# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_zhousx_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2450541'
loop_
_audit_author_name
_audit_author_address
'Jing Li'
;Guangxi University
China
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C38 H34 O2 P2'
_chemical_formula_sum            'C38 H34 Br4 Mn O2 P2'
_chemical_formula_weight         959.17
_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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.870(6)
_cell_length_b                   24.954(17)
_cell_length_c                   18.197(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4028(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1892
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.988
_cell_measurement_theta_min      1.979
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.406
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         1.979
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2050
_reflns_number_total             3566
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1800
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.02(2)
 -0.02(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 P04-H04
 0.9 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
6.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00F(H00F), C00H(H00H), C009(H009), C00E(H00E),
 C00L(H00L), C00J(H00J), C00M(H00M), C00I(H00I), C00G(H00K), C00O(H00O),
 C00N(H00N)
6.b Fitted hexagon refined as free rotating group:
 C00H(C009,C007,C00E,C00L,C00J), C00M(C00I,C00C,C00G,C00O,C00N)
6.c Idealised Me refined as rotating group:
 C00K(H00A,H00C,H00G)
;
_atom_sites_solution_hydrogens   mixed
_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
Br01 Br 0.62513(10) 0.60297(3) 0.14780(5) 0.0624(2) Uani 1 1 d . U . . .
Br02 Br 0.69146(14) 0.71389(4) 0.31330(6) 0.0960(4) Uani 1 1 d . U . . .
Mn03 Mn 0.500000 0.65604(7) 0.250000 0.0621(6) Uani 1 2 d S TU P . .
P04 P 0.5351(2) 0.41104(7) 0.44823(12) 0.0448(5) Uani 1 1 d D U . . .
O005 O 0.8624(6) 0.5784(2) 0.4753(3) 0.0600(15) Uani 1 1 d . U . . .
C006 C 0.7164(7) 0.5026(3) 0.4595(4) 0.0394(16) Uani 1 1 d . U . . .
C008 C 0.7938(8) 0.5454(3) 0.4267(4) 0.0462(16) Uani 1 1 d . U . . .
C00A C 0.6406(9) 0.4661(3) 0.4134(4) 0.0453(16) Uani 1 1 d . U . . .
C00B C 0.6454(9) 0.4723(3) 0.3363(4) 0.0535(19) Uani 1 1 d . U . . .
H00B H 0.596721 0.447931 0.305863 0.064 Uiso 1 1 calc R . . . .
C00D C 0.7228(9) 0.5149(3) 0.3069(5) 0.0580(19) Uani 1 1 d . U . . .
H00D H 0.722948 0.519501 0.256192 0.070 Uiso 1 1 calc R . . . .
C00F C 0.8006(9) 0.5513(3) 0.3501(5) 0.0556(18) Uani 1 1 d . U . . .
H00F H 0.855974 0.578877 0.328848 0.067 Uiso 1 1 calc R . . . .
C00H C 0.1422(4) 0.36687(16) 0.3512(2) 0.082(2) Uani 1 1 d . U . . .
H00H H 0.098278 0.335743 0.332938 0.098 Uiso 1 1 calc R . . . .
C009 C 0.2875(5) 0.36546(18) 0.3796(3) 0.066(2) Uani 1 1 d G U . . .
H009 H 0.340890 0.333381 0.380475 0.080 Uiso 1 1 calc R . . . .
C007 C 0.3531(5) 0.4120(2) 0.4069(3) 0.0559(17) Uani 1 1 d G U . . .
C00E C 0.2734(7) 0.45992(19) 0.4056(4) 0.070(2) Uani 1 1 d G U . . .
H00E H 0.317265 0.491047 0.423854 0.084 Uiso 1 1 calc R . . . .
C00L C 0.1280(7) 0.46133(16) 0.3772(4) 0.082(2) Uani 1 1 d G U . . .
H00L H 0.074653 0.493410 0.376318 0.099 Uiso 1 1 calc R . . . .
C00J C 0.0624(5) 0.41481(18) 0.3499(3) 0.088(2) Uani 1 1 d G U . . .
H00J H -0.034842 0.415758 0.330860 0.106 Uiso 1 1 calc R . . . .
C00K C 0.9588(11) 0.6229(3) 0.4458(6) 0.085(3) Uani 1 1 d . U . . .
H00A H 0.929286 0.630828 0.396224 0.127 Uiso 1 1 calc GR . . . .
H00C H 1.062659 0.612045 0.446544 0.127 Uiso 1 1 calc GR . . . .
H00G H 0.946159 0.654211 0.475760 0.127 Uiso 1 1 calc GR . . . .
C00M C 0.7522(5) 0.28177(16) 0.3627(3) 0.103(2) Uani 1 1 d . U . . .
H00M H 0.799655 0.272193 0.319076 0.123 Uiso 1 1 calc R . . . .
C00I C 0.6927(6) 0.33296(16) 0.3709(3) 0.087(2) Uani 1 1 d G U . . .
H00I H 0.700452 0.357630 0.332824 0.105 Uiso 1 1 calc R . . . .
C00C C 0.6217(7) 0.3473(2) 0.4362(3) 0.0596(18) Uani 1 1 d G U . . .
C00G C 0.6102(7) 0.3104(2) 0.4931(3) 0.072(2) Uani 1 1 d G U . . .
H00K H 0.562680 0.319973 0.536753 0.087 Uiso 1 1 calc R . . . .
C00O C 0.6696(7) 0.2592(2) 0.4849(3) 0.092(2) Uani 1 1 d G U . . .
H00O H 0.661881 0.234536 0.523007 0.110 Uiso 1 1 calc R . . . .
C00N C 0.7406(6) 0.24489(17) 0.4197(3) 0.101(2) Uani 1 1 d G U . . .
H00N H 0.780369 0.210645 0.414169 0.121 Uiso 1 1 calc R . . . .
H04 H 0.505(6) 0.4262(15) 0.4915(11) 0.11(3) Uiso 1 1 d 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 Mn03 2.5386(17) . ?
Br02 Mn03 2.5089(18) . ?
P04 C00A 1.778(8) . ?
P04 C007 1.781(5) . ?
P04 C00C 1.781(5) . ?
O005 C008 1.352(9) . ?
O005 C00K 1.501(10) . ?
C006 C006 1.480(14) 4_566 ?
C006 C008 1.404(10) . ?
C006 C00A 1.409(10) . ?
C008 C00F 1.403(11) . ?
C00A C00B 1.411(10) . ?
C00B C00D 1.374(11) . ?
