# 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 2020

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1974269'
loop_
_audit_author_name
_audit_author_address
'Syamal Chakrabarti'
;University of Calcutta
India
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H32 Br2 Cl6 Mo2 N6 O6 S4'
_chemical_formula_weight         1409.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7102(6)
_cell_length_b                   26.796(2)
_cell_length_c                   12.9661(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.888(3)
_cell_angle_gamma                90
_cell_volume                     2646.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1831
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      17.88

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            31645
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.520
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5367
_reflns_number_gt                2953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+4.1843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5367
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.23461(15) 0.84058(5) 0.92976(9) 0.1014(5) Uani 1 1 d . . . . .
C1 C 0.9707(9) 0.7272(3) 1.1299(5) 0.0436(17) Uani 1 1 d . . . . .
C2 C 1.1479(9) 0.7388(3) 1.1568(6) 0.0494(19) Uani 1 1 d . . . . .
H2 H 1.213874 0.723977 1.214742 0.059 Uiso 1 1 calc R U . . .
C3 C 1.2263(10) 0.7727(3) 1.0969(6) 0.057(2) Uani 1 1 d . . . . .
H3 H 1.344200 0.781056 1.114767 0.068 Uiso 1 1 calc R U . . .
C4 C 1.1264(11) 0.7936(3) 1.0113(6) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.9500(9) 0.7826(3) 0.9835(6) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.884273 0.798169 0.926368 0.066 Uiso 1 1 calc R U . . .
C6 C 0.8719(9) 0.7481(3) 1.0417(5) 0.0425(17) Uani 1 1 d . . . . .
C7 C 0.6953(9) 0.7321(3) 1.0024(5) 0.0450(18) Uani 1 1 d . . . . .
H7 H 0.640158 0.747467 0.941716 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3564(9) 0.6552(3) 1.0209(5) 0.0432(17) Uani 1 1 d . . . . .
C9 C 0.1364(11) 0.6681(3) 0.8290(6) 0.063(2) Uani 1 1 d . . . . .
H9A H 0.131896 0.703685 0.841810 0.075 Uiso 1 1 calc R U . . .
H9B H 0.237708 0.661249 0.795230 0.075 Uiso 1 1 calc R U . . .
C10 C -0.0270(10) 0.6517(3) 0.7608(6) 0.0506(19) Uani 1 1 d . . . . .
C11 C -0.0154(14) 0.6187(4) 0.6828(8) 0.099(4) Uani 1 1 d . . . . .
H11 H 0.092842 0.605847 0.672819 0.119 Uiso 1 1 calc R U . . .
C12 C -0.171(2) 0.6040(5) 0.6167(10) 0.131(5) Uani 1 1 d . . . . .
H12 H -0.164203 0.583915 0.558993 0.157 Uiso 1 1 calc R U . . .
C13 C -0.329(2) 0.6190(6) 0.6372(12) 0.135(7) Uani 1 1 d . . . . .
H13 H -0.431381 0.606229 0.598804 0.162 Uiso 1 1 calc R U . . .
C14 C -0.3386(14) 0.6515(5) 0.7111(12) 0.109(4) Uani 1 1 d . . . . .
H14 H -0.447339 0.664208 0.720517 0.131 Uiso 1 1 calc R U . . .
C15 C -0.1867(12) 0.6675(4) 0.7763(8) 0.080(3) Uani 1 1 d . . . . .
H15 H -0.196285 0.689309 0.831004 0.096 Uiso 1 1 calc R U . . .
C16 C 0.9428(10) 0.5798(3) 1.1600(6) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.992493 0.591944 1.225071 0.068 Uiso 1 1 calc R U . . .
C17 C 1.0234(10) 0.5399(3) 1.1203(6) 0.056(2) Uani 1 1 d . . . . .
H17 H 1.122465 0.525531 1.159089 0.068 Uiso 1 1 calc R U . . .
C18 C 0.9576(9) 0.5213(3) 1.0236(6) 0.0445(17) Uani 1 1 d . . . . .
C19 C 0.8128(10) 0.5455(3) 0.9716(6) 0.061(2) Uani 1 1 d . . . . .
H19 H 0.764440 0.534937 0.904966 0.073 Uiso 1 1 calc R U . . .
C20 C 0.7382(10) 0.5850(3) 1.0162(6) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.640640 0.600553 0.978491 0.072 Uiso 1 1 calc R U . . .
C21 C 0.3689(15) 0.4865(4) 0.6927(10) 0.110(4) Uani 1 1 d . . . . .
H21 H 0.328897 0.453768 0.713380 0.132 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3791(6) 0.52510(17) 0.7985(3) 0.1510(15) Uani 1 1 d . . . . .
Cl2 Cl 0.2165(7) 0.5078(2) 0.5917(4) 0.207(3) Uani 1 1 d . . . . .
Cl3 Cl 0.5694(6) 0.47785(18) 0.6514(4) 0.1659(17) Uani 1 1 d . . . . .
Mo1 Mo 0.67557(8) 0.66932(2) 1.20790(5) 0.0447(2) Uani 1 1 d . . . . .
N1 N 0.6074(7) 0.6991(2) 1.0427(4) 0.0406(14) Uani 1 1 d . . . . .
N2 N 0.4454(7) 0.6875(2) 0.9785(4) 0.0430(14) Uani 1 1 d . . . . .
N3 N 0.8011(7) 0.6020(2) 1.1126(4) 0.0484(15) Uani 1 1 d . . . . .
