# Supplementary Information (SI) for Chemical Science.
# 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_9962-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2349445'
loop_
_audit_author_name
_audit_author_address
'jianbin luo'
;sun yat sen university
China
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C42 H42 P2'
_chemical_formula_sum            'C42 H42 Br4 Mn P2'
_chemical_formula_weight         983.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOMnBr
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.1667(7)
_cell_length_b                   13.9159(5)
_cell_length_c                   18.6147(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.908(4)
_cell_angle_gamma                90
_cell_volume                     4006.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7926
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9720
_cell_measurement_theta_min      1.9980
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    4.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23506
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.901
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  11.00   0.50    0.50    --   -5.60  79.00  -8.00   82
  2  ω    -79.00   9.00   0.50    0.50    --   -5.60 -38.00 150.00  176
  3  ω    -18.00   9.00   0.50    0.50    --   -5.60 -99.00  90.00   54
  4  ω    -17.00  14.00   0.50    0.50    --   -5.60 -99.00  30.00   62
  5  ω     -8.00  40.00   0.50    0.50    --    6.38 -99.00   0.00   96
  6  ω    -18.00  40.00   0.50    0.50    --    6.38 -99.00 150.00  116
  7  ω    -14.00  17.00   0.50    0.50    --    6.38  79.00  -8.00   62
  8  ω    -24.00   2.00   0.50    0.50    --    6.38 -79.00-132.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0407263000
_diffrn_orient_matrix_UB_12      0.0142044000
_diffrn_orient_matrix_UB_13      0.0242740000
_diffrn_orient_matrix_UB_21      0.0002634000
_diffrn_orient_matrix_UB_22      -0.0409210000
_diffrn_orient_matrix_UB_23      0.0227523000
_diffrn_orient_matrix_UB_31      0.0211507000
_diffrn_orient_matrix_UB_32      -0.0268324000
_diffrn_orient_matrix_UB_33      -0.0218707000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4008
_reflns_number_total             5132
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.034
_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)+(0.0226P)²+2.1084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0602
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C15(H15A,H15B)
1.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C10(H10), C14(H14), C17(H17), C12(H12), C4(H4), C18(H18), C20(H20),
 C11(H11), C6(H6), C13(H13), C5(H5), C7(H7), C8(H8), C19(H19)
;
_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
Br2 Br 0.30185(2) 0.11197(2) 0.41924(2) 0.02376(7) Uani 1 1 d . . . . .
Br1 Br 0.36448(2) 0.33977(2) 0.57302(2) 0.02241(7) Uani 1 1 d . . . . .
Mn Mn 0.2500 0.22588(3) 0.5000 0.01415(10) Uani 1 2 d S T P . .
P1 P 0.44068(3) 0.37363(4) 0.33755(3) 0.01407(12) Uani 1 1 d . . . . .
C2 C 0.29935(12) 0.25525(15) 0.25992(12) 0.0151(4) Uani 1 1 d . . . . .
H2A H 0.3278 0.1996 0.2904 0.018 Uiso 1 1 calc R U . . .
H2B H 0.3173 0.2570 0.2134 0.018 Uiso 1 1 calc R U . . .
C9 C 0.48066(13) 0.41554(15) 0.26287(12) 0.0150(4) Uani 1 1 d . . . . .
C21 C 0.40667(14) 0.62087(16) 0.34437(13) 0.0196(5) Uani 1 1 d . . . . .
H21 H 0.4548 0.6178 0.3249 0.024 Uiso 1 1 calc R U . . .
C10 C 0.56199(14) 0.46003(16) 0.28119(13) 0.0198(5) Uani 1 1 d . . . . .
H10 H 0.5921 0.4736 0.3321 0.024 Uiso 1 1 calc R U . . .
C1 C 0.32633(13) 0.34802(15) 0.30419(12) 0.0156(4) Uani 1 1 d . . . . .
H1A H 0.3036 0.3463 0.3482 0.019 Uiso 1 1 calc R U . . .
H1B H 0.2977 0.4023 0.2721 0.019 Uiso 1 1 calc R U . . .
C16 C 0.39263(13) 0.54722(15) 0.38961(12) 0.0168(4) Uani 1 1 d . . . . .
C14 C 0.43741(14) 0.39529(16) 0.18835(13) 0.0190(5) Uani 1 1 d . . . . .
H14 H 0.3819 0.3661 0.1757 0.023 Uiso 1 1 calc R U . . .
C17 C 0.32131(14) 0.55250(17) 0.41761(13) 0.0223(5) Uani 1 1 d . . . . .
H17 H 0.3105 0.5022 0.4482 0.027 Uiso 1 1 calc R U . . .
C15 C 0.45439(13) 0.46341(15) 0.41049(12) 0.0176(4) Uani 1 1 d . . . . .
H15A H 0.4467 0.4323 0.4559 0.021 Uiso 1 1 calc R U . . .
H15B H 0.5143 0.4882 0.4234 0.021 Uiso 1 1 calc R U . . .
C3 C 0.50605(13) 0.27179(16) 0.37788(12) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.55536(15) 0.46226(16) 0.15085(14) 0.0230(5) Uani 1 1 d . . . . .
H12 H 0.5811 0.4780 0.1125 0.028 Uiso 1 1 calc R U . . .
C4 C 0.52404(15) 0.24964(17) 0.45399(13) 0.0234(5) Uani 1 1 d . . . . .
H4 H 0.4978 0.2853 0.4850 0.028 Uiso 1 1 calc R U . . .
C18 C 0.26640(15) 0.63129(19) 0.40067(15) 0.0280(6) Uani 1 1 d . . . . .
H18 H 0.2185 0.6352 0.4204 0.034 Uiso 1 1 calc R U . . .
C20 C 0.35104(15) 0.69894(18) 0.32739(14) 0.0251(5) Uani 1 1 d . . . . .
H20 H 0.3612 0.7491 0.2964 0.030 Uiso 1 1 calc R U . . .
C11 C 0.59800(14) 0.48395(17) 0.22468(14) 0.0240(5) Uani 1 1 d . . . . .
H11 H 0.6524 0.5155 0.2368 0.029 Uiso 1 1 calc R U . . .
C6 C 0.61854(15) 0.12212(18) 0.43915(15) 0.0283(6) Uani 1 1 d . . . . .
H6 H 0.6580 0.0721 0.4604 0.034 Uiso 1 1 calc R U . . .
C13 C 0.47538(15) 0.41775(17) 0.13225(13) 0.0235(5) Uani 1 1 d . . . . .
H13 H 0.4465 0.4026 0.0814 0.028 Uiso 1 1 calc R U . . .
C5 C 0.58060(16) 0.17509(18) 0.48393(15) 0.0289(6) Uani 1 1 d . . . . .
H5 H 0.5934 0.1603 0.5358 0.035 Uiso 1 1 calc R U . . .
C7 C 0.59863(16) 0.14245(18) 0.36322(16) 0.0288(6) Uani 1 1 d . . . . .
H7 H 0.6231 0.1048 0.3320 0.035 Uiso 1 1 calc R U . . .
C8 C 0.54340(15) 0.21706(16) 0.33258(14) 0.0226(5) Uani 1 1 d . . . . .
H8 H 0.5307 0.2312 0.2806 0.027 Uiso 1 1 calc R U . . .
C19 C 0.28072(15) 0.70392(18) 0.35542(14) 0.0275(5) Uani 1 1 d . . . . .
H19 H 0.2425 0.7572 0.3435 0.033 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
Br2 Mn 2.4916(4) . ?
Br1 Mn 2.5143(4) . ?
Mn Br2 2.4916(4) 2_556 ?
Mn Br1 2.5143(4) 2_556 ?
P1 C9 1.792(2) . ?
P1 C1 1.806(2) . ?
P1 C15 1.811(2) . ?
P1 C3 1.797(2) . ?
C2 C2 1.537(4) 7 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.525(3) . ?
C9 C10 1.403(3) . ?
C9 C14 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C16 1.387(3) . ?
C21 C20 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C16 C17 1.398(3) . ?
C16 C15 1.511(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C3 C4 1.395(3) . ?
C3 C8 1.397(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.380(3) . ?
C12 C13 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(3) . ?
C11 H11 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.383(4) . ?
C6 C7 1.385(4) . ?
C13 H13 0.9500 . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C19 H19 0.9500 . ?

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 Mn Br2 100.98(2) 2_556 . ?
Br2 Mn Br1 113.786(8) 2_556 2_556 ?
Br2 Mn Br1 113.498(8) . 2_556 ?
Br2 Mn Br1 113.785(8) . . ?
Br2 Mn Br1 113.500(8) 2_556 . ?
Br1 Mn Br1 101.85(2) 2_556 . ?
C9 P1 C1 111.19(10) . . ?
C9 P1 C15 111.34(10) . . ?
C9 P1 C3 106.24(10) . . ?
C1 P1 C15 106.49(10) . . ?
C3 P1 C1 114.01(10) . . ?
C3 P1 C15 107.58(10) . . ?
C2 C2 H2A 109.9 7 . ?
C2 C2 H2B 109.9 7 . ?
H2A C2 H2B 108.3 . . ?
C1 C2 C2 108.9(2) . 7 ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C10 C9 P1 118.62(17) . . ?
C14 C9 P1 121.22(15) . . ?
C14 C9 C10 119.8(2) . . ?
C16 C21 H21 119.8 . . ?
C16 C21 C20 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
P1 C1 H1A 108.0 . . ?
P1 C1 H1B 108.0 . . ?
C2 C1 P1 117.13(14) . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
C21 C16 C17 119.1(2) . . ?
C21 C16 C15 120.94(19) . . ?
C17 C16 C15 120.0(2) . . ?
C9 C14 H14 120.0 . . ?
C9 C14 C13 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
P1 C15 H15A 108.7 . . ?
P1 C15 H15B 108.7 . . ?
C16 C15 P1 114.33(15) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C4 C3 P1 121.48(17) . . ?
C4 C3 C8 119.6(2) . . ?
C8 C3 P1 118.87(17) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 H8 119.9 . . ?
C7 C8 C3 120.1(2) . . ?
C7 C8 H8 119.9 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?

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 173.37(18) . . . . ?
P1 C9 C14 C13 -171.68(18) . . . . ?
P1 C3 C4 C5 -174.71(18) . . . . ?
P1 C3 C8 C7 175.59(19) . . . . ?
C2 C2 C1 P1 177.40(18) 7 . . . ?
C9 P1 C1 C2 76.23(18) . . . . ?
C9 P1 C15 C16 73.56(18) . . . . ?
C9 P1 C3 C4 148.42(18) . . . . ?
C9 P1 C3 C8 -28.0(2) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C9 C14 C13 C12 -1.5(4) . . . . ?
C21 C16 C17 C18 -0.7(3) . . . . ?
C21 C16 C15 P1 -78.8(2) . . . . ?
C21 C20 C19 C18 0.4(4) . . . . ?
C10 C9 C14 C13 1.0(3) . . . . ?
C1 P1 C9 C10 165.07(17) . . . . ?
C1 P1 C9 C14 -22.2(2) . . . . ?
C1 P1 C15 C16 -47.80(18) . . . . ?
C1 P1 C3 C4 -88.8(2) . . . . ?
C1 P1 C3 C8 94.82(18) . . . . ?
C16 C21 C20 C19 -0.1(4) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
C17 C16 C15 P1 102.8(2) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C15 P1 C9 C10 46.5(2) . . . . ?
C15 P1 C9 C14 -140.74(18) . . . . ?
C15 P1 C1 C2 -162.31(16) . . . . ?
C15 P1 C3 C4 29.1(2) . . . . ?
C15 P1 C3 C8 -147.34(17) . . . . ?
C15 C16 C17 C18 177.6(2) . . . . ?
C3 P1 C9 C10 -70.36(19) . . . . ?
C3 P1 C9 C14 102.42(19) . . . . ?
C3 P1 C1 C2 -43.8(2) . . . . ?
C3 P1 C15 C16 -170.41(15) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C3 C8 C7 -0.9(3) . . . . ?
C20 C21 C16 C17 0.3(3) . . . . ?
C20 C21 C16 C15 -178.0(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C6 C7 C8 C3 -1.0(4) . . . . ?
C13 C12 C11 C10 1.1(4) . . . . ?
C5 C6 C7 C8 2.0(4) . . . . ?
C7 C6 C5 C4 -1.2(4) . . . . ?
C8 C3 C4 C5 1.7(3) . . . . ?

