# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_AJ3
_database_code_depnum_ccdc_archive 'CCDC 2071564'
loop_
_audit_author_name
_audit_author_address
'Atanu Jana'
;Dongguk University
South Korea
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C21 H20 P), Br4 Mn'
_chemical_formula_sum            'C42 H40 Br4 Mn P2'
_chemical_formula_weight         981.26

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'
P P 0.1023 0.0942 '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                   15.053(6)
_cell_length_b                   17.194(9)
_cell_length_c                   17.126(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.032(13)
_cell_angle_gamma                90
_cell_volume                     4164(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9664
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      23.83

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             1948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    4.260
_shelx_estimated_absorpt_T_min   0.477
_shelx_estimated_absorpt_T_max   0.564
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56031
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10300
_reflns_number_gt                5776
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0619P)²+11.6957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         10300
_refine_ls_number_parameters     442
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.058
_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
P1 P 0.52568(10) 0.33407(9) 0.55261(10) 0.0481(4) Uani 1 1 d . . . . .
C1 C 0.5886(4) 0.4012(3) 0.6322(4) 0.0460(13) Uani 1 1 d . . . . .
C2 C 0.6861(4) 0.3985(4) 0.6648(5) 0.074(2) Uani 1 1 d . . . . .
H2 H 0.7189 0.3589 0.6482 0.088 Uiso 1 1 calc R U . . .
C3 C 0.7356(5) 0.4538(5) 0.7219(5) 0.083(2) Uani 1 1 d . . . . .
H3 H 0.8020 0.4518 0.7439 0.100 Uiso 1 1 calc R U . . .
C4 C 0.6882(5) 0.5114(4) 0.7463(5) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.7222 0.5489 0.7849 0.085 Uiso 1 1 calc R U . . .
C5 C 0.5911(5) 0.5149(4) 0.7146(4) 0.0570(16) Uani 1 1 d . . . . .
H5 H 0.5591 0.5552 0.7311 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5398(4) 0.4589(3) 0.6583(4) 0.0461(13) Uani 1 1 d . . . . .
H6 H 0.4734 0.4600 0.6381 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4015(4) 0.3471(3) 0.5293(4) 0.0444(13) Uani 1 1 d . . . . .
C8 C 0.3523(5) 0.4046(4) 0.4749(5) 0.0679(19) Uani 1 1 d . . . . .
H8 H 0.3827 0.4342 0.4453 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2591(5) 0.4180(5) 0.4643(6) 0.087(3) Uani 1 1 d . . . . .
H9 H 0.2266 0.4581 0.4286 0.104 Uiso 1 1 calc R U . . .
C10 C 0.2135(5) 0.3754(5) 0.5036(6) 0.083(2) Uani 1 1 d . . . . .
H10 H 0.1494 0.3854 0.4949 0.100 Uiso 1 1 calc R U . . .
C11 C 0.2601(5) 0.3166(5) 0.5570(6) 0.087(3) Uani 1 1 d . . . . .
H11 H 0.2281 0.2863 0.5846 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3539(4) 0.3031(4) 0.5691(4) 0.0642(18) Uani 1 1 d . . . . .
H12 H 0.3859 0.2631 0.6052 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5553(4) 0.2376(4) 0.5868(5) 0.0583(17) Uani 1 1 d . . . . .
C14 C 0.5979(6) 0.2204(4) 0.6693(6) 0.078(2) Uani 1 1 d . . . . .
H14 H 0.6190 0.2609 0.7082 0.093 Uiso 1 1 calc R U . . .
C15 C 0.6103(6) 0.1440(5) 0.6962(7) 0.106(3) Uani 1 1 d . . . . .
H15 H 0.6382 0.1319 0.7529 0.127 Uiso 1 1 calc R U . . .
C16 C 0.5794(6) 0.0846(5) 0.6352(8) 0.094(3) Uani 1 1 d . . . . .
H16 H 0.5847 0.0321 0.6514 0.113 Uiso 1 1 calc R U . . .
C17 C 0.5421(6) 0.1037(5) 0.5536(7) 0.095(3) Uani 1 1 d . . . . .
H17 H 0.5255 0.0638 0.5137 0.114 Uiso 1 1 calc R U . . .
C18 C 0.5282(5) 0.1783(4) 0.5279(6) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.5006 0.1901 0.4711 0.092 Uiso 1 1 calc R U . . .
C19 C 0.5526(5) 0.3542(5) 0.4589(5) 0.072(2) Uani 1 1 d . . . . .
H19A H 0.5217 0.3146 0.4173 0.086 Uiso 1 1 calc R U . . .
