# 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 2023

####################################################################### 
# 
# 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_compound2a
_database_code_depnum_ccdc_archive 'CCDC 2214330'
loop_
_audit_author_name
_audit_author_address
'Fernando Avecilla'
;University of Coruna
Spain
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51.50 H54 Mo3 N12 O17 S3'
_chemical_formula_weight         1497.06

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'
Mo Mo -1.6832 0.6857 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5020(4)
_cell_length_b                   14.2994(7)
_cell_length_c                   27.4007(14)
_cell_angle_alpha                79.434(2)
_cell_angle_beta                 83.469(2)
_cell_angle_gamma                78.638(2)
_cell_volume                     3200.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    88028
_cell_measurement_theta_min      4.551
_cell_measurement_theta_max      38.656

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1518
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8404
_exptl_absorpt_correction_T_max  0.9493
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus 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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            81080
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         26.57
_reflns_number_total             13289
_reflns_number_gt                7027
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1861P)²+4.8186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13289
_refine_ls_number_parameters     880
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.1005
_refine_ls_wR_factor_ref         0.3282
_refine_ls_wR_factor_gt          0.2785
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.050
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.61548(12) 0.85347(5) 0.76141(3) 0.0615(3) Uani 1 1 d . . .
O1 O 0.4205(9) 0.9038(5) 0.7722(3) 0.078(2) Uani 1 1 d . . .
N1 N 0.5318(10) 0.7311(5) 0.6879(3) 0.0564(19) Uani 1 1 d . . .
C1 C 0.5219(12) 0.5807(6) 0.7441(3) 0.055(2) Uani 1 1 d . . .
O1W O 0.4182(8) 0.3256(4) 0.5755(2) 0.0605(16) Uani 1 1 d . . .
O1M O 1.169(2) 0.5579(15) 0.8418(7) 0.107(6) Uani 0.50 1 d P . .
C1M C 1.199(2) 0.5399(13) 0.8891(7) 0.059(5) Uani 0.50 1 d P . .
H1M1 H 1.2077 0.5990 0.8997 0.088 Uiso 0.50 1 calc PR . .
H1M2 H 1.2990 0.4950 0.8931 0.088 Uiso 0.50 1 calc PR . .
H1M3 H 1.1138 0.5125 0.9089 0.088 Uiso 0.50 1 calc PR . .
S1A S 0.5720(7) 0.6244(3) 0.56514(17) 0.065(2) Uani 0.525(9) 1 d PD A 1
S1B S 0.7343(9) 0.6131(4) 0.5394(3) 0.089(3) Uani 0.475(9) 1 d PD A 2
C1S C 0.6489(17) 0.4986(8) 0.5637(5) 0.097(4) Uani 1 1 d D . .
O1S O 0.5547(17) 0.6801(7) 0.5158(3) 0.169(6) Uani 1 1 d D . .
Mo2 Mo 0.6913(2) 0.31909(10) 0.94502(5) 0.1247(6) Uani 1 1 d . B .
S2 S 0.9612(4) 0.7102(2) 0.76373(14) 0.0964(11) Uani 1 1 d . . .
O2 O 0.7013(10) 0.8470(5) 0.8151(3) 0.081(2) Uani 1 1 d . . .
N2 N 0.5597(9) 0.8256(5) 0.6864(3) 0.0532(18) Uani 1 1 d . . .
O2S O 0.8609(9) 0.7893(5) 0.7283(3) 0.076(2) Uani 1 1 d . . .
C2 C 0.5649(12) 0.5232(6) 0.7891(4) 0.059(2) Uani 1 1 d . . .
H2 H 0.6142 0.5476 0.8114 0.071 Uiso 1 1 calc R . .
C2S C 0.735(2) 0.6566(16) 0.5958(9) 0.33(3) Uani 1 1 d D . .
O3S O 0.9104(13) 0.2762(9) 0.8968(5) 0.152(5) Uani 1 1 d . . .
Mo3 Mo 0.18006(11) 0.41332(5) 0.60152(3) 0.0615(3) Uani 1 1 d . . .
O3 O 0.5970(9) 0.7153(4) 0.7696(2) 0.0648(17) Uani 1 1 d . . .
N3 N 0.5775(10) 1.1404(5) 0.6173(3) 0.0560(19) Uani 1 1 d . . .
C3 C 0.5342(12) 0.4295(6) 0.8005(4) 0.060(2) Uani 1 1 d . . .
C3S C 1.0049(19) 0.6118(8) 0.7319(7) 0.124(6) Uani 1 1 d . . .
H3S1 H 0.9064 0.5941 0.7260 0.187 Uiso 1 1 calc R . .
H3S2 H 1.0681 0.5581 0.7516 0.187 Uiso 1 1 calc R . .
H3S3 H 1.0642 0.6291 0.7007 0.187 Uiso 1 1 calc R . .
N4 N 0.6362(10) 1.1095(5) 0.6631(3) 0.0568(19) Uani 1 1 d . . .
O4 O 0.6858(8) 0.9684(4) 0.7209(2) 0.0603(16) Uani 1 1 d . . .
C4 C 0.4628(12) 0.3930(6) 0.7672(4) 0.063(3) Uani 1 1 d . . .
H4 H 0.4438 0.3299 0.7747 0.075 Uiso 1 1 calc R . .
C4S C 1.1486(14) 0.7455(9) 0.7583(5) 0.096(4) Uani 1 1 d . . .
H4S1 H 1.1855 0.7588 0.7237 0.144 Uiso 1 1 calc R . .
H4S2 H 1.2243 0.6944 0.7752 0.144 Uiso 1 1 calc R . .
H4S3 H 1.1390 0.8026 0.7729 0.144 Uiso 1 1 calc R . .
O3W O 1.430(4) 0.6590(19) 0.9102(8) 0.072(8) Uani 0.25 1 d P . .
S3A S 1.0150(4) 0.3587(5) 0.8870(2) 0.101(3) Uani 0.623(11) 1 d PDU B 1
C5SA C 1.161(3) 0.324(2) 0.9277(10) 0.144(11) Uani 0.623(11) 1 d PDU B 1
H5S1 H 1.1143 0.2985 0.9598 0.216 Uiso 0.623(11) 1 calc PR B 1
H5S2 H 1.2077 0.3781 0.9302 0.216 Uiso 0.623(11) 1 calc PR B 1
H5S3 H 1.2424 0.2743 0.9159 0.216 Uiso 0.623(11) 1 calc PR B 1
C6SA C 1.109(3) 0.347(2) 0.8298(6) 0.136(10) Uani 0.623(11) 1 d PDU B 1
H6S1 H 1.1558 0.2799 0.8293 0.204 Uiso 0.623(11) 1 calc PR B 1
H6S2 H 1.1920 0.3851 0.8226 0.204 Uiso 0.623(11) 1 calc PR B 1
H6S3 H 1.0321 0.3679 0.8051 0.204 Uiso 0.623(11) 1 calc PR B 1
S3B S 1.0986(7) 0.2726(3) 0.8636(5) 0.126(5) Uani 0.377(11) 1 d PDU B 2
C5SB C 1.187(6) 0.262(4) 0.9174(13) 0.136(16) Uani 0.377(11) 1 d PDU B 2
C6SB C 1.023(7) 0.3881(19) 0.838(2) 0.18(2) Uani 0.377(11) 1 d PDU B 2
N5 N 0.5665(12) 0.2756(6) 0.8519(3) 0.075(2) Uani 1 1 d . B .
C5 C 0.4190(11) 0.4503(5) 0.7223(3) 0.052(2) Uani 1 1 d . . .
O5 O 0.7927(19) 0.3970(9) 0.9644(4) 0.177(6) Uani 1 1 d . . .
C6 C 0.4531(11) 0.5435(6) 0.7101(3) 0.055(2) Uani 1 1 d . . .
H6 H 0.4297 0.5807 0.6794 0.066 Uiso 1 1 calc R . .
N6 N 0.6225(13) 0.2242(6) 0.8979(3) 0.082(3) Uani 1 1 d . . .
O6 O 0.4991(13) 0.3347(7) 0.9769(3) 0.116(3) Uani 1 1 d . . .
C7 C 0.5515(12) 0.6817(6) 0.7330(3) 0.054(2) Uani 1 1 d . . .
O7 O 0.7778(13) 0.1955(8) 0.9852(4) 0.129(4) Uani 1 1 d . . .
N7 N 0.7556(15) -0.0524(9) 1.0137(4) 0.110(4) Uani 1 1 d . B .
O8 O 0.6369(12) 0.4026(5) 0.8799(3) 0.100(3) Uani 1 1 d . . .
C8 C 0.5330(12) 0.8859(6) 0.6451(3) 0.055(2) Uani 1 1 d . . .
N8 N 0.7937(14) 0.0359(10) 1.0223(4) 0.111(4) Uani 1 1 d . . .
O9 O 0.0052(10) 0.4684(4) 0.6300(3) 0.081(2) Uani 1 1 d . . .
N9 N 0.3004(9) 0.3247(5) 0.7042(3) 0.0547(19) Uani 1 1 d . . .
C9 C 0.4721(13) 0.8580(6) 0.6018(4) 0.067(3) Uani 1 1 d . . .
H9A H 0.4574 0.7919 0.6099 0.100 Uiso 1 1 calc R . .
H9B H 0.5487 0.8651 0.5734 0.100 Uiso 1 1 calc R . .
H9C H 0.3711 0.8991 0.5942 0.100 Uiso 1 1 calc R . .
O10 O 0.2137(9) 0.4899(4) 0.5478(2) 0.0676(18) Uani 1 1 d . . .
N10 N 0.2309(10) 0.2946(5) 0.6678(3) 0.0568(19) Uani 1 1 d . . .
C10 C 0.5634(11) 0.9825(5) 0.6415(3) 0.050(2) Uani 1 1 d . . .
O11 O 0.3202(8) 0.4569(4) 0.6423(2) 0.0608(17) Uani 1 1 d . . .
N11 N 0.0334(11) 0.0753(5) 0.5981(3) 0.065(2) Uani 1 1 d . . .
C11 C 0.5358(12) 1.0654(6) 0.6035(3) 0.057(2) Uani 1 1 d . . .
O12 O 0.0969(9) 0.3139(4) 0.5760(3) 0.0716(19) Uani 1 1 d . . .
N12 N 0.0335(10) 0.1661(5) 0.5710(3) 0.066(2) Uani 1 1 d . . .
C12 C 0.4677(14) 1.0773(7) 0.5553(3) 0.069(3) Uani 1 1 d . . .
H12A H 0.4501 1.1445 0.5406 0.104 Uiso 1 1 calc R . .
H12B H 0.3673 1.0545 0.5602 0.104 Uiso 1 1 calc R . .
H12C H 0.5414 1.0407 0.5335 0.104 Uiso 1 1 calc R . .
C13 C 0.6326(11) 1.0140(6) 0.6788(3) 0.051(2) Uani 1 1 d . . .
C14 C 0.7014(11) 1.1751(6) 0.6855(4) 0.058(2) Uani 1 1 d . . .
C15 C 0.7241(12) 1.2608(6) 0.6579(4) 0.067(3) Uani 1 1 d . . .
H15 H 0.6993 1.2752 0.6248 0.080 Uiso 1 1 calc R . .
C16 C 0.7841(12) 1.3277(7) 0.6783(5) 0.070(3) Uani 1 1 d . . .
H16 H 0.7953 1.3876 0.6597 0.084 Uiso 1 1 calc R . .
C17 C 0.8253(13) 1.3043(7) 0.7253(6) 0.085(4) Uani 1 1 d . . .
H17 H 0.8741 1.3465 0.7380 0.103 Uiso 1 1 calc R . .
C18 C 0.7978(15) 1.2189(7) 0.7559(5) 0.082(3) Uani 1 1 d . . .
H18 H 0.8207 1.2059 0.7891 0.099 Uiso 1 1 calc R . .
C19 C 0.7346(13) 1.1530(7) 0.7350(4) 0.071(3) Uani 1 1 d . . .
H19 H 0.7152 1.0951 0.7542 0.085 Uiso 1 1 calc R . .
C20 C 0.5800(15) 0.3662(7) 0.8479(4) 0.076(3) Uani 1 1 d . B .
C21 C 0.6195(14) 0.1308(8) 0.9051(5) 0.079(3) Uani 1 1 d . B .
C22 C 0.5545(17) 0.0831(7) 0.8706(5) 0.094(4) Uani 1 1 d . . .
H22A H 0.5391 0.1263 0.8396 0.141 Uiso 1 1 calc R B .
H22B H 0.4533 0.0664 0.8849 0.141 Uiso 1 1 calc R . .
H22C H 0.6288 0.0255 0.8649 0.141 Uiso 1 1 calc R . .
C23 C 0.6796(17) 0.0745(9) 0.9502(5) 0.095(4) Uani 1 1 d . . .
C24 C 0.6829(17) -0.0297(10) 0.9694(5) 0.099(4) Uani 1 1 d . B .
C25 C 0.627(2) -0.1030(9) 0.9531(5) 0.116(5) Uani 1 1 d . . .
H25A H 0.6796 -0.1647 0.9693 0.174 Uiso 1 1 calc R B .
H25B H 0.6500 -0.0983 0.9177 0.174 Uiso 1 1 calc R . .
H25C H 0.5129 -0.0965 0.9611 0.174 Uiso 1 1 calc R . .
C26 C 0.7509(18) 0.1081(10) 0.9849(5) 0.100(4) Uani 1 1 d . B .
C27 C 0.8635(8) 0.0381(10) 1.0670(5) 0.135(7) Uani 1 1 d D B .
C28A C 0.871(3) -0.037(4) 1.1019(14) 0.168(14) Uani 0.42(3) 1 d PDU B 1
H28A H 0.8327 -0.0908 1.0976 0.202 Uiso 0.42(3) 1 calc PR B 1
C29A C 0.931(3) -0.035(4) 1.143(2) 0.178(14) Uani 0.42(3) 1 d PDU B 1
H29A H 0.9328 -0.0913 1.1661 0.214 Uiso 0.42(3) 1 calc PR B 1
C31A C 0.978(4) 0.102(3) 1.1199(11) 0.259(19) Uani 0.42(3) 1 d PDU B 1
H31A H 1.0168 0.1557 1.1244 0.311 Uiso 0.42(3) 1 calc PR B 1
C32A C 0.920(4) 0.108(4) 1.0779(19) 0.255(19) Uani 0.42(3) 1 d PDU B 1
H32A H 0.9195 0.1640 1.0548 0.306 Uiso 0.42(3) 1 calc PR B 1
C28B C 0.936(2) -0.055(3) 1.0916(13) 0.161(12) Uani 0.58(3) 1 d PDU B 2
H28B H 0.9406 -0.1107 1.0784 0.194 Uiso 0.58(3) 1 calc PR B 2
C29B C 0.999(3) -0.056(3) 1.1372(12) 0.169(13) Uani 0.58(3) 1 d PDU B 2
H29B H 1.0481 -0.1141 1.1549 0.202 Uiso 0.58(3) 1 calc PR B 2
C31B C 0.918(3) 0.123(3) 1.1318(12) 0.275(19) Uani 0.58(3) 1 d PDU B 2
H31B H 0.9134 0.1792 1.1449 0.330 Uiso 0.58(3) 1 calc PR B 2
C32B C 0.855(4) 0.124(3) 1.0862(14) 0.274(19) Uani 0.58(3) 1 d PDU B 2
H32B H 0.8063 0.1823 1.0685 0.329 Uiso 0.58(3) 1 calc PR B 2
C30 C 0.990(2) 0.0310(14) 1.1562(5) 0.149(8) Uani 1 1 d D . .
H30 H 1.0327 0.0283 1.1863 0.178 Uiso 1 1 calc R B 1
C33 C 0.3401(12) 0.4074(6) 0.6878(3) 0.056(2) Uani 1 1 d . . .
C34 C 0.2013(12) 0.2059(6) 0.6773(3) 0.056(2) Uani 1 1 d . . .
C35 C 0.2427(13) 0.1422(6) 0.7264(4) 0.065(3) Uani 1 1 d . . .
H35A H 0.3147 0.1695 0.7419 0.098 Uiso 1 1 calc R . .
H35B H 0.2935 0.0787 0.7205 0.098 Uiso 1 1 calc R . .
H35C H 0.1460 0.1381 0.7478 0.098 Uiso 1 1 calc R . .
C36 C 0.1327(12) 0.1710(6) 0.6423(4) 0.059(2) Uani 1 1 d . . .
C37 C 0.0932(12) 0.0779(6) 0.6399(4) 0.063(3) Uani 1 1 d . . .
C38 C 0.0987(13) -0.0105(6) 0.6796(4) 0.064(3) Uani 1 1 d . . .
H38A H 0.0326 0.0059 0.7087 0.096 Uiso 1 1 calc R . .
H38B H 0.2077 -0.0342 0.6879 0.096 Uiso 1 1 calc R . .
H38C H 0.0594 -0.0597 0.6674 0.096 Uiso 1 1 calc R . .
C39 C 0.0894(13) 0.2239(5) 0.5960(4) 0.060(2) Uani 1 1 d . . .
C40 C -0.0026(13) 0.1812(6) 0.5195(4) 0.069(3) Uani 1 1 d . . .
C41 C -0.1022(16) 0.2661(7) 0.5002(5) 0.090(4) Uani 1 1 d . . .
H41 H -0.1454 0.3130 0.5199 0.108 Uiso 1 1 calc R . .
C42 C -0.1347(19) 0.2786(8) 0.4514(6) 0.116(6) Uani 1 1 d . . .
H42 H -0.2001 0.3354 0.4379 0.139 Uiso 1 1 calc R . .
C43 C -0.0738(18) 0.2101(8) 0.4219(5) 0.104(5) Uani 1 1 d . . .
H43 H -0.0958 0.2200 0.3886 0.125 Uiso 1 1 calc R . .
C44 C 0.0229(18) 0.1245(8) 0.4434(5) 0.093(4) Uani 1 1 d . . .
H44 H 0.0613 0.0758 0.4244 0.112 Uiso 1 1 calc R . .
C45 C 0.0611(13) 0.1112(6) 0.4907(4) 0.069(3) Uani 1 1 d . . .
H45 H 0.1296 0.0555 0.5039 0.082 Uiso 1 1 calc R . .


_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 1.689(7) . ?
Mo1 O2 1.696(6) . ?
Mo1 O4 1.964(6) . ?
Mo1 O3 1.982(6) . ?
Mo1 O2S 2.267(8) . ?
Mo1 N2 2.282(7) . ?
N1 C7 1.317(11) . ?
N1 N2 1.410(9) . ?
C1 C6 1.384(12) . ?
C1 C2 1.394(12) . ?
C1 C7 1.486(11) . ?
O1W Mo3 2.275(7) . ?
O1M C1M 1.32(2) . ?
C1M H1M1 0.9600 . ?
C1M H1M2 0.9600 . ?
C1M H1M3 0.9600 . ?
S1A O1S 1.445(10) . ?
S1A C1S 1.796(12) . ?
S1A C2S 1.872(15) . ?
S1B O1S 1.757(13) . ?
S1B C2S 1.772(19) . ?
S1B C1S 1.901(12) . ?
Mo2 O5 1.722(10) . ?
Mo2 O6 1.757(11) . ?
Mo2 O7 1.957(9) . ?
Mo2 O8 2.003(7) . ?
Mo2 O3S 2.210(14) . ?
Mo2 N6 2.230(10) . ?
S2 O2S 1.535(7) . ?
S2 C3S 1.745(14) . ?
S2 C4S 1.746(13) . ?
N2 C8 1.303(11) . ?
C2 C3 1.388(12) . ?
C2 H2 0.9300 . ?
O3S S3A 1.581(12) . ?
O3S S3B 1.745(14) . ?
Mo3 O10 1.699(6) . ?
Mo3 O9 1.714(8) . ?
Mo3 O12 1.971(6) . ?
Mo3 O11 1.977(6) . ?
Mo3 N10 2.263(7) . ?
O3 C7 1.313(10) . ?
N3 C11 1.322(11) . ?
N3 N4 1.369(10) . ?
C3 C4 1.379(13) . ?
C3 C20 1.484(13) . ?
C3S H3S1 0.9600 . ?
C3S H3S2 0.9600 . ?
C3S H3S3 0.9600 . ?
N4 C13 1.360(10) . ?
N4 C14 1.434(11) . ?
O4 C13 1.298(10) . ?
C4 C5 1.393(13) . ?
C4 H4 0.9300 . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 0.9600 . ?
S3A C5SA 1.7000(2) . ?
S3A C6SA 1.7000(2) . ?
C5SA H5S1 0.9600 . ?
C5SA H5S2 0.9600 . ?
C5SA H5S3 0.9600 . ?
C6SA H6S1 0.9600 . ?
C6SA H6S2 0.9600 . ?
C6SA H6S3 0.9600 . ?
S3B C5SB 1.7000(3) . ?
S3B C6SB 1.7000(3) . ?
N5 C20 1.307(12) . ?
N5 N6 1.421(11) . ?
C5 C6 1.392(11) . ?
C5 C33 1.496(12) . ?
C6 H6 0.9300 . ?
N6 C21 1.318(13) . ?
O7 C26 1.317(17) . ?
N7 C24 1.381(18) . ?
N7 N8 1.429(18) . ?
O8 C20 1.279(13) . ?
C8 C10 1.438(11) . ?
C8 C9 1.494(13) . ?
N8 C26 1.340(14) . ?
N8 C27 1.428(18) . ?
N9 C33 1.282(11) . ?
N9 N10 1.386(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N10 C34 1.314(10) . ?
C10 C13 1.415(12) . ?
C10 C11 1.428(11) . ?
O11 C33 1.325(11) . ?
N11 C37 1.316(13) . ?
N11 N12 1.371(10) . ?
C11 C12 1.471(13) . ?
O12 C39 1.313(9) . ?
N12 C39 1.346(12) . ?
N12 C40 1.449(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C15 1.354(12) . ?
C14 C19 1.381(14) . ?
C15 C16 1.395(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.339(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(14) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C23 1.431(16) . ?
C21 C22 1.473(17) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C26 1.38(2) . ?
C23 C24 1.482(17) . ?
C24 C25 1.39(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C32A 1.28(3) . ?
C27 C28A 1.29(3) . ?
C27 C32B 1.41(2) . ?
C27 C28B 1.42(3) . ?
C28A C29A 1.29(3) . ?
C28A H28A 0.9300 . ?
C29A C30 1.28(3) . ?
C29A H29A 0.9300 . ?
C31A C30 1.28(3) . ?
C31A C32A 1.28(3) . ?
C31A H31A 0.9300 . ?
C32A H32A 0.9300 . ?
C28B C29B 1.41(2) . ?
C28B H28B 0.9300 . ?
C29B C30 1.42(3) . ?
C29B H29B 0.9300 . ?
C31B C32B 1.41(2) . ?
C31B C30 1.42(3) . ?
C31B H31B 0.9300 . ?
C32B H32B 0.9300 . ?
C30 H30 0.9300 . ?
C34 C36 1.389(13) . ?
C34 C35 1.515(13) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C39 1.400(13) . ?
C36 C37 1.449(11) . ?
C37 C38 1.505(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C45 1.376(14) . ?
C40 C41 1.390(14) . ?
C41 C42 1.369(18) . ?
C41 H41 0.9300 . ?
C42 C43 1.371(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.403(16) . ?
C43 H43 0.9300 . ?
C44 C45 1.344(15) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?