_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 1.809
_oxdiff_exptl_absorpt_empirical_full_min 0.640
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2349448'
loop_
_audit_author_name
_audit_author_address
'jianbin luo'
;sun yat sen university
China
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C44 H46 P2, C H4 O'
_chemical_formula_sum            'C45 H50 Br4 Mn O P2'
_chemical_formula_weight         1043.37
_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'
O O 0.0106 0.0060 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.7943(3)
_cell_length_b                   19.8244(6)
_cell_length_c                   19.3722(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.1160(10)
_cell_angle_gamma                90
_cell_volume                     4517.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      57.162
_cell_measurement_theta_min      3.801
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    3.933
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1468 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.7119.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22413
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         2.013
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7459
_reflns_number_total             8596
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.510(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.064
_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)+(0.0303P)²+17.4526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.490(12)
 0.510(12)
2. 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, All O(H) groups
3.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00G(H00F,H00G), C00N(H00K,H00L), C00S(H00N,H00R), C00U(H00S,
 H00T), C00W(H00U,H00W), C00Z(H00Z,H), C01D(H01D,H01E)
3.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00C(H00C), C00D(H00D), C00E(H00E), C00H(H00H),
 C00I(H00I), C00J(H00J), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01F), C01G(H01G)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
3.d Idealised tetrahedral OH refined as rotating group:
 O01F(H01H)
;
_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
Br01 Br 0.09875(7) 0.16738(5) 0.16752(4) 0.0341(2) Uani 1 1 d . . . . .
Br02 Br 0.16117(7) 0.16921(4) -0.04092(4) 0.0334(2) Uani 1 1 d . . . . .
Br03 Br 0.15796(7) 0.34420(4) 0.07612(5) 0.0336(2) Uani 1 1 d . . . . .
Br04 Br 0.42072(7) 0.20532(5) 0.09883(5) 0.0385(2) Uani 1 1 d . . . . .
Mn05 Mn 0.21183(10) 0.22134(6) 0.07647(6) 0.0248(3) Uani 1 1 d . . . . .
P006 P 0.52071(17) 0.54225(10) 0.54758(10) 0.0233(4) Uani 1 1 d . . . . .
P007 P 0.39472(16) 0.82573(10) 0.86662(10) 0.0215(4) Uani 1 1 d . . . . .
C008 C 0.3841(7) 0.7601(4) 0.9929(4) 0.0267(17) Uani 1 1 d . . . . .
H008 H 0.4640 0.7664 0.9994 0.032 Uiso 1 1 calc R U . . .
C009 C 0.8483(7) 0.4847(5) 0.6001(4) 0.0326(19) Uani 1 1 d . . . . .
H009 H 0.8906 0.4439 0.6046 0.039 Uiso 1 1 calc R U . . .
C00A C 0.6713(7) 0.5419(4) 0.5715(4) 0.0244(16) Uani 1 1 d . . . . .
C00B C 0.4698(7) 0.4562(4) 0.5399(4) 0.0279(17) Uani 1 1 d . . . . .
H00A H 0.5201 0.4301 0.5110 0.033 Uiso 1 1 calc R U . . .
H00B H 0.4730 0.4352 0.5863 0.033 Uiso 1 1 calc R U . . .
C00C C 0.9009(7) 0.5459(5) 0.6135(4) 0.0316(19) Uani 1 1 d . . . . .
H00C H 0.9795 0.5473 0.6282 0.038 Uiso 1 1 calc R U . . .
C00D C 0.7251(8) 0.6039(4) 0.5844(4) 0.0319(19) Uani 1 1 d . . . . .
H00D H 0.6832 0.6447 0.5787 0.038 Uiso 1 1 calc R U . . .
C00E C 0.3272(7) 0.7248(4) 1.0418(5) 0.0323(19) Uani 1 1 d . . . . .
H00E H 0.3682 0.7069 1.0817 0.039 Uiso 1 1 calc R U . . .
C00F C 0.3465(7) 0.9108(4) 0.8530(4) 0.0272(18) Uani 1 1 d . . . . .
C00G C 0.5466(7) 0.8294(4) 0.8878(4) 0.0288(18) Uani 1 1 d . . . . .
H00F H 0.5632 0.8641 0.9239 0.035 Uiso 1 1 calc R U . . .
H00G H 0.5732 0.7854 0.9068 0.035 Uiso 1 1 calc R U . . .
C00H C 0.3132(7) 0.9354(5) 0.7877(4) 0.0328(19) Uani 1 1 d . . . . .
H00H H 0.3110 0.9062 0.7488 0.039 Uiso 1 1 calc R U . . .
C00I C 0.7331(6) 0.4831(4) 0.5799(4) 0.0254(17) Uani 1 1 d . . . . .
H00I H 0.6963 0.4409 0.5717 0.030 Uiso 1 1 calc R U . . .
C00J C 0.3490(7) 0.9542(4) 0.9108(4) 0.0283(18) Uani 1 1 d . . . . .
H00J H 0.3712 0.9377 0.9558 0.034 Uiso 1 1 calc R U . . .
C00K C 0.4916(6) 0.5839(4) 0.4668(4) 0.0250(17) Uani 1 1 d . . . . .
C00L C 0.3487(7) 0.4531(4) 0.5076(5) 0.0300(18) Uani 1 1 d . . . . .
C00M C 0.3189(8) 1.0208(5) 0.9012(4) 0.034(2) Uani 1 1 d . . . . .
H00M H 0.3213 1.0506 0.9397 0.040 Uiso 1 1 calc R U . . .
C00N C 0.4527(7) 0.5857(4) 0.6145(4) 0.0275(17) Uani 1 1 d . . . . .
H00K H 0.4745 0.6339 0.6140 0.033 Uiso 1 1 calc R U . . .
H00L H 0.3692 0.5830 0.6048 0.033 Uiso 1 1 calc R U . . .
C00O C 0.2831(8) 1.0025(5) 0.7792(5) 0.037(2) Uani 1 1 d . . . . .
H00O H 0.2611 1.0194 0.7343 0.044 Uiso 1 1 calc R U . . .
C00P C 0.5404(7) 0.5573(5) 0.4084(4) 0.0326(19) Uani 1 1 d . . . . .
H00P H 0.5882 0.5187 0.4123 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.2110(7) 0.7155(4) 1.0324(5) 0.0325(19) Uani 1 1 d . . . . .
H00Q H 0.1723 0.6908 1.0655 0.039 Uiso 1 1 calc R U . . .
C00R C 0.3247(7) 0.7863(4) 0.9346(4) 0.0230(16) Uani 1 1 d . . . . .
C00S C 0.3666(7) 0.7763(4) 0.7903(4) 0.0294(18) Uani 1 1 d . . . . .
H00N H 0.2862 0.7824 0.7731 0.035 Uiso 1 1 calc R U . . .
H00R H 0.4150 0.7924 0.7540 0.035 Uiso 1 1 calc R U . . .
C00T C 0.6106(7) 0.8462(5) 0.8248(4) 0.0309(19) Uani 1 1 d . . . . .
C00U C 0.3895(8) 0.7012(4) 0.8036(4) 0.0323(19) Uani 1 1 d . . . . .
H00S H 0.4538 0.6962 0.8389 0.039 Uiso 1 1 calc R U . . .
H00T H 0.3217 0.6802 0.8218 0.039 Uiso 1 1 calc R U . . .
C00V C 0.3298(8) 0.4350(5) 0.4386(5) 0.038(2) Uani 1 1 d . . . . .
H00V H 0.3929 0.4252 0.4125 0.046 Uiso 1 1 calc R U . . .
C00W C 0.4845(9) 0.5565(5) 0.6864(4) 0.038(2) Uani 1 1 d . . . . .
H00U H 0.4674 0.5076 0.6858 0.046 Uiso 1 1 calc R U . . .
H00W H 0.5673 0.5618 0.6971 0.046 Uiso 1 1 calc R U . . .
C00X C 0.4207(7) 0.6400(5) 0.4599(4) 0.0323(19) Uani 1 1 d . . . . .
H00X H 0.3866 0.6574 0.4992 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.8399(8) 0.6056(5) 0.6056(4) 0.035(2) Uani 1 1 d . . . . .
H00Y H 0.8767 0.6476 0.6147 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.4175(9) 0.6654(5) 0.7379(5) 0.039(2) Uani 1 1 d . . . . .
H00Z H 0.3596 0.6778 0.7006 0.046 Uiso 1 1 calc R U . . .
H H 0.4919 0.6820 0.7243 0.046 Uiso 1 1 calc R U . . .
C010 C 0.2072(7) 0.7771(4) 0.9253(4) 0.0314(19) Uani 1 1 d . . . . .
H010 H 0.1659 0.7946 0.8853 0.038 Uiso 1 1 calc R U . . .
C011 C 0.1509(8) 0.7421(5) 0.9749(5) 0.035(2) Uani 1 1 d . . . . .
H011 H 0.0707 0.7365 0.9692 0.043 Uiso 1 1 calc R U . . .
C012 C 0.2852(7) 1.0448(5) 0.8358(5) 0.038(2) Uani 1 1 d . . . . .
H012 H 0.2633 1.0907 0.8298 0.045 Uiso 1 1 calc R U . . .
C013 C 0.6557(8) 0.7933(5) 0.7876(5) 0.040(2) Uani 1 1 d . . . . .
H013 H 0.6478 0.7480 0.8026 0.047 Uiso 1 1 calc R U . . .
C014 C 0.5171(8) 0.5886(6) 0.3451(5) 0.040(2) Uani 1 1 d . . . . .
H014 H 0.5489 0.5710 0.3052 0.049 Uiso 1 1 calc R U . . .
C015 C 0.3996(8) 0.6705(5) 0.3957(5) 0.040(2) Uani 1 1 d . . . . .
H015 H 0.3516 0.7089 0.3909 0.048 Uiso 1 1 calc R U . . .
C016 C 0.2215(9) 0.4310(6) 0.4072(6) 0.053(3) Uani 1 1 d . . . . .
H016 H 0.2104 0.4183 0.3600 0.064 Uiso 1 1 calc R U . . .
C017 C 0.6788(10) 0.9245(7) 0.7425(6) 0.060(3) Uani 1 1 d . . . . .
H017 H 0.6866 0.9695 0.7265 0.072 Uiso 1 1 calc R U . . .
C018 C 0.4490(8) 0.6445(6) 0.3392(4) 0.044(2) Uani 1 1 d . . . . .
H018 H 0.4355 0.6657 0.2954 0.052 Uiso 1 1 calc R U . . .
C019 C 0.6215(9) 0.9109(6) 0.8030(5) 0.046(2) Uani 1 1 d . . . . .
H019 H 0.5909 0.9469 0.8282 0.055 Uiso 1 1 calc R U . . .
C01A C 0.7228(10) 0.8711(7) 0.7075(6) 0.060(3) Uani 1 1 d . . . . .
H01A H 0.7617 0.8800 0.6672 0.071 Uiso 1 1 calc R U . . .
C01B C 0.2554(8) 0.4680(5) 0.5442(5) 0.045(2) Uani 1 1 d . . . . .
H01B H 0.2656 0.4812 0.5914 0.054 Uiso 1 1 calc R U . . .
C01C C 0.7126(9) 0.8073(6) 0.7282(5) 0.050(3) Uani 1 1 d . . . . .
H01C H 0.7437 0.7716 0.7029 0.061 Uiso 1 1 calc R U . . .
C01D C 0.4224(10) 0.5894(5) 0.7432(5) 0.043(2) Uani 1 1 d . . . . .
H01D H 0.3439 0.5716 0.7417 0.052 Uiso 1 1 calc R U . . .
H01E H 0.4608 0.5769 0.7886 0.052 Uiso 1 1 calc R U . . .
C01E C 0.1307(10) 0.4452(6) 0.4440(8) 0.066(4) Uani 1 1 d . . . . .
H01F H 0.0561 0.4424 0.4221 0.079 Uiso 1 1 calc R U . . .
O01F O 0.1194(14) 0.3703(11) 0.2464(7) 0.159(7) Uani 1 1 d . . . . .
H01H H 0.1280 0.3580 0.2056 0.239 Uiso 1 1 calc R U . . .
C01G C 0.1453(9) 0.4634(6) 0.5113(7) 0.063(3) Uani 1 1 d . . . . .
H01G H 0.0810 0.4731 0.5365 0.075 Uiso 1 1 calc R U . . .
C3 C 0.0269(15) 0.3337(10) 0.2726(9) 0.096(5) Uani 1 1 d . . . . .
H3A H -0.0409 0.3386 0.2406 0.145 Uiso 1 1 calc R U . . .
H3B H 0.0111 0.3517 0.3181 0.145 Uiso 1 1 calc R U . . .
H3C H 0.0471 0.2859 0.2770 0.145 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
Br01 Mn05 2.5241(14) . ?
Br02 Mn05 2.5302(14) . ?
Br03 Mn05 2.5171(15) . ?
Br04 Mn05 2.4910(15) . ?
P006 C00A 1.803(8) . ?
P006 C00B 1.811(8) . ?
P006 C00K 1.781(8) . ?
P006 C00N 1.793(8) . ?
P007 C00F 1.793(9) . ?
P007 C00G 1.810(8) . ?
P007 C00R 1.784(8) . ?
P007 C00S 1.785(8) . ?
C008 H008 0.9500 . ?
C008 C00E 1.389(12) . ?
C008 C00R 1.386(11) . ?
C009 H009 0.9500 . ?
C009 C00C 1.380(12) . ?
C009 C00I 1.387(12) . ?
C00A C00D 1.396(11) . ?
C00A C00I 1.379(11) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B C00L 1.519(12) . ?
C00C H00C 0.9500 . ?
C00C C00Y 1.387(13) . ?
C00D H00D 0.9500 . ?
C00D C00Y 1.387(13) . ?
C00E H00E 0.9500 . ?
C00E C00Q 1.382(13) . ?
C00F C00H 1.385(11) . ?
C00F C00J 1.411(11) . ?
C00G H00F 0.9900 . ?
C00G H00G 0.9900 . ?
C00G C00T 1.517(11) . ?
C00H H00H 0.9500 . ?
C00H C00O 1.382(13) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00M 1.377(12) . ?
C00K C00P 1.408(11) . ?
C00K C00X 1.392(12) . ?
C00L C00V 1.386(13) . ?
C00L C01B 1.382(12) . ?
C00M H00M 0.9500 . ?
C00M C012 1.385(12) . ?
C00N H00K 0.9900 . ?
C00N H00L 0.9900 . ?
C00N C00W 1.531(11) . ?
C00O H00O 0.9500 . ?
C00O C012 1.380(13) . ?
C00P H00P 0.9500 . ?
C00P C014 1.383(13) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.380(12) . ?
C00R C010 1.397(12) . ?
C00S H00N 0.9900 . ?
C00S H00R 0.9900 . ?
C00S C00U 1.531(12) . ?
C00T C013 1.399(13) . ?
C00T C019 1.360(14) . ?
C00U H00S 0.9900 . ?
C00U H00T 0.9900 . ?
C00U C00Z 1.513(12) . ?
C00V H00V 0.9500 . ?
C00V C016 1.377(14) . ?
C00W H00U 0.9900 . ?
C00W H00W 0.9900 . ?
C00W C01D 1.513(12) . ?
C00X H00X 0.9500 . ?
C00X C015 1.390(12) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9900 . ?
C00Z H 0.9900 . ?
C00Z C01D 1.511(13) . ?
C010 H010 0.9500 . ?
C010 C011 1.392(12) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C01C 1.400(14) . ?
C014 H014 0.9500 . ?
C014 C018 1.370(15) . ?
C015 H015 0.9500 . ?
C015 C018 1.376(14) . ?
C016 H016 0.9500 . ?
C016 C01E 1.357(17) . ?
C017 H017 0.9500 . ?
C017 C019 1.420(15) . ?
C017 C01A 1.379(18) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01C 1.336(17) . ?
C01B H01B 0.9500 . ?
C01B C01G 1.408(15) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9900 . ?
C01D H01E 0.9900 . ?
C01E H01F 0.9500 . ?
C01E C01G 1.352(18) . ?
O01F H01H 0.8400 . ?
O01F C3 1.43(2) . ?
C01G H01G 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
Br01 Mn05 Br02 110.64(5) . . ?
Br03 Mn05 Br01 105.43(5) . . ?
Br03 Mn05 Br02 110.46(5) . . ?
Br04 Mn05 Br01 112.96(5) . . ?
Br04 Mn05 Br02 105.72(5) . . ?
Br04 Mn05 Br03 111.72(5) . . ?
C00A P006 C00B 109.4(4) . . ?
C00K P006 C00A 110.6(4) . . ?
C00K P006 C00B 108.8(4) . . ?
C00K P006 C00N 110.2(4) . . ?
C00N P006 C00A 107.4(4) . . ?
C00N P006 C00B 110.4(4) . . ?
C00F P007 C00G 107.1(4) . . ?
C00R P007 C00F 111.2(4) . . ?
C00R P007 C00G 110.7(4) . . ?
C00R P007 C00S 107.6(4) . . ?
C00S P007 C00F 110.9(4) . . ?
C00S P007 C00G 109.4(4) . . ?
C00E C008 H008 119.9 . . ?
C00R C008 H008 119.9 . . ?
C00R C008 C00E 120.3(8) . . ?
C00C C009 H009 120.3 . . ?
C00C C009 C00I 119.4(8) . . ?
C00I C009 H009 120.3 . . ?
C00D C00A P006 118.0(6) . . ?
C00I C00A P006 122.4(6) . . ?
C00I C00A C00D 119.5(7) . . ?
P006 C00B H00A 109.3 . . ?
P006 C00B H00B 109.3 . . ?
H00A C00B H00B 108.0 . . ?
C00L C00B P006 111.6(6) . . ?
C00L C00B H00A 109.3 . . ?
C00L C00B H00B 109.3 . . ?
C009 C00C H00C 119.8 . . ?
C009 C00C C00Y 120.5(8) . . ?
C00Y C00C H00C 119.8 . . ?
C00A C00D H00D 120.1 . . ?
C00Y C00D C00A 119.7(8) . . ?
C00Y C00D H00D 120.1 . . ?
C008 C00E H00E 120.0 . . ?
C00Q C00E C008 120.0(8) . . ?
C00Q C00E H00E 120.0 . . ?
C00H C00F P007 122.1(6) . . ?
C00H C00F C00J 119.9(8) . . ?
C00J C00F P007 117.9(6) . . ?
P007 C00G H00F 109.3 . . ?
P007 C00G H00G 109.3 . . ?
H00F C00G H00G 108.0 . . ?
C00T C00G P007 111.6(6) . . ?
C00T C00G H00F 109.3 . . ?
C00T C00G H00G 109.3 . . ?
C00F C00H H00H 119.9 . . ?
C00O C00H C00F 120.1(8) . . ?
C00O C00H H00H 119.9 . . ?
C009 C00I H00I 119.6 . . ?
C00A C00I C009 120.9(8) . . ?
C00A C00I H00I 119.6 . . ?
C00F C00J H00J 120.4 . . ?
C00M C00J C00F 119.1(7) . . ?
C00M C00J H00J 120.4 . . ?
C00P C00K P006 118.0(6) . . ?
C00X C00K P006 122.0(6) . . ?
C00X C00K C00P 120.0(8) . . ?
C00V C00L C00B 119.2(8) . . ?
C01B C00L C00B 122.7(8) . . ?
C01B C00L C00V 118.1(8) . . ?
C00J C00M H00M 119.7 . . ?
C00J C00M C012 120.5(8) . . ?
C012 C00M H00M 119.7 . . ?
P006 C00N H00K 109.1 . . ?
P006 C00N H00L 109.1 . . ?
H00K C00N H00L 107.8 . . ?
C00W C00N P006 112.5(6) . . ?
C00W C00N H00K 109.1 . . ?
C00W C00N H00L 109.1 . . ?
C00H C00O H00O 120.0 . . ?
C012 C00O C00H 120.0(8) . . ?
C012 C00O H00O 120.0 . . ?
C00K C00P H00P 120.7 . . ?
C014 C00P C00K 118.6(8) . . ?
C014 C00P H00P 120.7 . . ?
C00E C00Q H00Q 119.9 . . ?
C011 C00Q C00E 120.2(8) . . ?
C011 C00Q H00Q 119.9 . . ?
C008 C00R P007 122.2(6) . . ?
C008 C00R C010 119.6(7) . . ?
C010 C00R P007 118.0(6) . . ?
P007 C00S H00N 109.2 . . ?
P007 C00S H00R 109.2 . . ?
H00N C00S H00R 107.9 . . ?
C00U C00S P007 112.0(6) . . ?
C00U C00S H00N 109.2 . . ?
C00U C00S H00R 109.2 . . ?
C013 C00T C00G 118.6(8) . . ?
C019 C00T C00G 121.4(8) . . ?
C019 C00T C013 120.0(9) . . ?
C00S C00U H00S 109.4 . . ?
C00S C00U H00T 109.4 . . ?
H00S C00U H00T 108.0 . . ?
C00Z C00U C00S 111.2(7) . . ?
C00Z C00U H00S 109.4 . . ?
C00Z C00U H00T 109.4 . . ?
C00L C00V H00V 119.3 . . ?
C016 C00V C00L 121.3(9) . . ?
C016 C00V H00V 119.3 . . ?
C00N C00W H00U 108.9 . . ?
C00N C00W H00W 108.9 . . ?
H00U C00W H00W 107.7 . . ?
C01D C00W C00N 113.5(7) . . ?
C01D C00W H00U 108.9 . . ?
C01D C00W H00W 108.9 . . ?
C00K C00X H00X 120.0 . . ?
C015 C00X C00K 120.0(8) . . ?
C015 C00X H00X 120.0 . . ?
C00C C00Y H00Y 120.0 . . ?
C00D C00Y C00C 120.0(8) . . ?
C00D C00Y H00Y 120.0 . . ?
C00U C00Z H00Z 108.5 . . ?
C00U C00Z H 108.5 . . ?
H00Z C00Z H 107.5 . . ?
C01D C00Z C00U 114.9(8) . . ?
C01D C00Z H00Z 108.5 . . ?
C01D C00Z H 108.5 . . ?
C00R C010 H010 120.2 . . ?
C011 C010 C00R 119.6(8) . . ?
C011 C010 H010 120.2 . . ?
C00Q C011 C010 120.3(8) . . ?
C00Q C011 H011 119.9 . . ?
C010 C011 H011 119.9 . . ?
C00M C012 H012 119.8 . . ?
C00O C012 C00M 120.4(8) . . ?
C00O C012 H012 119.8 . . ?
C00T C013 H013 120.1 . . ?
C00T C013 C01C 119.8(10) . . ?
C01C C013 H013 120.1 . . ?
C00P C014 H014 119.5 . . ?
C018 C014 C00P 121.0(8) . . ?
C018 C014 H014 119.5 . . ?
C00X C015 H015 120.3 . . ?
C018 C015 C00X 119.4(9) . . ?
C018 C015 H015 120.3 . . ?
C00V C016 H016 120.0 . . ?
C01E C016 C00V 119.9(11) . . ?
C01E C016 H016 120.0 . . ?
C019 C017 H017 120.7 . . ?
C01A C017 H017 120.7 . . ?
C01A C017 C019 118.6(11) . . ?
C014 C018 C015 121.0(8) . . ?
C014 C018 H018 119.5 . . ?
C015 C018 H018 119.5 . . ?
C00T C019 C017 119.8(10) . . ?
C00T C019 H019 120.1 . . ?
C017 C019 H019 120.1 . . ?
C017 C01A H01A 118.9 . . ?
C01C C01A C017 122.2(10) . . ?
C01C C01A H01A 118.9 . . ?
C00L C01B H01B 120.1 . . ?
C00L C01B C01G 119.8(10) . . ?
C01G C01B H01B 120.1 . . ?
C013 C01C H01C 120.2 . . ?
C01A C01C C013 119.6(11) . . ?
C01A C01C H01C 120.2 . . ?
C00W C01D H01D 108.9 . . ?
C00W C01D H01E 108.9 . . ?
C00Z C01D C00W 113.6(8) . . ?
C00Z C01D H01D 108.9 . . ?
C00Z C01D H01E 108.9 . . ?
H01D C01D H01E 107.7 . . ?
C016 C01E H01F 119.7 . . ?
C01G C01E C016 120.7(11) . . ?
C01G C01E H01F 119.7 . . ?
C3 O01F H01H 109.5 . . ?
C01B C01G H01G 119.9 . . ?
C01E C01G C01B 120.2(10) . . ?
C01E C01G H01G 119.9 . . ?
O01F C3 H3A 109.5 . . ?
O01F C3 H3B 109.5 . . ?
O01F C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
P006 C00A C00D C00Y 177.5(7) . . . . ?
P006 C00A C00I C009 -178.3(6) . . . . ?
P006 C00B C00L C00V 102.3(8) . . . . ?
P006 C00B C00L C01B -77.4(9) . . . . ?
P006 C00K C00P C014 179.1(7) . . . . ?
P006 C00K C00X C015 -179.4(7) . . . . ?
P006 C00N C00W C01D -176.4(7) . . . . ?
P007 C00F C00H C00O -176.1(7) . . . . ?
P007 C00F C00J C00M 176.1(6) . . . . ?
P007 C00G C00T C013 -95.9(8) . . . . ?
P007 C00G C00T C019 82.0(10) . . . . ?
P007 C00R C010 C011 175.2(6) . . . . ?
P007 C00S C00U C00Z -154.4(7) . . . . ?
C008 C00E C00Q C011 -0.8(13) . . . . ?
C008 C00R C010 C011 0.5(12) . . . . ?
C009 C00C C00Y C00D 0.3(13) . . . . ?
C00A P006 C00B C00L -169.9(6) . . . . ?
C00A P006 C00K C00P 60.2(7) . . . . ?
C00A P006 C00K C00X -121.5(7) . . . . ?
C00A P006 C00N C00W -53.6(7) . . . . ?
C00A C00D C00Y C00C 0.4(13) . . . . ?
C00B P006 C00A C00D -176.0(6) . . . . ?
C00B P006 C00A C00I 1.7(8) . . . . ?
C00B P006 C00K C00P -60.0(7) . . . . ?
C00B P006 C00K C00X 118.2(7) . . . . ?
C00B P006 C00N C00W 65.6(7) . . . . ?
C00B C00L C00V C016 179.5(9) . . . . ?
C00B C00L C01B C01G -179.3(9) . . . . ?
C00C C009 C00I C00A 1.5(12) . . . . ?
C00D C00A C00I C009 -0.8(12) . . . . ?
C00E C008 C00R P007 -174.5(7) . . . . ?
C00E C008 C00R C010 0.1(12) . . . . ?
C00E C00Q C011 C010 1.4(13) . . . . ?
C00F P007 C00G C00T -72.9(7) . . . . ?
C00F P007 C00R C008 -121.8(7) . . . . ?
C00F P007 C00R C010 63.5(7) . . . . ?
C00F P007 C00S C00U -171.0(6) . . . . ?
C00F C00H C00O C012 -0.7(14) . . . . ?
C00F C00J C00M C012 0.8(13) . . . . ?
C00G P007 C00F C00H 107.8(7) . . . . ?
C00G P007 C00F C00J -68.7(7) . . . . ?
C00G P007 C00R C008 -2.9(8) . . . . ?
C00G P007 C00R C010 -177.6(6) . . . . ?
C00G P007 C00S C00U 71.1(7) . . . . ?
C00G C00T C013 C01C 178.3(8) . . . . ?
C00G C00T C019 C017 -177.9(9) . . . . ?
C00H C00F C00J C00M -0.5(12) . . . . ?
C00H C00O C012 C00M 1.0(14) . . . . ?
C00I C009 C00C C00Y -1.2(13) . . . . ?
C00I C00A C00D C00Y -0.2(12) . . . . ?
C00J C00F C00H C00O 0.4(12) . . . . ?
C00J C00M C012 C00O -1.1(13) . . . . ?
C00K P006 C00A C00D 64.2(7) . . . . ?
C00K P006 C00A C00I -118.2(7) . . . . ?
C00K P006 C00B C00L -49.0(7) . . . . ?
C00K P006 C00N C00W -174.2(6) . . . . ?
C00K C00P C014 C018 0.5(14) . . . . ?
C00K C00X C015 C018 0.4(14) . . . . ?
C00L C00V C016 C01E 0.3(17) . . . . ?
C00L C01B C01G C01E -0.7(17) . . . . ?
C00N P006 C00A C00D -56.0(7) . . . . ?
C00N P006 C00A C00I 121.6(7) . . . . ?
C00N P006 C00B C00L 72.0(7) . . . . ?
C00N P006 C00K C00P 178.8(6) . . . . ?
C00N P006 C00K C00X -3.0(8) . . . . ?
C00N C00W C01D C00Z -44.0(12) . . . . ?
C00P C00K C00X C015 -1.2(13) . . . . ?
C00P C014 C018 C015 -1.4(15) . . . . ?
C00R P007 C00F C00H -131.2(7) . . . . ?
C00R P007 C00F C00J 52.3(7) . . . . ?
C00R P007 C00G C00T 165.8(6) . . . . ?
C00R P007 C00S C00U -49.2(7) . . . . ?
C00R C008 C00E C00Q 0.1(13) . . . . ?
C00R C010 C011 C00Q -1.2(13) . . . . ?
C00S P007 C00F C00H -11.5(8) . . . . ?
C00S P007 C00F C00J 172.0(6) . . . . ?
C00S P007 C00G C00T 47.4(7) . . . . ?
C00S P007 C00R C008 116.6(7) . . . . ?
C00S P007 C00R C010 -58.1(7) . . . . ?
C00S C00U C00Z C01D -170.4(8) . . . . ?
C00T C013 C01C C01A -0.3(15) . . . . ?
C00U C00Z C01D C00W -162.2(8) . . . . ?
C00V C00L C01B C01G 1.0(14) . . . . ?
C00V C016 C01E C01G 0.0(19) . . . . ?
C00X C00K C00P C014 0.8(12) . . . . ?
C00X C015 C018 C014 0.9(15) . . . . ?
C013 C00T C019 C017 0.0(14) . . . . ?
C016 C01E C01G C01B 0(2) . . . . ?
C017 C01A C01C C013 -0.1(18) . . . . ?
C019 C00T C013 C01C 0.4(14) . . . . ?
C019 C017 C01A C01C 0.5(18) . . . . ?
C01A C017 C019 C00T -0.4(16) . . . . ?
C01B C00L C00V C016 -0.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.490(12)
2 0.510(12)

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2349447'
loop_
_audit_author_name
_audit_author_address
'jianbin luo'
;sun yat sen university
China
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_b                   
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Br2A            2.71 eA-3
RESPONSE: Residual density near heavy atom
;
# Added during the CSD deposition process: ??? 18 ?? 2024 06:46 ??
# end Validation Reply Form

