# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_111_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2qqkkl
_database_code_depnum_ccdc_archive 'CCDC 2524130'
loop_
_audit_author_name
_audit_author_address
xuejiankun
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2026-01-19 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_audit_creation_date             2025-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C19 H18 P, C10 H12.639 N'
_chemical_formula_sum            'C29 H30.64 Br4 Mn N P'
_chemical_formula_weight         798.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P Mn Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5458(5)
_cell_length_b                   12.0787(4)
_cell_length_c                   14.7429(5)
_cell_angle_alpha                103.497(3)
_cell_angle_beta                 94.609(4)
_cell_angle_gamma                94.559(4)
_cell_volume                     1639.09(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6270
_cell_measurement_theta_min      3.0800
_shelx_estimated_absorpt_T_max   0.310
_shelx_estimated_absorpt_T_min   0.102
_exptl_absorpt_coefficient_mu    9.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             783
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20465
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.331
_diffrn_reflns_theta_min         3.099
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  27.00   0.50    0.06    --   46.65 -19.00 120.00  100
  2  ω    -25.00  11.00   0.50    0.06    --   46.65 -19.00  90.00   72
  3  ω     37.00  62.00   0.50    0.06    --   46.65-138.00  87.00   50
  4  ω     36.00 121.00   0.50    0.08    --  108.03-138.00  87.00  170
  5  ω     77.00 116.00   0.50    0.08    --  108.03-132.00 -96.00   78
  6  ω     37.00  72.00   0.50    0.08    --  108.03-132.00 -96.00   70
  7  ω     40.00 105.00   0.50    0.08    --  108.03 -95.00-120.00  130
  8  ω    -29.00  24.00   0.50    0.06    --   46.65 -19.00-180.00  106
  9  ω     48.00  79.00   0.50    0.06    --   46.65-132.00 -96.00   62
 10  ω     43.00  82.00   0.50    0.08    --  108.03 -95.00  90.00   78
 11  ω     41.00 103.00   0.50    0.08    --  108.03 -95.00 120.00  124
 12  ω     37.00  66.00   0.50    0.08    --  108.03 -61.00 -60.00   58
 13  ω     56.00  82.00   0.50    0.08    --  108.03 -77.00-120.00   52
 14  ω     36.00  71.00   0.50    0.08    --  108.03 -61.00 -90.00   70
 15  ω     35.00  69.00   0.50    0.08    --  108.03 -61.00 -30.00   68
 16  ω    112.00 170.00   0.50    0.08    --  108.03  30.00 -30.00  116
 17  ω    103.00 174.00   0.50    0.08    --  108.03  30.00 -90.00  142
 18  ω    105.00 131.00   0.50    0.08    --  108.03 132.00 -26.00   52
 19  ω     74.00 173.00   0.50    0.08    --  108.03 125.00-180.00  198
 20  ω     73.00  98.00   0.50    0.06    --   46.65 132.00 -26.00   50
 21  ω     96.00 121.00   0.50    0.08    --  108.03 138.00 148.00   50
 22  ω     68.00  93.00   0.50    0.06    --   46.65 138.00 148.00   50
 23  ω     32.00 122.00   0.50    0.06    --   46.65  19.00 150.00  180
 24  ω    -70.00 -33.00   0.50    0.08    -- -105.00  61.00 -60.00   74
 25  ω    -71.00 -33.00   0.50    0.08    -- -105.00  61.00-150.00   76
 26  ω    -86.00 -60.00   0.50    0.08    -- -105.00 148.00  64.68   52
 27  ω   -128.00 -99.00   0.50    0.08    -- -105.00 148.00  64.68   58
 28  ω   -119.00 -71.00   0.50    0.08    -- -105.00 138.00 148.00   96
