# 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 2022

####################################################################### 
# 
# 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_1_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c9js0
_database_code_depnum_ccdc_archive 'CCDC 2183912'
loop_
_audit_author_name
_audit_author_address
'Yuli Wu'
;Lanzhou Institute of Chemical Physics,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, 2(C19 H18 P)'
_chemical_formula_sum            'C38 H36 Br4 Mn P2'
_chemical_formula_weight         929.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7773(12)
_cell_length_b                   12.5160(14)
_cell_length_c                   16.6131(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.096(2)
_cell_angle_gamma                90
_cell_volume                     1962.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2816
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.465
_shelx_estimated_absorpt_T_min   0.345
_exptl_absorpt_coefficient_mu    4.514
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4167
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1476 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.5584.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10035
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.270
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                4800
_reflns_number_total             6317
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 1603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C36 \\sim C35 \\sim C34: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C20(H20), C19(H19), C24(H24), C31(H31), C30(H30),
 C29(H29), C28(H28), C27(H27), C6(H6), C2(H2), C1(H1), C3(H3), C4(H4), C14(H14),
  C18(H18), C17(H17), C16(H16), C15(H15), C11(H11), C10(H10), C9(H9), C8(H8),
 C12(H12), C37(H37), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Fitted hexagon refined as free rotating group:
 C23(C22,C21,C20,C19,C24), C31(C30,C29,C28,C27,C26), C6(C2,C1,C3,C4,C5),
 C14(C13,C18,C17,C16,C15), C11(C10,C9,C8,C7,C12), C37(C32,C33,C34,C35,C36)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.29845(10) 0.49990(8) 1.28199(6) 0.0558(3) Uani 1 1 d . . . . .
Br4 Br -0.10477(11) 0.57584(7) 1.14190(6) 0.0577(3) Uani 1 1 d . . . . .
Br2 Br -0.04398(12) 0.47390(8) 1.37841(7) 0.0649(3) Uani 1 1 d . . . . .
Br3 Br 0.01368(14) 0.26130(7) 1.20730(6) 0.0715(4) Uani 1 1 d . . . . .
Mn1 Mn 0.04196(14) 0.45302(9) 1.25115(8) 0.0383(3) Uani 1 1 d . . . . .
P1 P 0.3596(2) 0.78481(15) 1.51456(14) 0.0389(6) Uani 1 1 d . . . . .
P2 P 0.5072(3) 0.81800(17) 0.93271(14) 0.0397(5) Uani 1 1 d . . . . .
C23 C 0.5264(5) 0.7488(4) 1.4981(4) 0.040(2) Uani 1 1 d G . . . .
C22 C 0.6475(6) 0.7529(4) 1.5642(3) 0.048(2) Uani 1 1 d G . . . .
H22 H 0.641511 0.776556 1.616223 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7773(5) 0.7216(5) 1.5525(4) 0.054(3) Uani 1 1 d G . . . .
H21 H 0.858312 0.724334 1.596748 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7862(6) 0.6862(5) 1.4747(5) 0.065(3) Uani 1 1 d G . . . .
H20 H 0.873138 0.665275 1.466919 0.078 Uiso 1 1 calc R U . . .
C19 C 0.6652(7) 0.6821(5) 1.4086(3) 0.055(3) Uani 1 1 d G . . . .
H19 H 0.671165 0.658436 1.356563 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5353(6) 0.7134(5) 1.4203(3) 0.051(3) Uani 1 1 d G . . . .
H24 H 0.454362 0.710657 1.376037 0.062 Uiso 1 1 calc R U . . .
C31 C 0.1983(6) 0.6853(3) 1.6059(3) 0.048(2) Uani 1 1 d G . . . .
H31 H 0.176093 0.753612 1.620503 0.057 Uiso 1 1 calc R U . . .
C30 C 0.1411(6) 0.5965(5) 1.6354(3) 0.060(3) Uani 1 1 d G . . . .
H30 H 0.080590 0.605353 1.669746 0.072 Uiso 1 1 calc R U . . .
C29 C 0.1744(7) 0.4944(4) 1.6135(4) 0.062(3) Uani 1 1 d G . . . .
H29 H 0.136093 0.434957 1.633227 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2648(7) 0.4811(3) 1.5621(4) 0.057(3) Uani 1 1 d G . . . .