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 105.6(4) . . ?
O1 Mo1 O4 97.2(3) . . ?
O2 Mo1 O4 101.4(3) . . ?
O1 Mo1 O3 100.3(3) . . ?
O2 Mo1 O3 97.3(3) . . ?
O4 Mo1 O3 149.9(3) . . ?
O1 Mo1 O2S 166.4(3) . . ?
O2 Mo1 O2S 87.9(3) . . ?
O4 Mo1 O2S 78.3(3) . . ?
O3 Mo1 O2S 79.0(3) . . ?
O1 Mo1 N2 89.5(3) . . ?
O2 Mo1 N2 163.3(3) . . ?
O4 Mo1 N2 83.2(2) . . ?
O3 Mo1 N2 72.7(2) . . ?
O2S Mo1 N2 77.3(3) . . ?
C7 N1 N2 109.2(7) . . ?
C6 C1 C2 120.2(8) . . ?
C6 C1 C7 120.7(8) . . ?
C2 C1 C7 119.1(8) . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
O1S S1A C1S 112.2(6) . . ?
O1S S1A C2S 111.4(10) . . ?
C1S S1A C2S 100.5(9) . . ?
O1S S1B C2S 102.5(8) . . ?
O1S S1B C1S 94.9(7) . . ?
C2S S1B C1S 100.3(9) . . ?
S1A C1S S1B 46.8(4) . . ?
S1A O1S S1B 53.6(5) . . ?
O5 Mo2 O6 105.9(7) . . ?
O5 Mo2 O7 101.7(5) . . ?
O6 Mo2 O7 96.7(5) . . ?
O5 Mo2 O8 96.1(4) . . ?
O6 Mo2 O8 98.8(4) . . ?
O7 Mo2 O8 152.1(5) . . ?
O5 Mo2 O3S 87.3(7) . . ?
O6 Mo2 O3S 166.7(5) . . ?
O7 Mo2 O3S 80.8(4) . . ?
O8 Mo2 O3S 78.8(4) . . ?
O5 Mo2 N6 160.4(6) . . ?
O6 Mo2 N6 92.2(4) . . ?
O7 Mo2 N6 83.2(4) . . ?
O8 Mo2 N6 73.3(3) . . ?
O3S Mo2 N6 74.6(5) . . ?
O2S S2 C3S 103.6(6) . . ?
O2S S2 C4S 104.2(5) . . ?
C3S S2 C4S 101.3(7) . . ?
C8 N2 N1 116.6(7) . . ?
C8 N2 Mo1 129.7(6) . . ?
N1 N2 Mo1 113.2(5) . . ?
S2 O2S Mo1 115.2(5) . . ?
C3 C2 C1 119.9(9) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
S1B C2S S1A 47.5(5) . . ?
S3A O3S S3B 53.7(4) . . ?
S3A O3S Mo2 109.4(8) . . ?
S3B O3S Mo2 162.8(8) . . ?
O10 Mo3 O9 105.3(3) . . ?
O10 Mo3 O12 100.7(3) . . ?
O9 Mo3 O12 99.5(3) . . ?
O10 Mo3 O11 97.5(3) . . ?
O9 Mo3 O11 94.0(3) . . ?
O12 Mo3 O11 153.5(3) . . ?
O10 Mo3 N10 159.5(3) . . ?
O9 Mo3 N10 93.7(3) . . ?
O12 Mo3 N10 83.3(3) . . ?
O11 Mo3 N10 73.1(3) . . ?
O10 Mo3 O1W 83.3(3) . . ?
O9 Mo3 O1W 171.1(3) . . ?
O12 Mo3 O1W 81.0(3) . . ?
O11 Mo3 O1W 82.2(2) . . ?
N10 Mo3 O1W 77.5(2) . . ?
C7 O3 Mo1 120.0(5) . . ?
C11 N3 N4 107.4(6) . . ?
C4 C3 C2 120.0(8) . . ?
C4 C3 C20 118.7(8) . . ?
C2 C3 C20 121.2(9) . . ?
S2 C3S H3S1 109.5 . . ?
S2 C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
S2 C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C13 N4 N3 110.9(7) . . ?
C13 N4 C14 129.6(8) . . ?
N3 N4 C14 119.2(7) . . ?
C13 O4 Mo1 126.4(6) . . ?
C3 C4 C5 120.3(8) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
S2 C4S H4S1 109.5 . . ?
S2 C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
S2 C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O3S S3A C5SA 106.3(14) . . ?
O3S S3A C6SA 102.1(11) . . ?
C5SA S3A C6SA 106.1(17) . . ?
C5SB S3B C6SB 114(3) . . ?
C5SB S3B O3S 90(2) . . ?
C6SB S3B O3S 84.5(19) . . ?
C20 N5 N6 109.0(9) . . ?
C6 C5 C4 119.8(8) . . ?
C6 C5 C33 122.2(8) . . ?
C4 C5 C33 118.0(7) . . ?
C1 C6 C5 119.7(8) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C21 N6 N5 114.2(10) . . ?
C21 N6 Mo2 132.6(8) . . ?
N5 N6 Mo2 113.2(6) . . ?
O3 C7 N1 124.5(8) . . ?
O3 C7 C1 116.7(7) . . ?
N1 C7 C1 118.8(8) . . ?
C26 O7 Mo2 129.9(9) . . ?
C24 N7 N8 105.8(10) . . ?
C20 O8 Mo2 118.5(6) . . ?
N2 C8 C10 118.4(8) . . ?
N2 C8 C9 122.2(8) . . ?
C10 C8 C9 119.3(8) . . ?
C26 N8 C27 129.4(15) . . ?
C26 N8 N7 110.7(12) . . ?
C27 N8 N7 119.8(10) . . ?
C33 N9 N10 110.3(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C34 N10 N9 116.9(7) . . ?
C34 N10 Mo3 131.0(7) . . ?
N9 N10 Mo3 112.1(5) . . ?
C13 C10 C11 104.6(7) . . ?
C13 C10 C8 123.8(8) . . ?
C11 C10 C8 131.5(8) . . ?
C33 O11 Mo3 117.2(5) . . ?
C37 N11 N12 104.3(7) . . ?
N3 C11 C10 110.3(8) . . ?
N3 C11 C12 119.5(7) . . ?
C10 C11 C12 130.2(8) . . ?
C39 O12 Mo3 130.2(6) . . ?
C39 N12 N11 112.3(8) . . ?
C39 N12 C40 129.9(8) . . ?
N11 N12 C40 117.1(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 N4 121.9(8) . . ?
O4 C13 C10 131.4(8) . . ?
N4 C13 C10 106.7(7) . . ?
C15 C14 C19 120.5(9) . . ?
C15 C14 N4 118.7(9) . . ?
C19 C14 N4 120.7(8) . . ?
C14 C15 C16 120.8(10) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.8(10) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 122.3(10) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C19 117.9(12) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
C14 C19 C18 119.4(10) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O8 C20 N5 125.7(9) . . ?
O8 C20 C3 118.2(9) . . ?
N5 C20 C3 116.1(10) . . ?
N6 C21 C23 116.8(12) . . ?
N6 C21 C22 123.9(10) . . ?
C23 C21 C22 119.2(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C21 125.8(12) . . ?
C26 C23 C24 105.5(11) . . ?
C21 C23 C24 128.8(15) . . ?
N7 C24 C25 117.7(12) . . ?
N7 C24 C23 108.1(14) . . ?
C25 C24 C23 134.2(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C26 N8 120.5(15) . . ?
O7 C26 C23 129.6(10) . . ?
N8 C26 C23 109.9(13) . . ?
C32A C27 C28A 114(5) . . ?
C32A C27 C32B 25.1(18) . . ?
C28A C27 C32B 112(3) . . ?
C32A C27 C28B 113(3) . . ?
C28A C27 C28B 26(2) . . ?
C32B C27 C28B 123(4) . . ?
C32A C27 N8 128(3) . . ?
C28A C27 N8 119(3) . . ?
C32B C27 N8 123(2) . . ?
C28B C27 N8 114(2) . . ?
C29A C28A C27 120(5) . . ?
C29A C28A H28A 120.2 . . ?
C27 C28A H28A 120.2 . . ?
C30 C29A C28A 130(5) . . ?
C30 C29A H29A 114.8 . . ?
C28A C29A H29A 114.8 . . ?
C30 C31A C32A 128(4) . . ?
C30 C31A H31A 115.8 . . ?
C32A C31A H31A 115.8 . . ?
C27 C32A C31A 122(5) . . ?
C27 C32A H32A 119.0 . . ?
C31A C32A H32A 119.0 . . ?
C29B C28B C27 116(4) . . ?
C29B C28B H28B 122.1 . . ?
C27 C28B H28B 122.1 . . ?
C28B C29B C30 121(3) . . ?
C28B C29B H29B 119.6 . . ?
C30 C29B H29B 119.6 . . ?
C32B C31B C30 116(3) . . ?
C32B C31B H31B 122.2 . . ?
C30 C31B H31B 122.2 . . ?
C27 C32B C31B 121(4) . . ?
C27 C32B H32B 119.3 . . ?
C31B C32B H32B 119.3 . . ?
C31A C30 C29A 106(4) . . ?
C31A C30 C29B 109(3) . . ?
C29A C30 C29B 25.5(14) . . ?
C31A C30 C31B 26.4(17) . . ?
C29A C30 C31B 110(3) . . ?
C29B C30 C31B 123(3) . . ?
C31A C30 H30 126.9 . . ?
C29A C30 H30 126.9 . . ?
C29B C30 H30 119.1 . . ?
C31B C30 H30 117.4 . . ?
N9 C33 O11 125.2(8) . . ?
N9 C33 C5 117.4(8) . . ?
O11 C33 C5 117.5(7) . . ?
N10 C34 C36 119.9(8) . . ?
N10 C34 C35 119.8(8) . . ?
C36 C34 C35 120.3(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C39 124.8(8) . . ?
C34 C36 C37 133.6(9) . . ?
C39 C36 C37 101.5(8) . . ?
N11 C37 C36 113.4(8) . . ?
N11 C37 C38 117.2(8) . . ?
C36 C37 C38 129.2(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O12 C39 N12 120.8(9) . . ?
O12 C39 C36 130.7(9) . . ?
N12 C39 C36 108.5(7) . . ?
C45 C40 C41 121.4(11) . . ?
C45 C40 N12 119.6(9) . . ?
C41 C40 N12 119.0(10) . . ?
C42 C41 C40 117.9(12) . . ?
C42 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C41 C42 C43 122.1(11) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C44 117.9(11) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
C45 C44 C43 121.5(12) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C40 119.2(10) . . ?
C44 C45 H45 120.4 . . ?
C40 C45 H45 120.4 . . ?

