# 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 2018

####################################################################### 
# 
# 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_AF073_a
_database_code_depnum_ccdc_archive 'CCDC 1819480'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;

_audit_creation_date             2016-09-20
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C15 H15 N3 O3 S'
_chemical_formula_sum            'C15 H15 N3 O3 S'
_chemical_formula_weight         317.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.900(4)
_cell_length_b                   10.922(5)
_cell_length_c                   11.836(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.186(18)
_cell_angle_gamma                90
_cell_volume                     1405.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2466
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.51
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties
in unit cell parameters was based on 32 Monte-Carlo simulations.
;


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             664
_exptl_crystal_preparation       
'Crystal fragment soaked in perfluoro polyether oil.'
_exptl_crystal_recrystallization_method 
'recrystallised from acetonitrile and dimethylsulfoxide by evaporation'
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    0.248
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            12415
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.453
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2772
_reflns_number_gt                2234
_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       'APEX3 ver. 2016.1-0 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.8382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2772
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
S1 S 0.62729(5) 0.89113(4) 0.64538(4) 0.01693(15) Uani 1 1 d . . . . .
C1 C 0.48379(18) 0.50955(18) 0.25380(16) 0.0174(4) Uani 1 1 d . . . . .
N1 N 0.39933(16) 0.44564(15) 0.31212(14) 0.0188(4) Uani 1 1 d . . . . .
H1 H 0.3828 0.3671 0.3042 0.023 Uiso 1 1 calc R U . . .
O1 O 0.63613(13) 0.79172(12) 0.73015(11) 0.0204(3) Uani 1 1 d . . . . .
O2 O 0.54753(14) 0.98887(13) 0.68039(12) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.55813(19) 0.4729(2) 0.16976(18) 0.0232(5) Uani 1 1 d . . . . .
H2 H 0.5583 0.3908 0.1434 0.028 Uiso 1 1 calc R U . . .
N2 N 0.39517(15) 0.63433(15) 0.37380(14) 0.0164(4) Uani 1 1 d . . . . .
O3 O 0.74633(14) 0.93212(15) 0.61484(13) 0.0274(4) Uani 1 1 d . . . . .
C3 C 0.6317(2) 0.5613(2) 0.12636(18) 0.0249(5) Uani 1 1 d . . . . .
H3 H 0.6837 0.5401 0.0684 0.030 Uiso 1 1 calc R U . . .
N3 N 0.25069(17) 0.53749(16) 0.55731(15) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.25364(18) 0.47988(18) 0.45730(16) 0.0179(4) Uani 1 1 d . . . . .
C7 C 0.34694(18) 0.52123(18) 0.38218(16) 0.0167(4) Uani 1 1 d . . . . .
C6 C 0.48189(19) 0.62996(18) 0.29278(17) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.55554(19) 0.71941(19) 0.24920(17) 0.0204(5) Uani 1 1 d . . . . .
H5 H 0.5542 0.8018 0.2748 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6309(2) 0.6825(2) 0.16659(18) 0.0244(5) Uani 1 1 d . . . . .
H4 H 0.6840 0.7408 0.1360 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1791(2) 0.38094(19) 0.42541(18) 0.0226(5) Uani 1 1 d . . . . .
H9 H 0.1828 0.3441 0.3531 0.027 Uiso 1 1 calc R U . . .
C10 C 0.0996(2) 0.3376(2) 0.50129(18) 0.0258(5) Uani 1 1 d . . . . .
H10 H 0.0485 0.2691 0.4825 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0950(2) 0.3943(2) 0.60419(18) 0.0241(5) Uani 1 1 d . . . . .
H11 H 0.0408 0.3660 0.6578 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1711(2) 0.4936(2) 0.62817(18) 0.0242(5) Uani 1 1 d . . . . .
H12 H 0.1667 0.5332 0.6993 0.029 Uiso 1 1 calc R U . . .
C13 C 0.35112(18) 0.74833(17) 0.42449(16) 0.0156(4) Uani 1 1 d . . . . .
H13A H 0.2634 0.7380 0.4391 0.019 Uiso 1 1 calc R U . . .
H13B H 0.3563 0.8157 0.3691 0.019 Uiso 1 1 calc R U . . .
C14 C 0.42284(18) 0.78520(18) 0.53496(16) 0.0168(4) Uani 1 1 d . . . . .
H14A H 0.3786 0.8528 0.5701 0.020 Uiso 1 1 calc R U . . .
H14B H 0.4249 0.7148 0.5877 0.020 Uiso 1 1 calc R U . . .
C15 C 0.55382(18) 0.82582(18) 0.52032(16) 0.0175(4) Uani 1 1 d . . . . .
