# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2354948'
loop_
_audit_author_name
_audit_author_address
'Zhizhong zhang'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_formula_moiety         'Br4 Mn, 2(C16 H36 P)'
_chemical_formula_sum            'C32 H72 Br4 Mn P2'
_chemical_formula_weight         893.428
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.1677(7)
_cell_length_b                   16.3806(8)
_cell_length_c                   17.4132(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.325(2)
_cell_angle_gamma                90
_cell_volume                     4310.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    138.61
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.34
_exptl_absorpt_coefficient_mu    4.106
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0421
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             1835.418
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50696
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.34
_diffrn_ambient_temperature      138.61
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -22
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7183
_reflns_number_total             9907
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.1476
_refine_diff_density_min         -1.3705
_refine_diff_density_rms         0.1501
_refine_ls_d_res_high            0.7692
_refine_ls_d_res_low             8.7006
_refine_ls_extinction_coef       0.00063(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    105
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.0138
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+7.0532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1051
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Br1)=1-FVAR(1)
 Sof(Br04)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C008(H1,H), C009(H00a,H00b), C00A(H00c,H00d), C00B(H00e,H00f), C00C(H2,Ha),
 C00D(H00g,H00h), C00E(H3,Hb), C00F(H4,Hc), C00G(H5,Hd), C00H(H00i,H00j),
 C00I(H00k,H00l), C00J(H00m,H00n), C00K(H00o,H00p), C00L(H00q,H00r), C00N(H7,
 Hg), C00O(H00s,H00t), C00P(H8,Hh), C00Q(H9,Hi), C00R(H10,Hj), C00S(H11,Hk),
 C00T(H00u,H00v), C00W(H00z,Hn), C00X(H13,Ho), C00Z(H14,Hr)
3.b Idealised Me refined as rotating group:
 C00M(H6,He,Hf), C00U(H12,Hl,Hm), C00V(H00w,H00x,H00y), C00Y(H00,Hp,Hq),
 C010(H01a,H01b,H01c), C011(H01g,H01h,H01i), C012(H01d,H01e,H01f), C013(H01j,
 H01k,H01l)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Br01 Br 0.12978(3) 1.16237(2) 0.79474(3) 0.03703(11) Uani 1.000000 .
Br02 Br 0.25842(2) 0.94565(3) 0.83874(2) 0.03860(11) Uani 1.000000 .
Br03 Br 0.18007(3) 1.05431(3) 0.60708(2) 0.04056(11) Uani 1.000000 .
Br04 Br 0.38119(4) 1.16076(5) 0.81220(18) 0.0435(5) Uani 0.772(8) .
Mn05 Mn 0.23860(3) 1.08279(3) 0.76606(4) 0.03164(14) Uani 1.000000 .
P006 P 0.44405(6) 0.38317(6) 0.60689(6) 0.0289(2) Uani 1.000000 .
P007 P 0.03327(6) 1.06676(6) 0.33746(6) 0.0291(2) Uani 1.000000 .
C008 C 0.1383(2) 1.1188(2) 0.3791(2) 0.0292(8) Uani 1.000000 .
H1 H 0.1263(2) 1.1773(2) 0.3638(2) 0.0351(9) Uiso 1.000000 R
H H 0.1683(2) 1.1149(2) 0.4435(2) 0.0351(9) Uiso 1.000000 R
C009 C 0.4935(2) 0.3754(2) 0.7240(2) 0.0298(8) Uani 1.000000 .
H00a H 0.4551(2) 0.4036(2) 0.7436(2) 0.0357(9) Uiso 1.000000 R
H00b H 0.4965(2) 0.3171(2) 0.7402(2) 0.0357(9) Uiso 1.000000 R
C00A C 0.2817(2) 0.3379(2) 0.5999(3) 0.0346(8) Uani 1.000000 .
H00c H 0.3154(2) 0.3231(2) 0.6624(3) 0.0415(10) Uiso 1.000000 R
H00d H 0.2641(2) 0.3959(2) 0.5963(3) 0.0415(10) Uiso 1.000000 R
C00B C 0.4275(3) 0.4893(2) 0.5759(2) 0.0335(8) Uani 1.000000 .
