# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_p4444mnbr4_100k_0m
_database_code_depnum_ccdc_archive 'CCDC 2115615'
loop_
_audit_author_name
_audit_author_address
'Brando Adranno'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, 2(C16 H36 P)'
_chemical_formula_sum            'C32 H72 Br4 Mn P2'
_chemical_formula_weight         893.41
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1007(19)
_cell_length_b                   16.2849(18)
_cell_length_c                   17.357(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.394(3)
_cell_angle_gamma                90
_cell_volume                     4252.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    4.163
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1311 before and 0.0870 after correction. The Ratio of minimum to maximum transmission is 0.4649. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1836
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1576
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57042
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4988
_reflns_number_total             8654
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         8654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.024
_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)+(0.0509P)²+9.7894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C1(H1A,H1B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C15(H15A,H15B), C14(H14A,H14B), C13(H13A,H13B), C5(H5A,H5B), C6(H6A,
 H6B), C7(H7A,H7B), C19(H19A,H19B), C18(H18A,H18B), C17(H17A,H17B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C23(H23A,H23B), C22(H22A,H22B),
 C21(H21A,H21B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C),
 C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.25980(4) 0.55591(4) 0.83819(5) 0.03672(19) Uani 1 1 d . . . . .
Br2 Br 0.17635(4) 0.44742(4) 0.60536(4) 0.03711(18) Uani 1 1 d . . . . .
Br3 Br 0.38188(4) 0.34116(4) 0.81378(6) 0.0510(2) Uani 1 1 d . . . . .
Br4 Br 0.13329(4) 0.33814(4) 0.79780(5) 0.03508(18) Uani 1 1 d . . . . .
Mn1 Mn 0.23963(6) 0.41812(6) 0.76503(6) 0.0294(2) Uani 1 1 d . . . . .
P1 P 0.44218(10) 0.38181(10) 0.10596(11) 0.0284(4) Uani 1 1 d . . . . .
P2 P 0.03434(11) 0.43240(11) 0.33702(12) 0.0344(4) Uani 1 1 d . . . . .
C4 C 0.1404(5) 0.2930(4) 0.1026(5) 0.050(2) Uani 1 1 d . . . . .
H4A H 0.122564 0.350561 0.099919 0.076 Uiso 1 1 calc GR . . . .
H4B H 0.174621 0.276010 0.163967 0.076 Uiso 1 1 calc GR . . . .
H4C H 0.087349 0.258500 0.072983 0.076 Uiso 1 1 calc GR . . . .
C3 C 0.1971(4) 0.2837(4) 0.0579(5) 0.0388(17) Uani 1 1 d . . . . .
H3A H 0.162002 0.299861 -0.004350 0.047 Uiso 1 1 calc R . . . .
H3B H 0.214203 0.225358 0.059847 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2805(4) 0.3362(4) 0.1014(4) 0.0333(15) Uani 1 1 d . . . . .
H2A H 0.263295 0.394690 0.098194 0.040 Uiso 1 1 calc R . . . .
H2B H 0.314776 0.320980 0.163975 0.040 Uiso 1 1 calc R . . . .
C1 C 0.3387(4) 0.3256(4) 0.0581(4) 0.0362(16) Uani 1 1 d . . . . .
H1A H 0.303911 0.342307 -0.004042 0.043 Uiso 1 1 calc R . . . .
H1B H 0.352483 0.266471 0.058856 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4934(4) 0.3745(4) 0.2234(4) 0.0285(14) Uani 1 1 d . . . . .
H9A H 0.455480 0.403303 0.243692 0.034 Uiso 1 1 calc R . . . .
H9B H 0.496338 0.315991 0.240027 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5870(4) 0.4110(4) 0.2704(4) 0.0317(15) Uani 1 1 d . . . . .
H10A H 0.629109 0.372795 0.264869 0.038 Uiso 1 1 calc R . . . .
H10B H 0.587932 0.463368 0.241903 0.038 Uiso 1 1 calc R . . . .
C11 C 0.6172(4) 0.4265(4) 0.3669(4) 0.0389(17) Uani 1 1 d . . . . .
H11A H 0.601597 0.378200 0.391474 0.047 Uiso 1 1 calc R . . . .
H11B H 0.682760 0.432060 0.398202 0.047 Uiso 1 1 calc R . . . .
C12 C 0.5765(5) 0.5027(5) 0.3841(5) 0.052(2) Uani 1 1 d . . . . .
H12A H 0.591842 0.551003 0.360260 0.079 Uiso 1 1 calc GR . . . .
H12B H 0.599804 0.509630 0.447334 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.511772 0.496710 0.355767 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.3525(5) 0.6812(4) 0.1535(5) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.340610 0.737718 0.131336 0.077 Uiso 1 1 calc GR . . . .