H15A H 0.5531 0.8868 0.4584 0.021 Uiso 1 1 calc R U . . .
H15B H 0.6022 0.7544 0.4977 0.021 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
S1 O3 1.4433(16) . ?
S1 O2 1.4559(15) . ?
S1 O1 1.4767(15) . ?
S1 C15 1.780(2) . ?
C1 N1 1.380(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.394(3) . ?
N1 C7 1.328(3) . ?
N1 H1 0.8800 . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
N2 C7 1.349(3) . ?
N2 C6 1.396(3) . ?
N2 C13 1.477(2) . ?
C3 C4 1.407(3) . ?
C3 H3 0.9500 . ?
N3 C12 1.338(3) . ?
N3 C8 1.343(3) . ?
C8 C9 1.388(3) . ?
C8 C7 1.470(3) . ?
C6 C5 1.388(3) . ?
C5 C4 1.382(3) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.528(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.517(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O2 114.22(9) . . ?
O3 S1 O1 112.52(9) . . ?
O2 S1 O1 110.88(9) . . ?
O3 S1 C15 105.91(10) . . ?
O2 S1 C15 106.78(9) . . ?
O1 S1 C15 105.87(9) . . ?
N1 C1 C2 131.20(19) . . ?
N1 C1 C6 106.56(17) . . ?
C2 C1 C6 122.21(19) . . ?
C7 N1 C1 109.32(17) . . ?
C7 N1 H1 125.3 . . ?
C1 N1 H1 125.3 . . ?
C3 C2 C1 116.8(2) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
C7 N2 C6 107.84(16) . . ?
C7 N2 C13 127.00(17) . . ?
C6 N2 C13 124.36(16) . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C12 N3 C8 116.29(18) . . ?
N3 C8 C9 123.60(19) . . ?
N3 C8 C7 116.82(18) . . ?
C9 C8 C7 119.47(18) . . ?
N1 C7 N2 109.61(18) . . ?
N1 C7 C8 122.31(18) . . ?
N2 C7 C8 128.05(18) . . ?
C5 C6 C1 121.21(19) . . ?
C5 C6 N2 132.11(19) . . ?
C1 C6 N2 106.67(17) . . ?
C4 C5 C6 116.6(2) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
C5 C4 C3 122.2(2) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C10 C9 C8 118.3(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N3 C12 C11 124.0(2) . . ?
N3 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N2 C13 C14 114.11(16) . . ?
N2 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 113.98(17) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 S1 113.09(14) . . ?
C14 C15 H15A 109.0 . . ?
S1 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
S1 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?

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
C2 C1 N1 C7 -177.7(2) . . . . ?
C6 C1 N1 C7 0.6(2) . . . . ?
N1 C1 C2 C3 178.5(2) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C12 N3 C8 C9 0.6(3) . . . . ?
C12 N3 C8 C7 -175.59(17) . . . . ?
C1 N1 C7 N2 -0.9(2) . . . . ?
C1 N1 C7 C8 -179.24(17) . . . . ?
C6 N2 C7 N1 0.7(2) . . . . ?
C13 N2 C7 N1 170.79(17) . . . . ?
C6 N2 C7 C8 179.00(18) . . . . ?
C13 N2 C7 C8 -11.0(3) . . . . ?
N3 C8 C7 N1 147.95(19) . . . . ?
C9 C8 C7 N1 -28.5(3) . . . . ?
N3 C8 C7 N2 -30.1(3) . . . . ?
C9 C8 C7 N2 153.5(2) . . . . ?
N1 C1 C6 C5 -178.81(18) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
N1 C1 C6 N2 -0.2(2) . . . . ?
C2 C1 C6 N2 178.31(18) . . . . ?
C7 N2 C6 C5 178.1(2) . . . . ?
C13 N2 C6 C5 7.7(3) . . . . ?
C7 N2 C6 C1 -0.3(2) . . . . ?
C13 N2 C6 C1 -170.71(17) . . . . ?
C1 C6 C5 C4 -0.6(3) . . . . ?
N2 C6 C5 C4 -178.8(2) . . . . ?
C6 C5 C4 C3 1.4(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
N3 C8 C9 C10 -1.5(3) . . . . ?
C7 C8 C9 C10 174.65(19) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C8 N3 C12 C11 0.5(3) . . . . ?
C10 C11 C12 N3 -0.8(3) . . . . ?
C7 N2 C13 C14 98.7(2) . . . . ?
C6 N2 C13 C14 -92.8(2) . . . . ?
N2 C13 C14 C15 68.7(2) . . . . ?
