# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound_3c
_database_code_depnum_ccdc_archive 'CCDC 1880952'
loop_
_audit_author_name
_audit_author_address
'Vitor Felix'
;University of Aveiro
Portugal
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 F3 Mo N3 O7 S'
_chemical_formula_weight         775.59

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.9182(6)
_cell_length_b                   13.4256(8)
_cell_length_c                   14.5907(8)
_cell_angle_alpha                66.621(6)
_cell_angle_beta                 71.534(5)
_cell_angle_gamma                72.517(5)
_cell_volume                     1657.12(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8078
_cell_measurement_theta_min      2.653
_cell_measurement_theta_max      24.998

_exptl_crystal_description       block
_exptl_crystal_colour            dark
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.529
_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  0.912
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffraction X-Calibur 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            8078
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.653
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             5726
_reflns_number_gt                5342
_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-2013/1 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0269P)²+1.2115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5726
_refine_ls_number_parameters     533
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.065
_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
Mo Mo 0.62886(2) 0.59367(2) 0.66864(2) 0.02130(6) Uani 1 1 d . . . . .
O5 O 0.77228(18) 0.37227(13) 0.81224(12) 0.0402(4) Uani 1 1 d . . . . .
O7 O 0.41676(17) 0.43774(14) 0.72476(13) 0.0403(4) Uani 1 1 d . . . . .
O38 O 1.32167(15) 0.73701(12) 0.43138(11) 0.0309(3) Uani 1 1 d . . . . .
O48 O 0.01601(16) 0.54027(14) 1.08740(13) 0.0428(4) Uani 1 1 d . . . . .
N31 N 0.76408(17) 0.70335(13) 0.66953(12) 0.0238(3) Uani 1 1 d . . . . .
N41 N 0.51549(17) 0.65381(13) 0.79939(12) 0.0235(3) Uani 1 1 d . . . . .
N51 N 0.49489(19) 0.75226(15) 0.59192(14) 0.0303(4) Uani 1 1 d . . . . .
C1 C 0.6286(2) 0.5597(2) 0.52317(17) 0.0317(5) Uani 1 1 d . . . . .
H1A H 0.630(3) 0.483(2) 0.5410(18) 0.038 Uiso 1 1 d . U . . .
H1B H 0.557(3) 0.613(2) 0.4900(19) 0.038 Uiso 1 1 d . U . . .
C2 C 0.7549(2) 0.59175(18) 0.51392(16) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.770(2) 0.663(2) 0.4724(18) 0.034 Uiso 1 1 d . U . . .
C3 C 0.8451(2) 0.51586(19) 0.57897(16) 0.0284(4) Uani 1 1 d . . . . .
H3A H 0.852(2) 0.440(2) 0.5939(18) 0.034 Uiso 1 1 d . U . . .
H3B H 0.928(3) 0.5337(19) 0.5813(17) 0.034 Uiso 1 1 d . U . . .
C4 C 0.7222(2) 0.45606(18) 0.75898(16) 0.0277(4) Uani 1 1 d . . . . .
C6 C 0.4917(2) 0.49897(18) 0.70222(16) 0.0291(5) Uani 1 1 d . . . . .
C11 C 0.7121(2) 0.74583(16) 0.74164(15) 0.0242(4) Uani 1 1 d . . . . .
C12 C 0.7626(2) 0.81403(16) 0.77649(16) 0.0266(4) Uani 1 1 d . . . . .
C13 C 0.8793(2) 0.86492(17) 0.74215(18) 0.0324(5) Uani 1 1 d . . . . .
H13 H 0.947396 0.861682 0.682037 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8928(3) 0.92212(18) 0.80062(19) 0.0381(5) Uani 1 1 d . . . . .
H14 H 0.970401 0.957813 0.777429 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7960(3) 0.92698(18) 0.89004(19) 0.0387(5) Uani 1 1 d . . . . .
H15 H 0.809841 0.964809 0.926603 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6750(3) 0.87537(17) 0.92795(17) 0.0328(5) Uani 1 1 d . . . . .
C17 C 0.5684(3) 0.87050(19) 1.01962(18) 0.0395(6) Uani 1 1 d . . . . .
H17 H 0.574281 0.903304 1.063293 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4563(3) 0.81787(19) 1.04496(17) 0.0400(6) Uani 1 1 d . . . . .
H18 H 0.387561 0.816104 1.105886 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4409(2) 0.76635(17) 0.98258(16) 0.0311(5) Uani 1 1 d . . . . .
H19 H 0.362778 0.732282 1.001238 0.037 Uiso 1 1 calc R U . . .
C20 C 0.5439(2) 0.76759(16) 0.89366(15) 0.0254(4) Uani 1 1 d . . . . .
C21 C 0.5734(2) 0.71885(15) 0.81375(15) 0.0233(4) Uani 1 1 d . . . . .
C22 C 0.6608(2) 0.82150(16) 0.86751(16) 0.0264(4) Uani 1 1 d . . . . .
C32 C 0.9058(2) 0.71883(16) 0.60674(15) 0.0231(4) Uani 1 1 d . . . . .
C33 C 1.0269(2) 0.66115(17) 0.64844(16) 0.0280(4) Uani 1 1 d . . . . .
H33 H 1.015397 0.616747 0.717020 0.034 Uiso 1 1 calc R U . . .
C34 C 1.1634(2) 0.67032(17) 0.58756(16) 0.0276(4) Uani 1 1 d . . . . .
H34 H 1.244337 0.632082 0.615269 0.033 Uiso 1 1 calc R U . . .
