani 1 1 d . . . . .
C9 C 1.1545(4) -0.08648(11) 0.7867(4) 0.0143(9) Uani 1 1 d . . . . .
H9 H 1.1934 -0.0821 0.8673 0.017 Uiso 1 1 calc R . . . .
O10 O 0.6910(3) -0.05347(8) 1.0066(3) 0.0190(7) Uani 1 1 d . . . . .
C10 C 1.2350(4) -0.08779(11) 0.7290(4) 0.0155(9) Uani 1 1 d . . . . .
O11 O 1.2252(3) -0.11374(9) 0.4564(3) 0.0223(7) Uani 1 1 d . . . . .
C11 C 1.3575(4) -0.07269(12) 0.7850(4) 0.0208(10) Uani 1 1 d . . . . .
H11 H 1.3873 -0.0642 0.8614 0.025 Uiso 1 1 calc R . . . .
O12 O 0.6279(3) 0.10630(8) 0.9463(2) 0.0161(6) Uani 1 1 d . . . . .
C12 C 1.4336(4) -0.07014(12) 0.7299(4) 0.0220(10) Uani 1 1 d . . . . .
H12 H 1.5150 -0.0593 0.7672 0.026 Uiso 1 1 calc R . . . .
O13 O 0.2851(3) 0.24332(8) 0.6965(3) 0.0209(7) Uani 1 1 d . . . . .
C13 C 1.3919(4) -0.08341(12) 0.6193(4) 0.0192(10) Uani 1 1 d . . . . .
H13 H 1.4447 -0.0812 0.5811 0.023 Uiso 1 1 calc R . . . .
O14 O 0.5763(3) 0.20247(8) 0.9365(3) 0.0200(7) Uani 1 1 d . . . . .
C14 C 1.2738(4) -0.09989(12) 0.5637(4) 0.0171(9) Uani 1 1 d . . . . .
O15 O 0.7524(3) 0.15928(8) 1.1025(3) 0.0223(7) Uani 1 1 d . . . . .
C15 C 1.1927(4) -0.10150(11) 0.6179(4) 0.0156(9) Uani 1 1 d . . . . .
O16 O 0.7255(3) 0.15861(8) 0.8831(3) 0.0203(7) Uani 1 1 d . . . . .
C16 C 1.2985(5) -0.10798(15) 0.3946(4) 0.0312(12) Uani 1 1 d . . . . .
H16A H 1.3031 -0.0833 0.3826 0.047 Uiso 1 1 calc GR . . . .
H16B H 1.2575 -0.1196 0.3198 0.047 Uiso 1 1 calc GR . . . .
H16C H 1.3853 -0.1171 0.4390 0.047 Uiso 1 1 calc GR . . . .
O17 O 0.5102(3) 0.27073(8) 0.8795(3) 0.0285(8) Uani 1 1 d . . . . .
C17 C 1.0470(5) 0.01716(14) 0.7007(4) 0.0304(12) Uani 1 1 d D U . . .
H17A H 1.1012 0.0179 0.7812 0.046 Uiso 1 1 d R . . A .
H17B H 1.0599 0.0007 0.6584 0.046 Uiso 1 1 d R . . . .
H17C H 1.0730 0.0386 0.6670 0.046 Uiso 1 1 d R . . . .
O18 O 0.3464(3) 0.22880(9) 0.9139(3) 0.0258(8) Uani 1 1 d . . . . .
C18 C 0.7969(5) 0.01172(14) 0.5375(4) 0.0321(12) Uani 1 1 d D U . . .
H18A H 0.7153 0.0069 0.5393 0.048 Uiso 1 1 d R . . A .
H18B H 0.8150 0.0305 0.5005 0.048 Uiso 1 1 d R . . . .
H18C H 0.8289 -0.0121 0.5172 0.048 Uiso 1 1 d R . . . .
O19 O 0.4877(3) 0.14732(8) 1.0201(3) 0.0209(7) Uani 1 1 d . . . . .
C19 C 0.7192(5) -0.18301(14) 0.6045(5) 0.0350(13) Uani 1 1 d . . . . .
H19A H 0.6475 -0.1670 0.5831 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.7232 -0.1979 0.6670 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.7064 -0.1970 0.5376 0.052 Uiso 1 1 calc GR . . . .