C13 C14 C15 S1 170.56(13) . . . . ?
O3 S1 C15 C14 -176.09(14) . . . . ?
O2 S1 C15 C14 -53.98(16) . . . . ?
O1 S1 C15 C14 64.23(16) . . . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_af107_v3_sq
_database_code_depnum_ccdc_archive 'CCDC 1819481'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;

_audit_creation_date             2018-01-05
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C36 H29 Br Mn N3 O3 P, 0.5(C6 H14), Br'
_chemical_formula_sum            'C39 H36 Br2 Mn N3 O3 P'
_chemical_formula_weight         840.44

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
P P 0.1023 0.0942 '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                   11.095(4)
_cell_length_b                   13.234(4)
_cell_length_c                   14.057(7)
_cell_angle_alpha                87.477(15)
_cell_angle_beta                 88.554(19)
_cell_angle_gamma                87.35(2)
_cell_volume                     2059.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.07
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties
in unit cell parameters was based on 32 Monte-Carlo simulations.
;


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             850
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.349
_exptl_crystal_size_min          0.348
_exptl_absorpt_coefficient_mu    2.336
_shelx_estimated_absorpt_T_min   0.346
_shelx_estimated_absorpt_T_max   0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3627
_exptl_absorpt_correction_T_max  0.4719
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.1560
-1.00 0.00 0.00 0.1740
2.00 0.00 1.00 0.2220
-2.00 -1.00 3.00 0.2660
-3.00 1.00 0.00 0.1720
3.00 -1.00 1.00 0.2040
3.00 0.00 -1.00 0.1750
1.00 0.00 -3.00 0.2630
-1.00 0.00 3.00 0.2540
0.00 0.00 1.00 0.2840
0.00 0.00 -1.00 0.2540
-3.00 2.00 3.00 0.1920
-3.00 2.00 0.00 0.1630
3.00 -2.00 0.00 0.1810
3.00 -2.00 1.00 0.2120
-3.00 2.00 -3.00 0.2490
-3.00 2.00 2.00 0.1640
3.00 -2.00 -1.00 0.1890
2.00 -2.00 -1.00 0.1990
-2.00 2.00 1.00 0.1500
-1.00 1.00 0.00 0.1510
-2.00 3.00 1.00 0.1380
2.00 -3.00 -1.00 0.1880
-2.00 3.00 0.00 0.1410
0.00 1.00 3.00 0.2800
-1.00 2.00 0.00 0.1330
-1.00 3.00 0.00 0.1260
1.00 -3.00 0.00 0.1670
-1.00 0.00 -3.00 0.2650
1.00 0.00 3.00 0.3040
0.00 -1.00 0.00 0.1710
0.00 1.00 0.00 0.1260
-1.00 3.00 -3.00 0.2260
-1.00 -2.00 -2.00 0.2900
-1.00 -3.00 0.00 0.1930
1.00 3.00 0.00 0.1480
-1.00 -2.00 0.00 0.2020
-2.00 -3.00 2.00 0.2340
-1.00 -1.00 0.00 0.2080
1.00 1.00 0.00 0.1740
0.00 1.00 -2.00 0.2390
-3.00 -1.00 -3.00 0.2780
0.00 -3.00 -1.00 0.2060
0.00 3.00 1.00 0.1600
-1.00 3.00 1.00 0.1430
1.00 -3.00 -1.00 0.1980

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            34872
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.071
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8121
_reflns_number_gt                6958
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The displacement parameters of the disordered manganese atoms and of the C1A 
and C1B, C2A and C2B, O2A and O2B atoms of the disordered, terminally bound 
carbonyl groups were constrained to the same values, respectively, due to 
atom overlap and artefacts resulting from disorder between strongly 
scattering bromine atoms and weakly scattering carbonyl groups. 
The C-O, Mn-C, and Mn-Br distances of the disordered carbonyl groups and 
bromine atoms terminally bound to manganese were restrained during refinement
to the same values with SADI restraint, respectively. 