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
O1S S1A C1S S1B 62.7(8) . . . . ?
C2S S1A C1S S1B -55.8(8) . . . . ?
O1S S1B C1S S1A -42.8(5) . . . . ?
C2S S1B C1S S1A 60.9(7) . . . . ?
C1S S1A O1S S1B -60.4(7) . . . . ?
C2S S1A O1S S1B 51.4(7) . . . . ?
C2S S1B O1S S1A -51.9(9) . . . . ?
C1S S1B O1S S1A 49.8(6) . . . . ?
C7 N1 N2 C8 -175.0(8) . . . . ?
C7 N1 N2 Mo1 -2.3(9) . . . . ?
O1 Mo1 N2 C8 74.9(9) . . . . ?
O2 Mo1 N2 C8 -129.6(12) . . . . ?
O4 Mo1 N2 C8 -22.4(8) . . . . ?
O3 Mo1 N2 C8 175.9(9) . . . . ?
O2S Mo1 N2 C8 -101.9(9) . . . . ?
O1 Mo1 N2 N1 -96.6(6) . . . . ?
O2 Mo1 N2 N1 58.9(13) . . . . ?
O4 Mo1 N2 N1 166.1(6) . . . . ?
O3 Mo1 N2 N1 4.4(6) . . . . ?
O2S Mo1 N2 N1 86.6(6) . . . . ?
C3S S2 O2S Mo1 124.1(6) . . . . ?
C4S S2 O2S Mo1 -130.3(6) . . . . ?
O1 Mo1 O2S S2 -147.6(12) . . . . ?
O2 Mo1 O2S S2 38.6(5) . . . . ?
O4 Mo1 O2S S2 140.7(5) . . . . ?
O3 Mo1 O2S S2 -59.2(4) . . . . ?
N2 Mo1 O2S S2 -133.7(5) . . . . ?
C6 C1 C2 C3 -2.0(15) . . . . ?
C7 C1 C2 C3 178.3(9) . . . . ?
O1S S1B C2S S1A 41.5(6) . . . . ?
C1S S1B C2S S1A -55.9(6) . . . . ?
O1S S1A C2S S1B -57.7(7) . . . . ?
C1S S1A C2S S1B 61.3(7) . . . . ?
O5 Mo2 O3S S3A -21.8(6) . . . . ?
O6 Mo2 O3S S3A 155.5(16) . . . . ?
O7 Mo2 O3S S3A -124.1(6) . . . . ?
O8 Mo2 O3S S3A 75.0(5) . . . . ?
N6 Mo2 O3S S3A 150.5(6) . . . . ?
O5 Mo2 O3S S3B -12(2) . . . . ?
O6 Mo2 O3S S3B 165(2) . . . . ?
O7 Mo2 O3S S3B -114(2) . . . . ?
O8 Mo2 O3S S3B 85(2) . . . . ?
N6 Mo2 O3S S3B 160(2) . . . . ?
O1 Mo1 O3 C7 80.3(7) . . . . ?
O2 Mo1 O3 C7 -172.2(7) . . . . ?
O4 Mo1 O3 C7 -44.2(10) . . . . ?
O2S Mo1 O3 C7 -85.9(7) . . . . ?
N2 Mo1 O3 C7 -5.9(7) . . . . ?
C1 C2 C3 C4 0.7(15) . . . . ?
C1 C2 C3 C20 179.4(10) . . . . ?
C11 N3 N4 C13 0.2(10) . . . . ?
C11 N3 N4 C14 175.6(8) . . . . ?
O1 Mo1 O4 C13 -61.0(7) . . . . ?
O2 Mo1 O4 C13 -168.6(7) . . . . ?
O3 Mo1 O4 C13 64.3(9) . . . . ?
O2S Mo1 O4 C13 106.0(7) . . . . ?
N2 Mo1 O4 C13 27.7(7) . . . . ?
C2 C3 C4 C5 -1.0(15) . . . . ?
C20 C3 C4 C5 -179.7(9) . . . . ?
S3B O3S S3A C5SA -77.9(13) . . . . ?
Mo2 O3S S3A C5SA 98.5(13) . . . . ?
S3B O3S S3A C6SA 33.1(12) . . . . ?
Mo2 O3S S3A C6SA -150.5(13) . . . . ?
S3A O3S S3B C5SB 71.3(17) . . . . ?
Mo2 O3S S3B C5SB 60(3) . . . . ?
S3A O3S S3B C6SB -43(3) . . . . ?
Mo2 O3S S3B C6SB -55(4) . . . . ?
C3 C4 C5 C6 2.5(15) . . . . ?
C3 C4 C5 C33 -179.2(9) . . . . ?
C2 C1 C6 C5 3.5(15) . . . . ?
C7 C1 C6 C5 -176.8(9) . . . . ?
C4 C5 C6 C1 -3.7(14) . . . . ?
C33 C5 C6 C1 178.1(9) . . . . ?
C20 N5 N6 C21 -177.7(11) . . . . ?
C20 N5 N6 Mo2 4.0(12) . . . . ?
O5 Mo2 N6 C21 117.8(16) . . . . ?
O6 Mo2 N6 C21 -84.7(12) . . . . ?
O7 Mo2 N6 C21 11.9(12) . . . . ?
O8 Mo2 N6 C21 176.8(12) . . . . ?
O3S Mo2 N6 C21 94.2(12) . . . . ?
O5 Mo2 N6 N5 -64.4(17) . . . . ?
O6 Mo2 N6 N5 93.2(8) . . . . ?
O7 Mo2 N6 N5 -170.3(8) . . . . ?
O8 Mo2 N6 N5 -5.3(7) . . . . ?
O3S Mo2 N6 N5 -88.0(8) . . . . ?
Mo1 O3 C7 N1 7.4(13) . . . . ?
Mo1 O3 C7 C1 -173.0(6) . . . . ?
N2 N1 C7 O3 -2.8(13) . . . . ?
N2 N1 C7 C1 177.7(8) . . . . ?
C6 C1 C7 O3 171.2(9) . . . . ?
C2 C1 C7 O3 -9.0(14) . . . . ?
C6 C1 C7 N1 -9.2(14) . . . . ?
C2 C1 C7 N1 170.6(9) . . . . ?
O5 Mo2 O7 C26 -176.4(14) . . . . ?
O6 Mo2 O7 C26 75.7(14) . . . . ?
O8 Mo2 O7 C26 -47.7(18) . . . . ?
O3S Mo2 O7 C26 -91.1(14) . . . . ?
N6 Mo2 O7 C26 -15.7(13) . . . . ?
O5 Mo2 O8 C20 169.1(11) . . . . ?
O6 Mo2 O8 C20 -83.7(10) . . . . ?
O7 Mo2 O8 C20 39.3(15) . . . . ?
O3S Mo2 O8 C20 83.0(10) . . . . ?
N6 Mo2 O8 C20 5.9(9) . . . . ?
N1 N2 C8 C10 -178.6(8) . . . . ?
Mo1 N2 C8 C10 10.1(13) . . . . ?
N1 N2 C8 C9 1.4(14) . . . . ?
Mo1 N2 C8 C9 -169.9(7) . . . . ?
C24 N7 N8 C26 -1.6(15) . . . . ?
C24 N7 N8 C27 176.8(10) . . . . ?
C33 N9 N10 C34 172.3(8) . . . . ?
C33 N9 N10 Mo3 -9.6(9) . . . . ?
O10 Mo3 N10 C34 -105.0(11) . . . . ?
O9 Mo3 N10 C34 96.9(9) . . . . ?
O12 Mo3 N10 C34 -2.2(9) . . . . ?
O11 Mo3 N10 C34 -169.9(9) . . . . ?
O1W Mo3 N10 C34 -84.4(9) . . . . ?
O10 Mo3 N10 N9 77.2(10) . . . . ?
O9 Mo3 N10 N9 -80.8(6) . . . . ?
O12 Mo3 N10 N9 -180.0(6) . . . . ?
O11 Mo3 N10 N9 12.3(5) . . . . ?
O1W Mo3 N10 N9 97.8(6) . . . . ?
N2 C8 C10 C13 5.1(14) . . . . ?
C9 C8 C10 C13 -174.9(9) . . . . ?
N2 C8 C10 C11 -175.0(10) . . . . ?
C9 C8 C10 C11 5.0(16) . . . . ?
O10 Mo3 O11 C33 -174.1(6) . . . . ?
O9 Mo3 O11 C33 79.9(6) . . . . ?
O12 Mo3 O11 C33 -40.9(10) . . . . ?
N10 Mo3 O11 C33 -12.7(6) . . . . ?
O1W Mo3 O11 C33 -92.0(6) . . . . ?
N4 N3 C11 C10 1.4(11) . . . . ?
N4 N3 C11 C12 179.9(9) . . . . ?
C13 C10 C11 N3 -2.4(11) . . . . ?
C8 C10 C11 N3 177.6(9) . . . . ?
C13 C10 C11 C12 179.3(10) . . . . ?
C8 C10 C11 C12 -0.6(18) . . . . ?
O10 Mo3 O12 C39 159.3(9) . . . . ?
O9 Mo3 O12 C39 -93.0(9) . . . . ?
O11 Mo3 O12 C39 26.7(13) . . . . ?
N10 Mo3 O12 C39 -0.4(9) . . . . ?
O1W Mo3 O12 C39 78.0(9) . . . . ?
C37 N11 N12 C39 -1.0(11) . . . . ?
C37 N11 N12 C40 170.5(9) . . . . ?
Mo1 O4 C13 N4 153.4(7) . . . . ?
Mo1 O4 C13 C10 -26.4(14) . . . . ?
N3 N4 C13 O4 178.5(8) . . . . ?
C14 N4 C13 O4 3.7(15) . . . . ?
N3 N4 C13 C10 -1.7(10) . . . . ?
C14 N4 C13 C10 -176.5(9) . . . . ?
C11 C10 C13 O4 -177.8(9) . . . . ?
C8 C10 C13 O4 2.2(16) . . . . ?
C11 C10 C13 N4 2.4(10) . . . . ?
C8 C10 C13 N4 -177.6(8) . . . . ?
C13 N4 C14 C15 165.1(10) . . . . ?
N3 N4 C14 C15 -9.3(13) . . . . ?
C13 N4 C14 C19 -17.4(15) . . . . ?
N3 N4 C14 C19 168.2(9) . . . . ?
C19 C14 C15 C16 1.2(16) . . . . ?
N4 C14 C15 C16 178.7(9) . . . . ?
C14 C15 C16 C17 2.7(16) . . . . ?
C15 C16 C17 C18 -5.6(17) . . . . ?
C16 C17 C18 C19 4.4(17) . . . . ?
C15 C14 C19 C18 -2.4(16) . . . . ?
N4 C14 C19 C18 -179.8(10) . . . . ?
C17 C18 C19 C14 -0.3(16) . . . . ?
Mo2 O8 C20 N5 -6.3(18) . . . . ?
Mo2 O8 C20 C3 177.7(8) . . . . ?
N6 N5 C20 O8 1.0(18) . . . . ?
N6 N5 C20 C3 177.1(9) . . . . ?
C4 C3 C20 O8 -175.7(11) . . . . ?
C2 C3 C20 O8 5.6(17) . . . . ?
C4 C3 C20 N5 8.0(16) . . . . ?
C2 C3 C20 N5 -170.7(11) . . . . ?
N5 N6 C21 C23 178.0(10) . . . . ?
Mo2 N6 C21 C23 -4.2(17) . . . . ?
N5 N6 C21 C22 -3.9(17) . . . . ?
Mo2 N6 C21 C22 173.9(9) . . . . ?
N6 C21 C23 C26 -5(2) . . . . ?
C22 C21 C23 C26 176.8(13) . . . . ?
N6 C21 C23 C24 176.2(13) . . . . ?
C22 C21 C23 C24 -2(2) . . . . ?
N8 N7 C24 C25 -177.4(12) . . . . ?
N8 N7 C24 C23 1.1(14) . . . . ?
C26 C23 C24 N7 -0.3(15) . . . . ?
C21 C23 C24 N7 178.6(13) . . . . ?
C26 C23 C24 C25 177.9(16) . . . . ?
C21 C23 C24 C25 -3(3) . . . . ?
Mo2 O7 C26 N8 -165.4(10) . . . . ?
Mo2 O7 C26 C23 14(2) . . . . ?
C27 N8 C26 O7 3(2) . . . . ?
N7 N8 C26 O7 -179.0(13) . . . . ?
C27 N8 C26 C23 -176.8(12) . . . . ?
N7 N8 C26 C23 1.4(17) . . . . ?
C21 C23 C26 O7 1(3) . . . . ?
C24 C23 C26 O7 179.7(15) . . . . ?
C21 C23 C26 N8 -179.6(12) . . . . ?
C24 C23 C26 N8 -0.6(16) . . . . ?
C26 N8 C27 C32A -10(3) . . . . ?
N7 N8 C27 C32A 171.8(19) . . . . ?
C26 N8 C27 C28A 169(2) . . . . ?
N7 N8 C27 C28A -9(2) . . . . ?
C26 N8 C27 C32B 20(2) . . . . ?
N7 N8 C27 C32B -158.0(15) . . . . ?
C26 N8 C27 C28B -162.8(16) . . . . ?
N7 N8 C27 C28B 19.2(17) . . . . ?
C32A C27 C28A C29A 0.00(4) . . . . ?
C32B C27 C28A C29A -27.1(18) . . . . ?
C28B C27 C28A C29A 95(8) . . . . ?
N8 C27 C28A C29A -179.0(9) . . . . ?
C27 C28A C29A C30 0.00(5) . . . . ?
C28A C27 C32A C31A 0.00(8) . . . . ?
C32B C27 C32A C31A 91(10) . . . . ?
C28B C27 C32A C31A -28(2) . . . . ?
N8 C27 C32A C31A 178.9(10) . . . . ?
C30 C31A C32A C27 0.00(13) . . . . ?
C32A C27 C28B C29B 26(2) . . . . ?
C28A C27 C28B C29B -71(9) . . . . ?
C32B C27 C28B C29B 0.00(3) . . . . ?
N8 C27 C28B C29B -177.2(8) . . . . ?
C27 C28B C29B C30 0.00(3) . . . . ?
C32A C27 C32B C31B -73(10) . . . . ?
C28A C27 C32B C31B 26.3(15) . . . . ?
C28B C27 C32B C31B 0.00(6) . . . . ?
N8 C27 C32B C31B 176.9(9) . . . . ?
C30 C31B C32B C27 0.00(8) . . . . ?
C32A C31A C30 C29A 0.00(11) . . . . ?
C32A C31A C30 C29B 26.7(16) . . . . ?
C32A C31A C30 C31B -103(7) . . . . ?
C28A C29A C30 C31A 0.00(8) . . . . ?
C28A C29A C30 C29B -99(9) . . . . ?
C28A C29A C30 C31B 28(2) . . . . ?
C28B C29B C30 C31A -24.4(19) . . . . ?
C28B C29B C30 C29A 64(8) . . . . ?
C28B C29B C30 C31B 0.00(7) . . . . ?
C32B C31B C30 C31A 62(6) . . . . ?
C32B C31B C30 C29A -24(2) . . . . ?
C32B C31B C30 C29B 0.00(8) . . . . ?
N10 N9 C33 O11 -1.1(13) . . . . ?
N10 N9 C33 C5 -179.3(8) . . . . ?
Mo3 O11 C33 N9 13.2(12) . . . . ?
Mo3 O11 C33 C5 -168.6(6) . . . . ?
C6 C5 C33 N9 -173.8(9) . . . . ?
C4 C5 C33 N9 8.0(13) . . . . ?
C6 C5 C33 O11 7.9(14) . . . . ?
C4 C5 C33 O11 -170.4(8) . . . . ?
N9 N10 C34 C36 -179.6(8) . . . . ?
Mo3 N10 C34 C36 2.7(14) . . . . ?
N9 N10 C34 C35 0.3(13) . . . . ?
Mo3 N10 C34 C35 -177.4(7) . . . . ?
N10 C34 C36 C39 -0.4(15) . . . . ?
C35 C34 C36 C39 179.7(9) . . . . ?
N10 C34 C36 C37 176.3(10) . . . . ?
C35 C34 C36 C37 -3.6(17) . . . . ?
N12 N11 C37 C36 0.8(11) . . . . ?
N12 N11 C37 C38 176.0(8) . . . . ?
C34 C36 C37 N11 -177.6(10) . . . . ?
C39 C36 C37 N11 -0.4(12) . . . . ?
C34 C36 C37 C38 7.9(19) . . . . ?
C39 C36 C37 C38 -174.9(10) . . . . ?
Mo3 O12 C39 N12 -177.2(7) . . . . ?
Mo3 O12 C39 C36 2.5(17) . . . . ?
N11 N12 C39 O12 -179.4(9) . . . . ?
C40 N12 C39 O12 10.4(17) . . . . ?
N11 N12 C39 C36 0.8(12) . . . . ?
C40 N12 C39 C36 -169.4(10) . . . . ?
C34 C36 C39 O12 -2.5(18) . . . . ?
C37 C36 C39 O12 180.0(11) . . . . ?
C34 C36 C39 N12 177.3(9) . . . . ?
C37 C36 C39 N12 -0.3(11) . . . . ?
C39 N12 C40 C45 128.7(11) . . . . ?
N11 N12 C40 C45 -41.1(14) . . . . ?
C39 N12 C40 C41 -51.8(16) . . . . ?
N11 N12 C40 C41 138.4(10) . . . . ?
C45 C40 C41 C42 -0.4(18) . . . . ?
N12 C40 C41 C42 -179.9(11) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
C43 C44 C45 C40 3.3(19) . . . . ?
C41 C40 C45 C44 -1.6(17) . . . . ?
N12 C40 C45 C44 177.9(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.57
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.191
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.172
####################################################################### 
# 
# 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_compound4a
_database_code_depnum_ccdc_archive 'CCDC 2214332'
loop_
_audit_author_name
_audit_author_address
'Fernando Avecilla'
;University of Coruna
Spain
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2021-11-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C55 H62 Mo3 N12 O15 S'
_chemical_formula_sum            'C55 H62 Mo3 N12 O15 S'
_chemical_formula_weight         1451.037
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.1056
_cell_length_b                   14.2433
_cell_length_c                   16.2004
_cell_angle_alpha                101.405
_cell_angle_beta                 92.74
_cell_angle_gamma                96.302
_cell_volume                     3163.1964
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8809
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.507
_cell_measurement_theta_min      2.467
_exptl_absorpt_coefficient_mu    0.691
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_description       Prism
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1466.559
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.9896
_diffrn_reflns_Laue_measured_fraction_max 0.9752
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40573
_diffrn_reflns_point_group_measured_fraction_full 0.9896
_diffrn_reflns_point_group_measured_fraction_max 0.9752
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.46
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.9896
_diffrn_measured_fraction_theta_max 0.9752
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                9701
_reflns_number_total             15625
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.0407
_refine_diff_density_min         -2.0101
_refine_diff_density_rms         0.2673
_refine_ls_d_res_high            0.7449
_refine_ls_d_res_low             13.9846
_refine_ls_goodness_of_fit_ref   1.0506
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    105
_refine_ls_number_parameters     821
_refine_ls_number_reflns         15625
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.1075
_refine_ls_restrained_S_all      1.0486
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1599P)²+13.9719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2902
_refine_ls_wR_factor_ref         0.3236
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 S1A-O1D \\sim S1B-O1D
 with sigma of 0.02
 S1A-C1A \\sim S1B-C1B \\sim S1A-C2A \\sim S1B-C2B
 with sigma of 0.02
3. Rigid bond restraints
 S1A, S1B, C1A, C1B, C2A, C2B, O1D
 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 C1A \\sim C1B \\sim C2A \\sim C2B \\sim O1D: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Others
 Sof(S1B)=Sof(C1B)=Sof(H1Ba)=Sof(H1Bb)=Sof(H1Bc)=Sof(C2B)=Sof(H2Ba)=Sof(H2Bb)=
 Sof(H2Bc)=1-FVAR(1)
 Sof(S1A)=Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=Sof(C2A)=Sof(H2Aa)=Sof(H2Ab)=
 Sof(H2Ac)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C10(H10a,H10b), C24(H24a,H24b), C25(H25a,H25b), C39(H39a,H39b),
 C40(H40a,H40b)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51)
6.c Idealised Me refined as rotating group:
 C1A(H1Aa,H1Ab,H1Ac), C2A(H2Aa,H2Ab,H2Ac), C1B(H1Ba,H1Bb,H1Bc), C2B(H2Ba,H2Bb,
 H2Bc), C1M(H1Ma,H1Mb,H1Mc), C2M(H2Ma,H2Mb,H2Mc), C11(H11a,H11b,H11c), C15(H15a,
 H15b,H15c), C26(H26a,H26b,H26c), C30(H30a,H30b,H30c), C41(H41a,H41b,H41c),
 C45(H45a,H45b,H45c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
O1 O 0.3749(6) -0.0089(5) 0.7814(5) 0.070(2) Uani 1.000000 . . .
N1 N 0.5763(6) -0.1041(5) 0.6711(5) 0.0514(18) Uani 1.000000 . . .
C1 C 0.6532(7) 0.0449(6) 0.6449(6) 0.0457(19) Uani 1.000000 . . .
Mo1 Mo 0.47352(6) -0.02927(4) 0.83260(5) 0.0411(2) Uani 1.000000 . . .
O1D O 0.9117(5) 0.4709(5) 0.6843(6) 0.076(2) Uani 1.000000 D U .
S1A S 1.0080(6) 0.4591(6) 0.6471(10) 0.116(4) Uani 0.388(9) D U 1
C1A C 1.057(2) 0.424(3) 0.745(2) 0.127(9) Uani 0.388(9) D U 1
H1Aa H 1.06(3) 0.478(9) 0.791(6) 0.190(14) Uiso 0.388(9) GR . 1
H1Ab H 1.015(15) 0.372(19) 0.757(15) 0.190(14) Uiso 0.388(9) GR . 1
H1Ac H 1.119(12) 0.40(3) 0.736(9) 0.190(14) Uiso 0.388(9) GR . 1
C2A C 0.987(4) 0.340(3) 0.574(4) 0.139(13) Uani 0.388(9) D U 1
H2Aa H 0.95(3) 0.297(9) 0.599(12) 0.208(19) Uiso 0.388(9) GR . 1
H2Ab H 0.96(3) 0.347(6) 0.522(10) 0.208(19) Uiso 0.388(9) GR . 1
H2Ac H 1.047(5) 0.315(15) 0.56(2) 0.208(19) Uiso 0.388(9) GR . 1
S1B S 0.9712(4) 0.3895(3) 0.6817(4) 0.0720(17) Uani 0.612(9) D U 2
C1B C 1.0877(15) 0.452(2) 0.722(2) 0.129(9) Uani 0.612(9) D U 2
H1Ba H 1.1360(19) 0.412(8) 0.703(13) 0.193(13) Uiso 0.612(9) GR . 2
H1Bb H 1.098(7) 0.511(9) 0.702(13) 0.193(13) Uiso 0.612(9) GR . 2
H1Bc H 1.091(6) 0.467(16) 0.783(2) 0.193(13) Uiso 0.612(9) GR . 2
C2B C 1.024(2) 0.367(2) 0.5818(15) 0.100(7) Uani 0.612(9) D U 2
H2Ba H 0.982(7) 0.381(14) 0.539(3) 0.150(10) Uiso 0.612(9) GR . 2
H2Bb H 1.084(7) 0.406(11) 0.586(4) 0.150(10) Uiso 0.612(9) GR . 2
H2Bc H 1.034(13) 0.300(4) 0.567(6) 0.150(10) Uiso 0.612(9) GR . 2
C1M C 0.6718(13) -0.0243(12) 0.9532(9) 0.115(6) Uani 1.000000 . . .
H1Ma H 0.731(4) -0.001(8) 0.9325(10) 0.173(9) Uiso 1.000000 GR . .
H1Mb H 0.644(4) 0.029(6) 0.984(5) 0.173(9) Uiso 1.000000 GR . .
H1Mc H 0.684(8) -0.067(3) 0.990(4) 0.173(9) Uiso 1.000000 GR . .
O1M O 0.6098(5) -0.0725(4) 0.8863(5) 0.0563(17) Uani 1.000000 . . .
H1M H 0.611(9) -0.127(9) 0.842(8) 0.084(3) Uiso 1.000000 R . .
O2 O 0.4847(5) 0.0576(4) 0.9226(4) 0.0582(17) Uani 1.000000 . . .
N2 N 0.5145(6) -0.1412(5) 0.7242(5) 0.0490(18) Uani 1.000000 . . .
O2M O 0.6628(7) -0.1543(6) 0.2759(7) 0.085(3) Uani 1.000000 . . .
H2M H 0.670(13) -0.120(13) 0.246(11) 0.127(4) Uiso 1.000000 R . .
C2M C 0.5797(12) -0.1773(13) 0.3156(15) 0.139(8) Uani 1.000000 . . .
H2Ma H 0.5245(12) -0.173(12) 0.280(5) 0.208(12) Uiso 1.000000 GR . .
H2Mb H 0.578(6) -0.242(5) 0.326(10) 0.208(12) Uiso 1.000000 GR . .
H2Mc H 0.580(6) -0.133(7) 0.368(5) 0.208(12) Uiso 1.000000 GR . .
Mo2 Mo 0.81711(7) -0.16900(5) 0.32387(6) 0.0522(2) Uani 1.000000 . . .
C2 C 0.6671(6) 0.1435(6) 0.6665(6) 0.0454(19) Uani 1.000000 . . .
H2 H 0.6436(6) 0.1750(6) 0.7158(6) 0.054(2) Uiso 1.000000 R . .
N3 N 0.3122(7) -0.3804(5) 0.8031(5) 0.060(2) Uani 1.000000 . . .
Mo3 Mo 0.78410(7) 0.49162(5) 0.60022(5) 0.0517(2) Uani 1.000000 . . .
O3 O 0.5682(5) 0.0363(4) 0.7685(4) 0.0466(14) Uani 1.000000 . . .
C3 C 0.7161(7) 0.1972(5) 0.6156(5) 0.0436(18) Uani 1.000000 . . .
N4 N 0.3282(6) -0.2925(5) 0.8593(5) 0.0487(17) Uani 1.000000 . . .
C4 C 0.7513(7) 0.1515(6) 0.5406(6) 0.050(2) Uani 1.000000 . . .
H4 H 0.7837(7) 0.1873(6) 0.5061(6) 0.060(2) Uiso 1.000000 R . .
O4 O 0.4172(5) -0.1426(4) 0.8727(4) 0.0482(14) Uani 1.000000 . . .
N5 N 0.7969(6) 0.0473(5) 0.3804(5) 0.0532(19) Uani 1.000000 . . .
O5 O 0.9318(6) -0.1631(6) 0.3539(6) 0.081(2) Uani 1.000000 . . .
C5 C 0.7364(7) 0.0496(6) 0.5186(6) 0.0458(19) Uani 1.000000 . . .
O6 O 0.7666(6) -0.2799(4) 0.3341(5) 0.070(2) Uani 1.000000 . . .
N6 N 0.8213(6) -0.0142(5) 0.3088(5) 0.0497(18) Uani 1.000000 . . .
C6 C 0.6893(7) -0.0017(6) 0.5714(5) 0.0449(19) Uani 1.000000 . . .
H6 H 0.6816(7) -0.0687(6) 0.5577(5) 0.054(2) Uiso 1.000000 R . .
O7 O 0.7713(6) -0.0939(4) 0.4284(4) 0.0609(19) Uani 1.000000 . . .
N7 N 0.8849(7) -0.0926(6) 0.0291(6) 0.066(2) Uani 1.000000 . . .
C7 C 0.5990(7) -0.0116(5) 0.6970(6) 0.0452(19) Uani 1.000000 . . .
C8 C 0.4856(8) -0.2345(6) 0.6992(6) 0.052(2) Uani 1.000000 . . .
O8 O 0.8279(7) -0.1947(4) 0.2007(5) 0.083(3) Uani 1.000000 . . .
N8 N 0.8651(6) -0.1690(5) 0.0674(5) 0.0554(19) Uani 1.000000 . . .
C9 C 0.5253(8) -0.2928(7) 0.6214(6) 0.056(2) Uani 1.000000 . . .
H9a H 0.5920(8) -0.2689(7) 0.6190(6) 0.067(3) Uiso 1.000000 R . .
H9b H 0.5217(8) -0.3599(7) 0.6259(6) 0.067(3) Uiso 1.000000 R . .
N9 N 0.6981(6) 0.3491(4) 0.7074(5) 0.0470(17) Uani 1.000000 . . .
O9 O 0.8633(8) 0.5000(6) 0.5252(6) 0.095(3) Uani 1.000000 . . .
C10 C 0.4708(10) -0.2854(9) 0.5429(8) 0.077(3) Uani 1.000000 . . .
H10a H 0.4047(10) -0.3122(9) 0.5437(8) 0.093(4) Uiso 1.000000 R . .
H10b H 0.4721(10) -0.2181(9) 0.5392(8) 0.093(4) Uiso 1.000000 R . .
N10 N 0.7123(5) 0.4477(4) 0.7123(4) 0.0416(15) Uani 1.000000 . . .
O10 O 0.6765(7) 0.5082(6) 0.5571(5) 0.083(3) Uani 1.000000 . . .
C11 C 0.5158(13) -0.3412(12) 0.4651(8) 0.107(5) Uani 1.000000 . . .
H11a H 0.500(8) -0.316(6) 0.4164(18) 0.160(8) Uiso 1.000000 GR . .
H11b H 0.5840(15) -0.334(8) 0.476(3) 0.160(8) Uiso 1.000000 GR . .
H11c H 0.491(7) -0.4083(19) 0.455(5) 0.160(8) Uiso 1.000000 GR . .
N11 N 0.6922(6) 0.7676(5) 0.8298(5) 0.0512(18) Uani 1.000000 . . .
O11 O 0.7686(6) 0.3488(4) 0.5801(4) 0.0587(18) Uani 1.000000 . . .
C12 C 0.3913(7) -0.2312(5) 0.8287(5) 0.045(2) Uani 1.000000 . . .
N12 N 0.7499(5) 0.7484(5) 0.7618(5) 0.0464(17) Uani 1.000000 . . .
O12 O 0.8085(5) 0.6198(4) 0.6777(4) 0.0521(15) Uani 1.000000 . . .
C13 C 0.4176(7) -0.2769(6) 0.7509(6) 0.052(2) Uani 1.000000 . . .
C14 C 0.3642(9) -0.3697(6) 0.7375(6) 0.062(3) Uani 1.000000 . . .
C15 C 0.3561(11) -0.4541(8) 0.6637(8) 0.090(5) Uani 1.000000 . . .
H15a H 0.4183(16) -0.474(5) 0.654(4) 0.135(7) Uiso 1.000000 GR . .
H15b H 0.315(6) -0.507(3) 0.676(3) 0.135(7) Uiso 1.000000 GR . .
H15c H 0.330(7) -0.436(2) 0.6143(17) 0.135(7) Uiso 1.000000 GR . .
C16 C 0.2853(7) -0.2800(6) 0.9378(6) 0.047(2) Uani 1.000000 . . .
C17 C 0.1902(8) -0.3202(7) 0.9412(7) 0.061(3) Uani 1.000000 . . .
H17 H 0.1559(8) -0.3555(7) 0.8924(7) 0.073(3) Uiso 1.000000 R . .
C18 C 0.1479(9) -0.3072(9) 1.0173(9) 0.075(3) Uani 1.000000 . . .
H18 H 0.0848(9) -0.3335(9) 1.0186(9) 0.090(4) Uiso 1.000000 R . .
C19 C 0.1960(12) -0.2568(9) 1.0903(9) 0.088(4) Uani 1.000000 . . .
H19 H 0.1680(12) -0.2503(9) 1.1417(9) 0.106(5) Uiso 1.000000 R . .
C20 C 0.2916(11) -0.2145(9) 1.0844(8) 0.083(4) Uani 1.000000 . . .
H20 H 0.3249(11) -0.1759(9) 1.1323(8) 0.100(5) Uiso 1.000000 R . .
C21 C 0.3357(9) -0.2294(8) 1.0094(7) 0.069(3) Uani 1.000000 . . .
H21 H 0.3994(9) -0.2051(8) 1.0079(7) 0.082(4) Uiso 1.000000 R . .
C22 C 0.7722(7) 0.0004(5) 0.4385(6) 0.047(2) Uani 1.000000 . . .
C23 C 0.8359(6) 0.0255(6) 0.2436(6) 0.0457(19) Uani 1.000000 . . .
C24 C 0.8290(8) 0.1323(6) 0.2507(7) 0.055(2) Uani 1.000000 . . .
H24a H 0.8144(8) 0.1447(6) 0.1950(7) 0.066(3) Uiso 1.000000 R . .
H24b H 0.7771(8) 0.1505(6) 0.2854(7) 0.066(3) Uiso 1.000000 R . .
C25 C 0.9208(8) 0.1928(8) 0.2889(10) 0.081(4) Uani 1.000000 . . .
H25a H 0.9396(8) 0.1748(8) 0.3415(10) 0.097(5) Uiso 1.000000 R . .
H25b H 0.9711(8) 0.1804(8) 0.2508(10) 0.097(5) Uiso 1.000000 R . .
C26 C 0.9097(13) 0.2987(8) 0.3056(13) 0.126(7) Uani 1.000000 . . .
H26a H 0.916(11) 0.322(3) 0.254(3) 0.190(10) Uiso 1.000000 GR . .
H26b H 0.848(4) 0.3080(13) 0.326(9) 0.190(10) Uiso 1.000000 GR . .
H26c H 0.958(7) 0.3333(16) 0.347(7) 0.190(10) Uiso 1.000000 GR . .
C27 C 0.8497(8) -0.1336(6) 0.1506(6) 0.056(2) Uani 1.000000 . . .
C28 C 0.8529(7) -0.0351(6) 0.1662(6) 0.048(2) Uani 1.000000 . . .
C29 C 0.8773(7) -0.0154(6) 0.0847(7) 0.055(2) Uani 1.000000 . . .
C30 C 0.8935(12) 0.0806(8) 0.0586(8) 0.090(4) Uani 1.000000 . . .
H30a H 0.911(8) 0.0709(11) 0.001(2) 0.135(7) Uiso 1.000000 GR . .
H30b H 0.836(2) 0.111(4) 0.063(6) 0.135(7) Uiso 1.000000 GR . .
H30c H 0.944(5) 0.121(3) 0.095(4) 0.135(7) Uiso 1.000000 GR . .
C31 C 0.8656(9) -0.2654(7) 0.0218(7) 0.068(3) Uani 1.000000 . . .
C32 C 0.8303(12) -0.3439(8) 0.0507(8) 0.090(4) Uani 1.000000 . . .
H32 H 0.8038(12) -0.3356(8) 0.1027(8) 0.107(5) Uiso 1.000000 R . .
C33 C 0.8328(14) -0.4359(9) 0.0051(9) 0.104(5) Uani 1.000000 . . .
H33 H 0.8072(14) -0.4888(9) 0.0261(9) 0.125(6) Uiso 1.000000 R . .
C34 C 0.8726(12) -0.4497(9) -0.0705(10) 0.100(5) Uani 1.000000 . . .
H34 H 0.8786(12) -0.5121(9) -0.0985(10) 0.120(6) Uiso 1.000000 R . .
C35 C 0.9041(10) -0.3737(10) -0.1064(10) 0.088(4) Uani 1.000000 . . .
H35 H 0.9264(10) -0.3833(10) -0.1602(10) 0.105(5) Uiso 1.000000 R . .
C36 C 0.9013(8) -0.2798(8) -0.0582(7) 0.065(3) Uani 1.000000 . . .
H36 H 0.9236(8) -0.2266(8) -0.0802(7) 0.078(3) Uiso 1.000000 R . .
C37 C 0.7277(6) 0.3046(5) 0.6382(5) 0.0423(18) Uani 1.000000 . . .
C38 C 0.6769(6) 0.5016(5) 0.7773(5) 0.0405(17) Uani 1.000000 . . .
C39 C 0.6231(8) 0.4585(6) 0.8398(7) 0.057(2) Uani 1.000000 . . .
H39a H 0.6491(8) 0.4003(6) 0.8473(7) 0.068(3) Uiso 1.000000 R . .
H39b H 0.6305(8) 0.5035(6) 0.8937(7) 0.068(3) Uiso 1.000000 R . .
C40 C 0.5174(9) 0.4342(11) 0.8112(10) 0.093(4) Uani 1.000000 . . .
H40a H 0.4927(9) 0.4918(11) 0.7999(10) 0.112(5) Uiso 1.000000 R . .
H40b H 0.5101(9) 0.3864(11) 0.7589(10) 0.112(5) Uiso 1.000000 R . .
C41 C 0.4572(18) 0.3948(19) 0.8780(19) 0.204(13) Uani 1.000000 . . .
H41a H 0.391(2) 0.396(18) 0.864(10) 0.305(19) Uiso 1.000000 GR . .
H41b H 0.469(15) 0.330(7) 0.878(12) 0.305(19) Uiso 1.000000 GR . .
H41c H 0.475(14) 0.434(11) 0.933(3) 0.305(19) Uiso 1.000000 GR . .
C42 C 0.7533(6) 0.6537(5) 0.7362(6) 0.0412(18) Uani 1.000000 . . .
C43 C 0.6915(6) 0.6059(5) 0.7841(5) 0.0400(17) Uani 1.000000 . . .
C44 C 0.6562(7) 0.6808(6) 0.8427(6) 0.049(2) Uani 1.000000 . . .
C45 C 0.5901(9) 0.6805(7) 0.9114(7) 0.067(3) Uani 1.000000 . . .
H45a H 0.614(3) 0.645(5) 0.951(3) 0.101(4) Uiso 1.000000 GR . .
H45b H 0.586(5) 0.7456(8) 0.940(3) 0.101(4) Uiso 1.000000 GR . .
H45c H 0.5277(17) 0.651(5) 0.8878(10) 0.101(4) Uiso 1.000000 GR . .
C46 C 0.8064(7) 0.8256(6) 0.7355(7) 0.054(2) Uani 1.000000 . . .
C47 C 0.8410(8) 0.9080(7) 0.7967(9) 0.068(3) Uani 1.000000 . . .
H47 H 0.8313(8) 0.9108(7) 0.8535(9) 0.082(4) Uiso 1.000000 R . .
C48 C 0.8899(10) 0.9848(8) 0.7700(11) 0.085(4) Uani 1.000000 . . .
H48 H 0.9123(10) 1.0412(8) 0.8088(11) 0.101(5) Uiso 1.000000 R . .
C49 C 0.9053(9) 0.9774(9) 0.6857(13) 0.101(6) Uani 1.000000 . . .
H49 H 0.9388(9) 1.0295(9) 0.6687(13) 0.121(7) Uiso 1.000000 R . .
C50 C 0.8731(9) 0.8961(10) 0.6261(11) 0.087(4) Uani 1.000000 . . .
H50 H 0.8863(9) 0.8918(10) 0.5699(11) 0.104(5) Uiso 1.000000 R . .
C51 C 0.8206(7) 0.8209(8) 0.6518(8) 0.063(3) Uani 1.000000 . . .
H51 H 0.7947(7) 0.7666(8) 0.6120(8) 0.075(3) Uiso 1.000000 R . .