_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C44 H46 P2'
_chemical_formula_sum            'C44 H46 Br4 Mn P2'
_chemical_formula_weight         1011.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         chonMnBr
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.4957(10)
_cell_length_b                   33.2381(11)
_cell_length_c                   16.6711(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8586.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11783
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      25.5790
_cell_measurement_theta_min      2.4200
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.576
_exptl_absorpt_coefficient_mu    4.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50137
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  13.00   0.50    3.00    --    6.23  88.00 -65.00   54
  2  ω    -18.00  27.00   0.50    3.00    --   -5.44 -99.00   0.00   90
  3  ω    -15.00  39.00   0.50    3.00    --    6.23 -99.00   0.00  108
  4  ω    -16.00  28.00   0.50    3.00    --   -5.44 -99.00  30.00   88
  5  ω    -15.00  30.00   0.50    3.00    --    6.23 -88.00 178.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0182705000
_diffrn_orient_matrix_UB_12      -0.0344606000
_diffrn_orient_matrix_UB_13      0.0106565000
_diffrn_orient_matrix_UB_21      0.0276323000
_diffrn_orient_matrix_UB_22      0.0058074000
_diffrn_orient_matrix_UB_23      0.0159937000
_diffrn_orient_matrix_UB_31      -0.0267131000
_diffrn_orient_matrix_UB_32      0.0295501000
_diffrn_orient_matrix_UB_33      0.0092749000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5330
_reflns_number_total             7565
_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 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.672
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7565
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.088
_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)+(0.1098P)²+55.2052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Mn1-Br4 \\sim Mn1-Br4A
 with sigma of 0.02
 Mn1-Br1 \\sim Mn1-Br1A
 with sigma of 0.02
 Br2-Mn1 \\sim Br2A-Mn1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Others
 Sof(Br4A)=1-FVAR(1)
 Sof(Br4)=FVAR(1)
 Sof(Br1A)=1-FVAR(2)
 Sof(Br1)=FVAR(2)
 Sof(Br2A)=1-FVAR(3)
 Sof(Br2)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C18(H18A,H18B), C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B), C4(H4A,
 H4B), C5(H5A,H5B), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C11(H11), C10(H10), C9(H9), C8(H8), C7(H7), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
5.c Fitted hexagon refined as free rotating group:
 C31(C32,C33,C34,C35,C36), C38(C39,C40,C41,C42,C43), C12(C13,C14,C15,C16,C17),
 C6(C11,C10,C9,C8,C7), C25(C26,C27,C28,C29,C30), C19(C20,C21,C22,C23,C24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br3 Br 0.16503(6) 0.17542(2) 0.49387(4) 0.0475(3) Uani 1 1 d . . . . .
Br2 Br 0.40296(12) 0.11911(5) 0.4741(2) 0.0614(8) Uani 0.654(8) 1 d D U P A 1
Mn1 Mn 0.25482(13) 0.11232(5) 0.50255(8) 0.0748(5) Uani 1 1 d D . . . .
Br4 Br 0.17517(17) 0.06359(9) 0.3931(4) 0.0582(14) Uani 0.463(9) 1 d D U P A 1
P2 P 0.39171(14) 0.45332(6) 0.65384(13) 0.0420(5) Uani 1 1 d . U . . .
P1 P 0.74275(15) 0.24538(6) 0.73766(12) 0.0444(5) Uani 1 1 d . U . . .
Br1 Br 0.21372(18) 0.07810(8) 0.63269(15) 0.0671(11) Uani 0.405(4) 1 d D U P A
1
C31 C 0.4109(4) 0.48741(14) 0.7352(3) 0.0462(19) Uani 1 1 d G U . . .
C32 C 0.4739(3) 0.51708(15) 0.7301(2) 0.048(2) Uani 1 1 d G U . . .
H32 H 0.5052 0.5207 0.6817 0.058 Uiso 1 1 calc R U . . .
C33 C 0.4910(3) 0.54149(14) 0.7960(3) 0.056(2) Uani 1 1 d G U . . .
H33 H 0.5340 0.5618 0.7925 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4451(4) 0.53621(15) 0.8668(3) 0.055(2) Uani 1 1 d G U . . .
H34 H 0.4568 0.5529 0.9118 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3821(4) 0.50653(17) 0.8719(3) 0.064(3) Uani 1 1 d G U . . .
H35 H 0.3508 0.5029 0.9203 0.077 Uiso 1 1 calc R U . . .
C36 C 0.3650(3) 0.48213(15) 0.8061(3) 0.061(2) Uani 1 1 d G U . . .
H36 H 0.3220 0.4618 0.8095 0.073 Uiso 1 1 calc R U . . .
C38 C 0.4202(3) 0.44760(15) 0.4894(3) 0.0459(19) Uani 1 1 d G U . . .
C39 C 0.4848(3) 0.42156(16) 0.4639(3) 0.052(2) Uani 1 1 d G U . . .
H39 H 0.5369 0.4194 0.4936 0.062 Uiso 1 1 calc R U . . .
C40 C 0.4731(4) 0.39867(16) 0.3949(3) 0.068(3) Uani 1 1 d G U . . .
H40 H 0.5173 0.3809 0.3775 0.082 Uiso 1 1 calc R U . . .
C41 C 0.3969(5) 0.40183(18) 0.3515(3) 0.076(3) Uani 1 1 d G U . . .
H41 H 0.3889 0.3862 0.3044 0.092 Uiso 1 1 calc R U . . .
C42 C 0.3323(4) 0.4279(2) 0.3769(3) 0.078(3) Uani 1 1 d G U . . .
H42 H 0.2802 0.4300 0.3472 0.094 Uiso 1 1 calc R U . . .
C43 C 0.3439(3) 0.45076(17) 0.4459(4) 0.058(2) Uani 1 1 d G U . . .
H43 H 0.2998 0.4686 0.4633 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4367(5) 0.4740(2) 0.5630(5) 0.0447(18) Uani 1 1 d . U . . .
H37A H 0.4115 0.5009 0.5536 0.054 Uiso 1 1 calc R U . . .
H37B H 0.4997 0.4774 0.5701 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8422(3) 0.24411(17) 0.6870(3) 0.051(2) Uani 1 1 d G U . . .
C13 C 0.9002(4) 0.21306(16) 0.7018(3) 0.063(2) Uani 1 1 d G U . . .
H13 H 0.8873 0.1933 0.7411 0.076 Uiso 1 1 calc R U . . .
C14 C 0.9771(4) 0.21098(18) 0.6591(4) 0.072(3) Uani 1 1 d G U . . .
H14 H 1.0167 0.1898 0.6692 0.086 Uiso 1 1 calc R U . . .
C15 C 0.9961(4) 0.2400(2) 0.6016(4) 0.078(3) Uani 1 1 d G U . . .
H15 H 1.0486 0.2385 0.5724 0.094 Uiso 1 1 calc R U . . .
C16 C 0.9381(5) 0.27100(19) 0.5868(4) 0.108(5) Uani 1 1 d G U . . .
H16 H 0.9510 0.2908 0.5475 0.129 Uiso 1 1 calc R U . . .
C17 C 0.8612(4) 0.27308(16) 0.6295(4) 0.078(3) Uani 1 1 d G U . . .
H17 H 0.8216 0.2943 0.6194 0.094 Uiso 1 1 calc R U . . .
C18 C 0.7558(6) 0.2330(2) 0.8421(4) 0.049(2) Uani 1 1 d . U . . .
H18A H 0.6982 0.2273 0.8651 0.059 Uiso 1 1 calc R U . . .
H18B H 0.7903 0.2080 0.8460 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6724(4) 0.20891(14) 0.6939(3) 0.049(2) Uani 1 1 d G U . . .
C11 C 0.6687(4) 0.17044(15) 0.7264(3) 0.055(2) Uani 1 1 d G U . . .
H11 H 0.7023 0.1639 0.7722 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6157(5) 0.14149(13) 0.6917(4) 0.071(3) Uani 1 1 d G U . . .
H10 H 0.6131 0.1152 0.7139 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5665(5) 0.15101(18) 0.6247(4) 0.091(4) Uani 1 1 d G U . . .
H9 H 0.5303 0.1312 0.6010 0.109 Uiso 1 1 calc R U . . .
C8 C 0.5703(6) 0.1895(2) 0.5922(4) 0.110(5) Uani 1 1 d G U . . .
H8 H 0.5367 0.1960 0.5463 0.132 Uiso 1 1 calc R U . . .
C7 C 0.6232(5) 0.21844(15) 0.6268(4) 0.089(4) Uani 1 1 d G U . . .
H7 H 0.6258 0.2447 0.6046 0.107 Uiso 1 1 calc R U . . .
C25 C 0.2793(3) 0.4473(2) 0.6380(4) 0.061(2) Uani 1 1 d G U . . .
C26 C 0.2279(5) 0.4816(2) 0.6364(5) 0.109(5) Uani 1 1 d G U . . .
H26 H 0.2515 0.5069 0.6509 0.131 Uiso 1 1 calc R U . . .
C27 C 0.1419(5) 0.4787(3) 0.6134(6) 0.149(7) Uani 1 1 d G U . . .
H27 H 0.1067 0.5022 0.6123 0.179 Uiso 1 1 calc R U . . .
C28 C 0.1072(3) 0.4417(4) 0.5922(5) 0.132(7) Uani 1 1 d G U . . .
H28 H 0.0484 0.4397 0.5766 0.158 Uiso 1 1 calc R U . . .
C29 C 0.1587(6) 0.4074(3) 0.5939(5) 0.122(6) Uani 1 1 d G U . . .
H29 H 0.1350 0.3821 0.5794 0.146 Uiso 1 1 calc R U . . .
C30 C 0.2447(5) 0.41024(19) 0.6168(5) 0.087(4) Uani 1 1 d G U . . .
H30 H 0.2799 0.3868 0.6180 0.104 Uiso 1 1 calc R U . . .
C1 C 0.6956(7) 0.2954(3) 0.7264(5) 0.059(2) Uani 1 1 d . U . . .
H1A H 0.7351 0.3149 0.7525 0.071 Uiso 1 1 calc R U . . .
H1B H 0.6949 0.3019 0.6685 0.071 Uiso 1 1 calc R U . . .
C19 C 0.7982(4) 0.26454(16) 0.8914(3) 0.060(3) Uani 1 1 d G U . . .
C20 C 0.8864(4) 0.2715(2) 0.8859(4) 0.082(3) Uani 1 1 d G U . . .
H20 H 0.9207 0.2557 0.8506 0.099 Uiso 1 1 calc R U . . .
C21 C 0.9245(5) 0.3015(3) 0.9320(5) 0.117(6) Uani 1 1 d G U . . .
H21 H 0.9848 0.3062 0.9283 0.141 Uiso 1 1 calc R U . . .
C22 C 0.8743(7) 0.3245(2) 0.9837(4) 0.112(6) Uani 1 1 d G U . . .
H22 H 0.9003 0.3450 1.0152 0.134 Uiso 1 1 calc R U . . .
C23 C 0.7861(7) 0.3176(2) 0.9892(4) 0.111(5) Uani 1 1 d G U . . .
H23 H 0.7517 0.3333 1.0244 0.133 Uiso 1 1 calc R U . . .
C24 C 0.7480(4) 0.2876(2) 0.9430(4) 0.087(4) Uani 1 1 d G U . . .
H24 H 0.6877 0.2828 0.9468 0.104 Uiso 1 1 calc R U . . .
C3 C 0.5711(8) 0.3467(3) 0.7346(5) 0.077(3) Uani 1 1 d . U . . .
H3A H 0.6053 0.3679 0.7616 0.093 Uiso 1 1 calc R U . . .
H3B H 0.5751 0.3508 0.6759 0.093 Uiso 1 1 calc R U . . .
C2 C 0.6082(8) 0.3028(3) 0.7581(6) 0.078(3) Uani 1 1 d . U . . .
H2A H 0.6093 0.3002 0.8172 0.094 Uiso 1 1 calc R U . . .
H2B H 0.5686 0.2820 0.7369 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4780(9) 0.3489(3) 0.7612(7) 0.088(4) Uani 1 1 d . U . . .
H4A H 0.4747 0.3411 0.8184 0.106 Uiso 1 1 calc R U . . .
H4B H 0.4441 0.3291 0.7301 0.106 Uiso 1 1 calc R U . . .
C5 C 0.4359(9) 0.3914(3) 0.7509(7) 0.089(3) Uani 1 1 d . U . . .
H5A H 0.3735 0.3895 0.7632 0.106 Uiso 1 1 calc R U . . .
H5B H 0.4622 0.4103 0.7897 0.106 Uiso 1 1 calc R U . . .
C44 C 0.4463(7) 0.4064(2) 0.6740(6) 0.064(3) Uani 1 1 d . U . . .
H44A H 0.4253 0.3860 0.6354 0.076 Uiso 1 1 calc R U . . .
H44B H 0.5088 0.4102 0.6640 0.076 Uiso 1 1 calc R U . . .
Br4A Br 0.1958(2) 0.05712(7) 0.4433(4) 0.0718(14) Uani 0.537(9) 1 d D U P A 2
Br1A Br 0.2980(3) 0.10620(10) 0.65130(12) 0.153(2) Uani 0.595(4) 1 d D U P A 2
Br2A Br 0.4056(2) 0.12170(10) 0.4219(4) 0.0675(17) Uani 0.346(8) 1 d D U P A 2


_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
Br3 Mn1 2.5211(15) . ?
Br2 Mn1 2.355(3) . ?
Mn1 Br4 2.734(4) . ?
Mn1 Br1 2.531(2) . ?
Mn1 Br4A 2.275(4) . ?
Mn1 Br1A 2.577(2) . ?
Mn1 Br2A 2.714(4) . ?
P2 C31 1.792(4) . ?
P2 C37 1.803(8) . ?
P2 C25 1.773(5) . ?
P2 C44 1.807(9) . ?
P1 C12 1.758(5) . ?
P1 C18 1.800(8) . ?
P1 C6 1.786(4) . ?
P1 C1 1.826(9) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C38 C37 1.531(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.485(9) . ?
C6 C11 1.3900 . ?
C6 C7 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 H7 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.475(15) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.614(15) . ?
C3 C4 1.511(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.565(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C44 1.385(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

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
Br3 Mn1 Br4 101.85(11) . . ?
Br3 Mn1 Br1 106.51(8) . . ?
Br3 Mn1 Br1A 105.33(7) . . ?
Br3 Mn1 Br2A 110.55(11) . . ?
Br2 Mn1 Br3 116.53(8) . . ?
Br2 Mn1 Br4 111.25(10) . . ?
Br2 Mn1 Br1 117.45(12) . . ?
Br1 Mn1 Br4 101.09(16) . . ?
Br4A Mn1 Br3 115.10(15) . . ?
Br4A Mn1 Br1A 117.29(19) . . ?
Br4A Mn1 Br2A 102.93(13) . . ?
Br1A Mn1 Br2A 105.20(19) . . ?
C31 P2 C37 109.3(3) . . ?
C31 P2 C44 109.1(4) . . ?
C37 P2 C44 107.7(4) . . ?
C25 P2 C31 110.3(3) . . ?
C25 P2 C37 107.3(4) . . ?
C25 P2 C44 113.0(4) . . ?
C12 P1 C18 111.1(4) . . ?
C12 P1 C6 108.8(3) . . ?
C12 P1 C1 108.9(4) . . ?
C18 P1 C1 110.6(4) . . ?
C6 P1 C18 108.0(3) . . ?
C6 P1 C1 109.4(4) . . ?
C32 C31 P2 121.3(3) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 P2 118.6(3) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 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 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C39 C38 C43 120.0 . . ?
C39 C38 C37 118.8(5) . . ?
C43 C38 C37 121.1(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
P2 C37 H37A 109.0 . . ?
P2 C37 H37B 109.0 . . ?
C38 C37 P2 113.0(5) . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C13 C12 P1 120.0(3) . . ?
C13 C12 C17 120.0 . . ?
C17 C12 P1 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
P1 C18 H18A 108.5 . . ?
P1 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 P1 115.1(5) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C11 C6 P1 119.4(3) . . ?
C11 C6 C7 120.0 . . ?
C7 C6 P1 120.6(3) . . ?
C6 C11 H11 120.0 . . ?
C6 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 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 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C26 C25 P2 118.3(4) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 P2 121.1(4) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
P1 C1 H1A 107.6 . . ?
P1 C1 H1B 107.6 . . ?
H1A C1 H1B 107.0 . . ?
C2 C1 P1 118.9(7) . . ?
C2 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 C18 119.0(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
H3A C3 H3B 108.4 . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C4 C3 C2 108.2(9) . . ?
C1 C2 C3 113.0(9) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C3 C4 C5 114.2(11) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C44 C5 C4 112.2(10) . . ?
C44 C5 H5A 109.2 . . ?
C44 C5 H5B 109.2 . . ?
P2 C44 H44A 108.4 . . ?
P2 C44 H44B 108.4 . . ?
C5 C44 P2 115.4(8) . . ?
C5 C44 H44A 108.4 . . ?
C5 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?

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
P2 C31 C32 C33 -176.0(4) . . . . ?
P2 C31 C36 C35 176.1(4) . . . . ?
P2 C25 C26 C27 171.3(5) . . . . ?
P2 C25 C30 C29 -171.0(5) . . . . ?
P1 C12 C13 C14 177.0(5) . . . . ?
P1 C12 C17 C16 -177.0(5) . . . . ?
P1 C18 C19 C20 -74.4(7) . . . . ?
P1 C18 C19 C24 104.9(6) . . . . ?
P1 C6 C11 C10 -178.5(5) . . . . ?
P1 C6 C7 C8 178.5(5) . . . . ?
P1 C1 C2 C3 -173.3(7) . . . . ?
C31 P2 C37 C38 -177.7(5) . . . . ?
C31 P2 C25 C26 46.2(5) . . . . ?
C31 P2 C25 C30 -142.6(4) . . . . ?
C31 P2 C44 C5 45.9(10) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C39 C38 C37 P2 -97.8(5) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C43 C38 C37 P2 85.3(6) . . . . ?
C37 P2 C31 C32 -18.6(5) . . . . ?
C37 P2 C31 C36 165.3(4) . . . . ?
C37 P2 C25 C26 -72.8(5) . . . . ?
C37 P2 C25 C30 98.4(5) . . . . ?
C37 P2 C44 C5 164.5(9) . . . . ?
C37 C38 C39 C40 -176.9(5) . . . . ?
C37 C38 C43 C42 176.8(6) . . . . ?
C12 P1 C18 C19 72.3(7) . . . . ?
C12 P1 C6 C11 93.0(4) . . . . ?
C12 P1 C6 C7 -85.5(5) . . . . ?
C12 P1 C1 C2 174.8(7) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C18 P1 C12 C13 42.7(5) . . . . ?
C18 P1 C12 C17 -140.3(4) . . . . ?
C18 P1 C6 C11 -27.7(6) . . . . ?
C18 P1 C6 C7 153.8(5) . . . . ?
C18 P1 C1 C2 -62.8(9) . . . . ?
C18 C19 C20 C21 179.3(6) . . . . ?
C18 C19 C24 C23 -179.3(6) . . . . ?
C6 P1 C12 C13 -76.0(4) . . . . ?
C6 P1 C12 C17 101.0(4) . . . . ?
C6 P1 C18 C19 -168.5(6) . . . . ?
C6 P1 C1 C2 56.0(8) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C25 P2 C31 C32 -136.4(4) . . . . ?
C25 P2 C31 C36 47.5(4) . . . . ?
C25 P2 C37 C38 -58.1(6) . . . . ?
C25 P2 C44 C5 -77.1(10) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C1 P1 C12 C13 164.8(4) . . . . ?
C1 P1 C12 C17 -18.2(5) . . . . ?
C1 P1 C18 C19 -48.7(8) . . . . ?
C1 P1 C6 C11 -148.2(5) . . . . ?
C1 P1 C6 C7 33.3(5) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C3 C4 C5 C44 51.9(15) . . . . ?
C2 C3 C4 C5 173.8(9) . . . . ?
C4 C3 C2 C1 173.2(9) . . . . ?
C4 C5 C44 P2 174.8(9) . . . . ?
C44 P2 C31 C32 98.9(5) . . . . ?
C44 P2 C31 C36 -77.1(5) . . . . ?
C44 P2 C37 C38 63.9(6) . . . . ?
C44 P2 C25 C26 168.6(5) . . . . ?
C44 P2 C25 C30 -20.2(6) . . . . ?