C35 C 1.1814(2) 0.73623(17) 0.48499(15) 0.0249(4) Uani 1 1 d . . . . .
C36 C 1.0607(2) 0.79423(17) 0.44384(15) 0.0258(4) Uani 1 1 d . . . . .
H36 H 1.071997 0.839461 0.375513 0.031 Uiso 1 1 calc R U . . .
C37 C 0.9227(2) 0.78431(16) 0.50540(15) 0.0255(4) Uani 1 1 d . . . . .
H37 H 0.841509 0.822155 0.477862 0.031 Uiso 1 1 calc R U . . .
C39 C 1.3470(3) 0.7943(2) 0.32370(17) 0.0425(6) Uani 1 1 d . . . . .
H39A H 1.302836 0.764917 0.292731 0.064 Uiso 1 1 calc R U . . .
H39B H 1.449549 0.784795 0.294829 0.064 Uiso 1 1 calc R U . . .
H39C H 1.305660 0.871673 0.310979 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3806(2) 0.62707(16) 0.86706(15) 0.0237(4) Uani 1 1 d . . . . .
C43 C 0.2571(2) 0.70814(18) 0.87333(17) 0.0317(5) Uani 1 1 d . . . . .
H43 H 0.258113 0.780588 0.829298 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1314(2) 0.68183(19) 0.94513(18) 0.0345(5) Uani 1 1 d . . . . .
H44 H 0.048015 0.736544 0.948996 0.041 Uiso 1 1 calc R U . . .
C45 C 0.1298(2) 0.57441(19) 1.01095(16) 0.0305(5) Uani 1 1 d . . . . .
C46 C 0.2523(2) 0.49250(18) 1.00045(16) 0.0309(5) Uani 1 1 d . . . . .
H46 H 0.250157 0.419434 1.042358 0.037 Uiso 1 1 calc R U . . .
C47 C 0.3768(2) 0.51805(17) 0.92883(16) 0.0271(4) Uani 1 1 d . . . . .
H47 H 0.458195 0.462458 0.921827 0.033 Uiso 1 1 calc R U . . .
C49 C -0.1011(3) 0.6238(3) 1.1129(2) 0.0606(8) Uani 1 1 d . . . . .
H49A H -0.145861 0.665503 1.055713 0.091 Uiso 1 1 calc R U . . .
H49B H -0.065209 0.672356 1.129042 0.091 Uiso 1 1 calc R U . . .
H49C H -0.171180 0.589913 1.171125 0.091 Uiso 1 1 calc R U . . .
C52 C 0.4282(3) 0.83255(19) 0.55006(19) 0.0370(5) Uani 1 1 d . . . . .
C53 C 0.3436(3) 0.9362(2) 0.4941(2) 0.0563(8) Uani 1 1 d . . . . .
H53A H 0.342370 0.994383 0.516972 0.084 Uiso 1 1 calc R U . . .
H53B H 0.246043 0.927581 0.506455 0.084 Uiso 1 1 calc R U . . .
H53C H 0.386788 0.954581 0.422040 0.084 Uiso 1 1 calc R U . . .
S71 S 0.3042(4) 1.0524(3) 0.7321(3) 0.0481(8) Uani 0.548(9) 1 d D U P A 1
S81 S 0.3051(4) 1.0379(3) 0.7041(4) 0.0388(8) Uani 0.452(9) 1 d D U P A 2
F86 F 0.2627(8) 1.1745(13) 0.8002(12) 0.246(7) Uani 0.452(9) 1 d D U P A 2
F87 F 0.1587(14) 1.0417(19) 0.8857(8) 0.247(11) Uani 0.452(9) 1 d D U P A 2
F88 F 0.0745(8) 1.1670(11) 0.7663(10) 0.135(4) Uani 0.452(9) 1 d D U P A 2
O82 O 0.2168(8) 0.9813(8) 0.6908(6) 0.0602(19) Uani 0.452(9) 1 d D U P A 2
O83 O 0.4315(6) 0.9702(6) 0.7400(6) 0.078(2) Uani 0.452(9) 1 d D U P A 2
O84 O 0.3389(9) 1.1269(6) 0.6152(5) 0.0502(17) Uani 0.452(9) 1 d D U P A 2
C85 C 0.1975(12) 1.1105(15) 0.7911(10) 0.135(7) Uani 0.452(9) 1 d D U P A 2
F76 F 0.1387(7) 0.9780(4) 0.9080(5) 0.0781(16) Uani 0.548(9) 1 d D U P A 1
F77 F 0.1767(11) 1.1381(4) 0.8730(6) 0.115(3) Uani 0.548(9) 1 d D U P A 1
F78 F 0.0319(7) 1.1214(5) 0.8052(5) 0.0777(16) Uani 0.548(9) 1 d D U P A 1
O72 O 0.4240(6) 1.0186(6) 0.7784(5) 0.0801(19) Uani 0.548(9) 1 d D U P A 1
O74 O 0.3023(9) 1.1550(6) 0.6518(6) 0.078(2) Uani 0.548(9) 1 d D U P A 1
O73 O 0.2560(11) 0.9699(8) 0.7212(7) 0.106(3) Uani 0.548(9) 1 d D U P A 1
C75 C 0.1583(10) 1.0743(5) 0.8312(6) 0.053(2) Uani 0.548(9) 1 d D U P A 1


_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
Mo C4 1.955(2) . ?
Mo C6 1.957(2) . ?
Mo N41 2.2077(16) . ?
Mo C2 2.213(2) . ?
Mo N51 2.2143(18) . ?