H00e H 0.3851(3) 0.4930(2) 0.5128(2) 0.0403(10) Uiso 1.000000 R
H00f H 0.4844(3) 0.5125(2) 0.5849(2) 0.0403(10) Uiso 1.000000 R
C00C C 0.0421(2) 0.9716(2) 0.3926(3) 0.0336(8) Uani 1.000000 .
H2 H -0.0157(2) 0.9435(2) 0.3624(3) 0.0403(10) Uiso 1.000000 R
Ha H 0.0532(2) 0.9840(2) 0.4526(3) 0.0403(10) Uiso 1.000000 R
C00D C 0.5159(3) 0.3401(2) 0.5685(3) 0.0345(8) Uani 1.000000 .
H00g H 0.5713(3) 0.3723(2) 0.5928(3) 0.0414(10) Uiso 1.000000 R
H00h H 0.4869(3) 0.3450(2) 0.5042(3) 0.0414(10) Uiso 1.000000 R
C00E C -0.0397(2) 1.1289(2) 0.3612(3) 0.0346(8) Uani 1.000000 .
H3 H -0.0138(2) 1.1333(2) 0.4253(3) 0.0415(10) Uiso 1.000000 R
Hb H -0.0967(2) 1.0996(2) 0.3397(3) 0.0415(10) Uiso 1.000000 R
C00F C 0.1131(2) 0.9127(2) 0.3987(2) 0.0331(8) Uani 1.000000 .
H4 H 0.1044(2) 0.9008(2) 0.3394(2) 0.0397(10) Uiso 1.000000 R
Hc H 0.1720(2) 0.9384(2) 0.4325(2) 0.0397(10) Uiso 1.000000 R
C00G C 0.2034(2) 1.0891(2) 0.3480(2) 0.0355(9) Uani 1.000000 .
H5 H 0.2166(2) 1.0306(2) 0.3628(2) 0.0426(10) Uiso 1.000000 R
Hd H 0.1757(2) 1.0945(2) 0.2837(2) 0.0426(10) Uiso 1.000000 R
C00H C 0.3927(3) 0.5413(2) 0.6263(2) 0.0329(8) Uani 1.000000 .
H00i H 0.4369(3) 0.5412(2) 0.6889(2) 0.0394(10) Uiso 1.000000 R
H00j H 0.3377(3) 0.5163(2) 0.6207(2) 0.0394(10) Uiso 1.000000 R
C00I C 0.3737(2) 0.6288(2) 0.5942(2) 0.0335(8) Uani 1.000000 .
H00k H 0.4259(2) 0.6517(2) 0.5918(2) 0.0402(10) Uiso 1.000000 R
H00l H 0.3231(2) 0.6298(2) 0.5344(2) 0.0402(10) Uiso 1.000000 R
C00J C 0.5870(2) 0.4122(2) 0.7719(2) 0.0339(8) Uani 1.000000 .
H00m H 0.5877(2) 0.4647(2) 0.7440(2) 0.0406(10) Uiso 1.000000 R
H00n H 0.6292(2) 0.3749(2) 0.7660(2) 0.0406(10) Uiso 1.000000 R
C00K C 0.5390(3) 0.2503(2) 0.5936(3) 0.0403(10) Uani 1.000000 .
H00o H 0.5628(3) 0.2443(2) 0.6574(3) 0.0483(11) Uiso 1.000000 R
H00p H 0.4844(3) 0.2171(2) 0.5645(3) 0.0483(11) Uiso 1.000000 R
C00L C 0.3408(3) 0.3276(3) 0.5574(3) 0.0408(10) Uani 1.000000 .
H00q H 0.3069(3) 0.3447(3) 0.4956(3) 0.0490(12) Uiso 1.000000 R
H00r H 0.3543(3) 0.2688(3) 0.5578(3) 0.0490(12) Uiso 1.000000 R
C00M C -0.1260(3) 1.0202(3) 0.0268(2) 0.0401(9) Uani 1.000000 .
H6 H -0.1369(11) 1.0061(14) -0.0322(7) 0.0601(14) Uiso 1.000000 GR
He H -0.1162(7) 0.9701(8) 0.0610(10) 0.0601(14) Uiso 1.000000 GR
Hf H -0.1773(4) 1.0494(7) 0.0235(16) 0.0601(14) Uiso 1.000000 GR
C00N C 0.1101(3) 0.8336(2) 0.4427(3) 0.0396(9) Uani 1.000000 .