_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 1.945
_oxdiff_exptl_absorpt_empirical_full_min 0.639
####################################################################### 
# 
# 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_8808-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2349450'
loop_
_audit_author_name
_audit_author_address
'jianbin luo'
;sun yat sen university
China
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C44 H42 F4 P2, C H4 O'
_chemical_formula_sum            'C45 H46 Br4 F4 Mn O P2'
_chemical_formula_weight         1115.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONMnBr
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.8477(3)
_cell_length_b                   19.6629(4)
_cell_length_c                   19.6960(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.412(2)
_cell_angle_gamma                90
_cell_volume                     4567.93(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19230
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      30.9530
_cell_measurement_theta_min      2.0850
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    3.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.710
_diffrn_reflns_theta_min         2.013
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  67.00   0.50    0.20    --   -5.52  73.00 -27.00  190
  2  ω    -77.00  17.00   0.50    0.20    --   -5.52 -73.00-156.00  188
  3  ω    -18.00  36.00   0.50    0.20    --    6.22 -99.00 -30.00  108
  4  ω    -18.00  28.00   0.50    0.20    --   -5.52 -99.00   0.00   92
  5  ω    -18.00  28.00   0.50    0.20    --   -5.52 -99.00  60.00   92
  6  ω    -19.00   6.00   0.50    0.20    --   -5.51  38.00  90.00   50
  7  ω    -13.00  25.00   0.50    0.20    --   -5.51 -99.00 -90.00   76
  8  ω     17.00  62.00   0.50    0.20    --   -5.51  38.00  90.00   90
  9  ω     -8.00  24.00   0.50    0.20    --    6.29 -99.00 -60.00   64
 10  ω      2.00  30.00   0.50    0.20    --    6.29 -77.00  60.00   56
 11  ω    -67.00 -38.00   0.50    0.20    --    6.29 -77.00  60.00   58
 12  ω    -18.00   7.00   0.50    0.20    --   -5.51 -99.00-180.00   50
 13  ω    -29.00  67.00   0.50    0.20    --   -5.51  77.00 150.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0053501000
_diffrn_orient_matrix_UB_12      0.0008506000
_diffrn_orient_matrix_UB_13      -0.0355576000
_diffrn_orient_matrix_UB_21      -0.0351406000
_diffrn_orient_matrix_UB_22      0.0292567000
_diffrn_orient_matrix_UB_23      -0.0031857000
_diffrn_orient_matrix_UB_31      0.0485129000
_diffrn_orient_matrix_UB_32      0.0210782000
_diffrn_orient_matrix_UB_33      0.0058394000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.748
_reflns_number_gt                10023
_reflns_number_total             11535
_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 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 4171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         11535
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.046
_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)+(0.0327P)²+3.4090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0734
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C38(H38A,H38B), C1(H1A,H1B), C19(H19A,H19B), C6(H6A,H6B), C3(H3A,
 H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C8(H8), C11(H11), C10(H10), C29(H29), C14(H14), C15(H15), C30(H30),
 C37(H37), C16(H16), C12(H12), C18(H18), C9(H9), C31(H31), C17(H17), C34(H34),
 C44(H44), C35(H35), C27(H27), C36(H36), C33(H33), C24(H24), C25(H25), C42(H42),
  C23(H23), C43(H43)
2.c Idealised Me refined as rotating group:
 C(HA,HB,HC)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Br3 Br 0.33531(4) 0.84184(2) 0.23020(3) 0.02149(11) Uani 1 1 d . . . . .
Br1 Br 0.32760(4) 0.66359(2) 0.33795(2) 0.02127(11) Uani 1 1 d . . . . .
Br4 Br 0.39474(4) 0.66401(3) 0.13666(2) 0.02285(11) Uani 1 1 d . . . . .
Br2 Br 0.06948(4) 0.70274(3) 0.19730(3) 0.02478(12) Uani 1 1 d . . . . .
Mn1 Mn 0.27833(6) 0.71802(4) 0.22332(4) 0.01714(15) Uani 1 1 d . . . . .
P2 P 0.47089(10) 0.54921(6) 0.75854(6) 0.0172(2) Uani 1 1 d . . . . .
P1 P 0.60549(11) 0.81747(6) 0.43495(7) 0.0163(2) Uani 1 1 d . . . . .
F3 F 0.7186(3) 0.4771(2) 0.7042(2) 0.0503(10) Uani 1 1 d . . . . .
F2 F 0.3455(3) 0.7252(2) 0.49836(19) 0.0444(9) Uani 1 1 d . . . . .
F1 F 0.2399(4) 0.7580(3) 0.6054(2) 0.0648(12) Uani 1 1 d . . . . .
C28 C 0.1476(4) 0.4898(3) 0.6974(3) 0.0235(11) Uani 1 1 d . . . . .
H28 H 0.1062 0.4487 0.6897 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6100(4) 0.7520(3) 0.3092(2) 0.0203(10) Uani 1 1 d . . . . .
H8 H 0.5303 0.7587 0.3027 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8432(4) 0.7321(3) 0.3285(3) 0.0244(11) Uani 1 1 d . . . . .
H11 H 0.9228 0.7248 0.3346 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7810(4) 0.7080(3) 0.2704(3) 0.0234(11) Uani 1 1 d . . . . .
H10 H 0.8184 0.6846 0.2367 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6148(4) 0.6939(2) 0.5018(3) 0.0226(10) Uani 1 1 d . . . . .
H2A H 0.5521 0.6871 0.4655 0.027 Uiso 1 1 calc R U . . .
H2B H 0.6833 0.6713 0.4873 0.027 Uiso 1 1 calc R U . . .
C29 C 0.0943(4) 0.5524(3) 0.6845(3) 0.0239(11) Uani 1 1 d . . . . .
H29 H 0.0164 0.5537 0.6678 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6447(4) 0.9463(2) 0.3885(3) 0.0203(10) Uani 1 1 d . . . . .
H14 H 0.6206 0.9283 0.3447 0.024 Uiso 1 1 calc R U . . .
C38 C 0.5201(4) 0.4629(2) 0.7702(3) 0.0230(10) Uani 1 1 d . . . . .
H38A H 0.4687 0.4381 0.7984 0.028 Uiso 1 1 calc R U . . .
H38B H 0.5168 0.4402 0.7252 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6726(4) 1.0142(3) 0.3954(3) 0.0244(11) Uani 1 1 d . . . . .
H15 H 0.6682 1.0429 0.3564 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1531(4) 0.6122(3) 0.6958(3) 0.0248(11) Uani 1 1 d . . . . .
H30 H 0.1158 0.6544 0.6869 0.030 Uiso 1 1 calc R U . . .
F4 F 0.9273(4) 0.4696(2) 0.7643(3) 0.0688(13) Uani 1 1 d . . . . .
C1 C 0.6376(4) 0.7702(2) 0.5120(2) 0.0207(10) Uani 1 1 d . . . . .
H1A H 0.7184 0.7770 0.5285 0.025 Uiso 1 1 calc R U . . .
H1B H 0.5911 0.7876 0.5474 0.025 Uiso 1 1 calc R U . . .
C37 C 0.4528(4) 0.5689(3) 0.8949(3) 0.0259(11) Uani 1 1 d . . . . .
H37 H 0.4037 0.5307 0.8914 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4531(4) 0.8187(3) 0.4147(3) 0.0218(10) Uani 1 1 d . . . . .
H19A H 0.4335 0.8511 0.3770 0.026 Uiso 1 1 calc R U . . .
H19B H 0.4270 0.7729 0.3992 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7072(5) 1.0406(3) 0.4593(3) 0.0269(11) Uani 1 1 d . . . . .
H16 H 0.7269 1.0873 0.4640 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5010(4) 0.5933(3) 0.8373(2) 0.0193(10) Uani 1 1 d . . . . .
C12 C 0.7895(4) 0.7667(3) 0.3777(3) 0.0214(10) Uani 1 1 d . . . . .
H12 H 0.8319 0.7834 0.4176 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6853(4) 0.9304(3) 0.5100(3) 0.0245(11) Uani 1 1 d . . . . .
H18 H 0.6891 0.9018 0.5490 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3222(4) 0.5491(2) 0.7332(2) 0.0185(10) Uani 1 1 d . . . . .
C7 C 0.6722(4) 0.7769(2) 0.3678(2) 0.0182(10) Uani 1 1 d . . . . .
C13 C 0.6517(4) 0.9041(3) 0.4454(2) 0.0186(10) Uani 1 1 d . . . . .
C9 C 0.6648(4) 0.7176(3) 0.2608(3) 0.0221(10) Uani 1 1 d . . . . .
H9 H 0.6229 0.7005 0.2210 0.027 Uiso 1 1 calc R U . . .
C31 C 0.2672(4) 0.6110(2) 0.7200(3) 0.0221(10) Uani 1 1 d . . . . .
H31 H 0.3077 0.6524 0.7276 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5396(4) 0.5898(2) 0.6921(2) 0.0199(10) Uani 1 1 d . . . . .
H6A H 0.5217 0.6390 0.6916 0.024 Uiso 1 1 calc R U . . .
H6B H 0.6227 0.5847 0.7016 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7132(5) 0.9990(3) 0.5165(3) 0.0278(12) Uani 1 1 d . . . . .
H17 H 0.7364 1.0174 0.5602 0.033 Uiso 1 1 calc R U . . .
O1 O 0.3695(5) 0.8819(4) 0.0651(3) 0.0722(17) Uani 1 1 d . . . . .
H1 H 0.3594 0.8699 0.1050 0.108 Uiso 1 1 calc R U . . .
C34 C 0.5964(5) 0.6813(3) 0.9059(3) 0.0312(13) Uani 1 1 d . . . . .
H34 H 0.6450 0.7199 0.9099 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5835(4) 0.6623(2) 0.5681(3) 0.0221(10) Uani 1 1 d . . . . .
H3A H 0.6421 0.6748 0.6051 0.027 Uiso 1 1 calc R U . . .
H3B H 0.5107 0.6820 0.5794 0.027 Uiso 1 1 calc R U . . .
C44 C 0.6552(5) 0.4454(3) 0.8778(4) 0.0424(17) Uani 1 1 d . . . . .
H44 H 0.5924 0.4395 0.9039 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3427(5) 0.7885(3) 0.5145(3) 0.0325(14) Uani 1 1 d . . . . .
C39 C 0.6401(4) 0.4587(3) 0.8042(3) 0.0296(13) Uani 1 1 d . . . . .
C4 C 0.5721(5) 0.5853(3) 0.5660(3) 0.0290(12) Uani 1 1 d . . . . .
H4A H 0.6485 0.5645 0.5718 0.035 Uiso 1 1 calc R U . . .
H4B H 0.5353 0.5713 0.5210 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5478(5) 0.6571(3) 0.9625(3) 0.0343(13) Uani 1 1 d . . . . .
H35 H 0.5633 0.6793 1.0052 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5020(5) 0.5593(3) 0.6223(3) 0.0253(11) Uani 1 1 d . . . . .
H5A H 0.4212 0.5705 0.6100 0.030 Uiso 1 1 calc R U . . .
H5B H 0.5087 0.5091 0.6251 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2618(4) 0.4880(2) 0.7216(2) 0.0200(10) Uani 1 1 d . . . . .
H27 H 0.2988 0.4456 0.7303 0.024 Uiso 1 1 calc R U . . .
C36 C 0.4776(5) 0.6014(3) 0.9576(3) 0.0310(13) Uani 1 1 d . . . . .
H36 H 0.4458 0.5849 0.9970 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5737(4) 0.6489(3) 0.8429(3) 0.0255(11) Uani 1 1 d . . . . .
H33 H 0.6077 0.6649 0.8041 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3263(6) 0.9222(4) 0.5541(4) 0.0500(18) Uani 1 1 d . . . . .
H24 H 0.3206 0.9683 0.5678 0.060 Uiso 1 1 calc R U . . .
C20 C 0.3927(4) 0.8392(3) 0.4759(3) 0.0293(12) Uani 1 1 d . . . . .
C25 C 0.3842(5) 0.9058(4) 0.4957(4) 0.0450(17) Uani 1 1 d . . . . .
H25 H 0.4168 0.9409 0.4707 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2872(5) 0.8060(4) 0.5713(3) 0.0444(17) Uani 1 1 d . . . . .
C42 C 0.8561(6) 0.4500(3) 0.8707(4) 0.0454(17) Uani 1 1 d . . . . .
H42 H 0.9305 0.4475 0.8932 0.054 Uiso 1 1 calc R U . . .
C40 C 0.7311(5) 0.4675(3) 0.7699(3) 0.0383(14) Uani 1 1 d . . . . .
C23 C 0.2788(6) 0.8720(4) 0.5905(4) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.2402 0.8833 0.6291 0.065 Uiso 1 1 calc R U . . .
C41 C 0.8443(6) 0.4616(3) 0.8029(4) 0.0484(18) Uani 1 1 d . . . . .
C43 C 0.7682(6) 0.4419(4) 0.9077(4) 0.0514(18) Uani 1 1 d . . . . .
H43 H 0.7820 0.4336 0.9552 0.062 Uiso 1 1 calc R U . . .
C C 0.4575(7) 0.8384(4) 0.0386(4) 0.059(2) Uani 1 1 d . . . . .
HA H 0.4654 0.8503 -0.0090 0.089 Uiso 1 1 calc R U . . .
HB H 0.4352 0.7905 0.0414 0.089 Uiso 1 1 calc R U . . .
HC H 0.5300 0.8455 0.0659 0.089 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
Br3 Mn1 2.5267(8) . ?
Br1 Mn1 2.5170(9) . ?
Br4 Mn1 2.5273(9) . ?
Br2 Mn1 2.4973(8) . ?
P2 C38 1.802(5) . ?
P2 C32 1.783(5) . ?
P2 C26 1.785(5) . ?
P2 C6 1.792(5) . ?
P1 C1 1.791(5) . ?
P1 C19 1.813(5) . ?
P1 C7 1.791(5) . ?
P1 C13 1.795(5) . ?
F3 C40 1.302(7) . ?
F2 C21 1.287(7) . ?
F1 C22 1.315(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(7) . ?
C28 C27 1.392(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.397(7) . ?
C8 C9 1.381(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(7) . ?
C11 C12 1.387(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.534(7) . ?
C2 C3 1.523(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(7) . ?
C14 C13 1.391(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.516(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(7) . ?
F4 C41 1.308(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C32 1.403(7) . ?
C37 C36 1.396(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.513(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(8) . ?
C32 C33 1.390(7) . ?
C12 H12 0.9500 . ?
C12 C7 1.400(7) . ?
C18 H18 0.9500 . ?
C18 C13 1.395(7) . ?
C18 C17 1.391(8) . ?
C26 C31 1.393(7) . ?
C26 C27 1.406(7) . ?
C9 H9 0.9500 . ?
C31 H31 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.528(7) . ?
C17 H17 0.9500 . ?
O1 H1 0.8400 . ?
O1 C 1.481(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(9) . ?
C34 C33 1.398(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(7) . ?
C44 H44 0.9500 . ?
C44 C39 1.467(9) . ?
C44 C43 1.413(9) . ?
C21 C20 1.416(9) . ?
C21 C22 1.393(8) . ?
C39 C40 1.336(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.534(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C27 H27 0.9500 . ?
C36 H36 0.9500 . ?
C33 H33 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.430(10) . ?
C24 C23 1.373(11) . ?
C20 C25 1.374(9) . ?
C25 H25 0.9500 . ?
C22 C23 1.357(11) . ?
C42 H42 0.9500 . ?
C42 C41 1.349(10) . ?
C42 C43 1.336(10) . ?
C40 C41 1.438(10) . ?
C23 H23 0.9500 . ?
C43 H43 0.9500 . ?
C HA 0.9800 . ?
C HB 0.9800 . ?
C HC 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
Br3 Mn1 Br4 106.32(3) . . ?
Br1 Mn1 Br3 108.87(3) . . ?
Br1 Mn1 Br4 109.39(3) . . ?
Br2 Mn1 Br3 112.43(3) . . ?
Br2 Mn1 Br1 105.92(3) . . ?
Br2 Mn1 Br4 113.84(3) . . ?
C32 P2 C38 108.1(2) . . ?
C32 P2 C26 110.8(2) . . ?
C32 P2 C6 110.6(2) . . ?
C26 P2 C38 109.5(2) . . ?
C26 P2 C6 107.5(2) . . ?
C6 P2 C38 110.4(3) . . ?
C1 P1 C19 108.7(2) . . ?
C1 P1 C7 108.8(2) . . ?
C1 P1 C13 110.9(2) . . ?
C7 P1 C19 110.1(2) . . ?
C7 P1 C13 110.9(2) . . ?
C13 P1 C19 107.4(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.7(5) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.6 . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C3 C2 C1 109.9(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
P2 C38 H38A 109.1 . . ?
P2 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 P2 112.7(4) . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
P1 C1 H1A 109.2 . . ?
P1 C1 H1B 109.2 . . ?
C2 C1 P1 112.1(3) . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C32 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C32 119.5(5) . . ?
P1 C19 H19A 109.3 . . ?
P1 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 P1 111.4(3) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C37 C32 P2 118.3(4) . . ?
C33 C32 P2 121.6(4) . . ?
C33 C32 C37 120.0(5) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C7 119.2(5) . . ?
C7 C12 H12 120.4 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C13 119.2(5) . . ?
C31 C26 P2 118.9(4) . . ?
C31 C26 C27 119.6(4) . . ?
C27 C26 P2 121.3(4) . . ?
C8 C7 P1 122.0(4) . . ?
C8 C7 C12 120.3(5) . . ?
C12 C7 P1 117.5(4) . . ?
C14 C13 P1 118.6(4) . . ?
C14 C13 C18 120.3(5) . . ?
C18 C13 P1 121.0(4) . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C30 C31 C26 120.1(5) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
P2 C6 H6A 109.3 . . ?
P2 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 P2 111.6(3) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C O1 H1 109.5 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.8(6) . . ?
C33 C34 H34 120.1 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.3(4) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C39 C44 H44 121.9 . . ?
C43 C44 H44 121.9 . . ?
C43 C44 C39 116.3(7) . . ?
F2 C21 C20 121.7(5) . . ?
F2 C21 C22 117.6(6) . . ?
C22 C21 C20 120.7(6) . . ?
C44 C39 C38 117.9(5) . . ?
C40 C39 C38 122.5(6) . . ?
C40 C39 C44 119.6(5) . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C3 C4 C5 111.5(4) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C6 C5 C4 112.8(4) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C28 C27 C26 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.1(5) . . ?
C35 C36 H36 119.9 . . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(7) . . ?
C21 C20 C19 119.6(5) . . ?
C25 C20 C19 122.2(6) . . ?
C25 C20 C21 118.2(6) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 C24 119.8(7) . . ?
C20 C25 H25 120.1 . . ?
F1 C22 C21 119.3(7) . . ?
F1 C22 C23 119.8(6) . . ?
C23 C22 C21 120.8(7) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C43 C42 C41 123.1(7) . . ?
F3 C40 C39 120.0(6) . . ?
F3 C40 C41 118.3(6) . . ?
C39 C40 C41 121.6(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(7) . . ?
C22 C23 H23 120.1 . . ?
F4 C41 C42 125.5(7) . . ?
F4 C41 C40 116.7(7) . . ?
C42 C41 C40 117.8(6) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 C44 121.6(7) . . ?
C42 C43 H43 119.2 . . ?
O1 C HA 109.5 . . ?
O1 C HB 109.5 . . ?
O1 C HC 109.5 . . ?
HA C HB 109.5 . . ?
HA C HC 109.5 . . ?
HB C HC 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
P2 C38 C39 C44 98.6(5) . . . . ?
P2 C38 C39 C40 -80.6(6) . . . . ?
P2 C32 C33 C34 -178.9(4) . . . . ?
P2 C26 C31 C30 175.6(4) . . . . ?
P2 C26 C27 C28 -175.6(4) . . . . ?
P2 C6 C5 C4 -171.3(4) . . . . ?
P1 C19 C20 C21 -100.8(5) . . . . ?
P1 C19 C20 C25 79.3(6) . . . . ?
F3 C40 C41 F4 3.2(9) . . . . ?
F3 C40 C41 C42 -178.4(6) . . . . ?
F2 C21 C20 C19 -1.2(8) . . . . ?
F2 C21 C20 C25 178.8(5) . . . . ?
F2 C21 C22 F1 -0.4(9) . . . . ?
F2 C21 C22 C23 -178.6(6) . . . . ?
F1 C22 C23 C24 -178.7(6) . . . . ?
C28 C29 C30 C31 0.2(8) . . . . ?
C11 C10 C9 C8 0.6(8) . . . . ?
C11 C12 C7 P1 176.4(4) . . . . ?
C11 C12 C7 C8 0.4(7) . . . . ?
C10 C11 C12 C7 0.0(8) . . . . ?
C2 C3 C4 C5 -160.0(5) . . . . ?
C29 C28 C27 C26 0.4(7) . . . . ?
C29 C30 C31 C26 -0.2(8) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C38 P2 C32 C37 -59.8(4) . . . . ?
C38 P2 C32 C33 117.8(4) . . . . ?
C38 P2 C26 C31 -178.7(4) . . . . ?
C38 P2 C26 C27 -3.4(5) . . . . ?
C38 P2 C6 C5 68.4(4) . . . . ?
C38 C39 C40 F3 -3.2(9) . . . . ?
C38 C39 C40 C41 -178.3(5) . . . . ?
C15 C14 C13 P1 175.9(4) . . . . ?
C15 C14 C13 C18 1.0(7) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C1 P1 C19 C20 49.3(5) . . . . ?
C1 P1 C7 C8 119.9(4) . . . . ?
C1 P1 C7 C12 -56.0(4) . . . . ?
C1 P1 C13 C14 173.1(4) . . . . ?
C1 P1 C13 C18 -12.1(5) . . . . ?
C1 C2 C3 C4 -173.4(5) . . . . ?
C37 C32 C33 C34 -1.4(8) . . . . ?
C19 P1 C1 C2 70.3(4) . . . . ?
C19 P1 C7 C8 0.9(5) . . . . ?
C19 P1 C7 C12 -175.0(4) . . . . ?
C19 P1 C13 C14 -68.2(4) . . . . ?
C19 P1 C13 C18 106.6(4) . . . . ?
C19 C20 C25 C24 -179.9(5) . . . . ?
C32 P2 C38 C39 -48.5(5) . . . . ?
C32 P2 C26 C31 62.2(5) . . . . ?
C32 P2 C26 C27 -122.5(4) . . . . ?
C32 P2 C6 C5 -172.0(4) . . . . ?
C32 C37 C36 C35 0.6(8) . . . . ?
C12 C11 C10 C9 -0.5(8) . . . . ?
C26 P2 C38 C39 -169.3(4) . . . . ?
C26 P2 C32 C37 60.2(5) . . . . ?
C26 P2 C32 C33 -122.2(4) . . . . ?
C26 P2 C6 C5 -50.9(4) . . . . ?
C7 P1 C1 C2 -49.6(4) . . . . ?
C7 P1 C19 C20 168.3(4) . . . . ?
C7 P1 C13 C14 52.1(4) . . . . ?
C7 P1 C13 C18 -133.1(4) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C13 P1 C1 C2 -171.8(3) . . . . ?
C13 P1 C19 C20 -70.8(4) . . . . ?
C13 P1 C7 C8 -117.8(4) . . . . ?
C13 P1 C7 C12 66.3(4) . . . . ?
C13 C14 C15 C16 -0.4(8) . . . . ?
C13 C18 C17 C16 0.2(8) . . . . ?
C9 C8 C7 P1 -176.2(4) . . . . ?
C9 C8 C7 C12 -0.4(7) . . . . ?
C31 C26 C27 C28 -0.3(7) . . . . ?
C6 P2 C38 C39 72.5(4) . . . . ?
C6 P2 C32 C37 179.3(4) . . . . ?
C6 P2 C32 C33 -3.1(5) . . . . ?
C6 P2 C26 C31 -58.7(5) . . . . ?
C6 P2 C26 C27 116.6(4) . . . . ?
C17 C18 C13 P1 -175.7(4) . . . . ?
C17 C18 C13 C14 -0.9(7) . . . . ?
C34 C35 C36 C37 -1.0(9) . . . . ?
C3 C2 C1 P1 -150.9(4) . . . . ?
C3 C4 C5 C6 -48.0(7) . . . . ?
C44 C39 C40 F3 177.7(5) . . . . ?
C44 C39 C40 C41 2.5(9) . . . . ?
C21 C20 C25 C24 0.2(9) . . . . ?
C21 C22 C23 C24 -0.5(10) . . . . ?
C39 C44 C43 C42 -0.3(10) . . . . ?
C39 C40 C41 F4 178.5(6) . . . . ?
C39 C40 C41 C42 -3.1(10) . . . . ?
C35 C34 C33 C32 1.0(8) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C27 C26 C31 C30 0.2(7) . . . . ?
C36 C37 C32 P2 178.2(4) . . . . ?
C36 C37 C32 C33 0.6(8) . . . . ?
C33 C34 C35 C36 0.1(8) . . . . ?
C20 C21 C22 F1 178.8(5) . . . . ?
C20 C21 C22 C23 0.6(9) . . . . ?
C25 C24 C23 C22 0.3(11) . . . . ?
C22 C21 C20 C19 179.6(5) . . . . ?
C22 C21 C20 C25 -0.4(8) . . . . ?
C23 C24 C25 C20 -0.1(10) . . . . ?
C41 C42 C43 C44 -0.4(11) . . . . ?
C43 C44 C39 C38 180.0(5) . . . . ?
C43 C44 C39 C40 -0.8(8) . . . . ?
C43 C42 C41 F4 -179.7(7) . . . . ?
C43 C42 C41 C40 2.0(11) . . . . ?