C00D C00F 1.384(11) . ?
C00H C009 1.3900 . ?
C00H C00J 1.3900 . ?
C009 C007 1.3900 . ?
C007 C00E 1.3900 . ?
C00E C00L 1.3900 . ?
C00L C00J 1.3900 . ?
C00M C00I 1.3900 . ?
C00M C00N 1.3900 . ?
C00I C00C 1.3900 . ?
C00C C00G 1.3900 . ?
C00G C00O 1.3900 . ?
C00O C00N 1.3900 . ?

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 Mn03 Br01 117.10(9) . 3_655 ?
Br02 Mn03 Br01 109.92(5) 3_655 3_655 ?
Br02 Mn03 Br01 109.91(5) . . ?
Br02 Mn03 Br01 105.06(5) 3_655 . ?
Br02 Mn03 Br01 105.06(5) . 3_655 ?
Br02 Mn03 Br02 109.75(9) . 3_655 ?
C00A P04 C007 108.4(3) . . ?
C00A P04 C00C 114.8(3) . . ?
C00C P04 C007 110.5(3) . . ?
C008 O005 C00K 118.2(6) . . ?
C008 C006 C006 119.3(7) . 4_566 ?
C008 C006 C00A 118.2(7) . . ?
C00A C006 C006 122.5(7) . 4_566 ?
O005 C008 C006 113.9(6) . . ?
O005 C008 C00F 124.5(7) . . ?
C00F C008 C006 121.6(7) . . ?
C006 C00A P04 122.5(6) . . ?
C006 C00A C00B 120.4(7) . . ?
C00B C00A P04 117.1(6) . . ?
C00D C00B C00A 119.2(7) . . ?
C00B C00D C00F 122.3(8) . . ?
C00D C00F C008 118.3(7) . . ?
C009 C00H C00J 120.0 . . ?
C007 C009 C00H 120.0 . . ?
C009 C007 P04 121.3(3) . . ?
C009 C007 C00E 120.0 . . ?
C00E C007 P04 118.7(3) . . ?
C00L C00E C007 120.0 . . ?
C00E C00L C00J 120.0 . . ?
C00L C00J C00H 120.0 . . ?
C00I C00M C00N 120.0 . . ?
C00C C00I C00M 120.0 . . ?
C00I C00C P04 122.0(3) . . ?
C00I C00C C00G 120.0 . . ?
C00G C00C P04 117.9(3) . . ?
C00C C00G C00O 120.0 . . ?
C00N C00O C00G 120.0 . . ?
C00O C00N C00M 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.02(2)
2 -0.02(2)

####################################################################### 
# 
# 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_mo_240708lj1_0m
_database_code_depnum_ccdc_archive 'CCDC 2450544'
loop_
_audit_author_name
_audit_author_address
'Jing Li'
;Guangxi University
China
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C38 H34 O2 P2'
_chemical_formula_sum            'C38 H34 Br4 Mn O2 P2'
_chemical_formula_weight         959.17
_chemical_absolute_configuration ad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.3199(6)
_cell_length_b                   11.2470(4)
_cell_length_c                   14.7379(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.670(2)
_cell_angle_gamma                90
_cell_volume                     1956.29(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8349
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      28.139
_cell_measurement_theta_min      2.629
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    4.535
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1447 before and 0.0893 after correction.
The Ratio of minimum to maximum transmission is 0.3224.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22199
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_temperature      301.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    0.870
_reflns_Friedel_fraction_max     0.816
_reflns_number_gt                6197
_reflns_number_total             8865
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 2076 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.049
_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)+(0.0083P)²+0.2378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.62935(8) 0.66054(10) 0.11553(6) 0.0661(3) Uani 1 1 d . . . . .
Br2 Br 0.68254(7) 0.30668(9) 0.17836(6) 0.0588(3) Uani 1 1 d . . . . .
Br3 Br 0.56044(7) 0.55122(9) 0.35116(6) 0.0557(2) Uani 1 1 d . . . . .
Br4 Br 0.88995(7) 0.53255(11) 0.35048(6) 0.0683(3) Uani 1 1 d . . . . .
Mn1 Mn 0.68958(10) 0.51253(13) 0.24791(8) 0.0498(3) Uani 1 1 d . . . . .
P1 P 0.17152(17) 0.33209(19) 0.36636(13) 0.0408(4) Uani 1 1 d . . . . .
H1 H 0.086(6) 0.416(6) 0.334(4) 0.027(17) Uiso 1 1 d . . . . .
P2 P 0.25840(16) 0.6720(2) 0.24878(13) 0.0400(4) Uani 1 1 d . . . . .
H2 H 0.351(5) 0.595(6) 0.251(4) 0.019(15) Uiso 1 1 d . . . . .
O1 O 0.0231(5) 0.3058(6) 0.1177(4) 0.0597(16) Uani 1 1 d . . . . .
O2 O 0.2664(6) 0.4702(7) 0.0672(4) 0.0684(19) Uani 1 1 d . . . . .
C1 C -0.0780(9) 0.2461(12) 0.0643(7) 0.083(4) Uani 1 1 d . . . . .
H1A H -0.105527 0.282490 0.003021 0.124 Uiso 1 1 calc R U . . .
H1B H -0.134754 0.252062 0.097145 0.124 Uiso 1 1 calc R U . . .
H1C H -0.061455 0.163888 0.056916 0.124 Uiso 1 1 calc R U . . .
C2 C 0.0193(6) 0.4273(9) 0.1286(5) 0.046(2) Uani 1 1 d . . . . .
C3 C -0.0779(6) 0.4954(10) 0.0987(6) 0.054(2) Uani 1 1 d . . . . .
H3 H -0.147432 0.459531 0.070251 0.065 Uiso 1 1 calc R U . . .
C4 C -0.0709(7) 0.6153(11) 0.1111(6) 0.062(3) Uani 1 1 d . . . . .
H4 H -0.136635 0.660562 0.090620 0.074 Uiso 1 1 calc R U . . .
C5 C 0.0315(6) 0.6729(9) 0.1537(5) 0.0476(19) Uani 1 1 d . . . . .
H5 H 0.035557 0.755080 0.160471 0.057 Uiso 1 1 calc R U . . .
C6 C 0.1272(6) 0.6017(8) 0.1854(5) 0.0397(18) Uani 1 1 d . . . . .
C7 C 0.1233(6) 0.4792(7) 0.1739(5) 0.0383(17) Uani 1 1 d . . . . .