O20 O 0.5173(3) 0.22690(9) 0.7132(3) 0.0287(8) Uani 1 1 d . . . . .
C20 C 0.9697(6) -0.19351(14) 0.6578(5) 0.0341(13) Uani 1 1 d . . . . .
H20A H 0.9342 -0.2058 0.5842 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.9796 -0.2094 0.7198 0.051 Uiso 1 1 calc GR . . . .
H20C H 1.0535 -0.1839 0.6732 0.051 Uiso 1 1 calc GR . . . .
O21 O 0.7627(3) 0.04970(8) 0.9758(2) 0.0190(7) Uani 1 1 d . . . . .
C21 C 0.5997(4) 0.08657(11) 0.8532(4) 0.0144(9) Uani 1 1 d . . . . .
O22 O 0.0948(3) 0.28654(8) 0.6088(3) 0.0236(7) Uani 1 1 d . . . . .
C22 C 0.6659(4) 0.05509(11) 0.8682(4) 0.0174(9) Uani 1 1 d . . . . .
C23 C 0.6313(4) 0.03227(11) 0.7781(4) 0.0176(9) Uani 1 1 d . . . . .
H23 H 0.6751 0.0110 0.7897 0.021 Uiso 1 1 calc R . . . .
C24 C 0.5319(4) 0.04022(12) 0.6693(4) 0.0190(9) Uani 1 1 d . . . . .
H24 H 0.5072 0.0242 0.6078 0.023 Uiso 1 1 calc R . . . .
C25 C 0.4706(4) 0.07114(12) 0.6523(4) 0.0171(9) Uani 1 1 d . . . . .
H25 H 0.4050 0.0767 0.5779 0.021 Uiso 1 1 calc R . . . .
C26 C 0.5027(4) 0.09481(11) 0.7426(4) 0.0154(9) Uani 1 1 d . . . . .
C27 C 0.8471(4) 0.02173(12) 0.9881(4) 0.0204(10) Uani 1 1 d . . . . .
H27A H 0.8016 0.0001 0.9804 0.031 Uiso 1 1 calc GR . . . .
H27B H 0.9213 0.0228 1.0642 0.031 Uiso 1 1 calc GR . . . .
H27C H 0.8763 0.0232 0.9281 0.031 Uiso 1 1 calc GR . . . .
C28 C 0.4293(4) 0.12583(11) 0.7186(4) 0.0161(9) Uani 1 1 d . . . . .
H28 H 0.3597 0.1285 0.6441 0.019 Uiso 1 1 calc R . . . .
C29 C 0.2435(4) 0.16997(11) 0.7058(4) 0.0170(9) Uani 1 1 d . . . . .
H29 H 0.2206 0.1464 0.6954 0.020 Uiso 1 1 calc R . . . .
C30 C 0.1417(4) 0.19513(12) 0.6593(4) 0.0174(9) Uani 1 1 d . . . . .
C31 C 0.1674(4) 0.23030(12) 0.6565(4) 0.0190(9) Uani 1 1 d . . . . .
C32 C 0.0617(5) 0.25277(12) 0.6037(4) 0.0207(10) Uani 1 1 d . . . . .
C33 C -0.0620(5) 0.24048(13) 0.5541(4) 0.0226(10) Uani 1 1 d . . . . .
H33 H -0.1319 0.2559 0.5188 0.027 Uiso 1 1 calc R . . . .
C34 C -0.0853(4) 0.20512(12) 0.5556(4) 0.0205(10) Uani 1 1 d . . . . .
H34 H -0.1708 0.1967 0.5206 0.025 Uiso 1 1 calc R . . . .
C35 C 0.0150(4) 0.18308(12) 0.6074(4) 0.0193(10) Uani 1 1 d . . . . .
H35 H -0.0011 0.1593 0.6083 0.023 Uiso 1 1 calc R . . . .
C36 C -0.0059(5) 0.30956(13) 0.5409(5) 0.0303(12) Uani 1 1 d . . . . .
H36A H -0.0435 0.3024 0.4600 0.045 Uiso 1 1 calc GR . . . .
H36B H 0.0289 0.3328 0.5481 0.045 Uiso 1 1 calc GR . . . .
H36C H -0.0721 0.3093 0.5680 0.045 Uiso 1 1 calc GR . . . .