The Uii displacement parameters of the oxygen and carbon atoms of the 
disordered carbonyl groups were restrained with ISOR keyword to approximate
isotropic behavior.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+3.1223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8121
_refine_ls_number_parameters     474
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.053
_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
Mn1A Mn 0.8371(2) 0.11780(15) 0.16169(10) 0.0149(2) Uani 0.6953(15) 1 d D . P A
1
C1A C 0.8751(6) 0.1959(4) 0.0552(4) 0.0354(16) Uani 0.6953(15) 1 d D U P A 1
Br1A Br 0.78950(5) -0.00056(4) 0.30172(4) 0.02426(17) Uani 0.6953(15) 1 d D . P
A 1
O1A O 0.8993(3) 0.2426(3) -0.0093(3) 0.0333(8) Uani 0.6953(15) 1 d D U P A 1
C2A C 0.7606(5) 0.0225(3) 0.0969(3) 0.0183(9) Uani 0.6953(15) 1 d D U P A 1
O2A O 0.7224(5) -0.0277(3) 0.0475(3) 0.0252(8) Uani 0.6953(15) 1 d D U P A 1
Mn1B Mn 0.8471(5) 0.1110(4) 0.1815(3) 0.0149(2) Uani 0.3047(15) 1 d D . P A 2
Br1B Br 0.90407(13) 0.23328(12) 0.04696(10) 0.0403(5) Uani 0.3047(15) 1 d D . P
A 2
C1B C 0.8109(16) 0.0123(10) 0.2723(10) 0.0354(16) Uani 0.3047(15) 1 d D U P A 2
O1B O 0.7858(12) -0.0454(8) 0.3273(8) 0.075(4) Uani 0.3047(15) 1 d D U P A 2
C2B C 0.7785(11) 0.0432(8) 0.0873(7) 0.0183(9) Uani 0.3047(15) 1 d D U P A 2
O2B O 0.7328(13) -0.0245(8) 0.0694(9) 0.0252(8) Uani 0.3047(15) 1 d D U P A 2
O3 O 1.0648(2) -0.0020(2) 0.1300(2) 0.0477(7) Uani 1 1 d . . . . .
N1 N 0.6915(2) 0.20499(17) 0.20126(17) 0.0169(5) Uani 1 1 d . . . . .
P1 P 0.59877(6) 0.71010(5) 0.34835(5) 0.01506(16) Uani 1 1 d . . . . .
N3 N 0.9081(2) 0.21395(18) 0.26109(18) 0.0198(5) Uani 1 1 d . . . . .
C3 C 0.9804(4) 0.0431(3) 0.1460(2) 0.0335(8) Uani 1 1 d . . . . .
N2 N 0.6008(2) 0.31978(17) 0.29322(16) 0.0153(5) Uani 1 1 d . . . . .
Br2 Br 0.75062(2) 0.48837(2) 0.58621(2) 0.02026(9) Uani 1 1 d . . . . .
C5 C 0.5064(3) 0.1702(2) 0.1067(2) 0.0248(7) Uani 1 1 d . . . . .
H5 H 0.5441 0.1219 0.0662 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5714(3) 0.2156(2) 0.1766(2) 0.0177(6) Uani 1 1 d . . . . .
C6 C 0.3864(3) 0.1984(3) 0.0993(2) 0.0309(8) Uani 1 1 d . . . . .
H6 H 0.3403 0.1680 0.0532 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3294(3) 0.2707(2) 0.1576(2) 0.0281(7) Uani 1 1 d . . . . .
H7 H 0.2461 0.2881 0.1497 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3918(3) 0.3168(2) 0.2260(2) 0.0213(6) Uani 1 1 d . . . . .
H8 H 0.3539 0.3657 0.2657 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5750(3) 0.3981(2) 0.3622(2) 0.0169(6) Uani 1 1 d . . . . .
H16A H 0.6264 0.3848 0.4183 0.020 Uiso 1 1 calc R U . . .
H16B H 0.4896 0.3961 0.3840 0.020 Uiso 1 1 calc R U . . .
C9 C 0.5137(3) 0.2875(2) 0.2335(2) 0.0170(6) Uani 1 1 d . . . . .
C10 C 0.7058(2) 0.2688(2) 0.26969(19) 0.0148(6) Uani 1 1 d . . . . .
C11 C 0.8278(3) 0.2790(2) 0.3042(2) 0.0176(6) Uani 1 1 d . . . . .
C12 C 0.8636(3) 0.3477(2) 0.3683(2) 0.0226(6) Uani 1 1 d . . . . .
H12 H 0.8055 0.3909 0.3992 0.027 Uiso 1 1 calc R U . . .
C13 C 0.9851(3) 0.3525(2) 0.3868(2) 0.0269(7) Uani 1 1 d . . . . .
H13 H 1.0115 0.4000 0.4296 0.032 Uiso 1 1 calc R U . . .
C14 C 1.0671(3) 0.2880(2) 0.3426(2) 0.0281(7) Uani 1 1 d . . . . .
H14 H 1.1509 0.2906 0.3538 0.034 Uiso 1 1 calc R U . . .
C15 C 1.0252(3) 0.2192(2) 0.2815(2) 0.0261(7) Uani 1 1 d . . . . .