O1 O 0.9042(6) 0.69496(19) 1.1932(4) 0.0525(13) Uani 1 1 d . . . . .
O2 O 0.5873(7) 0.7203(2) 1.2567(4) 0.0602(14) Uani 1 1 d . . . . .
O3 O 0.7166(7) 0.6292(2) 1.3094(4) 0.0591(14) Uani 1 1 d . . . . .
S1 S 0.4046(2) 0.62590(8) 1.14106(14) 0.0513(5) Uani 1 1 d . . . . .
S2 S 0.1541(3) 0.63409(8) 0.95149(15) 0.0551(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.917(8) . ?
C1 O1 1.346(8) . ?
C1 C2 1.392(10) . ?
C1 C6 1.390(9) . ?
C2 C3 1.392(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(10) . ?
C5 C6 1.387(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.443(9) . ?
C7 N1 1.275(8) . ?
C7 H7 0.9300 . ?
C8 N2 1.281(9) . ?
C8 S1 1.732(7) . ?
C8 S2 1.769(7) . ?
C9 C10 1.489(10) . ?
C9 S2 1.818(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.347(11) . ?
C10 C11 1.357(12) . ?
C11 C12 1.418(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.35(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.304(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(14) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N3 1.310(9) . ?
C16 C17 1.376(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(10) . ?
C18 C18 1.494(14) 3_767 ?
C19 C20 1.374(10) . ?
C19 H19 0.9300 . ?
C20 N3 1.348(9) . ?
C20 H20 0.9300 . ?
C21 Cl1 1.711(12) . ?
C21 Cl2 1.717(12) . ?
C21 Cl3 1.728(13) . ?
C21 H21 0.9800 . ?
Mo1 O3 1.691(5) . ?
Mo1 O2 1.693(5) . ?
Mo1 O1 1.929(5) . ?
Mo1 N1 2.270(5) . ?
Mo1 S1 2.431(2) . ?
Mo1 N3 2.468(6) . ?
N1 N2 1.424(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 116.3(6) . . ?
O1 C1 C6 123.2(6) . . ?
C2 C1 C6 120.5(7) . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 118.7(7) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 122.1(7) . . ?
C3 C4 Br1 118.5(6) . . ?
C5 C4 Br1 119.4(6) . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 C7 118.0(6) . . ?
C1 C6 C7 122.6(7) . . ?
N1 C7 C6 126.4(6) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
N2 C8 S1 129.6(5) . . ?
N2 C8 S2 119.1(5) . . ?
S1 C8 S2 111.3(4) . . ?
C10 C9 S2 108.3(5) . . ?
C10 C9 H9A 110.0 . . ?
S2 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
S2 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C15 C10 C11 119.0(8) . . ?
C15 C10 C9 121.8(8) . . ?
C11 C10 C9 119.2(8) . . ?
C10 C11 C12 118.9(11) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 120.3(13) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.9(12) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.7(12) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 120.7(10) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N3 C16 C17 124.7(7) . . ?
N3 C16 H16 117.7 . . ?
C17 C16 H16 117.7 . . ?
C18 C17 C16 119.9(7) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 115.8(7) . . ?
C19 C18 C18 122.2(8) . 3_767 ?
C17 C18 C18 121.9(8) . 3_767 ?
C18 C19 C20 121.2(7) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
N3 C20 C19 122.4(7) . . ?
N3 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
Cl1 C21 Cl2 110.6(7) . . ?
Cl1 C21 Cl3 113.4(7) . . ?
Cl2 C21 Cl3 110.3(8) . . ?
Cl1 C21 H21 107.4 . . ?
Cl2 C21 H21 107.4 . . ?
Cl3 C21 H21 107.4 . . ?
O3 Mo1 O2 105.1(3) . . ?
O3 Mo1 O1 103.8(2) . . ?
O2 Mo1 O1 100.1(2) . . ?
O3 Mo1 N1 161.1(2) . . ?
O2 Mo1 N1 91.2(2) . . ?
O1 Mo1 N1 82.16(19) . . ?
O3 Mo1 S1 91.18(18) . . ?
O2 Mo1 S1 98.43(19) . . ?
O1 Mo1 S1 152.08(16) . . ?
N1 Mo1 S1 76.76(15) . . ?
O3 Mo1 N3 83.4(2) . . ?
O2 Mo1 N3 171.5(2) . . ?
O1 Mo1 N3 77.0(2) . . ?
N1 Mo1 N3 80.6(2) . . ?
S1 Mo1 N3 81.58(15) . . ?
C7 N1 N2 112.7(6) . . ?
C7 N1 Mo1 124.8(4) . . ?
N2 N1 Mo1 121.9(4) . . ?
C8 N2 N1 112.1(5) . . ?
C16 N3 C20 115.9(6) . . ?
C16 N3 Mo1 117.3(5) . . ?
C20 N3 Mo1 126.8(5) . . ?
C1 O1 Mo1 136.8(4) . . ?
C8 S1 Mo1 99.0(2) . . ?
C8 S2 C9 103.1(4) . . ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1974272'
loop_
_audit_author_name
_audit_author_address
'Syamal Chakrabarti'
;University of Calcutta
India
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H36 Br2 Mo2 N8 O6 S4'
_chemical_formula_weight         1252.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.845(6)
_cell_length_b                   10.096(8)
_cell_length_c                   15.635(12)
_cell_angle_alpha                80.063(8)
_cell_angle_beta                 84.016(8)
_cell_angle_gamma                76.674(9)
_cell_volume                     1184.2(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2666
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.40

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             622
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_T_max  0.7576
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8235
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.325
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             4109
_reflns_number_gt                3247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.2513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4109
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.66327(6) 0.72147(5) 0.36808(3) 0.06219(16) Uani 1 1 d . . . . .