C37 C 0.2963(5) 0.17032(15) 1.0540(6) 0.0410(15) Uani 1 1 d . . . . .
H37A H 0.2457 0.1743 0.9711 0.061 Uiso 1 1 calc GR . . . .
H37B H 0.2721 0.1871 1.0971 0.061 Uiso 1 1 calc GR . . . .
H37C H 0.2798 0.1471 1.0730 0.061 Uiso 1 1 calc GR . . . .
C38 C 0.5269(7) 0.15818(15) 1.2336(5) 0.0430(15) Uani 1 1 d . . . . .
H38A H 0.4865 0.1361 1.2329 0.065 Uiso 1 1 calc GR . . . .
H38B H 0.5101 0.1742 1.2833 0.065 Uiso 1 1 calc GR . . . .
H38C H 0.6196 0.1550 1.2631 0.065 Uiso 1 1 calc GR . . . .
C39 C 0.7065(6) 0.26207(16) 0.7036(5) 0.0456(16) Uani 1 1 d . . . . .
H39A H 0.6499 0.2650 0.6212 0.068 Uiso 1 1 calc GR . . . .
H39B H 0.7955 0.2600 0.7157 0.068 Uiso 1 1 calc GR . . . .
H39C H 0.6987 0.2820 0.7461 0.068 Uiso 1 1 calc GR . . . .
C40 C 0.6729(6) 0.19513(17) 0.6538(5) 0.0434(15) Uani 1 1 d . . . . .
H40A H 0.6403 0.1727 0.6627 0.065 Uiso 1 1 calc GR . . . .
H40B H 0.7626 0.1929 0.6682 0.065 Uiso 1 1 calc GR . . . .
H40C H 0.6215 0.2035 0.5751 0.065 Uiso 1 1 calc GR . . . .


_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 N1 2.337(3) . ?
Mo1 O1 1.700(3) . ?
Mo1 O2 1.702(3) . ?
Mo1 O3 1.969(3) . ?
Mo1 O4 1.909(3) . ?
Mo1 O8 2.265(3) . ?
N1 N2 1.414(5) . ?
N1 C8 1.286(5) . ?
C1 C2 1.424(6) . ?
C1 O3 1.331(5) . ?
C1 C6 1.405(6) . ?
S1A O8 1.530(3) . ?
S1A C17 1.811(5) . ?
S1A C18 1.790(5) . ?
S1B O8 1.472(6) . ?
S1B C17 1.587(6) . ?
S1B C18 1.584(6) . ?
Mo2 N2 2.363(3) . ?
Mo2 O4 1.883(3) . ?
Mo2 O5 1.715(3) . ?
Mo2 O6 1.699(3) . ?
Mo2 O7 1.986(3) . ?
Mo2 O9 2.251(3) . ?
S2 O9 1.528(3) . ?
S2 C19 1.769(5) . ?
S2 C20 1.776(5) . ?
N2 C9 1.298(5) . ?
C2 C3 1.378(6) . ?
C2 O10 1.364(5) . ?
Mo3 N3 2.317(4) . ?
Mo3 O12 1.978(3) . ?
Mo3 O14 1.905(3) . ?
Mo3 O15 1.712(3) . ?
Mo3 O16 1.710(3) . ?
Mo3 O19 2.255(3) . ?
S3 O19 1.530(3) . ?
S3 C37 1.781(5) . ?
S3 C38 1.771(5) . ?
N3 N4 1.404(5) . ?
N3 C28 1.303(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(7) . ?
Mo4 N4 2.343(4) . ?
Mo4 O13 1.985(3) . ?
Mo4 O14 1.909(3) . ?
Mo4 O17 1.706(3) . ?
Mo4 O18 1.695(3) . ?
Mo4 O20 2.259(3) . ?
S4 O20 1.533(3) . ?
S4 C39 1.770(6) . ?
S4 C40 1.776(6) . ?
N4 C29 1.293(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.419(6) . ?
C6 C8 1.435(6) . ?
O7 C15 1.341(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 O10 1.438(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.438(6) . ?
C10 C11 1.409(6) . ?
C10 C15 1.405(6) . ?
O11 C14 1.359(5) . ?
O11 C16 1.426(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(6) . ?
O12 C21 1.343(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(6) . ?