 29  ω    -97.00 -59.00   0.50    0.06    --  -46.65 138.00 148.00   76
 30  ω    -67.00 -42.00   0.50    0.08    -- -105.00  61.00  90.00   50
 31  ω    -96.00 -47.00   0.50    0.06    --  -46.65 132.00 -26.00   98
 32  ω   -106.00 -70.00   0.50    0.08    -- -105.00 132.00 -26.00   72
 33  ω   -106.00 -63.00   0.50    0.08    -- -105.00 125.00 -60.00   86
 34  ω   -108.00 -73.00   0.50    0.08    -- -105.00 109.00 -76.87   70
 35  ω   -174.00 -93.00   0.50    0.08    -- -105.00 -15.00  60.00  162
 36  ω   -175.00 -92.00   0.50    0.08    -- -105.00 -45.00 150.00  166
 37  ω   -119.00 -24.00   0.50    0.06    --  -46.65 -77.00  90.00  190
 38  ω    -94.00 -68.00   0.50    0.06    --  -46.65-138.00  87.00   52
 39  ω   -121.00 -68.00   0.50    0.08    -- -105.00-138.00  87.00  106
 40  ω   -175.00-105.00   0.50    0.08    -- -105.00 -95.00  30.00  140
 41  ω   -117.00 -69.00   0.50    0.06    --  -46.65-132.00 -96.00   96
 42  ω   -146.00-121.00   0.50    0.08    -- -105.00-132.00 -96.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1312826000
_diffrn_orient_matrix_UB_12      0.0129418000
_diffrn_orient_matrix_UB_13      -0.0524284000
_diffrn_orient_matrix_UB_21      0.0911239000
_diffrn_orient_matrix_UB_22      0.0466588000
_diffrn_orient_matrix_UB_23      0.0944216000
_diffrn_orient_matrix_UB_31      0.0307911000
_diffrn_orient_matrix_UB_32      -0.1226316000
_diffrn_orient_matrix_UB_33      0.0023655000
_diffrn_oxdiff_digest_hkl        
;
0131e728754106637bfd245a67338c7f4c04a0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3883
_reflns_number_total             6623
_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       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.013
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C28A \\sim N1-C28B
 with sigma of 0.02
 Mn1-Br4B \\sim Mn1-Br4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Br4B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Br4B, Br4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C23B)=Sof(C24B)=Sof(C25B)=Sof(C20B)=Sof(C21B)=Sof(C22B)=1-FVAR(1)
 Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=Sof(C25)=Sof(H25)=FVAR(1)
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(C28A)=Sof(H28B)=Sof(H28A)=Sof(H28C)=FVAR(2)
 Sof(Br4A)=1-FVAR(3)
 Sof(Br4B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C29(H29A,H29B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
6.c Fitted hexagon refined as free rotating group:
 C23B(C24B,C25B,C20B,C21B,C22B)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C28A(H28B,H28A,H28C), C28B(H28D,
 H28E,H28F)
;
_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 0.52313(13) 0.92230(15) 0.29924(8) 0.1097(5) Uani 1 1 d . . . . .
Br2 Br 0.74058(12) 0.84923(9) 0.07615(8) 0.0841(4) Uani 1 1 d . . . . .
Br3 Br 0.94966(10) 0.97225(10) 0.33407(8) 0.0856(4) Uani 1 1 d . . . . .
Br4B Br 0.7172(12) 1.1794(4) 0.2129(3) 0.1114(17) Uani 0.79(2) 1 d D U P A 1
Br4A Br 0.7631(16) 1.1893(10) 0.2224(12) 0.120(6) Uani 0.21(2) 1 d D . P A 2
Mn1 Mn 0.73730(14) 0.98469(11) 0.23092(9) 0.0615(4) Uani 1 1 d D . . . .
P1 P 0.3512(2) 0.24877(15) 0.48868(13) 0.0517(4) Uani 1 1 d . . . . .
N1 N 0.2132(8) 0.8749(9) 0.0862(5) 0.087(2) Uani 1 1 d D . . . .
C1 C 0.2647(8) 0.3417(6) 0.5736(5) 0.0536(16) Uani 1 1 d . . . . .
C2 C 0.2357(11) 0.3096(8) 0.6562(7) 0.079(2) Uani 1 1 d . . . . .
H2 H 0.254655 0.237646 0.663569 0.095 Uiso 1 1 calc R U . . .