H16B H 0.403769 0.680678 0.212310 0.077 Uiso 1 1 calc GR . . . .
H16C H 0.300281 0.659511 0.155976 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.3720(4) 0.6288(4) 0.0933(4) 0.0312(15) Uani 1 1 d . . . . .
H15A H 0.423646 0.651821 0.089460 0.037 Uiso 1 1 calc R . . . .
H15B H 0.320248 0.629616 0.033879 0.037 Uiso 1 1 calc R . . . .
C14 C 0.3920(4) 0.5411(4) 0.1256(4) 0.0322(15) Uani 1 1 d . . . . .
H14A H 0.337342 0.516164 0.121490 0.039 Uiso 1 1 calc R . . . .
H14B H 0.437422 0.541487 0.188170 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4251(4) 0.4879(4) 0.0753(4) 0.0318(15) Uani 1 1 d . . . . .
H13A H 0.481948 0.511043 0.083140 0.038 Uiso 1 1 calc R . . . .
H13B H 0.381720 0.491472 0.012242 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5134(4) 0.3387(3) 0.0675(5) 0.0303(15) Uani 1 1 d . . . . .
H5A H 0.484139 0.344222 0.002962 0.036 Uiso 1 1 calc R . . . .
H5B H 0.569142 0.370934 0.091967 0.036 Uiso 1 1 calc R . . . .
C6 C 0.5367(4) 0.2482(4) 0.0914(5) 0.0368(16) Uani 1 1 d . . . . .
H6A H 0.561260 0.241341 0.155483 0.044 Uiso 1 1 calc R . . . .
H6B H 0.481874 0.214727 0.062160 0.044 Uiso 1 1 calc R . . . .
C7 C 0.6037(4) 0.2173(4) 0.0645(5) 0.0413(18) Uani 1 1 d . . . . .
H7A H 0.658057 0.251405 0.092786 0.050 Uiso 1 1 calc R . . . .
H7B H 0.578598 0.222762 0.000311 0.050 Uiso 1 1 calc R . . . .
C8 C 0.6277(5) 0.1277(4) 0.0907(5) 0.0481(19) Uani 1 1 d . . . . .
H8A H 0.573777 0.094050 0.063730 0.072 Uiso 1 1 calc GR . . . .
H8B H 0.655497 0.122703 0.154567 0.072 Uiso 1 1 calc GR . . . .
H8C H 0.669413 0.108829 0.070611 0.072 Uiso 1 1 calc GR . . . .
C20 C -0.1274(4) 0.4812(4) 0.0270(5) 0.0422(17) Uani 1 1 d . . . . .
H20A H -0.141263 0.493120 -0.033485 0.063 Uiso 1 1 calc GR . . . .
H20B H -0.117673 0.532790 0.059404 0.063 Uiso 1 1 calc GR . . . .
H20C H -0.177217 0.451488 0.027156 0.063 Uiso 1 1 calc GR . . . .
C19 C -0.0445(5) 0.4291(5) 0.0701(5) 0.056(2) Uani 1 1 d . . . . .
H19A H 0.007408 0.462894 0.079539 0.067 Uiso 1 1 calc R . . . .
H19B H -0.049544 0.383427 0.030413 0.067 Uiso 1 1 calc R . . . .
C18 C -0.0281(5) 0.3919(4) 0.1624(6) 0.060(2) Uani 1 1 d . . . . .
H18A H -0.081465 0.361837 0.155194 0.071 Uiso 1 1 calc R . . . .
H18B H 0.022804 0.353357 0.185527 0.071 Uiso 1 1 calc R . . . .
C17 C -0.0097(5) 0.4595(5) 0.2215(5) 0.060(2) Uani 1 1 d . . . . .
H17A H -0.065322 0.491017 0.202774 0.072 Uiso 1 1 calc R . . . .
H17B H 0.033480 0.496201 0.215923 0.072 Uiso 1 1 calc R . . . .
C25 C -0.0372(4) 0.3693(4) 0.3627(5) 0.0390(17) Uani 1 1 d . . . . .
H25A H -0.009169 0.364167 0.427236 0.047 Uiso 1 1 calc R . . . .
H25B H -0.093979 0.399013 0.343255 0.047 Uiso 1 1 calc R . . . .
C26 C -0.0584(5) 0.2841(4) 0.3243(5) 0.0428(18) Uani 1 1 d . . . . .
H26A H -0.002343 0.255047 0.338542 0.051 Uiso 1 1 calc R . . . .
H26B H -0.093481 0.288138 0.259791 0.051 Uiso 1 1 calc R . . . .