C8 C 0.2264(6) 0.4018(7) 0.2034(5) 0.0356(16) Uani 1 1 d . . . . .
C9 C 0.2553(6) 0.3342(8) 0.2848(5) 0.0430(18) Uani 1 1 d . . . . .
C10 C 0.3513(7) 0.2591(8) 0.3059(6) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.370368 0.212844 0.360448 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4162(7) 0.2562(9) 0.2434(7) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.479533 0.207046 0.256486 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3898(7) 0.3234(9) 0.1633(6) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.434933 0.319633 0.122451 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2969(7) 0.3965(9) 0.1424(6) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.3351(10) 0.4741(13) 0.0022(8) 0.088(4) Uani 1 1 d . . . . .
H14A H 0.301052 0.527141 -0.049134 0.132 Uiso 1 1 calc R U . . .
H14B H 0.340027 0.395859 -0.022374 0.132 Uiso 1 1 calc R U . . .
H14C H 0.409707 0.501894 0.034994 0.132 Uiso 1 1 calc R U . . .
C15 C 0.2826(6) 0.8065(8) 0.1934(5) 0.0459(19) Uani 1 1 d . . . . .
C16 C 0.2318(9) 0.9111(9) 0.2040(6) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.185083 0.914834 0.243576 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2494(9) 1.0112(10) 0.1564(6) 0.069(3) Uani 1 1 d . . . . .
H17 H 0.213361 1.082169 0.162370 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3209(10) 1.0055(12) 0.0998(6) 0.078(3) Uani 1 1 d . . . . .
H18 H 0.334863 1.073494 0.069061 0.094 Uiso 1 1 calc R U . . .
C19 C 0.3719(9) 0.9000(12) 0.0884(7) 0.069(3) Uani 1 1 d . . . . .
H19 H 0.418581 0.897129 0.048788 0.083 Uiso 1 1 calc R U . . .
C20 C 0.3550(7) 0.8003(10) 0.1340(6) 0.057(2) Uani 1 1 d . . . . .
H20 H 0.390080 0.729202 0.126599 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2572(7) 0.6972(7) 0.3673(5) 0.0421(17) Uani 1 1 d . . . . .
C22 C 0.1627(7) 0.6653(7) 0.3973(5) 0.0438(17) Uani 1 1 d . . . . .
H22 H 0.098656 0.633005 0.354605 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1660(8) 0.6824(8) 0.4903(5) 0.052(2) Uani 1 1 d . . . . .
H23 H 0.104875 0.659200 0.511282 0.063 Uiso 1 1 calc R U . . .
C24 C 0.2591(9) 0.7335(9) 0.5526(6) 0.061(3) Uani 1 1 d . . . . .
H24 H 0.260629 0.745072 0.615400 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3503(9) 0.7678(10) 0.5223(7) 0.067(3) Uani 1 1 d . . . . .
H25 H 0.411903 0.804267 0.564836 0.081 Uiso 1 1 calc R U . . .
C26 C 0.3522(8) 0.7494(9) 0.4310(6) 0.056(2) Uani 1 1 d . . . . .
H26 H 0.414951 0.770967 0.411640 0.067 Uiso 1 1 calc R U . . .
C27 C 0.2611(6) 0.3647(7) 0.4839(5) 0.0449(19) Uani 1 1 d . . . . .
C28 C 0.2286(9) 0.3263(10) 0.5615(6) 0.061(2) Uani 1 1 d . . . . .
H28 H 0.163509 0.280862 0.553742 0.074 Uiso 1 1 calc R U . . .
C29 C 0.2954(11) 0.3572(12) 0.6505(6) 0.082(4) Uani 1 1 d . . . . .
H29 H 0.274844 0.332674 0.703563 0.098 Uiso 1 1 calc R U . . .
C30 C 0.3918(11) 0.4237(12) 0.6619(8) 0.086(4) Uani 1 1 d . . . . .
H30 H 0.435483 0.444673 0.722369 0.103 Uiso 1 1 calc R U . . .
C31 C 0.4238(9) 0.4593(11) 0.5843(8) 0.074(3) Uani 1 1 d . . . . .
H31 H 0.489763 0.503449 0.592455 0.089 Uiso 1 1 calc R U . . .
C32 C 0.3592(7) 0.4302(8) 0.4950(6) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.380927 0.454121 0.442413 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1004(6) 0.1939(8) 0.3643(5) 0.0436(18) Uani 1 1 d . . . . .
C34 C 0.1557(8) 0.0946(8) 0.4080(7) 0.055(2) Uani 1 1 d . . . . .
H34 H 0.230951 0.100282 0.444366 0.066 Uiso 1 1 calc R U . . .
C35 C 0.1017(10) -0.0130(9) 0.3989(8) 0.069(3) Uani 1 1 d . . . . .
H35 H 0.140694 -0.079432 0.429164 0.083 Uiso 1 1 calc R U . . .
C36 C -0.0072(11) -0.0240(10) 0.3464(8) 0.076(3) Uani 1 1 d . . . . .
H36 H -0.042444 -0.097879 0.339269 0.091 Uiso 1 1 calc R U . . .
C37 C -0.0665(9) 0.0758(12) 0.3032(7) 0.076(3) Uani 1 1 d . . . . .
H37 H -0.142486 0.068340 0.269275 0.091 Uiso 1 1 calc R U . . .
C38 C -0.0143(8) 0.1868(9) 0.3097(6) 0.058(2) Uani 1 1 d . . . . .
H38 H -0.053297 0.253288 0.279428 0.070 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 2.5095(16) . ?
Br2 Mn1 2.5233(17) . ?
Br3 Mn1 2.5348(13) . ?
Br4 Mn1 2.5077(15) . ?
P1 H1 1.39(7) . ?
P1 C9 1.795(7) . ?
P1 C27 1.804(8) . ?
P1 C33 1.781(8) . ?
P2 H2 1.42(6) . ?
P2 C6 1.802(8) . ?
P2 C15 1.785(9) . ?
P2 C21 1.774(8) . ?
O1 C1 1.435(10) . ?
O1 C2 1.378(12) . ?
O2 C13 1.348(11) . ?
O2 C14 1.450(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.383(13) . ?
C2 C7 1.392(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(11) . ?
C6 C7 1.387(11) . ?
C7 C8 1.497(10) . ?
C8 C9 1.379(11) . ?
C8 C13 1.419(10) . ?
C9 C10 1.413(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.361(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.362(13) . ?
C15 C20 1.419(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(17) . ?
C19 H19 0.9300 . ?