Mo N31 2.2760(16) . ?
Mo C3 2.316(2) . ?
Mo C1 2.342(2) . ?
O5 C4 1.154(3) . ?
O7 C6 1.155(3) . ?
O38 C35 1.364(2) . ?
O38 C39 1.425(3) . ?
O48 C45 1.355(3) . ?
O48 C49 1.421(3) . ?
N31 C11 1.286(3) . ?
N31 C32 1.438(2) . ?
N41 C21 1.288(3) . ?
N41 C42 1.436(2) . ?
N51 C52 1.130(3) . ?
C1 C2 1.394(3) . ?
C1 H1A 0.96(3) . ?
C1 H1B 0.94(3) . ?
C2 C3 1.401(3) . ?
C2 H2 0.93(2) . ?
C3 H3A 0.94(2) . ?
C3 H3B 0.94(2) . ?
C11 C12 1.468(3) . ?
C11 C21 1.487(3) . ?
C12 C13 1.376(3) . ?
C12 C22 1.410(3) . ?
C13 C14 1.410(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.415(3) . ?
C15 H15 0.9300 . ?
C16 C22 1.402(3) . ?
C16 C17 1.410(3) . ?
C17 C18 1.370(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.407(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(3) . ?
C19 H19 0.9300 . ?
C20 C22 1.421(3) . ?
C20 C21 1.466(3) . ?
C32 C37 1.374(3) . ?
C32 C33 1.394(3) . ?
C33 C34 1.374(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(3) . ?
C36 C37 1.391(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C42 C43 1.379(3) . ?
C42 C47 1.386(3) . ?
C43 C44 1.386(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(3) . ?
C46 C47 1.374(3) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C52 C53 1.462(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
S71 O74 1.410(6) . ?
S71 O73 1.410(7) . ?
S71 O72 1.421(6) . ?
S71 C75 1.740(10) . ?
S81 O84 1.400(8) . ?
S81 O82 1.418(7) . ?
S81 O83 1.422(6) . ?
S81 C85 1.788(14) . ?
F86 C85 1.286(13) . ?
F87 C85 1.331(12) . ?
F88 C85 1.304(12) . ?
F76 C75 1.353(9) . ?
F77 C75 1.309(8) . ?
F78 C75 1.323(8) . ?

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
C4 Mo C6 79.62(9) . . ?
C4 Mo N41 90.74(7) . . ?
C6 Mo N41 93.51(7) . . ?
C4 Mo C2 102.96(8) . . ?
C6 Mo C2 102.54(8) . . ?
N41 Mo C2 160.45(7) . . ?
C4 Mo N51 169.70(7) . . ?
C6 Mo N51 97.37(8) . . ?
N41 Mo N51 79.57(6) . . ?
C2 Mo N51 87.29(8) . . ?
C4 Mo N31 96.10(7) . . ?
C6 Mo N31 166.02(7) . . ?
N41 Mo N31 73.13(6) . . ?
C2 Mo N31 91.38(7) . . ?
N51 Mo N31 84.48(6) . . ?
C4 Mo C3 68.84(8) . . ?
C6 Mo C3 106.26(8) . . ?
N41 Mo C3 147.79(7) . . ?
C2 Mo C3 35.94(8) . . ?
N51 Mo C3 121.40(7) . . ?
N31 Mo C3 84.20(7) . . ?
C4 Mo C1 107.65(8) . . ?
C6 Mo C1 69.20(8) . . ?
N41 Mo C1 151.22(7) . . ?
C2 Mo C1 35.50(8) . . ?
N51 Mo C1 80.10(8) . . ?
N31 Mo C1 124.67(7) . . ?
C3 Mo C1 60.99(8) . . ?
C35 O38 C39 117.89(16) . . ?
C45 O48 C49 117.09(19) . . ?
C11 N31 C32 117.87(16) . . ?
C11 N31 Mo 114.76(13) . . ?
C32 N31 Mo 126.96(12) . . ?
C21 N41 C42 118.55(17) . . ?
C21 N41 Mo 117.30(13) . . ?
C42 N41 Mo 124.13(12) . . ?
C52 N51 Mo 177.92(19) . . ?
C2 C1 Mo 67.19(12) . . ?
C2 C1 H1A 118.8(15) . . ?
Mo C1 H1A 109.0(15) . . ?
C2 C1 H1B 118.1(15) . . ?
Mo C1 H1B 110.2(15) . . ?
H1A C1 H1B 120(2) . . ?
C1 C2 C3 115.5(2) . . ?
C1 C2 Mo 77.31(13) . . ?
C3 C2 Mo 76.02(12) . . ?
C1 C2 H2 120.2(15) . . ?
C3 C2 H2 123.8(14) . . ?
Mo C2 H2 109.6(14) . . ?
C2 C3 Mo 68.04(12) . . ?
C2 C3 H3A 118.0(14) . . ?
Mo C3 H3A 111.7(14) . . ?
C2 C3 H3B 120.7(14) . . ?
Mo C3 H3B 114.8(14) . . ?
H3A C3 H3B 115(2) . . ?
O5 C4 Mo 176.60(18) . . ?
O7 C6 Mo 175.88(19) . . ?
N31 C11 C12 134.53(18) . . ?
N31 C11 C21 117.64(17) . . ?
C12 C11 C21 107.73(17) . . ?
C13 C12 C22 119.3(2) . . ?
C13 C12 C11 135.3(2) . . ?
C22 C12 C11 105.39(17) . . ?
C12 C13 C14 118.2(2) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C15 C14 C13 122.4(2) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C22 C16 C17 116.3(2) . . ?