O13 C31 1.332(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(6) . ?
C14 C15 1.409(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9490 . ?
C17 H17B 0.9001 . ?
C17 H17C 1.0495 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9490 . ?
C18 H18C 1.0779 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O21 C22 1.363(5) . ?
O21 C27 1.430(5) . ?
C21 C22 1.418(6) . ?
C21 C26 1.410(6) . ?
O22 C32 1.367(6) . ?
O22 C36 1.427(5) . ?
C22 C23 1.379(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(6) . ?
C26 C28 1.434(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.448(6) . ?
C30 C31 1.409(6) . ?
C30 C35 1.403(6) . ?
C31 C32 1.415(6) . ?
C32 C33 1.376(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.409(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.363(6) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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 N1 163.84(13) . . ?
O1 Mo1 O2 105.41(14) . . ?
O1 Mo1 O3 98.99(13) . . ?
O1 Mo1 O4 98.68(13) . . ?
O1 Mo1 O8 88.69(13) . . ?
O2 Mo1 N1 90.72(13) . . ?
O2 Mo1 O3 94.53(14) . . ?
O2 Mo1 O4 97.99(14) . . ?
O2 Mo1 O8 165.16(13) . . ?
O3 Mo1 N1 78.42(12) . . ?
O3 Mo1 O8 78.41(12) . . ?
O4 Mo1 N1 79.59(12) . . ?
O4 Mo1 O3 154.76(12) . . ?
O4 Mo1 O8 84.13(12) . . ?
O8 Mo1 N1 75.15(12) . . ?
N2 N1 Mo1 115.6(2) . . ?
C8 N1 Mo1 125.8(3) . . ?
C8 N1 N2 118.3(3) . . ?
O3 C1 C2 118.4(4) . . ?
O3 C1 C6 123.0(4) . . ?
C6 C1 C2 118.6(4) . . ?
O8 S1A C17 101.4(2) . . ?
O8 S1A C18 106.9(2) . . ?
C18 S1A C17 99.1(2) . . ?
O8 S1B C17 115.8(3) . . ?
O8 S1B C18 121.9(4) . . ?
C18 S1B C17 119.6(4) . . ?
O4 Mo2 N2 77.23(12) . . ?
O4 Mo2 O7 150.68(12) . . ?
O4 Mo2 O9 84.22(12) . . ?
O5 Mo2 N2 168.25(13) . . ?
O5 Mo2 O4 102.74(13) . . ?
O5 Mo2 O7 100.91(13) . . ?
O5 Mo2 O9 84.83(12) . . ?
O6 Mo2 N2 88.00(13) . . ?
O6 Mo2 O4 99.07(14) . . ?
O6 Mo2 O5 103.53(14) . . ?
O6 Mo2 O7 91.96(13) . . ?
O6 Mo2 O9 169.98(13) . . ?
O7 Mo2 N2 76.09(11) . . ?
O7 Mo2 O9 80.90(11) . . ?
O9 Mo2 N2 83.48(11) . . ?
O9 S2 C19 103.6(2) . . ?
O9 S2 C20 104.8(2) . . ?
C19 S2 C20 100.0(3) . . ?
N1 N2 Mo2 119.7(2) . . ?
C9 N2 N1 117.6(3) . . ?
C9 N2 Mo2 119.7(3) . . ?
C3 C2 C1 120.4(4) . . ?
O10 C2 C1 114.7(4) . . ?
O10 C2 C3 124.9(4) . . ?
C1 O3 Mo1 132.4(3) . . ?
O12 Mo3 N3 78.80(12) . . ?
O12 Mo3 O19 80.65(12) . . ?
O14 Mo3 N3 78.72(13) . . ?
O14 Mo3 O12 155.54(13) . . ?
O14 Mo3 O19 84.41(12) . . ?
O15 Mo3 N3 164.62(14) . . ?
O15 Mo3 O12 98.66(14) . . ?
O15 Mo3 O14 100.45(14) . . ?
O15 Mo3 O19 89.39(14) . . ?
O16 Mo3 N3 89.99(14) . . ?
O16 Mo3 O12 91.11(14) . . ?
O16 Mo3 O14 98.41(14) . . ?
O16 Mo3 O15 105.27(15) . . ?
O16 Mo3 O19 164.19(14) . . ?