C3 C 0.1796(13) 0.3834(10) 0.7261(7) 0.094(3) Uani 1 1 d . . . . .
H3 H 0.161510 0.362179 0.781092 0.113 Uiso 1 1 calc R U . . .
C4 C 0.1503(13) 0.4892(10) 0.7141(8) 0.098(3) Uani 1 1 d . . . . .
H4 H 0.112786 0.539497 0.761706 0.117 Uiso 1 1 calc R U . . .
C5 C 0.1759(12) 0.5223(8) 0.6321(8) 0.087(3) Uani 1 1 d . . . . .
H5 H 0.155483 0.593776 0.624313 0.104 Uiso 1 1 calc R U . . .
C6 C 0.2312(11) 0.4480(8) 0.5638(7) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.247125 0.469151 0.508514 0.091 Uiso 1 1 calc R U . . .
C7 C 0.3114(9) 0.2784(6) 0.3753(5) 0.0581(17) Uani 1 1 d . . . . .
C8 C 0.1728(10) 0.2625(7) 0.3367(6) 0.066(2) Uani 1 1 d . . . . .
H8 H 0.102502 0.241298 0.371356 0.079 Uiso 1 1 calc R U . . .
C9 C 0.1358(12) 0.2768(8) 0.2495(7) 0.079(2) Uani 1 1 d . . . . .
H9 H 0.041669 0.267814 0.224964 0.095 Uiso 1 1 calc R U . . .
C10 C 0.2422(17) 0.3051(11) 0.1987(8) 0.104(4) Uani 1 1 d . . . . .
H10 H 0.219211 0.315223 0.138843 0.125 Uiso 1 1 calc R U . . .
C11 C 0.3774(17) 0.3184(13) 0.2336(8) 0.120(5) Uani 1 1 d . . . . .
H11 H 0.446135 0.337587 0.197063 0.144 Uiso 1 1 calc R U . . .
C12 C 0.4204(12) 0.3042(9) 0.3246(7) 0.085(3) Uani 1 1 d . . . . .
H12 H 0.514896 0.311754 0.348304 0.102 Uiso 1 1 calc R U . . .
C13 C 0.5370(8) 0.2730(6) 0.5248(5) 0.0563(17) Uani 1 1 d . . . . .
C14 C 0.6257(11) 0.1958(8) 0.4803(8) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.589180 0.134903 0.430694 0.101 Uiso 1 1 calc R U . . .
C15 C 0.7677(11) 0.2102(10) 0.5105(10) 0.099(4) Uani 1 1 d . . . . .
H15 H 0.827528 0.160715 0.479154 0.119 Uiso 1 1 calc R U . . .
C16 C 0.8231(11) 0.2982(11) 0.5876(10) 0.098(3) Uani 1 1 d . . . . .
H16 H 0.917721 0.304869 0.610735 0.118 Uiso 1 1 calc R U . . .
C17 C 0.7338(11) 0.3743(10) 0.6281(7) 0.088(3) Uani 1 1 d . . . . .
H17 H 0.769993 0.435883 0.677196 0.106 Uiso 1 1 calc R U . . .
C18 C 0.5926(9) 0.3618(7) 0.5980(6) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.534193 0.413977 0.627479 0.079 Uiso 1 1 calc R U . . .
C19 C 0.2883(10) 0.1012(6) 0.4785(5) 0.0623(19) Uani 1 1 d . . . . .
H19A H 0.302675 0.083732 0.538666 0.093 Uiso 1 1 calc R U . . .
H19B H 0.339342 0.052587 0.434557 0.093 Uiso 1 1 calc R U . . .
H19C H 0.189400 0.088790 0.457016 0.093 Uiso 1 1 calc R U . . .