C22 C16 C15 115.9(2) . . ?
C17 C16 C15 127.8(2) . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 122.7(2) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C22 118.98(19) . . ?
C19 C20 C21 135.48(19) . . ?
C22 C20 C21 105.43(17) . . ?
N41 C21 C20 135.03(18) . . ?
N41 C21 C11 117.18(17) . . ?
C20 C21 C11 107.43(16) . . ?
C16 C22 C12 123.1(2) . . ?
C16 C22 C20 122.9(2) . . ?
C12 C22 C20 113.95(18) . . ?
C37 C32 C33 120.25(18) . . ?
C37 C32 N31 120.62(17) . . ?
C33 C32 N31 119.01(17) . . ?
C34 C33 C32 119.58(19) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.54(18) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
O38 C35 C36 124.74(18) . . ?
O38 C35 C34 115.47(17) . . ?
C36 C35 C34 119.78(18) . . ?
C35 C36 C37 119.59(18) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C32 C37 C36 120.25(18) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
O38 C39 H39A 109.5 . . ?
O38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C42 C47 119.91(18) . . ?
C43 C42 N41 121.16(18) . . ?
C47 C42 N41 118.91(17) . . ?
C42 C43 C44 120.1(2) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
O48 C45 C44 125.2(2) . . ?
O48 C45 C46 115.46(19) . . ?
C44 C45 C46 119.34(19) . . ?
C47 C46 C45 120.7(2) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C42 119.67(19) . . ?
C46 C47 H47 120.2 . . ?
C42 C47 H47 120.2 . . ?
O48 C49 H49A 109.5 . . ?
O48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N51 C52 C53 178.9(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O74 S71 O73 117.4(5) . . ?
O74 S71 O72 113.9(4) . . ?
O73 S71 O72 117.8(5) . . ?
O74 S71 C75 106.1(4) . . ?
O73 S71 C75 95.3(5) . . ?
O72 S71 C75 102.1(4) . . ?
O84 S81 O82 110.7(5) . . ?
O84 S81 O83 111.6(5) . . ?
O82 S81 O83 115.4(5) . . ?
O84 S81 C85 100.4(6) . . ?
O82 S81 C85 108.6(5) . . ?
O83 S81 C85 109.0(5) . . ?
F86 C85 F88 109.5(12) . . ?
F86 C85 F87 105.2(10) . . ?
F88 C85 F87 104.0(10) . . ?
F86 C85 S81 113.8(8) . . ?
F88 C85 S81 111.6(8) . . ?
F87 C85 S81 112.1(13) . . ?
F77 C75 F78 104.9(6) . . ?
F77 C75 F76 106.0(7) . . ?
F78 C75 F76 106.0(7) . . ?
F77 C75 S71 112.7(7) . . ?
F78 C75 S71 115.3(6) . . ?
F76 C75 S71 111.2(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
Mo C1 C2 C3 67.55(16) . . . . ?
C1 C2 C3 Mo -68.31(17) . . . . ?
C32 N31 C11 C12 2.5(3) . . . . ?
Mo N31 C11 C12 175.61(18) . . . . ?
C32 N31 C11 C21 -173.15(16) . . . . ?
Mo N31 C11 C21 -0.1(2) . . . . ?
N31 C11 C12 C13 5.3(4) . . . . ?
C21 C11 C12 C13 -178.8(2) . . . . ?
N31 C11 C12 C22 -173.4(2) . . . . ?
C21 C11 C12 C22 2.6(2) . . . . ?
C22 C12 C13 C14 0.5(3) . . . . ?
C11 C12 C13 C14 -177.9(2) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C14 C15 C16 C22 -0.9(3) . . . . ?
C14 C15 C16 C17 178.2(2) . . . . ?
C22 C16 C17 C18 -1.6(3) . . . . ?
C15 C16 C17 C18 179.3(2) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 C19 C20 C22 -0.6(3) . . . . ?
C18 C19 C20 C21 174.8(2) . . . . ?
C42 N41 C21 C20 8.6(3) . . . . ?
Mo N41 C21 C20 -172.93(18) . . . . ?
C42 N41 C21 C11 -179.34(16) . . . . ?
Mo N41 C21 C11 -0.8(2) . . . . ?
C19 C20 C21 N41 -2.7(4) . . . . ?
C22 C20 C21 N41 173.2(2) . . . . ?
C19 C20 C21 C11 -175.3(2) . . . . ?
C22 C20 C21 C11 0.6(2) . . . . ?
N31 C11 C21 N41 0.6(3) . . . . ?
C12 C11 C21 N41 -176.17(17) . . . . ?
N31 C11 C21 C20 174.75(17) . . . . ?
C12 C11 C21 C20 -2.0(2) . . . . ?
C17 C16 C22 C12 -176.63(19) . . . . ?
C15 C16 C22 C12 2.6(3) . . . . ?
C17 C16 C22 C20 2.1(3) . . . . ?
C15 C16 C22 C20 -178.72(19) . . . . ?
C13 C12 C22 C16 -2.4(3) . . . . ?
C11 C12 C22 C16 176.45(18) . . . . ?
C13 C12 C22 C20 178.75(18) . . . . ?
C11 C12 C22 C20 -2.4(2) . . . . ?
C19 C20 C22 C16 -1.0(3) . . . . ?
C21 C20 C22 C16 -177.69(18) . . . . ?
C19 C20 C22 C12 177.84(18) . . . . ?
C21 C20 C22 C12 1.1(2) . . . . ?