H19B H 0.5247 0.4046 0.4367 0.086 Uiso 1 1 calc R U . . .
C20 C 0.6524(5) 0.3561(5) 0.4688(5) 0.077(2) Uani 1 1 d D . . . .
H20 H 0.6907 0.3941 0.5040 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6920(8) 0.3078(8) 0.4314(7) 0.148(5) Uani 1 1 d D . . . .
H21A H 0.6554 0.2693 0.3959 0.177 Uiso 1 1 calc R U . . .
H21B H 0.7570 0.3117 0.4402 0.177 Uiso 1 1 calc R U . . .
P2 P 0.96184(11) 0.16532(9) 0.41671(10) 0.0493(4) Uani 1 1 d . . . . .
C22 C 0.8975(4) 0.0985(3) 0.3383(4) 0.0503(14) Uani 1 1 d . . . . .
C23 C 0.9376(5) 0.0270(4) 0.3283(4) 0.0579(17) Uani 1 1 d . . . . .
H23 H 1.0003 0.0152 0.3609 0.069 Uiso 1 1 calc R U . . .
C24 C 0.8847(5) -0.0254(4) 0.2709(5) 0.070(2) Uani 1 1 d . . . . .
H24 H 0.9111 -0.0738 0.2658 0.084 Uiso 1 1 calc R U . . .
C25 C 0.7930(6) -0.0085(5) 0.2202(6) 0.082(2) Uani 1 1 d . . . . .
H25 H 0.7585 -0.0444 0.1798 0.098 Uiso 1 1 calc R U . . .
C26 C 0.7529(5) 0.0613(5) 0.2296(5) 0.083(2) Uani 1 1 d . . . . .
H26 H 0.6902 0.0726 0.1966 0.100 Uiso 1 1 calc R U . . .
C27 C 0.8051(5) 0.1147(4) 0.2876(5) 0.071(2) Uani 1 1 d . . . . .
H27 H 0.7778 0.1627 0.2929 0.085 Uiso 1 1 calc R U . . .
C28 C 1.0855(4) 0.1413(3) 0.4505(4) 0.0506(14) Uani 1 1 d . . . . .
C29 C 1.1381(5) 0.1624(5) 0.4013(5) 0.080(2) Uani 1 1 d . . . . .
H29 H 1.1104 0.1915 0.3524 0.096 Uiso 1 1 calc R U . . .
C30 C 1.2324(6) 0.1400(6) 0.4254(6) 0.096(3) Uani 1 1 d . . . . .
H30 H 1.2689 0.1534 0.3925 0.116 Uiso 1 1 calc R U . . .
C31 C 1.2724(5) 0.0981(5) 0.4976(6) 0.083(3) Uani 1 1 d . . . . .
H31 H 1.3362 0.0833 0.5141 0.099 Uiso 1 1 calc R U . . .
C32 C 1.2200(6) 0.0781(5) 0.5451(6) 0.087(3) Uani 1 1 d . . . . .
H32 H 1.2474 0.0488 0.5938 0.105 Uiso 1 1 calc R U . . .
C33 C 1.1275(5) 0.1004(4) 0.5225(5) 0.0675(19) Uani 1 1 d . . . . .
H33 H 1.0923 0.0876 0.5566 0.081 Uiso 1 1 calc R U . . .
C34 C 0.9453(4) 0.2628(3) 0.3745(5) 0.0538(16) Uani 1 1 d . . . . .
C35 C 0.9238(6) 0.2750(4) 0.2902(5) 0.081(2) Uani 1 1 d . . . . .
H35 H 0.9131 0.2326 0.2536 0.098 Uiso 1 1 calc R U . . .
C36 C 0.9183(7) 0.3502(5) 0.2603(6) 0.091(3) Uani 1 1 d . . . . .
H36 H 0.9046 0.3591 0.2032 0.109 Uiso 1 1 calc R U . . .
C37 C 0.9327(5) 0.4111(5) 0.3137(7) 0.087(3) Uani 1 1 d . . . . .
H37 H 0.9306 0.4621 0.2933 0.104 Uiso 1 1 calc R U . . .
C38 C 0.9503(5) 0.3994(4) 0.3975(7) 0.085(3) Uani 1 1 d . . . . .
H38 H 0.9569 0.4422 0.4331 0.102 Uiso 1 1 calc R U . . .
C39 C 0.9582(4) 0.3245(4) 0.4291(5) 0.0686(19) Uani 1 1 d . . . . .
H39 H 0.9719 0.3158 0.4863 0.082 Uiso 1 1 calc R U . . .