C1 C 0.1335(5) 0.6828(4) 0.5250(2) 0.0400(9) Uani 1 1 d . . . . .
C2 C 0.2123(5) 0.5909(4) 0.4683(3) 0.0475(10) Uani 1 1 d . . . . .
H2 H 0.158736 0.520451 0.461736 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3675(6) 0.6027(4) 0.4219(3) 0.0506(10) Uani 1 1 d . . . . .
H3 H 0.419816 0.540006 0.384738 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4455(5) 0.7082(4) 0.4308(2) 0.0417(9) Uani 1 1 d . . . . .
C5 C 0.3691(5) 0.8037(4) 0.4836(2) 0.0416(9) Uani 1 1 d . . . . .
H5 H 0.422496 0.875393 0.487583 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2090(5) 0.7932(4) 0.5320(2) 0.0358(8) Uani 1 1 d . . . . .
C7 C 0.1364(5) 0.8959(4) 0.5870(2) 0.0428(9) Uani 1 1 d . . . . .
H7 H 0.199870 0.962728 0.588370 0.051 Uiso 1 1 calc R U . . .
C8 C -0.1910(5) 1.0262(4) 0.7277(3) 0.0439(9) Uani 1 1 d . . . . .
C9 C -0.0792(6) 1.2425(4) 0.7794(3) 0.0549(11) Uani 1 1 d . . . . .
H9A H -0.011437 1.231517 0.724591 0.066 Uiso 1 1 calc R U . . .
H9B H -0.119713 1.340377 0.781087 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0369(6) 1.1798(4) 0.8527(3) 0.0497(10) Uani 1 1 d . . . . .
C11 C 0.1953(6) 1.0897(5) 0.8402(3) 0.0613(12) Uani 1 1 d . . . . .
H11 H 0.232166 1.068426 0.784793 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2998(7) 1.0307(6) 0.9079(4) 0.0747(15) Uani 1 1 d . . . . .
H12 H 0.406493 0.970605 0.897886 0.090 Uiso 1 1 calc R U . . .
C13 C 0.2478(8) 1.0600(6) 0.9899(4) 0.0793(16) Uani 1 1 d . . . . .
H13 H 0.319619 1.020124 1.035318 0.095 Uiso 1 1 calc R U . . .
C14 C 0.0917(8) 1.1470(6) 1.0056(3) 0.0758(15) Uani 1 1 d . . . . .
H14 H 0.056663 1.166594 1.061555 0.091 Uiso 1 1 calc R U . . .
C15 C -0.0157(7) 1.2067(5) 0.9371(3) 0.0660(13) Uani 1 1 d . . . . .
H15 H -0.123428 1.264983 0.947892 0.079 Uiso 1 1 calc R U . . .
C16 C 0.1497(6) 0.5995(5) 0.7465(3) 0.0618(12) Uani 1 1 d . . . . .
H16 H 0.220840 0.615182 0.696012 0.074 Uiso 1 1 calc R U . . .
C17 C -0.0710(6) 0.5987(5) 0.8347(3) 0.0661(13) Uani 1 1 d . . . . .
H17 H -0.185791 0.615100 0.858981 0.079 Uiso 1 1 calc R U . . .
C18 C 0.0692(7) 0.5252(5) 0.8769(3) 0.0704(14) Uani 1 1 d . . . . .
H18 H 0.068710 0.480485 0.934169 0.084 Uiso 1 1 calc R U . . .
C19 C 0.3921(6) 0.4564(6) 0.8364(3) 0.0757(15) Uani 1 1 d . . . . .
H19A H 0.469722 0.488338 0.788856 0.091 Uiso 1 1 calc R U . . .
H19B H 0.403050 0.358456 0.837407 0.091 Uiso 1 1 calc R U . . .
C20 C 0.4484(5) 0.4793(5) 0.9208(3) 0.0541(11) Uani 1 1 d . . . . .
C21 C 0.4895(6) 0.3712(5) 0.9879(3) 0.0678(13) Uani 1 1 d . . . . .
H21 H 0.483552 0.282953 0.980551 0.081 Uiso 1 1 calc R U . . .
C22 C 0.4604(6) 0.6075(5) 0.9338(3) 0.0648(13) Uani 1 1 d . . . . .
H22 H 0.434576 0.681666 0.889379 0.078 Uiso 1 1 calc R U . . .
Mo1 Mo -0.20328(4) 0.76412(3) 0.63818(2) 0.04206(13) Uani 1 1 d . . . . .
N1 N -0.0088(4) 0.9032(3) 0.6346(2) 0.0385(7) Uani 1 1 d . . . . .
N2 N -0.0465(4) 1.0162(3) 0.6800(2) 0.0434(8) Uani 1 1 d . . . . .
N3 N -0.0210(4) 0.6454(3) 0.7517(2) 0.0461(8) Uani 1 1 d . . . . .
N4 N 0.2103(5) 0.5285(3) 0.8207(2) 0.0527(9) Uani 1 1 d . . . . .
O1 O -0.0112(3) 0.6599(3) 0.57369(17) 0.0476(7) Uani 1 1 d . . . . .