C11 N31 C32 C37 -111.7(2) . . . . ?
Mo N31 C32 C37 76.1(2) . . . . ?
C11 N31 C32 C33 72.1(2) . . . . ?
Mo N31 C32 C33 -100.07(19) . . . . ?
C37 C32 C33 C34 0.1(3) . . . . ?
N31 C32 C33 C34 176.29(18) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C39 O38 C35 C36 -5.2(3) . . . . ?
C39 O38 C35 C34 173.9(2) . . . . ?
C33 C34 C35 O38 -178.47(18) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
O38 C35 C36 C37 178.00(18) . . . . ?
C34 C35 C36 C37 -1.1(3) . . . . ?
C33 C32 C37 C36 -0.5(3) . . . . ?
N31 C32 C37 C36 -176.63(18) . . . . ?
C35 C36 C37 C32 1.0(3) . . . . ?
C21 N41 C42 C43 61.9(3) . . . . ?
Mo N41 C42 C43 -116.52(19) . . . . ?
C21 N41 C42 C47 -116.3(2) . . . . ?
Mo N41 C42 C47 65.3(2) . . . . ?
C47 C42 C43 C44 3.5(3) . . . . ?
N41 C42 C43 C44 -174.67(19) . . . . ?
C42 C43 C44 C45 0.3(3) . . . . ?
C49 O48 C45 C44 -11.3(3) . . . . ?
C49 O48 C45 C46 168.8(2) . . . . ?
C43 C44 C45 O48 176.4(2) . . . . ?
C43 C44 C45 C46 -3.7(3) . . . . ?
O48 C45 C46 C47 -176.9(2) . . . . ?
C44 C45 C46 C47 3.2(3) . . . . ?
C45 C46 C47 C42 0.7(3) . . . . ?
C43 C42 C47 C46 -4.0(3) . . . . ?
N41 C42 C47 C46 174.22(18) . . . . ?
O84 S81 C85 F86 -56.7(11) . . . . ?
O82 S81 C85 F86 -172.8(10) . . . . ?
O83 S81 C85 F86 60.6(11) . . . . ?
O84 S81 C85 F88 67.8(10) . . . . ?
O82 S81 C85 F88 -48.3(11) . . . . ?
O83 S81 C85 F88 -174.9(8) . . . . ?
O84 S81 C85 F87 -175.9(8) . . . . ?
O82 S81 C85 F87 67.9(9) . . . . ?
O83 S81 C85 F87 -58.6(9) . . . . ?
O74 S71 C75 F77 -68.7(6) . . . . ?
O73 S71 C75 F77 170.7(6) . . . . ?
O72 S71 C75 F77 50.8(6) . . . . ?
O74 S71 C75 F78 51.7(6) . . . . ?
O73 S71 C75 F78 -68.8(6) . . . . ?
O72 S71 C75 F78 171.3(5) . . . . ?
O74 S71 C75 F76 172.4(5) . . . . ?
O73 S71 C75 F76 51.9(6) . . . . ?
O72 S71 C75 F76 -68.0(6) . . . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1880953'
loop_
_audit_author_name
_audit_author_address
'Vitor Felix'
;University of Aveiro
Portugal
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H25 Br Mo N2 O2'
_chemical_formula_weight         633.38

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'
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                   10.2544(17)
_cell_length_b                   11.748(2)
_cell_length_c                   12.826(2)
_cell_angle_alpha                78.519(9)
_cell_angle_beta                 68.136(8)
_cell_angle_gamma                68.329(8)
_cell_volume                     1329.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    463
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.028
_shelx_estimated_absorpt_T_min   0.498
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12965
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.258
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4601
_reflns_number_gt                4193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0248P)²+0.7381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4601
_refine_ls_number_parameters     379
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_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
Mo Mo 0.12373(2) 0.69329(2) 0.27509(2) 0.02067(7) Uani 1 1 d . . . . .
Br1A Br -0.00528(3) 0.92887(3) 0.21977(2) 0.02381(11) Uani 0.9657(16) 1 d . . P
A 1
Br1B Br 0.3218(15) 0.5009(11) 0.3307(9) 0.039(3) Uani 0.0343(16) 1 d . . P A 2
O5A O 0.3034(3) 0.4507(2) 0.3758(2) 0.0495(6) Uani 0.9657(16) 1 d . . P A 1
O5B O -0.077(7) 0.976(6) 0.236(4) 0.031(13) Uani 0.0343(16) 1 d . U P A 2
O7 O -0.0345(2) 0.72281(19) 0.53296(14) 0.0473(5) Uani 1 1 d . . . . .
N31 N 0.27169(18) 0.69709(15) 0.09111(14) 0.0206(4) Uani 1 1 d . . . . .
N41 N 0.29706(18) 0.76706(15) 0.26687(14) 0.0205(4) Uani 1 1 d . . . . .
C1 C -0.1201(3) 0.6881(2) 0.3279(2) 0.0358(6) Uani 1 1 d . . . . .
H1A H -0.192(3) 0.766(3) 0.331(2) 0.043 Uiso 1 1 d . U . . .
H1B H -0.134(3) 0.627(2) 0.394(2) 0.043 Uiso 1 1 d . U . . .
C2 C -0.0284(3) 0.6395(2) 0.2237(2) 0.0327(5) Uani 1 1 d . . . . .
H2 H -0.035(3) 0.689(2) 0.154(2) 0.039 Uiso 1 1 d . U . . .
C3 C 0.0873(3) 0.5286(2) 0.2281(2) 0.0364(6) Uani 1 1 d . . . . .