H15 H 1.0819 0.1735 0.2525 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5989(3) 0.5028(2) 0.3175(2) 0.0174(6) Uani 1 1 d . . . . .
H17A H 0.5512 0.5147 0.2592 0.021 Uiso 1 1 calc R U . . .
H17B H 0.6855 0.5065 0.2994 0.021 Uiso 1 1 calc R U . . .
C18 C 0.5640(2) 0.5840(2) 0.3885(2) 0.0157(6) Uani 1 1 d . . . . .
H18A H 0.6062 0.5671 0.4487 0.019 Uiso 1 1 calc R U . . .
H18B H 0.4762 0.5823 0.4025 0.019 Uiso 1 1 calc R U . . .
C19 C 0.4957(3) 0.7581(2) 0.2594(2) 0.0186(6) Uani 1 1 d . . . . .
C20 C 0.5025(3) 0.8591(2) 0.2268(2) 0.0246(7) Uani 1 1 d . . . . .
H20 H 0.5636 0.8996 0.2489 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4187(3) 0.8998(3) 0.1618(2) 0.0316(8) Uani 1 1 d . . . . .
H21 H 0.4222 0.9684 0.1395 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3308(3) 0.8401(3) 0.1298(2) 0.0313(8) Uani 1 1 d . . . . .
H22 H 0.2738 0.8681 0.0855 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3244(3) 0.7398(3) 0.1616(2) 0.0281(7) Uani 1 1 d . . . . .
H23 H 0.2639 0.6994 0.1385 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4060(3) 0.6985(2) 0.2270(2) 0.0230(6) Uani 1 1 d . . . . .
H24 H 0.4010 0.6301 0.2496 0.028 Uiso 1 1 calc R U . . .
C25 C 0.5768(3) 0.7892(2) 0.4486(2) 0.0180(6) Uani 1 1 d . . . . .
C26 C 0.4576(3) 0.8122(2) 0.4772(2) 0.0248(7) Uani 1 1 d . . . . .
H26 H 0.3930 0.7874 0.4432 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4338(3) 0.8709(2) 0.5547(2) 0.0299(7) Uani 1 1 d . . . . .
H27 H 0.3528 0.8875 0.5735 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5280(3) 0.9057(2) 0.6050(2) 0.0316(8) Uani 1 1 d . . . . .
H28 H 0.5114 0.9456 0.6587 0.038 Uiso 1 1 calc R U . . .
C33 C 0.8994(4) 0.7415(3) 0.1807(3) 0.0461(10) Uani 1 1 d . . . . .
H33 H 0.9206 0.7698 0.1197 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6462(3) 0.8825(3) 0.5774(2) 0.0322(8) Uani 1 1 d . . . . .
H29 H 0.7103 0.9062 0.6126 0.039 Uiso 1 1 calc R U . . .
C34 C 0.9867(3) 0.6930(3) 0.2372(3) 0.0495(11) Uani 1 1 d . . . . .
H34 H 1.0679 0.6885 0.2142 0.059 Uiso 1 1 calc R U . . .
C30 C 0.6718(3) 0.8247(2) 0.4986(2) 0.0255(7) Uani 1 1 d . . . . .
H30 H 0.7530 0.8096 0.4791 0.031 Uiso 1 1 calc R U . . .
C35 C 0.9582(3) 0.6510(3) 0.3265(3) 0.0387(9) Uani 1 1 d . . . . .
H35 H 1.0192 0.6176 0.3642 0.046 Uiso 1 1 calc R U . . .
C31 C 0.7512(3) 0.7069(2) 0.3040(2) 0.0203(6) Uani 1 1 d . . . . .
C36 C 0.8402(3) 0.6582(2) 0.3600(2) 0.0261(7) Uani 1 1 d . . . . .
H36 H 0.8196 0.6299 0.4213 0.031 Uiso 1 1 calc R U . . .
C32 C 0.7809(3) 0.7482(3) 0.2141(2) 0.0297(7) Uani 1 1 d . . . . .
H32 H 0.7201 0.7809 0.1757 0.036 Uiso 1 1 calc R U . . .
C37 C 1.1641(3) 0.8621(3) 0.3628(3) 0.0419(9) Uani 1 1 d . . . . .
H37A H 1.1829 0.7894 0.3580 0.063 Uiso 1 1 calc R U . . .
H37B H 1.2387 0.8968 0.3724 0.063 Uiso 1 1 calc R U . . .
H37C H 1.1267 0.8889 0.3040 0.063 Uiso 1 1 calc R U . . .
C38 C 1.0778(3) 0.8791(3) 0.4464(3) 0.0356(8) Uani 1 1 d . . . . .