C40 C 0.9230(5) 0.1594(4) 0.5032(4) 0.0686(19) Uani 1 1 d D . . . .
H40A H 0.9720 0.1309 0.5466 0.082 Uiso 1 1 calc R U . . .
H40B H 0.9235 0.2127 0.5238 0.082 Uiso 1 1 calc R U . . .
C41 C 0.8412(5) 0.1286(4) 0.4997(4) 0.0674(19) Uani 1 1 d D . . . .
H41 H 0.8044 0.1042 0.4501 0.081 Uiso 1 1 calc R U . . .
C42 C 0.8050(6) 0.1303(7) 0.5677(6) 0.125(4) Uani 1 1 d . . . . .
H42A H 0.8402 0.1543 0.6182 0.150 Uiso 1 1 calc R U . . .
H42B H 0.7463 0.1074 0.5615 0.150 Uiso 1 1 calc R U . . .
Mn1 Mn 0.00561(6) 0.66924(5) 0.26320(6) 0.0505(2) Uani 1 1 d . . . . .
Br1 Br -0.10523(5) 0.75611(4) 0.30388(5) 0.0678(2) Uani 1 1 d . . . . .
Br2 Br 0.12112(5) 0.74646(4) 0.21746(5) 0.0702(2) Uani 1 1 d . . . . .
Br3 Br 0.08911(5) 0.58887(4) 0.38921(5) 0.0725(2) Uani 1 1 d . . . . .
Br4 Br -0.08390(5) 0.58055(4) 0.14652(5) 0.0733(2) 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
P1 C13 1.764(7) . ?
P1 C7 1.786(5) . ?
P1 C1 1.790(6) . ?
P1 C19 1.819(7) . ?
C1 C2 1.381(8) . ?
C1 C6 1.395(8) . ?
C2 C3 1.385(9) . ?
C2 H2 0.9400 . ?
C3 C4 1.368(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.375(9) . ?
C4 H4 0.9400 . ?
C5 C6 1.394(8) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C12 1.373(8) . ?
C7 C8 1.386(9) . ?
C8 C9 1.372(10) . ?
C8 H8 0.9400 . ?
C9 C10 1.332(11) . ?
C9 H9 0.9400 . ?
C10 C11 1.382(11) . ?
C10 H10 0.9400 . ?
C11 C12 1.376(9) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.370(10) . ?
C13 C18 1.394(9) . ?
C14 C15 1.382(11) . ?
C14 H14 0.9400 . ?
C15 C16 1.421(13) . ?
C15 H15 0.9400 . ?
C16 C17 1.356(13) . ?
C16 H16 0.9400 . ?
C17 C18 1.349(11) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.453(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.309(11) . ?
C20 H20 0.9400 . ?
C21 H21A 0.9400 . ?
C21 H21B 0.9400 . ?
P2 C40 1.773(7) . ?
P2 C22 1.780(6) . ?
P2 C28 1.797(6) . ?
P2 C34 1.809(6) . ?
C22 C27 1.392(9) . ?
C22 C23 1.405(8) . ?
C23 C24 1.369(10) . ?
C23 H23 0.9400 . ?
C24 C25 1.386(11) . ?
C24 H24 0.9400 . ?
C25 C26 1.377(11) . ?
C25 H25 0.9400 . ?
C26 C27 1.383(10) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 C33 1.371(9) . ?
C28 C29 1.388(9) . ?
C29 C30 1.391(10) . ?
C29 H29 0.9400 . ?
C30 C31 1.379(12) . ?
C30 H30 0.9400 . ?
C31 C32 1.357(12) . ?
C31 H31 0.9400 . ?
C32 C33 1.366(10) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 C39 1.382(9) . ?
C34 C35 1.383(10) . ?
C35 C36 1.382(10) . ?
C35 H35 0.9400 . ?
C36 C37 1.357(12) . ?
C36 H36 0.9400 . ?
C37 C38 1.383(13) . ?
C37 H37 0.9400 . ?
C38 C39 1.386(10) . ?
C38 H38 0.9400 . ?
C39 H39 0.9400 . ?
C40 C41 1.322(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 C42 1.445(10) . ?
C41 H41 0.9400 . ?
C42 H42A 0.9400 . ?
C42 H42B 0.9400 . ?
Mn1 Br3 2.5077(14) . ?
Mn1 Br4 2.5079(14) . ?
Mn1 Br1 2.5093(13) . ?
Mn1 Br2 2.5164(13) . ?

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
C13 P1 C7 108.5(3) . . ?
C13 P1 C1 110.2(3) . . ?