C19 C20 1.355(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.405(10) . ?
C21 C26 1.401(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(12) . ?
C27 C32 1.384(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(18) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(16) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(12) . ?
C33 C38 1.414(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.369(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.348(16) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(18) . ?
C37 H37 0.9300 . ?
C37 C38 1.396(15) . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Br2 108.95(5) . . ?
Br1 Mn1 Br3 104.85(5) . . ?
Br2 Mn1 Br3 116.55(6) . . ?
Br4 Mn1 Br1 115.44(6) . . ?
Br4 Mn1 Br2 103.91(6) . . ?
Br4 Mn1 Br3 107.55(5) . . ?
C9 P1 H1 106(3) . . ?
C9 P1 C27 109.2(4) . . ?
C27 P1 H1 113(3) . . ?
C33 P1 H1 106(3) . . ?
C33 P1 C9 112.0(4) . . ?
C33 P1 C27 110.9(4) . . ?
C6 P2 H2 110(3) . . ?
C15 P2 H2 107(2) . . ?
C15 P2 C6 112.2(4) . . ?
C21 P2 H2 108(2) . . ?
C21 P2 C6 108.8(3) . . ?
C21 P2 C15 111.4(4) . . ?
C2 O1 C1 118.3(8) . . ?
C13 O2 C14 118.9(8) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.5(7) . . ?
O1 C2 C7 114.4(7) . . ?
C3 C2 C7 121.0(9) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(8) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.3(9) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 121.5 . . ?
C6 C5 C4 117.0(9) . . ?
C6 C5 H5 121.5 . . ?
C5 C6 P2 118.0(7) . . ?
C7 C6 P2 119.6(6) . . ?
C7 C6 C5 122.4(8) . . ?
C2 C7 C8 118.9(7) . . ?
C6 C7 C2 118.0(8) . . ?
C6 C7 C8 123.0(7) . . ?
C9 C8 C7 124.0(6) . . ?
C9 C8 C13 118.4(7) . . ?
C13 C8 C7 117.6(7) . . ?
C8 C9 P1 122.4(6) . . ?
C8 C9 C10 120.8(7) . . ?
C10 C9 P1 116.8(6) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(8) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(8) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(7) . . ?
C13 C12 H12 119.9 . . ?
O2 C13 C8 114.7(8) . . ?
O2 C13 C12 124.9(7) . . ?
C12 C13 C8 120.4(8) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P2 122.5(6) . . ?
C16 C15 C20 120.3(9) . . ?
C20 C15 P2 117.2(7) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(9) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(11) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(10) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(9) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 120.7 . . ?
C19 C20 C15 118.6(10) . . ?
C19 C20 H20 120.7 . . ?
C22 C21 P2 120.7(6) . . ?
C26 C21 P2 119.0(6) . . ?
C26 C21 C22 120.3(7) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(7) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(8) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(8) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(9) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 H26 120.8 . . ?
C25 C26 C21 118.4(9) . . ?
C25 C26 H26 120.8 . . ?
C28 C27 P1 119.1(7) . . ?
C32 C27 P1 119.7(6) . . ?
C32 C27 C28 121.2(8) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.2(11) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(11) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(10) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(11) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.3(9) . . ?
C31 C32 H32 120.4 . . ?
C34 C33 P1 121.9(6) . . ?
C34 C33 C38 120.3(8) . . ?
C38 C33 P1 117.7(7) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(10) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(11) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(10) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(10) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 H38 121.5 . . ?
C37 C38 C33 117.0(10) . . ?
C37 C38 H38 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C9 C10 C11 178.4(7) . . . . ?
P1 C27 C28 C29 -176.8(7) . . . . ?
P1 C27 C32 C31 176.9(7) . . . . ?
P1 C33 C34 C35 -174.4(7) . . . . ?
P1 C33 C38 C37 175.4(7) . . . . ?
P2 C6 C7 C2 176.9(5) . . . . ?
P2 C6 C7 C8 -6.4(10) . . . . ?
P2 C15 C16 C17 -177.1(7) . . . . ?
P2 C15 C20 C19 177.7(7) . . . . ?
P2 C21 C22 C23 177.8(7) . . . . ?
P2 C21 C26 C25 -179.7(8) . . . . ?
O1 C2 C3 C4 -178.3(8) . . . . ?
O1 C2 C7 C6 178.3(6) . . . . ?
O1 C2 C7 C8 1.4(10) . . . . ?
C1 O1 C2 C3 5.9(11) . . . . ?
C1 O1 C2 C7 -174.4(7) . . . . ?
C2 C3 C4 C5 -0.2(14) . . . . ?
C2 C7 C8 C9 -81.1(9) . . . . ?
C2 C7 C8 C13 97.5(9) . . . . ?
C3 C2 C7 C6 -2.0(11) . . . . ?
C3 C2 C7 C8 -178.9(7) . . . . ?
C3 C4 C5 C6 -1.5(12) . . . . ?
C4 C5 C6 P2 -175.2(6) . . . . ?
C4 C5 C6 C7 1.5(11) . . . . ?
C5 C6 C7 C2 0.2(11) . . . . ?
C5 C6 C7 C8 177.0(6) . . . . ?
C6 P2 C15 C16 79.9(8) . . . . ?
C6 P2 C15 C20 -98.0(6) . . . . ?
C6 P2 C21 C22 -1.1(8) . . . . ?
C6 P2 C21 C26 178.8(7) . . . . ?
C6 C7 C8 C9 102.1(9) . . . . ?
C6 C7 C8 C13 -79.2(10) . . . . ?
C7 C2 C3 C4 2.0(12) . . . . ?
C7 C8 C9 P1 -0.4(11) . . . . ?
C7 C8 C9 C10 177.1(7) . . . . ?
C7 C8 C13 O2 4.8(11) . . . . ?
C7 C8 C13 C12 -177.1(8) . . . . ?
C8 C9 C10 C11 0.7(13) . . . . ?
C9 P1 C27 C28 -156.3(7) . . . . ?
C9 P1 C27 C32 25.5(7) . . . . ?
C9 P1 C33 C34 77.0(7) . . . . ?
C9 P1 C33 C38 -98.2(7) . . . . ?
C9 C8 C13 O2 -176.5(7) . . . . ?
C9 C8 C13 C12 1.6(12) . . . . ?
C9 C10 C11 C12 0.1(14) . . . . ?
C10 C11 C12 C13 0.0(14) . . . . ?
C11 C12 C13 O2 177.0(9) . . . . ?