O2 O -0.2997(4) 0.8695(3) 0.55253(19) 0.0614(8) Uani 1 1 d . . . . .
O3 O -0.3393(4) 0.6567(3) 0.67821(19) 0.0599(8) Uani 1 1 d . . . . .
S1 S -0.33213(14) 0.91235(12) 0.74573(8) 0.0566(3) Uani 1 1 d . . . . .
S2 S -0.26829(14) 1.16501(11) 0.78452(7) 0.0523(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.900(4) . ?
C1 O1 1.342(4) . ?
C1 C2 1.391(5) . ?
C1 C6 1.401(5) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(5) . ?
C5 C6 1.413(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.440(5) . ?
C7 N1 1.288(5) . ?
C7 H7 0.9300 . ?
C8 N2 1.284(5) . ?
C8 S1 1.742(4) . ?
C8 S2 1.745(4) . ?
C9 C10 1.498(6) . ?
C9 S2 1.819(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.378(6) . ?
C10 C15 1.394(6) . ?
C11 C12 1.373(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.359(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N3 1.311(5) . ?
C16 N4 1.326(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.343(6) . ?
C17 N3 1.351(5) . ?
C17 H17 0.9300 . ?
C18 N4 1.342(6) . ?
C18 H18 0.9300 . ?
C19 N4 1.468(5) . ?
C19 C20 1.505(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C22 1.369(6) . ?
C20 C21 1.382(6) . ?
C21 C22 1.388(6) 2_667 ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
Mo1 O2 1.687(3) . ?
Mo1 O3 1.693(3) . ?
Mo1 O1 1.927(3) . ?
Mo1 N1 2.290(3) . ?
Mo1 N3 2.375(3) . ?
Mo1 S1 2.4301(17) . ?
N1 N2 1.405(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 118.3(3) . . ?
O1 C1 C6 121.9(3) . . ?
C2 C1 C6 119.8(3) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 Br1 119.5(3) . . ?
C3 C4 Br1 119.2(3) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 C7 124.4(3) . . ?
C5 C6 C7 117.3(3) . . ?
N1 C7 C6 125.6(3) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
N2 C8 S1 127.5(3) . . ?
N2 C8 S2 121.0(3) . . ?
S1 C8 S2 111.5(2) . . ?
C10 C9 S2 112.6(3) . . ?
C10 C9 H9A 109.1 . . ?
S2 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
S2 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C15 117.6(4) . . ?
C11 C10 C9 121.7(4) . . ?
C15 C10 C9 120.7(4) . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 120.7(5) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N3 C16 N4 112.9(4) . . ?
N3 C16 H16 123.5 . . ?
N4 C16 H16 123.5 . . ?
C18 C17 N3 110.1(4) . . ?
C18 C17 H17 124.9 . . ?
N3 C17 H17 124.9 . . ?
N4 C18 C17 106.9(4) . . ?
N4 C18 H18 126.6 . . ?
C17 C18 H18 126.6 . . ?
N4 C19 C20 112.3(4) . . ?
N4 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N4 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C22 C20 C21 117.8(4) . . ?
C22 C20 C19 121.3(4) . . ?
C21 C20 C19 120.8(5) . . ?
C20 C21 C22 120.9(5) . 2_667 ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 2_667 . ?
C20 C22 C21 121.3(4) . 2_667 ?
C20 C22 H22 119.4 . . ?
C21 C22 H22 119.4 2_667 . ?
O2 Mo1 O3 106.10(15) . . ?
O2 Mo1 O1 97.59(14) . . ?
O3 Mo1 O1 106.58(13) . . ?
O2 Mo1 N1 89.97(13) . . ?
O3 Mo1 N1 160.06(13) . . ?
O1 Mo1 N1 82.27(12) . . ?
O2 Mo1 N3 167.55(13) . . ?
O3 Mo1 N3 86.34(14) . . ?
O1 Mo1 N3 78.94(13) . . ?
N1 Mo1 N3 77.74(12) . . ?
O2 Mo1 S1 96.04(12) . . ?
O3 Mo1 S1 90.19(11) . . ?
O1 Mo1 S1 154.41(8) . . ?
N1 Mo1 S1 76.17(9) . . ?
N3 Mo1 S1 83.11(10) . . ?
C7 N1 N2 112.5(3) . . ?
C7 N1 Mo1 125.5(3) . . ?
N2 N1 Mo1 121.7(2) . . ?
C8 N2 N1 113.8(3) . . ?
C16 N3 C17 104.0(4) . . ?
C16 N3 Mo1 127.9(3) . . ?
C17 N3 Mo1 127.8(3) . . ?
C16 N4 C18 106.0(4) . . ?
C16 N4 C19 127.2(4) . . ?
C18 N4 C19 126.5(4) . . ?
C1 O1 Mo1 137.3(2) . . ?
C8 S1 Mo1 99.87(14) . . ?
C8 S2 C9 103.5(2) . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1974270'
loop_
_audit_author_name
_audit_author_address
'Syamal Chakrabarti'
;University of Calcutta
India
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 Br2 Mo2 N6 O6 S4, 2(C H Cl3)'
_chemical_formula_sum            'C44 H34 Br2 Cl6 Mo2 N6 O6 S4'
_chemical_formula_weight         1435.41

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0645(10)
_cell_length_b                   11.1077(14)
_cell_length_c                   13.1366(13)
_cell_angle_alpha                69.636(10)
_cell_angle_beta                 65.582(9)
_cell_angle_gamma                66.708(10)
_cell_volume                     1317.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9305
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      30.00

_exptl_crystal_description       cuboid
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    2.508
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            9305
_diffrn_reflns_av_unetI/netI     0.1266
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.350
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             7342
_reflns_number_gt                4729
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7342
_refine_ls_number_parameters     321
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.63391(5) 0.57259(5) 0.16932(4) 0.01859(12) Uani 1 1 d . . . . .