H7 H 0.1160(3) 0.8461(2) 0.5008(3) 0.0475(11) Uiso 1.000000 R
Hg H 0.0519(3) 0.8071(2) 0.4075(3) 0.0475(11) Uiso 1.000000 R
C00O C 0.1991(3) 0.2852(3) 0.5564(3) 0.0415(10) Uani 1.000000 .
H00s H 0.2168(3) 0.2273(3) 0.5589(3) 0.0498(12) Uiso 1.000000 R
H00t H 0.1648(3) 0.3008(3) 0.4942(3) 0.0498(12) Uiso 1.000000 R
C00P C -0.1111(3) 1.2647(2) 0.3565(3) 0.0423(10) Uani 1.000000 .
H8 H -0.1694(3) 1.2386(2) 0.3376(3) 0.0508(12) Uiso 1.000000 R
Hh H -0.0792(3) 1.2648(2) 0.4211(3) 0.0508(12) Uiso 1.000000 R
C00Q C -0.0592(3) 1.2148(3) 0.3234(3) 0.0443(10) Uani 1.000000 .
H9 H -0.0931(3) 1.2113(3) 0.2590(3) 0.0531(12) Uiso 1.000000 R
Hi H -0.0026(3) 1.2428(3) 0.3387(3) 0.0531(12) Uiso 1.000000 R
C00R C 0.2888(2) 1.1374(2) 0.3896(3) 0.0385(9) Uani 1.000000 .
H10 H 0.3152(2) 1.1334(2) 0.4539(3) 0.0462(11) Uiso 1.000000 R
Hj H 0.2754(2) 1.1957(2) 0.3735(3) 0.0462(11) Uiso 1.000000 R
C00S C -0.0096(3) 1.0399(3) 0.2238(2) 0.0409(9) Uani 1.000000 .
H11 H -0.0651(3) 1.0088(3) 0.2055(2) 0.0490(11) Uiso 1.000000 R
Hk H 0.0333(3) 1.0027(3) 0.2191(2) 0.0490(11) Uiso 1.000000 R
C00T C 0.6172(3) 0.4268(3) 0.8686(2) 0.0430(10) Uani 1.000000 .
H00u H 0.6030(3) 0.3780(3) 0.8931(2) 0.0516(12) Uiso 1.000000 R
H00v H 0.6823(3) 0.4338(3) 0.8996(2) 0.0516(12) Uiso 1.000000 R
C00U C 0.1828(3) 0.7748(3) 0.4533(3) 0.0445(10) Uani 1.000000 .
H12 H 0.1768(12) 0.7617(14) 0.3959(3) 0.0668(15) Uiso 1.000000 GR
Hl H 0.2406(3) 0.8002(7) 0.4895(16) 0.0668(15) Uiso 1.000000 GR
Hm H 0.1780(12) 0.7247(7) 0.4815(17) 0.0668(15) Uiso 1.000000 GR
C00V C 0.3523(3) 0.6810(3) 0.6532(3) 0.0515(12) Uani 1.000000 .
H00w H 0.339(2) 0.7367(5) 0.6300(11) 0.0772(17) Uiso 1.000000 GR
H00x H 0.3009(13) 0.6582(11) 0.6560(16) 0.0772(17) Uiso 1.000000 GR
H00y H 0.4032(8) 0.6820(16) 0.7118(6) 0.0772(17) Uiso 1.000000 GR
C00W C 0.6062(3) 0.2184(2) 0.5681(3) 0.0450(10) Uani 1.000000 .
H00z H 0.5822(3) 0.2240(2) 0.5042(3) 0.0540(12) Uiso 1.000000 R
Hn H 0.6606(3) 0.2519(2) 0.5968(3) 0.0540(12) Uiso 1.000000 R
C00X C -0.0444(3) 1.0744(3) 0.0704(2) 0.0438(10) Uani 1.000000 .
H13 H 0.0081(3) 1.0427(3) 0.0787(2) 0.0525(12) Uiso 1.000000 R
Ho H -0.0512(3) 1.1209(3) 0.0313(2) 0.0525(12) Uiso 1.000000 R
C00Y C 0.6297(3) 0.1294(3) 0.5935(3) 0.0503(11) Uani 1.000000 .