C11 C12 C13 C8 -0.9(13) . . . . ?
C13 C8 C9 P1 -179.1(6) . . . . ?
C13 C8 C9 C10 -1.5(12) . . . . ?
C14 O2 C13 C8 178.1(8) . . . . ?
C14 O2 C13 C12 0.1(14) . . . . ?
C15 P2 C6 C5 -44.5(7) . . . . ?
C15 P2 C6 C7 138.6(6) . . . . ?
C15 P2 C21 C22 123.0(7) . . . . ?
C15 P2 C21 C26 -57.1(8) . . . . ?
C15 C16 C17 C18 -1.6(14) . . . . ?
C16 C15 C20 C19 -0.2(12) . . . . ?
C16 C17 C18 C19 2.0(15) . . . . ?
C17 C18 C19 C20 -1.5(16) . . . . ?
C18 C19 C20 C15 0.6(14) . . . . ?
C20 C15 C16 C17 0.7(13) . . . . ?
C21 P2 C6 C5 79.1(6) . . . . ?
C21 P2 C6 C7 -97.7(6) . . . . ?
C21 P2 C15 C16 -42.3(8) . . . . ?
C21 P2 C15 C20 139.8(6) . . . . ?
C21 C22 C23 C24 2.1(14) . . . . ?
C22 C21 C26 C25 0.2(13) . . . . ?
C22 C23 C24 C25 -0.2(15) . . . . ?
C23 C24 C25 C26 -1.7(16) . . . . ?
C24 C25 C26 C21 1.7(15) . . . . ?
C26 C21 C22 C23 -2.0(13) . . . . ?
C27 P1 C9 C8 -127.1(7) . . . . ?
C27 P1 C9 C10 55.2(7) . . . . ?
C27 P1 C33 C34 -45.3(8) . . . . ?
C27 P1 C33 C38 139.5(6) . . . . ?
C27 C28 C29 C30 -0.3(15) . . . . ?
C28 C27 C32 C31 -1.3(13) . . . . ?
C28 C29 C30 C31 -0.8(17) . . . . ?
C29 C30 C31 C32 0.9(17) . . . . ?
C30 C31 C32 C27 0.1(15) . . . . ?
C32 C27 C28 C29 1.4(13) . . . . ?
C33 P1 C9 C8 109.7(7) . . . . ?
C33 P1 C9 C10 -68.0(7) . . . . ?
C33 P1 C27 C28 -32.3(8) . . . . ?
C33 P1 C27 C32 149.4(6) . . . . ?
C33 C34 C35 C36 0.1(15) . . . . ?
C34 C33 C38 C37 0.1(12) . . . . ?
C34 C35 C36 C37 -1.8(15) . . . . ?
C35 C36 C37 C38 2.6(16) . . . . ?
C36 C37 C38 C33 -1.7(14) . . . . ?
C38 C33 C34 C35 0.7(13) . . . . ?

_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_a_auto
_database_code_depnum_ccdc_archive 'CCDC 2450542'
loop_
_audit_author_name
_audit_author_address
'Jing Li'
;Guangxi University
China
;
_audit_update_record             
;
2025-06-24 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2025-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C38 H34 O2 P2'
_chemical_formula_sum            'C38 H34 Br4 Mn O2 P2'
_chemical_formula_weight         959.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.8222(4)
_cell_length_b                   24.8809(10)
_cell_length_c                   18.1166(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3976.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4802
_cell_measurement_temperature    301.44(12)
_cell_measurement_theta_max      27.4130
_cell_measurement_theta_min      2.2430
_shelx_estimated_absorpt_T_max   0.469
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    4.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8243
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.44(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00   0.00   0.50    3.00    --   -7.35  88.00 -53.00   74
  2  ω    -66.00   8.00   0.50    3.00    --    7.19 -57.00 -60.00  148
  3  ω    -17.00  28.00   0.50    3.00    --   -7.35 -99.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0220122000
_diffrn_orient_matrix_UB_12      -0.0096245000
_diffrn_orient_matrix_UB_13      0.0352653000
_diffrn_orient_matrix_UB_21      -0.0285808000
_diffrn_orient_matrix_UB_22      -0.0237883000
_diffrn_orient_matrix_UB_23      -0.0164874000
_diffrn_orient_matrix_UB_31      0.0718183000
_diffrn_orient_matrix_UB_32      -0.0124156000
_diffrn_orient_matrix_UB_33      0.0043126000
_diffrn_oxdiff_digest_frames     
;
012f36d375b0c1abfcd2e7f6d1b1f1b3dd00312b9a5
;
_diffrn_oxdiff_digest_hkl        
;
0164bb1762b77f69eee24892612c05c18a52e1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                3106
_reflns_number_total             3794
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.007(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.028
_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)+(0.0749P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.993(16)
 0.007(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 P1-H1
 1.4 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.37659(8) 0.39816(3) 0.35262(4) 0.0585(2) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 0.34478(6) 0.250000 0.0594(4) Uani 1 2 d S T P . .
Br2 Br 0.30737(13) 0.28764(4) 0.18690(5) 0.0941(4) Uani 1 1 d . . . . .
P1 P 0.53853(18) 0.58931(6) 0.44808(8) 0.0430(4) Uani 1 1 d D . . . .
H1 H 0.522(8) 0.579(3) 0.5235(16) 0.07(2) Uiso 1 1 d D . . . .
O1 O 0.8666(6) 0.4210(2) 0.4753(3) 0.0649(13) Uani 1 1 d . . . . .
C1 C 0.9618(10) 0.3781(3) 0.4458(6) 0.088(3) Uani 1 1 d . . . . .
H1A H 0.903786 0.356679 0.411953 0.131 Uiso 1 1 calc GR . . . .
H1B H 0.997108 0.355857 0.485583 0.131 Uiso 1 1 calc GR . . . .
H1C H 1.046963 0.393468 0.420542 0.131 Uiso 1 1 calc GR . . . .
C2 C 0.7986(8) 0.4548(3) 0.4270(3) 0.0497(15) Uani 1 1 d . . . . .
C3 C 0.8025(8) 0.4485(3) 0.3501(4) 0.0583(16) Uani 1 1 d . . . . .
H3 H 0.855356 0.419971 0.329284 0.070 Uiso 1 1 calc R . . . .
C4 C 0.7291(9) 0.4841(3) 0.3063(4) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.732445 0.479623 0.255389 0.079 Uiso 1 1 calc R . . . .
C5 C 0.6483(8) 0.5275(3) 0.3358(4) 0.0598(17) Uani 1 1 d . . . . .