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
O1 Mo1 1.668(8) . ?
N1 N2 1.389(11) . ?
N1 C7 1.300(10) . ?
C1 C2 1.369(11) . ?
C1 C6 1.392(12) . ?
C1 C7 1.463(12) . ?
Mo1 O1M 2.268(6) . ?
Mo1 O2 1.704(6) . ?
Mo1 N2 2.270(7) . ?
Mo1 O3 1.994(6) . ?
Mo1 O4 1.960(6) . ?
O1D S1A 1.524(11) . ?
O1D S1B 1.499(8) . ?
O1D Mo3 2.286(8) . ?
S1A C1A 1.88(2) . ?
S1A C2A 1.85(2) . ?
C1A H1Aa 0.9600 . ?
C1A H1Ab 0.9600 . ?
C1A H1Ac 0.9600 . ?
C2A H2Aa 0.9600 . ?
C2A H2Ab 0.9600 . ?
C2A H2Ac 0.9600 . ?
S1B C1B 1.808(19) . ?
S1B C2B 1.799(18) . ?
C1B H1Ba 0.9600 . ?
C1B H1Bb 0.9600 . ?
C1B H1Bc 0.9600 . ?
C2B H2Ba 0.9600 . ?
C2B H2Bb 0.9600 . ?
C2B H2Bc 0.9600 . ?
C1M H1Ma 0.9600 . ?
C1M H1Mb 0.9600 . ?
C1M H1Mc 0.9600 . ?
C1M O1M 1.376(14) . ?
O1M H1M 0.95(13) . ?
N2 C8 1.322(10) . ?
O2M H2M 0.75(17) . ?
O2M C2M 1.402(19) . ?
O2M Mo2 2.322(10) . ?
C2M H2Ma 0.9600 . ?
C2M H2Mb 0.9600 . ?
C2M H2Mc 0.9600 . ?
Mo2 O5 1.655(9) . ?
Mo2 O6 1.701(6) . ?
Mo2 N6 2.260(7) . ?
Mo2 O7 1.992(6) . ?
Mo2 O8 1.972(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(12) . ?
N3 N4 1.384(9) . ?
N3 C14 1.344(13) . ?
Mo3 O9 1.703(7) . ?
Mo3 N10 2.280(7) . ?
Mo3 O10 1.700(9) . ?
Mo3 O11 1.981(6) . ?
Mo3 O12 1.985(6) . ?
O3 C7 1.341(10) . ?
C3 C4 1.401(12) . ?
C3 C37 1.490(10) . ?
N4 C12 1.358(11) . ?
N4 C16 1.423(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(11) . ?
O4 C12 1.324(9) . ?
N5 N6 1.391(10) . ?
N5 C22 1.298(11) . ?
C5 C6 1.379(12) . ?
C5 C22 1.487(12) . ?
N6 C23 1.308(12) . ?
C6 H6 0.9300 . ?
O7 C22 1.319(9) . ?
N7 N8 1.365(11) . ?
N7 C29 1.295(12) . ?
C8 C9 1.533(13) . ?
C8 C13 1.462(14) . ?
O8 C27 1.324(12) . ?
N8 C27 1.379(12) . ?
N8 C31 1.426(12) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.481(15) . ?
N9 N10 1.383(9) . ?
N9 C37 1.286(11) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C10 C11 1.553(17) . ?
N10 C38 1.328(10) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
N11 N12 1.402(11) . ?
N11 C44 1.343(11) . ?
O11 C37 1.349(10) . ?
C12 C13 1.386(13) . ?
N12 C42 1.337(10) . ?
N12 C46 1.431(11) . ?
O12 C42 1.307(10) . ?
C13 C14 1.418(12) . ?
C14 C15 1.509(13) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C16 C17 1.407(14) . ?
C16 C21 1.360(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.362(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.432(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(16) . ?
C21 H21 0.9300 . ?
C23 C24 1.517(11) . ?
C23 C28 1.421(12) . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C24 C25 1.508(15) . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
C25 C26 1.506(15) . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C27 C28 1.371(12) . ?
C28 C29 1.452(13) . ?
C29 C30 1.507(14) . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C31 C32 1.350(16) . ?
C31 C36 1.399(16) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(16) . ?
C33 H33 0.9300 . ?
C33 C34 1.36(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.37(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.414(16) . ?
C36 H36 0.9300 . ?
C38 C39 1.481(12) . ?
C38 C43 1.458(10) . ?
C39 H39a 0.9700 . ?
C39 H39b 0.9700 . ?
C39 C40 1.522(17) . ?
C40 H40a 0.9700 . ?
C40 H40b 0.9700 . ?
C40 C41 1.56(2) . ?
C41 H41a 0.9600 . ?
C41 H41b 0.9600 . ?
C41 H41c 0.9600 . ?
C42 C43 1.404(11) . ?
C43 C44 1.431(11) . ?
C44 C45 1.486(14) . ?
C45 H45a 0.9600 . ?
C45 H45b 0.9600 . ?
C45 H45c 0.9600 . ?
C46 C47 1.403(14) . ?
C46 C51 1.370(15) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(16) . ?
C48 H48 0.9300 . ?
C48 C49 1.38(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.37(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.379(15) . ?
C51 H51 0.9300 . ?

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
C7 N1 N2 111.0(7) . . ?
C6 C1 C2 119.4(8) . . ?
C7 C1 C2 120.8(8) . . ?
C7 C1 C6 119.9(7) . . ?
O1M Mo1 O1 172.2(3) . . ?
O2 Mo1 O1 103.5(4) . . ?
O2 Mo1 O1M 84.3(3) . . ?
N2 Mo1 O1 95.0(3) . . ?
N2 Mo1 O1M 77.2(3) . . ?
N2 Mo1 O2 159.9(3) . . ?
O3 Mo1 O1 97.4(3) . . ?
O3 Mo1 O1M 80.6(3) . . ?
O3 Mo1 O2 97.5(3) . . ?
O3 Mo1 N2 71.7(2) . . ?
O4 Mo1 O1 97.3(3) . . ?
O4 Mo1 O1M 81.6(3) . . ?
O4 Mo1 O2 101.8(3) . . ?
O4 Mo1 N2 83.6(2) . . ?
O4 Mo1 O3 152.2(2) . . ?
S1B O1D S1A 51.1(5) . . ?
Mo3 O1D S1A 119.6(8) . . ?
Mo3 O1D S1B 132.4(6) . . ?
C1A S1A O1D 91.3(13) . . ?
C2A S1A O1D 103.8(18) . . ?
C2A S1A C1A 101(3) . . ?
H1Aa C1A S1A 109.5 . . ?
H1Ab C1A S1A 109.5 . . ?
H1Ab C1A H1Aa 109.5 . . ?
H1Ac C1A S1A 109.5 . . ?
H1Ac C1A H1Aa 109.5 . . ?
H1Ac C1A H1Ab 109.5 . . ?
H2Aa C2A S1A 109.5 . . ?
H2Ab C2A S1A 109.5 . . ?
H2Ab C2A H2Aa 109.5 . . ?
H2Ac C2A S1A 109.5 . . ?
H2Ac C2A H2Aa 109.5 . . ?
H2Ac C2A H2Ab 109.5 . . ?
C1B S1B O1D 102.3(12) . . ?
C2B S1B O1D 109.2(9) . . ?
C2B S1B C1B 85.0(16) . . ?
H1Ba C1B S1B 109.5 . . ?
H1Bb C1B S1B 109.5 . . ?
H1Bb C1B H1Ba 109.5 . . ?
H1Bc C1B S1B 109.5 . . ?
H1Bc C1B H1Ba 109.5 . . ?
H1Bc C1B H1Bb 109.5 . . ?
H2Ba C2B S1B 109.5 . . ?
H2Bb C2B S1B 109.5 . . ?
H2Bb C2B H2Ba 109.5 . . ?
H2Bc C2B S1B 109.5 . . ?
H2Bc C2B H2Ba 109.5 . . ?
H2Bc C2B H2Bb 109.5 . . ?
H1Mb C1M H1Ma 109.5 . . ?
H1Mc C1M H1Ma 109.5 . . ?
H1Mc C1M H1Mb 109.5 . . ?
O1M C1M H1Ma 109.5 . . ?
O1M C1M H1Mb 109.5 . . ?
O1M C1M H1Mc 109.5 . . ?
C1M O1M Mo1 129.7(8) . . ?
H1M O1M Mo1 94(7) . . ?
H1M O1M C1M 135(7) . . ?
Mo1 N2 N1 114.3(5) . . ?
C8 N2 N1 113.9(7) . . ?
C8 N2 Mo1 131.6(7) . . ?
C2M O2M H2M 128(14) . . ?
Mo2 O2M H2M 104(14) . . ?
Mo2 O2M C2M 125.2(10) . . ?
H2Ma C2M O2M 109.5 . . ?
H2Mb C2M O2M 109.5 . . ?
H2Mb C2M H2Ma 109.5 . . ?
H2Mc C2M O2M 109.5 . . ?
H2Mc C2M H2Ma 109.5 . . ?
H2Mc C2M H2Mb 109.5 . . ?
O5 Mo2 O2M 171.0(3) . . ?
O6 Mo2 O2M 83.1(3) . . ?
O6 Mo2 O5 105.8(4) . . ?
N6 Mo2 O2M 74.8(3) . . ?
N6 Mo2 O5 96.4(3) . . ?
N6 Mo2 O6 156.9(4) . . ?
O7 Mo2 O2M 79.6(4) . . ?
O7 Mo2 O5 99.8(4) . . ?
O7 Mo2 O6 97.1(3) . . ?
O7 Mo2 N6 72.5(3) . . ?
O8 Mo2 O2M 79.0(4) . . ?
O8 Mo2 O5 98.3(4) . . ?
O8 Mo2 O6 99.3(3) . . ?
O8 Mo2 N6 83.4(3) . . ?
O8 Mo2 O7 151.1(3) . . ?
H2 C2 C1 119.7(5) . . ?
C3 C2 C1 120.6(8) . . ?
C3 C2 H2 119.7(5) . . ?
C14 N3 N4 105.6(7) . . ?
O9 Mo3 O1D 86.2(4) . . ?
N10 Mo3 O1D 77.7(3) . . ?
N10 Mo3 O9 161.1(4) . . ?
O10 Mo3 O1D 167.6(4) . . ?
O10 Mo3 O9 106.2(5) . . ?
O10 Mo3 N10 90.4(4) . . ?
O11 Mo3 O1D 80.7(3) . . ?
O11 Mo3 O9 95.4(3) . . ?
O11 Mo3 N10 72.5(2) . . ?
O11 Mo3 O10 99.4(3) . . ?
O12 Mo3 O1D 78.6(3) . . ?
O12 Mo3 O9 103.5(4) . . ?
O12 Mo3 N10 83.1(2) . . ?
O12 Mo3 O10 96.4(3) . . ?
O12 Mo3 O11 150.8(3) . . ?
C7 O3 Mo1 120.9(5) . . ?
C4 C3 C2 120.7(7) . . ?
C37 C3 C2 120.1(7) . . ?
C37 C3 C4 119.1(7) . . ?
C12 N4 N3 109.7(7) . . ?
C16 N4 N3 120.1(7) . . ?
C16 N4 C12 130.1(7) . . ?
H4 C4 C3 120.9(5) . . ?
C5 C4 C3 118.2(8) . . ?
C5 C4 H4 120.9(5) . . ?
C12 O4 Mo1 128.3(6) . . ?
C22 N5 N6 111.5(7) . . ?
C6 C5 C4 119.7(8) . . ?
C22 C5 C4 118.7(8) . . ?
C22 C5 C6 121.6(7) . . ?
N5 N6 Mo2 113.1(5) . . ?
C23 N6 Mo2 131.5(6) . . ?
C23 N6 N5 115.2(7) . . ?
C5 C6 C1 121.3(7) . . ?
H6 C6 C1 119.3(5) . . ?
H6 C6 C5 119.3(5) . . ?
C22 O7 Mo2 120.1(6) . . ?
C29 N7 N8 106.9(8) . . ?
C1 C7 N1 120.4(8) . . ?
O3 C7 N1 121.8(8) . . ?
O3 C7 C1 117.7(7) . . ?
C9 C8 N2 120.1(9) . . ?
C13 C8 N2 116.4(8) . . ?
C13 C8 C9 123.5(7) . . ?
C27 O8 Mo2 129.6(6) . . ?
C27 N8 N7 108.3(7) . . ?
C31 N8 N7 120.7(9) . . ?
C31 N8 C27 131.0(9) . . ?
H9a C9 C8 109.4(5) . . ?
H9b C9 C8 109.4(5) . . ?
H9b C9 H9a 108.0 . . ?
C10 C9 C8 111.0(9) . . ?
C10 C9 H9a 109.4(7) . . ?
C10 C9 H9b 109.4(6) . . ?
C37 N9 N10 110.2(7) . . ?
H10a C10 C9 109.7(7) . . ?
H10b C10 C9 109.7(6) . . ?
H10b C10 H10a 108.2 . . ?
C11 C10 C9 109.7(11) . . ?
C11 C10 H10a 109.7(8) . . ?
C11 C10 H10b 109.7(8) . . ?
N9 N10 Mo3 113.9(5) . . ?
C38 N10 Mo3 129.8(5) . . ?
C38 N10 N9 116.1(7) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C44 N11 N12 105.5(7) . . ?
C37 O11 Mo3 119.0(5) . . ?
O4 C12 N4 119.9(8) . . ?
C13 C12 N4 109.5(7) . . ?
C13 C12 O4 130.6(8) . . ?
C42 N12 N11 111.5(7) . . ?
C46 N12 N11 120.5(7) . . ?
C46 N12 C42 127.4(8) . . ?
C42 O12 Mo3 125.6(5) . . ?
C12 C13 C8 125.5(8) . . ?
C14 C13 C8 131.1(9) . . ?
C14 C13 C12 103.4(8) . . ?
C13 C14 N3 111.7(8) . . ?
C15 C14 N3 117.0(8) . . ?
C15 C14 C13 131.2(10) . . ?
H15a C15 C14 109.5 . . ?
H15b C15 C14 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C14 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C17 C16 N4 119.8(9) . . ?
C21 C16 N4 120.2(9) . . ?
C21 C16 C17 120.0(10) . . ?
H17 C17 C16 120.1(6) . . ?
C18 C17 C16 119.9(11) . . ?
C18 C17 H17 120.1(7) . . ?
H18 C18 C17 119.1(7) . . ?
C19 C18 C17 121.8(12) . . ?
C19 C18 H18 119.1(9) . . ?
H19 C19 C18 121.5(9) . . ?
C20 C19 C18 116.9(12) . . ?
C20 C19 H19 121.5(7) . . ?
H20 C20 C19 119.1(7) . . ?
C21 C20 C19 121.7(11) . . ?
C21 C20 H20 119.1(7) . . ?
C20 C21 C16 119.5(11) . . ?
H21 C21 C16 120.3(7) . . ?
H21 C21 C20 120.3(7) . . ?
C5 C22 N5 121.4(7) . . ?
O7 C22 N5 122.6(8) . . ?
O7 C22 C5 115.9(8) . . ?
C24 C23 N6 119.9(8) . . ?
C28 C23 N6 118.1(7) . . ?
C28 C23 C24 121.9(8) . . ?
H24a C24 C23 109.3(5) . . ?
H24b C24 C23 109.3(6) . . ?
H24b C24 H24a 108.0 . . ?
C25 C24 C23 111.5(8) . . ?
C25 C24 H24a 109.3(7) . . ?
C25 C24 H24b 109.3(7) . . ?
H25a C25 C24 109.4(7) . . ?
H25b C25 C24 109.4(7) . . ?
H25b C25 H25a 108.00739287(2) . . ?
C26 C25 C24 111.2(10) . . ?
C26 C25 H25a 109.4(10) . . ?
C26 C25 H25b 109.4(10) . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
N8 C27 O8 119.4(8) . . ?
C28 C27 O8 129.6(9) . . ?
C28 C27 N8 110.8(9) . . ?
C27 C28 C23 126.5(9) . . ?
C29 C28 C23 132.7(8) . . ?
C29 C28 C27 100.8(8) . . ?
C28 C29 N7 113.2(8) . . ?
C30 C29 N7 118.2(10) . . ?
C30 C29 C28 128.6(9) . . ?
H30a C30 C29 109.5 . . ?
H30b C30 C29 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C29 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
C32 C31 N8 123.4(11) . . ?
C36 C31 N8 118.6(10) . . ?
C36 C31 C32 118.0(10) . . ?
H32 C32 C31 119.2(7) . . ?
C33 C32 C31 121.7(13) . . ?
C33 C32 H32 119.2(9) . . ?
H33 C33 C32 120.0(9) . . ?
C34 C33 C32 120.0(13) . . ?
C34 C33 H33 120.0(8) . . ?
H34 C34 C33 119.2(8) . . ?
C35 C34 C33 121.5(12) . . ?
C35 C34 H34 119.2(8) . . ?
H35 C35 C34 121.4(8) . . ?
C36 C35 C34 117.1(14) . . ?
C36 C35 H35 121.4(9) . . ?
C35 C36 C31 121.3(12) . . ?
H36 C36 C31 119.3(6) . . ?
H36 C36 C35 119.3(9) . . ?
N9 C37 C3 120.8(7) . . ?
O11 C37 C3 114.8(7) . . ?
O11 C37 N9 124.4(7) . . ?
C39 C38 N10 122.0(7) . . ?
C43 C38 N10 117.1(7) . . ?
C43 C38 C39 120.9(7) . . ?
H39a C39 C38 109.4(5) . . ?
H39b C39 C38 109.4(5) . . ?
H39b C39 H39a 108.0 . . ?
C40 C39 C38 111.2(10) . . ?
C40 C39 H39a 109.4(7) . . ?
C40 C39 H39b 109.4(6) . . ?
H40a C40 C39 109.1(7) . . ?
H40b C40 C39 109.1(6) . . ?
H40b C40 H40a 107.818124744(18) . . ?
C41 C40 C39 112.7(16) . . ?
C41 C40 H40a 109.1(12) . . ?
C41 C40 H40b 109.1(12) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
O12 C42 N12 122.0(7) . . ?
C43 C42 N12 107.5(7) . . ?
C43 C42 O12 130.6(7) . . ?
C42 C43 C38 124.7(7) . . ?
C44 C43 C38 129.8(8) . . ?
C44 C43 C42 105.3(7) . . ?
C43 C44 N11 110.1(8) . . ?
C45 C44 N11 116.6(8) . . ?
C45 C44 C43 133.4(8) . . ?
H45a C45 C44 109.5 . . ?
H45b C45 C44 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 C44 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
C47 C46 N12 118.3(10) . . ?
C51 C46 N12 120.3(9) . . ?
C51 C46 C47 121.3(10) . . ?
H47 C47 C46 121.0(7) . . ?
C48 C47 C46 117.9(13) . . ?
C48 C47 H47 121.0(9) . . ?
H48 C48 C47 120.1(9) . . ?
C49 C48 C47 119.7(13) . . ?
C49 C48 H48 120.1(7) . . ?
H49 C49 C48 118.8(7) . . ?
C50 C49 C48 122.3(13) . . ?
C50 C49 H49 118.8(10) . . ?
H50 C50 C49 120.9(10) . . ?
C51 C50 C49 118.2(15) . . ?
C51 C50 H50 120.9(9) . . ?
C50 C51 C46 120.4(12) . . ?
H51 C51 C46 119.8(6) . . ?
H51 C51 C50 119.8(9) . . ?