H3A H 0.164(3) 0.494(2) 0.156(2) 0.044 Uiso 1 1 d . U . . .
H3B H 0.067(3) 0.468(2) 0.297(2) 0.044 Uiso 1 1 d . U . . .
C4A C 0.2382(4) 0.5397(3) 0.3347(2) 0.0328(7) Uani 0.9657(16) 1 d . . P A 1
C4B C 0.015(7) 0.867(7) 0.251(5) 0.014(13) Uani 0.0343(16) 1 d . U P A 2
C6 C 0.0217(2) 0.7135(2) 0.4372(2) 0.0309(5) Uani 1 1 d . . . . .
C11 C 0.3759(2) 0.74313(18) 0.07160(17) 0.0189(4) Uani 1 1 d . . . . .
C12 C 0.4943(2) 0.76662(18) -0.02999(17) 0.0200(4) Uani 1 1 d . . . . .
C13 C 0.5431(2) 0.74715(19) -0.14240(18) 0.0238(5) Uani 1 1 d . . . . .
H13 H 0.493950 0.712164 -0.170629 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6682(2) 0.7804(2) -0.21508(18) 0.0286(5) Uani 1 1 d . . . . .
H14 H 0.703204 0.766176 -0.292635 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7410(2) 0.8326(2) -0.17744(19) 0.0284(5) Uani 1 1 d . . . . .
H15 H 0.823781 0.854546 -0.229349 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6940(2) 0.85428(19) -0.06202(18) 0.0234(5) Uani 1 1 d . . . . .
C17 C 0.7568(2) 0.9069(2) -0.0102(2) 0.0284(5) Uani 1 1 d . . . . .
H17 H 0.840515 0.931864 -0.054649 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6980(2) 0.9222(2) 0.1038(2) 0.0291(5) Uani 1 1 d . . . . .
H18 H 0.740989 0.959544 0.135604 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5766(2) 0.88450(19) 0.17450(19) 0.0246(5) Uani 1 1 d . . . . .
H19 H 0.538839 0.895063 0.252984 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5134(2) 0.83156(18) 0.12707(17) 0.0200(4) Uani 1 1 d . . . . .
C21 C 0.3898(2) 0.78192(18) 0.16885(17) 0.0195(4) Uani 1 1 d . . . . .
C22 C 0.5716(2) 0.81874(18) 0.00905(17) 0.0203(4) Uani 1 1 d . . . . .
C32 C 0.2535(2) 0.66919(19) -0.00689(17) 0.0215(4) Uani 1 1 d . . . . .
C33 C 0.1748(2) 0.76218(19) -0.06682(19) 0.0257(5) Uani 1 1 d . . . . .
H33 H 0.128369 0.842895 -0.041833 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1643(2) 0.7364(2) -0.16384(19) 0.0282(5) Uani 1 1 d . . . . .
H34 H 0.110521 0.800524 -0.205025 0.034 Uiso 1 1 calc R U . . .
C35 C 0.2307(2) 0.6187(2) -0.20248(19) 0.0279(5) Uani 1 1 d . . . . .
C36 C 0.3070(3) 0.5267(2) -0.1393(2) 0.0331(5) Uani 1 1 d . . . . .
H36 H 0.352173 0.445542 -0.163204 0.040 Uiso 1 1 calc R U . . .
C37 C 0.3185(3) 0.5510(2) -0.0424(2) 0.0300(5) Uani 1 1 d . . . . .
H37 H 0.370745 0.486808 -0.000361 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2217(3) 0.5933(2) -0.3103(2) 0.0406(6) Uani 1 1 d . . . . .
H38A H 0.131797 0.652433 -0.323806 0.061 Uiso 1 1 calc R U . . .
H38B H 0.218083 0.509813 -0.303513 0.061 Uiso 1 1 calc R U . . .
H38C H 0.309300 0.601062 -0.373384 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3161(2) 0.7994(2) 0.36188(17) 0.0222(4) Uani 1 1 d . . . . .
C43 C 0.2249(2) 0.9085(2) 0.41103(18) 0.0264(5) Uani 1 1 d . . . . .
H43 H 0.142834 0.959496 0.387512 0.032 Uiso 1 1 calc R U . . .
C44 C 0.2548(3) 0.9429(2) 0.49547(19) 0.0316(5) Uani 1 1 d . . . . .
H44 H 0.193019 1.018398 0.528577 0.038 Uiso 1 1 calc R U . . .
C45 C 0.3728(2) 0.8692(2) 0.53220(18) 0.0294(5) Uani 1 1 d . . . . .
C46 C 0.4589(2) 0.7579(2) 0.48427(19) 0.0326(5) Uani 1 1 d . . . . .
H46 H 0.538577 0.705133 0.509683 0.039 Uiso 1 1 calc R U . . .
C47 C 0.4309(2) 0.7222(2) 0.40018(19) 0.0304(5) Uani 1 1 d . . . . .
H47 H 0.490040 0.645221 0.369092 0.037 Uiso 1 1 calc R U . . .
C48 C 0.4082(3) 0.9095(3) 0.6207(2) 0.0415(6) Uani 1 1 d . . . . .
H48A H 0.375257 0.999396 0.617286 0.062 Uiso 1 1 calc R U . . .
H48B H 0.515650 0.877039 0.606695 0.062 Uiso 1 1 calc R U . . .
H48C H 0.356733 0.878134 0.695503 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo C4A 1.942(4) . ?
Mo C4B 1.96(8) . ?
Mo C6 1.966(2) . ?
Mo N41 2.2098(17) . ?