H00 H 0.5762(5) 0.0959(4) 0.5649(16) 0.0754(17) Uiso 1.000000 GR
Hp H 0.6727(15) 0.1112(6) 0.5751(18) 0.0754(17) Uiso 1.000000 GR
Hq H 0.6555(19) 0.1238(4) 0.6569(4) 0.0754(17) Uiso 1.000000 GR
C00Z C -0.0285(3) 1.1081(3) 0.1605(3) 0.0429(10) Uani 1.000000 .
H14 H -0.0816(3) 1.1383(3) 0.1530(3) 0.0514(12) Uiso 1.000000 R
Hr H 0.0221(3) 1.1465(3) 0.1835(3) 0.0514(12) Uiso 1.000000 R
C010 C 0.1410(3) 0.2938(3) 0.5994(3) 0.0525(12) Uani 1.000000 .
H01a H 0.0889(11) 0.2585(15) 0.5696(13) 0.0788(18) Uiso 1.000000 GR
H01b H 0.1744(7) 0.2776(18) 0.6608(6) 0.0788(18) Uiso 1.000000 GR
H01c H 0.1219(17) 0.3507(5) 0.5957(18) 0.0788(18) Uiso 1.000000 GR
C011 C 0.3560(3) 1.1078(3) 0.3620(3) 0.0484(11) Uani 1.000000 .
H01g H 0.3308(8) 1.1129(17) 0.2986(4) 0.0726(16) Uiso 1.000000 GR
H01h H 0.4098(8) 1.1410(12) 0.3907(15) 0.0726(16) Uiso 1.000000 GR
H01i H 0.3706(15) 1.0506(6) 0.3790(18) 0.0726(16) Uiso 1.000000 GR
C012 C 0.5744(3) 0.5013(3) 0.8851(3) 0.0586(13) Uani 1.000000 .
H01d H 0.5100(4) 0.4943(9) 0.8555(18) 0.0880(19) Uiso 1.000000 GR
H01e H 0.5960(17) 0.5075(12) 0.9479(3) 0.0880(19) Uiso 1.000000 GR
H01f H 0.5896(18) 0.5501(4) 0.8624(19) 0.0880(19) Uiso 1.000000 GR
C013 C -0.1255(4) 1.3524(3) 0.3241(3) 0.0565(13) Uani 1.000000 .
H01j H -0.1617(18) 1.3531(3) 0.2605(4) 0.0847(19) Uiso 1.000000 GR
H01k H -0.156(2) 1.3827(6) 0.3507(17) 0.0847(19) Uiso 1.000000 GR
H01l H -0.0682(4) 1.3780(7) 0.3404(18) 0.0847(19) Uiso 1.000000 GR
Br1 Br 0.37871(16) 1.1533(2) 0.8527(6) 0.0486(14) Uani 0.228(8) .


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
Br01 Mn05 2.5149(7) . ?
Br02 Mn05 2.5210(7) . ?
Br03 Mn05 2.5002(7) . ?
Br04 Mn05 2.5304(11) . ?
Br04 Br1 0.736(8) . ?
Mn05 Br1 2.439(2) . ?
P006 C009 1.803(4) . ?
P006 C00B 1.802(4) . ?
P006 C00D 1.802(3) . ?
P006 C00L 1.807(4) . ?
P007 C008 1.807(4) . ?
P007 C00C 1.799(4) . ?
P007 C00E 1.807(4) . ?
P007 C00S 1.808(4) . ?
C008 H1 0.9900 . ?
C008 H 0.9900 . ?
C008 C00G 1.534(5) . ?
C009 H00a 0.9900 . ?
C009 H00b 0.9900 . ?
C009 C00J 1.538(5) . ?
C00A H00c 0.9900 . ?
C00A H00d 0.9900 . ?
C00A C00L 1.524(5) . ?
C00A C00O 1.520(5) . ?
C00B H00e 0.9900 . ?
C00B H00f 0.9900 . ?
C00B C00H 1.533(5) . ?
C00C H2 0.9900 . ?
C00C Ha 0.9900 . ?
C00C C00F 1.518(5) . ?
C00D H00g 0.9900 . ?
C00D H00h 0.9900 . ?