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 N2 C8 C9 3.9(9) . . . . ?
N1 N2 C8 C13 -177.8(8) . . . . ?
N1 C7 C1 C2 171.8(9) . . . . ?
N1 C7 C1 C6 -6.7(11) . . . . ?
N1 C7 O3 Mo1 -7.0(10) . . . . ?
C1 C2 C3 C4 0.7(11) . . . . ?
C1 C2 C3 C37 177.8(9) . . . . ?
C1 C6 C5 C4 2.2(11) . . . . ?
C1 C6 C5 C22 -177.9(9) . . . . ?
C1 C7 O3 Mo1 168.2(6) . . . . ?
Mo1 N2 C8 C9 179.0(8) . . . . ?
Mo1 N2 C8 C13 -2.7(9) . . . . ?
Mo1 O4 C12 N4 -160.0(7) . . . . ?
Mo1 O4 C12 C13 19.6(9) . . . . ?
N2 C8 C9 C10 -85.0(11) . . . . ?
N2 C8 C13 C12 -9.0(11) . . . . ?
N2 C8 C13 C14 171.5(9) . . . . ?
Mo2 N6 N5 C22 -3.4(7) . . . . ?
Mo2 N6 C23 C24 176.5(8) . . . . ?
Mo2 N6 C23 C28 -0.2(9) . . . . ?
Mo2 O7 C22 N5 4.2(8) . . . . ?
Mo2 O7 C22 C5 179.9(7) . . . . ?
Mo2 O8 C27 N8 171.8(9) . . . . ?
Mo2 O8 C27 C28 -14.1(13) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C2 C3 C37 N9 4.3(10) . . . . ?
C2 C3 C37 O11 -174.1(9) . . . . ?
N3 N4 C12 O4 -179.7(7) . . . . ?
N3 N4 C12 C13 0.6(9) . . . . ?
N3 N4 C16 C17 -40.7(10) . . . . ?
N3 N4 C16 C21 139.4(10) . . . . ?
N3 C14 C13 C8 177.6(8) . . . . ?
N3 C14 C13 C12 -2.0(11) . . . . ?
Mo3 N10 N9 C37 -1.4(6) . . . . ?
Mo3 N10 C38 C39 173.2(8) . . . . ?
Mo3 N10 C38 C43 -5.6(7) . . . . ?
Mo3 O11 C37 C3 177.8(6) . . . . ?
Mo3 O11 C37 N9 -0.6(8) . . . . ?
Mo3 O12 C42 N12 -152.1(6) . . . . ?
Mo3 O12 C42 C43 29.7(8) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C3 C4 C5 C22 179.1(9) . . . . ?
C3 C37 N9 N10 -177.0(8) . . . . ?
N4 C12 C13 C8 -178.8(7) . . . . ?
N4 C12 C13 C14 0.8(9) . . . . ?
N4 C16 C17 C18 -179.2(9) . . . . ?
N4 C16 C21 C20 177.2(11) . . . . ?
C4 C5 C22 N5 -15.6(10) . . . . ?
C4 C5 C22 O7 168.7(9) . . . . ?
O4 C12 C13 C8 1.6(12) . . . . ?
O4 C12 C13 C14 -178.8(12) . . . . ?
N5 N6 C23 C24 2.1(10) . . . . ?
N5 N6 C23 C28 -174.6(8) . . . . ?
N5 C22 C5 C6 164.5(9) . . . . ?
N6 C23 C24 C25 83.1(11) . . . . ?
N6 C23 C28 C27 4.5(11) . . . . ?
N6 C23 C28 C29 -175.5(8) . . . . ?
N7 N8 C27 O8 179.2(9) . . . . ?
N7 N8 C27 C28 4.0(9) . . . . ?
N7 N8 C31 C32 -167.7(12) . . . . ?
N7 N8 C31 C36 10.0(11) . . . . ?
N7 C29 C28 C23 -178.7(8) . . . . ?
N7 C29 C28 C27 1.3(10) . . . . ?
C8 C9 C10 C11 177.4(10) . . . . ?
C8 C13 C14 C15 -3.2(16) . . . . ?
O8 C27 N8 C31 -2.7(14) . . . . ?
O8 C27 C28 C23 2.3(15) . . . . ?
O8 C27 C28 C29 -177.7(13) . . . . ?
N8 C27 C28 C23 176.9(8) . . . . ?
N8 C27 C28 C29 -3.1(9) . . . . ?
N8 C31 C32 C33 -179.5(14) . . . . ?
N8 C31 C36 C35 179.7(10) . . . . ?
N9 N10 C38 C39 -1.6(9) . . . . ?
N9 N10 C38 C43 179.6(7) . . . . ?
N10 C38 C39 C40 -87.0(10) . . . . ?
N10 C38 C43 C42 -11.4(10) . . . . ?
N10 C38 C43 C44 174.9(8) . . . . ?
N11 N12 C42 O12 -174.8(7) . . . . ?
N11 N12 C42 C43 3.8(7) . . . . ?
N11 N12 C46 C47 30.8(9) . . . . ?
N11 N12 C46 C51 -145.0(9) . . . . ?
N11 C44 C43 C38 176.0(7) . . . . ?
N11 C44 C43 C42 1.4(8) . . . . ?
C12 C13 C14 C15 177.2(10) . . . . ?
N12 C42 C43 C38 -178.1(6) . . . . ?
N12 C42 C43 C44 -3.1(8) . . . . ?
N12 C46 C47 C48 -175.7(10) . . . . ?
N12 C46 C51 C50 178.5(9) . . . . ?
O12 C42 C43 C38 0.4(12) . . . . ?
O12 C42 C43 C44 175.3(10) . . . . ?
C16 C17 C18 C19 -0.6(12) . . . . ?
C16 C21 C20 C19 4.6(14) . . . . ?
C17 C18 C19 C20 2.4(14) . . . . ?
C18 C19 C20 C21 -4.4(15) . . . . ?
C23 C24 C25 C26 -173.0(13) . . . . ?
C23 C28 C29 C30 1.0(15) . . . . ?
C27 C28 C29 C30 -179.0(10) . . . . ?
C31 C32 C33 C34 0.9(19) . . . . ?
C31 C36 C35 C34 -1.6(14) . . . . ?
C32 C33 C34 C35 -5(2) . . . . ?
C33 C34 C35 C36 5.4(19) . . . . ?
C38 C39 C40 C41 -176.4(13) . . . . ?
C38 C43 C44 C45 -4.4(13) . . . . ?
C42 C43 C44 C45 -179.0(8) . . . . ?
C46 C47 C48 C49 -1.8(12) . . . . ?
C46 C51 C50 C49 -3.9(12) . . . . ?
C47 C48 C49 C50 0.5(16) . . . . ?
C48 C49 C50 C51 2.3(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
S1A O1D 1 1
S1A C1A 1 2
S1A C2A 1 2
S1B O1D 1 1
S1B C1B 1 2
S1B C2B 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5118 0.0126 0.0126
2 0.0200 1.8328 0.0317 0.0451

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
O1D S1A 0.0100 0.0585 -0.0036
O1D C1A 0.0100 0.0663 -0.0042
O1D C2A 0.0100 0.0690 -0.0058
O1D S1B 0.0100 0.0437 -0.0005
O1D C1B 0.0100 0.0597 -0.0052
O1D C2B 0.0100 0.0653 -0.0071
S1A C1A 0.0100 0.2248 0.0006
S1A C2A 0.0100 0.0964 -0.0047
S1A S1B 0.0100 0.0844 0.0253
C1A C2A 0.0100 0.2194 0.0011
S1B C1B 0.0100 0.0829 0.0036
S1B C2B 0.0100 0.0748 0.0113
C1B C2B 0.0100 0.1868 0.0007

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O1D S1A 0.0400
O1D S1B 0.0400
S1A C1A 0.0400
S1A C2A 0.0400
S1B C1B 0.0400
S1B C2B 0.0400

####################################################################### 
# 
# 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 2214331'
loop_
_audit_author_name
_audit_author_address
'Fernando Avecilla'
;University of Coruna
Spain
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C51 H53 Mo3 N13 O15, H2 O'
_chemical_formula_sum            'C51 H55 Mo3 N13 O16'
_chemical_formula_weight         1393.877
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.410(5)
_cell_length_b                   13.710(6)
_cell_length_c                   27.128(12)
_cell_angle_alpha                100.540(15)
_cell_angle_beta                 97.066(16)
_cell_angle_gamma                100.449(16)
_cell_volume                     3339(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    189591
_cell_measurement_theta_max      56.754
_cell_measurement_theta_min      4.460
_diffrn_ambient_temperature      100(2)
_exptl_absorpt_coefficient_mu    0.623
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_description       Prism
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1404.314
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9931
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            141006
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9931
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.24
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9931
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                14113
_reflns_number_total             16684
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.0069
_refine_diff_density_min         -1.3509
_refine_diff_density_rms         0.1480
_refine_ls_d_res_high            0.7471
_refine_ls_d_res_low             9.0949
_refine_ls_goodness_of_fit_ref   1.0707
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     770
_refine_ls_number_reflns         16684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.0707
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+13.7281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1533
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O2W(H2Wa,H2Wb)
2.b Rotating group:
 O3W(H3Wa,H3Wb), O1W(H1Wa,H1Wb)
2.c Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C33(H33a,H33b), C47(H47a,H47b)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3D(H3D), C4(H4), C6(H6), N7(H7), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45)
2.e Idealised Me refined as rotating group:
 C1D(H1Da,H1Db,H1Dc), C2D(H2Da,H2Db,H2Dc), C18(H18a,H18b,H18c), C20(H20a,H20b,
 H20c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C46(H46a,H46b,H46c), C48(H48a,
 H48b,H48c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_disorder_group
Mo1 Mo 0.97332(4) -0.39983(2) 0.750197(13) 0.02486(9) Uani 1.000000 . .
O1D O 1.3341(3) 0.1753(3) 0.90042(14) 0.0392(8) Uani 1.000000 . .
O1 O 1.0960(4) -0.3911(2) 0.80306(12) 0.0357(7) Uani 1.000000 . .
N1 N 0.8546(4) -0.2681(2) 0.68046(13) 0.0262(7) Uani 1.000000 . .
C1 C 0.8852(4) -0.1116(3) 0.73959(14) 0.0222(7) Uani 1.000000 . .
N1D N 1.5582(6) 0.1484(4) 0.8909(3) 0.0656(16) Uani 1.000000 . .
C1D C 1.7062(8) 0.1457(8) 0.9165(4) 0.102(3) Uani 1.000000 . .
H1Da H 1.728(4) 0.081(2) 0.905(2) 0.152(5) Uiso 1.000000 GR .
H1Db H 1.7778(13) 0.198(4) 0.909(2) 0.152(5) Uiso 1.000000 GR .
H1Dc H 1.708(3) 0.157(6) 0.9526(5) 0.152(5) Uiso 1.000000 GR .
Mo2 Mo 1.15358(4) 0.17077(3) 0.949756(13) 0.02725(9) Uani 1.000000 . .
O2 O 0.8094(4) -0.4534(2) 0.76295(12) 0.0364(7) Uani 1.000000 . .
N2 N 0.8697(4) -0.3683(2) 0.67632(12) 0.0224(6) Uani 1.000000 . .
C2 C 0.9498(4) -0.0505(3) 0.78663(14) 0.0238(7) Uani 1.000000 . .
H2 H 1.0049(4) -0.0761(3) 0.81016(14) 0.0285(9) Uiso 1.000000 R .
C2D C 1.5290(10) 0.1307(9) 0.8369(4) 0.100(3) Uani 1.000000 . .
H2Da H 1.576(7) 0.189(2) 0.8258(4) 0.150(5) Uiso 1.000000 GR .
H2Db H 1.566(7) 0.073(4) 0.8228(4) 0.150(5) Uiso 1.000000 GR .
H2Dc H 1.4253(11) 0.118(6) 0.8258(4) 0.150(5) Uiso 1.000000 GR .
O2W O 1.1308(7) -0.4827(4) 0.5426(2) 0.0815(16) Uani 1.000000 . .
H2Wa H 1.132(10) -0.441(6) 0.570(2) 0.122(2) Uiso 1.000000 G .
H2Wb H 1.216(5) -0.466(7) 0.535(3) 0.122(2) Uiso 1.000000 G .
O3W O 0.6545(3) 0.1022(2) 0.56065(10) 0.0230(5) Uani 1.000000 . .
H3Wa H 0.6259(11) 0.101(3) 0.5295(4) 0.0344(8) Uiso 1.000000 GR .
H3Wb H 0.680(3) 0.1649(7) 0.5747(10) 0.0344(8) Uiso 1.000000 GR .
Mo3 Mo 0.46238(3) 0.02728(2) 0.594598(11) 0.01793(8) Uani 1.000000 . .
O3 O 1.0085(3) -0.5197(2) 0.70396(11) 0.0279(6) Uani 1.000000 . .
N3 N 0.8162(4) -0.7013(2) 0.59869(12) 0.0217(6) Uani 1.000000 . .
C3 C 0.9314(4) 0.0493(3) 0.79826(14) 0.0224(7) Uani 1.000000 . .
C3D C 1.4581(6) 0.1678(5) 0.9175(3) 0.0565(15) Uani 1.000000 . .
H3D H 1.4817(6) 0.1770(5) 0.9526(3) 0.0678(19) Uiso 1.000000 R .
O4 O 0.9559(3) -0.2560(2) 0.76365(11) 0.0272(6) Uani 1.000000 . .
N4 N 0.9100(3) -0.6684(2) 0.64421(12) 0.0209(6) Uani 1.000000 . .
C4 C 0.8455(4) 0.0870(3) 0.76374(14) 0.0211(7) Uani 1.000000 . .
H4 H 0.8314(4) 0.1530(3) 0.77197(14) 0.0254(8) Uiso 1.000000 R .
N5 N 1.0172(4) 0.2150(2) 0.84927(12) 0.0241(7) Uani 1.000000 . .
O5 O 1.0119(4) 0.1830(3) 0.98117(12) 0.0389(7) Uani 1.000000 . .
C5 C 0.7809(4) 0.0252(3) 0.71696(14) 0.0194(7) Uani 1.000000 . .
O6 O 1.2343(4) 0.0853(3) 0.97419(13) 0.0449(9) Uani 1.000000 . .
N6 N 1.0867(3) 0.2690(2) 0.89753(12) 0.0223(6) Uani 1.000000 . .
C6 C 0.8005(4) -0.0728(3) 0.70470(13) 0.0205(7) Uani 1.000000 . .
H6 H 0.7575(4) -0.1135(3) 0.67318(13) 0.0245(8) Uiso 1.000000 R .
O7 O 1.0505(3) 0.0785(2) 0.88454(10) 0.0271(6) Uani 1.000000 . .
N7 N 1.2848(5) 0.5570(3) 1.01811(14) 0.0355(9) Uani 1.000000 . .
H7 H 1.3118(5) 0.6162(3) 1.03768(14) 0.0426(10) Uiso 1.000000 R .
C7 C 0.9002(4) -0.2178(3) 0.72585(15) 0.0251(8) Uani 1.000000 . .
O8 O 1.2878(3) 0.2993(2) 0.98635(11) 0.0310(6) Uani 1.000000 . .
N8 N 1.3306(4) 0.4698(3) 1.02530(13) 0.0285(7) Uani 1.000000 . .
C8 C 0.8215(4) -0.4283(3) 0.63177(15) 0.0245(8) Uani 1.000000 . .
O9 O 0.3344(3) -0.0132(2) 0.62883(11) 0.0267(6) Uani 1.000000 . .
N9 N 0.6572(4) 0.1517(2) 0.69330(12) 0.0220(6) Uani 1.000000 . .
C9 C 0.9217(4) -0.5678(3) 0.66171(14) 0.0215(7) Uani 1.000000 . .
O10 O 0.4434(3) -0.0687(2) 0.54268(10) 0.0231(5) Uani 1.000000 . .
N10 N 0.5567(3) 0.1684(2) 0.65500(11) 0.0195(6) Uani 1.000000 . .
C10 C 0.8336(4) -0.5329(3) 0.62664(14) 0.0227(7) Uani 1.000000 . .
O11 O 0.6285(3) -0.00103(19) 0.63712(9) 0.0198(5) Uani 1.000000 . .
N11 N 0.2644(4) 0.3554(3) 0.58254(13) 0.0300(8) Uani 1.000000 . .
C11 C 0.7715(4) -0.6206(3) 0.58814(14) 0.0229(7) Uani 1.000000 . .
O12 O 0.3637(3) 0.1204(2) 0.56324(10) 0.0247(6) Uani 1.000000 . .
N12 N 0.2618(4) 0.2593(2) 0.55521(12) 0.0235(6) Uani 1.000000 . .
C12 C 0.9924(4) -0.7354(3) 0.66298(14) 0.0209(7) Uani 1.000000 . .
C13 C 1.0188(4) -0.8158(3) 0.62879(16) 0.0254(8) Uani 1.000000 . .
H13 H 0.9815(4) -0.8265(3) 0.59441(16) 0.0304(9) Uiso 1.000000 R .
C14 C 1.1012(5) -0.8797(3) 0.64640(17) 0.0292(8) Uani 1.000000 . .
H14 H 1.1191(5) -0.9340(3) 0.62371(17) 0.0351(10) Uiso 1.000000 R .
C15 C 1.1575(4) -0.8638(3) 0.69760(17) 0.0284(8) Uani 1.000000 . .
H15 H 1.2148(4) -0.9061(3) 0.70913(17) 0.0341(10) Uiso 1.000000 R .
C16 C 1.1276(4) -0.7843(3) 0.73138(16) 0.0274(8) Uani 1.000000 . .
H16 H 1.1638(4) -0.7741(3) 0.76583(16) 0.0328(10) Uiso 1.000000 R .
C17 C 1.0449(4) -0.7202(3) 0.71444(15) 0.0257(8) Uani 1.000000 . .
H17 H 1.0245(4) -0.6672(3) 0.73731(15) 0.0308(9) Uiso 1.000000 R .
C18 C 0.6636(5) -0.6341(3) 0.54049(15) 0.0308(9) Uani 1.000000 . .
H18a H 0.7098(12) -0.600(2) 0.5168(5) 0.0462(13) Uiso 1.000000 GR .
H18b H 0.631(3) -0.7051(3) 0.5256(7) 0.0462(13) Uiso 1.000000 GR .
H18c H 0.5813(18) -0.606(2) 0.5486(2) 0.0462(13) Uiso 1.000000 GR .
C19 C 0.7626(5) -0.3896(3) 0.58711(15) 0.0298(9) Uani 1.000000 . .
H19a H 0.7708(5) -0.4353(3) 0.55626(15) 0.0358(10) Uiso 1.000000 R .
H19b H 0.8227(5) -0.3239(3) 0.58769(15) 0.0358(10) Uiso 1.000000 R .
C20 C 0.6047(6) -0.3792(4) 0.5853(2) 0.0454(12) Uani 1.000000 . .
H20a H 0.5746(15) -0.354(3) 0.5558(9) 0.0681(18) Uiso 1.000000 GR .
H20b H 0.5436(8) -0.4443(7) 0.5838(16) 0.0681(18) Uiso 1.000000 GR .
H20c H 0.5956(10) -0.333(2) 0.6153(8) 0.0681(18) Uiso 1.000000 GR .
C21 C 1.0033(4) 0.1187(3) 0.84671(14) 0.0233(7) Uani 1.000000 . .
C22 C 1.0935(4) 0.3666(3) 0.90585(14) 0.0216(7) Uani 1.000000 . .
C23 C 1.2626(4) 0.3908(3) 0.98772(14) 0.0243(8) Uani 1.000000 . .
C24 C 1.1718(4) 0.4267(3) 0.95378(15) 0.0243(8) Uani 1.000000 . .
C25 C 1.1916(5) 0.5315(3) 0.97546(16) 0.0300(9) Uani 1.000000 . .
C26 C 1.4378(5) 0.4761(3) 1.06833(15) 0.0285(8) Uani 1.000000 . .
C27 C 1.4834(6) 0.3923(4) 1.0802(2) 0.0480(13) Uani 1.000000 . .
H27 H 1.4473(6) 0.3288(4) 1.0591(2) 0.0576(16) Uiso 1.000000 R .
C28 C 1.5838(7) 0.4027(4) 1.1240(2) 0.0498(14) Uani 1.000000 . .
H28 H 1.6126(7) 0.3457(4) 1.1325(2) 0.0598(16) Uiso 1.000000 R .
C29 C 1.6401(5) 0.4957(4) 1.15450(16) 0.0356(10) Uani 1.000000 . .
H29 H 1.7056(5) 0.5021(4) 1.18408(16) 0.0427(12) Uiso 1.000000 R .
C30 C 1.6000(5) 0.5801(4) 1.14147(17) 0.0351(10) Uani 1.000000 . .
H30 H 1.6412(5) 0.6439(4) 1.16170(17) 0.0422(12) Uiso 1.000000 R .
C31 C 1.4992(5) 0.5713(3) 1.09867(16) 0.0304(9) Uani 1.000000 . .
H31 H 1.4723(5) 0.6288(3) 1.09012(16) 0.0365(10) Uiso 1.000000 R .
C32 C 1.1186(6) 0.6104(3) 0.95862(18) 0.0413(12) Uani 1.000000 . .
H32a H 1.140(4) 0.6702(11) 0.9852(6) 0.0620(18) Uiso 1.000000 GR .
H32b H 1.154(3) 0.627(2) 0.9288(9) 0.0620(18) Uiso 1.000000 GR .
H32c H 1.0146(7) 0.5849(12) 0.9510(14) 0.0620(18) Uiso 1.000000 GR .
C33 C 1.0242(4) 0.4147(3) 0.86645(15) 0.0256(8) Uani 1.000000 . .
H33a H 1.0702(4) 0.4862(3) 0.87320(15) 0.0308(9) Uiso 1.000000 R .
H33b H 1.0421(4) 0.3836(3) 0.83332(15) 0.0308(9) Uiso 1.000000 R .
C34 C 0.8596(5) 0.4043(4) 0.8653(2) 0.0388(10) Uani 1.000000 . .
H34a H 0.8221(9) 0.441(2) 0.8413(11) 0.0582(16) Uiso 1.000000 GR .
H34b H 0.8123(7) 0.3339(5) 0.8553(14) 0.0582(16) Uiso 1.000000 GR .
H34c H 0.8409(6) 0.432(3) 0.8985(4) 0.0582(16) Uiso 1.000000 GR .
C35 C 0.6841(4) 0.0627(3) 0.68121(13) 0.0188(7) Uani 1.000000 . .
C36 C 0.5289(4) 0.2601(3) 0.66204(15) 0.0228(7) Uani 1.000000 . .
C37 C 0.3532(4) 0.2133(3) 0.58105(14) 0.0215(7) Uani 1.000000 . .
C38 C 0.4222(4) 0.2813(3) 0.62580(15) 0.0244(8) Uani 1.000000 . .
C39 C 0.3578(5) 0.3684(3) 0.62423(16) 0.0295(9) Uani 1.000000 . .
C40 C 0.1675(4) 0.2195(3) 0.50815(15) 0.0233(7) Uani 1.000000 . .
C41 C 0.2092(4) 0.1534(3) 0.47028(15) 0.0249(8) Uani 1.000000 . .
H41 H 0.2991(4) 0.1345(3) 0.47540(15) 0.0299(9) Uiso 1.000000 R .
C42 C 0.1153(5) 0.1161(3) 0.42496(16) 0.0282(8) Uani 1.000000 . .
H42 H 0.1413(5) 0.0703(3) 0.39965(16) 0.0339(10) Uiso 1.000000 R .
C43 C -0.0166(5) 0.1453(3) 0.41633(17) 0.0318(9) Uani 1.000000 . .
H43 H -0.0774(5) 0.1212(3) 0.38507(17) 0.0382(11) Uiso 1.000000 R .
C44 C -0.0583(5) 0.2109(4) 0.45457(19) 0.0370(10) Uani 1.000000 . .
H44 H -0.1482(5) 0.2297(4) 0.44913(19) 0.0444(12) Uiso 1.000000 R .
C45 C 0.0338(5) 0.2488(4) 0.50103(17) 0.0318(9) Uani 1.000000 . .
H45 H 0.0064(5) 0.2927(4) 0.52679(17) 0.0381(11) Uiso 1.000000 R .
C46 C 0.3797(7) 0.4661(4) 0.6620(2) 0.0453(13) Uani 1.000000 . .
H46a H 0.4806(12) 0.5003(15) 0.6674(12) 0.0680(19) Uiso 1.000000 GR .
H46b H 0.319(3) 0.5083(13) 0.6494(7) 0.0680(19) Uiso 1.000000 GR .
H46c H 0.354(4) 0.4525(4) 0.6936(5) 0.0680(19) Uiso 1.000000 GR .
C47 C 0.6073(5) 0.3397(3) 0.70774(16) 0.0272(8) Uani 1.000000 . .
H47a H 0.7057(5) 0.3295(3) 0.71664(16) 0.0326(10) Uiso 1.000000 R .
H47b H 0.6147(5) 0.4063(3) 0.69960(16) 0.0326(10) Uiso 1.000000 R .
C48 C 0.5274(5) 0.3354(4) 0.75250(18) 0.0377(10) Uani 1.000000 . .
H48a H 0.4296(14) 0.345(3) 0.7436(5) 0.0566(15) Uiso 1.000000 GR .
H48b H 0.524(4) 0.2705(11) 0.7615(9) 0.0566(15) Uiso 1.000000 GR .
H48c H 0.578(2) 0.3880(19) 0.7808(5) 0.0566(15) Uiso 1.000000 GR .
O1W O 1.1744(4) -0.3241(3) 0.71829(17) 0.0465(10) Uani 1.000000 . 1
O1B O 1.0903(8) -0.3702(5) 0.7171(2) 0.091(2) Uani 1.000000 . -1
H1Wa H 1.2608(15) -0.299(4) 0.7342(5) 0.0698(15) Uiso 1.000000 GR 1
H1Wb H 1.1780(15) -0.315(4) 0.6882(5) 0.0698(15) Uiso 1.000000 GR 1