H5 H 0.598843 0.551825 0.305070 0.072 Uiso 1 1 calc R . . . .
C6 C 0.6437(7) 0.5336(2) 0.4126(3) 0.0441(13) Uani 1 1 d . . . . .
C7 C 0.7182(6) 0.4970(2) 0.4587(3) 0.0413(12) Uani 1 1 d . . . . .
C8 C 0.3547(7) 0.5899(3) 0.4061(4) 0.0508(15) Uani 1 1 d . . . . .
C9 C 0.2746(9) 0.5411(3) 0.4043(5) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.318451 0.509642 0.422098 0.082 Uiso 1 1 calc R . . . .
C10 C 0.1304(10) 0.5407(4) 0.3758(6) 0.089(3) Uani 1 1 d . . . . .
H10 H 0.074721 0.508935 0.375196 0.106 Uiso 1 1 calc R . . . .
C11 C 0.0683(9) 0.5873(5) 0.3480(6) 0.098(3) Uani 1 1 d . . . . .
H11 H -0.028268 0.586614 0.327462 0.118 Uiso 1 1 calc R . . . .
C12 C 0.1468(10) 0.6339(4) 0.3505(6) 0.094(3) Uani 1 1 d . . . . .
H12 H 0.103114 0.665395 0.332687 0.113 Uiso 1 1 calc R . . . .
C13 C 0.2889(9) 0.6349(3) 0.3789(5) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.342251 0.667156 0.379613 0.086 Uiso 1 1 calc R . . . .
C14 C 0.6254(8) 0.6534(2) 0.4365(4) 0.0517(15) Uani 1 1 d . . . . .
C15 C 0.6934(13) 0.6674(4) 0.3703(5) 0.094(3) Uani 1 1 d . . . . .
H15 H 0.699263 0.642658 0.331909 0.113 Uiso 1 1 calc R . . . .
C16 C 0.7521(15) 0.7181(5) 0.3621(7) 0.121(4) Uani 1 1 d . . . . .
H16 H 0.796511 0.728209 0.317608 0.145 Uiso 1 1 calc R . . . .
C17 C 0.7452(17) 0.7537(5) 0.4193(8) 0.121(4) Uani 1 1 d . . . . .
H17 H 0.790267 0.787324 0.414932 0.145 Uiso 1 1 calc R . . . .
C18 C 0.6721(16) 0.7400(4) 0.4829(7) 0.115(4) Uani 1 1 d . . . . .
H18 H 0.658936 0.765630 0.519709 0.138 Uiso 1 1 calc R . . . .
C19 C 0.6186(12) 0.6897(3) 0.4933(5) 0.081(2) Uani 1 1 d . . . . .
H19 H 0.577444 0.679826 0.538589 0.097 Uiso 1 1 calc R . . . .


_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 2.5308(10) . ?
Mn1 Br2 2.4933(12) 3_655 ?
Mn1 Br2 2.4933(12) . ?
P1 H1 1.40(3) . ?
P1 C6 1.788(6) . ?
P1 C8 1.791(6) . ?
P1 C14 1.782(6) . ?
O1 C1 1.459(9) . ?
O1 C2 1.355(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.401(9) . ?
C2 C7 1.392(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(9) . ?
C6 C7 1.399(9) . ?
C7 C7 1.504(11) 4_566 ?
C8 C9 1.407(10) . ?
C8 C13 1.355(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.353(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.355(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(11) . ?
C14 C19 1.371(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.350(13) . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Br1 116.70(6) . 3_655 ?
Br2 Mn1 Br1 110.05(3) 3_655 3_655 ?
Br2 Mn1 Br1 110.05(3) . . ?
Br2 Mn1 Br1 104.81(3) 3_655 . ?
Br2 Mn1 Br1 104.81(3) . 3_655 ?
Br2 Mn1 Br2 110.46(7) . 3_655 ?
C6 P1 H1 105(3) . . ?
C6 P1 C8 108.9(3) . . ?
C8 P1 H1 109(3) . . ?
C14 P1 H1 109(3) . . ?
C14 P1 C6 115.4(3) . . ?
C14 P1 C8 109.4(3) . . ?
C2 O1 C1 118.2(6) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.2(6) . . ?
O1 C2 C7 115.3(5) . . ?
C7 C2 C3 120.5(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(7) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 P1 117.1(5) . . ?
C7 C6 P1 122.2(4) . . ?
C7 C6 C5 120.7(6) . . ?
C2 C7 C6 118.9(5) . . ?
C2 C7 C7 119.0(6) . 4_566 ?
C6 C7 C7 122.1(6) . 4_566 ?
C9 C8 P1 117.2(5) . . ?
C13 C8 P1 123.4(5) . . ?
C13 C8 C9 119.4(6) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(8) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(8) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(8) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(9) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 121.3(8) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 P1 120.8(6) . . ?
C19 C14 P1 118.9(5) . . ?
C19 C14 C15 120.2(7) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(10) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(10) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(9) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(11) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.4(9) . . ?
C18 C19 H19 120.3 . . ?

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 C6 C7 C2 -179.6(5) . . . . ?
P1 C6 C7 C7 -1.5(7) . . . 4_566 ?
P1 C8 C9 C10 176.9(7) . . . . ?
P1 C8 C13 C12 -177.1(8) . . . . ?
P1 C14 C15 C16 176.6(9) . . . . ?
P1 C14 C19 C18 -174.2(9) . . . . ?
O1 C2 C3 C4 179.1(6) . . . . ?
O1 C2 C7 C6 -179.5(5) . . . . ?
O1 C2 C7 C7 2.3(8) . . . 4_566 ?
C1 O1 C2 C3 6.0(10) . . . . ?
C1 O1 C2 C7 -175.7(6) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C3 C2 C7 C6 -1.1(9) . . . . ?
C3 C2 C7 C7 -179.2(5) . . . 4_566 ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C4 C5 C6 P1 -179.7(5) . . . . ?
C4 C5 C6 C7 0.1(10) . . . . ?
C5 C6 C7 C2 0.7(9) . . . . ?
C5 C6 C7 C7 178.7(5) . . . 4_566 ?
C6 P1 C8 C9 47.7(6) . . . . ?
C6 P1 C8 C13 -134.5(7) . . . . ?
C6 P1 C14 C15 43.6(8) . . . . ?
C6 P1 C14 C19 -139.0(7) . . . . ?
C7 C2 C3 C4 0.8(10) . . . . ?
C8 P1 C6 C5 50.0(6) . . . . ?