C00D C00K 1.532(5) . ?
C00E H3 0.9900 . ?
C00E Hb 0.9900 . ?
C00E C00Q 1.522(5) . ?
C00F H4 0.9900 . ?
C00F Hc 0.9900 . ?
C00F C00N 1.519(5) . ?
C00G H5 0.9900 . ?
C00G Hd 0.9900 . ?
C00G C00R 1.515(5) . ?
C00H H00i 0.9900 . ?
C00H H00j 0.9900 . ?
C00H C00I 1.517(5) . ?
C00I H00k 0.9900 . ?
C00I H00l 0.9900 . ?
C00I C00V 1.510(5) . ?
C00J H00m 0.9900 . ?
C00J H00n 0.9900 . ?
C00J C00T 1.527(5) . ?
C00K H00o 0.9900 . ?
C00K H00p 0.9900 . ?
C00K C00W 1.514(5) . ?
C00L H00q 0.9900 . ?
C00L H00r 0.9900 . ?
C00M H6 0.9800 . ?
C00M He 0.9800 . ?
C00M Hf 0.9800 . ?
C00M C00X 1.522(5) . ?
C00N H7 0.9900 . ?
C00N Hg 0.9900 . ?
C00N C00U 1.516(5) . ?
C00O H00s 0.9900 . ?
C00O H00t 0.9900 . ?
C00O C010 1.512(5) . ?
C00P H8 0.9900 . ?
C00P Hh 0.9900 . ?
C00P C00Q 1.511(5) . ?
C00P C013 1.520(6) . ?
C00Q H9 0.9900 . ?
C00Q Hi 0.9900 . ?
C00R H10 0.9900 . ?
C00R Hj 0.9900 . ?
C00R C011 1.524(5) . ?
C00S H11 0.9900 . ?
C00S Hk 0.9900 . ?
C00S C00Z 1.493(6) . ?
C00T H00u 0.9900 . ?
C00T H00v 0.9900 . ?
C00T C012 1.521(6) . ?
C00U H12 0.9800 . ?
C00U Hl 0.9800 . ?
C00U Hm 0.9800 . ?
C00V H00w 0.9800 . ?
C00V H00x 0.9800 . ?
C00V H00y 0.9800 . ?
C00W H00z 0.9900 . ?
C00W Hn 0.9900 . ?
C00W C00Y 1.521(6) . ?
C00X H13 0.9900 . ?
C00X Ho 0.9900 . ?
C00X C00Z 1.560(5) . ?
C00Y H00 0.9800 . ?
C00Y Hp 0.9800 . ?
C00Y Hq 0.9800 . ?
C00Z H14 0.9900 . ?
C00Z Hr 0.9900 . ?
C010 H01a 0.9800 . ?
C010 H01b 0.9800 . ?
C010 H01c 0.9800 . ?
C011 H01g 0.9800 . ?
C011 H01h 0.9800 . ?
C011 H01i 0.9800 . ?
C012 H01d 0.9800 . ?
C012 H01e 0.9800 . ?
C012 H01f 0.9800 . ?
C013 H01j 0.9800 . ?
C013 H01k 0.9800 . ?
C013 H01l 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 Br04 Mn05 74.5(2) . . ?
Br02 Mn05 Br01 107.35(2) . . ?
Br03 Mn05 Br01 111.74(2) . . ?
Br03 Mn05 Br02 106.10(2) . . ?
Br04 Mn05 Br01 111.91(4) . . ?
Br04 Mn05 Br02 114.24(4) . . ?
Br04 Mn05 Br03 105.41(7) . . ?
Br1 Mn05 Br01 103.86(14) . . ?
Br1 Mn05 Br02 104.64(17) . . ?
Br1 Mn05 Br03 122.2(3) . . ?
Br1 Mn05 Br04 16.90(19) . . ?
C00B P006 C009 109.27(17) . . ?
C00D P006 C009 110.69(18) . . ?
C00D P006 C00B 107.75(17) . . ?
C00L P006 C009 109.43(18) . . ?
C00L P006 C00B 111.3(2) . . ?
C00L P006 C00D 108.37(18) . . ?
C00C P007 C008 112.27(17) . . ?
C00E P007 C008 108.15(18) . . ?
C00E P007 C00C 104.97(17) . . ?