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 1.698(3) . ?
Mo1 O2 1.689(3) . ?
Mo1 N2 2.268(3) . ?
Mo1 O3 1.982(3) . ?
Mo1 O4 1.980(3) . ?
Mo1 O1W 2.330(4) . ?
Mo1 O1B 1.548(8) . ?
O1D Mo2 2.288(4) . ?
O1D C3D 1.230(6) . ?
N1 N2 1.392(4) . ?
N1 C7 1.276(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.402(5) . ?
C1 C7 1.472(5) . ?
N1D C1D 1.488(9) . ?
N1D C2D 1.424(11) . ?
N1D C3D 1.292(8) . ?
C1D H1Da 0.9600 . ?
C1D H1Db 0.9600 . ?
C1D H1Dc 0.9600 . ?
Mo2 O5 1.685(4) . ?
Mo2 O6 1.695(3) . ?
Mo2 N6 2.237(3) . ?
Mo2 O7 1.996(3) . ?
Mo2 O8 1.983(3) . ?
N2 C8 1.307(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(5) . ?
C2D H2Da 0.9600 . ?
C2D H2Db 0.9600 . ?
C2D H2Dc 0.9600 . ?
O2W H2Wa 0.8507 . ?
O2W H2Wb 0.8498 . ?
O3W H3Wa 0.8520 . ?
O3W H3Wb 0.8515 . ?
O3W Mo3 2.292(3) . ?
Mo3 O9 1.686(3) . ?
Mo3 O10 1.709(3) . ?
Mo3 N10 2.253(3) . ?
Mo3 O11 1.966(3) . ?
Mo3 O12 1.962(3) . ?
O3 C9 1.309(5) . ?
N3 N4 1.375(4) . ?
N3 C11 1.318(5) . ?
C3 C4 1.393(5) . ?
C3 C21 1.477(5) . ?
C3D H3D 0.9300 . ?
O4 C7 1.328(5) . ?
N4 C9 1.354(5) . ?
N4 C12 1.427(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(5) . ?
N5 N6 1.396(4) . ?
N5 C21 1.290(5) . ?
C5 C6 1.376(5) . ?
C5 C35 1.473(5) . ?
N6 C22 1.304(5) . ?
C6 H6 0.9300 . ?
O7 C21 1.319(5) . ?
N7 H7 0.8600 . ?
N7 N8 1.380(5) . ?
N7 C25 1.312(5) . ?
O8 C23 1.313(5) . ?
N8 C23 1.344(5) . ?
N8 C26 1.425(5) . ?
C8 C10 1.442(5) . ?
C8 C19 1.494(5) . ?
N9 N10 1.397(4) . ?
N9 C35 1.284(5) . ?
C9 C10 1.392(5) . ?
N10 C36 1.315(5) . ?
C10 C11 1.419(5) . ?
O11 C35 1.329(4) . ?
N11 N12 1.383(5) . ?
N11 C39 1.307(6) . ?
C11 C18 1.502(5) . ?
O12 C37 1.303(4) . ?
N12 C37 1.356(5) . ?
N12 C40 1.416(5) . ?
C12 C13 1.385(5) . ?
C12 C17 1.387(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(6) . ?
C17 H17 0.9300 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C19 C20 1.514(7) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C22 C24 1.437(5) . ?
C22 C33 1.498(5) . ?
C23 C24 1.395(5) . ?
C24 C25 1.418(6) . ?
C25 C32 1.491(6) . ?
C26 C27 1.374(7) . ?
C26 C31 1.390(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.392(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.361(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(6) . ?
C31 H31 0.9300 . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C33 C34 1.526(6) . ?
C34 H34a 0.9600 . ?
C34 H34b 0.9600 . ?
C34 H34c 0.9600 . ?
C36 C38 1.423(6) . ?
C36 C47 1.504(5) . ?
C37 C38 1.391(5) . ?
C38 C39 1.439(5) . ?
C39 C46 1.495(6) . ?
C40 C41 1.385(6) . ?
C40 C45 1.390(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.376(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(7) . ?
C45 H45 0.9300 . ?
C46 H46a 0.9600 . ?
C46 H46b 0.9600 . ?
C46 H46c 0.9600 . ?
C47 H47a 0.9700 . ?
C47 H47b 0.9700 . ?
C47 C48 1.509(6) . ?
C48 H48a 0.9600 . ?
C48 H48b 0.9600 . ?
C48 H48c 0.9600 . ?
O1W H1Wa 0.8499 . ?
O1W H1Wb 0.8500 . ?

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
O2 Mo1 O1 105.71(16) . . ?
N2 Mo1 O1 160.51(14) . . ?
N2 Mo1 O2 92.27(14) . . ?
O3 Mo1 O1 101.97(14) . . ?
O3 Mo1 O2 98.08(14) . . ?
O3 Mo1 N2 82.42(11) . . ?
O4 Mo1 O1 96.63(13) . . ?
O4 Mo1 O2 99.28(15) . . ?
O4 Mo1 N2 72.63(11) . . ?
O4 Mo1 O3 149.99(12) . . ?
O1W Mo1 O1 85.01(16) . . ?
O1W Mo1 O2 169.26(16) . . ?
O1W Mo1 N2 77.02(14) . . ?
O1W Mo1 O3 79.86(14) . . ?
O1W Mo1 O4 78.52(14) . . ?
O1B Mo1 O1 95.0(2) . . ?
O1B Mo1 O2 157.2(3) . . ?
O1B Mo1 N2 68.8(2) . . ?
O1B Mo1 O3 67.9(2) . . ?
O1B Mo1 O4 87.4(2) . . ?
O1B Mo1 O1W 14.2(3) . . ?
C3D O1D Mo2 120.7(4) . . ?
C7 N1 N2 110.7(3) . . ?
C6 C1 C2 119.8(3) . . ?
C7 C1 C2 121.4(3) . . ?
C7 C1 C6 118.8(3) . . ?
C2D N1D C1D 119.3(7) . . ?
C3D N1D C1D 120.2(7) . . ?
C3D N1D C2D 120.5(6) . . ?
H1Da C1D N1D 109.5 . . ?
H1Db C1D N1D 109.5 . . ?
H1Db C1D H1Da 109.5 . . ?
H1Dc C1D N1D 109.5 . . ?
H1Dc C1D H1Da 109.5 . . ?
H1Dc C1D H1Db 109.5 . . ?
O5 Mo2 O1D 170.15(15) . . ?
O6 Mo2 O1D 84.44(17) . . ?
O6 Mo2 O5 105.40(18) . . ?
N6 Mo2 O1D 78.27(12) . . ?
N6 Mo2 O5 92.00(14) . . ?
N6 Mo2 O6 161.63(16) . . ?
O7 Mo2 O1D 77.83(12) . . ?
O7 Mo2 O5 100.95(14) . . ?
O7 Mo2 O6 97.46(14) . . ?
O7 Mo2 N6 72.99(11) . . ?
O8 Mo2 O1D 79.97(13) . . ?
O8 Mo2 O5 97.41(15) . . ?
O8 Mo2 O6 100.61(15) . . ?
O8 Mo2 N6 82.56(12) . . ?
O8 Mo2 O7 149.73(13) . . ?
N1 N2 Mo1 113.0(2) . . ?
C8 N2 Mo1 130.8(3) . . ?
C8 N2 N1 116.2(3) . . ?
H2 C2 C1 120.2(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2(2) . . ?
H2Da C2D N1D 109.5 . . ?
H2Db C2D N1D 109.5 . . ?
H2Db C2D H2Da 109.5 . . ?
H2Dc C2D N1D 109.5 . . ?
H2Dc C2D H2Da 109.5 . . ?
H2Dc C2D H2Db 109.5 . . ?
H2Wb O2W H2Wa 104.5 . . ?
H3Wb O3W H3Wa 104.4 . . ?
Mo3 O3W H3Wa 109.4 . . ?
Mo3 O3W H3Wb 109.6 . . ?
O9 Mo3 O3W 170.15(12) . . ?
O10 Mo3 O3W 83.78(11) . . ?
O10 Mo3 O9 105.63(14) . . ?
N10 Mo3 O3W 78.42(10) . . ?
N10 Mo3 O9 91.96(13) . . ?
N10 Mo3 O10 161.64(12) . . ?
O11 Mo3 O3W 79.25(10) . . ?
O11 Mo3 O9 96.05(12) . . ?
O11 Mo3 O10 99.58(11) . . ?
O11 Mo3 N10 72.83(11) . . ?
O12 Mo3 O3W 81.96(11) . . ?
O12 Mo3 O9 98.99(13) . . ?
O12 Mo3 O10 99.45(12) . . ?
O12 Mo3 N10 82.58(11) . . ?
O12 Mo3 O11 151.52(11) . . ?
C9 O3 Mo1 124.6(2) . . ?
C11 N3 N4 106.0(3) . . ?
C4 C3 C2 120.5(3) . . ?
C21 C3 C2 121.6(3) . . ?
C21 C3 C4 117.9(3) . . ?
N1D C3D O1D 125.5(7) . . ?
H3D C3D O1D 117.2(4) . . ?
H3D C3D N1D 117.2(4) . . ?
C7 O4 Mo1 119.3(2) . . ?
C9 N4 N3 110.7(3) . . ?
C12 N4 N3 119.8(3) . . ?
C12 N4 C9 129.0(3) . . ?
H4 C4 C3 120.2(2) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2(2) . . ?
C21 N5 N6 110.4(3) . . ?
C6 C5 C4 120.5(3) . . ?
C35 C5 C4 119.9(3) . . ?
C35 C5 C6 119.5(3) . . ?
N5 N6 Mo2 113.8(2) . . ?
C22 N6 Mo2 130.6(3) . . ?
C22 N6 N5 115.4(3) . . ?
C5 C6 C1 120.2(3) . . ?
H6 C6 C1 119.9(2) . . ?
H6 C6 C5 119.9(2) . . ?
C21 O7 Mo2 118.7(2) . . ?
N8 N7 H7 126.9(2) . . ?
C25 N7 H7 126.9(2) . . ?
C25 N7 N8 106.2(3) . . ?
C1 C7 N1 119.8(3) . . ?
O4 C7 N1 124.3(4) . . ?
O4 C7 C1 115.8(3) . . ?
C23 O8 Mo2 125.7(3) . . ?
C23 N8 N7 110.6(3) . . ?
C26 N8 N7 118.5(3) . . ?
C26 N8 C23 130.9(4) . . ?
C10 C8 N2 117.4(3) . . ?
C19 C8 N2 121.7(4) . . ?
C19 C8 C10 120.9(3) . . ?
C35 N9 N10 110.3(3) . . ?
N4 C9 O3 121.2(3) . . ?
C10 C9 O3 131.0(3) . . ?
C10 C9 N4 107.7(3) . . ?
N9 N10 Mo3 112.4(2) . . ?
C36 N10 Mo3 132.2(3) . . ?
C36 N10 N9 115.2(3) . . ?
C9 C10 C8 123.6(3) . . ?
C11 C10 C8 132.3(4) . . ?
C11 C10 C9 104.1(3) . . ?
C35 O11 Mo3 118.4(2) . . ?
C39 N11 N12 106.2(3) . . ?
C10 C11 N3 111.5(3) . . ?
C18 C11 N3 118.1(3) . . ?
C18 C11 C10 130.4(4) . . ?
C37 O12 Mo3 130.9(2) . . ?
C37 N12 N11 110.5(3) . . ?
C40 N12 N11 120.9(3) . . ?
C40 N12 C37 128.5(3) . . ?
C13 C12 N4 118.7(3) . . ?
C17 C12 N4 120.6(3) . . ?
C17 C12 C13 120.7(4) . . ?
H13 C13 C12 120.4(2) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4(2) . . ?
H14 C14 C13 119.7(2) . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7(2) . . ?
H15 C15 C14 120.3(2) . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3(2) . . ?
H16 C16 C15 119.7(2) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7(2) . . ?
C16 C17 C12 119.4(4) . . ?
H17 C17 C12 120.3(2) . . ?
H17 C17 C16 120.3(2) . . ?
H18a C18 C11 109.5 . . ?
H18b C18 C11 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C11 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C8 108.7(2) . . ?
H19b C19 C8 108.7(2) . . ?
H19b C19 H19a 107.6 . . ?
C20 C19 C8 114.2(4) . . ?
C20 C19 H19a 108.7(3) . . ?
C20 C19 H19b 108.7(3) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
N5 C21 C3 118.0(3) . . ?
O7 C21 C3 117.9(3) . . ?
O7 C21 N5 124.1(3) . . ?
C24 C22 N6 117.7(3) . . ?
C33 C22 N6 121.2(3) . . ?
C33 C22 C24 121.1(3) . . ?
N8 C23 O8 121.9(4) . . ?
C24 C23 O8 130.4(4) . . ?
C24 C23 N8 107.7(3) . . ?
C23 C24 C22 123.9(4) . . ?
C25 C24 C22 131.6(4) . . ?
C25 C24 C23 104.2(3) . . ?
C24 C25 N7 111.3(4) . . ?
C32 C25 N7 118.5(4) . . ?
C32 C25 C24 130.1(4) . . ?
C27 C26 N8 122.5(4) . . ?
C31 C26 N8 118.1(4) . . ?
C31 C26 C27 119.4(4) . . ?
H27 C27 C26 120.1(3) . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.1(3) . . ?
H28 C28 C27 119.8(3) . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8(3) . . ?
H29 C29 C28 120.1(3) . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1(3) . . ?
H30 C30 C29 119.7(3) . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7(3) . . ?
C30 C31 C26 119.8(4) . . ?
H31 C31 C26 120.1(3) . . ?
H31 C31 C30 120.1(3) . . ?
H32a C32 C25 109.5 . . ?
H32b C32 C25 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C25 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 C22 109.0(2) . . ?
H33b C33 C22 109.0(2) . . ?
H33b C33 H33a 107.8 . . ?
C34 C33 C22 112.8(3) . . ?
C34 C33 H33a 109.0(2) . . ?
C34 C33 H33b 109.0(3) . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
N9 C35 C5 120.4(3) . . ?
O11 C35 C5 115.9(3) . . ?
O11 C35 N9 123.7(3) . . ?
C38 C36 N10 118.4(3) . . ?
C47 C36 N10 120.4(4) . . ?
C47 C36 C38 121.2(3) . . ?
N12 C37 O12 121.0(3) . . ?
C38 C37 O12 130.9(3) . . ?
C38 C37 N12 108.1(3) . . ?
C37 C38 C36 124.0(3) . . ?
C39 C38 C36 132.6(4) . . ?
C39 C38 C37 103.4(3) . . ?
C38 C39 N11 111.7(4) . . ?
C46 C39 N11 117.8(4) . . ?
C46 C39 C38 130.5(4) . . ?
C41 C40 N12 120.2(3) . . ?
C45 C40 N12 118.5(4) . . ?
C45 C40 C41 121.3(4) . . ?
H41 C41 C40 120.6(2) . . ?
C42 C41 C40 118.8(4) . . ?
C42 C41 H41 120.6(2) . . ?
H42 C42 C41 119.4(2) . . ?
C43 C42 C41 121.3(4) . . ?
C43 C42 H42 119.4(3) . . ?
H43 C43 C42 120.2(3) . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2(3) . . ?
H44 C44 C43 119.9(3) . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9(3) . . ?
C44 C45 C40 118.7(4) . . ?
H45 C45 C40 120.7(3) . . ?
H45 C45 C44 120.7(3) . . ?
H46a C46 C39 109.5 . . ?
H46b C46 C39 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C39 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H47a C47 C36 109.4(2) . . ?
H47b C47 C36 109.4(2) . . ?
H47b C47 H47a 108.0 . . ?
C48 C47 C36 111.1(3) . . ?
C48 C47 H47a 109.4(3) . . ?
C48 C47 H47b 109.4(3) . . ?
H48a C48 C47 109.5 . . ?
H48b C48 C47 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C47 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H1Wa O1W Mo1 127.6 . . ?
H1Wb O1W Mo1 127.9 . . ?
H1Wb O1W H1Wa 104.5 . . ?