O19 Mo3 N3 75.23(12) . . ?
O19 S3 C37 104.2(2) . . ?
O19 S3 C38 105.5(2) . . ?
C38 S3 C37 98.8(3) . . ?
N4 N3 Mo3 117.4(3) . . ?
C28 N3 Mo3 124.7(3) . . ?
C28 N3 N4 117.3(4) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
Mo2 O4 Mo1 146.18(17) . . ?
O13 Mo4 N4 77.54(13) . . ?
O13 Mo4 O20 78.54(13) . . ?
O14 Mo4 N4 77.66(13) . . ?
O14 Mo4 O13 152.67(13) . . ?
O14 Mo4 O20 84.95(13) . . ?
O17 Mo4 N4 165.22(15) . . ?
O17 Mo4 O13 100.61(15) . . ?
O17 Mo4 O14 100.42(15) . . ?
O17 Mo4 O20 88.00(15) . . ?
O18 Mo4 N4 89.75(15) . . ?
O18 Mo4 O13 91.38(15) . . ?
O18 Mo4 O14 99.82(15) . . ?
O18 Mo4 O17 104.98(17) . . ?
O18 Mo4 O20 164.95(15) . . ?
O20 Mo4 N4 77.25(13) . . ?
O20 S4 C39 106.3(3) . . ?
O20 S4 C40 102.3(3) . . ?
C39 S4 C40 98.1(3) . . ?
N3 N4 Mo4 118.3(3) . . ?
C29 N4 N3 117.3(4) . . ?
C29 N4 Mo4 123.1(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.8(4) . . ?
C1 C6 C8 122.8(4) . . ?
C5 C6 C8 117.5(4) . . ?
C15 O7 Mo2 118.8(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O10 C7 H7A 109.5 . . ?
O10 C7 H7B 109.5 . . ?
O10 C7 H7C 109.5 . . ?
S1A O8 Mo1 137.42(19) . . ?
S1B O8 Mo1 129.1(2) . . ?
N1 C8 C6 124.4(4) . . ?
N1 C8 H8 117.8 . . ?
C6 C8 H8 117.8 . . ?
S2 O9 Mo2 130.75(18) . . ?
N2 C9 H9 118.4 . . ?
N2 C9 C10 123.1(4) . . ?
C10 C9 H9 118.4 . . ?
C2 O10 C7 116.1(3) . . ?
C11 C10 C9 117.6(4) . . ?
C15 C10 C9 122.4(4) . . ?
C15 C10 C11 119.9(4) . . ?
C14 O11 C16 115.6(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C21 O12 Mo3 129.6(3) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C31 O13 Mo4 127.7(3) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
Mo3 O14 Mo4 145.45(18) . . ?
O11 C14 C13 125.2(4) . . ?
O11 C14 C15 115.3(4) . . ?
C13 C14 C15 119.4(4) . . ?
O7 C15 C10 121.7(4) . . ?
O7 C15 C14 119.1(4) . . ?
C10 C15 C14 119.2(4) . . ?
O11 C16 H16A 109.5 . . ?
O11 C16 H16B 109.5 . . ?
O11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S1A C17 H17A 103.9 . . ?
S1A C17 H17B 112.9 . . ?
S1A C17 H17C 117.6 . . ?
S1B C17 H17A 115.0 . . ?
S1B C17 H17B 94.0 . . ?
S1B C17 H17C 124.3 . . ?
H17A C17 H17B 118.8 . . ?
H17A C17 H17C 105.0 . . ?
H17B C17 H17C 99.1 . . ?
S1A C18 H18A 95.0 . . ?
S1A C18 H18B 109.3 . . ?
S1A C18 H18C 105.2 . . ?
S1B C18 H18A 105.2 . . ?
S1B C18 H18B 113.2 . . ?
S1B C18 H18C 86.5 . . ?
H18A C18 H18B 126.6 . . ?
H18A C18 H18C 106.7 . . ?
H18B C18 H18C 111.2 . . ?
S3 O19 Mo3 118.98(18) . . ?
S2 C19 H19A 109.5 . . ?
S2 C19 H19B 109.5 . . ?
S2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S4 O20 Mo4 120.5(2) . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 O21 C27 116.4(3) . . ?
O12 C21 C22 118.3(4) . . ?