H28 H 0.287098 0.412819 1.547463 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3221(6) 0.5700(4) 1.5326(3) 0.051(2) Uani 1 1 d G . . . .
H27 H 0.382602 0.561076 1.498219 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2888(6) 0.6720(3) 1.5545(3) 0.0336(19) Uani 1 1 d G . . . .
C6 C 0.6718(6) 0.6402(5) 0.9321(3) 0.051(3) Uani 1 1 d G . . . .
H6 H 0.724692 0.663566 0.984048 0.061 Uiso 1 1 calc R U . . .
C2 C 0.7053(7) 0.5442(4) 0.8998(4) 0.060(3) Uani 1 1 d G . . . .
H2 H 0.780715 0.503346 0.930040 0.072 Uiso 1 1 calc R U . . .
C1 C 0.6262(8) 0.5093(4) 0.8222(5) 0.071(3) Uani 1 1 d G . . . .
H1 H 0.648663 0.445083 0.800507 0.086 Uiso 1 1 calc R U . . .
C3 C 0.5135(8) 0.5704(6) 0.7769(3) 0.081(4) Uani 1 1 d G . . . .
H3 H 0.460587 0.547039 0.724983 0.097 Uiso 1 1 calc R U . . .
C4 C 0.4800(7) 0.6664(5) 0.8093(3) 0.063(3) Uani 1 1 d G . . . .
H4 H 0.404561 0.707259 0.778990 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5591(7) 0.7013(4) 0.8869(3) 0.038(2) Uani 1 1 d G . . . .
C38 C 0.4013(11) 0.9002(8) 0.8527(6) 0.063(3) Uani 1 1 d . . . . .
H38A H 0.320716 0.860322 0.821949 0.095 Uiso 1 1 calc R U . . .
H38B H 0.456499 0.922859 0.815706 0.095 Uiso 1 1 calc R U . . .
H38C H 0.369741 0.961712 0.877358 0.095 Uiso 1 1 calc R U . . .
C14 C 0.4825(6) 0.7246(5) 1.0776(4) 0.063(3) Uani 1 1 d G . . . .
H14 H 0.579211 0.711843 1.087913 0.075 Uiso 1 1 calc R U . . .
C13 C 0.4115(6) 0.7793(5) 1.0060(3) 0.040(2) Uani 1 1 d G . . . .
C18 C 0.2669(6) 0.7983(5) 0.9905(4) 0.056(3) Uani 1 1 d G . . . .
H18 H 0.219395 0.834881 0.942700 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1933(6) 0.7627(5) 1.0466(5) 0.066(3) Uani 1 1 d G . . . .
H17 H 0.096546 0.775392 1.036210 0.079 Uiso 1 1 calc R U . . .
C16 C 0.2643(9) 0.7080(5) 1.1181(4) 0.075(4) Uani 1 1 d G . . . .
H16 H 0.215027 0.684129 1.155572 0.090 Uiso 1 1 calc R U . . .
C15 C 0.4089(9) 0.6889(5) 1.1336(3) 0.068(3) Uani 1 1 d G . . . .
H15 H 0.456359 0.652354 1.181425 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7687(7) 1.0186(5) 1.0914(3) 0.067(3) Uani 1 1 d G . . . .
H11 H 0.766138 1.059874 1.137601 0.081 Uiso 1 1 calc R U . . .
C10 C 0.8860(6) 1.0229(5) 1.0590(4) 0.059(3) Uani 1 1 d G . . . .
H10 H 0.962011 1.067060 1.083451 0.070 Uiso 1 1 calc R U . . .
C9 C 0.8898(6) 0.9613(5) 0.9900(4) 0.068(3) Uani 1 1 d G . . . .
H9 H 0.968293 0.964179 0.968305 0.081 Uiso 1 1 calc R U . . .
C8 C 0.7762(6) 0.8954(5) 0.9535(3) 0.052(2) Uani 1 1 d G . . . .
H8 H 0.778703 0.854112 0.907308 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6588(5) 0.8910(4) 0.9859(4) 0.039(2) Uani 1 1 d G . . . .
C12 C 0.6551(6) 0.9527(5) 1.0549(4) 0.057(3) Uani 1 1 d G . . . .
H12 H 0.576544 0.949805 1.076603 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3846(11) 0.8900(7) 1.5889(6) 0.063(3) Uani 1 1 d . . . . .