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 N2 N1 C7 -1.5(3) . . . . ?
Mo1 N2 C8 C10 -0.0(4) . . . . ?
Mo1 N2 C8 C19 -177.2(3) . . . . ?
Mo1 O3 C9 N4 -149.6(3) . . . . ?
Mo1 O3 C9 C10 33.1(4) . . . . ?
Mo1 O4 C7 N1 0.7(3) . . . . ?
Mo1 O4 C7 C1 177.4(3) . . . . ?
O1D C3D N1D C1D 177.4(7) . . . . ?
O1D C3D N1D C2D -1.8(9) . . . . ?
N1 N2 C8 C10 -179.0(3) . . . . ?
N1 N2 C8 C19 3.8(4) . . . . ?
N1 C7 C1 C2 -171.8(4) . . . . ?
N1 C7 C1 C6 10.0(5) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
C1 C2 C3 C21 -177.1(4) . . . . ?
C1 C6 C5 C4 0.5(4) . . . . ?
C1 C6 C5 C35 -176.2(3) . . . . ?
Mo2 N6 N5 C21 2.2(3) . . . . ?
Mo2 N6 C22 C24 9.0(4) . . . . ?
Mo2 N6 C22 C33 -172.1(3) . . . . ?
Mo2 O7 C21 C3 178.1(3) . . . . ?
Mo2 O7 C21 N5 -1.3(3) . . . . ?
Mo2 O8 C23 N8 157.2(3) . . . . ?
Mo2 O8 C23 C24 -24.5(4) . . . . ?
N2 C8 C10 C9 -15.3(5) . . . . ?
N2 C8 C10 C11 167.1(3) . . . . ?
N2 C8 C19 C20 -81.8(4) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C2 C3 C21 N5 160.4(4) . . . . ?
C2 C3 C21 O7 -19.1(4) . . . . ?
Mo3 N10 N9 C35 7.9(3) . . . . ?
Mo3 N10 C36 C38 -1.4(4) . . . . ?
Mo3 N10 C36 C47 177.9(3) . . . . ?
Mo3 O11 C35 C5 164.9(2) . . . . ?
Mo3 O11 C35 N9 -14.9(3) . . . . ?
Mo3 O12 C37 N12 -170.6(3) . . . . ?
Mo3 O12 C37 C38 8.6(4) . . . . ?
O3 C9 N4 N3 -178.2(4) . . . . ?
O3 C9 N4 C12 -6.7(5) . . . . ?
O3 C9 C10 C8 -0.6(5) . . . . ?
O3 C9 C10 C11 177.6(5) . . . . ?
N3 N4 C9 C10 -0.3(3) . . . . ?
N3 N4 C12 C13 23.2(4) . . . . ?
N3 N4 C12 C17 -156.8(3) . . . . ?
N3 C11 C10 C8 178.3(3) . . . . ?
N3 C11 C10 C9 0.3(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C35 177.1(3) . . . . ?
C3 C21 N5 N6 179.8(3) . . . . ?
N4 C9 C10 C8 -178.2(3) . . . . ?
N4 C9 C10 C11 -0.0(3) . . . . ?
N4 C12 C13 C14 178.6(3) . . . . ?
N4 C12 C17 C16 -178.2(4) . . . . ?
C4 C5 C35 N9 -1.0(4) . . . . ?
C4 C5 C35 O11 179.2(3) . . . . ?
N5 N6 C22 C24 -176.2(3) . . . . ?
N5 N6 C22 C33 2.7(4) . . . . ?
C5 C35 N9 N10 -176.5(3) . . . . ?
N6 C22 C24 C23 12.2(4) . . . . ?
N6 C22 C24 C25 -175.7(4) . . . . ?
N6 C22 C33 C34 80.4(4) . . . . ?
N7 N8 C23 O8 -179.7(3) . . . . ?
N7 N8 C23 C24 1.6(4) . . . . ?
N7 N8 C26 C27 176.0(5) . . . . ?
N7 N8 C26 C31 -5.0(5) . . . . ?
N7 C25 C24 C22 -173.2(3) . . . . ?
N7 C25 C24 C23 0.1(4) . . . . ?
O8 C23 N8 C26 1.2(5) . . . . ?
O8 C23 C24 C22 -5.6(5) . . . . ?
O8 C23 C24 C25 -179.5(5) . . . . ?
N8 C23 C24 C22 172.9(3) . . . . ?
N8 C23 C24 C25 -1.0(4) . . . . ?
N8 C26 C27 C28 -177.2(5) . . . . ?
N8 C26 C31 C30 178.1(4) . . . . ?
C8 C10 C11 C18 -4.0(6) . . . . ?
N9 N10 C36 C38 -177.0(3) . . . . ?
N9 N10 C36 C47 2.3(4) . . . . ?
C9 C10 C11 C18 178.1(3) . . . . ?
N10 C36 C38 C37 -5.3(4) . . . . ?
N10 C36 C38 C39 173.8(4) . . . . ?
N10 C36 C47 C48 -87.8(4) . . . . ?
N11 N12 C37 O12 177.2(3) . . . . ?
N11 N12 C37 C38 -2.0(3) . . . . ?
N11 N12 C40 C41 147.9(4) . . . . ?
N11 N12 C40 C45 -31.8(4) . . . . ?
N11 C39 C38 C36 178.9(3) . . . . ?
N11 C39 C38 C37 -1.9(4) . . . . ?
O12 C37 N12 C40 0.2(5) . . . . ?
O12 C37 C38 C36 2.4(5) . . . . ?
O12 C37 C38 C39 -176.9(5) . . . . ?
N12 C37 C38 C36 -178.4(3) . . . . ?
N12 C37 C38 C39 2.3(4) . . . . ?
N12 C40 C41 C42 -179.9(4) . . . . ?
N12 C40 C45 C44 179.1(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C12 C17 C16 C15 -0.5(5) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C22 C24 C25 C32 10.5(6) . . . . ?
C23 C24 C25 C32 -176.3(4) . . . . ?
C26 C27 C28 C29 -1.7(7) . . . . ?
C26 C31 C30 C29 -0.2(5) . . . . ?
C27 C28 C29 C30 -1.3(7) . . . . ?
C28 C29 C30 C31 2.3(6) . . . . ?
C36 C38 C39 C46 -2.2(6) . . . . ?
C37 C38 C39 C46 177.1(4) . . . . ?
C40 C41 C42 C43 1.6(5) . . . . ?
C40 C45 C44 C43 0.0(5) . . . . ?
C41 C42 C43 C44 -2.2(5) . . . . ?
C42 C43 C44 C45 1.3(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
1 -0.341 0.000 0.000 715.5 172.0 ?
2 0.000 0.000 0.500 17.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound5a
_database_code_depnum_ccdc_archive 'CCDC 2214333'
loop_
_audit_author_name
_audit_author_address
'Fernando Avecilla'
;University of Coruna
Spain
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C62 H52 Mo3 N12 O15, C3 H7 N O, 0.5(C2 H6 O)'
_chemical_formula_sum            'C66 H62 Mo3 N13 O16.5'
_chemical_formula_weight         1589.099
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.723(8)
_cell_length_b                   14.233(6)
_cell_length_c                   28.309(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.119(14)
_cell_angle_gamma                90
_cell_volume                     7247(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    254934
_cell_measurement_theta_max      57.169
_cell_measurement_theta_min      4.685
_diffrn_ambient_temperature      100(2)
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_description       Prism
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             3208.808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.9961
_diffrn_reflns_Laue_measured_fraction_max 0.9915
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            140895
_diffrn_reflns_point_group_measured_fraction_full 0.9961
_diffrn_reflns_point_group_measured_fraction_max 0.9915
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.22
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9915
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -25
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              -17
_reflns_number_gt                15148
_reflns_number_total             18119
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.6809
_refine_diff_density_min         -1.8988
_refine_diff_density_rms         0.1396
_refine_ls_d_res_high            0.7462
_refine_ls_d_res_low             9.1849
_refine_ls_goodness_of_fit_ref   1.0643
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    111
_refine_ls_number_parameters     914
_refine_ls_number_reflns         18119
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.0642
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+15.4226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1648
_olex2_refinement_description    
;
1. Restrained distances
 O1M-H1M
 0.85 with sigma of 0.01
 Mo1-H1M
 2.863633 with sigma of 0.02
 C1M-H1M
 1.897467 with sigma of 0.02
2. Others
 Fixed Sof: O2M(0.5) H2M(0.5) C3M(0.5) H3Ma(0.5) H3Mb(0.5) C4M(0.5) H4Ma(0.5)
 H4Mb(0.5) H4Mc(0.5)
3.a Rotating group:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
3.b Secondary CH2 refined with riding coordinates:
 C1M(H1Ma,H1Mb), C3M(H3Ma,H3Mb)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3D(H3D), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59)
3.d Idealised Me refined as rotating group:
 C1D(H1Da,H1Db,H1Dc), C2D(H2Da,H2Db,H2Dc), C2M(H2Ma,H2Mb,H2Mc), C4M(H4Ma,H4Mb,
 H4Mc), C24(H24a,H24b,H24c), C42(H42a,H42b,H42c), C60(H60a,H60b,H60c)
3.e Idealised tetrahedral OH refined as rotating group:
 O2M(H2M)
;
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_refinement_flags_posn
Mo1 Mo 0.42995(2) 0.34994(2) -0.087763(12) 0.03444(10) Uani 1.000000 D
O1W O 0.06328(14) -0.16605(19) -0.13897(9) 0.0305(5) Uani 1.000000 .
H1Wa H 0.0578(10) -0.169(2) -0.16976(11) 0.0458(8) Uiso 1.000000 GR
H1Wb H 0.02703(16) -0.1974(15) -0.1346(11) 0.0458(8) Uiso 1.000000 GR
O1M O 0.31026(18) 0.3999(2) -0.11987(13) 0.0478(7) Uani 1.000000 D
H1M H 0.2767(11) 0.368(3) -0.1398(18) 0.0717(11) Uiso 1.000000 DR
O1 O 0.51426(18) 0.2982(2) -0.07305(13) 0.0497(8) Uani 1.000000 .
N1 N 0.33225(19) 0.1713(2) -0.11005(12) 0.0330(7) Uani 1.000000 .
C1 C 0.2961(2) 0.1556(3) -0.03689(14) 0.0312(8) Uani 1.000000 .
O1D O 0.2019(2) 0.2947(3) -0.1724(2) 0.0803(14) Uani 1.000000 .
N1D N 0.1368(2) 0.1761(3) -0.15119(17) 0.0524(10) Uani 1.000000 .
C1D C 0.1153(4) 0.2259(4) -0.1126(2) 0.0609(14) Uani 1.000000 .
H1Da H 0.139(2) 0.2862(13) -0.1076(12) 0.091(2) Uiso 1.000000 GR
H1Db H 0.0624(4) 0.234(3) -0.1220(8) 0.091(2) Uiso 1.000000 GR
H1Dc H 0.130(2) 0.1903(16) -0.0827(5) 0.091(2) Uiso 1.000000 GR
C1M C 0.2752(3) 0.4766(4) -0.1019(2) 0.0616(14) Uani 1.000000 D
H1Ma H 0.3099(3) 0.5286(4) -0.0933(2) 0.0739(17) Uiso 1.000000 R
H1Mb H 0.2326(3) 0.4977(4) -0.1279(2) 0.0739(17) Uiso 1.000000 R
Mo2 Mo 0.176323(17) -0.23920(2) -0.096628(11) 0.02582(8) Uani 1.000000 .
O2W O 0.28227(14) 0.16857(17) 0.18970(9) 0.0289(5) Uani 1.000000 .
H2Wa H 0.3063(4) 0.170(3) 0.1682(3) 0.0433(8) Uiso 1.000000 GR
H2Wb H 0.2864(3) 0.1120(8) 0.1997(12) 0.0433(8) Uiso 1.000000 GR
O2 O 0.4409(2) 0.4500(2) -0.05402(12) 0.0507(8) Uani 1.000000 .
N2 N 0.37533(18) 0.2251(2) -0.13294(12) 0.0319(7) Uani 1.000000 .
C2 C 0.2812(2) 0.2010(3) 0.00266(13) 0.0313(8) Uani 1.000000 .
H2 H 0.3012(2) 0.2601(3) 0.01224(13) 0.0376(9) Uiso 1.000000 R
C2D C 0.1119(3) 0.0801(4) -0.1611(2) 0.0560(12) Uani 1.000000 .
H2Da H 0.0599(6) 0.0795(4) -0.1782(14) 0.0841(18) Uiso 1.000000 GR
H2Db H 0.1394(17) 0.0505(10) -0.1810(13) 0.0841(18) Uiso 1.000000 GR
H2Dc H 0.120(2) 0.0466(9) -0.1306(2) 0.0841(18) Uiso 1.000000 GR
C2M C 0.2502(4) 0.4503(5) -0.0583(2) 0.0680(16) Uani 1.000000 .
H2Ma H 0.2120(16) 0.403(2) -0.0674(4) 0.0816(19) Uiso 1.000000 GR
H2Mb H 0.2915(6) 0.426(3) -0.0331(6) 0.0816(19) Uiso 1.000000 GR
H2Mc H 0.231(2) 0.5049(7) -0.0460(9) 0.0816(19) Uiso 1.000000 GR
O2M O 0.3936(3) 0.1680(4) 0.1480(2) 0.0351(12) Uani 0.500000 .
H2M H 0.395(6) 0.2106(10) 0.1288(18) 0.0527(18) Uiso 0.500000 GR
C3M C 0.4078(8) 0.0857(9) 0.1292(6) 0.074(4) Uani 0.500000 .
H3Ma H 0.3626(8) 0.0486(9) 0.1194(6) 0.089(4) Uiso 0.500000 R
H3Mb H 0.4246(8) 0.0971(9) 0.1002(6) 0.089(4) Uiso 0.500000 R
Mo3 Mo 0.159128(15) 0.201332(18) 0.152961(10) 0.02096(8) Uani 1.000000 .
N3 N 0.47291(18) 0.3126(2) -0.25740(11) 0.0302(6) Uani 1.000000 .
O3 O 0.38059(17) 0.2750(2) -0.04661(10) 0.0404(7) Uani 1.000000 .
C3 C 0.2362(2) 0.1576(2) 0.02802(12) 0.0270(7) Uani 1.000000 .
C3D C 0.1782(3) 0.2143(4) -0.1764(2) 0.0585(13) Uani 1.000000 .
H3D H 0.1907(3) 0.1765(4) -0.1997(2) 0.0702(16) Uiso 1.000000 R
C4M C 0.4554(8) 0.0424(10) 0.1595(5) 0.074(3) Uani 0.500000 .
H4Ma H 0.5028(12) 0.072(4) 0.164(3) 0.110(5) Uiso 0.500000 GR
H4Mb H 0.443(3) 0.042(6) 0.1904(11) 0.110(5) Uiso 0.500000 GR
H4Mc H 0.457(4) -0.021(2) 0.1485(19) 0.110(5) Uiso 0.500000 GR
O4 O 0.43274(17) 0.40035(19) -0.15262(10) 0.0369(6) Uani 1.000000 .
N4 N 0.47013(17) 0.3818(2) -0.22372(11) 0.0290(6) Uani 1.000000 .
C4 C 0.2070(2) 0.0695(2) 0.01372(12) 0.0260(7) Uani 1.000000 .
H4 H 0.1767(2) 0.0409(2) 0.03051(12) 0.0312(8) Uiso 1.000000 R
O5 O 0.19253(16) -0.23916(19) -0.15255(10) 0.0351(6) Uani 1.000000 .
N5 N 0.15038(17) -0.1090(2) -0.01611(11) 0.0273(6) Uani 1.000000 .
C5 C 0.2227(2) 0.0234(2) -0.02562(12) 0.0263(7) Uani 1.000000 .
O6 O 0.25156(18) -0.2914(2) -0.05788(12) 0.0427(7) Uani 1.000000 .
N6 N 0.12430(17) -0.1959(2) -0.03714(11) 0.0262(6) Uani 1.000000 .
C6 C 0.2674(2) 0.0666(3) -0.05073(13) 0.0292(7) Uani 1.000000 .
H6 H 0.2783(2) 0.0359(3) -0.07692(13) 0.0350(9) Uiso 1.000000 R
O7 O 0.20542(14) -0.10774(17) -0.07962(9) 0.0291(5) Uani 1.000000 .
N7 N -0.03107(17) -0.4505(2) -0.06039(12) 0.0316(6) Uani 1.000000 .
C7 C 0.3395(2) 0.2026(3) -0.06634(14) 0.0336(8) Uani 1.000000 .
O8 O 0.10719(16) -0.34556(17) -0.10297(10) 0.0329(6) Uani 1.000000 .
N8 N 0.01705(17) -0.4449(2) -0.08958(12) 0.0296(6) Uani 1.000000 .
C8 C 0.3757(2) 0.1993(3) -0.17706(14) 0.0297(7) Uani 1.000000 .
O9 O 0.07244(15) 0.2431(2) 0.12645(11) 0.0377(6) Uani 1.000000 .
N9 N 0.23777(17) 0.2895(2) 0.08060(11) 0.0259(6) Uani 1.000000 .
C9 C 0.3340(2) 0.1162(3) -0.20191(14) 0.0344(8) Uani 1.000000 .
O10 O 0.14476(14) 0.09694(16) 0.17725(9) 0.0267(5) Uani 1.000000 .
N10 N 0.21718(16) 0.31581(19) 0.12262(10) 0.0230(5) Uani 1.000000 .
C10 C 0.3406(3) 0.0291(3) -0.17998(19) 0.0511(12) Uani 1.000000 .
H10 H 0.3732(3) 0.0201(3) -0.14892(19) 0.0613(14) Uiso 1.000000 R
O11 O 0.18381(15) 0.15116(17) 0.09487(9) 0.0292(5) Uani 1.000000 .
N11 N 0.21384(17) 0.51524(19) 0.24926(11) 0.0275(6) Uani 1.000000 .
C11 C 0.2978(4) -0.0458(4) -0.2047(3) 0.0750(19) Uani 1.000000 .
H11 H 0.3017(4) -0.1046(4) -0.1899(3) 0.090(2) Uiso 1.000000 R
O12 O 0.18052(15) 0.28290(16) 0.21156(9) 0.0268(5) Uani 1.000000 .
N12 N 0.19329(17) 0.42281(19) 0.25400(11) 0.0257(6) Uani 1.000000 .
C12 C 0.2499(4) -0.0329(5) -0.2509(3) 0.076(2) Uani 1.000000 .
H12 H 0.2223(4) -0.0834(5) -0.2673(3) 0.092(2) Uiso 1.000000 R
C13 C 0.2424(3) 0.0531(5) -0.2728(2) 0.0629(16) Uani 1.000000 .
H13 H 0.2092(3) 0.0615(5) -0.3037(2) 0.0755(19) Uiso 1.000000 R
C14 C 0.2847(2) 0.1282(4) -0.24880(16) 0.0449(10) Uani 1.000000 .
H14 H 0.2802(2) 0.1868(4) -0.26393(16) 0.0539(12) Uiso 1.000000 R
C15 C 0.4379(2) 0.3491(3) -0.18969(13) 0.0294(7) Uani 1.000000 .
C16 C 0.4161(2) 0.2568(3) -0.20226(13) 0.0294(7) Uani 1.000000 .
C17 C 0.4409(2) 0.2377(3) -0.24434(13) 0.0297(7) Uani 1.000000 .
C18 C 0.5036(2) 0.4703(3) -0.22691(13) 0.0288(7) Uani 1.000000 .
C19 C 0.4792(2) 0.5515(3) -0.20878(15) 0.0346(8) Uani 1.000000 .
H19 H 0.4402(2) 0.5492(3) -0.19436(15) 0.0415(9) Uiso 1.000000 R
C20 C 0.5140(2) 0.6352(3) -0.21267(16) 0.0390(9) Uani 1.000000 .
H20 H 0.4990(2) 0.6897(3) -0.20007(16) 0.0468(10) Uiso 1.000000 R
C21 C 0.5711(2) 0.6395(3) -0.23506(17) 0.0404(9) Uani 1.000000 .
H21 H 0.5939(2) 0.6966(3) -0.23772(17) 0.0485(11) Uiso 1.000000 R
C22 C 0.5935(2) 0.5594(3) -0.25313(15) 0.0355(8) Uani 1.000000 .
H22 H 0.6317(2) 0.5623(3) -0.26824(15) 0.0426(10) Uiso 1.000000 R
C23 C 0.5607(2) 0.4740(3) -0.24942(14) 0.0316(7) Uani 1.000000 .
H23 H 0.5765(2) 0.4197(3) -0.26179(14) 0.0379(9) Uiso 1.000000 R
C24 C 0.4403(2) 0.1489(3) -0.27217(14) 0.0354(8) Uani 1.000000 .
H24a H 0.3906(4) 0.1362(12) -0.2920(9) 0.0530(12) Uiso 1.000000 GR
H24b H 0.4726(14) 0.1551(8) -0.2930(9) 0.0530(12) Uiso 1.000000 GR
H24c H 0.4571(17) 0.0981(5) -0.24950(15) 0.0530(12) Uiso 1.000000 GR
C25 C 0.1912(2) -0.0702(2) -0.04030(12) 0.0259(7) Uani 1.000000 .
C26 C 0.07679(19) -0.2378(2) -0.01817(12) 0.0247(6) Uani 1.000000 .
C27 C 0.05783(19) -0.1935(2) 0.02443(13) 0.0263(7) Uani 1.000000 .
C28 C 0.0034(3) -0.1249(3) 0.01676(17) 0.0415(9) Uani 1.000000 .
H28 H -0.0264(3) -0.1126(3) -0.01484(17) 0.0498(11) Uiso 1.000000 R
C29 C -0.0066(3) -0.0747(4) 0.0565(2) 0.0548(12) Uani 1.000000 .
H29 H -0.0434(3) -0.0289(4) 0.0515(2) 0.0658(15) Uiso 1.000000 R
C30 C 0.0373(3) -0.0922(4) 0.1028(2) 0.0594(14) Uani 1.000000 .
H30 H 0.0319(3) -0.0564(4) 0.1290(2) 0.0713(16) Uiso 1.000000 R
C31 C 0.0890(3) -0.1620(4) 0.11077(17) 0.0528(12) Uani 1.000000 .
H31 H 0.1170(3) -0.1753(4) 0.14271(17) 0.0634(14) Uiso 1.000000 R
C32 C 0.1005(2) -0.2132(3) 0.07210(15) 0.0401(9) Uani 1.000000 .
H32 H 0.1363(2) -0.2603(3) 0.07782(15) 0.0482(11) Uiso 1.000000 R
C33 C 0.06130(19) -0.3692(2) -0.07810(13) 0.0267(7) Uani 1.000000 .
C34 C 0.04484(19) -0.3248(2) -0.03851(13) 0.0253(6) Uani 1.000000 .
C35 C -0.01451(19) -0.3792(2) -0.02987(14) 0.0278(7) Uani 1.000000 .
C36 C 0.0109(2) -0.5107(3) -0.12839(15) 0.0335(8) Uani 1.000000 .
C37 C -0.0517(3) -0.5657(3) -0.14335(18) 0.0455(10) Uani 1.000000 .
H37 H -0.0886(3) -0.5624(3) -0.12717(18) 0.0546(12) Uiso 1.000000 R
C38 C -0.0593(3) -0.6270(4) -0.1833(2) 0.0552(12) Uani 1.000000 .
H38 H -0.1014(3) -0.6646(4) -0.1934(2) 0.0662(15) Uiso 1.000000 R
C39 C -0.0069(3) -0.6321(3) -0.2071(2) 0.0550(12) Uani 1.000000 .
H39 H -0.0139(3) -0.6701(3) -0.2347(2) 0.0660(15) Uiso 1.000000 R
C40 C 0.0578(3) -0.5805(3) -0.1903(2) 0.0523(12) Uani 1.000000 .
H40 H 0.0956(3) -0.5862(3) -0.2055(2) 0.0627(14) Uiso 1.000000 R
C41 C 0.0658(3) -0.5205(3) -0.15064(18) 0.0426(9) Uani 1.000000 .
H41 H 0.1096(3) -0.4864(3) -0.13914(18) 0.0511(11) Uiso 1.000000 R
C42 C -0.0576(2) -0.3637(3) 0.00615(16) 0.0352(8) Uani 1.000000 .
H42a H -0.0935(12) -0.4131(12) 0.0032(8) 0.0528(12) Uiso 1.000000 GR
H42b H -0.0245(3) -0.364(2) 0.03882(17) 0.0528(12) Uiso 1.000000 GR
H42c H -0.0828(14) -0.3043(10) -0.0002(7) 0.0528(12) Uiso 1.000000 GR
C43 C 0.21897(19) 0.2044(2) 0.06978(12) 0.0254(7) Uani 1.000000 .
C44 C 0.22996(18) 0.4031(2) 0.13638(12) 0.0224(6) Uani 1.000000 .
C45 C 0.26030(19) 0.4706(2) 0.10692(12) 0.0247(6) Uani 1.000000 .
C46 C 0.3359(2) 0.4775(4) 0.11443(18) 0.0480(12) Uani 1.000000 .
H46 H 0.3680(2) 0.4398(4) 0.13772(18) 0.0576(14) Uiso 1.000000 R
C47 C 0.3641(3) 0.5413(4) 0.08701(19) 0.0543(13) Uani 1.000000 .
H47 H 0.4152(3) 0.5463(4) 0.09208(19) 0.0651(16) Uiso 1.000000 R
C48 C 0.3170(2) 0.5969(3) 0.05255(15) 0.0381(9) Uani 1.000000 .
H48 H 0.3361(2) 0.6389(3) 0.03398(15) 0.0457(11) Uiso 1.000000 R
C49 C 0.2416(2) 0.5907(3) 0.04546(14) 0.0337(8) Uani 1.000000 .
H49 H 0.2098(2) 0.6295(3) 0.02257(14) 0.0404(9) Uiso 1.000000 R
C50 C 0.2128(2) 0.5272(2) 0.07211(13) 0.0276(7) Uani 1.000000 .
H50 H 0.1616(2) 0.5223(2) 0.06675(13) 0.0331(8) Uiso 1.000000 R
C51 C 0.19443(19) 0.3727(2) 0.21392(12) 0.0234(6) Uani 1.000000 .
C52 C 0.21592(19) 0.4328(2) 0.18117(12) 0.0236(6) Uani 1.000000 .
C53 C 0.2275(2) 0.5212(2) 0.20595(13) 0.0272(7) Uani 1.000000 .
C54 C 0.1846(2) 0.3891(2) 0.29918(13) 0.0266(7) Uani 1.000000 .
C55 C 0.1310(2) 0.3226(3) 0.29923(14) 0.0323(8) Uani 1.000000 .
H55 H 0.0997(2) 0.3010(3) 0.26973(14) 0.0387(9) Uiso 1.000000 R
C56 C 0.1244(3) 0.2884(3) 0.34351(17) 0.0420(10) Uani 1.000000 .
H56 H 0.0888(3) 0.2430(3) 0.34378(17) 0.0505(12) Uiso 1.000000 R
C57 C 0.1707(3) 0.3216(3) 0.38772(16) 0.0460(11) Uani 1.000000 .
H57 H 0.1659(3) 0.2990(3) 0.41752(16) 0.0552(13) Uiso 1.000000 R
C58 C 0.2234(3) 0.3880(3) 0.38691(15) 0.0468(11) Uani 1.000000 .
H58 H 0.2543(3) 0.4104(3) 0.41639(15) 0.0562(13) Uiso 1.000000 R
C59 C 0.2312(2) 0.4223(3) 0.34269(14) 0.0346(8) Uani 1.000000 .
H59 H 0.2674(2) 0.4669(3) 0.34241(14) 0.0415(10) Uiso 1.000000 R
C60 C 0.2518(2) 0.6128(2) 0.19045(14) 0.0340(8) Uani 1.000000 .
H60a H 0.2577(17) 0.6576(7) 0.2166(4) 0.0510(12) Uiso 1.000000 GR
H60b H 0.2984(9) 0.6049(5) 0.1829(11) 0.0510(12) Uiso 1.000000 GR
H60c H 0.2151(8) 0.6352(11) 0.1618(7) 0.0510(12) Uiso 1.000000 GR