_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 1.737
_oxdiff_exptl_absorpt_empirical_full_min 0.731
####################################################################### 
# 
# 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_4-4
_database_code_depnum_ccdc_archive 'CCDC 2349451'
loop_
_audit_author_name
_audit_author_address
'jianbin luo'
;sun yat sen university
China
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C44 H42 F4 P2, C H4 O'
_chemical_formula_sum            'C45 H46 Br4 F4 Mn O P2'
_chemical_formula_weight         1115.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONMnPBr
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.5253(2)
_cell_length_b                   19.8357(3)
_cell_length_c                   20.0972(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.2590(10)
_cell_angle_gamma                90
_cell_volume                     4587.04(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26519
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.7530
_cell_measurement_theta_min      2.0860
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54734
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.851
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  79.00   0.50    0.50    --    6.38  57.00 120.00   96
  2  ω     31.00  79.00   0.50    0.50    --    6.38  57.00 120.00   96
  3  ω    -63.00   8.00   0.50    0.50    --    6.38 -57.00 120.00  142
  4  ω    -18.00  28.00   0.50    0.50    --   -5.60 -99.00   0.00   92
  5  ω    -65.00  23.00   0.50    0.50    --    6.38 -57.00-150.00  176
  6  ω    -56.00  13.00   0.50    0.50    --   -5.51 -13.00-136.00  138
  7  ω    -18.00  27.00   0.50    0.50    --   -5.51 -99.00-150.00   90
  8  ω     -4.00  22.00   0.50    0.50    --    6.29 -30.00  75.39   52
  9  ω    -50.00  22.00   0.50    0.50    --    6.29 -31.00-110.65  144
 10  ω    -69.00  22.00   0.50    0.50    --    6.29 -34.00  32.11  182
 11  ω    -64.00  -9.00   0.50    0.50    --    6.29 -34.00 177.31  110
 12  ω     -7.00  22.00   0.50    0.50    --    6.29 -34.00 177.31   58
 13  ω    -47.00 -41.00   0.50    0.50    --    6.29 -34.00 -52.17   12
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0516565000
_diffrn_orient_matrix_UB_12      -0.0186491000
_diffrn_orient_matrix_UB_13      0.0039711000
_diffrn_orient_matrix_UB_21      -0.0332688000
_diffrn_orient_matrix_UB_22      0.0298702000
_diffrn_orient_matrix_UB_23      -0.0047581000
_diffrn_orient_matrix_UB_31      -0.0049195000
_diffrn_orient_matrix_UB_32      -0.0062153000
_diffrn_orient_matrix_UB_33      -0.0348061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.730
_reflns_number_gt                10738
_reflns_number_total             11628
_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 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 4535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         11628
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.035
_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)+(0.0273P)²+2.4628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0556
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C6(H6A,H6B), C2(H2A,H2B), C5(H5A,H5B), C19(H19A,H19B), C1(H1A,
 H1B), C4(H4A,H4B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C8(H8), C29(H29), C10(H10), C31(H31), C11(H11), C27(H27), C30(H30),
 C22(H22), C9(H9), C37(H37), C14(H14), C33(H33), C15(H15), C12(H12), C36(H36),
 C42(H42), C43(H43), C18(H18), C35(H35), C41(H41), C24(H24), C17(H17), C23(H23),
  C34(H34), C16(H16)
2.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.21855(3) 0.16535(2) 0.27620(2) 0.01806(8) Uani 1 1 d . . . . .
Br3 Br 0.46820(3) 0.20270(2) 0.41622(2) 0.02046(8) Uani 1 1 d . . . . .
Br4 Br 0.13145(3) 0.16354(2) 0.47499(2) 0.02004(8) Uani 1 1 d . . . . .
Br2 Br 0.19248(3) 0.33934(2) 0.38236(2) 0.02094(8) Uani 1 1 d . . . . .
Mn1 Mn 0.25521(5) 0.21741(2) 0.38952(3) 0.01476(11) Uani 1 1 d . . . . .
P2 P 0.55697(8) 0.45403(4) 0.35047(4) 0.01418(17) Uani 1 1 d . . . . .
P1 P 0.43477(8) 0.18475(4) 0.66984(4) 0.01363(18) Uani 1 1 d . . . . .
F3 F 0.2997(2) 0.52277(12) 0.41088(11) 0.0304(5) Uani 1 1 d . . . . .
F4 F 0.4566(2) 0.56785(12) 0.20545(10) 0.0262(5) Uani 1 1 d . . . . .
F2 F 0.6948(2) 0.28583(11) 0.60661(11) 0.0263(5) Uani 1 1 d . . . . .
F1 F 0.6309(2) 0.05481(11) 0.63901(12) 0.0304(5) Uani 1 1 d . . . . .
C28 C 0.8845(3) 0.51299(19) 0.41229(19) 0.0213(8) Uani 1 1 d . . . . .
H28 H 0.9248 0.5538 0.4226 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4309(3) 0.24658(18) 0.79418(18) 0.0180(7) Uani 1 1 d . . . . .
H8 H 0.5127 0.2401 0.7983 0.022 Uiso 1 1 calc R U . . .
C38 C 0.5052(3) 0.54020(17) 0.34045(17) 0.0163(7) Uani 1 1 d . . . . .
H38A H 0.5074 0.5623 0.3847 0.020 Uiso 1 1 calc R U . . .
H38B H 0.5582 0.5653 0.3123 0.020 Uiso 1 1 calc R U . . .
C29 C 0.9409(3) 0.45151(19) 0.42046(19) 0.0220(8) Uani 1 1 d . . . . .
H29 H 1.0198 0.4502 0.4368 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2553(3) 0.28898(17) 0.83852(18) 0.0194(7) Uani 1 1 d . . . . .
H10 H 0.2173 0.3112 0.8731 0.023 Uiso 1 1 calc R U . . .
C39 C 0.3838(3) 0.54413(17) 0.30932(17) 0.0165(7) Uani 1 1 d . . . . .
C31 C 0.7674(3) 0.39292(18) 0.38149(18) 0.0207(8) Uani 1 1 d . . . . .
H31 H 0.7274 0.3520 0.3710 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1910(3) 0.26678(18) 0.78232(18) 0.0198(7) Uani 1 1 d . . . . .
H11 H 0.1094 0.2739 0.7783 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7686(3) 0.51447(18) 0.38884(18) 0.0197(7) Uani 1 1 d . . . . .
H27 H 0.7294 0.5564 0.3834 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4868(3) 0.41357(17) 0.41708(18) 0.0189(7) Uani 1 1 d . . . . .
H6A H 0.4015 0.4179 0.4094 0.023 Uiso 1 1 calc R U . . .
H6B H 0.5062 0.3649 0.4175 0.023 Uiso 1 1 calc R U . . .
C32 C 0.5274(3) 0.40899(18) 0.27409(17) 0.0170(7) Uani 1 1 d . . . . .
C26 C 0.7099(3) 0.45491(17) 0.37341(16) 0.0150(7) Uani 1 1 d . . . . .
C2 C 0.4178(3) 0.30758(17) 0.60505(17) 0.0186(7) Uani 1 1 d . . . . .
H2A H 0.3466 0.3287 0.6209 0.022 Uiso 1 1 calc R U . . .
H2B H 0.4819 0.3153 0.6391 0.022 Uiso 1 1 calc R U . . .
C30 C 0.8822(4) 0.39167(19) 0.40480(19) 0.0231(8) Uani 1 1 d . . . . .
H30 H 0.9216 0.3498 0.4102 0.028 Uiso 1 1 calc R U . . .
O1 O 0.1567(4) 0.3785(3) 0.5479(2) 0.0650(12) Uani 1 1 d . . . . .
H1 H 0.1790 0.3604 0.5131 0.097 Uiso 1 1 calc R U . . .
C22 C 0.7354(4) 0.0896(2) 0.5478(2) 0.0272(9) Uani 1 1 d . . . . .
H22 H 0.7449 0.0440 0.5347 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3737(3) 0.27903(18) 0.84469(18) 0.0194(7) Uani 1 1 d . . . . .
H9 H 0.4168 0.2943 0.8835 0.023 Uiso 1 1 calc R U . . .
C40 C 0.3627(3) 0.55813(18) 0.24209(18) 0.0196(7) Uani 1 1 d . . . . .
C37 C 0.5762(3) 0.43266(18) 0.21625(18) 0.0188(7) Uani 1 1 d . . . . .
H37 H 0.6243 0.4716 0.2180 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3904(3) 0.05782(18) 0.71747(18) 0.0189(7) Uani 1 1 d . . . . .
H14 H 0.4154 0.0757 0.7597 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5245(4) 0.44472(19) 0.48524(17) 0.0241(8) Uani 1 1 d . . . . .
H5A H 0.6081 0.4355 0.4953 0.029 Uiso 1 1 calc R U . . .
H5B H 0.5140 0.4942 0.4830 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5917(3) 0.18653(18) 0.68622(17) 0.0167(7) Uani 1 1 d . . . . .
H19A H 0.6150 0.2317 0.7031 0.020 Uiso 1 1 calc R U . . .
H19B H 0.6136 0.1532 0.7213 0.020 Uiso 1 1 calc R U . . .
C33 C 0.4556(3) 0.35233(19) 0.27149(18) 0.0198(7) Uani 1 1 d . . . . .
H33 H 0.4213 0.3369 0.3106 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3668(3) 0.22397(17) 0.73796(16) 0.0152(7) Uani 1 1 d . . . . .
C44 C 0.2843(4) 0.53550(18) 0.34451(19) 0.0234(8) Uani 1 1 d . . . . .
C1 C 0.3981(3) 0.23119(17) 0.59535(17) 0.0163(7) Uani 1 1 d . . . . .
H1A H 0.4460 0.2149 0.5593 0.020 Uiso 1 1 calc R U . . .
H1B H 0.3155 0.2230 0.5815 0.020 Uiso 1 1 calc R U . . .
C15 C 0.3569(3) -0.00944(18) 0.71166(19) 0.0214(8) Uani 1 1 d . . . . .
H15 H 0.3580 -0.0375 0.7500 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3872(3) 0.09899(17) 0.66070(17) 0.0157(7) Uani 1 1 d . . . . .
C25 C 0.7059(3) 0.22076(19) 0.58696(18) 0.0203(7) Uani 1 1 d . . . . .
C12 C 0.2469(3) 0.23400(19) 0.73176(17) 0.0194(7) Uani 1 1 d . . . . .
H12 H 0.2034 0.2185 0.6932 0.023 Uiso 1 1 calc R U . . .
C36 C 0.5537(3) 0.3990(2) 0.15646(18) 0.0237(8) Uani 1 1 d . . . . .
H36 H 0.5861 0.4151 0.1170 0.028 Uiso 1 1 calc R U . . .
C42 C 0.1593(4) 0.5548(2) 0.2485(2) 0.0331(10) Uani 1 1 d . . . . .
H42 H 0.0833 0.5583 0.2280 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6745(3) 0.1056(2) 0.60293(19) 0.0230(8) Uani 1 1 d . . . . .
C43 C 0.1730(4) 0.5408(2) 0.3159(2) 0.0311(9) Uani 1 1 d . . . . .
H43 H 0.1073 0.5350 0.3419 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3523(3) 0.07299(19) 0.59849(19) 0.0221(8) Uani 1 1 d . . . . .
H18 H 0.3501 0.1010 0.5601 0.027 Uiso 1 1 calc R U . . .
C35 C 0.4841(3) 0.3421(2) 0.15413(19) 0.0243(8) Uani 1 1 d . . . . .
H35 H 0.4702 0.3188 0.1131 0.029 Uiso 1 1 calc R U . . .
C41 C 0.2538(4) 0.5637(2) 0.2106(2) 0.0270(9) Uani 1 1 d . . . . .
H41 H 0.2444 0.5733 0.1643 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7678(3) 0.2083(2) 0.53142(19) 0.0248(8) Uani 1 1 d . . . . .
H24 H 0.7997 0.2442 0.5071 0.030 Uiso 1 1 calc R U . . .
C17 C 0.3206(4) 0.00507(19) 0.5933(2) 0.0256(9) Uani 1 1 d . . . . .
H17 H 0.2980 -0.0134 0.5509 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7820(4) 0.1416(2) 0.5122(2) 0.0286(9) Uani 1 1 d . . . . .
H23 H 0.8242 0.1317 0.4742 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4548(4) 0.41655(19) 0.54139(19) 0.0246(8) Uani 1 1 d . . . . .
H4A H 0.4917 0.4308 0.5848 0.030 Uiso 1 1 calc R U . . .
H4B H 0.3752 0.4354 0.5377 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6565(3) 0.17103(19) 0.62494(17) 0.0178(7) Uani 1 1 d . . . . .
C34 C 0.4344(3) 0.3186(2) 0.21125(19) 0.0233(8) Uani 1 1 d . . . . .
H34 H 0.3862 0.2797 0.2091 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4481(4) 0.33977(18) 0.53906(18) 0.0204(8) Uani 1 1 d . . . . .
H3A H 0.5239 0.3219 0.5263 0.024 Uiso 1 1 calc R U . . .
H3B H 0.3888 0.3264 0.5040 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3219(4) -0.03533(19) 0.6494(2) 0.0255(8) Uani 1 1 d . . . . .
H16 H 0.2986 -0.0812 0.6454 0.031 Uiso 1 1 calc R U . . .
C45 C 0.0615(6) 0.3421(3) 0.5708(3) 0.0578(16) Uani 1 1 d . . . . .
H45A H -0.0098 0.3560 0.5457 0.087 Uiso 1 1 calc R U . . .
H45B H 0.0543 0.3513 0.6183 0.087 Uiso 1 1 calc R U . . .
H45C H 0.0742 0.2938 0.5643 0.087 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 2.5145(6) . ?
Br3 Mn1 2.4998(6) . ?
Br4 Mn1 2.5309(6) . ?
Br2 Mn1 2.5260(6) . ?
P2 C38 1.818(3) . ?
P2 C6 1.793(4) . ?
P2 C32 1.792(4) . ?
P2 C26 1.797(4) . ?
P1 C19 1.820(4) . ?
P1 C7 1.793(3) . ?
P1 C1 1.788(3) . ?
P1 C13 1.794(4) . ?
F3 C44 1.359(4) . ?
F4 C40 1.356(4) . ?
F2 C25 1.358(4) . ?
F1 C21 1.355(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C28 C27 1.392(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(5) . ?
C8 C7 1.389(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.502(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C10 C9 1.378(6) . ?
C39 C40 1.387(5) . ?
C39 C44 1.392(5) . ?
C31 H31 0.9500 . ?
C31 C26 1.402(5) . ?
C31 C30 1.379(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.387(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.543(5) . ?
C32 C37 1.400(5) . ?
C32 C33 1.395(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.543(5) . ?
C2 C3 1.530(5) . ?
C30 H30 0.9500 . ?
O1 H1 0.8400 . ?
O1 C45 1.412(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(5) . ?
C22 C23 1.382(6) . ?
C9 H9 0.9500 . ?
C40 C41 1.377(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.386(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(5) . ?
C14 C13 1.402(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.527(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.508(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(5) . ?
C7 C12 1.395(5) . ?
C44 C43 1.380(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C13 C18 1.390(5) . ?
C25 C24 1.381(5) . ?
C25 C20 1.389(5) . ?
C12 H12 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.384(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(7) . ?
C42 C41 1.375(6) . ?
C21 C20 1.391(5) . ?
C43 H43 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.399(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.392(6) . ?
C41 H41 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.391(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(6) . ?
C23 H23 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.525(5) . ?
C34 H34 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C16 H16 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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 Br4 111.66(2) . . ?
Br1 Mn1 Br2 107.99(2) . . ?
Br3 Mn1 Br1 105.00(2) . . ?
Br3 Mn1 Br4 112.92(2) . . ?
Br3 Mn1 Br2 113.48(2) . . ?
Br2 Mn1 Br4 105.81(2) . . ?
C6 P2 C38 110.15(17) . . ?
C6 P2 C26 106.89(17) . . ?
C32 P2 C38 109.19(16) . . ?
C32 P2 C6 110.16(17) . . ?
C32 P2 C26 111.14(16) . . ?
C26 P2 C38 109.28(16) . . ?
C7 P1 C19 109.04(17) . . ?
C7 P1 C13 110.20(16) . . ?
C1 P1 C19 109.08(17) . . ?
C1 P1 C7 108.84(16) . . ?
C1 P1 C13 110.28(16) . . ?
C13 P1 C19 109.38(17) . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
P2 C38 H38A 109.0 . . ?
P2 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 P2 112.8(2) . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 C44 114.5(4) . . ?
C44 C39 C38 123.9(3) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C26 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
P2 C6 H6A 109.3 . . ?
P2 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 P2 111.6(3) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C37 C32 P2 118.6(3) . . ?
C33 C32 P2 121.1(3) . . ?
C33 C32 C37 120.3(3) . . ?
C31 C26 P2 118.1(3) . . ?
C27 C26 P2 121.6(3) . . ?
C27 C26 C31 120.0(3) . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C3 C2 C1 109.8(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C45 O1 H1 109.5 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.3(4) . . ?
C23 C22 H22 120.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
F4 C40 C39 117.1(3) . . ?
F4 C40 C41 118.2(3) . . ?
C41 C40 C39 124.6(4) . . ?
C32 C37 H37 120.2 . . ?
C36 C37 C32 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C4 C5 C6 112.1(3) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
P1 C19 H19A 109.1 . . ?
P1 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 P1 112.4(2) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C8 C7 P1 121.7(3) . . ?
C8 C7 C12 120.4(3) . . ?
C12 C7 P1 117.9(3) . . ?
F3 C44 C39 117.1(4) . . ?
F3 C44 C43 119.3(4) . . ?
C43 C44 C39 123.6(4) . . ?
P1 C1 H1A 109.2 . . ?
P1 C1 H1B 109.2 . . ?
C2 C1 P1 112.0(2) . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C13 P1 118.4(3) . . ?
C18 C13 P1 121.0(3) . . ?
C18 C13 C14 120.6(3) . . ?
F2 C25 C24 117.8(3) . . ?
F2 C25 C20 117.8(3) . . ?
C24 C25 C20 124.4(4) . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36 120.0 . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(4) . . ?
F1 C21 C22 118.6(4) . . ?
F1 C21 C20 117.2(3) . . ?
C22 C21 C20 124.2(4) . . ?
C44 C43 C42 118.3(4) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C13 C18 H18 120.5 . . ?
C13 C18 C17 119.1(4) . . ?
C17 C18 H18 120.5 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.7(3) . . ?
C34 C35 H35 119.7 . . ?
C40 C41 H41 121.1 . . ?
C42 C41 C40 117.7(4) . . ?
C42 C41 H41 121.1 . . ?
C25 C24 H24 121.0 . . ?
C25 C24 C23 117.9(4) . . ?
C23 C24 H24 121.0 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C3 C4 C5 111.8(3) . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C25 C20 C19 122.8(3) . . ?
C25 C20 C21 114.5(3) . . ?
C21 C20 C19 122.7(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 C2 113.8(3) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
P2 C38 C39 C40 -99.6(3) . . . . ?
P2 C38 C39 C44 81.5(4) . . . . ?
P2 C6 C5 C4 173.2(3) . . . . ?
P2 C32 C37 C36 -179.4(3) . . . . ?
P2 C32 C33 C34 179.9(3) . . . . ?
P1 C19 C20 C25 100.5(4) . . . . ?
P1 C19 C20 C21 -81.4(4) . . . . ?
P1 C7 C12 C11 -177.4(3) . . . . ?
P1 C13 C18 C17 177.3(3) . . . . ?
F3 C44 C43 C42 179.0(3) . . . . ?
F4 C40 C41 C42 -179.0(3) . . . . ?
F2 C25 C24 C23 178.3(3) . . . . ?
F2 C25 C20 C19 0.1(5) . . . . ?
F2 C25 C20 C21 -178.1(3) . . . . ?
F1 C21 C20 C19 0.1(5) . . . . ?
F1 C21 C20 C25 178.4(3) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C28 C27 C26 P2 174.1(3) . . . . ?
C28 C27 C26 C31 0.1(5) . . . . ?
C8 C7 C12 C11 -0.1(5) . . . . ?
C38 P2 C6 C5 -67.7(3) . . . . ?
C38 P2 C32 C37 59.6(3) . . . . ?
C38 P2 C32 C33 -119.1(3) . . . . ?
C38 P2 C26 C31 -178.0(3) . . . . ?
C38 P2 C26 C27 7.8(3) . . . . ?
C38 C39 C40 F4 0.3(5) . . . . ?
C38 C39 C40 C41 -178.8(3) . . . . ?
C38 C39 C44 F3 0.0(5) . . . . ?
C38 C39 C44 C43 178.3(3) . . . . ?
C29 C28 C27 C26 -0.3(6) . . . . ?
C10 C11 C12 C7 -0.2(5) . . . . ?
C39 C40 C41 C42 0.1(6) . . . . ?
C39 C44 C43 C42 0.7(6) . . . . ?
C11 C10 C9 C8 0.2(5) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C6 P2 C38 C39 -73.3(3) . . . . ?
C6 P2 C32 C37 -179.3(3) . . . . ?
C6 P2 C32 C33 2.0(4) . . . . ?
C6 P2 C26 C31 62.8(3) . . . . ?
C6 P2 C26 C27 -111.4(3) . . . . ?
C6 C5 C4 C3 47.8(5) . . . . ?
C32 P2 C38 C39 47.8(3) . . . . ?
C32 P2 C6 C5 171.8(3) . . . . ?
C32 P2 C26 C31 -57.5(3) . . . . ?
C32 P2 C26 C27 128.4(3) . . . . ?
C32 C37 C36 C35 -0.4(6) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C26 P2 C38 C39 169.5(2) . . . . ?
C26 P2 C6 C5 50.9(3) . . . . ?
C26 P2 C32 C37 -61.0(3) . . . . ?
C26 P2 C32 C33 120.3(3) . . . . ?
C26 C31 C30 C29 0.2(6) . . . . ?
C30 C31 C26 P2 -174.3(3) . . . . ?
C30 C31 C26 C27 0.0(5) . . . . ?
C22 C21 C20 C19 -178.7(4) . . . . ?
C22 C21 C20 C25 -0.4(6) . . . . ?
C9 C8 C7 P1 177.7(3) . . . . ?
C9 C8 C7 C12 0.5(5) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C40 C39 C44 F3 -178.9(3) . . . . ?
C40 C39 C44 C43 -0.6(5) . . . . ?
C37 C32 C33 C34 1.3(6) . . . . ?
C37 C36 C35 C34 1.1(6) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C14 C13 C18 C17 0.0(6) . . . . ?
C5 C4 C3 C2 160.1(4) . . . . ?
C19 P1 C7 C8 -3.8(3) . . . . ?
C19 P1 C7 C12 173.4(3) . . . . ?
C19 P1 C1 C2 -69.9(3) . . . . ?
C19 P1 C13 C14 70.7(3) . . . . ?
C19 P1 C13 C18 -106.7(3) . . . . ?
C33 C32 C37 C36 -0.7(6) . . . . ?
C7 P1 C19 C20 -165.5(2) . . . . ?
C7 P1 C1 C2 49.0(3) . . . . ?
C7 P1 C13 C14 -49.1(3) . . . . ?
C7 P1 C13 C18 133.4(3) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C44 C39 C40 F4 179.2(3) . . . . ?
C44 C39 C40 C41 0.2(5) . . . . ?
C1 P1 C19 C20 -46.7(3) . . . . ?
C1 P1 C7 C8 -122.7(3) . . . . ?
C1 P1 C7 C12 54.6(3) . . . . ?
C1 P1 C13 C14 -169.3(3) . . . . ?
C1 P1 C13 C18 13.3(4) . . . . ?
C1 C2 C3 C4 173.0(3) . . . . ?
C15 C14 C13 P1 -178.3(3) . . . . ?
C15 C14 C13 C18 -0.9(5) . . . . ?
C13 P1 C19 C20 74.0(3) . . . . ?
C13 P1 C7 C8 116.3(3) . . . . ?
C13 P1 C7 C12 -66.5(3) . . . . ?
C13 P1 C1 C2 170.0(2) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C13 C18 C17 C16 1.1(6) . . . . ?
C25 C24 C23 C22 0.0(6) . . . . ?
C36 C35 C34 C33 -0.5(6) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C43 C42 C41 C40 0.0(6) . . . . ?
C18 C17 C16 C15 -1.3(6) . . . . ?
C41 C42 C43 C44 -0.4(6) . . . . ?
C24 C25 C20 C19 178.6(4) . . . . ?
C24 C25 C20 C21 0.4(6) . . . . ?
C23 C22 C21 F1 -178.5(4) . . . . ?
C23 C22 C21 C20 0.3(6) . . . . ?
C20 C25 C24 C23 -0.1(6) . . . . ?
C3 C2 C1 P1 150.5(3) . . . . ?