H25A H 0.440907 0.864685 1.641723 0.094 Uiso 1 1 calc R U . . .
H25B H 0.294202 0.913516 1.594698 0.094 Uiso 1 1 calc R U . . .
H25C H 0.432189 0.948498 1.570437 0.094 Uiso 1 1 calc R U . . .
C37 C 0.2544(7) 0.9302(4) 1.3911(4) 0.070(3) Uani 1 1 d G . . . .
H37 H 0.320726 0.977090 1.422862 0.084 Uiso 1 1 calc R U . . .
C32 C 0.2422(6) 0.8272(4) 1.4198(3) 0.043(2) Uani 1 1 d G . . . .
C33 C 0.1431(7) 0.7571(4) 1.3724(4) 0.056(3) Uani 1 1 d G . . . .
H33 H 0.134931 0.688251 1.391622 0.067 Uiso 1 1 calc R U . . .
C34 C 0.0561(7) 0.7900(6) 1.2963(4) 0.087(2) Uani 1 1 d G U . . .
H34 H -0.010194 0.743121 1.264531 0.105 Uiso 1 1 calc R U . . .
C35 C 0.0683(8) 0.8930(6) 1.2676(3) 0.087(2) Uani 1 1 d G U . . .
H35 H 0.010139 0.914974 1.216606 0.104 Uiso 1 1 calc R U . . .
C36 C 0.1674(9) 0.9631(4) 1.3150(4) 0.087(2) Uani 1 1 d G U . . .
H36 H 0.175598 1.031960 1.295769 0.104 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
Br1 Mn1 2.4952(16) . ?
Br4 Mn1 2.5216(14) . ?
Br2 Mn1 2.4838(17) . ?
Br3 Mn1 2.5020(14) . ?
P1 C23 1.781(5) . ?
P1 C26 1.775(4) . ?
P1 C25 1.778(9) . ?
P1 C32 1.770(5) . ?
P2 C5 1.781(5) . ?
P2 C38 1.784(8) . ?
P2 C13 1.786(5) . ?
P2 C7 1.770(5) . ?
C23 C22 1.3900 . ?
C23 C24 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C24 1.3900 . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C31 C26 1.3900 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C6 H6 0.9300 . ?
C6 C2 1.3900 . ?
C6 C5 1.3900 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C1 H1 0.9300 . ?
C1 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C14 C15 1.3900 . ?
C13 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 C12 1.3900 . ?
C12 H12 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C32 1.3900 . ?
C37 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Br4 110.94(6) . . ?
Br1 Mn1 Br3 108.32(6) . . ?
Br2 Mn1 Br1 110.19(6) . . ?
Br2 Mn1 Br4 107.06(6) . . ?
Br2 Mn1 Br3 108.21(6) . . ?
Br3 Mn1 Br4 112.09(6) . . ?
C26 P1 C23 108.5(3) . . ?
C26 P1 C25 109.0(4) . . ?
C25 P1 C23 109.2(4) . . ?
C32 P1 C23 110.3(3) . . ?
C32 P1 C26 110.2(3) . . ?
C32 P1 C25 109.6(4) . . ?
C5 P2 C38 109.2(4) . . ?
C5 P2 C13 109.1(3) . . ?
C38 P2 C13 111.0(4) . . ?
C7 P2 C5 110.0(3) . . ?
C7 P2 C38 108.8(4) . . ?
C7 P2 C13 108.6(3) . . ?
C22 C23 P1 119.6(4) . . ?
C22 C23 C24 120.0 . . ?
C24 C23 P1 120.3(4) . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C24 120.0 . . ?
C24 C19 H19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 C23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C26 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C31 C26 P1 120.5(3) . . ?
C27 C26 P1 119.5(3) . . ?
C27 C26 C31 120.0 . . ?
C2 C6 H6 120.0 . . ?
C2 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C2 H2 120.0 . . ?
C1 C2 C6 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C1 C2 120.0 . . ?
C3 C1 H1 120.0 . . ?
C1 C3 H3 120.0 . . ?
C1 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 P2 119.6(3) . . ?
C4 C5 P2 120.2(3) . . ?
C4 C5 C6 120.0 . . ?
P2 C38 H38A 109.5 . . ?
P2 C38 H38B 109.5 . . ?
P2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C13 P2 118.9(4) . . ?
C18 C13 P2 121.1(4) . . ?