Mo C2 2.220(2) . ?
Mo N31 2.2834(18) . ?
Mo C3 2.327(2) . ?
Mo C1 2.355(2) . ?
Mo Br1B 2.605(14) . ?
Mo Br1A 2.6697(6) . ?
O5A C4A 1.160(5) . ?
O5B C4B 1.31(10) . ?
O7 C6 1.155(3) . ?
N31 C11 1.292(3) . ?
N31 C32 1.451(3) . ?
N41 C21 1.289(3) . ?
N41 C42 1.443(3) . ?
C1 C2 1.402(4) . ?
C1 H1A 0.93(3) . ?
C1 H1B 1.00(3) . ?
C2 C3 1.410(4) . ?
C2 H2 0.97(3) . ?
C3 H3A 1.00(3) . ?
C3 H3B 1.03(3) . ?
C11 C12 1.475(3) . ?
C11 C21 1.480(3) . ?
C12 C13 1.375(3) . ?
C12 C22 1.425(3) . ?
C13 C14 1.415(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.420(3) . ?
C15 H15 0.9500 . ?
C16 C22 1.402(3) . ?
C16 C17 1.419(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C22 1.422(3) . ?
C20 C21 1.466(3) . ?
C32 C33 1.383(3) . ?
C32 C37 1.387(3) . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 C38 1.513(3) . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 C43 1.383(3) . ?
C42 C47 1.384(3) . ?
C43 C44 1.394(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(3) . ?
C45 C48 1.514(3) . ?
C46 C47 1.386(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C4A Mo C6 80.46(11) . . ?
C4B Mo C6 86.8(18) . . ?
C4A Mo N41 86.51(10) . . ?
C4B Mo N41 82.8(17) . . ?
C6 Mo N41 93.72(8) . . ?
C4A Mo C2 103.69(11) . . ?
C4B Mo C2 90.4(17) . . ?
C6 Mo C2 103.57(9) . . ?
N41 Mo C2 161.09(8) . . ?
C4A Mo N31 100.92(10) . . ?
C4B Mo N31 88.9(18) . . ?
C6 Mo N31 166.52(8) . . ?
N41 Mo N31 73.07(6) . . ?
C2 Mo N31 89.21(8) . . ?
C4A Mo C3 69.85(11) . . ?
C4B Mo C3 125.8(18) . . ?
C6 Mo C3 108.99(10) . . ?
N41 Mo C3 143.17(8) . . ?
C2 Mo C3 36.04(9) . . ?
N31 Mo C3 83.86(8) . . ?
C4A Mo C1 106.97(12) . . ?
C4B Mo C1 78.9(17) . . ?
C6 Mo C1 69.51(9) . . ?
N41 Mo C1 155.69(8) . . ?
C2 Mo C1 35.55(9) . . ?
N31 Mo C1 122.06(8) . . ?
C3 Mo C1 61.05(9) . . ?
C4B Mo Br1B 158.4(18) . . ?
C6 Mo Br1B 87.0(2) . . ?
N41 Mo Br1B 76.9(3) . . ?
C2 Mo Br1B 111.2(2) . . ?
N31 Mo Br1B 92.4(3) . . ?
C3 Mo Br1B 75.8(2) . . ?
C1 Mo Br1B 118.0(3) . . ?
C4A Mo Br1A 165.46(9) . . ?
C6 Mo Br1A 92.79(7) . . ?
N41 Mo Br1A 81.06(5) . . ?
C2 Mo Br1A 90.38(7) . . ?
N31 Mo Br1A 82.70(4) . . ?
C3 Mo Br1A 124.67(7) . . ?
C1 Mo Br1A 82.30(7) . . ?
C11 N31 C32 116.27(17) . . ?
C11 N31 Mo 114.41(14) . . ?
C32 N31 Mo 128.85(12) . . ?
C21 N41 C42 117.08(17) . . ?
C21 N41 Mo 117.24(14) . . ?
C42 N41 Mo 125.68(12) . . ?
C2 C1 Mo 66.95(13) . . ?
C2 C1 H1A 120.2(16) . . ?
Mo C1 H1A 113.7(16) . . ?
C2 C1 H1B 115.9(15) . . ?
Mo C1 H1B 107.5(15) . . ?
H1A C1 H1B 119(2) . . ?
C1 C2 C3 115.5(2) . . ?
C1 C2 Mo 77.50(14) . . ?
C3 C2 Mo 76.12(14) . . ?
C1 C2 H2 119.8(15) . . ?
C3 C2 H2 123.7(15) . . ?
Mo C2 H2 105.5(15) . . ?
C2 C3 Mo 67.84(13) . . ?
C2 C3 H3A 119.4(15) . . ?
Mo C3 H3A 112.5(15) . . ?
C2 C3 H3B 117.4(15) . . ?
Mo C3 H3B 110.4(15) . . ?
H3A C3 H3B 118(2) . . ?
O5A C4A Mo 176.3(3) . . ?
O5B C4B Mo 170(5) . . ?
O7 C6 Mo 178.0(2) . . ?
N31 C11 C12 134.62(19) . . ?
N31 C11 C21 117.73(18) . . ?
C12 C11 C21 107.64(16) . . ?
C13 C12 C22 119.01(19) . . ?
C13 C12 C11 135.92(19) . . ?
C22 C12 C11 105.04(17) . . ?
C12 C13 C14 118.49(19) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 122.3(2) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C22 C16 C17 116.31(19) . . ?
C22 C16 C15 115.97(19) . . ?
C17 C16 C15 127.71(19) . . ?