C20 C 0.3865(14) 0.6907(12) 0.0438(11) 0.058(3) Uani 0.528(8) 1 d . . P B 2
C21 C 0.4326(19) 0.6473(14) 0.1226(12) 0.069(4) Uani 0.528(8) 1 d . . P B 2
H21 H 0.454423 0.698261 0.180892 0.083 Uiso 0.528(8) 1 calc R U P B 2
C22 C 0.445(2) 0.5386(15) 0.1156(14) 0.084(5) Uani 0.528(8) 1 d . . P B 2
H22 H 0.474413 0.513160 0.168133 0.100 Uiso 0.528(8) 1 calc R U P B 2
C23 C 0.4121(19) 0.4585(17) 0.0252(17) 0.089(6) Uani 0.528(8) 1 d . . P B 2
H23 H 0.418232 0.380491 0.018047 0.107 Uiso 0.528(8) 1 calc R U P B 2
C23B C 0.1054(13) 0.4566(7) -0.0174(8) 0.068(5) Uani 0.472(8) 1 d G . P B 1
C24B C 0.2380(11) 0.5028(8) 0.0275(9) 0.083(7) Uani 0.472(8) 1 d G . P B 1
C25B C 0.2582(9) 0.6158(9) 0.0794(9) 0.071(5) Uani 0.472(8) 1 d G . P B 1
C20B C 0.1457(10) 0.6826(6) 0.0863(7) 0.054(4) Uani 0.472(8) 1 d G . P B 1
C21B C 0.0131(9) 0.6365(8) 0.0414(8) 0.058(4) Uani 0.472(8) 1 d G . P B 1
C22B C -0.0070(10) 0.5235(9) -0.0105(9) 0.079(6) Uani 0.472(8) 1 d G U P B 1
C24 C 0.3719(17) 0.5021(17) -0.0484(13) 0.078(5) Uani 0.528(8) 1 d . U P B 2
H24 H 0.352850 0.453155 -0.107776 0.094 Uiso 0.528(8) 1 calc R U P B 2
C25 C 0.3585(17) 0.6183(15) -0.0375(12) 0.068(4) Uani 0.528(8) 1 d . . P B 2
H25 H 0.328896 0.644835 -0.089489 0.082 Uiso 0.528(8) 1 calc R U P B 2
C26 C 0.3565(13) 0.8383(13) 0.0516(9) 0.117(4) Uani 1 1 d . U . . .
H26A H 0.432353 0.886608 0.093693 0.141 Uiso 1 1 calc R U . B 2
H26B H 0.362535 0.853316 -0.009854 0.141 Uiso 1 1 calc R U . B 2
C27 C 0.2279(15) 0.9922(12) 0.1305(13) 0.128(5) Uani 1 1 d . . . . .
H27A H 0.136538 1.017076 0.142007 0.191 Uiso 1 1 calc R U . . .
H27B H 0.271306 1.034616 0.090786 0.191 Uiso 1 1 calc R U . . .
H27C H 0.286051 1.005140 0.188969 0.191 Uiso 1 1 calc R U . . .
C28A C 0.0971(18) 0.887(2) 0.0105(15) 0.086(7) Uani 0.58(4) 1 d D U P C 1
H28B H 0.125932 0.950964 -0.014778 0.129 Uiso 0.58(4) 1 calc R U P C 1
H28A H 0.010381 0.900165 0.038194 0.129 Uiso 0.58(4) 1 calc R U P C 1
H28C H 0.083161 0.818579 -0.038867 0.129 Uiso 0.58(4) 1 calc R U P C 1
C28B C 0.1208(17) 0.807(3) -0.0016(12) 0.066(9) Uani 0.42(4) 1 d D . P C 2
H28D H 0.099600 0.729808 0.003209 0.099 Uiso 0.42(4) 1 calc R U P C 2
H28E H 0.170244 0.807206 -0.055750 0.099 Uiso 0.42(4) 1 calc R U P C 2
H28F H 0.034526 0.841832 -0.007365 0.099 Uiso 0.42(4) 1 calc R U P C 2
C29 C 0.1736(11) 0.8067(8) 0.1533(8) 0.081(3) Uani 1 1 d . . . . .
H29A H 0.089310 0.830563 0.181727 0.098 Uiso 1 1 calc R U . B 1
H29B H 0.249830 0.811417 0.202081 0.098 Uiso 1 1 calc R U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.4904(19) . ?