C18 C13 C14 120.0 . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 P2 119.7(4) . . ?
C12 C7 P2 120.0(4) . . ?
C12 C7 C8 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C7 C12 H12 120.0 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C37 H37 120.0 . . ?
C32 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C32 P1 119.3(3) . . ?
C33 C32 P1 120.6(3) . . ?
C33 C32 C37 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?

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
P1 C23 C22 C21 177.9(4) . . . . ?
P1 C23 C24 C19 -177.9(4) . . . . ?
P1 C32 C33 C34 -177.0(5) . . . . ?
P2 C13 C18 C17 176.8(5) . . . . ?
P2 C7 C12 C11 -173.3(4) . . . . ?
C23 P1 C26 C31 151.5(3) . . . . ?
C23 P1 C26 C27 -29.8(4) . . . . ?
C23 P1 C32 C37 -79.3(4) . . . . ?
C23 P1 C32 C33 97.7(5) . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C24 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C31 C26 P1 178.6(4) . . . . ?
C30 C31 C26 C27 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 P1 -178.7(4) . . . . ?
C28 C27 C26 C31 0.0 . . . . ?
C26 P1 C23 C22 -83.8(4) . . . . ?
C26 P1 C23 C24 94.1(4) . . . . ?
C26 P1 C32 C37 160.9(4) . . . . ?
C26 P1 C32 C33 -22.1(5) . . . . ?
C26 C31 C30 C29 0.0 . . . . ?
C6 C2 C1 C3 0.0 . . . . ?
C2 C6 C5 P2 174.5(5) . . . . ?
C2 C6 C5 C4 0.0 . . . . ?
C2 C1 C3 C4 0.0 . . . . ?
C1 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 P2 -174.5(5) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 P2 C13 C14 66.4(4) . . . . ?
C5 P2 C13 C18 -110.4(4) . . . . ?
C5 P2 C7 C8 36.1(4) . . . . ?
C5 P2 C7 C12 -150.5(3) . . . . ?
C5 C6 C2 C1 0.0 . . . . ?
C38 P2 C5 C6 162.3(5) . . . . ?
C38 P2 C5 C4 -23.2(6) . . . . ?
C38 P2 C13 C14 -173.1(5) . . . . ?
C38 P2 C13 C18 10.1(6) . . . . ?
C38 P2 C7 C8 -83.5(5) . . . . ?
C38 P2 C7 C12 89.9(5) . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C13 P2 C5 C6 -76.1(5) . . . . ?
C13 P2 C5 C4 98.4(4) . . . . ?
C13 P2 C7 C8 155.5(4) . . . . ?
C13 P2 C7 C12 -31.1(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C15 C14 C13 P2 -176.8(5) . . . . ?
C15 C14 C13 C18 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 P2 173.4(4) . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C7 P2 C5 C6 43.0(5) . . . . ?
C7 P2 C5 C4 -142.6(4) . . . . ?
C7 P2 C13 C14 -53.5(4) . . . . ?
C7 P2 C13 C18 129.7(4) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C25 P1 C23 C22 34.9(5) . . . . ?
C25 P1 C23 C24 -147.2(5) . . . . ?
C25 P1 C26 C31 32.7(5) . . . . ?
C25 P1 C26 C27 -148.6(5) . . . . ?
C25 P1 C32 C37 40.9(6) . . . . ?
C25 P1 C32 C33 -142.1(5) . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C32 P1 C23 C22 155.4(3) . . . . ?
C32 P1 C23 C24 -26.7(4) . . . . ?
C32 P1 C26 C31 -87.6(4) . . . . ?
C32 P1 C26 C27 91.0(4) . . . . ?
C32 C37 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C36 C37 C32 P1 177.0(5) . . . . ?