C27 C -0.1103(5) 0.2347(4) 0.3586(5) 0.0434(18) Uani 1 1 d . . . . .
H27A H -0.076806 0.233448 0.423402 0.052 Uiso 1 1 calc R . . . .
H27B H -0.167886 0.262227 0.341517 0.052 Uiso 1 1 calc R . . . .
C28 C -0.1275(6) 0.1478(5) 0.3244(6) 0.065(2) Uani 1 1 d . . . . .
H28A H -0.161866 0.118684 0.347757 0.097 Uiso 1 1 calc GR . . . .
H28B H -0.070721 0.119563 0.342921 0.097 Uiso 1 1 calc GR . . . .
H28C H -0.161102 0.148591 0.260292 0.097 Uiso 1 1 calc GR . . . .
C24 C 0.1824(5) 0.7261(4) 0.4521(5) 0.0488(19) Uani 1 1 d . . . . .
H24A H 0.179859 0.736111 0.395259 0.073 Uiso 1 1 calc GR . . . .
H24B H 0.240236 0.702338 0.492526 0.073 Uiso 1 1 calc GR . . . .
H24C H 0.174394 0.778009 0.475963 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.1095(4) 0.6671(4) 0.4404(5) 0.0404(17) Uani 1 1 d . . . . .
H23A H 0.051125 0.693437 0.404023 0.048 Uiso 1 1 calc R . . . .
H23B H 0.114332 0.654842 0.498388 0.048 Uiso 1 1 calc R . . . .
C22 C 0.1142(4) 0.5879(4) 0.3976(5) 0.0360(16) Uani 1 1 d . . . . .
H22A H 0.173431 0.562636 0.432647 0.043 Uiso 1 1 calc R . . . .
H22B H 0.106562 0.599780 0.338533 0.043 Uiso 1 1 calc R . . . .
C21 C 0.0427(4) 0.5278(4) 0.3900(5) 0.0351(16) Uani 1 1 d . . . . .
H21A H -0.015518 0.555830 0.358516 0.042 Uiso 1 1 calc R . . . .
H21B H 0.052508 0.515932 0.449937 0.042 Uiso 1 1 calc R . . . .
C29 C 0.1402(4) 0.3810(4) 0.3794(4) 0.0325(15) Uani 1 1 d . . . . .
H29A H 0.170451 0.385824 0.444056 0.039 Uiso 1 1 calc R . . . .
H29B H 0.128748 0.321932 0.365101 0.039 Uiso 1 1 calc R . . . .
C30 C 0.2046(4) 0.4106(4) 0.3476(4) 0.0354(16) Uani 1 1 d . . . . .
H30A H 0.176625 0.404449 0.283208 0.042 Uiso 1 1 calc R . . . .
H30B H 0.217498 0.469649 0.361677 0.042 Uiso 1 1 calc R . . . .
C31 C 0.2911(4) 0.3624(4) 0.3901(5) 0.0401(18) Uani 1 1 d . . . . .
H31A H 0.317551 0.366940 0.454512 0.048 Uiso 1 1 calc R . . . .
H31B H 0.278016 0.303680 0.374380 0.048 Uiso 1 1 calc R . . . .
C32 C 0.3583(4) 0.3919(4) 0.3625(5) 0.048(2) Uani 1 1 d . . . . .
H32A H 0.411106 0.356732 0.389035 0.072 Uiso 1 1 calc GR . . . .
H32B H 0.375255 0.448661 0.382053 0.072 Uiso 1 1 calc GR . . . .
H32C H 0.331860 0.389355 0.298554 0.072 Uiso 1 1 calc GR . . . .


_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 2.5199(12) . ?
Br2 Mn1 2.4954(12) . ?
Br3 Mn1 2.4994(11) . ?
Br4 Mn1 2.5121(11) . ?
P1 C1 1.806(6) . ?
P1 C9 1.800(6) . ?
P1 C13 1.791(6) . ?
P1 C5 1.787(6) . ?
P2 C17 1.830(8) . ?
P2 C25 1.808(7) . ?
P2 C21 1.776(7) . ?
P2 C29 1.804(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.509(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.521(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.516(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.530(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.505(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.512(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.517(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.533(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.514(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.510(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.608(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.433(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.507(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.509(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.508(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.509(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.523(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.520(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.517(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
Br2 Mn1 Br1 105.82(4) . . ?
Br2 Mn1 Br3 108.07(5) . . ?
Br2 Mn1 Br4 111.85(4) . . ?
Br3 Mn1 Br1 113.45(4) . . ?
Br3 Mn1 Br4 110.86(4) . . ?
Br4 Mn1 Br1 106.74(4) . . ?
C9 P1 C1 109.3(3) . . ?