C7 P1 C1 109.2(3) . . ?
C13 P1 C19 111.4(4) . . ?
C7 P1 C19 108.1(3) . . ?
C1 P1 C19 109.3(3) . . ?
C2 C1 C6 119.9(6) . . ?
C2 C1 P1 119.8(5) . . ?
C6 C1 P1 120.2(4) . . ?
C1 C2 C3 120.2(6) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.3(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C12 C7 C8 118.5(6) . . ?
C12 C7 P1 120.3(5) . . ?
C8 C7 P1 121.1(5) . . ?
C9 C8 C7 119.7(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 121.4(7) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.1(7) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C7 C12 C11 121.0(7) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C18 120.4(7) . . ?
C14 C13 P1 121.5(5) . . ?
C18 C13 P1 118.0(6) . . ?
C13 C14 C15 120.7(9) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 117.7(9) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C17 C16 C15 119.9(8) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 122.0(9) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C13 119.0(9) . . ?
C17 C18 H18 120.5 . . ?
C13 C18 H18 120.5 . . ?
C20 C19 P1 115.8(6) . . ?
C20 C19 H19A 108.3 . . ?
P1 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
P1 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 C19 123.6(9) . . ?
C21 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C40 P2 C22 110.1(3) . . ?
C40 P2 C28 108.7(3) . . ?
C22 P2 C28 109.3(3) . . ?
C40 P2 C34 110.3(3) . . ?
C22 P2 C34 109.4(3) . . ?
C28 P2 C34 109.1(3) . . ?
C27 C22 C23 118.5(6) . . ?
C27 C22 P2 120.7(5) . . ?
C23 C22 P2 120.7(5) . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.4(7) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.4(7) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 119.9(8) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 121.0(7) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C33 C28 C29 119.8(6) . . ?
C33 C28 P2 121.0(5) . . ?
C29 C28 P2 119.2(5) . . ?
C28 C29 C30 118.9(7) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 119.9(8) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.4(7) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.2(8) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.7(7) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C39 C34 C35 121.2(7) . . ?
C39 C34 P2 118.2(6) . . ?
C35 C34 P2 120.6(5) . . ?
C36 C35 C34 119.4(8) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 119.8(9) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.0(8) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 120.1(8) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 118.3(8) . . ?
C34 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C41 C40 P2 123.7(6) . . ?
C41 C40 H40A 106.4 . . ?
P2 C40 H40A 106.4 . . ?
C41 C40 H40B 106.4 . . ?
P2 C40 H40B 106.4 . . ?
H40A C40 H40B 106.5 . . ?
C40 C41 C42 123.9(7) . . ?
C40 C41 H41 118.1 . . ?
C42 C41 H41 118.1 . . ?
C41 C42 H42A 120.0 . . ?
C41 C42 H42B 120.0 . . ?
H42A C42 H42B 120.0 . . ?
Br3 Mn1 Br4 108.95(5) . . ?
Br3 Mn1 Br1 105.90(5) . . ?
Br4 Mn1 Br1 110.87(5) . . ?
Br3 Mn1 Br2 111.25(5) . . ?
Br4 Mn1 Br2 108.22(5) . . ?
Br1 Mn1 Br2 111.62(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
C13 P1 C1 C2 56.4(6) . . . . ?
C7 P1 C1 C2 175.5(6) . . . . ?
C19 P1 C1 C2 -66.4(7) . . . . ?
C13 P1 C1 C6 -127.1(5) . . . . ?
C7 P1 C1 C6 -7.9(6) . . . . ?
C19 P1 C1 C6 110.2(5) . . . . ?
C6 C1 C2 C3 -1.4(11) . . . . ?
P1 C1 C2 C3 175.2(6) . . . . ?
C1 C2 C3 C4 0.1(13) . . . . ?
C2 C3 C4 C5 0.1(13) . . . . ?
C3 C4 C5 C6 1.1(11) . . . . ?
C4 C5 C6 C1 -2.4(9) . . . . ?
C2 C1 C6 C5 2.5(9) . . . . ?
P1 C1 C6 C5 -174.0(5) . . . . ?
C13 P1 C7 C12 27.3(6) . . . . ?
C1 P1 C7 C12 -92.9(6) . . . . ?
C19 P1 C7 C12 148.3(6) . . . . ?
C13 P1 C7 C8 -156.6(6) . . . . ?
C1 P1 C7 C8 83.2(6) . . . . ?
C19 P1 C7 C8 -35.6(6) . . . . ?
C12 C7 C8 C9 2.4(11) . . . . ?
P1 C7 C8 C9 -173.8(6) . . . . ?