C00S P007 C008 111.36(18) . . ?
C00S P007 C00C 105.11(19) . . ?
C00S P007 C00E 114.86(19) . . ?
H1 C008 P007 107.88(11) . . ?
H C008 P007 107.88(11) . . ?
H C008 H1 107.2 . . ?
C00G C008 P007 117.7(3) . . ?
C00G C008 H1 107.9(2) . . ?
C00G C008 H 107.9(2) . . ?
H00a C009 P006 108.91(11) . . ?
H00b C009 P006 108.91(12) . . ?
H00b C009 H00a 107.7 . . ?
C00J C009 P006 113.3(2) . . ?
C00J C009 H00a 108.9(2) . . ?
C00J C009 H00b 108.91(19) . . ?
H00d C00A H00c 107.9 . . ?
C00L C00A H00c 109.2(2) . . ?
C00L C00A H00d 109.2(2) . . ?
C00O C00A H00c 109.2(2) . . ?
C00O C00A H00d 109.2(2) . . ?
C00O C00A C00L 111.9(3) . . ?
H00e C00B P006 108.66(12) . . ?
H00f C00B P006 108.66(12) . . ?
H00f C00B H00e 107.6 . . ?
C00H C00B P006 114.4(3) . . ?
C00H C00B H00e 108.7(2) . . ?
C00H C00B H00f 108.7(2) . . ?
H2 C00C P007 108.11(12) . . ?
Ha C00C P007 108.11(12) . . ?
Ha C00C H2 107.3 . . ?
C00F C00C P007 116.7(3) . . ?
C00F C00C H2 108.1(2) . . ?
C00F C00C Ha 108.1(2) . . ?
H00g C00D P006 108.85(13) . . ?
H00h C00D P006 108.85(13) . . ?
H00h C00D H00g 107.7 . . ?
C00K C00D P006 113.6(3) . . ?
C00K C00D H00g 108.8(2) . . ?
C00K C00D H00h 108.8(2) . . ?
H3 C00E P007 108.02(13) . . ?
Hb C00E P007 108.02(13) . . ?
Hb C00E H3 107.3 . . ?
C00Q C00E P007 117.1(3) . . ?
C00Q C00E H3 108.0(2) . . ?
C00Q C00E Hb 108.0(2) . . ?
H4 C00F C00C 109.4(2) . . ?
Hc C00F C00C 109.4(2) . . ?
Hc C00F H4 108.0 . . ?
C00N C00F C00C 111.1(3) . . ?
C00N C00F H4 109.4(2) . . ?
C00N C00F Hc 109.4(2) . . ?
H5 C00G C008 109.3(2) . . ?
Hd C00G C008 109.3(2) . . ?
Hd C00G H5 108.0 . . ?
C00R C00G C008 111.5(3) . . ?
C00R C00G H5 109.3(2) . . ?
C00R C00G Hd 109.3(2) . . ?
H00i C00H C00B 109.0(2) . . ?
H00j C00H C00B 109.0(2) . . ?
H00j C00H H00i 107.8 . . ?
C00I C00H C00B 112.8(3) . . ?
C00I C00H H00i 109.0(2) . . ?
C00I C00H H00j 109.0(2) . . ?
H00k C00I C00H 109.4(2) . . ?
H00l C00I C00H 109.4(2) . . ?
H00l C00I H00k 108.0 . . ?
C00V C00I C00H 111.3(3) . . ?
C00V C00I H00k 109.4(2) . . ?
C00V C00I H00l 109.4(2) . . ?
H00m C00J C009 109.12(19) . . ?
H00n C00J C009 109.1(2) . . ?
H00n C00J H00m 107.9 . . ?
C00T C00J C009 112.4(3) . . ?
C00T C00J H00m 109.1(2) . . ?
C00T C00J H00n 109.1(2) . . ?
H00o C00K C00D 109.2(2) . . ?
H00p C00K C00D 109.2(2) . . ?
H00p C00K H00o 107.9 . . ?
C00W C00K C00D 112.3(3) . . ?
C00W C00K H00o 109.2(2) . . ?
C00W C00K H00p 109.2(2) . . ?
C00A C00L P006 116.2(3) . . ?
H00q C00L P006 108.25(14) . . ?
H00q C00L C00A 108.2(2) . . ?