O12 C21 C26 123.1(4) . . ?
C26 C21 C22 118.5(4) . . ?
C32 O22 C36 116.2(4) . . ?
O21 C22 C21 115.2(4) . . ?
O21 C22 C23 124.3(4) . . ?
C23 C22 C21 120.5(4) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C28 122.9(4) . . ?
C25 C26 C21 119.5(4) . . ?
C25 C26 C28 117.6(4) . . ?
O21 C27 H27A 109.5 . . ?
O21 C27 H27B 109.5 . . ?
O21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C26 124.0(4) . . ?
N3 C28 H28 118.0 . . ?
C26 C28 H28 118.0 . . ?
N4 C29 H29 118.1 . . ?
N4 C29 C30 123.8(4) . . ?
C30 C29 H29 118.1 . . ?
C31 C30 C29 121.9(4) . . ?
C35 C30 C29 117.6(4) . . ?
C35 C30 C31 120.3(4) . . ?
O13 C31 C30 123.7(4) . . ?
O13 C31 C32 118.3(4) . . ?
C30 C31 C32 117.9(4) . . ?
O22 C32 C31 114.2(4) . . ?
O22 C32 C33 124.9(4) . . ?
C33 C32 C31 120.9(4) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
O22 C36 H36A 109.5 . . ?
O22 C36 H36B 109.5 . . ?
O22 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S3 C37 H37A 109.5 . . ?
S3 C37 H37B 109.5 . . ?
S3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S3 C38 H38A 109.5 . . ?
S3 C38 H38B 109.5 . . ?
S3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
S4 C39 H39A 109.5 . . ?
S4 C39 H39B 109.5 . . ?
S4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S4 C40 H40A 109.5 . . ?
S4 C40 H40B 109.5 . . ?
S4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Mo1 N1 N2 Mo2 -13.6(3) . . . . ?
Mo1 N1 N2 C9 146.7(3) . . . . ?
Mo1 N1 C8 C6 -10.9(6) . . . . ?
N1 N2 C9 C10 -176.4(4) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C1 C2 O10 C7 170.0(4) . . . . ?
C1 C6 C8 N1 -7.1(7) . . . . ?
Mo2 N2 C9 C10 -16.1(6) . . . . ?
Mo2 O7 C15 C10 58.4(5) . . . . ?
Mo2 O7 C15 C14 -120.4(4) . . . . ?
N2 N1 C8 C6 176.8(4) . . . . ?
N2 Mo2 O4 Mo1 -10.7(3) . . . . ?
N2 C9 C10 C11 161.2(4) . . . . ?
N2 C9 C10 C15 -14.8(7) . . . . ?
C2 C1 O3 Mo1 -141.9(3) . . . . ?
C2 C1 C6 C5 -3.1(6) . . . . ?
C2 C1 C6 C8 178.0(4) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
O3 C1 C2 C3 -177.2(4) . . . . ?
O3 C1 C2 O10 0.3(6) . . . . ?
O3 C1 C6 C5 175.6(4) . . . . ?
O3 C1 C6 C8 -3.3(7) . . . . ?
Mo3 N3 N4 Mo4 19.0(4) . . . . ?
Mo3 N3 N4 C29 -148.1(3) . . . . ?
Mo3 N3 C28 C26 15.5(6) . . . . ?
Mo3 O12 C21 C22 142.2(3) . . . . ?
Mo3 O12 C21 C26 -41.2(6) . . . . ?
N3 N4 C29 C30 -175.0(4) . . . . ?
C3 C2 O10 C7 -12.6(6) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
Mo4 N4 C29 C30 18.5(6) . . . . ?
Mo4 O13 C31 C30 -43.4(6) . . . . ?
Mo4 O13 C31 C32 139.3(3) . . . . ?
N4 N3 C28 C26 -173.5(4) . . . . ?
N4 C29 C30 C31 9.0(7) . . . . ?
N4 C29 C30 C35 -176.4(4) . . . . ?
C4 C5 C6 C1 2.5(7) . . . . ?
C4 C5 C6 C8 -178.5(4) . . . . ?
C5 C6 C8 N1 174.0(4) . . . . ?
O5 Mo2 O4 Mo1 157.3(3) . . . . ?