H38A H 1.1138 0.8472 0.5047 0.043 Uiso 1 1 calc R U . . .
H38B H 1.0020 0.8454 0.4352 0.043 Uiso 1 1 calc R U . . .
C39 C 1.0484(3) 0.9902(2) 0.4627(2) 0.0299(7) Uani 1 1 d . . . . .
H39A H 1.1229 1.0218 0.4816 0.036 Uiso 1 1 calc R U . . .
H39B H 1.0227 1.0239 0.4018 0.036 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
Mn1A C1A 1.832(4) . ?
Mn1A C2A 1.838(3) . ?
Mn1A C3 1.847(5) . ?
Mn1A N1 2.023(3) . ?
Mn1A N3 2.121(3) . ?
Mn1A Br1A 2.5219(16) . ?
C1A O1A 1.110(4) . ?
C2A O2A 1.089(4) . ?
Mn1B C3 1.767(8) . ?
Mn1B C2B 1.831(4) . ?
Mn1B C1B 1.837(4) . ?
Mn1B N3 1.956(6) . ?
Mn1B N1 2.101(7) . ?
Mn1B Br1B 2.5217(17) . ?
C1B O1B 1.102(5) . ?
C2B O2B 1.093(4) . ?
O3 C3 1.110(4) . ?
N1 C10 1.325(4) . ?
N1 C4 1.384(4) . ?
P1 C31 1.787(3) . ?
P1 C19 1.792(3) . ?
P1 C18 1.794(3) . ?
P1 C25 1.798(3) . ?
N3 C15 1.343(4) . ?
N3 C11 1.360(4) . ?
N2 C10 1.360(4) . ?
N2 C9 1.390(4) . ?
N2 C16 1.464(4) . ?
C5 C6 1.371(5) . ?
C5 C4 1.405(4) . ?
C5 H5 0.9500 . ?
C4 C9 1.393(4) . ?
C6 C7 1.405(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(4) . ?
C8 H8 0.9500 . ?
C16 C17 1.527(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C10 C11 1.463(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.528(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.395(4) . ?
C19 C20 1.398(4) . ?
C20 C21 1.395(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.392(4) . ?
C25 C26 1.396(4) . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(5) . ?
C28 H28 0.9500 . ?
C33 C34 1.384(6) . ?
C33 C32 1.385(5) . ?
C33 H33 0.9500 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C30 H30 0.9500 . ?
C35 C36 1.381(5) . ?
C35 H35 0.9500 . ?
C31 C32 1.393(5) . ?
C31 C36 1.396(4) . ?
C36 H36 0.9500 . ?
C32 H32 0.9500 . ?
C37 C38 1.515(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.517(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C39 1.504(7) 2_776 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Mn1A C2A 95.1(3) . . ?
C1A Mn1A C3 89.5(3) . . ?
C2A Mn1A C3 88.9(2) . . ?
C1A Mn1A N1 95.5(2) . . ?
C2A Mn1A N1 99.2(2) . . ?
C3 Mn1A N1 170.01(15) . . ?
C1A Mn1A N3 96.2(2) . . ?
C2A Mn1A N3 168.37(18) . . ?
C3 Mn1A N3 94.08(15) . . ?
N1 Mn1A N3 76.85(12) . . ?
C1A Mn1A Br1A 175.9(2) . . ?
C2A Mn1A Br1A 81.98(16) . . ?
C3 Mn1A Br1A 87.62(12) . . ?
N1 Mn1A Br1A 87.71(10) . . ?
N3 Mn1A Br1A 86.92(9) . . ?
O1A C1A Mn1A 179.2(6) . . ?
O2A C2A Mn1A 170.0(4) . . ?
C3 Mn1B C2B 83.9(5) . . ?
C3 Mn1B C1B 91.8(6) . . ?
C2B Mn1B C1B 92.3(7) . . ?
C3 Mn1B N3 102.7(3) . . ?
C2B Mn1B N3 165.2(4) . . ?
C1B Mn1B N3 100.7(6) . . ?
C3 Mn1B N1 170.29(19) . . ?
C2B Mn1B N1 92.6(5) . . ?
C1B Mn1B N1 97.4(6) . . ?
N3 Mn1B N1 78.7(2) . . ?
C3 Mn1B Br1B 84.0(2) . . ?
C2B Mn1B Br1B 84.0(4) . . ?
C1B Mn1B Br1B 174.6(7) . . ?
N3 Mn1B Br1B 83.48(15) . . ?
N1 Mn1B Br1B 86.67(16) . . ?
O1B C1B Mn1B 177.8(18) . . ?