C36 C37 C32 C33 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c9jw3
_database_code_depnum_ccdc_archive 'CCDC 2183915'
loop_
_audit_author_name
_audit_author_address
'Yuli Wu'
;Lanzhou Institute of Chemical Physics,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn1, 2(C19 H18 P1), C1 H1 Cl3'
_chemical_formula_sum            'C39 H37 Br4 Cl3 Mn P2'
_chemical_formula_weight         1048.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   10.852(4)
_cell_length_b                   10.852(4)
_cell_length_c                   41.832(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4266(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.477
_shelx_estimated_absorpt_T_min   0.356
_exptl_absorpt_coefficient_mu    4.346
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5147
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.6898.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            20862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3127
_reflns_number_total             5040
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+3.6402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.81414
 0.18586
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H28A(0.3333) H28B(0.3333) H28C(0.3333) H21A(0.3333) H21B(0.3333)
 H21C(0.3333) H14A(0.3333) H14B(0.3333) H14C(0.3333) H7A(0.3333) H7B(0.3333)
 H7C(0.3333)
4.a Ternary CH refined with riding coordinates:
 C29(H29), C30(H30)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8), C13(H13), C12(H12), C2(H2), C1(H1), C6(H6), C5(H5),
 C3(H3), C17(H17), C15(H15), C16(H16), C20(H20), C18(H18), C23(H23), C22(H22),
 C27(H27), C26(H26), C24(H24)
4.c Fitted hexagon refined as free rotating group:
 C11(C10,C9,C8,C13,C12), C2(C1,C6,C5,C4,C3), C17(C15,C16,C20,C19,C18), C23(C22,
 C27,C26,C25,C24)
4.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br4 Br 0.44872(15) 0.11614(15) 0.20818(3) 0.0854(4) Uani 1 1 d . . . . .
Br1 Br 0.21834(15) 0.21725(15) 0.44905(3) 0.0843(4) Uani 1 1 d . . . . .
Br2 Br 0.000000 0.000000 0.36936(5) 0.0935(8) Uani 1 3 d S T P . .
Br3 Br 0.666667 0.333333 0.28809(5) 0.0979(9) Uani 1 3 d S T P . .
Mn1 Mn 0.000000 0.000000 0.42816(8) 0.0645(10) Uani 1 3 d S T P . .
Mn2 Mn 0.666667 0.333333 0.22939(8) 0.0671(10) Uani 1 3 d S T P . .
P007 P 0.333333 -0.333333 0.40330(11) 0.0495(11) Uani 1 3 d S T P . .
P008 P 0.666667 0.333333 0.48751(12) 0.0561(13) Uani 1 3 d S T P . .
P009 P 0.333333 -0.333333 0.25393(11) 0.0493(11) Uani 1 3 d S T P . .
P00A P 0.000000 0.000000 0.16837(12) 0.0600(14) Uani 1 3 d S T P . .
Cl1 Cl 0.5010(5) 0.2085(5) 0.11465(15) 0.1478(19) Uani 1 1 d . . . . .
Cl2 Cl 0.0026(6) -0.1485(6) 0.54437(17) 0.179(2) Uani 1 1 d . . . . .
C11 C 0.4030(7) -0.1568(6) 0.38928(16) 0.047(2) Uani 1 1 d G . . . .
C10 C 0.5083(7) -0.1024(7) 0.36596(16) 0.058(3) Uani 1 1 d G . . . .
H10 H 0.548260 -0.155922 0.358870 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5539(7) 0.0319(7) 0.35323(16) 0.066(3) Uani 1 1 d G . . . .
H9 H 0.624415 0.068302 0.337625 0.079 Uiso 1 1 calc R U . . .
C8 C 0.4942(8) 0.1119(6) 0.36382(19) 0.066(3) Uani 1 1 d G . . . .
H8 H 0.524751 0.201810 0.355304 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3889(8) 0.0576(8) 0.3871(2) 0.072(4) Uani 1 1 d G . . . .
H13 H 0.348931 0.111095 0.394229 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3433(7) -0.0768(8) 0.39987(16) 0.063(3) Uani 1 1 d G . . . .
H12 H 0.272774 -0.113130 0.415475 0.076 Uiso 1 1 calc R U . . .
C2 C 0.6982(7) -0.1888(8) 0.30439(16) 0.066(3) Uani 1 1 d G . . . .
H2 H 0.734093 -0.223205 0.320044 0.079 Uiso 1 1 calc R U . . .
C1 C 0.7786(6) -0.0489(7) 0.29394(19) 0.073(4) Uani 1 1 d G . . . .
H1 H 0.868194 0.010280 0.302602 0.088 Uiso 1 1 calc R U . . .
C6 C 0.7250(7) 0.0025(5) 0.2705(2) 0.068(4) Uani 1 1 d G . . . .
H6 H 0.778741 0.096112 0.263552 0.082 Uiso 1 1 calc R U . . .