_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 1.619
_oxdiff_exptl_absorpt_empirical_full_min 0.804
####################################################################### 
# 
# 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_b23122305a0939_0m
_database_code_depnum_ccdc_archive 'CCDC 2349452'
loop_
_audit_author_name
_audit_author_address
'jianbin luo'
;sun yat sen university
China
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2023-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C42 H38 F4 P2'
_chemical_formula_sum            'C42 H38 Br4 F4 Mn P2'
_chemical_formula_weight         1055.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6889(6)
_cell_length_b                   16.4095(7)
_cell_length_c                   18.7391(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.9050(10)
_cell_angle_gamma                90
_cell_volume                     4146.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.293
_cell_measurement_theta_min      3.691
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    5.516
_exptl_absorpt_correction_T_max  0.2081
_exptl_absorpt_correction_T_min  0.1016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1539 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.4882.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69575
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.374
_diffrn_reflns_theta_min         3.135
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   MetalJet
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7802
_reflns_number_total             9116
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.661
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.099
_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)+(0.0484P)²+2.7854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00D(H00C,H00D), C00F(H00E,H00F), C00H(H00G,H00H), C00L(H00I,
 H00L), C00W(H00M,H00N)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017),
 C018(H018), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H)
;
_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
Br01 Br 0.54461(2) 0.13956(2) 0.89021(2) 0.03838(9) Uani 1 1 d . . . . .
Br02 Br 0.27216(2) 0.15435(2) 0.77703(2) 0.04619(9) Uani 1 1 d . . . . .
Br03 Br 0.50703(3) 0.25542(2) 0.69135(2) 0.04802(10) Uani 1 1 d . . . . .
Br04 Br 0.47407(2) 0.01098(2) 0.69800(2) 0.04745(10) Uani 1 1 d . . . . .
Mn05 Mn 0.44717(3) 0.14124(3) 0.76184(2) 0.03286(10) Uani 1 1 d . . . . .
P006 P 0.34408(5) 0.52328(4) 0.15364(3) 0.02772(13) Uani 1 1 d . . . . .
P007 P 0.15881(5) 0.62193(4) 0.44267(3) 0.02872(14) Uani 1 1 d . . . . .
F008 F 0.54998(12) 0.41117(12) 0.57645(10) 0.0547(5) Uani 1 1 d . . . . .
F009 F 0.53956(14) 0.26464(13) 0.30897(11) 0.0605(5) Uani 1 1 d . . . . .
F00A F 0.41099(16) 0.23153(12) 0.39693(9) 0.0570(5) Uani 1 1 d . . . . .
C00C C 0.20533(19) 0.57755(16) 0.36720(13) 0.0305(5) Uani 1 1 d . . . . .
H00A H 0.2781 0.5708 0.3806 0.037 Uiso 1 1 calc R U . . .
H00B H 0.1759 0.5227 0.3576 0.037 Uiso 1 1 calc R U . . .
C00D C 0.1829(2) 0.62803(16) 0.29756(13) 0.0319(5) Uani 1 1 d . . . . .
H00C H 0.1114 0.6420 0.2879 0.038 Uiso 1 1 calc R U . . .
H00D H 0.2209 0.6796 0.3043 0.038 Uiso 1 1 calc R U . . .
C00E C 0.47388(19) 0.51672(15) 0.15251(13) 0.0296(5) Uani 1 1 d . . . . .
C00F C 0.32112(18) 0.57160(16) 0.23511(12) 0.0292(5) Uani 1 1 d . . . . .
H00E H 0.3490 0.5378 0.2775 0.035 Uiso 1 1 calc R U . . .
H00F H 0.3542 0.6254 0.2405 0.035 Uiso 1 1 calc R U . . .
C00G C 0.26961(19) 0.50912(16) 0.53200(13) 0.0306(5) Uani 1 1 d . . . . .
C00H C 0.20935(19) 0.58244(17) 0.23232(13) 0.0322(5) Uani 1 1 d . . . . .
H00G H 0.1816 0.6126 0.1876 0.039 Uiso 1 1 calc R U . . .
H00H H 0.1777 0.5280 0.2295 0.039 Uiso 1 1 calc R U . . .
C00I C 0.28686(19) 0.58190(16) 0.07725(12) 0.0311(5) Uani 1 1 d . . . . .
C00J C 0.2912(2) 0.43687(17) 0.49951(14) 0.0355(6) Uani 1 1 d . . . . .
H00J H 0.2407 0.4105 0.4664 0.043 Uiso 1 1 calc R U . . .
C00K C -0.0325(2) 0.58280(17) 0.38636(14) 0.0356(6) Uani 1 1 d . . . . .
H00K H -0.0093 0.5282 0.3908 0.043 Uiso 1 1 calc R U . . .
C00L C 0.2908(2) 0.42178(16) 0.14740(14) 0.0346(6) Uani 1 1 d . . . . .
H00I H 0.2177 0.4263 0.1392 0.042 Uiso 1 1 calc R U . . .
H00L H 0.3096 0.3935 0.1051 0.042 Uiso 1 1 calc R U . . .
C00M C 0.3244(2) 0.37109(16) 0.21463(14) 0.0335(6) Uani 1 1 d . . . . .
C00N C 0.03116(19) 0.64644(16) 0.41142(13) 0.0305(5) Uani 1 1 d . . . . .
C00O C 0.2292(2) 0.70958(16) 0.47798(13) 0.0337(6) Uani 1 1 d . . . . .
C00P C 0.4206(2) 0.34101(17) 0.23090(14) 0.0363(6) Uani 1 1 d . . . . .
H00P H 0.4672 0.3524 0.2000 0.044 Uiso 1 1 calc R U . . .
C00Q C -0.0026(2) 0.72671(17) 0.40438(14) 0.0349(6) Uani 1 1 d . . . . .
H00Q H 0.0402 0.7705 0.4219 0.042 Uiso 1 1 calc R U . . .
C00R C 0.3118(2) 0.73564(17) 0.45008(15) 0.0375(6) Uani 1 1 d . . . . .
H00R H 0.3283 0.7104 0.4081 0.045 Uiso 1 1 calc R U . . .
C00S C 0.3287(2) 0.65744(16) 0.06626(13) 0.0334(5) Uani 1 1 d . . . . .
H00S H 0.3867 0.6752 0.0978 0.040 Uiso 1 1 calc R U . . .
C00T C -0.1296(2) 0.59883(18) 0.35490(14) 0.0379(6) Uani 1 1 d . . . . .
H00T H -0.1734 0.5552 0.3387 0.045 Uiso 1 1 calc R U . . .
C00U C -0.1627(2) 0.67820(19) 0.34712(15) 0.0407(6) Uani 1 1 d . . . . .
H00U H -0.2292 0.6890 0.3249 0.049 Uiso 1 1 calc R U . . .
C00V C 0.3434(2) 0.54802(18) 0.58090(14) 0.0387(6) Uani 1 1 d . . . . .
H00V H 0.3302 0.5973 0.6041 0.046 Uiso 1 1 calc R U . . .
C00W C 0.16693(19) 0.54594(17) 0.51402(13) 0.0335(6) Uani 1 1 d . . . . .
H00M H 0.1497 0.5715 0.5581 0.040 Uiso 1 1 calc R U . . .
H00N H 0.1182 0.5021 0.4985 0.040 Uiso 1 1 calc R U . . .
C00X C 0.1595(2) 0.6056(2) -0.02628(14) 0.0434(7) Uani 1 1 d . . . . .
H00X H 0.1018 0.5880 -0.0582 0.052 Uiso 1 1 calc R U . . .
C00Y C 0.5057(2) 0.47493(17) 0.09536(14) 0.0360(6) Uani 1 1 d . . . . .
H00Y H 0.4585 0.4514 0.0579 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.4569(2) 0.44162(18) 0.56171(15) 0.0396(6) Uani 1 1 d . . . . .
C010 C 0.2014(2) 0.55599(18) 0.03093(14) 0.0372(6) Uani 1 1 d . . . . .
H010 H 0.1722 0.5049 0.0385 0.045 Uiso 1 1 calc R U . . .
C011 C 0.2578(2) 0.35389(17) 0.26103(16) 0.0410(6) Uani 1 1 d . . . . .
H011 H 0.1921 0.3746 0.2503 0.049 Uiso 1 1 calc R U . . .
C012 C -0.1003(2) 0.74179(18) 0.37121(15) 0.0404(6) Uani 1 1 d . . . . .
H012 H -0.1237 0.7963 0.3653 0.049 Uiso 1 1 calc R U . . .
C013 C 0.6060(2) 0.46795(19) 0.09356(16) 0.0429(7) Uani 1 1 d . . . . .
H013 H 0.6275 0.4396 0.0549 0.052 Uiso 1 1 calc R U . . .
C014 C 0.4478(2) 0.29422(18) 0.29255(15) 0.0413(6) Uani 1 1 d . . . . .
C015 C 0.5435(2) 0.55195(19) 0.20661(15) 0.0409(6) Uani 1 1 d . . . . .
H015 H 0.5227 0.5807 0.2454 0.049 Uiso 1 1 calc R U . . .
C016 C 0.3851(2) 0.40227(18) 0.51429(15) 0.0405(6) Uani 1 1 d . . . . .
H016 H 0.3991 0.3526 0.4921 0.049 Uiso 1 1 calc R U . . .
C017 C 0.2047(2) 0.74709(18) 0.53956(15) 0.0432(7) Uani 1 1 d . . . . .
H017 H 0.1482 0.7298 0.5588 0.052 Uiso 1 1 calc R U . . .
C018 C 0.2855(2) 0.70654(18) 0.00922(14) 0.0397(6) Uani 1 1 d . . . . .
H018 H 0.3134 0.7582 0.0019 0.048 Uiso 1 1 calc R U . . .
C019 C 0.4367(2) 0.51246(19) 0.59450(15) 0.0427(7) Uani 1 1 d . . . . .
C01A C 0.3810(3) 0.27805(18) 0.33767(15) 0.0432(7) Uani 1 1 d . . . . .
C01B C 0.2012(2) 0.68004(19) -0.03711(14) 0.0422(7) Uani 1 1 d . . . . .
H01B H 0.1722 0.7134 -0.0765 0.051 Uiso 1 1 calc R U . . .
C01C C 0.2863(2) 0.30688(19) 0.32274(16) 0.0464(7) Uani 1 1 d . . . . .
H01C H 0.2405 0.2950 0.3541 0.056 Uiso 1 1 calc R U . . .
C01D C 0.3697(2) 0.79833(19) 0.48356(17) 0.0475(7) Uani 1 1 d . . . . .
H01D H 0.4261 0.8162 0.4646 0.057 Uiso 1 1 calc R U . . .
C01E C 0.6434(2) 0.5446(2) 0.20332(18) 0.0512(8) Uani 1 1 d . . . . .
H01E H 0.6912 0.5691 0.2398 0.061 Uiso 1 1 calc R U . . .
C01F C 0.6746(2) 0.5020(2) 0.14769(18) 0.0470(7) Uani 1 1 d . . . . .
H01F H 0.7434 0.4961 0.1468 0.056 Uiso 1 1 calc R U . . .
C01G C 0.3455(3) 0.8351(2) 0.54452(18) 0.0533(9) Uani 1 1 d . . . . .
H01G H 0.3856 0.8781 0.5675 0.064 Uiso 1 1 calc R U . . .
C01H C 0.2640(3) 0.8099(2) 0.57219(17) 0.0550(9) Uani 1 1 d . . . . .
H01H H 0.2480 0.8358 0.6141 0.066 Uiso 1 1 calc R U . . .
F1 F 0.51110(17) 0.54546(14) 0.64008(12) 0.0726(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Mn05 2.5423(5) . ?
Br02 Mn05 2.4700(5) . ?
Br03 Mn05 2.5099(5) . ?
Br04 Mn05 2.5073(5) . ?
P006 C00E 1.784(3) . ?
P006 C00F 1.795(2) . ?
P006 C00I 1.789(3) . ?
P006 C00L 1.814(3) . ?
P007 C00C 1.802(2) . ?
P007 C00N 1.790(3) . ?
P007 C00O 1.793(3) . ?
P007 C00W 1.818(3) . ?
F008 C00Z 1.353(3) . ?
F009 C014 1.332(3) . ?
F00A C01A 1.352(3) . ?
C00C H00A 0.9900 . ?
C00C H00B 0.9900 . ?
C00C C00D 1.532(3) . ?
C00D H00C 0.9900 . ?
C00D H00D 0.9900 . ?
C00D C00H 1.529(3) . ?
C00E C00Y 1.403(3) . ?
C00E C015 1.392(4) . ?
C00F H00E 0.9900 . ?
C00F H00F 0.9900 . ?
C00F C00H 1.532(3) . ?
C00G C00J 1.388(4) . ?
C00G C00V 1.396(4) . ?
C00G C00W 1.514(4) . ?
C00H H00G 0.9900 . ?
C00H H00H 0.9900 . ?
C00I C00S 1.396(4) . ?
C00I C010 1.398(3) . ?
C00J H00J 0.9500 . ?
C00J C016 1.388(4) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.389(4) . ?
C00K C00T 1.384(4) . ?
C00L H00I 0.9900 . ?
C00L H00L 0.9900 . ?
C00L C00M 1.514(4) . ?
C00M C00P 1.390(4) . ?
C00M C011 1.393(4) . ?
C00N C00Q 1.395(4) . ?
C00O C00R 1.392(4) . ?
C00O C017 1.399(4) . ?
C00P H00P 0.9500 . ?
C00P C014 1.384(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C012 1.396(4) . ?
C00R H00R 0.9500 . ?
C00R C01D 1.381(4) . ?
C00S H00S 0.9500 . ?
C00S C018 1.387(4) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.379(4) . ?
C00U H00U 0.9500 . ?
C00U C012 1.375(4) . ?
C00V H00V 0.9500 . ?
C00V C019 1.387(4) . ?
C00W H00M 0.9900 . ?
C00W H00N 0.9900 . ?
C00X H00X 0.9500 . ?
C00X C010 1.389(4) . ?
C00X C01B 1.378(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.383(4) . ?
C00Z C016 1.368(4) . ?
C00Z C019 1.365(4) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C01C 1.389(4) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C01F 1.377(4) . ?
C014 C01A 1.373(4) . ?
C015 H015 0.9500 . ?
C015 C01E 1.385(4) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01H 1.388(5) . ?
C018 H018 0.9500 . ?
C018 C01B 1.389(4) . ?
C019 F1 1.327(3) . ?
C01A C01C 1.364(5) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01G 1.381(5) . ?
C01E H01E 0.9500 . ?
C01E C01F 1.382(5) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01H 1.372(5) . ?
C01H H01H 0.9500 . ?

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
Br02 Mn05 Br01 104.670(18) . . ?
Br02 Mn05 Br03 113.99(2) . . ?
Br02 Mn05 Br04 110.746(19) . . ?
Br03 Mn05 Br01 109.903(18) . . ?
Br04 Mn05 Br01 110.243(18) . . ?
Br04 Mn05 Br03 107.291(19) . . ?
C00E P006 C00F 110.93(11) . . ?
C00E P006 C00I 108.83(12) . . ?
C00E P006 C00L 109.50(12) . . ?
C00F P006 C00L 109.46(12) . . ?
C00I P006 C00F 109.05(12) . . ?
C00I P006 C00L 109.04(12) . . ?
C00C P007 C00W 108.35(12) . . ?
C00N P007 C00C 106.91(12) . . ?
C00N P007 C00O 111.89(12) . . ?
C00N P007 C00W 109.11(12) . . ?
C00O P007 C00C 111.95(13) . . ?
C00O P007 C00W 108.53(12) . . ?
P007 C00C H00A 108.8 . . ?
P007 C00C H00B 108.8 . . ?
H00A C00C H00B 107.7 . . ?
C00D C00C P007 113.82(18) . . ?
C00D C00C H00A 108.8 . . ?
C00D C00C H00B 108.8 . . ?
C00C C00D H00C 109.2 . . ?
C00C C00D H00D 109.2 . . ?
H00C C00D H00D 107.9 . . ?
C00H C00D C00C 112.1(2) . . ?
C00H C00D H00C 109.2 . . ?
C00H C00D H00D 109.2 . . ?
C00Y C00E P006 118.7(2) . . ?
C015 C00E P006 121.6(2) . . ?
C015 C00E C00Y 119.7(2) . . ?
P006 C00F H00E 109.7 . . ?
P006 C00F H00F 109.7 . . ?
H00E C00F H00F 108.2 . . ?
C00H C00F P006 110.01(16) . . ?
C00H C00F H00E 109.7 . . ?
C00H C00F H00F 109.7 . . ?
C00J C00G C00V 119.6(2) . . ?
C00J C00G C00W 120.2(2) . . ?
C00V C00G C00W 120.2(2) . . ?
C00D C00H C00F 113.7(2) . . ?
C00D C00H H00G 108.8 . . ?
C00D C00H H00H 108.8 . . ?
C00F C00H H00G 108.8 . . ?
C00F C00H H00H 108.8 . . ?
H00G C00H H00H 107.7 . . ?
C00S C00I P006 117.47(19) . . ?
C00S C00I C010 120.0(2) . . ?
C010 C00I P006 122.5(2) . . ?
C00G C00J H00J 119.3 . . ?
C00G C00J C016 121.5(3) . . ?
C016 C00J H00J 119.3 . . ?
C00N C00K H00K 119.9 . . ?
C00T C00K H00K 119.9 . . ?
C00T C00K C00N 120.1(3) . . ?
P006 C00L H00I 109.0 . . ?
P006 C00L H00L 109.0 . . ?
H00I C00L H00L 107.8 . . ?
C00M C00L P006 112.95(18) . . ?
C00M C00L H00I 109.0 . . ?
C00M C00L H00L 109.0 . . ?
C00P C00M C00L 121.2(2) . . ?
C00P C00M C011 119.2(3) . . ?
C011 C00M C00L 119.6(3) . . ?
C00K C00N P007 117.5(2) . . ?
C00K C00N C00Q 120.0(2) . . ?
C00Q C00N P007 122.1(2) . . ?
C00R C00O P007 121.8(2) . . ?
C00R C00O C017 120.0(3) . . ?
C017 C00O P007 117.9(2) . . ?
C00M C00P H00P 120.4 . . ?
C014 C00P C00M 119.3(3) . . ?
C014 C00P H00P 120.4 . . ?
C00N C00Q H00Q 120.5 . . ?
C00N C00Q C012 119.1(3) . . ?
C012 C00Q H00Q 120.5 . . ?
C00O C00R H00R 120.1 . . ?
C01D C00R C00O 119.8(3) . . ?
C01D C00R H00R 120.1 . . ?
C00I C00S H00S 120.1 . . ?
C018 C00S C00I 119.9(3) . . ?
C018 C00S H00S 120.1 . . ?
C00K C00T H00T 120.0 . . ?
C00U C00T C00K 119.9(3) . . ?
C00U C00T H00T 120.0 . . ?
C00T C00U H00U 119.8 . . ?
C012 C00U C00T 120.5(3) . . ?
C012 C00U H00U 119.8 . . ?
C00G C00V H00V 121.1 . . ?
C019 C00V C00G 117.9(3) . . ?
C019 C00V H00V 121.1 . . ?
P007 C00W H00M 109.2 . . ?
P007 C00W H00N 109.2 . . ?
C00G C00W P007 112.00(18) . . ?
C00G C00W H00M 109.2 . . ?
C00G C00W H00N 109.2 . . ?
H00M C00W H00N 107.9 . . ?
C010 C00X H00X 119.8 . . ?
C01B C00X H00X 119.8 . . ?
C01B C00X C010 120.5(3) . . ?
C00E C00Y H00Y 120.0 . . ?
C013 C00Y C00E 119.9(3) . . ?
C013 C00Y H00Y 120.0 . . ?
F008 C00Z C016 120.3(3) . . ?
F008 C00Z C019 118.6(3) . . ?
C019 C00Z C016 121.1(3) . . ?
C00I C010 H010 120.3 . . ?
C00X C010 C00I 119.4(3) . . ?
C00X C010 H010 120.3 . . ?
C00M C011 H011 119.6 . . ?
C01C C011 C00M 120.8(3) . . ?
C01C C011 H011 119.6 . . ?
C00Q C012 H012 119.8 . . ?
C00U C012 C00Q 120.4(3) . . ?
C00U C012 H012 119.8 . . ?
C00Y C013 H013 119.9 . . ?
C01F C013 C00Y 120.2(3) . . ?
C01F C013 H013 119.9 . . ?
F009 C014 C00P 120.2(3) . . ?
F009 C014 C01A 119.2(3) . . ?
C01A C014 C00P 120.6(3) . . ?
C00E C015 H015 120.4 . . ?
C01E C015 C00E 119.3(3) . . ?
C01E C015 H015 120.4 . . ?
C00J C016 H016 120.9 . . ?
C00Z C016 C00J 118.2(3) . . ?
C00Z C016 H016 120.9 . . ?
C00O C017 H017 120.5 . . ?
C01H C017 C00O 119.0(3) . . ?
C01H C017 H017 120.5 . . ?
C00S C018 H018 120.1 . . ?
C00S C018 C01B 119.9(3) . . ?
C01B C018 H018 120.1 . . ?
C00Z C019 C00V 121.8(3) . . ?
F1 C019 C00V 121.8(3) . . ?
F1 C019 C00Z 116.4(3) . . ?
F00A C01A C014 118.4(3) . . ?
F00A C01A C01C 120.5(3) . . ?
C01C C01A C014 121.1(3) . . ?
C00X C01B C018 120.4(3) . . ?
C00X C01B H01B 119.8 . . ?
C018 C01B H01B 119.8 . . ?
C011 C01C H01C 120.5 . . ?
C01A C01C C011 118.9(3) . . ?
C01A C01C H01C 120.5 . . ?
C00R C01D H01D 120.0 . . ?
C01G C01D C00R 120.0(3) . . ?
C01G C01D H01D 120.0 . . ?
C015 C01E H01E 119.6 . . ?
C01F C01E C015 120.9(3) . . ?
C01F C01E H01E 119.6 . . ?
C013 C01F C01E 120.1(3) . . ?
C013 C01F H01F 120.0 . . ?
C01E C01F H01F 120.0 . . ?
C01D C01G H01G 119.8 . . ?
C01H C01G C01D 120.5(3) . . ?
C01H C01G H01G 119.8 . . ?
C017 C01H H01H 119.7 . . ?
C01G C01H C017 120.6(3) . . ?
C01G C01H H01H 119.7 . . ?

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 C00E C00Y C013 -179.2(2) . . . . ?
P006 C00E C015 C01E 179.6(2) . . . . ?
P006 C00F C00H C00D -176.38(18) . . . . ?
P006 C00I C00S C018 -178.0(2) . . . . ?
P006 C00I C010 C00X 178.4(2) . . . . ?
P006 C00L C00M C00P -71.9(3) . . . . ?
P006 C00L C00M C011 108.4(3) . . . . ?
P007 C00C C00D C00H -171.30(18) . . . . ?
P007 C00N C00Q C012 172.0(2) . . . . ?
P007 C00O C00R C01D -173.5(2) . . . . ?
P007 C00O C017 C01H 173.7(2) . . . . ?
F008 C00Z C016 C00J -178.5(2) . . . . ?
F008 C00Z C019 C00V 178.8(3) . . . . ?
F008 C00Z C019 F1 -1.2(4) . . . . ?
F009 C014 C01A F00A -0.8(4) . . . . ?
F009 C014 C01A C01C -179.8(3) . . . . ?
F00A C01A C01C C011 -179.4(3) . . . . ?
C00C P007 C00N C00K 60.5(2) . . . . ?
C00C P007 C00N C00Q -112.4(2) . . . . ?
C00C P007 C00O C00R -2.3(3) . . . . ?
C00C P007 C00O C017 -176.2(2) . . . . ?
C00C P007 C00W C00G 51.8(2) . . . . ?
C00C C00D C00H C00F -69.6(3) . . . . ?
C00E P006 C00F C00H 175.70(17) . . . . ?
C00E P006 C00I C00S -50.7(2) . . . . ?
C00E P006 C00I C010 131.6(2) . . . . ?
C00E P006 C00L C00M 68.8(2) . . . . ?
C00E C00Y C013 C01F 0.0(4) . . . . ?
C00E C015 C01E C01F -0.8(5) . . . . ?
C00F P006 C00E C00Y 175.1(2) . . . . ?
C00F P006 C00E C015 -5.0(3) . . . . ?
C00F P006 C00I C00S 70.4(2) . . . . ?
C00F P006 C00I C010 -107.3(2) . . . . ?
C00F P006 C00L C00M -53.0(2) . . . . ?
C00G C00J C016 C00Z -0.5(4) . . . . ?
C00G C00V C019 C00Z -0.1(4) . . . . ?
C00G C00V C019 F1 179.9(3) . . . . ?
C00I P006 C00E C00Y -64.9(2) . . . . ?
C00I P006 C00E C015 115.0(2) . . . . ?
C00I P006 C00F C00H 55.9(2) . . . . ?
C00I P006 C00L C00M -172.22(19) . . . . ?
C00I C00S C018 C01B -0.6(4) . . . . ?
C00J C00G C00V C019 0.6(4) . . . . ?
C00J C00G C00W P007 -94.7(3) . . . . ?
C00K C00N C00Q C012 -0.8(4) . . . . ?
C00K C00T C00U C012 -0.8(4) . . . . ?
C00L P006 C00E C00Y 54.2(2) . . . . ?
C00L P006 C00E C015 -125.9(2) . . . . ?
C00L P006 C00F C00H -63.4(2) . . . . ?
C00L P006 C00I C00S -170.1(2) . . . . ?
C00L P006 C00I C010 12.2(3) . . . . ?
C00L C00M C00P C014 -179.3(2) . . . . ?
C00L C00M C011 C01C 179.4(3) . . . . ?
C00M C00P C014 F009 179.8(2) . . . . ?
C00M C00P C014 C01A -0.5(4) . . . . ?
C00M C011 C01C C01A 0.4(5) . . . . ?
C00N P007 C00C C00D 50.3(2) . . . . ?
C00N P007 C00O C00R -122.3(2) . . . . ?
C00N P007 C00O C017 63.8(2) . . . . ?
C00N P007 C00W C00G 167.83(18) . . . . ?
C00N C00K C00T C00U 1.3(4) . . . . ?
C00N C00Q C012 C00U 1.2(4) . . . . ?
C00O P007 C00C C00D -72.6(2) . . . . ?
C00O P007 C00N C00K -176.58(19) . . . . ?
C00O P007 C00N C00Q 10.5(3) . . . . ?
C00O P007 C00W C00G -70.0(2) . . . . ?
C00O C00R C01D C01G -0.1(4) . . . . ?
C00O C017 C01H C01G 0.1(5) . . . . ?
C00P C00M C011 C01C -0.4(4) . . . . ?
C00P C014 C01A F00A 179.5(3) . . . . ?
C00P C014 C01A C01C 0.6(5) . . . . ?
C00R C00O C017 C01H -0.3(4) . . . . ?
C00R C01D C01G C01H -0.2(5) . . . . ?
C00S C00I C010 C00X 0.7(4) . . . . ?
C00S C018 C01B C00X 0.8(4) . . . . ?
C00T C00K C00N P007 -173.6(2) . . . . ?
C00T C00K C00N C00Q -0.5(4) . . . . ?
C00T C00U C012 C00Q -0.5(4) . . . . ?
C00V C00G C00J C016 -0.3(4) . . . . ?
C00V C00G C00W P007 84.7(3) . . . . ?
C00W P007 C00C C00D 167.76(19) . . . . ?
C00W P007 C00N C00K -56.5(2) . . . . ?
C00W P007 C00N C00Q 130.6(2) . . . . ?
C00W P007 C00O C00R 117.2(2) . . . . ?
C00W P007 C00O C017 -56.7(2) . . . . ?
C00W C00G C00J C016 179.2(2) . . . . ?
C00W C00G C00V C019 -178.9(2) . . . . ?
C00Y C00E C015 C01E -0.5(4) . . . . ?
C00Y C013 C01F C01E -1.3(5) . . . . ?
C010 C00I C00S C018 -0.2(4) . . . . ?
C010 C00X C01B C018 -0.2(4) . . . . ?
C011 C00M C00P C014 0.4(4) . . . . ?
C014 C01A C01C C011 -0.5(5) . . . . ?
C015 C00E C00Y C013 0.9(4) . . . . ?
C015 C01E C01F C013 1.7(5) . . . . ?
C016 C00Z C019 C00V -0.6(4) . . . . ?
C016 C00Z C019 F1 179.4(3) . . . . ?
C017 C00O C00R C01D 0.3(4) . . . . ?
C019 C00Z C016 C00J 0.9(4) . . . . ?
C01B C00X C010 C00I -0.5(4) . . . . ?
C01D C01G C01H C017 0.2(5) . . . . ?