S1 S 0.44609(15) 0.52915(15) 0.34652(12) 0.0259(3) Uani 1 1 d . . . . .
S2 S 0.25172(15) 0.37812(15) 0.42006(12) 0.0262(3) Uani 1 1 d . . . . .
Br1 Br 0.97402(6) 0.24470(6) -0.33900(5) 0.03075(16) Uani 1 1 d . . . . .
O1 O 0.7981(4) 0.5172(4) 0.0431(3) 0.0222(8) Uani 1 1 d . . . . .
O2 O 0.5334(4) 0.6973(4) 0.0942(3) 0.0309(10) Uani 1 1 d . . . . .
O3 O 0.6842(4) 0.6480(4) 0.2320(3) 0.0263(9) Uani 1 1 d . . . . .
C1 C 0.8281(5) 0.4630(5) -0.0452(4) 0.0190(11) Uani 1 1 d . . . . .
C2 C 0.9488(5) 0.4719(6) -0.1356(4) 0.0231(12) Uani 1 1 d . . . . .
H2 H 1.001900 0.520030 -0.136828 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9906(6) 0.4092(6) -0.2244(5) 0.0262(13) Uani 1 1 d . . . . .
H3 H 1.072234 0.414090 -0.284805 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9103(6) 0.3395(5) -0.2224(5) 0.0223(12) Uani 1 1 d . . . . .
C5 C 0.7891(5) 0.3300(5) -0.1343(4) 0.0205(12) Uani 1 1 d . . . . .
H5 H 0.736494 0.282870 -0.135150 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7448(5) 0.3924(5) -0.0422(4) 0.0166(11) Uani 1 1 d . . . . .
C7 C 0.6233(5) 0.3709(5) 0.0510(4) 0.0171(11) Uani 1 1 d . . . . .
H7 H 0.578570 0.319980 0.044181 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3979(5) 0.4190(5) 0.3135(4) 0.0189(11) Uani 1 1 d . . . . .
C9 C 0.2166(6) 0.2783(6) 0.3573(5) 0.0276(13) Uani 1 1 d . . . . .
H9A H 0.118514 0.285033 0.390865 0.033 Uiso 1 1 calc R U . . .
H9B H 0.234383 0.318158 0.276057 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2978(6) 0.1317(6) 0.3710(5) 0.0282(13) Uani 1 1 d . . . . .
C11 C 0.3286(6) 0.0557(6) 0.4706(5) 0.0301(14) Uani 1 1 d . . . . .
H11 H 0.303379 0.096543 0.530324 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3970(6) -0.0814(6) 0.4822(6) 0.0372(16) Uani 1 1 d . . . . .
H12 H 0.418271 -0.131373 0.549162 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4330(7) -0.1429(7) 0.3956(6) 0.0453(18) Uani 1 1 d . . . . .
H13 H 0.478024 -0.234598 0.403623 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4020(7) -0.0673(7) 0.2959(6) 0.0471(19) Uani 1 1 d . . . . .
H14 H 0.425709 -0.108844 0.237053 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3364(7) 0.0685(7) 0.2831(6) 0.0385(16) Uani 1 1 d . . . . .
H15 H 0.317703 0.118383 0.215172 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8515(6) 0.2621(5) 0.2216(5) 0.0241(12) Uani 1 1 d . . . . .
H16 H 0.854564 0.264298 0.149188 0.029 Uiso 1 1 calc R U . . .
C17 C 0.9345(6) 0.1485(5) 0.2753(5) 0.0250(13) Uani 1 1 d . . . . .
H17 H 0.992478 0.078257 0.238448 0.030 Uiso 1 1 calc R U . . .
C18 C 0.9299(5) 0.1412(5) 0.3842(5) 0.0215(12) Uani 1 1 d . . . . .
C19 C 0.8448(5) 0.2520(5) 0.4318(5) 0.0241(12) Uani 1 1 d . . . . .
H19 H 0.840332 0.252636 0.503906 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7669(5) 0.3610(5) 0.3722(4) 0.0211(12) Uani 1 1 d . . . . .
H20 H 0.710539 0.433916 0.406087 0.025 Uiso 1 1 calc R U . . .
C22 C 1.0139(6) 0.0188(6) 0.4421(5) 0.0258(13) Uani 1 1 d . . . . .
H22 H 1.090261 -0.036148 0.397227 0.031 Uiso 1 1 calc R U . . .
N1 N 0.5699(4) 0.4158(4) 0.1439(4) 0.0187(9) Uani 1 1 d . . . . .
N2 N 0.4556(4) 0.3713(4) 0.2218(4) 0.0188(9) Uani 1 1 d . . . . .
N3 N 0.7678(4) 0.3680(4) 0.2676(4) 0.0203(10) Uani 1 1 d . . . . .
Cl1 Cl 0.6392(2) 0.0304(2) 0.01693(17) 0.0687(7) Uani 1 1 d D . . . .
Cl2 Cl 0.7321(2) 0.0224(2) 0.19327(19) 0.0690(6) Uani 1 1 d D . . . .