C8 P1 C6 C7 -129.8(5) . . . . ?
C8 P1 C14 C15 -79.5(8) . . . . ?
C8 P1 C14 C19 97.8(7) . . . . ?
C8 C9 C10 C11 1.6(14) . . . . ?
C9 C8 C13 C12 0.7(13) . . . . ?
C9 C10 C11 C12 -1.8(16) . . . . ?
C10 C11 C12 C13 1.5(17) . . . . ?
C11 C12 C13 C8 -0.9(16) . . . . ?
C13 C8 C9 C10 -1.0(12) . . . . ?
C14 P1 C6 C5 -73.5(6) . . . . ?
C14 P1 C6 C7 106.8(5) . . . . ?
C14 P1 C8 C9 174.6(6) . . . . ?
C14 P1 C8 C13 -7.6(8) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C14 C19 C18 3.2(14) . . . . ?
C15 C16 C17 C18 -4(2) . . . . ?
C16 C17 C18 C19 6(2) . . . . ?
C17 C18 C19 C14 -6.0(19) . . . . ?
C19 C14 C15 C16 -0.8(16) . . . . ?

_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 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.677
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.993(16)
2 0.007(16)

####################################################################### 
# 
# 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_mo_240605zj1_0m
_database_code_depnum_ccdc_archive 'CCDC 2450543'
loop_
_audit_author_name
_audit_author_address
'Jing Li'
;Guangxi University
China
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C38 H34 O2 P2'
_chemical_formula_sum            'C38 H34 Br4 Mn O2 P2'
_chemical_formula_weight         959.17
_chemical_absolute_configuration ad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.3302(11)
_cell_length_b                   11.2740(9)
_cell_length_c                   14.7720(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.737(3)
_cell_angle_gamma                90
_cell_volume                     1966.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8389
_cell_measurement_temperature    303.00
_cell_measurement_theta_max      28.215
_cell_measurement_theta_min      2.498
_shelx_estimated_absorpt_T_max   0.466
_shelx_estimated_absorpt_T_min   0.466
_exptl_absorpt_coefficient_mu    4.512
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.6414.
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    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20323
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      303.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                5199
_reflns_number_total             7052
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 1913 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.019
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C23(H23), C22(H22), C26(H26), C25(H25),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38)
2.b Fitted hexagon refined as free rotating group:
 C24(C23,C22,C21,C26,C25)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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 1.43985(7) 0.43783(9) 0.64888(7) 0.0605(3) Uani 1 1 d . . . . .
Br2 Br 1.31738(8) 0.68266(9) 0.82170(7) 0.0631(3) Uani 1 1 d . . . . .
Br3 Br 1.37101(8) 0.32844(10) 0.88478(8) 0.0713(3) Uani 1 1 d . . . . .
Br4 Br 1.11011(7) 0.45672(12) 0.64954(7) 0.0735(3) Uani 1 1 d . . . . .
Mn1 Mn 1.31077(10) 0.47685(13) 0.75205(10) 0.0547(4) Uani 1 1 d . . . . .
P1 P 0.82892(18) 0.6572(2) 0.63395(16) 0.0440(5) Uani 1 1 d . . . . .
H1 H 0.908(6) 0.567(6) 0.659(5) 0.032(19) Uiso 1 1 d . . . . .
P2 P 0.74191(17) 0.3173(2) 0.75070(16) 0.0442(5) Uani 1 1 d . . . . .
H2 H 0.655(8) 0.393(8) 0.759(7) 0.06(3) Uiso 1 1 d . . . . .
O1 O 0.7346(5) 0.5176(7) 0.9333(5) 0.0691(19) Uani 1 1 d . . . . .
O2 O 0.9769(5) 0.6815(7) 0.8820(5) 0.0637(18) Uani 1 1 d . . . . .
C1 C 0.6647(11) 0.5126(14) 0.9975(9) 0.097(4) Uani 1 1 d . . . . .
H1A H 0.587890 0.495133 0.962422 0.146 Uiso 1 1 calc R U . . .
H1B H 0.667450 0.587732 1.028701 0.146 Uiso 1 1 calc R U . . .
H1C H 0.692635 0.451716 1.043763 0.146 Uiso 1 1 calc R U . . .
C2 C 0.7048(7) 0.5929(10) 0.8584(7) 0.053(2) Uani 1 1 d . . . . .
C3 C 0.6098(7) 0.6667(10) 0.8367(8) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.564294 0.670282 0.877070 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5841(7) 0.7331(9) 0.7568(8) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.521140 0.782552 0.743655 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6488(7) 0.7294(8) 0.6943(7) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.628899 0.775043 0.639578 0.063 Uiso 1 1 calc R U . . .
C6 C 0.7456(6) 0.6554(8) 0.7147(6) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.7736(6) 0.5864(8) 0.7958(6) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.8773(6) 0.5088(8) 0.8262(6) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.9808(7) 0.5631(10) 0.8713(6) 0.050(2) Uani 1 1 d . . . . .
C10 C 1.0777(7) 0.4926(11) 0.9009(7) 0.057(3) Uani 1 1 d . . . . .
H10 H 1.147391 0.528103 0.928976 0.069 Uiso 1 1 calc R U . . .
C11 C 1.0718(7) 0.3734(12) 0.8892(7) 0.065(3) Uani 1 1 d . . . . .
H11 H 1.137223 0.328108 0.910704 0.079 Uiso 1 1 calc R U . . .
C12 C 0.9689(7) 0.3172(9) 0.8455(6) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.965158 0.235283 0.837780 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8714(6) 0.3878(8) 0.8135(6) 0.042(2) Uani 1 1 d . . . . .
C14 C 0.7147(7) 0.1842(9) 0.8058(6) 0.047(2) Uani 1 1 d . . . . .
C15 C 0.6447(7) 0.1887(11) 0.8652(7) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.609585 0.259314 0.873222 0.071 Uiso 1 1 calc R U . . .
C16 C 0.6283(9) 0.0885(13) 0.9114(7) 0.072(3) Uani 1 1 d . . . . .
H16 H 0.581173 0.090912 0.950471 0.086 Uiso 1 1 calc R U . . .
C17 C 0.6805(10) -0.0156(13) 0.9007(7) 0.075(3) Uani 1 1 d . . . . .
H17 H 0.668776 -0.082692 0.933267 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7492(9) -0.0229(10) 0.8436(7) 0.069(3) Uani 1 1 d . . . . .