C5 C 0.5910(7) -0.0859(7) 0.25760(15) 0.060(3) Uani 1 1 d G . . . .
H5 H 0.555188 -0.051539 0.241943 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5107(6) -0.2258(6) 0.26805(15) 0.048(2) Uani 1 1 d G . . . .
C3 C 0.5643(7) -0.2773(6) 0.29144(16) 0.055(3) Uani 1 1 d G . . . .
H3 H 0.510536 -0.370859 0.298434 0.066 Uiso 1 1 calc R U . . .
C29 C 0.666667 0.333333 0.1277(5) 0.087(7) Uani 1 3 d S T P . .
H29 H 0.666671 0.333336 0.151141 0.104 Uiso 1 3 calc R U P . .
C28 C 0.000000 0.000000 0.2109(7) 0.112(14) Uani 1 3 d S T P . .
H28A H 0.090677 0.017230 0.218519 0.167 Uiso 0.3333 1 calc R U P . .
H28B H -0.073447 -0.090677 0.218519 0.167 Uiso 0.3333 1 calc R U P . .
H28C H -0.017230 0.073447 0.218519 0.167 Uiso 0.3333 1 calc R U P . .
C17 C 0.5130(9) -0.0204(9) 0.5421(2) 0.093(5) Uani 1 1 d G . . . .
H17 H 0.541921 -0.051217 0.559784 0.112 Uiso 1 1 calc R U . . .
C15 C 0.3798(8) -0.1078(7) 0.5286(2) 0.090(5) Uani 1 1 d G . . . .
H15 H 0.319707 -0.196979 0.537358 0.108 Uiso 1 1 calc R U . . .
C16 C 0.3366(7) -0.0617(9) 0.5021(2) 0.083(4) Uani 1 1 d G . . . .
H16 H 0.247506 -0.120168 0.493145 0.099 Uiso 1 1 calc R U . . .
C20 C 0.4265(9) 0.0716(10) 0.48908(17) 0.071(4) Uani 1 1 d G . . . .
H20 H 0.397517 0.102405 0.471357 0.085 Uiso 1 1 calc R U . . .
C19 C 0.5596(8) 0.1589(7) 0.50252(18) 0.055(3) Uani 1 1 d G . . . .
C18 C 0.6029(7) 0.1129(8) 0.52901(19) 0.072(3) Uani 1 1 d G . . . .
H18 H 0.691934 0.171360 0.537995 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1990(8) -0.1552(10) 0.1143(2) 0.095(5) Uani 1 1 d G . . . .
H23 H 0.258430 -0.126517 0.096557 0.114 Uiso 1 1 calc R U . . .
C22 C 0.1533(10) -0.2881(9) 0.1279(2) 0.097(5) Uani 1 1 d G U . . .
H22 H 0.182271 -0.348382 0.119143 0.117 Uiso 1 1 calc R U . . .
C27 C 0.0645(10) -0.3309(7) 0.1544(2) 0.094(4) Uani 1 1 d G U . . .
H27 H 0.033954 -0.419839 0.163473 0.113 Uiso 1 1 calc R U . . .
C26 C 0.0212(8) -0.2408(9) 0.16745(18) 0.085(5) Uani 1 1 d G . . . .
H26 H -0.038205 -0.269432 0.185216 0.102 Uiso 1 1 calc R U . . .
C25 C 0.0669(8) -0.1079(8) 0.15391(18) 0.055(3) Uani 1 1 d G . . . .
C24 C 0.1557(8) -0.0650(7) 0.12735(19) 0.075(4) Uani 1 1 d G . . . .
H24 H 0.186269 0.023892 0.118300 0.091 Uiso 1 1 calc R U . . .
C21 C 0.666667 0.333333 0.4453(6) 0.102(11) Uani 1 3 d S T P . .
H21A H 0.661583 0.247500 0.437607 0.152 Uiso 0.3333 1 calc R U P . .
H21B H 0.752500 0.414083 0.437607 0.152 Uiso 0.3333 1 calc R U P . .
H21C H 0.585917 0.338416 0.437607 0.152 Uiso 0.3333 1 calc R U P . .
C14 C 0.333333 -0.333333 0.4461(5) 0.083(9) Uani 1 3 d S T P . .
H14A H 0.426386 -0.265297 0.453735 0.125 Uiso 0.3333 1 calc R U P . .