C7 C8 C9 C10 -2.0(13) . . . . ?
C8 C9 C10 C11 0.6(14) . . . . ?
C9 C10 C11 C12 0.2(14) . . . . ?
C8 C7 C12 C11 -1.5(11) . . . . ?
P1 C7 C12 C11 174.7(6) . . . . ?
C10 C11 C12 C7 0.2(13) . . . . ?
C7 P1 C13 C14 -102.6(6) . . . . ?
C1 P1 C13 C14 17.0(7) . . . . ?
C19 P1 C13 C14 138.4(6) . . . . ?
C7 P1 C13 C18 73.1(6) . . . . ?
C1 P1 C13 C18 -167.3(5) . . . . ?
C19 P1 C13 C18 -45.8(6) . . . . ?
C18 C13 C14 C15 -3.5(11) . . . . ?
P1 C13 C14 C15 172.1(6) . . . . ?
C13 C14 C15 C16 1.5(13) . . . . ?
C14 C15 C16 C17 2.1(13) . . . . ?
C15 C16 C17 C18 -3.8(14) . . . . ?
C16 C17 C18 C13 1.8(12) . . . . ?
C14 C13 C18 C17 1.9(11) . . . . ?
P1 C13 C18 C17 -173.9(6) . . . . ?
C13 P1 C19 C20 -68.3(7) . . . . ?
C7 P1 C19 C20 172.5(6) . . . . ?
C1 P1 C19 C20 53.8(7) . . . . ?
P1 C19 C20 C21 117.5(10) . . . . ?
C40 P2 C22 C27 76.6(6) . . . . ?
C28 P2 C22 C27 -164.2(5) . . . . ?
C34 P2 C22 C27 -44.8(6) . . . . ?
C40 P2 C22 C23 -101.0(5) . . . . ?
C28 P2 C22 C23 18.2(6) . . . . ?
C34 P2 C22 C23 137.6(5) . . . . ?
C27 C22 C23 C24 -1.6(9) . . . . ?
P2 C22 C23 C24 176.1(5) . . . . ?
C22 C23 C24 C25 2.1(10) . . . . ?
C23 C24 C25 C26 -2.3(11) . . . . ?
C24 C25 C26 C27 1.8(12) . . . . ?
C25 C26 C27 C22 -1.3(12) . . . . ?
C23 C22 C27 C26 1.2(10) . . . . ?
P2 C22 C27 C26 -176.5(6) . . . . ?
C40 P2 C28 C33 20.0(7) . . . . ?
C22 P2 C28 C33 -100.1(6) . . . . ?
C34 P2 C28 C33 140.3(6) . . . . ?
C40 P2 C28 C29 -162.0(6) . . . . ?
C22 P2 C28 C29 77.9(6) . . . . ?
C34 P2 C28 C29 -41.7(7) . . . . ?
C33 C28 C29 C30 1.5(12) . . . . ?
P2 C28 C29 C30 -176.5(7) . . . . ?
C28 C29 C30 C31 -0.7(13) . . . . ?
C29 C30 C31 C32 0.4(14) . . . . ?
C30 C31 C32 C33 -1.0(13) . . . . ?
C31 C32 C33 C28 1.9(12) . . . . ?
C29 C28 C33 C32 -2.1(11) . . . . ?
P2 C28 C33 C32 175.9(6) . . . . ?
C40 P2 C34 C39 35.2(6) . . . . ?
C22 P2 C34 C39 156.4(5) . . . . ?
C28 P2 C34 C39 -84.1(5) . . . . ?
C40 P2 C34 C35 -147.2(6) . . . . ?
C22 P2 C34 C35 -26.0(7) . . . . ?
C28 P2 C34 C35 93.5(6) . . . . ?
C39 C34 C35 C36 2.2(12) . . . . ?
P2 C34 C35 C36 -175.3(6) . . . . ?
C34 C35 C36 C37 -0.8(13) . . . . ?
C35 C36 C37 C38 -1.8(14) . . . . ?
C36 C37 C38 C39 3.2(12) . . . . ?
C35 C34 C39 C38 -0.8(10) . . . . ?
P2 C34 C39 C38 176.8(5) . . . . ?
C37 C38 C39 C34 -1.9(11) . . . . ?
C22 P2 C40 C41 -18.8(8) . . . . ?
C28 P2 C40 C41 -138.4(7) . . . . ?
C34 P2 C40 C41 102.0(7) . . . . ?
P2 C40 C41 C42 -173.8(8) . . . . ?

_refine_diff_density_max         1.792
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.100


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_preparation       Luminescent