C13 P1 C1 111.5(3) . . ?
C13 P1 C9 108.8(3) . . ?
C5 P1 C1 108.7(3) . . ?
C5 P1 C9 110.3(3) . . ?
C5 P1 C13 108.2(3) . . ?
C25 P2 C17 115.7(4) . . ?
C21 P2 C17 104.3(3) . . ?
C21 P2 C25 105.4(3) . . ?
C21 P2 C29 112.1(3) . . ?
C29 P2 C17 111.7(3) . . ?
C29 P2 C25 107.5(3) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C4 C3 C2 111.6(6) . . ?
H3A C3 H3B 108.0 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 C3 111.8(5) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
P1 C1 H1A 108.2 . . ?
P1 C1 H1B 108.2 . . ?
C2 C1 P1 116.4(4) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
P1 C9 H9A 108.8 . . ?
P1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 P1 113.6(4) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 111.9(5) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.8(6) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C16 C15 C14 111.4(6) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C15 C14 C13 113.9(5) . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
P1 C13 H13A 108.4 . . ?
P1 C13 H13B 108.4 . . ?
C14 C13 P1 115.6(4) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
P1 C5 H5A 108.7 . . ?
P1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 P1 114.3(4) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 111.9(5) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.2(6) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C20 C19 C18 112.6(6) . . ?
H19A C19 H19B 107.8 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C17 C18 C19 107.3(7) . . ?
C17 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
P2 C17 H17A 108.3 . . ?
P2 C17 H17B 108.3 . . ?
C18 C17 P2 115.8(6) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
P2 C25 H25A 107.9 . . ?
P2 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
C26 C25 P2 117.6(5) . . ?
C26 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 C27 112.3(6) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 112.6(6) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C24 C23 C22 112.1(6) . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C23 C22 C21 111.4(5) . . ?
H22A C22 H22B 108.0 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
P2 C21 H21A 107.8 . . ?
P2 C21 H21B 107.8 . . ?
C22 C21 P2 118.1(5) . . ?
C22 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
P2 C29 H29A 107.9 . . ?
P2 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C30 C29 P2 117.6(5) . . ?
C30 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 111.4(6) . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C30 113.0(6) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C9 C10 C11 163.4(4) . . . . ?
P1 C5 C6 C7 -174.7(5) . . . . ?
P2 C25 C26 C27 173.8(5) . . . . ?
P2 C29 C30 C31 179.2(5) . . . . ?
C4 C3 C2 C1 178.7(6) . . . . ?
C3 C2 C1 P1 -177.8(5) . . . . ?
C1 P1 C9 C10 172.8(4) . . . . ?
C1 P1 C13 C14 79.3(5) . . . . ?
C1 P1 C5 C6 -60.6(6) . . . . ?
C9 P1 C1 C2 42.8(6) . . . . ?
C9 P1 C13 C14 -41.4(5) . . . . ?
C9 P1 C5 C6 59.2(5) . . . . ?
C9 C10 C11 C12 -77.1(7) . . . . ?
C16 C15 C14 C13 -171.7(6) . . . . ?
C15 C14 C13 P1 -175.8(4) . . . . ?
C13 P1 C1 C2 -77.6(6) . . . . ?
C13 P1 C9 C10 -65.2(5) . . . . ?
C13 P1 C5 C6 178.1(5) . . . . ?
C5 P1 C1 C2 163.2(5) . . . . ?
C5 P1 C9 C10 53.3(5) . . . . ?
C5 P1 C13 C14 -161.2(5) . . . . ?
C5 C6 C7 C8 178.7(6) . . . . ?
C20 C19 C18 C17 -66.1(9) . . . . ?
C19 C18 C17 P2 -167.6(5) . . . . ?
C17 P2 C25 C26 63.9(7) . . . . ?
C17 P2 C21 C22 -70.8(6) . . . . ?
C17 P2 C29 C30 37.7(6) . . . . ?
C25 P2 C17 C18 -61.1(7) . . . . ?
C25 P2 C21 C22 166.9(5) . . . . ?
C25 P2 C29 C30 165.6(5) . . . . ?
C25 C26 C27 C28 -176.8(7) . . . . ?
C24 C23 C22 C21 177.5(6) . . . . ?
C23 C22 C21 P2 177.4(5) . . . . ?
C21 P2 C17 C18 -176.4(6) . . . . ?
C21 P2 C25 C26 178.6(5) . . . . ?
C21 P2 C29 C30 -79.0(6) . . . . ?
C29 P2 C17 C18 62.3(7) . . . . ?
C29 P2 C25 C26 -61.6(6) . . . . ?
C29 P2 C21 C22 50.2(6) . . . . ?
C29 C30 C31 C32 -178.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