Br2 Mn1 2.4823(17) . ?
Br3 Mn1 2.4707(17) . ?
Br4B Mn1 2.449(3) . ?
Br4A Mn1 2.498(11) . ?
P1 C1 1.779(8) . ?
P1 C7 1.808(8) . ?
P1 C13 1.792(8) . ?
P1 C19 1.803(7) . ?
N1 C26 1.559(15) . ?
N1 C27 1.406(17) . ?
N1 C28A 1.550(17) . ?
N1 C28B 1.526(17) . ?
N1 C29 1.480(12) . ?
C1 C2 1.404(11) . ?
C1 C6 1.384(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.355(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(12) . ?
C7 C12 1.386(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.333(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.425(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(12) . ?
C13 C18 1.369(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(13) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.43(2) . ?
C20 C25 1.30(2) . ?
C20 C26 1.81(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.31(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.45(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.35(3) . ?
C23B C24B 1.3900 . ?
C23B C21B 1.49(2) 2_565 ?
C23B C22B 1.3900 . ?
C23B C22B 1.08(2) 2_565 ?
C24B C25B 1.3900 . ?
C25B C20B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B C29 1.579(13) . ?
C21B C22B 1.3900 . ?
C21B C22B 1.874(18) 2_565 ?
C22B C22B 0.72(2) 2_565 ?
C24 H24 0.9300 . ?
C24 C25 1.39(3) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Br4A 115.9(4) . . ?
Br2 Mn1 Br1 106.81(7) . . ?
Br2 Mn1 Br4A 112.9(4) . . ?
Br3 Mn1 Br1 109.11(6) . . ?
Br3 Mn1 Br2 109.31(6) . . ?
Br3 Mn1 Br4A 102.6(4) . . ?
Br4B Mn1 Br1 108.2(2) . . ?
Br4B Mn1 Br2 110.83(10) . . ?
Br4B Mn1 Br3 112.4(3) . . ?
C1 P1 C7 109.2(4) . . ?
C1 P1 C13 107.8(4) . . ?
C1 P1 C19 110.9(4) . . ?
C13 P1 C7 111.3(4) . . ?
C13 P1 C19 110.3(4) . . ?
C19 P1 C7 107.2(4) . . ?
C27 N1 C26 109.9(9) . . ?
C27 N1 C28A 93.5(14) . . ?
C27 N1 C28B 131.0(15) . . ?
C27 N1 C29 110.1(9) . . ?
C28A N1 C26 116.7(12) . . ?
C28B N1 C26 96.1(10) . . ?
C29 N1 C26 107.7(9) . . ?
C29 N1 C28A 117.9(10) . . ?
C29 N1 C28B 99.8(13) . . ?
C2 C1 P1 119.2(6) . . ?
C6 C1 P1 122.6(6) . . ?
C6 C1 C2 118.1(8) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(9) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(10) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(10) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(9) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 H6 118.8 . . ?
C5 C6 C1 122.3(9) . . ?
C5 C6 H6 118.8 . . ?
C8 C7 P1 118.6(6) . . ?
C8 C7 C12 121.2(8) . . ?
C12 C7 P1 119.9(7) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(8) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 117.9(10) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.3(10) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.5(11) . . ?
C12 C11 H11 118.8 . . ?
C7 C12 C11 115.2(10) . . ?
C7 C12 H12 122.4 . . ?
C11 C12 H12 122.4 . . ?
C14 C13 P1 118.9(7) . . ?
C18 C13 P1 121.6(6) . . ?
C18 C13 C14 119.4(8) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(10) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(9) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(10) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(10) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 120.4(8) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C26 123.9(13) . . ?
C25 C20 C21 117.9(15) . . ?
C25 C20 C26 118.0(13) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.4(17) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(18) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 121.5 . . ?
C24 C23 C22 117.0(17) . . ?
C24 C23 H23 121.5 . . ?
C24B C23B C21B 151.2(15) . 2_565 ?
C24B C23B C22B 120.0 . . ?
C22B C23B C24B 124.5(12) 2_565 . ?