_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_9962-2-cu_auto
_database_code_depnum_ccdc_archive 'CCDC 2349446'
loop_
_audit_author_name
_audit_author_address
'jianbin luo'
;sun yat sen university
China
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C43 H44 P2'
_chemical_formula_sum            'C43 H44 Br4 Mn P2'
_chemical_formula_weight         997.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONMnBr
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.01730(10)
_cell_length_b                   13.33120(10)
_cell_length_c                   27.3180(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.6600(10)
_cell_angle_gamma                90
_cell_volume                     4270.08(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35417
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.8890
_cell_measurement_theta_min      3.3010
_shelx_estimated_absorpt_T_max   0.509
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    7.818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            65295
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.316
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -177.00 -89.00   0.50    1.00    -- -104.98 -34.00 101.00  176
  2  ω    -71.00 -32.00   0.50    1.00    -- -104.98  61.00 120.00   78
  3  ω   -114.00 -34.00   0.50    1.00    -- -104.98 128.00 121.00  160
  4  ω    -22.00  78.00   0.50    0.20    --   49.71 -88.00 -65.00  200
  5  ω     35.00 137.00   0.50    1.00    --  108.10 -88.00 -65.00  204
  6  ω     74.00 120.00   0.50    0.20    --   49.71 125.00  90.00   92
  7  ω     74.00 120.00   0.50    0.20    --   49.71 125.00   0.00   92
  8  ω     74.00 120.00   0.50    0.20    --   49.71 125.00 -30.00   92
  9  ω     41.00  67.00   0.50    1.00    --  108.10 -61.00  90.00   52
 10  ω     35.00 105.00   0.50    1.00    --  108.10 -77.00  60.00  140
 11  ω    -26.00  26.00   0.50    0.20    --   49.71 -19.00 150.00  104
 12  ω     35.00  71.00   0.50    1.00    --  108.10 -61.00   0.00   72
 13  ω     44.00 103.00   0.50    1.00    --  108.10 -77.00 -60.00  118
 14  ω     35.00  60.00   0.50    1.00    --  108.10 -61.00-180.00   50
 15  ω    -40.00 -13.00   0.50    0.20    --  -46.49  38.00  30.00   54
 16  ω    -91.00 -41.00   0.50    0.20    --  -46.49 125.00 150.00  100
 17  ω     80.00 117.00   0.50    0.20    --   49.62 125.00-150.00   74
 18  ω    -21.00  39.00   0.50    0.20    --   49.62 -38.00  30.00  120
 19  ω      6.00  40.00   0.50    0.20    --   49.62 -38.00 -60.00   68
 20  ω     77.00 112.00   0.50    0.20    --   49.62 125.00-120.00   70
 21  ω     83.00 109.00   0.50    0.20    --   49.62 125.00  30.00   52
 22  ω   -108.00 -81.00   0.50    1.00    -- -104.82 109.00  37.64   54
 23  ω   -124.00 -94.00   0.50    1.00    -- -104.82 142.00-104.89   60
 24  ω   -166.00-139.00   0.50    1.00    -- -104.82 -46.00-105.41   54
 25  ω   -124.00 -99.00   0.50    1.00    -- -104.82 141.00  85.97   50
 26  ω   -127.00-100.00   0.50    1.00    -- -104.82 -46.00-105.41   54
 27  ω   -175.00-102.00   0.50    1.00    -- -104.82 -46.00 -10.42  146
 28  ω    -62.00 -36.00   0.50    1.00    -- -104.82 143.00 156.38   52
 29  ω   -177.00 -87.00   0.50    1.00    -- -104.82 -65.00  23.65  180
 30  ω    -64.00 -32.00   0.50    1.00    -- -104.82 142.00-104.89   64
 31  ω   -124.00 -67.00   0.50    1.00    -- -104.82 143.00 156.38  114
 32  ω    -66.00 -39.00   0.50    1.00    -- -104.82  61.00   0.00   54
 33  ω    -82.00 -54.00   0.50    1.00    -- -104.82 141.00  85.97   56
 34  ω     38.00 108.00   0.50    1.00    --  107.94-125.00 -90.00  140
 35  ω     80.00 105.00   0.50    1.00    --  107.94 -77.00 -90.00   50
 36  ω     84.00 110.00   0.50    1.00    --  107.94-125.00  60.00   52
 37  ω    133.00 160.00   0.50    1.00    --  107.94  45.00  90.00   54
 38  ω     45.00  97.00   0.50    1.00    --  107.94-125.00 -60.00  104
 39  ω     46.00 100.00   0.50    1.00    --  107.94 -95.00  60.00  108
 40  ω     37.00  65.00   0.50    1.00    --  107.94 -61.00-120.00   56
 41  ω     91.00 178.00   0.50    1.00    --  107.94  61.00-180.00  174
 42  ω    120.00 174.00   0.50    1.00    --  107.94  61.00  60.00  108
 43  ω   -119.00 -30.00   0.50    0.20    --  -46.49 -57.00 150.00  178
 44  ω     34.00 123.00   0.50    0.20    --   49.62  57.00  30.00  178
 45  ω     26.00 123.00   0.50    0.20    --   49.62  77.00-150.00  194
 46  ω     26.00 123.00   0.50    0.20    --   49.62  77.00 -90.00  194
 47  ω     26.00 123.00   0.50    0.20    --   49.62  77.00 -60.00  194
 48  ω     26.00 122.00   0.50    0.20    --   49.62  77.00  30.00  192
;
_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      -0.0240095000
_diffrn_orient_matrix_UB_12      -0.1031737000
_diffrn_orient_matrix_UB_13      -0.0256070000
_diffrn_orient_matrix_UB_21      -0.1277680000
_diffrn_orient_matrix_UB_22      0.0118601000
_diffrn_orient_matrix_UB_23      -0.0005768000
_diffrn_orient_matrix_UB_31      -0.0188713000
_diffrn_orient_matrix_UB_32      0.0507165000
_diffrn_orient_matrix_UB_33      -0.0518102000
_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                6690
_reflns_number_total             7564
_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 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.035
_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)+(0.0589P)²+4.5884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C1(H1A,H1B), C37(H37A,H37B), C18(H18A,H18B), C2(H2A,
 H2B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C36(H36), C35(H35), C34(H34), C33(H33), C32(H32),
  C43(H43), C42(H42), C41(H41), C40(H40), C39(H39), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C11(H11), C10(H10), C9(H9), C8(H8), C7(H7)
2.c Fitted hexagon refined as free rotating group:
 C25(C26,C27,C28,C29,C30), C12(C13,C14,C15,C16,C17), C31(C36,C35,C34,C33,C32),
 C38(C43,C42,C41,C40,C39), C19(C20,C21,C22,C23,C24), C6(C11,C10,C9,C8,C7)
;
_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
Br2 Br -0.07310(4) 0.79267(3) 0.37620(2) 0.06454(14) Uani 1 1 d . . . . .
Br4 Br 0.18075(4) 0.61896(4) 0.45839(2) 0.06552(14) Uani 1 1 d . . . . .
Br3 Br -0.05032(5) 0.49554(4) 0.34097(2) 0.08685(18) Uani 1 1 d . . . . .
Br1 Br 0.19339(5) 0.69070(7) 0.31638(2) 0.1176(3) Uani 1 1 d . . . . .
Mn3 Mn 0.06201(5) 0.64993(5) 0.37262(2) 0.05308(16) Uani 1 1 d . . . . .
P2 P 1.05571(7) 0.82144(6) 0.59956(3) 0.04313(19) Uani 1 1 d . U . . .
P1 P 0.56851(7) 0.60389(7) 0.37673(3) 0.0446(2) Uani 1 1 d . U . . .
C5 C 1.0179(3) 0.7164(3) 0.55783(12) 0.0444(7) Uani 1 1 d . U . . .
H5A H 1.0738 0.7093 0.5373 0.053 Uiso 1 1 calc R U . . .
H5B H 1.0190 0.6555 0.5773 0.053 Uiso 1 1 calc R U . . .
C3 C 0.8638(3) 0.6451(3) 0.48727(13) 0.0494(8) Uani 1 1 d . U . . .
H3A H 0.8691 0.5822 0.5055 0.059 Uiso 1 1 calc R U . . .
H3B H 0.9153 0.6418 0.4645 0.059 Uiso 1 1 calc R U . . .
C1 C 0.7127(3) 0.5899(3) 0.41182(13) 0.0486(8) Uani 1 1 d . U . . .
H1A H 0.7244 0.5210 0.4232 0.058 Uiso 1 1 calc R U . . .
H1B H 0.7644 0.6033 0.3899 0.058 Uiso 1 1 calc R U . . .
C25 C 1.19297(15) 0.80708(19) 0.63976(8) 0.0464(7) Uani 1 1 d G U . . .
C26 C 1.2795(2) 0.7574(2) 0.62317(7) 0.0594(9) Uani 1 1 d G U . . .
H26 H 1.2640 0.7256 0.5921 0.071 Uiso 1 1 calc R U . . .
C27 C 1.38920(17) 0.7552(2) 0.65301(10) 0.0709(11) Uani 1 1 d G U . . .
H27 H 1.4471 0.7220 0.6419 0.085 Uiso 1 1 calc R U . . .
C28 C 1.41235(17) 0.8027(2) 0.69944(9) 0.0732(12) Uani 1 1 d G U . . .
H28 H 1.4857 0.8012 0.7194 0.088 Uiso 1 1 calc R U . . .
C29 C 1.3258(2) 0.8523(2) 0.71603(8) 0.0782(13) Uani 1 1 d G U . . .
H29 H 1.3413 0.8841 0.7471 0.094 Uiso 1 1 calc R U . . .
C30 C 1.2161(2) 0.8545(2) 0.68619(9) 0.0669(11) Uani 1 1 d G U . . .
H30 H 1.1582 0.8878 0.6973 0.080 Uiso 1 1 calc R U . . .
C12 C 0.5433(2) 0.52658(18) 0.32222(8) 0.0505(8) Uani 1 1 d G U . . .
C13 C 0.63262(19) 0.4946(2) 0.30123(10) 0.0708(12) Uani 1 1 d G U . . .
H13 H 0.7073 0.5121 0.3162 0.085 Uiso 1 1 calc R U . . .
C14 C 0.6104(3) 0.4366(2) 0.25791(11) 0.0891(16) Uani 1 1 d G U . . .
H14 H 0.6701 0.4152 0.2439 0.107 Uiso 1 1 calc R U . . .
C15 C 0.4988(3) 0.4105(2) 0.23558(9) 0.0871(16) Uani 1 1 d G U . . .
H15 H 0.4839 0.3716 0.2066 0.105 Uiso 1 1 calc R U . . .
C16 C 0.4095(2) 0.4424(2) 0.25657(10) 0.0835(14) Uani 1 1 d G U . . .
H16 H 0.3348 0.4250 0.2416 0.100 Uiso 1 1 calc R U . . .
C17 C 0.43174(18) 0.5005(2) 0.29989(9) 0.0650(10) Uani 1 1 d G U . . .
H17 H 0.3720 0.5219 0.3139 0.078 Uiso 1 1 calc R U . . .
C31 C 0.9511(2) 0.8343(2) 0.63682(9) 0.0525(8) Uani 1 1 d G U . . .
C36 C 0.8708(3) 0.9109(2) 0.62755(11) 0.0784(13) Uani 1 1 d G U . . .
H36 H 0.8728 0.9579 0.6026 0.094 Uiso 1 1 calc R U . . .
C35 C 0.7876(3) 0.9175(3) 0.65563(14) 0.109(2) Uani 1 1 d G U . . .
H35 H 0.7339 0.9688 0.6494 0.131 Uiso 1 1 calc R U . . .
C34 C 0.7846(3) 0.8473(3) 0.69297(13) 0.0985(19) Uani 1 1 d G U . . .
H34 H 0.7289 0.8517 0.7118 0.118 Uiso 1 1 calc R U . . .
C33 C 0.8649(3) 0.7706(3) 0.70223(11) 0.0917(16) Uani 1 1 d G U . . .
H33 H 0.8629 0.7237 0.7272 0.110 Uiso 1 1 calc R U . . .
C32 C 0.9481(2) 0.7641(2) 0.67416(11) 0.0753(12) Uani 1 1 d G U . . .
H32 H 1.0018 0.7128 0.6804 0.090 Uiso 1 1 calc R U . . .
C37 C 1.0567(3) 0.9365(3) 0.56392(15) 0.0540(8) Uani 1 1 d . U . . .
H37A H 0.9854 0.9414 0.5392 0.065 Uiso 1 1 calc R U . . .
H37B H 1.0606 0.9932 0.5865 0.065 Uiso 1 1 calc R U . . .
C38 C 1.1541(2) 0.94401(19) 0.53731(9) 0.0543(9) Uani 1 1 d G U . . .
C43 C 1.1536(2) 0.88954(18) 0.49387(9) 0.0623(10) Uani 1 1 d G U . . .
H43 H 1.0934 0.8464 0.4812 0.075 Uiso 1 1 calc R U . . .
C42 C 1.2429(3) 0.8996(2) 0.46943(10) 0.0819(14) Uani 1 1 d G U . . .
H42 H 1.2426 0.8632 0.4404 0.098 Uiso 1 1 calc R U . . .
C41 C 1.3329(3) 0.9641(3) 0.48843(15) 0.1040(19) Uani 1 1 d G U . . .
H41 H 1.3927 0.9708 0.4721 0.125 Uiso 1 1 calc R U . . .
C40 C 1.3335(2) 1.0186(3) 0.53187(15) 0.109(2) Uani 1 1 d G U . . .
H40 H 1.3937 1.0618 0.5446 0.130 Uiso 1 1 calc R U . . .
C39 C 1.2441(3) 1.0085(2) 0.55631(11) 0.0820(13) Uani 1 1 d G U . . .
H39 H 1.2445 1.0450 0.5854 0.098 Uiso 1 1 calc R U . . .
C18 C 0.4667(3) 0.5735(3) 0.41424(13) 0.0514(8) Uani 1 1 d . U . . .
H18A H 0.4880 0.6090 0.4459 0.062 Uiso 1 1 calc R U . . .
H18B H 0.3924 0.5980 0.3971 0.062 Uiso 1 1 calc R U . . .
C2 C 0.7423(3) 0.6598(3) 0.45741(14) 0.0565(9) Uani 1 1 d . U . . .
H2A H 0.7326 0.7289 0.4461 0.068 Uiso 1 1 calc R U . . .
H2B H 0.6898 0.6475 0.4791 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4567(2) 0.46275(16) 0.42505(9) 0.0517(8) Uani 1 1 d G U . . .
C20 C 0.54577(17) 0.41187(19) 0.45625(9) 0.0555(9) Uani 1 1 d G U . . .
H20 H 0.6122 0.4459 0.4710 0.067 Uiso 1 1 calc R U . . .
C21 C 0.5356(3) 0.31008(19) 0.46538(10) 0.0742(12) Uani 1 1 d G U . . .
H21 H 0.5952 0.2760 0.4862 0.089 Uiso 1 1 calc R U . . .
C22 C 0.4363(3) 0.25916(16) 0.44331(13) 0.0942(17) Uani 1 1 d G U . . .
H22 H 0.4295 0.1911 0.4494 0.113 Uiso 1 1 calc R U . . .
C23 C 0.3472(2) 0.3100(2) 0.41211(12) 0.0933(18) Uani 1 1 d G U . . .
H23 H 0.2808 0.2760 0.3974 0.112 Uiso 1 1 calc R U . . .
C24 C 0.35742(18) 0.4118(2) 0.40298(10) 0.0727(12) Uani 1 1 d G U . . .
H24 H 0.2978 0.4459 0.3821 0.087 Uiso 1 1 calc R U . . .
C6 C 0.5475(3) 0.73131(18) 0.35667(12) 0.0610(10) Uani 1 1 d G U . . .
C11 C 0.6072(3) 0.7678(3) 0.32223(15) 0.0943(16) Uani 1 1 d G U . . .
H11 H 0.6595 0.7270 0.3112 0.113 Uiso 1 1 calc R U . . .
C10 C 0.5887(4) 0.8653(3) 0.30424(17) 0.129(3) Uani 1 1 d G U . . .
H10 H 0.6286 0.8897 0.2812 0.154 Uiso 1 1 calc R U . . .
C9 C 0.5104(5) 0.9263(2) 0.3207(2) 0.156(4) Uani 1 1 d G U . . .
H9 H 0.4980 0.9915 0.3086 0.187 Uiso 1 1 calc R U . . .
C8 C 0.4507(5) 0.8898(3) 0.3551(2) 0.192(5) Uani 1 1 d G U . . .
H8 H 0.3984 0.9306 0.3661 0.230 Uiso 1 1 calc R U . . .
C7 C 0.4692(4) 0.7923(3) 0.37311(18) 0.134(3) Uani 1 1 d G U . . .
H7 H 0.4293 0.7679 0.3962 0.161 Uiso 1 1 calc R U . . .
C4 C 0.8987(3) 0.7304(3) 0.52377(15) 0.0615(10) Uani 1 1 d . U . . .
H4A H 0.8432 0.7366 0.5446 0.074 Uiso 1 1 calc R U . . .
H4B H 0.8977 0.7924 0.5051 0.074 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
Br2 Mn3 2.5173(7) . ?
Br4 Mn3 2.4963(7) . ?
Br3 Mn3 2.5089(9) . ?
Br1 Mn3 2.4923(8) . ?
P2 C5 1.800(3) . ?
P2 C25 1.7803(18) . ?
P2 C31 1.791(2) . ?
P2 C37 1.819(4) . ?
P1 C1 1.797(3) . ?
P1 C12 1.7815(18) . ?
P1 C18 1.805(4) . ?
P1 C6 1.786(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.539(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.521(5) . ?
C3 C4 1.510(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.534(5) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C31 C36 1.3900 . ?
C31 C32 1.3900 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 H32 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.511(4) . ?
C38 C43 1.3900 . ?
C38 C39 1.3900 . ?
C43 H43 0.9300 . ?
C43 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C39 1.3900 . ?
C39 H39 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.516(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C6 C11 1.3900 . ?
C6 C7 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 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 H7 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 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
Br4 Mn3 Br2 109.23(3) . . ?
Br4 Mn3 Br3 109.97(3) . . ?
Br3 Mn3 Br2 109.31(3) . . ?
Br1 Mn3 Br2 111.11(3) . . ?
Br1 Mn3 Br4 107.80(3) . . ?
Br1 Mn3 Br3 109.40(3) . . ?
C5 P2 C37 110.35(17) . . ?
C25 P2 C5 112.20(14) . . ?
C25 P2 C31 109.32(12) . . ?
C25 P2 C37 107.88(16) . . ?
C31 P2 C5 108.85(15) . . ?
C31 P2 C37 108.15(15) . . ?
C1 P1 C18 111.60(16) . . ?
C12 P1 C1 110.68(14) . . ?
C12 P1 C18 109.42(15) . . ?
C12 P1 C6 107.89(14) . . ?
C6 P1 C1 108.52(17) . . ?
C6 P1 C18 108.63(17) . . ?
P2 C5 H5A 109.4 . . ?
P2 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 P2 111.1(2) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 C2 110.6(3) . . ?
P1 C1 H1A 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P1 113.3(2) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C26 C25 P2 120.56(13) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 P2 119.14(13) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C13 C12 P1 121.13(14) . . ?
C13 C12 C17 120.0 . . ?
C17 C12 P1 118.85(14) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C36 C31 P2 120.82(16) . . ?
C36 C31 C32 120.0 . . ?
C32 C31 P2 119.14(16) . . ?
C31 C36 H36 120.0 . . ?
C31 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
P2 C37 H37A 108.7 . . ?
P2 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 P2 114.2(2) . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C43 C38 C37 121.1(2) . . ?
C43 C38 C39 120.0 . . ?
C39 C38 C37 118.8(2) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
P1 C18 H18A 108.5 . . ?
P1 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 P1 114.9(2) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C3 C2 C1 112.4(3) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 C18 119.2(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C11 C6 P1 118.8(2) . . ?
C11 C6 C7 120.0 . . ?
C7 C6 P1 121.2(2) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 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 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 C5 113.2(3) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?

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
P2 C5 C4 C3 178.9(3) . . . . ?
P2 C25 C26 C27 173.7(2) . . . . ?
P2 C25 C30 C29 -173.8(2) . . . . ?
P2 C31 C36 C35 177.6(2) . . . . ?
P2 C31 C32 C33 -177.6(2) . . . . ?
P2 C37 C38 C43 75.5(3) . . . . ?
P2 C37 C38 C39 -106.0(3) . . . . ?
P1 C1 C2 C3 178.7(3) . . . . ?
P1 C12 C13 C14 -178.3(2) . . . . ?
P1 C12 C17 C16 178.3(2) . . . . ?
P1 C18 C19 C20 68.6(3) . . . . ?
P1 C18 C19 C24 -110.8(2) . . . . ?
P1 C6 C11 C10 177.1(3) . . . . ?
P1 C6 C7 C8 -177.0(3) . . . . ?
C5 P2 C25 C26 33.3(2) . . . . ?
C5 P2 C25 C30 -152.97(17) . . . . ?
C5 P2 C31 C36 -105.9(2) . . . . ?
C5 P2 C31 C32 71.7(2) . . . . ?
C5 P2 C37 C38 -70.8(3) . . . . ?
C1 P1 C12 C13 -23.2(2) . . . . ?
C1 P1 C12 C17 158.50(19) . . . . ?
C1 P1 C18 C19 -72.6(3) . . . . ?
C1 P1 C6 C11 66.2(3) . . . . ?
C1 P1 C6 C7 -116.8(3) . . . . ?
C25 P2 C5 C4 179.7(2) . . . . ?
C25 P2 C31 C36 131.23(19) . . . . ?
C25 P2 C31 C32 -51.2(2) . . . . ?
C25 P2 C37 C38 52.1(3) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C12 P1 C1 C2 176.2(3) . . . . ?
C12 P1 C18 C19 50.2(3) . . . . ?
C12 P1 C6 C11 -53.8(3) . . . . ?
C12 P1 C6 C7 123.3(3) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C31 P2 C5 C4 58.5(3) . . . . ?
C31 P2 C25 C26 154.15(17) . . . . ?
C31 P2 C25 C30 -32.12(19) . . . . ?
C31 P2 C37 C38 170.3(2) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C37 P2 C5 C4 -60.0(3) . . . . ?
C37 P2 C25 C26 -88.5(2) . . . . ?
C37 P2 C25 C30 85.3(2) . . . . ?
C37 P2 C31 C36 14.0(2) . . . . ?
C37 P2 C31 C32 -168.4(2) . . . . ?
C37 C38 C43 C42 178.4(3) . . . . ?
C37 C38 C39 C40 -178.5(3) . . . . ?
C38 C43 C42 C41 0.0 . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C43 C42 C41 C40 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C18 P1 C1 C2 -61.7(3) . . . . ?
C18 P1 C12 C13 -146.59(19) . . . . ?
C18 P1 C12 C17 35.1(2) . . . . ?
C18 P1 C6 C11 -172.3(2) . . . . ?
C18 P1 C6 C7 4.7(3) . . . . ?
C18 C19 C20 C21 -179.4(2) . . . . ?
C18 C19 C24 C23 179.4(2) . . . . ?
C2 C3 C4 C5 175.9(3) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C6 P1 C1 C2 57.9(3) . . . . ?
C6 P1 C12 C13 95.39(19) . . . . ?
C6 P1 C12 C17 -82.90(19) . . . . ?
C6 P1 C18 C19 167.8(2) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C4 C3 C2 C1 166.4(3) . . . . ?