O2B C2B Mn1B 146.1(11) . . ?
C10 N1 C4 106.4(2) . . ?
C10 N1 Mn1A 117.32(19) . . ?
C4 N1 Mn1A 136.2(2) . . ?
C10 N1 Mn1B 111.2(2) . . ?
C4 N1 Mn1B 141.6(2) . . ?
C31 P1 C19 111.61(14) . . ?
C31 P1 C18 107.97(13) . . ?
C19 P1 C18 110.85(13) . . ?
C31 P1 C25 112.32(14) . . ?
C19 P1 C25 106.83(14) . . ?
C18 P1 C25 107.20(13) . . ?
C15 N3 C11 117.7(3) . . ?
C15 N3 Mn1B 123.3(3) . . ?
C11 N3 Mn1B 118.8(3) . . ?
C15 N3 Mn1A 125.7(2) . . ?
C11 N3 Mn1A 116.5(2) . . ?
O3 C3 Mn1B 175.1(3) . . ?
O3 C3 Mn1A 175.1(3) . . ?
C10 N2 C9 106.6(2) . . ?
C10 N2 C16 130.8(2) . . ?
C9 N2 C16 122.5(2) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
N1 C4 C9 108.6(2) . . ?
N1 C4 C5 131.6(3) . . ?
C9 C4 C5 119.8(3) . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 116.2(3) . . ?
C7 C8 H8 121.9 . . ?
C9 C8 H8 121.9 . . ?
N2 C16 C17 110.6(2) . . ?
N2 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N2 C9 C4 106.4(2) . . ?
N2 C9 C8 130.5(3) . . ?
C4 C9 C8 123.1(3) . . ?
N1 C10 N2 112.0(2) . . ?
N1 C10 C11 117.9(2) . . ?
N2 C10 C11 129.9(3) . . ?
N3 C11 C12 121.9(3) . . ?
N3 C11 C10 111.1(2) . . ?
C12 C11 C10 126.9(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 123.2(3) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C16 C17 C18 109.8(2) . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 P1 114.4(2) . . ?
C17 C18 H18A 108.7 . . ?
P1 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
P1 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C24 C19 C20 120.4(3) . . ?
C24 C19 P1 121.2(2) . . ?
C20 C19 P1 118.4(2) . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C30 C25 C26 120.2(3) . . ?
C30 C25 P1 123.1(2) . . ?
C26 C25 P1 116.7(2) . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C33 C34 C35 121.5(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C29 C30 C25 119.1(3) . . ?
C29 C30 H30 120.5 . . ?
C25 C30 H30 120.5 . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C32 C31 C36 120.2(3) . . ?
C32 C31 P1 121.3(2) . . ?
C36 C31 P1 118.4(2) . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 C38 C39 113.3(3) . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C39 C39 C38 114.6(3) 2_776 . ?
C39 C39 H39A 108.6 2_776 . ?
C38 C39 H39A 108.6 . . ?
C39 C39 H39B 108.6 2_776 . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A Mn1A C2A O2A 13(3) . . . . ?
C3 Mn1A C2A O2A -77(3) . . . . ?
N1 Mn1A C2A O2A 109(3) . . . . ?
N3 Mn1A C2A O2A 178(2) . . . . ?
Br1A Mn1A C2A O2A -164(3) . . . . ?
C3 Mn1B C2B O2B 90(2) . . . . ?
C1B Mn1B C2B O2B -1(2) . . . . ?
N3 Mn1B C2B O2B -152.5(19) . . . . ?
N1 Mn1B C2B O2B -99(2) . . . . ?
Br1B Mn1B C2B O2B 175(2) . . . . ?
C10 N1 C4 C9 -0.7(3) . . . . ?
Mn1A N1 C4 C9 177.4(2) . . . . ?
Mn1B N1 C4 C9 167.6(3) . . . . ?
C10 N1 C4 C5 177.5(3) . . . . ?
Mn1A N1 C4 C5 -4.4(5) . . . . ?
Mn1B N1 C4 C5 -14.2(5) . . . . ?
C6 C5 C4 N1 -179.2(3) . . . . ?
C6 C5 C4 C9 -1.1(4) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C10 N2 C16 C17 85.9(3) . . . . ?
C9 N2 C16 C17 -90.6(3) . . . . ?
C10 N2 C9 C4 1.0(3) . . . . ?
C16 N2 C9 C4 178.2(2) . . . . ?
C10 N2 C9 C8 -178.5(3) . . . . ?
C16 N2 C9 C8 -1.3(5) . . . . ?
N1 C4 C9 N2 -0.2(3) . . . . ?