H00r C00L P006 108.25(14) . . ?
H00r C00L C00A 108.2(2) . . ?
H00r C00L H00q 107.4 . . ?
He C00M H6 109.5 . . ?
Hf C00M H6 109.5 . . ?
Hf C00M He 109.5 . . ?
C00X C00M H6 109.5 . . ?
C00X C00M He 109.5 . . ?
C00X C00M Hf 109.5 . . ?
H7 C00N C00F 109.1(2) . . ?
Hg C00N C00F 109.1(2) . . ?
Hg C00N H7 107.9 . . ?
C00U C00N C00F 112.4(3) . . ?
C00U C00N H7 109.1(2) . . ?
C00U C00N Hg 109.1(2) . . ?
H00s C00O C00A 109.1(2) . . ?
H00t C00O C00A 109.1(2) . . ?
H00t C00O H00s 107.9 . . ?
C010 C00O C00A 112.3(3) . . ?
C010 C00O H00s 109.1(2) . . ?
C010 C00O H00t 109.1(2) . . ?
Hh C00P H8 107.8 . . ?
C00Q C00P H8 109.0(2) . . ?
C00Q C00P Hh 109.0(2) . . ?
C013 C00P H8 109.0(3) . . ?
C013 C00P Hh 109.0(3) . . ?
C013 C00P C00Q 113.1(3) . . ?
C00P C00Q C00E 112.6(3) . . ?
H9 C00Q C00E 109.1(2) . . ?
H9 C00Q C00P 109.1(2) . . ?
Hi C00Q C00E 109.1(2) . . ?
Hi C00Q C00P 109.1(2) . . ?
Hi C00Q H9 107.8 . . ?
H10 C00R C00G 109.0(2) . . ?
Hj C00R C00G 109.0(2) . . ?
Hj C00R H10 107.8 . . ?
C011 C00R C00G 112.8(3) . . ?
C011 C00R H10 109.0(2) . . ?
C011 C00R Hj 109.0(2) . . ?
H11 C00S P007 107.96(13) . . ?
Hk C00S P007 107.96(13) . . ?
Hk C00S H11 107.2 . . ?
C00Z C00S P007 117.4(3) . . ?
C00Z C00S H11 108.0(2) . . ?
C00Z C00S Hk 108.0(2) . . ?
H00u C00T C00J 109.0(2) . . ?
H00v C00T C00J 109.0(2) . . ?
H00v C00T H00u 107.8 . . ?
C012 C00T C00J 113.0(3) . . ?
C012 C00T H00u 109.0(3) . . ?
C012 C00T H00v 109.0(2) . . ?
H12 C00U C00N 109.5 . . ?
Hl C00U C00N 109.5 . . ?
Hl C00U H12 109.5 . . ?
Hm C00U C00N 109.5 . . ?
Hm C00U H12 109.5 . . ?
Hm C00U Hl 109.5 . . ?
H00w C00V C00I 109.5 . . ?
H00x C00V C00I 109.5 . . ?
H00x C00V H00w 109.5 . . ?
H00y C00V C00I 109.5 . . ?
H00y C00V H00w 109.5 . . ?
H00y C00V H00x 109.5 . . ?
H00z C00W C00K 109.1(2) . . ?
Hn C00W C00K 109.1(2) . . ?
Hn C00W H00z 107.9 . . ?
C00Y C00W C00K 112.3(3) . . ?
C00Y C00W H00z 109.1(2) . . ?
C00Y C00W Hn 109.1(3) . . ?
H13 C00X C00M 109.0(2) . . ?
Ho C00X C00M 109.0(2) . . ?
Ho C00X H13 107.8 . . ?
C00Z C00X C00M 112.8(3) . . ?
C00Z C00X H13 109.0(2) . . ?
C00Z C00X Ho 109.0(2) . . ?
H00 C00Y C00W 109.5 . . ?
Hp C00Y C00W 109.5 . . ?
Hp C00Y H00 109.5 . . ?
Hq C00Y C00W 109.5 . . ?
Hq C00Y H00 109.5 . . ?
Hq C00Y Hp 109.5 . . ?
C00X C00Z C00S 110.6(3) . . ?
H14 C00Z C00S 109.5(2) . . ?