_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 4.622
_oxdiff_exptl_absorpt_empirical_full_min 0.550
####################################################################### 
# 
# 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_b_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2349449'
loop_
_audit_author_name
_audit_author_address
'jianbin luo'
;sun yat sen university
China
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C44 H42 F4 P2, C H4 O'
_chemical_formula_sum            'C45 H46 Br4 F4 Mn O P2'
_chemical_formula_weight         1115.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONMnPBr
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.2655(2)
_cell_length_b                   19.6016(3)
_cell_length_c                   19.2241(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.3610(10)
_cell_angle_gamma                90
_cell_volume                     4593.47(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54774
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5410
_cell_measurement_theta_min      2.0130
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            94218
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.918
_diffrn_reflns_theta_min         2.078
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  -1.00   0.50    2.73    --   -5.52 -38.00-150.00  154
  2  ω     -9.00  23.00   0.50    2.73    --   -5.52 -99.00   0.00   64
  3  ω    -18.00  34.00   0.50    2.73    --    6.22 -99.00  30.00  104
  4  ω      2.00  52.00   0.50    2.73    --    6.22  38.00 150.00  100
  5  ω    -11.00  20.00   0.50    2.73    --   -5.51 -99.00 -60.00   62
  6  ω    -67.00  -2.00   0.50    2.73    --   -5.51 -57.00 120.00  130
  7  ω    -16.00  40.00   0.50    2.73    --    6.29 -99.00-150.00  112
  8  ω      6.00  76.00   0.50    2.73    --    6.29  57.00   0.00  140
  9  ω    -81.00  10.00   0.50    2.73    --   -5.51 -19.00  90.00  182
 10  ω    -20.00  30.00   0.50    2.73    --   -5.51  38.00  60.00  100
 11  ω    -20.00  68.00   0.50    2.73    --   -5.51  38.00-150.00  176
 12  ω    -67.00  22.00   0.50    0.05    --    6.29 -31.00-105.37  178
 13  ω    -66.00 -15.00   0.50    0.05    --    6.29 -40.00 134.68  102
 14  ω     -3.00  22.00   0.50    0.05    --    6.29 -40.00 134.68   50
 15  ω    -66.00 -41.00   0.50    0.05    --    6.29 -31.00  26.16   50
 16  ω    -37.00  22.00   0.50    0.05    --    6.29 -31.00  26.16  118
 17  ω    -24.00  22.00   0.50    0.05    --    6.29 -31.00 -24.05   92
 18  ω    -20.00  68.00   0.50    0.05    --   -5.51  38.00 -60.00  176
 19  ω     18.00  55.00   0.50    0.05    --    6.29-126.00  96.58   74
 20  ω    -68.00  22.00   0.50    0.05    --    6.29 -30.00-122.51  180
 21  ω    -70.00  -7.00   0.50    0.05    --    6.29 -28.00   7.32  126
 22  ω    -18.00  40.00   0.50    0.05    --    6.29 -99.00-180.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0225375000
_diffrn_orient_matrix_UB_12      0.0322607000
_diffrn_orient_matrix_UB_13      0.0070494000
_diffrn_orient_matrix_UB_21      0.0428077000
_diffrn_orient_matrix_UB_22      0.0163705000
_diffrn_orient_matrix_UB_23      -0.0155782000
_diffrn_orient_matrix_UB_31      -0.0323258000
_diffrn_orient_matrix_UB_32      -0.0008207000
_diffrn_orient_matrix_UB_33      -0.0329555000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.776
_reflns_number_gt                11020
_reflns_number_total             12270
_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 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 4525 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         12270
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.052
_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)+(0.0249P)²+2.1170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0597
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b), C19(H19a,H19b), C5(H5a,H5b), C6(H6a,H6b), C4(H4a,H4b), C2(H2a,
 H2b), C1(H1a,H1b), C3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C11(H11), C29(H29), C31(H31), C10(H10), C30(H30), C28(H28),
 C33(H33), C34(H34), C14(H14), C40(H40), C12(H12), C37(H37), C9(H9), C25(H25),
 C8(H8), C22(H22), C21(H21), C35(H35), C44(H44), C16(H16), C41(H41), C36(H36),
 C18(H18), C15(H15), C17(H17)
2.c Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Br2 Br 0.18413(3) 0.83184(2) -0.04515(2) 0.02031(8) Uani 1 1 d . . . . .
Br3 Br 0.19788(3) 0.65403(2) 0.07286(2) 0.02204(8) Uani 1 1 d . . . . .
Br4 Br 0.13212(3) 0.83256(2) 0.16170(2) 0.02168(8) Uani 1 1 d . . . . .
Br1 Br 0.44571(3) 0.79841(2) 0.09793(2) 0.02475(9) Uani 1 1 d . . . . .
Mn1 Mn 0.24371(4) 0.77948(3) 0.07342(3) 0.01644(11) Uani 1 1 d . . . . .
P2 P 0.40704(8) 0.17777(4) 0.86973(5) 0.01548(17) Uani 1 1 d . . . . .
P1 P 0.55816(7) 0.45123(5) 0.54344(4) 0.01643(17) Uani 1 1 d . . . . .
F4 F 0.7962(3) 0.10651(18) 0.67517(15) 0.0552(8) Uani 1 1 d . . . . .
F3 F 0.7765(2) 0.23602(17) 0.71456(15) 0.0497(8) Uani 1 1 d . . . . .
F1 F 0.0720(2) 0.55833(18) 0.4149(2) 0.0635(10) Uani 1 1 d . . . . .
C27 C 0.4011(3) 0.24674(19) 0.99625(18) 0.0194(7) Uani 1 1 d . . . . .
H27 H 0.4783 0.2404 1.0038 0.023 Uiso 1 1 calc R U . . .
C11 C 0.8762(3) 0.50884(19) 0.59672(18) 0.0208(7) Uani 1 1 d . . . . .
H11 H 0.9178 0.5498 0.6000 0.025 Uiso 1 1 calc R U . . .
F2 F 0.1182(2) 0.52554(18) 0.5507(2) 0.0674(11) Uani 1 1 d . . . . .
C29 C 0.2352(3) 0.29214(19) 1.0335(2) 0.0238(8) Uani 1 1 d . . . . .
H29 H 0.1990 0.3166 1.0669 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2273(3) 0.22898(19) 0.92553(19) 0.0216(7) Uani 1 1 d . . . . .
H31 H 0.1864 0.2105 0.8850 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9271(3) 0.4466(2) 0.61400(19) 0.0226(7) Uani 1 1 d . . . . .
H10 H 1.0035 0.4452 0.6289 0.027 Uiso 1 1 calc R U . . .
O1 O 0.1620(4) 0.6168(3) 0.2403(2) 0.0651(12) Uani 1 1 d . . . . .
H1 H 0.1711 0.6271 0.1989 0.098 Uiso 1 1 calc R U . . .
C38 C 0.5527(3) 0.17181(19) 0.89710(18) 0.0180(7) Uani 1 1 d . . . . .
H38A H 0.5798 0.2163 0.9164 0.022 Uiso 1 1 calc R U . . .
H38B H 0.5658 0.1372 0.9346 0.022 Uiso 1 1 calc R U . . .
C30 C 0.1746(3) 0.2657(2) 0.9741(2) 0.0242(8) Uani 1 1 d . . . . .
H30 H 0.0975 0.2726 0.9666 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3475(3) 0.28306(19) 1.0443(2) 0.0232(8) Uani 1 1 d . . . . .
H28 H 0.3882 0.3017 1.0848 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5111(3) 0.53812(18) 0.53341(19) 0.0211(7) Uani 1 1 d . . . . .
H19A H 0.5191 0.5608 0.5797 0.025 Uiso 1 1 calc R U . . .
H19B H 0.5576 0.5629 0.5029 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3617(3) 0.04767(19) 0.91118(18) 0.0189(7) Uani 1 1 d . . . . .
H33 H 0.3817 0.0640 0.9573 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4143(3) 0.30263(19) 0.80330(19) 0.0215(7) Uani 1 1 d . . . . .
H5A H 0.3498 0.3273 0.8173 0.026 Uiso 1 1 calc R U . . .
H5B H 0.4747 0.3068 0.8417 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3355(3) -0.02056(19) 0.89990(19) 0.0225(7) Uani 1 1 d . . . . .
H34 H 0.3381 -0.0511 0.9384 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5709(3) 0.4356(2) 0.40259(19) 0.0224(8) Uani 1 1 d . . . . .
H14 H 0.6175 0.4744 0.4071 0.027 Uiso 1 1 calc R U . . .
C40 C 0.6236(3) 0.0854(2) 0.8150(2) 0.0280(8) Uani 1 1 d . . . . .
H40 H 0.5881 0.0503 0.8381 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7648(3) 0.51083(18) 0.57466(18) 0.0192(7) Uani 1 1 d . . . . .
H12 H 0.7303 0.5533 0.5630 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3854(3) 0.22691(19) 0.79096(18) 0.0199(7) Uani 1 1 d . . . . .
H6A H 0.4309 0.2080 0.7562 0.024 Uiso 1 1 calc R U . . .
H6B H 0.3075 0.2231 0.7713 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5264(3) 0.40888(18) 0.46120(17) 0.0180(7) Uani 1 1 d . . . . .
C20 C 0.3921(3) 0.54220(18) 0.5020(2) 0.0203(7) Uani 1 1 d . . . . .
C37 C 0.3299(3) 0.0685(2) 0.78631(18) 0.0216(7) Uani 1 1 d . . . . .
H37 H 0.3289 0.0987 0.7476 0.026 Uiso 1 1 calc R U . . .
C39 C 0.6156(3) 0.1524(2) 0.83673(19) 0.0204(7) Uani 1 1 d . . . . .
C9 C 0.8660(3) 0.3866(2) 0.6095(2) 0.0252(8) Uani 1 1 d . . . . .
H9 H 0.9007 0.3443 0.6219 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3076(4) 0.5299(2) 0.5423(2) 0.0282(8) Uani 1 1 d . . . . .
H25 H 0.3231 0.5179 0.5902 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7546(3) 0.38840(19) 0.58709(18) 0.0223(8) Uani 1 1 d . . . . .
H8 H 0.7133 0.3473 0.5836 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2599(4) 0.5641(2) 0.4019(2) 0.0341(10) Uani 1 1 d . . . . .
H22 H 0.2438 0.5759 0.3539 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3678(3) 0.5588(2) 0.4319(2) 0.0259(8) Uani 1 1 d . . . . .
H21 H 0.4258 0.5667 0.4040 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7028(3) 0.45082(17) 0.56948(18) 0.0184(7) Uani 1 1 d . . . . .
C35 C 0.3057(3) -0.0442(2) 0.8328(2) 0.0253(8) Uani 1 1 d . . . . .
H35 H 0.2870 -0.0909 0.8254 0.030 Uiso 1 1 calc R U . . .
C44 C 0.6673(3) 0.2044(2) 0.8022(2) 0.0244(8) Uani 1 1 d . . . . .
H44 H 0.6624 0.2505 0.8166 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3413(3) 0.21956(17) 0.93690(18) 0.0176(7) Uani 1 1 d . . . . .
C32 C 0.3584(3) 0.09212(18) 0.85430(17) 0.0172(7) Uani 1 1 d . . . . .
C42 C 0.7334(4) 0.1207(3) 0.7274(2) 0.0376(11) Uani 1 1 d . . . . .
C4 C 0.4492(4) 0.33442(19) 0.7364(2) 0.0236(8) Uani 1 1 d . . . . .
H4A H 0.5206 0.3146 0.7274 0.028 Uiso 1 1 calc R U . . .
H4B H 0.3947 0.3219 0.6965 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4780(3) 0.3477(2) 0.3315(2) 0.0297(9) Uani 1 1 d . . . . .
H16 H 0.4619 0.3264 0.2872 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6831(4) 0.0689(3) 0.7597(2) 0.0368(10) Uani 1 1 d . . . . .
H41 H 0.6887 0.0230 0.7447 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7252(4) 0.1874(3) 0.7473(2) 0.0322(10) Uani 1 1 d . . . . .
C36 C 0.3029(3) 0.0000(2) 0.7759(2) 0.0254(8) Uani 1 1 d . . . . .
H36 H 0.2825 -0.0166 0.7299 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5272(4) 0.4396(2) 0.68300(19) 0.0281(9) Uani 1 1 d . . . . .
H2A H 0.6059 0.4298 0.6966 0.034 Uiso 1 1 calc R U . . .
H2B H 0.5181 0.4897 0.6806 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1774(4) 0.5522(2) 0.4423(3) 0.0382(11) Uani 1 1 d . . . . .
C1 C 0.4923(3) 0.40879(19) 0.61026(18) 0.0201(7) Uani 1 1 d . . . . .
H1A H 0.4117 0.4127 0.5994 0.024 Uiso 1 1 calc R U . . .
H1B H 0.5115 0.3597 0.6107 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4562(3) 0.3526(2) 0.45445(19) 0.0223(7) Uani 1 1 d . . . . .
H18 H 0.4244 0.3356 0.4939 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1999(4) 0.5351(2) 0.5120(3) 0.0374(11) Uani 1 1 d . . . . .
C15 C 0.5457(3) 0.4042(2) 0.3380(2) 0.0276(8) Uani 1 1 d . . . . .
H15 H 0.5751 0.4218 0.2979 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4333(3) 0.3217(2) 0.3891(2) 0.0286(9) Uani 1 1 d . . . . .
H17 H 0.3870 0.2827 0.3840 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4600(4) 0.4110(2) 0.7390(2) 0.0277(9) Uani 1 1 d . . . . .
H3A H 0.4953 0.4245 0.7858 0.033 Uiso 1 1 calc R U . . .
H3B H 0.3858 0.4315 0.7328 0.033 Uiso 1 1 calc R U . . .
C45 C 0.0745(6) 0.6590(3) 0.2636(3) 0.0591(16) Uani 1 1 d . . . . .
H45A H 0.0733 0.7034 0.2400 0.089 Uiso 1 1 calc R U . . .
H45B H 0.0880 0.6658 0.3143 0.089 Uiso 1 1 calc R U . . .
H45C H 0.0038 0.6362 0.2521 0.089 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
Br2 Mn1 2.5327(6) . ?
Br3 Mn1 2.5222(6) . ?
Br4 Mn1 2.5200(6) . ?
Br1 Mn1 2.4980(6) . ?
P2 C38 1.810(4) . ?
P2 C6 1.789(4) . ?
P2 C26 1.794(4) . ?
P2 C32 1.795(4) . ?
P1 C19 1.802(4) . ?
P1 C13 1.790(4) . ?
P1 C7 1.790(4) . ?
P1 C1 1.796(4) . ?
F4 C42 1.360(5) . ?
F3 C43 1.338(5) . ?
F1 C23 1.346(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(5) . ?
C27 C26 1.392(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(5) . ?
C11 C12 1.386(5) . ?
F2 C24 1.326(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(6) . ?
C29 C28 1.381(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.393(5) . ?
C31 C26 1.403(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.392(6) . ?
O1 H1 0.8400 . ?
O1 C45 1.464(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.512(5) . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.519(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C33 C32 1.395(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.538(5) . ?
C5 C4 1.533(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.406(5) . ?
C14 C15 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.384(6) . ?
C40 C41 1.393(6) . ?
C12 H12 0.9500 . ?
C12 C7 1.398(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C13 C18 1.396(5) . ?
C20 C25 1.382(6) . ?
C20 C21 1.387(6) . ?
C37 H37 0.9500 . ?
C37 C32 1.394(5) . ?
C37 C36 1.391(6) . ?
C39 C44 1.405(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.402(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.388(6) . ?
C22 C23 1.363(7) . ?
C21 H21 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.393(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.376(6) . ?
C42 C41 1.371(7) . ?
C42 C43 1.370(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.508(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(6) . ?
C16 C17 1.384(6) . ?
C41 H41 0.9500 . ?
C36 H36 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.540(5) . ?
C2 C3 1.534(5) . ?
C23 C24 1.379(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.396(5) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
Br3 Mn1 Br2 110.44(2) . . ?
Br4 Mn1 Br2 108.34(2) . . ?
Br4 Mn1 Br3 105.55(2) . . ?
Br1 Mn1 Br2 106.91(2) . . ?
Br1 Mn1 Br3 111.20(2) . . ?
Br1 Mn1 Br4 114.39(2) . . ?
C6 P2 C38 109.27(17) . . ?
C6 P2 C26 109.07(17) . . ?
C6 P2 C32 110.37(16) . . ?
C26 P2 C38 109.17(17) . . ?
C26 P2 C32 112.22(16) . . ?
C32 P2 C38 106.68(17) . . ?
C13 P1 C19 107.95(16) . . ?
C13 P1 C1 110.24(17) . . ?
C7 P1 C19 109.27(17) . . ?
C7 P1 C13 110.91(16) . . ?
C7 P1 C1 107.97(17) . . ?
C1 P1 C19 110.51(18) . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.9(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C26 119.5(3) . . ?
C26 C31 H31 120.3 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 119.9 . . ?
C45 O1 H1 109.5 . . ?
P2 C38 H38A 109.4 . . ?
P2 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 P2 111.4(2) . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
P1 C19 H19A 109.2 . . ?
P1 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 P1 112.0(3) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.1(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.0(4) . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.7(4) . . ?
C41 C40 H40 119.6 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C7 120.5(3) . . ?
C7 C12 H12 119.7 . . ?
P2 C6 H6A 109.2 . . ?
P2 C6 H6B 109.2 . . ?
C5 C6 P2 112.3(2) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C14 C13 P1 118.0(3) . . ?
C18 C13 P1 121.3(3) . . ?
C18 C13 C14 120.6(3) . . ?
C25 C20 C19 121.0(4) . . ?
C25 C20 C21 119.4(4) . . ?
C21 C20 C19 119.5(3) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C32 119.1(3) . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 C44 119.7(4) . . ?
C44 C39 C38 118.3(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C20 C25 H25 120.3 . . ?
C20 C25 C24 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 118.9(4) . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C12 C7 P1 122.0(3) . . ?
C12 C7 C8 119.3(3) . . ?
C8 C7 P1 118.7(3) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C39 C44 H44 120.5 . . ?
C43 C44 C39 119.0(4) . . ?
C43 C44 H44 120.5 . . ?
C27 C26 P2 121.8(3) . . ?
C27 C26 C31 120.2(3) . . ?
C31 C26 P2 117.9(3) . . ?
C33 C32 P2 118.3(3) . . ?
C37 C32 P2 120.7(3) . . ?
C37 C32 C33 120.6(3) . . ?
F4 C42 C41 120.2(5) . . ?
F4 C42 C43 117.8(5) . . ?
C43 C42 C41 121.9(4) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 C5 114.1(3) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C40 C41 H41 120.8 . . ?
C42 C41 C40 118.3(4) . . ?
C42 C41 H41 120.8 . . ?
F3 C43 C44 119.9(4) . . ?
F3 C43 C42 119.7(4) . . ?
C42 C43 C44 120.4(4) . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C3 C2 C1 112.2(3) . . ?
F1 C23 C22 120.2(5) . . ?
F1 C23 C24 118.8(5) . . ?
C22 C23 C24 121.0(4) . . ?
P1 C1 H1A 109.3 . . ?
P1 C1 H1B 109.3 . . ?
C2 C1 P1 111.5(2) . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
F2 C24 C25 119.9(5) . . ?
F2 C24 C23 119.9(4) . . ?
C23 C24 C25 120.2(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C4 C3 C2 113.1(3) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
P2 C38 C39 C40 -81.4(4) . . . . ?
P2 C38 C39 C44 98.8(3) . . . . ?
P1 C19 C20 C25 77.8(4) . . . . ?
P1 C19 C20 C21 -102.4(4) . . . . ?
P1 C13 C18 C17 179.5(3) . . . . ?
F4 C42 C41 C40 177.1(4) . . . . ?
F4 C42 C43 F3 1.3(6) . . . . ?
F4 C42 C43 C44 -176.7(4) . . . . ?
F1 C23 C24 F2 -0.6(7) . . . . ?
F1 C23 C24 C25 -178.5(4) . . . . ?
C11 C10 C9 C8 0.7(6) . . . . ?
C11 C12 C7 P1 178.3(3) . . . . ?
C11 C12 C7 C8 0.2(5) . . . . ?
C10 C11 C12 C7 -0.1(5) . . . . ?
C10 C9 C8 C7 -0.6(6) . . . . ?
C38 P2 C6 C5 -69.2(3) . . . . ?
C38 P2 C26 C27 5.0(3) . . . . ?
C38 P2 C26 C31 -179.9(3) . . . . ?
C38 P2 C32 C33 65.8(3) . . . . ?
C38 P2 C32 C37 -107.0(3) . . . . ?
C38 C39 C44 C43 179.8(3) . . . . ?
C30 C29 C28 C27 -0.7(6) . . . . ?
C30 C31 C26 P2 -175.2(3) . . . . ?
C30 C31 C26 C27 0.0(5) . . . . ?
C28 C27 C26 P2 175.2(3) . . . . ?
C28 C27 C26 C31 0.2(5) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C19 P1 C13 C14 58.9(3) . . . . ?
C19 P1 C13 C18 -118.6(3) . . . . ?
C19 P1 C7 C12 -4.5(3) . . . . ?
C19 P1 C7 C8 173.7(3) . . . . ?
C19 P1 C1 C2 -66.5(3) . . . . ?
C19 C20 C25 C24 179.0(4) . . . . ?
C19 C20 C21 C22 -178.9(4) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C5 C4 C3 C2 162.4(3) . . . . ?
C34 C33 C32 P2 -173.3(3) . . . . ?
C34 C33 C32 C37 -0.5(5) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C14 C13 C18 C17 2.1(6) . . . . ?
C40 C39 C44 C43 0.0(6) . . . . ?
C12 C11 C10 C9 -0.4(6) . . . . ?
C6 P2 C38 C39 -47.5(3) . . . . ?
C6 P2 C26 C27 -114.3(3) . . . . ?
C6 P2 C26 C31 60.8(3) . . . . ?
C6 P2 C32 C33 -175.6(3) . . . . ?
C6 P2 C32 C37 11.6(4) . . . . ?
C6 C5 C4 C3 169.8(3) . . . . ?
C13 P1 C19 C20 51.6(3) . . . . ?
C13 P1 C7 C12 114.4(3) . . . . ?
C13 P1 C7 C8 -67.5(3) . . . . ?
C13 P1 C1 C2 174.3(3) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C13 C18 C17 C16 -1.5(6) . . . . ?
C20 C25 C24 F2 -177.8(4) . . . . ?
C20 C25 C24 C23 0.2(6) . . . . ?
C39 C40 C41 C42 0.0(6) . . . . ?
C39 C44 C43 F3 -178.9(4) . . . . ?
C39 C44 C43 C42 -0.9(6) . . . . ?
C9 C8 C7 P1 -178.0(3) . . . . ?
C9 C8 C7 C12 0.2(5) . . . . ?
C25 C20 C21 C22 0.9(6) . . . . ?
C22 C23 C24 F2 178.2(4) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C21 C20 C25 C24 -0.7(6) . . . . ?
C21 C22 C23 F1 178.7(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C7 P1 C19 C20 172.3(3) . . . . ?
C7 P1 C13 C14 -60.8(3) . . . . ?
C7 P1 C13 C18 121.7(3) . . . . ?
C7 P1 C1 C2 53.0(3) . . . . ?
C26 P2 C38 C39 -166.7(2) . . . . ?
C26 P2 C6 C5 50.1(3) . . . . ?
C26 P2 C32 C33 -53.7(3) . . . . ?
C26 P2 C32 C37 133.4(3) . . . . ?
C26 C27 C28 C29 0.2(6) . . . . ?
C26 C31 C30 C29 -0.5(6) . . . . ?
C32 P2 C38 C39 71.8(3) . . . . ?
C32 P2 C6 C5 173.8(3) . . . . ?
C32 P2 C26 C27 123.1(3) . . . . ?
C32 P2 C26 C31 -61.8(3) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C32 C37 C36 C35 -0.7(6) . . . . ?
C4 C5 C6 P2 152.3(3) . . . . ?
C41 C40 C39 C38 -179.3(4) . . . . ?
C41 C40 C39 C44 0.5(6) . . . . ?
C41 C42 C43 F3 179.4(4) . . . . ?
C41 C42 C43 C44 1.4(7) . . . . ?
C43 C42 C41 C40 -1.0(7) . . . . ?
C36 C37 C32 P2 173.7(3) . . . . ?
C36 C37 C32 C33 1.1(5) . . . . ?
C23 C22 C21 C20 -0.5(6) . . . . ?
C1 P1 C19 C20 -69.0(3) . . . . ?
C1 P1 C13 C14 179.7(3) . . . . ?
C1 P1 C13 C18 2.2(4) . . . . ?
C1 P1 C7 C12 -124.7(3) . . . . ?
C1 P1 C7 C8 53.4(3) . . . . ?
C1 C2 C3 C4 46.8(5) . . . . ?
C15 C14 C13 P1 -178.8(3) . . . . ?
C15 C14 C13 C18 -1.3(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C17 C16 C15 C14 0.7(6) . . . . ?
C3 C2 C1 P1 171.9(3) . . . . ?

_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 2.039
_oxdiff_exptl_absorpt_empirical_full_min 0.674