C22B C23B C21B 63.2(12) 2_565 2_565 ?
C22B C23B C21B 81.1(13) . 2_565 ?
C22B C23B C22B 30.9(13) 2_565 . ?
C23B C24B C25B 120.0 . . ?
C20B C25B C24B 120.0 . . ?
C25B C20B C29 117.0(7) . . ?
C21B C20B C25B 120.0 . . ?
C21B C20B C29 122.8(7) . . ?
C23B C21B C22B 47.1(5) 2_565 2_565 ?
C20B C21B C23B 151.2(9) . 2_565 ?
C20B C21B C22B 120.0 . . ?
C20B C21B C22B 109.0(7) . 2_565 ?
C22B C21B C23B 43.8(9) . 2_565 ?
C22B C21B C22B 19.2(9) . 2_565 ?
C23B C22B C23B 149.1(13) 2_565 . ?
C23B C22B C21B 51.7(10) . 2_565 ?
C23B C22B C21B 73.0(9) 2_565 . ?
C23B C22B C21B 106.2(15) 2_565 2_565 ?
C21B C22B C23B 120.0 . . ?
C21B C22B C21B 160.9(12) . 2_565 ?
C22B C22B C23B 99(2) 2_565 2_565 ?
C22B C22B C23B 49.9(18) 2_565 . ?
C22B C22B C21B 121.7(19) 2_565 . ?
C22B C22B C21B 39.1(12) 2_565 2_565 ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(17) . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C24 121.5(17) . . ?
C20 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
N1 C26 C20 116.2(9) . . ?
N1 C26 H26A 108.2 . . ?
N1 C26 H26B 108.2 . . ?
C20 C26 H26A 108.2 . . ?
C20 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28A H28B 109.5 . . ?
N1 C28A H28A 109.5 . . ?
N1 C28A H28C 109.5 . . ?
H28B C28A H28A 109.5 . . ?
H28B C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
N1 C28B H28D 109.5 . . ?
N1 C28B H28E 109.5 . . ?
N1 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N1 C29 C20B 101.0(8) . . ?
N1 C29 H29A 111.6 . . ?
N1 C29 H29B 111.6 . . ?
C20B C29 H29A 111.6 . . ?
C20B C29 H29B 111.6 . . ?
H29A C29 H29B 109.4 . . ?

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 C1 C2 C3 174.7(9) . . . . ?
P1 C1 C6 C5 -174.5(8) . . . . ?
P1 C7 C8 C9 -176.2(7) . . . . ?
P1 C7 C12 C11 175.9(9) . . . . ?
P1 C13 C14 C15 -176.8(9) . . . . ?
P1 C13 C18 C17 175.8(8) . . . . ?
C1 P1 C7 C8 -61.9(7) . . . . ?
C1 P1 C7 C12 125.1(7) . . . . ?
C1 P1 C13 C14 167.6(7) . . . . ?
C1 P1 C13 C18 -8.8(8) . . . . ?
C1 C2 C3 C4 0.7(18) . . . . ?
C2 C1 C6 C5 2.1(15) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 -0.3(19) . . . . ?
C4 C5 C6 C1 -1.0(17) . . . . ?
C6 C1 C2 C3 -1.9(15) . . . . ?
C7 P1 C1 C2 156.7(7) . . . . ?
C7 P1 C1 C6 -26.8(9) . . . . ?
C7 P1 C13 C14 -72.6(7) . . . . ?
C7 P1 C13 C18 110.9(7) . . . . ?
C7 C8 C9 C10 1.7(14) . . . . ?
C8 C7 C12 C11 3.1(14) . . . . ?
C8 C9 C10 C11 -0.1(18) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C7 -2(2) . . . . ?
C12 C7 C8 C9 -3.4(13) . . . . ?
C13 P1 C1 C2 -82.2(8) . . . . ?
C13 P1 C1 C6 94.3(8) . . . . ?
C13 P1 C7 C8 179.1(6) . . . . ?
C13 P1 C7 C12 6.2(8) . . . . ?
C13 C14 C15 C16 2.8(18) . . . . ?