C1A C 0.7472(6) -0.0658(7) 0.1025(5) 0.055(2) Uiso 0.447(10) 1 d D U P A 1
H1A H 0.697653 -0.131121 0.155665 0.066 Uiso 0.447(10) 1 calc R U P A 1
Cl3 Cl 0.8816(7) -0.1608(6) 0.0164(4) 0.070(3) Uani 0.447(10) 1 d D . P A 1
C1B C 0.7472(6) -0.0658(7) 0.1025(5) 0.055(2) Uiso 0.553(10) 1 d D U P A 2
H1B H 0.730595 -0.153114 0.143644 0.066 Uiso 0.553(10) 1 calc R U P A 2
Cl4 Cl 0.9351(5) -0.0836(8) 0.0198(4) 0.080(3) Uani 0.553(10) 1 d D . P A 2


_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 O2 1.693(3) . ?
Mo1 O3 1.707(4) . ?
Mo1 O1 1.940(4) . ?
Mo1 N1 2.285(4) . ?
Mo1 N3 2.430(4) . ?
Mo1 S1 2.4458(16) . ?
S1 C8 1.746(5) . ?
S2 C8 1.746(6) . ?
S2 C9 1.817(6) . ?
Br1 C4 1.895(5) . ?
O1 C1 1.353(6) . ?
C1 C2 1.384(7) . ?
C1 C6 1.409(7) . ?
C2 C3 1.388(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(7) . ?
C5 C6 1.417(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(7) . ?
C7 N1 1.298(6) . ?
C7 H7 0.9300 . ?
C8 N2 1.297(6) . ?
C9 C10 1.505(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.383(8) . ?
C10 C15 1.388(8) . ?
C11 C12 1.392(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N3 1.333(6) . ?
C16 C17 1.389(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(7) . ?
C18 C22 1.469(7) . ?
C19 C20 1.377(7) . ?
C19 H19 0.9300 . ?
C20 N3 1.345(6) . ?
C20 H20 0.9300 . ?
C22 C22 1.362(10) 2_756 ?
C22 H22 0.9300 . ?
N1 N2 1.401(6) . ?
Cl1 C1B 1.760(6) . ?
Cl1 C1A 1.760(6) . ?
Cl2 C1B 1.711(6) . ?
Cl2 C1A 1.711(6) . ?
C1A Cl3 1.674(6) . ?
C1A H1A 0.9800 . ?
C1B Cl4 1.870(7) . ?
C1B H1B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O3 106.68(18) . . ?
O2 Mo1 O1 99.43(17) . . ?
O3 Mo1 O1 104.42(17) . . ?
O2 Mo1 N1 90.58(17) . . ?
O3 Mo1 N1 159.68(16) . . ?
O1 Mo1 N1 82.62(15) . . ?
O2 Mo1 N3 170.23(17) . . ?
O3 Mo1 N3 83.06(15) . . ?
O1 Mo1 N3 78.43(15) . . ?
N1 Mo1 N3 79.70(14) . . ?
O2 Mo1 S1 97.16(15) . . ?
O3 Mo1 S1 90.96(14) . . ?
O1 Mo1 S1 152.98(12) . . ?
N1 Mo1 S1 76.00(12) . . ?
N3 Mo1 S1 81.61(11) . . ?
C8 S1 Mo1 99.93(19) . . ?
C8 S2 C9 102.2(3) . . ?
C1 O1 Mo1 135.8(3) . . ?
O1 C1 C2 117.3(5) . . ?
O1 C1 C6 121.4(5) . . ?
C2 C1 C6 121.1(5) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 Br1 119.2(4) . . ?
C5 C4 Br1 118.9(4) . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 117.8(5) . . ?
C1 C6 C7 124.9(5) . . ?
C5 C6 C7 117.2(5) . . ?
N1 C7 C6 126.0(5) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
N2 C8 S1 127.5(4) . . ?
N2 C8 S2 120.4(4) . . ?
S1 C8 S2 112.0(3) . . ?
C10 C9 S2 116.7(4) . . ?
C10 C9 H9A 108.1 . . ?
S2 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
S2 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C15 118.7(6) . . ?
C11 C10 C9 122.4(5) . . ?
C15 C10 C9 118.9(5) . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.4(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.6(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C10 120.5(6) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
N3 C16 C17 124.0(5) . . ?
N3 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 117.0(5) . . ?
C17 C18 C22 118.9(5) . . ?
C19 C18 C22 124.0(5) . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
N3 C20 C19 123.7(5) . . ?
N3 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C22 C22 C18 123.7(7) 2_756 . ?
C22 C22 H22 118.2 2_756 . ?
C18 C22 H22 118.2 . . ?
C7 N1 N2 112.4(4) . . ?
C7 N1 Mo1 124.2(4) . . ?
N2 N1 Mo1 122.9(3) . . ?
C8 N2 N1 113.3(4) . . ?
C16 N3 C20 116.1(4) . . ?
C16 N3 Mo1 124.1(3) . . ?
C20 N3 Mo1 119.6(3) . . ?
Cl3 C1A Cl2 134.2(5) . . ?
Cl3 C1A Cl1 102.7(4) . . ?
Cl2 C1A Cl1 111.0(3) . . ?
Cl3 C1A H1A 101.4 . . ?
Cl2 C1A H1A 101.4 . . ?
Cl1 C1A H1A 101.4 . . ?
Cl2 C1B Cl1 111.0(3) . . ?