C18 C17 C16 120.85(19) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 122.3(2) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C22 119.24(18) . . ?
C19 C20 C21 135.60(19) . . ?
C22 C20 C21 105.15(17) . . ?
N41 C21 C20 134.32(19) . . ?
N41 C21 C11 117.44(18) . . ?
C20 C21 C11 108.24(17) . . ?
C16 C22 C20 122.81(18) . . ?
C16 C22 C12 123.28(19) . . ?
C20 C22 C12 113.91(18) . . ?
C33 C32 C37 120.1(2) . . ?
C33 C32 N31 119.53(18) . . ?
C37 C32 N31 120.34(19) . . ?
C32 C33 C34 119.3(2) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 121.7(2) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 117.6(2) . . ?
C36 C35 C38 121.5(2) . . ?
C34 C35 C38 120.9(2) . . ?
C37 C36 C35 121.4(2) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C32 119.9(2) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C42 C47 120.3(2) . . ?
C43 C42 N41 120.55(18) . . ?
C47 C42 N41 119.05(19) . . ?
C42 C43 C44 119.2(2) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 121.4(2) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 118.0(2) . . ?
C44 C45 C48 121.1(2) . . ?
C46 C45 C48 120.9(2) . . ?
C47 C46 C45 121.4(2) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C42 C47 C46 119.5(2) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

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
Mo C1 C2 C3 67.81(18) . . . . ?
C1 C2 C3 Mo -68.62(18) . . . . ?
C32 N31 C11 C12 -6.1(3) . . . . ?
Mo N31 C11 C12 -178.93(18) . . . . ?
C32 N31 C11 C21 175.23(16) . . . . ?
Mo N31 C11 C21 2.4(2) . . . . ?
N31 C11 C12 C13 -1.7(4) . . . . ?
C21 C11 C12 C13 177.1(2) . . . . ?
N31 C11 C12 C22 -179.5(2) . . . . ?
C21 C11 C12 C22 -0.7(2) . . . . ?
C22 C12 C13 C14 -0.3(3) . . . . ?
C11 C12 C13 C14 -177.9(2) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C22 0.3(3) . . . . ?
C14 C15 C16 C17 180.0(2) . . . . ?
C22 C16 C17 C18 -0.5(3) . . . . ?
C15 C16 C17 C18 179.9(2) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C18 C19 C20 C22 -0.8(3) . . . . ?
C18 C19 C20 C21 -179.7(2) . . . . ?
C42 N41 C21 C20 -3.4(3) . . . . ?
Mo N41 C21 C20 176.97(18) . . . . ?
C42 N41 C21 C11 177.00(17) . . . . ?
Mo N41 C21 C11 -2.6(2) . . . . ?
C19 C20 C21 N41 -2.1(4) . . . . ?
C22 C20 C21 N41 178.9(2) . . . . ?
C19 C20 C21 C11 177.5(2) . . . . ?
C22 C20 C21 C11 -1.4(2) . . . . ?
N31 C11 C21 N41 0.1(3) . . . . ?
C12 C11 C21 N41 -178.94(17) . . . . ?
N31 C11 C21 C20 -179.62(17) . . . . ?
C12 C11 C21 C20 1.3(2) . . . . ?
C17 C16 C22 C20 -1.2(3) . . . . ?
C15 C16 C22 C20 178.48(19) . . . . ?
C17 C16 C22 C12 178.84(19) . . . . ?
C15 C16 C22 C12 -1.5(3) . . . . ?
C19 C20 C22 C16 1.9(3) . . . . ?
C21 C20 C22 C16 -178.94(18) . . . . ?
C19 C20 C22 C12 -178.13(18) . . . . ?
C21 C20 C22 C12 1.0(2) . . . . ?
C13 C12 C22 C16 1.5(3) . . . . ?
C11 C12 C22 C16 179.76(18) . . . . ?
C13 C12 C22 C20 -178.46(18) . . . . ?
C11 C12 C22 C20 -0.2(2) . . . . ?
C11 N31 C32 C33 -81.2(2) . . . . ?
Mo N31 C32 C33 90.4(2) . . . . ?
C11 N31 C32 C37 96.8(2) . . . . ?
Mo N31 C32 C37 -91.6(2) . . . . ?
C37 C32 C33 C34 -1.3(3) . . . . ?
N31 C32 C33 C34 176.64(19) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C33 C34 C35 C38 -178.2(2) . . . . ?
C34 C35 C36 C37 -0.8(3) . . . . ?
C38 C35 C36 C37 178.2(2) . . . . ?
C35 C36 C37 C32 -0.2(4) . . . . ?
C33 C32 C37 C36 1.3(3) . . . . ?
N31 C32 C37 C36 -176.6(2) . . . . ?
C21 N41 C42 C43 102.4(2) . . . . ?
Mo N41 C42 C43 -78.0(2) . . . . ?
C21 N41 C42 C47 -74.9(3) . . . . ?
Mo N41 C42 C47 104.7(2) . . . . ?
C47 C42 C43 C44 3.4(3) . . . . ?
N41 C42 C43 C44 -173.86(19) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C43 C44 C45 C46 -1.6(3) . . . . ?
C43 C44 C45 C48 177.6(2) . . . . ?
C44 C45 C46 C47 1.7(3) . . . . ?
C48 C45 C46 C47 -177.6(2) . . . . ?
C43 C42 C47 C46 -3.4(3) . . . . ?
N41 C42 C47 C46 173.91(19) . . . . ?
C45 C46 C47 C42 0.8(3) . . . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052