H14 C00Z C00X 109.5(2) . . ?
Hr C00Z C00S 109.5(2) . . ?
Hr C00Z C00X 109.5(2) . . ?
Hr C00Z H14 108.1 . . ?
H01a C010 C00O 109.5 . . ?
H01b C010 C00O 109.5 . . ?
H01b C010 H01a 109.5 . . ?
H01c C010 C00O 109.5 . . ?
H01c C010 H01a 109.5 . . ?
H01c C010 H01b 109.5 . . ?
H01g C011 C00R 109.5 . . ?
H01h C011 C00R 109.5 . . ?
H01h C011 H01g 109.5 . . ?
H01i C011 C00R 109.5 . . ?
H01i C011 H01g 109.5 . . ?
H01i C011 H01h 109.5 . . ?
H01d C012 C00T 109.5 . . ?
H01e C012 C00T 109.5 . . ?
H01e C012 H01d 109.5 . . ?
H01f C012 C00T 109.5 . . ?
H01f C012 H01d 109.5 . . ?
H01f C012 H01e 109.5 . . ?
H01j C013 C00P 109.5 . . ?
H01k C013 C00P 109.5 . . ?
H01k C013 H01j 109.5 . . ?
H01l C013 C00P 109.5 . . ?
H01l C013 H01j 109.5 . . ?
H01l C013 H01k 109.5 . . ?
Mn05 Br1 Br04 88.6(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C008 H1 Br01 0.9900 2.901(3) 3.850(4) 160.90(7) 4_585
C008 H Br03 0.9900 2.931(3) 3.833(3) 151.92(7) .
C00B H00e Br02 0.9900 2.945(4) 3.904(4) 163.24(7) 4_575
C00B H00f Br1 0.9900 3.097(5) 3.988(5) 150.38(17) 2_646
C00C H2 Br01 0.9900 3.040(4) 3.877(4) 143.06(7) 3_576
C00C H2 Br03 0.9900 3.110(4) 3.841(4) 131.81(7) 3_576
C00C Ha Br03 0.9900 2.784(4) 3.605(4) 140.77(7) .
C00D H00g Br02 0.9900 2.846(4) 3.830(4) 172.59(7) 2_646
C00D H00h Br04 0.9900 2.954(5) 3.934(5) 170.88(8) 4_575
C00D H00h Br1 0.9900 2.401(9) 3.360(9) 162.96(19) 4_575
C00E Hb Br02 0.9900 3.118(4) 3.912(4) 138.14(7) 3_576
C00I H00k Br04 0.9900 2.921(4) 3.759(4) 143.03(9) 2_646
C00I H00k Br1 0.9900 3.019(5) 3.919(5) 151.72(12) 2_646
C00L H00q Br1 0.9900 3.261(11) 3.929(11) 126.30(9) 4_575
C00O H00s Br03 0.9900 3.104(4) 3.932(4) 142.07(8) 1_545
C00R Hj Br1 0.9900 3.164(8) 3.936(5) 135.91(10) 4_585
C00S H11 Br01 0.9900 3.015(4) 3.835(4) 140.95(8) 3_576
C00S H11 Br02 0.9900 3.121(4) 3.882(4) 134.75(8) 3_576
C00T H00v Br03 0.9900 3.123(4) 3.905(4) 136.98(7) 2_646

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
P006 C009 C00J C00T 164.0(3) . . . . ?
P006 C00B C00H C00I -176.1(3) . . . . ?
P006 C00D C00K C00W -174.5(3) . . . . ?
P006 C00L C00A C00O -176.9(3) . . . . ?
P007 C008 C00G C00R -179.0(3) . . . . ?
P007 C00C C00F C00N -177.2(3) . . . . ?
P007 C00E C00Q C00P -172.7(3) . . . . ?
P007 C00S C00Z C00X 167.3(3) . . . . ?
C008 C00G C00R C011 178.4(3) . . . . ?
C009 C00J C00T C012 -76.0(4) . . . . ?
C00B C00H C00I C00V -171.8(3) . . . . ?
C00C C00F C00N C00U -177.5(3) . . . . ?
C00D C00K C00W C00Y 179.6(4) . . . . ?
C00E C00Q C00P C013 176.0(4) . . . . ?
C00M C00X C00Z C00S 64.0(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