Cl2 C1B Cl4 96.6(4) . . ?
Cl1 C1B Cl4 112.5(4) . . ?
Cl2 C1B H1B 112.0 . . ?
Cl1 C1B H1B 112.0 . . ?
Cl4 C1B H1B 112.0 . . ?

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
C16 H16 Cl3 0.93 2.90 3.456(7) 119.7 2_755
C19 H19 Br1 0.93 2.96 3.796(5) 150.7 1_556
C1A H1A O3 0.98 2.35 3.240(8) 151.3 1_545
C1B H1B O3 0.98 2.26 3.240(8) 176.5 1_545

_refine_diff_density_max         1.165
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.160

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1974271'
loop_
_audit_author_name
_audit_author_address
'Syamal Chakrabarti'
;University of Calcutta
India
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H36 Br2 Mo2 N6 O6 S4'
_chemical_formula_weight         1212.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.3179(6)
_cell_length_b                   6.6907(3)
_cell_length_c                   31.3842(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.576(2)
_cell_angle_gamma                90
_cell_volume                     2542.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7583
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.25

_exptl_crystal_description       cuboid
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    2.278
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29731
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.320
_diffrn_reflns_theta_max         26.871
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5390
_reflns_number_gt                4078
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+2.0724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5387
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.43394(2) 1.38694(4) 0.40029(2) 0.05014(11) Uani 1 1 d . . . . .
Br1 Br 0.16335(4) 0.67498(8) 0.53806(2) 0.08288(16) Uani 1 1 d . . . . .
S1 S 0.56791(8) 1.31372(14) 0.35478(4) 0.0630(3) Uani 1 1 d . . . . .
S2 S 0.73319(8) 1.00187(14) 0.35771(4) 0.0638(3) Uani 1 1 d . . . . .
N2 N 0.5786(2) 0.9802(4) 0.40507(9) 0.0457(6) Uani 1 1 d . . . . .
N1 N 0.48583(19) 1.0654(3) 0.41803(8) 0.0391(6) Uani 1 1 d . . . . .
N3 N 0.3124(2) 1.2114(4) 0.34007(9) 0.0486(7) Uani 1 1 d . . . . .
O1 O 0.3108(2) 1.3106(4) 0.42706(9) 0.0599(6) Uani 1 1 d . . . . .
O2 O 0.5208(2) 1.4720(4) 0.44458(9) 0.0744(8) Uani 1 1 d . . . . .
O3 O 0.3877(2) 1.5935(3) 0.37100(10) 0.0700(8) Uani 1 1 d . . . . .
C1 C 0.2153(3) 0.8757(6) 0.50396(11) 0.0565(9) Uani 1 1 d . . . . .
C2 C 0.1557(3) 1.0508(6) 0.49581(13) 0.0644(10) Uani 1 1 d . . . . .
H2 H 0.092610 1.070094 0.507686 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1892(3) 1.1965(6) 0.47024(13) 0.0611(10) Uani 1 1 d . . . . .
H3 H 0.148267 1.313458 0.464534 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2840(3) 1.1695(5) 0.45288(11) 0.0482(8) Uani 1 1 d . . . . .
C5 C 0.3467(2) 0.9924(5) 0.46164(10) 0.0419(7) Uani 1 1 d . . . . .
C6 C 0.3102(3) 0.8452(5) 0.48769(11) 0.0479(8) Uani 1 1 d . . . . .
H6 H 0.350159 0.727501 0.493894 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4448(2) 0.9509(4) 0.44393(10) 0.0388(7) Uani 1 1 d . . . . .
H7 H 0.481344 0.831244 0.451957 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6179(3) 1.0857(5) 0.37742(12) 0.0504(8) Uani 1 1 d . . . . .
C9 C 0.7646(3) 0.7721(5) 0.38825(13) 0.0583(9) Uani 1 1 d . . . . .
H9A H 0.766220 0.797148 0.418800 0.070 Uiso 1 1 calc R U . . .
H9B H 0.707897 0.673227 0.378473 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8750(3) 0.6948(5) 0.38171(11) 0.0512(8) Uani 1 1 d . . . . .
C11 C 0.9706(3) 0.7986(9) 0.39805(15) 0.0854(15) Uani 1 1 d . . . . .
H11 H 0.966049 0.921199 0.411577 0.102 Uiso 1 1 calc R U . . .
C12 C 1.0720(4) 0.7230(12) 0.39457(17) 0.108(2) Uani 1 1 d . . . . .
H12 H 1.135870 0.792686 0.406215 0.129 Uiso 1 1 calc R U . . .
C13 C 1.0789(4) 0.5450(11) 0.37396(18) 0.1018(19) Uani 1 1 d . . . . .
H13 H 1.147793 0.493657 0.371689 0.122 Uiso 1 1 calc R U . . .
C14 C 0.9856(5) 0.4419(8) 0.35667(18) 0.0928(16) Uani 1 1 d . . . . .
H14 H 0.990677 0.321587 0.342326 0.111 Uiso 1 1 calc R U . . .
C15 C 0.8833(3) 0.5179(6) 0.36065(14) 0.0664(10) Uani 1 1 d . . . . .
H15 H 0.819575 0.447875 0.348898 0.080 Uiso 1 1 calc R U . . .
C16 C 0.2822(4) 1.0246(6) 0.34136(15) 0.0886(16) Uani 1 1 d . . . . .
H16 H 0.310814 0.951269 0.366037 0.106 Uiso 1 1 calc R U . . .