O6 Mo2 O4 Mo1 -96.5(3) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
C6 C1 C2 O10 179.0(4) . . . . ?
C6 C1 O3 Mo1 39.3(6) . . . . ?
O7 Mo2 O4 Mo1 14.3(5) . . . . ?
C8 N1 N2 Mo2 159.5(3) . . . . ?
C8 N1 N2 C9 -40.2(5) . . . . ?
O9 Mo2 O4 Mo1 73.9(3) . . . . ?
C9 C10 C11 C12 -173.6(4) . . . . ?
C9 C10 C15 O7 -3.0(7) . . . . ?
C9 C10 C15 C14 175.9(4) . . . . ?
O10 C2 C3 C4 -176.5(4) . . . . ?
C10 C11 C12 C13 -2.0(7) . . . . ?
O11 C14 C15 O7 -1.1(6) . . . . ?
O11 C14 C15 C10 -180.0(4) . . . . ?
C11 C10 C15 O7 -178.9(4) . . . . ?
C11 C10 C15 C14 0.0(7) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
O12 C21 C22 O21 -6.6(6) . . . . ?
O12 C21 C22 C23 173.2(4) . . . . ?
O12 C21 C26 C25 -173.7(4) . . . . ?
O12 C21 C26 C28 2.8(6) . . . . ?
C12 C13 C14 O11 -179.7(4) . . . . ?
C12 C13 C14 C15 3.4(7) . . . . ?
O13 C31 C32 O22 -5.1(6) . . . . ?
O13 C31 C32 C33 175.8(4) . . . . ?
C13 C14 C15 O7 176.0(4) . . . . ?
C13 C14 C15 C10 -2.9(7) . . . . ?
C15 C10 C11 C12 2.5(7) . . . . ?
C16 O11 C14 C13 -5.4(7) . . . . ?
C16 O11 C14 C15 171.5(4) . . . . ?
C17 S1A O8 Mo1 -131.8(3) . . . . ?
C17 S1B O8 Mo1 -138.3(3) . . . . ?
C18 S1A O8 Mo1 -28.5(4) . . . . ?
C18 S1B O8 Mo1 22.8(4) . . . . ?
C19 S2 O9 Mo2 149.2(3) . . . . ?
C20 S2 O9 Mo2 -106.5(3) . . . . ?
O21 C22 C23 C24 -178.7(4) . . . . ?
C21 C22 C23 C24 1.4(7) . . . . ?
C21 C26 C28 N3 6.4(7) . . . . ?
O22 C32 C33 C34 -178.8(4) . . . . ?
C22 C21 C26 C25 2.9(6) . . . . ?
C22 C21 C26 C28 179.4(4) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C23 C24 C25 C26 -1.8(7) . . . . ?
C24 C25 C26 C21 -0.2(6) . . . . ?
C24 C25 C26 C28 -176.9(4) . . . . ?
C25 C26 C28 N3 -177.0(4) . . . . ?
C26 C21 C22 O21 176.7(4) . . . . ?
C26 C21 C22 C23 -3.5(6) . . . . ?
C27 O21 C22 C21 -168.1(4) . . . . ?
C27 O21 C22 C23 12.1(6) . . . . ?
C28 N3 N4 Mo4 -152.7(3) . . . . ?
C28 N3 N4 C29 40.2(5) . . . . ?
C29 C30 C31 O13 -0.7(7) . . . . ?
C29 C30 C31 C32 176.6(4) . . . . ?
C29 C30 C35 C34 -176.0(4) . . . . ?
C30 C31 C32 O22 177.5(4) . . . . ?
C30 C31 C32 C33 -1.6(6) . . . . ?
C31 C30 C35 C34 -1.3(7) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C32 C33 C34 C35 0.7(7) . . . . ?
C33 C34 C35 C30 -0.1(7) . . . . ?
C35 C30 C31 O13 -175.1(4) . . . . ?
C35 C30 C31 C32 2.2(6) . . . . ?
C36 O22 C32 C31 170.0(4) . . . . ?
C36 O22 C32 C33 -10.9(6) . . . . ?
C37 S3 O19 Mo3 149.3(3) . . . . ?
C38 S3 O19 Mo3 -107.2(3) . . . . ?
C39 S4 O20 Mo4 -114.7(3) . . . . ?
C40 S4 O20 Mo4 142.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