C14 C13 C18 C17 -0.6(14) . . . . ?
C14 C15 C16 C17 -4.5(19) . . . . ?
C15 C16 C17 C18 3.6(19) . . . . ?
C16 C17 C18 C13 -1.1(17) . . . . ?
C18 C13 C14 C15 -0.3(14) . . . . ?
C19 P1 C1 C2 38.7(8) . . . . ?
C19 P1 C1 C6 -144.8(8) . . . . ?
C19 P1 C7 C8 58.4(7) . . . . ?
C19 P1 C7 C12 -114.6(8) . . . . ?
C19 P1 C13 C14 46.3(8) . . . . ?
C19 P1 C13 C18 -130.1(7) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C21 C20 C25 C24 0(2) . . . . ?
C21 C20 C26 N1 -79.9(16) . . . . ?
C21 C22 C23 C24 1(3) . . . . ?
C22 C23 C24 C25 -2(3) . . . . ?
C23 C24 C25 C20 1(3) . . . . ?
C23B C24B C25B C20B 0.0 . . . . ?
C23B C21B C22B C23B -149.3(15) 2_565 . . . ?
C23B C21B C22B C21B -90(4) 2_565 . . 2_565 ?
C23B C21B C22B C22B -90(3) 2_565 . . 2_565 ?
C24B C23B C22B C23B -108(2) . . . 2_565 ?
C24B C23B C22B C21B 0.0 . . . . ?
C24B C23B C22B C21B -159.0(16) . . . 2_565 ?
C24B C23B C22B C22B -108(2) . . . 2_565 ?
C24B C25B C20B C21B 0.0 . . . . ?
C24B C25B C20B C29 175.0(9) . . . . ?
C25B C20B C21B C23B 47(2) . . . 2_565 ?
C25B C20B C21B C22B 0.0 . . . . ?
C25B C20B C21B C22B 17.3(9) . . . 2_565 ?
C25B C20B C29 N1 93.3(8) . . . . ?
C20B C21B C22B C23B 149.3(15) . . . 2_565 ?
C20B C21B C22B C23B 0.0 . . . . ?
C20B C21B C22B C21B 59(3) . . . 2_565 ?
C20B C21B C22B C22B 59(2) . . . 2_565 ?
C21B C23B C24B C25B -133(3) 2_565 . . . ?
C21B C23B C22B C23B 51.1(16) 2_565 . . 2_565 ?
C21B C23B C22B C21B 159.0(16) 2_565 . . . ?
C21B C23B C22B C22B 51.1(15) 2_565 . . 2_565 ?
C21B C20B C29 N1 -91.8(9) . . . . ?
C22B C23B C24B C25B -36.3(15) 2_565 . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C22B C23B C22B C23B 0.0(5) 2_565 . . 2_565 ?
C22B C23B C22B C21B -51.1(15) 2_565 . . 2_565 ?
C22B C23B C22B C21B 108(2) 2_565 . . . ?
C22B C21B C22B C23B -59(2) 2_565 . . . ?
C22B C21B C22B C23B 90(3) 2_565 . . 2_565 ?
C22B C21B C22B C21B 0.0(15) 2_565 . . 2_565 ?
C25 C20 C21 C22 -1(3) . . . . ?
C25 C20 C26 N1 96.8(15) . . . . ?
C26 N1 C29 C20B -66.6(10) . . . . ?
C26 C20 C21 C22 175.6(16) . . . . ?
C26 C20 C25 C24 -176.7(14) . . . . ?
C27 N1 C26 C20 152.2(11) . . . . ?
C27 N1 C29 C20B 173.6(9) . . . . ?
C28A N1 C29 C20B 68.1(16) . . . . ?
C28B N1 C26 C20 -70.1(16) . . . . ?
C29 N1 C26 C20 32.3(13) . . . . ?
C29 C20B C21B C23B -127.6(19) . . . 2_565 ?
C29 C20B C21B C22B -157.4(10) . . . 2_565 ?
C29 C20B C21B C22B -174.7(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.051
_oxdiff_exptl_absorpt_empirical_full_min 0.574