C17 C 0.2110(4) 0.9286(7) 0.30882(16) 0.0943(17) Uani 1 1 d . . . . .
H17 H 0.193614 0.794966 0.312191 0.113 Uiso 1 1 calc R U . . .
C18 C 0.1659(3) 1.0261(6) 0.27190(12) 0.0552(9) Uani 1 1 d . . . . .
C19 C 0.1956(4) 1.2206(8) 0.27084(15) 0.0945(16) Uani 1 1 d . . . . .
H19 H 0.166453 1.297813 0.246811 0.113 Uiso 1 1 calc R U . . .
C20 C 0.2675(4) 1.3064(7) 0.30437(15) 0.0889(15) Uani 1 1 d . . . . .
H20 H 0.285890 1.440128 0.301755 0.107 Uiso 1 1 calc R U . . .
C21 C 0.0898(3) 0.9194(7) 0.23561(13) 0.0733(12) Uani 1 1 d . . . . .
H21A H 0.055506 1.018129 0.214780 0.088 Uiso 1 1 calc R U . . .
H21B H 0.133871 0.832106 0.220900 0.088 Uiso 1 1 calc R U . . .
C22 C 0.000000 0.7967(9) 0.250000 0.0762(18) Uani 1 2 d S T P . .
H22A H 0.033341 0.711048 0.273772 0.091 Uiso 0.5 1 calc R U P . .
H22B H -0.033344 0.711064 0.226225 0.091 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.690(3) . ?
Mo1 O3 1.699(2) . ?
Mo1 O1 1.933(2) . ?
Mo1 N1 2.284(2) . ?
Mo1 S1 2.4224(11) . ?
Mo1 N3 2.481(3) . ?
Br1 C1 1.900(4) . ?
S1 C8 1.746(3) . ?
S2 C8 1.743(3) . ?
S2 C9 1.815(4) . ?
N2 C8 1.280(4) . ?
N2 N1 1.403(3) . ?
N1 C7 1.286(4) . ?
N3 C16 1.306(5) . ?
N3 C20 1.318(5) . ?
O1 C4 1.325(4) . ?
C1 C6 1.375(5) . ?
C1 C2 1.381(5) . ?
C2 C3 1.374(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(4) . ?
C5 C6 1.406(5) . ?
C5 C7 1.447(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.504(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.369(5) . ?
C10 C11 1.382(6) . ?
C11 C12 1.370(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.354(6) . ?
C18 C21 1.514(5) . ?
C19 C20 1.371(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.512(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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 O3 105.66(13) . . ?
O2 Mo1 O1 99.25(14) . . ?
O3 Mo1 O1 103.75(12) . . ?
O2 Mo1 N1 90.58(11) . . ?
O3 Mo1 N1 161.64(12) . . ?
O1 Mo1 N1 81.50(9) . . ?
O2 Mo1 S1 98.96(11) . . ?
O3 Mo1 S1 92.45(11) . . ?
O1 Mo1 S1 151.26(8) . . ?
N1 Mo1 S1 76.28(7) . . ?
O2 Mo1 N3 171.38(11) . . ?
O3 Mo1 N3 82.96(11) . . ?
O1 Mo1 N3 78.10(10) . . ?
N1 Mo1 N3 80.94(9) . . ?
S1 Mo1 N3 80.59(7) . . ?
C8 S1 Mo1 99.45(12) . . ?
C8 S2 C9 101.18(16) . . ?
C8 N2 N1 113.7(3) . . ?
C7 N1 N2 112.2(2) . . ?
C7 N1 Mo1 126.19(19) . . ?
N2 N1 Mo1 121.21(18) . . ?
C16 N3 C20 114.2(3) . . ?
C16 N3 Mo1 124.4(2) . . ?
C20 N3 Mo1 121.3(3) . . ?
C4 O1 Mo1 139.2(2) . . ?
C6 C1 C2 121.1(4) . . ?
C6 C1 Br1 120.1(3) . . ?
C2 C1 Br1 118.8(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
O1 C4 C3 118.0(3) . . ?
O1 C4 C5 121.9(3) . . ?
C3 C4 C5 120.1(3) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 C7 117.9(3) . . ?
C4 C5 C7 123.4(3) . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N1 C7 C5 125.5(3) . . ?
N1 C7 H7 117.2 . . ?
C5 C7 H7 117.2 . . ?
N2 C8 S2 119.8(2) . . ?
N2 C8 S1 127.5(3) . . ?
S2 C8 S1 112.7(2) . . ?
C10 C9 S2 109.2(2) . . ?
C10 C9 H9A 109.8 . . ?
S2 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
S2 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C15 C10 C11 118.7(4) . . ?
C15 C10 C9 120.8(3) . . ?
C11 C10 C9 120.5(4) . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C10 C15 C14 120.7(4) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N3 C16 C17 124.7(4) . . ?
N3 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 114.4(4) . . ?
C19 C18 C21 124.6(4) . . ?
C17 C18 C21 121.0(4) . . ?
C18 C19 C20 121.5(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
N3 C20 C19 124.1(4) . . ?
N3 C20 H20 117.9 . . ?
C19 C20 H20 117.9 . . ?
C22 C21 C18 114.7(3) . . ?
C22 C21 H21A 108.6 . . ?
C18 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C18 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C21 114.2(5) . 2 ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 2 . ?
C21 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 2 . ?
H22A C22 H22B 107.6 . . ?

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.061