H14B H 0.308316 -0.426386 0.453735 0.125 Uiso 0.3333 1 calc R U P . .
H14C H 0.265297 -0.308316 0.453735 0.125 Uiso 0.3333 1 calc R U P . .
C7 C 0.333333 -0.333333 0.2115(5) 0.075(7) Uani 1 3 d S T P . .
H7A H 0.361633 -0.239458 0.203840 0.112 Uiso 0.3333 1 calc R U P . .
H7B H 0.239458 -0.398909 0.203840 0.112 Uiso 0.3333 1 calc R U P . .
H7C H 0.398909 -0.361633 0.203840 0.112 Uiso 0.3333 1 calc R U P . .
C30 C 0.000000 0.000000 0.5310(6) 0.113(10) Uani 1 3 d S T P . .
H30 H 0.000000 0.000003 0.507609 0.135 Uiso 1 3 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br4 Mn2 2.5222(19) . ?
Br1 Mn1 2.5199(19) . ?
Br2 Mn1 2.459(4) . ?
Br3 Mn2 2.455(4) . ?
P007 C11 1.772(5) 3_655 ?
P007 C11 1.772(5) . ?
P007 C11 1.772(5) 2_545 ?
P007 C14 1.79(2) . ?
P008 C19 1.768(9) 2_655 ?
P008 C19 1.768(6) . ?
P008 C19 1.768(10) 3_665 ?
P008 C21 1.77(3) . ?
P009 C4 1.780(8) 3_655 ?
P009 C4 1.780(5) . ?
P009 C4 1.780(9) 2_545 ?
P009 C7 1.78(2) . ?
P00A C28 1.78(3) . ?
P00A C25 1.764(10) 3 ?
P00A C25 1.764(6) . ?
P00A C25 1.764(10) 2 ?
Cl1 C29 1.712(9) . ?
Cl2 C30 1.719(10) . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 H1 0.9300 . ?
C1 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C29 H29 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C15 1.3900 . ?
C17 C18 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C23 C24 1.3900 . ?
C22 H22 0.9300 . ?
C22 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C30 H30 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
Br1 Mn1 Br1 108.64(8) 2 . ?
Br1 Mn1 Br1 108.64(8) 3 . ?
Br1 Mn1 Br1 108.64(8) 3 2 ?
Br2 Mn1 Br1 110.29(8) . . ?
Br2 Mn1 Br1 110.29(8) . 2 ?
Br2 Mn1 Br1 110.29(8) . 3 ?
Br4 Mn2 Br4 108.32(8) 2_655 . ?
Br4 Mn2 Br4 108.32(8) 3_665 . ?
Br4 Mn2 Br4 108.32(8) 2_655 3_665 ?
Br3 Mn2 Br4 110.60(8) . . ?
Br3 Mn2 Br4 110.59(8) . 2_655 ?
Br3 Mn2 Br4 110.59(8) . 3_665 ?
C11 P007 C11 109.6(3) 2_545 . ?
C11 P007 C11 109.6(3) 2_545 3_655 ?
C11 P007 C11 109.6(3) . 3_655 ?
C11 P007 C14 109.3(3) . . ?
C11 P007 C14 109.3(3) 3_655 . ?
C11 P007 C14 109.3(3) 2_545 . ?
C19 P008 C19 108.1(6) . 2_655 ?
C19 P008 C19 108.1(6) . 3_665 ?
C19 P008 C19 108.1(6) 2_655 3_665 ?
C21 P008 C19 110.8(6) . 2_655 ?
C21 P008 C19 110.8(6) . 3_665 ?
C21 P008 C19 110.8(3) . . ?
C4 P009 C4 109.6(5) . 2_545 ?
C4 P009 C4 109.6(5) . 3_655 ?
C4 P009 C4 109.6(5) 2_545 3_655 ?
C7 P009 C4 109.4(6) . 3_655 ?
C7 P009 C4 109.4(5) . 2_545 ?
C7 P009 C4 109.4(3) . . ?
C25 P00A C28 110.0(6) 3 . ?
C25 P00A C28 110.0(3) . . ?
C25 P00A C28 110.0(6) 2 . ?
C25 P00A C25 108.9(6) . 3 ?
C25 P00A C25 108.9(6) 3 2 ?
C25 P00A C25 108.9(6) . 2 ?
C10 C11 P007 120.5(4) . . ?
C10 C11 C12 120.0 . . ?