C5 C4 C9 N2 -178.6(3) . . . . ?
N1 C4 C9 C8 179.3(3) . . . . ?
C5 C4 C9 C8 0.8(4) . . . . ?
C7 C8 C9 N2 179.1(3) . . . . ?
C7 C8 C9 C4 -0.3(4) . . . . ?
C4 N1 C10 N2 1.4(3) . . . . ?
Mn1A N1 C10 N2 -177.13(18) . . . . ?
Mn1B N1 C10 N2 -170.89(19) . . . . ?
C4 N1 C10 C11 -175.2(2) . . . . ?
Mn1A N1 C10 C11 6.3(3) . . . . ?
Mn1B N1 C10 C11 12.5(3) . . . . ?
C9 N2 C10 N1 -1.5(3) . . . . ?
C16 N2 C10 N1 -178.4(3) . . . . ?
C9 N2 C10 C11 174.6(3) . . . . ?
C16 N2 C10 C11 -2.3(5) . . . . ?
C15 N3 C11 C12 -1.1(4) . . . . ?
Mn1B N3 C11 C12 174.0(2) . . . . ?
Mn1A N3 C11 C12 -178.1(2) . . . . ?
C15 N3 C11 C10 176.0(3) . . . . ?
Mn1B N3 C11 C10 -8.9(3) . . . . ?
Mn1A N3 C11 C10 -1.0(3) . . . . ?
N1 C10 C11 N3 -3.3(4) . . . . ?
N2 C10 C11 N3 -179.2(3) . . . . ?
N1 C10 C11 C12 173.6(3) . . . . ?
N2 C10 C11 C12 -2.3(5) . . . . ?
N3 C11 C12 C13 2.1(4) . . . . ?
C10 C11 C12 C13 -174.5(3) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C11 N3 C15 C14 -0.9(5) . . . . ?
Mn1B N3 C15 C14 -175.8(3) . . . . ?
Mn1A N3 C15 C14 175.8(2) . . . . ?
C13 C14 C15 N3 1.8(5) . . . . ?
N2 C16 C17 C18 176.5(2) . . . . ?
C16 C17 C18 P1 175.32(18) . . . . ?
C31 P1 C18 C17 -48.5(2) . . . . ?
C19 P1 C18 C17 74.0(2) . . . . ?
C25 P1 C18 C17 -169.72(19) . . . . ?
C31 P1 C19 C24 118.0(3) . . . . ?
C18 P1 C19 C24 -2.4(3) . . . . ?
C25 P1 C19 C24 -118.8(3) . . . . ?
C31 P1 C19 C20 -65.7(3) . . . . ?
C18 P1 C19 C20 173.9(2) . . . . ?
C25 P1 C19 C20 57.5(3) . . . . ?
C24 C19 C20 C21 0.0(5) . . . . ?
P1 C19 C20 C21 -176.3(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C19 -1.0(5) . . . . ?
C20 C19 C24 C23 0.6(5) . . . . ?
P1 C19 C24 C23 176.9(2) . . . . ?
C31 P1 C25 C30 -13.6(3) . . . . ?
C19 P1 C25 C30 -136.3(3) . . . . ?
C18 P1 C25 C30 104.9(3) . . . . ?
C31 P1 C25 C26 168.2(2) . . . . ?
C19 P1 C25 C26 45.6(3) . . . . ?
C18 P1 C25 C26 -73.3(2) . . . . ?
C30 C25 C26 C27 0.5(4) . . . . ?
P1 C25 C26 C27 178.8(2) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C32 C33 C34 C35 0.0(7) . . . . ?
C28 C29 C30 C25 -0.9(5) . . . . ?
C26 C25 C30 C29 0.4(4) . . . . ?
P1 C25 C30 C29 -177.7(2) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
C19 P1 C31 C32 6.4(3) . . . . ?
C18 P1 C31 C32 128.5(3) . . . . ?
C25 P1 C31 C32 -113.6(3) . . . . ?
C19 P1 C31 C36 -171.0(2) . . . . ?
C18 P1 C31 C36 -48.9(3) . . . . ?
C25 P1 C31 C36 69.1(3) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
C32 C31 C36 C35 0.2(5) . . . . ?
P1 C31 C36 C35 177.6(3) . . . . ?
C34 C33 C32 C31 0.4(6) . . . . ?
C36 C31 C32 C33 -0.5(5) . . . . ?
P1 C31 C32 C33 -177.9(3) . . . . ?
C37 C38 C39 C39 172.9(4) . . . 2_776 ?

_refine_diff_density_max         1.121
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.085



_chemical_properties_physical    Light-sensitive