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 O1M 2.285(4) . ?
Mo1 O1 1.686(4) . ?
Mo1 O2 1.696(3) . ?
Mo1 N2 2.261(3) . ?
Mo1 O3 1.987(3) . ?
Mo1 O4 1.985(3) . ?
O1W H1Wa 0.8501 . ?
O1W H1Wb 0.8502 . ?
O1W Mo2 2.365(3) . ?
O1M H1M 0.852(9) . ?
O1M C1M 1.438(6) . ?
N1 N2 1.395(4) . ?
N1 C7 1.286(5) . ?
C1 C2 1.386(5) . ?
C1 C6 1.390(5) . ?
C1 C7 1.476(5) . ?
O1D C3D 1.222(7) . ?
N1D C1D 1.450(7) . ?
N1D C2D 1.444(7) . ?
N1D C3D 1.308(7) . ?
C1D H1Da 0.9600 . ?
C1D H1Db 0.9600 . ?
C1D H1Dc 0.9600 . ?
C1M H1Ma 0.9700 . ?
C1M H1Mb 0.9700 . ?
C1M C2M 1.485(8) . ?
Mo2 O5 1.693(3) . ?
Mo2 O6 1.698(3) . ?
Mo2 N6 2.253(3) . ?
Mo2 O7 1.971(2) . ?
Mo2 O8 1.967(2) . ?
O2W H2Wa 0.8507 . ?
O2W H2Wb 0.8504 . ?
O2W Mo3 2.299(3) . ?
N2 C8 1.304(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(5) . ?
C2D H2Da 0.9600 . ?
C2D H2Db 0.9600 . ?
C2D H2Dc 0.9600 . ?
C2M H2Ma 0.9600 . ?
C2M H2Mb 0.9600 . ?
C2M H2Mc 0.9600 . ?
O2M H2M 0.8200 . ?
O2M C3M 1.344(14) . ?
C3M H3Ma 0.9700 . ?
C3M H3Mb 0.9700 . ?
C3M C4M 1.219(19) . ?
Mo3 O9 1.696(3) . ?
Mo3 O10 1.690(2) . ?
Mo3 N10 2.257(3) . ?
Mo3 O11 1.962(2) . ?
Mo3 O12 1.973(2) . ?
N3 N4 1.382(4) . ?
N3 C17 1.325(5) . ?
O3 C7 1.314(4) . ?
C3 C4 1.382(5) . ?
C3 C43 1.468(5) . ?
C3D H3D 0.9300 . ?
C4M H4Ma 0.9600 . ?
C4M H4Mb 0.9600 . ?
C4M H4Mc 0.9600 . ?
O4 C15 1.304(4) . ?
N4 C15 1.353(4) . ?
N4 C18 1.420(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(5) . ?
N5 N6 1.401(4) . ?
N5 C25 1.285(4) . ?
C5 C6 1.384(4) . ?
C5 C25 1.469(5) . ?
N6 C26 1.304(4) . ?
C6 H6 0.9300 . ?
O7 C25 1.326(4) . ?
N7 N8 1.384(4) . ?
N7 C35 1.313(5) . ?
O8 C33 1.297(4) . ?
N8 C33 1.342(4) . ?
N8 C36 1.424(5) . ?
C8 C9 1.483(5) . ?
C8 C16 1.432(5) . ?
N9 N10 1.400(4) . ?
N9 C43 1.275(4) . ?
C9 C10 1.377(6) . ?
C9 C14 1.401(6) . ?
N10 C44 1.304(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(7) . ?
O11 C43 1.331(4) . ?
N11 N12 1.388(4) . ?
N11 C53 1.323(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(10) . ?
O12 C51 1.302(4) . ?
N12 C51 1.345(4) . ?
N12 C54 1.417(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.361(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(5) . ?
C16 C17 1.420(5) . ?
C17 C24 1.488(5) . ?
C18 C19 1.392(5) . ?
C18 C23 1.389(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9300 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C26 C27 1.489(5) . ?
C26 C34 1.425(5) . ?
C27 C28 1.384(5) . ?
C27 C32 1.393(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(5) . ?
C34 C35 1.430(5) . ?
C35 C42 1.482(5) . ?
C36 C37 1.375(6) . ?
C36 C41 1.354(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.405(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.335(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(6) . ?
C41 H41 0.9300 . ?
C42 H42a 0.9600 . ?
C42 H42b 0.9600 . ?
C42 H42c 0.9600 . ?
C44 C45 1.485(4) . ?
C44 C52 1.428(4) . ?
C45 C46 1.376(5) . ?
C45 C50 1.387(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.390(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.371(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.371(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.381(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.400(4) . ?
C52 C53 1.428(5) . ?
C53 C60 1.487(5) . ?
C54 C55 1.379(5) . ?
C54 C59 1.380(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.382(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.393(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.371(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.389(5) . ?
C59 H59 0.9300 . ?
C60 H60a 0.9600 . ?
C60 H60b 0.9600 . ?
C60 H60c 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
O1 Mo1 O1M 169.00(15) . . ?
O2 Mo1 O1M 85.06(15) . . ?
O2 Mo1 O1 105.65(18) . . ?
N2 Mo1 O1M 77.30(12) . . ?
N2 Mo1 O1 92.40(15) . . ?
N2 Mo1 O2 160.68(15) . . ?
O3 Mo1 O1M 80.56(13) . . ?
O3 Mo1 O1 100.17(15) . . ?
O3 Mo1 O2 97.11(13) . . ?
O3 Mo1 N2 72.46(11) . . ?
O4 Mo1 O1M 78.14(12) . . ?
O4 Mo1 O1 97.07(14) . . ?
O4 Mo1 O2 100.80(14) . . ?
O4 Mo1 N2 83.38(11) . . ?
O4 Mo1 O3 150.72(12) . . ?
H1Wb O1W H1Wa 104.5 . . ?
Mo2 O1W H1Wa 109.4 . . ?
Mo2 O1W H1Wb 109.4 . . ?
H1M O1M Mo1 123.8(15) . . ?
C1M O1M Mo1 126.1(3) . . ?
C1M O1M H1M 108.6(15) . . ?
C7 N1 N2 109.7(3) . . ?
C6 C1 C2 120.3(3) . . ?
C7 C1 C2 120.7(3) . . ?
C7 C1 C6 118.9(3) . . ?
C2D N1D C1D 117.8(4) . . ?
C3D N1D C1D 122.5(5) . . ?
C3D N1D C2D 119.7(5) . . ?
H1Da C1D N1D 109.5 . . ?
H1Db C1D N1D 109.5 . . ?
H1Db C1D H1Da 109.5 . . ?
H1Dc C1D N1D 109.5 . . ?
H1Dc C1D H1Da 109.5 . . ?
H1Dc C1D H1Db 109.5 . . ?
H1Ma C1M O1M 109.1(3) . . ?
H1Mb C1M O1M 109.1(3) . . ?
H1Mb C1M H1Ma 107.8 . . ?
C2M C1M O1M 112.6(5) . . ?
C2M C1M H1Ma 109.1(4) . . ?
C2M C1M H1Mb 109.1(4) . . ?
O5 Mo2 O1W 83.88(12) . . ?
O6 Mo2 O1W 170.28(13) . . ?
O6 Mo2 O5 105.80(15) . . ?
N6 Mo2 O1W 75.33(10) . . ?
N6 Mo2 O5 157.84(13) . . ?
N6 Mo2 O6 95.17(14) . . ?
O7 Mo2 O1W 81.58(10) . . ?
O7 Mo2 O5 96.84(11) . . ?
O7 Mo2 O6 97.73(14) . . ?
O7 Mo2 N6 72.87(10) . . ?
O8 Mo2 O1W 79.57(11) . . ?
O8 Mo2 O5 101.48(12) . . ?
O8 Mo2 O6 97.40(14) . . ?
O8 Mo2 N6 82.44(10) . . ?
O8 Mo2 O7 152.02(11) . . ?
H2Wb O2W H2Wa 104.5 . . ?
Mo3 O2W H2Wa 109.5 . . ?
Mo3 O2W H2Wb 109.3 . . ?
N1 N2 Mo1 113.4(2) . . ?
C8 N2 Mo1 129.9(2) . . ?
C8 N2 N1 116.6(3) . . ?
H2 C2 C1 120.2(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2(2) . . ?
H2Da C2D N1D 109.5 . . ?
H2Db C2D N1D 109.5 . . ?
H2Db C2D H2Da 109.5 . . ?
H2Dc C2D N1D 109.5 . . ?
H2Dc C2D H2Da 109.5 . . ?
H2Dc C2D H2Db 109.5 . . ?
H2Ma C2M C1M 109.5 . . ?
H2Mb C2M C1M 109.5 . . ?
H2Mb C2M H2Ma 109.5 . . ?
H2Mc C2M C1M 109.5 . . ?
H2Mc C2M H2Ma 109.5 . . ?
H2Mc C2M H2Mb 109.5 . . ?
C3M O2M H2M 109.5 . . ?
H3Ma C3M O2M 109.6(6) . . ?
H3Mb C3M O2M 109.6(7) . . ?
H3Mb C3M H3Ma 108.1 . . ?
C4M C3M O2M 110.4(14) . . ?
C4M C3M H3Ma 109.6(8) . . ?
C4M C3M H3Mb 109.6(9) . . ?
O9 Mo3 O2W 171.15(12) . . ?
O10 Mo3 O2W 83.71(11) . . ?
O10 Mo3 O9 104.33(13) . . ?
N10 Mo3 O2W 77.88(10) . . ?
N10 Mo3 O9 94.66(12) . . ?
N10 Mo3 O10 159.66(11) . . ?
O11 Mo3 O2W 82.26(10) . . ?
O11 Mo3 O9 100.13(13) . . ?
O11 Mo3 O10 97.02(11) . . ?
O11 Mo3 N10 72.14(10) . . ?
O12 Mo3 O2W 78.17(10) . . ?
O12 Mo3 O9 96.42(13) . . ?
O12 Mo3 O10 101.15(10) . . ?
O12 Mo3 N10 83.59(10) . . ?
O12 Mo3 O11 151.52(10) . . ?
C17 N3 N4 105.9(3) . . ?
C7 O3 Mo1 119.0(2) . . ?
C4 C3 C2 119.8(3) . . ?
C43 C3 C2 120.8(3) . . ?
C43 C3 C4 119.4(3) . . ?
N1D C3D O1D 126.4(6) . . ?
H3D C3D O1D 116.8(4) . . ?
H3D C3D N1D 116.8(3) . . ?
H4Ma C4M C3M 109.5 . . ?
H4Mb C4M C3M 109.5 . . ?
H4Mb C4M H4Ma 109.5 . . ?
H4Mc C4M C3M 109.5 . . ?
H4Mc C4M H4Ma 109.5 . . ?
H4Mc C4M H4Mb 109.5 . . ?
C15 O4 Mo1 124.7(2) . . ?
C15 N4 N3 110.8(3) . . ?
C18 N4 N3 119.1(3) . . ?
C18 N4 C15 129.9(3) . . ?
H4 C4 C3 119.73(19) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.73(19) . . ?
C25 N5 N6 110.0(3) . . ?
C6 C5 C4 119.6(3) . . ?
C25 C5 C4 119.8(3) . . ?
C25 C5 C6 120.6(3) . . ?
N5 N6 Mo2 112.77(19) . . ?
C26 N6 Mo2 132.0(2) . . ?
C26 N6 N5 115.2(3) . . ?
C5 C6 C1 120.1(3) . . ?
H6 C6 C1 119.9(2) . . ?
H6 C6 C5 119.9(2) . . ?
C25 O7 Mo2 118.8(2) . . ?
C35 N7 N8 105.9(3) . . ?
C1 C7 N1 117.4(3) . . ?
O3 C7 N1 124.9(3) . . ?
O3 C7 C1 117.7(3) . . ?
C33 O8 Mo2 131.9(2) . . ?
C33 N8 N7 111.2(3) . . ?
C36 N8 N7 119.8(3) . . ?
C36 N8 C33 128.8(3) . . ?
C9 C8 N2 122.5(3) . . ?
C16 C8 N2 117.4(3) . . ?
C16 C8 C9 120.1(3) . . ?
C43 N9 N10 109.6(3) . . ?
C10 C9 C8 122.4(4) . . ?
C14 C9 C8 118.3(4) . . ?
C14 C9 C10 119.3(4) . . ?
N9 N10 Mo3 113.94(19) . . ?
C44 N10 Mo3 129.9(2) . . ?
C44 N10 N9 116.0(3) . . ?
H10 C10 C9 120.2(3) . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2(4) . . ?
C43 O11 Mo3 120.4(2) . . ?
C53 N11 N12 106.3(3) . . ?
H11 C11 C10 119.8(4) . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.8(4) . . ?
C51 O12 Mo3 127.7(2) . . ?
C51 N12 N11 110.6(3) . . ?
C54 N12 N11 120.8(3) . . ?
C54 N12 C51 127.9(3) . . ?
H12 C12 C11 119.7(4) . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7(3) . . ?
H13 C13 C12 120.2(3) . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 H13 120.2(4) . . ?
C13 C14 C9 120.4(5) . . ?
H14 C14 C9 119.8(3) . . ?
H14 C14 C13 119.8(4) . . ?
N4 C15 O4 121.9(3) . . ?
C16 C15 O4 130.7(3) . . ?
C16 C15 N4 107.5(3) . . ?
C15 C16 C8 124.8(3) . . ?
C17 C16 C8 130.5(3) . . ?
C17 C16 C15 104.7(3) . . ?
C16 C17 N3 111.0(3) . . ?
C24 C17 N3 118.3(3) . . ?
C24 C17 C16 130.6(3) . . ?
C19 C18 N4 121.1(3) . . ?
C23 C18 N4 118.2(3) . . ?
C23 C18 C19 120.7(3) . . ?
H19 C19 C18 120.7(2) . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 H19 120.7(2) . . ?
H20 C20 C19 119.4(2) . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.4(2) . . ?
H21 C21 C20 120.3(2) . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3(2) . . ?
H22 C22 C21 119.4(2) . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4(2) . . ?
C22 C23 C18 119.0(4) . . ?
H23 C23 C18 120.5(2) . . ?
H23 C23 C22 120.5(2) . . ?
H24a C24 C17 109.5 . . ?
H24b C24 C17 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C17 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
C5 C25 N5 119.4(3) . . ?
O7 C25 N5 124.2(3) . . ?
O7 C25 C5 116.4(3) . . ?
C27 C26 N6 118.9(3) . . ?
C34 C26 N6 119.2(3) . . ?
C34 C26 C27 121.9(3) . . ?
C28 C27 C26 120.2(3) . . ?
C32 C27 C26 119.8(3) . . ?
C32 C27 C28 119.6(4) . . ?
H28 C28 C27 120.2(2) . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2(3) . . ?
H29 C29 C28 119.9(3) . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9(3) . . ?
H30 C30 C29 119.8(3) . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8(3) . . ?
H31 C31 C30 119.6(3) . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.6(3) . . ?
C31 C32 C27 119.2(4) . . ?
H32 C32 C27 120.4(2) . . ?
H32 C32 C31 120.4(3) . . ?
N8 C33 O8 122.3(3) . . ?
C34 C33 O8 130.3(3) . . ?
C34 C33 N8 107.4(3) . . ?
C33 C34 C26 123.9(3) . . ?
C35 C34 C26 131.3(3) . . ?
C35 C34 C33 104.3(3) . . ?
C34 C35 N7 111.0(3) . . ?
C42 C35 N7 119.6(3) . . ?
C42 C35 C34 129.4(3) . . ?
C37 C36 N8 119.4(4) . . ?
C41 C36 N8 121.2(4) . . ?
C41 C36 C37 119.4(4) . . ?
H37 C37 C36 120.4(3) . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 H37 120.4(3) . . ?
H38 C38 C37 119.5(3) . . ?
C39 C38 C37 121.0(5) . . ?
C39 C38 H38 119.5(3) . . ?
H39 C39 C38 120.2(3) . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 H39 120.2(3) . . ?
H40 C40 C39 120.2(3) . . ?
C41 C40 C39 119.6(5) . . ?
C41 C40 H40 120.2(3) . . ?
C40 C41 C36 121.0(4) . . ?
H41 C41 C36 119.5(2) . . ?
H41 C41 C40 119.5(3) . . ?
H42a C42 C35 109.5 . . ?
H42b C42 C35 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C35 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
N9 C43 C3 121.1(3) . . ?
O11 C43 C3 115.0(3) . . ?
O11 C43 N9 123.9(3) . . ?
C45 C44 N10 121.0(3) . . ?
C52 C44 N10 118.9(3) . . ?
C52 C44 C45 120.1(3) . . ?
C46 C45 C44 119.8(3) . . ?
C50 C45 C44 120.3(3) . . ?
C50 C45 C46 119.9(3) . . ?
H46 C46 C45 120.2(2) . . ?
C47 C46 C45 119.6(4) . . ?
C47 C46 H46 120.2(3) . . ?
H47 C47 C46 119.8(3) . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8(2) . . ?
H48 C48 C47 120.0(2) . . ?
C49 C48 C47 120.0(3) . . ?
C49 C48 H48 120.0(2) . . ?
H49 C49 C48 119.8(2) . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8(2) . . ?
C49 C50 C45 119.8(3) . . ?
H50 C50 C45 120.1(2) . . ?
H50 C50 C49 120.1(2) . . ?
N12 C51 O12 120.9(3) . . ?
C52 C51 O12 131.0(3) . . ?
C52 C51 N12 108.0(3) . . ?
C51 C52 C44 124.4(3) . . ?
C53 C52 C44 131.0(3) . . ?
C53 C52 C51 104.2(3) . . ?
C52 C53 N11 110.9(3) . . ?
C60 C53 N11 118.9(3) . . ?
C60 C53 C52 130.2(3) . . ?
C55 C54 N12 119.9(3) . . ?
C59 C54 N12 119.2(3) . . ?
C59 C54 C55 120.9(3) . . ?
H55 C55 C54 120.3(2) . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3(2) . . ?
H56 C56 C55 119.8(2) . . ?
C57 C56 C55 120.3(4) . . ?
C57 C56 H56 119.8(2) . . ?
H57 C57 C56 120.3(2) . . ?
C58 C57 C56 119.4(4) . . ?
C58 C57 H57 120.3(3) . . ?
H58 C58 C57 119.5(3) . . ?
C59 C58 C57 120.9(4) . . ?
C59 C58 H58 119.5(3) . . ?
C58 C59 C54 119.0(4) . . ?
H59 C59 C54 120.5(2) . . ?
H59 C59 C58 120.5(3) . . ?
H60a C60 C53 109.5 . . ?
H60b C60 C53 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C53 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1M H1M O1D 0.852(9) 1.781(16) 2.625(6) 170(6) .
O2W H2Wa O2M 0.8507 1.876(5) 2.665(5) 153.5(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 O1M C1M C2M -79.6(4) . . . . ?
Mo1 N2 N1 C7 -5.4(3) . . . . ?
Mo1 N2 C8 C9 -177.7(3) . . . . ?
Mo1 N2 C8 C16 -0.2(4) . . . . ?
Mo1 O3 C7 N1 5.1(4) . . . . ?
Mo1 O3 C7 C1 -172.5(3) . . . . ?
Mo1 O4 C15 N4 -151.5(3) . . . . ?
Mo1 O4 C15 C16 26.8(4) . . . . ?
N1 N2 C8 C9 -1.1(4) . . . . ?
N1 N2 C8 C16 176.4(3) . . . . ?
N1 C7 C1 C2 -158.9(4) . . . . ?
N1 C7 C1 C6 18.3(5) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C43 -179.5(4) . . . . ?
C1 C6 C5 C4 -0.3(5) . . . . ?
C1 C6 C5 C25 179.2(4) . . . . ?
O1D C3D N1D C1D -2.1(8) . . . . ?
O1D C3D N1D C2D 178.8(6) . . . . ?
Mo2 N6 N5 C25 7.7(3) . . . . ?
Mo2 N6 C26 C27 174.7(3) . . . . ?
Mo2 N6 C26 C34 -4.9(3) . . . . ?
Mo2 O7 C25 N5 -10.3(3) . . . . ?
Mo2 O7 C25 C5 172.2(3) . . . . ?
Mo2 O8 C33 N8 178.3(3) . . . . ?
Mo2 O8 C33 C34 1.4(4) . . . . ?
N2 C8 C9 C10 -51.6(5) . . . . ?
N2 C8 C9 C14 126.4(4) . . . . ?
N2 C8 C16 C15 -17.9(5) . . . . ?
N2 C8 C16 C17 164.0(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C2 C3 C43 N9 7.8(4) . . . . ?
C2 C3 C43 O11 -171.5(4) . . . . ?
Mo3 N10 N9 C43 -0.8(2) . . . . ?
Mo3 N10 C44 C45 -171.6(3) . . . . ?
Mo3 N10 C44 C52 9.9(3) . . . . ?
Mo3 O11 C43 C3 178.2(3) . . . . ?
Mo3 O11 C43 N9 -1.0(3) . . . . ?
Mo3 O12 C51 N12 166.5(3) . . . . ?
Mo3 O12 C51 C52 -17.4(3) . . . . ?
N3 N4 C15 O4 176.3(3) . . . . ?
N3 N4 C15 C16 -2.4(3) . . . . ?
N3 N4 C18 C19 154.3(3) . . . . ?
N3 N4 C18 C23 -24.7(4) . . . . ?
N3 C17 C16 C8 176.5(3) . . . . ?
N3 C17 C16 C15 -1.9(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 C25 -180.0(3) . . . . ?
C3 C43 N9 N10 -178.0(3) . . . . ?
O4 C15 N4 C18 0.8(5) . . . . ?
O4 C15 C16 C8 5.5(5) . . . . ?
O4 C15 C16 C17 -176.0(5) . . . . ?
N4 C15 C16 C8 -176.0(3) . . . . ?
N4 C15 C16 C17 2.5(3) . . . . ?
N4 C18 C19 C20 179.6(4) . . . . ?
N4 C18 C23 C22 179.6(3) . . . . ?
C4 C5 C25 N5 -1.0(4) . . . . ?
C4 C5 C25 O7 176.6(3) . . . . ?
N5 N6 C26 C27 -2.9(4) . . . . ?
N5 N6 C26 C34 177.4(3) . . . . ?
N5 C25 C5 C6 179.5(4) . . . . ?
N6 C26 C27 C28 84.5(4) . . . . ?
N6 C26 C27 C32 -88.3(4) . . . . ?
N6 C26 C34 C33 0.1(4) . . . . ?
N6 C26 C34 C35 -170.7(3) . . . . ?
N7 N8 C33 O8 -174.8(3) . . . . ?
N7 N8 C33 C34 2.7(3) . . . . ?
N7 N8 C36 C37 13.9(4) . . . . ?
N7 N8 C36 C41 -165.6(4) . . . . ?
N7 C35 C34 C26 173.5(3) . . . . ?
N7 C35 C34 C33 1.3(3) . . . . ?
O8 C33 N8 C36 -0.1(5) . . . . ?
O8 C33 C34 C26 2.0(5) . . . . ?
O8 C33 C34 C35 174.9(4) . . . . ?
N8 C33 C34 C26 -175.3(3) . . . . ?
N8 C33 C34 C35 -2.4(3) . . . . ?
N8 C36 C37 C38 176.7(4) . . . . ?
N8 C36 C41 C40 -176.1(4) . . . . ?
C8 C9 C10 C11 177.8(5) . . . . ?
C8 C9 C14 C13 -177.7(4) . . . . ?
C8 C16 C17 C24 -7.7(6) . . . . ?
N9 N10 C44 C45 3.6(3) . . . . ?
N9 N10 C44 C52 -175.0(3) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C9 C14 C13 C12 -1.0(5) . . . . ?
N10 C44 C45 C46 -86.4(4) . . . . ?
N10 C44 C45 C50 94.1(4) . . . . ?
N10 C44 C52 C51 5.1(4) . . . . ?
N10 C44 C52 C53 177.0(3) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
N11 N12 C51 O12 176.6(3) . . . . ?
N11 N12 C51 C52 -0.3(3) . . . . ?
N11 N12 C54 C55 145.9(3) . . . . ?
N11 N12 C54 C59 -35.4(4) . . . . ?
N11 C53 C52 C44 -173.5(3) . . . . ?
N11 C53 C52 C51 -0.4(3) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
O12 C51 N12 C54 6.1(4) . . . . ?
O12 C51 C52 C44 -2.4(5) . . . . ?
O12 C51 C52 C53 -176.1(4) . . . . ?
N12 C51 C52 C44 174.1(3) . . . . ?
N12 C51 C52 C53 0.4(3) . . . . ?
N12 C54 C55 C56 178.3(4) . . . . ?
N12 C54 C59 C58 -178.9(4) . . . . ?
C15 C16 C17 C24 173.9(3) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C18 C23 C22 C21 0.2(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C26 C27 C28 C29 -170.8(4) . . . . ?
C26 C27 C32 C31 171.0(4) . . . . ?
C26 C34 C35 C42 -4.8(5) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C27 C32 C31 C30 -0.7(5) . . . . ?
C28 C29 C30 C31 -3.0(6) . . . . ?
C29 C30 C31 C32 3.1(7) . . . . ?
C33 C34 C35 C42 -176.9(3) . . . . ?
C36 C37 C38 C39 -0.4(6) . . . . ?
C36 C41 C40 C39 -0.7(6) . . . . ?
C37 C38 C39 C40 3.9(7) . . . . ?
C38 C39 C40 C41 -3.4(7) . . . . ?
C44 C45 C46 C47 -179.5(5) . . . . ?
C44 C45 C50 C49 179.0(3) . . . . ?
C44 C52 C53 C60 6.1(5) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C45 C50 C49 C48 1.2(4) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C47 C48 C49 C50 -1.4(5) . . . . ?
C51 C52 C53 C60 179.2(3) . . . . ?
C54 C55 C56 C57 0.8(5) . . . . ?
C54 C59 C58 C57 0.5(5) . . . . ?
C55 C56 C57 C58 -0.5(5) . . . . ?
C56 C57 C58 C59 -0.1(6) . . . . ?

_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
1 0.000 0.500 0.500 461.9 128.8 ?
2 0.500 0.000 1.000 461.9 128.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Mo1 H1M 1 2.8636 0.0200 0.0152
O1M H1M 1 0.8500 0.0100 -0.0022
C1M H1M 1 1.8975 0.0200 0.0072