C12 C11 P007 119.3(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C13 120.0 . . ?
C13 C8 H8 120.0 . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 C2 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 P009 119.6(4) . . ?
C3 C4 P009 120.2(4) . . ?
C3 C4 C5 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
Cl1 C29 Cl1 110.3(7) . 3_665 ?
Cl1 C29 Cl1 110.3(7) . 2_655 ?
Cl1 C29 Cl1 110.3(7) 2_655 3_665 ?
Cl1 C29 H29 108.6 2_655 . ?
Cl1 C29 H29 108.6 3_665 . ?
Cl1 C29 H29 108.6 . . ?
P00A C28 H28A 109.5 . . ?
P00A C28 H28B 109.5 . . ?
P00A C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C17 H17 120.0 . . ?
C15 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C15 H15 120.0 . . ?
C16 C15 C17 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C20 120.0 . . ?
C20 C16 H16 120.0 . . ?
C16 C20 H20 120.0 . . ?
C19 C20 C16 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 P008 119.3(5) . . ?
C20 C19 C18 120.0 . . ?
C18 C19 P008 120.5(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C27 120.0 . . ?
C27 C22 H22 120.0 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 P00A 119.8(5) . . ?
C24 C25 P00A 119.9(5) . . ?
C24 C25 C26 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
P008 C21 H21A 109.5 . . ?
P008 C21 H21B 109.5 . . ?
P008 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P007 C14 H14A 109.5 . . ?
P007 C14 H14B 109.5 . . ?
P007 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P009 C7 H7A 109.5 . . ?
P009 C7 H7B 109.5 . . ?
P009 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Cl2 C30 Cl2 110.0(8) . 2 ?
Cl2 C30 Cl2 110.0(8) 2 3 ?
Cl2 C30 Cl2 110.0(8) . 3 ?
Cl2 C30 H30 108.9 . . ?
Cl2 C30 H30 108.9 3 . ?
Cl2 C30 H30 108.9 2 . ?

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
P007 C11 C10 C9 174.7(5) . . . . ?
P007 C11 C12 C13 -174.8(5) . . . . ?
P008 C19 C18 C17 175.1(6) . . . . ?
P009 C4 C3 C2 -174.4(5) . . . . ?
P00A C25 C24 C23 -174.7(6) . . . . ?
C11 P007 C11 C10 11.2(6) 3_655 . . . ?
C11 P007 C11 C10 -109.1(3) 2_545 . . . ?
C11 P007 C11 C12 65.6(6) 2_545 . . . ?
C11 P007 C11 C12 -174.0(4) 3_655 . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 P009 174.5(5) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 P009 C4 C5 174.2(5) 3_655 . . . ?
C4 P009 C4 C5 -65.5(9) 2_545 . . . ?
C4 P009 C4 C3 108.9(4) 2_545 . . . ?
C4 P009 C4 C3 -11.3(7) 3_655 . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C28 P00A C25 C26 44.8(4) . . . . ?
C28 P00A C25 C24 -140.5(4) . . . . ?
C17 C15 C16 C20 0.0 . . . . ?
C15 C17 C18 C19 0.0 . . . . ?
C15 C16 C20 C19 0.0 . . . . ?
C16 C20 C19 P008 -175.1(6) . . . . ?
C16 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 P008 C19 C20 76.7(9) 3_665 . . . ?
C19 P008 C19 C20 -166.5(6) 2_655 . . . ?
C19 P008 C19 C18 18.4(8) 2_655 . . . ?
C19 P008 C19 C18 -98.4(4) 3_665 . . . ?
C18 C17 C15 C16 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 P00A 174.7(6) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 P00A C25 C26 -75.9(9) 3 . . . ?
C25 P00A C25 C26 165.5(6) 2 . . . ?
C25 P00A C25 C24 98.8(5) 3 . . . ?
C25 P00A C25 C24 -19.8(8) 2 . . . ?
C24 C23 C22 C27 0.0 . . . . ?
C21 P008 C19 C20 -44.9(4) . . . . ?
C21 P008 C19 C18 140.0(4) . . . . ?
C14 P007 C11 C10 131.0(4) . . . . ?
C14 P007 C11 C12 -54.2(4) . . . . ?
C7 P009 C4 C5 54.3(4) . . . . ?
C7 P009 C4 C3 -131.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.81414
2 0.18586