H18 H 0.783348 -0.094393 0.836287 0.083 Uiso 1 1 calc R U . . .
C19 C 0.7677(8) 0.0789(9) 0.7958(7) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.815669 0.075795 0.757466 0.073 Uiso 1 1 calc R U . . .
C20 C 1.0779(9) 0.7419(12) 0.9365(8) 0.085(4) Uani 1 1 d . . . . .
H20A H 1.136739 0.732291 0.906416 0.127 Uiso 1 1 calc R U . . .
H20B H 1.102215 0.708904 0.999025 0.127 Uiso 1 1 calc R U . . .
H20C H 1.061902 0.824816 0.940364 0.127 Uiso 1 1 calc R U . . .
C24 C 1.0101(7) 1.0121(5) 0.6550(6) 0.086(4) Uani 1 1 d G . . . .
H24 H 1.046705 1.085025 0.661370 0.103 Uiso 1 1 calc R U . . .
C23 C 0.8976(7) 1.0027(5) 0.6010(5) 0.072(3) Uani 1 1 d G . . . .
H23 H 0.859041 1.069459 0.571286 0.087 Uiso 1 1 calc R U . . .
C22 C 0.8429(4) 0.8937(6) 0.5916(4) 0.059(3) Uani 1 1 d G . . . .
H22 H 0.767649 0.887471 0.555445 0.071 Uiso 1 1 calc R U . . .
C21 C 0.9006(4) 0.7940(4) 0.6360(4) 0.047(2) Uani 1 1 d G . . . .
C26 C 1.0130(4) 0.8033(5) 0.6900(4) 0.060(3) Uani 1 1 d G . . . .
H26 H 1.051581 0.736611 0.719773 0.072 Uiso 1 1 calc R U . . .
C25 C 1.0677(4) 0.9124(7) 0.6995(5) 0.078(3) Uani 1 1 d G . . . .
H25 H 1.142976 0.918598 0.735615 0.094 Uiso 1 1 calc R U . . .
C27 C 0.7395(7) 0.6248(8) 0.5171(6) 0.050(2) Uani 1 1 d . . . . .
C28 C 0.7718(9) 0.6621(10) 0.4390(7) 0.064(3) Uani 1 1 d . . . . .
H28 H 0.837402 0.706528 0.447048 0.077 Uiso 1 1 calc R U . . .
C29 C 0.7065(12) 0.6329(12) 0.3502(8) 0.084(4) Uani 1 1 d . . . . .
H29 H 0.727895 0.657568 0.297737 0.101 Uiso 1 1 calc R U . . .
C30 C 0.6088(11) 0.5668(12) 0.3380(9) 0.086(4) Uani 1 1 d . . . . .
H30 H 0.564888 0.546614 0.277532 0.104 Uiso 1 1 calc R U . . .
C31 C 0.5767(9) 0.5311(11) 0.4150(9) 0.077(3) Uani 1 1 d . . . . .
H31 H 0.510744 0.486992 0.406331 0.093 Uiso 1 1 calc R U . . .
C32 C 0.6401(8) 0.5592(9) 0.5043(7) 0.062(3) Uani 1 1 d . . . . .
H32 H 0.617479 0.534847 0.556255 0.074 Uiso 1 1 calc R U . . .
C33 C 0.7439(7) 0.2918(7) 0.6335(6) 0.045(2) Uani 1 1 d . . . . .
C34 C 0.8357(7) 0.3241(8) 0.6012(6) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.899353 0.357984 0.643012 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8333(9) 0.3066(9) 0.5094(7) 0.058(2) Uani 1 1 d . . . . .
H35 H 0.894959 0.329553 0.489114 0.070 Uiso 1 1 calc R U . . .
C36 C 0.7410(10) 0.2554(10) 0.4465(8) 0.068(3) Uani 1 1 d . . . . .
H36 H 0.740251 0.243476 0.384043 0.081 Uiso 1 1 calc R U . . .
C37 C 0.6508(9) 0.2223(10) 0.4757(8) 0.067(3) Uani 1 1 d . . . . .
H37 H 0.589042 0.186945 0.432550 0.081 Uiso 1 1 calc R U . . .
C38 C 0.6477(8) 0.2397(9) 0.5685(7) 0.058(2) Uani 1 1 d . . . . .
H38 H 0.584599 0.217863 0.587130 0.069 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 2.5390(15) . ?
Br2 Mn1 2.5299(18) . ?
Br3 Mn1 2.5213(18) . ?
Br4 Mn1 2.5116(15) . ?
P1 H1 1.38(7) . ?
P1 C6 1.785(8) . ?
P1 C21 1.774(5) . ?
P1 C27 1.797(9) . ?
P2 H2 1.40(9) . ?
P2 C13 1.785(9) . ?
P2 C14 1.785(10) . ?
P2 C33 1.763(9) . ?
O1 C1 1.455(11) . ?
O1 C2 1.359(13) . ?
O2 C9 1.346(13) . ?
O2 C20 1.445(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.396(14) . ?
C2 C7 1.426(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.356(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(12) . ?
C6 C7 1.386(13) . ?
C7 C8 1.507(12) . ?
C8 C9 1.399(11) . ?
C8 C13 1.376(12) . ?
C9 C10 1.397(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.398(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.406(12) . ?
C14 C15 1.398(12) . ?
C14 C19 1.384(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.360(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.400(14) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C24 C25 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C27 C28 1.391(13) . ?
C27 C32 1.396(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(15) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(18) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(17) . ?
C31 H31 0.9300 . ?
C31 C32 1.363(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.397(11) . ?
C33 C38 1.421(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.363(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.356(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.396(14) . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Mn1 Br1 116.79(6) . . ?
Br3 Mn1 Br1 104.87(6) . . ?
Br3 Mn1 Br2 108.94(6) . . ?
Br4 Mn1 Br1 107.54(6) . . ?
Br4 Mn1 Br2 103.82(6) . . ?
Br4 Mn1 Br3 115.30(6) . . ?
C6 P1 H1 108(3) . . ?
C6 P1 C27 109.1(4) . . ?
C21 P1 H1 109(3) . . ?
C21 P1 C6 112.2(3) . . ?
C21 P1 C27 111.0(4) . . ?
C27 P1 H1 107(3) . . ?
C13 P2 H2 106(4) . . ?
C14 P2 H2 103(4) . . ?
C14 P2 C13 113.2(4) . . ?
C33 P2 H2 114(4) . . ?
C33 P2 C13 108.7(4) . . ?
C33 P2 C14 111.6(4) . . ?
C2 O1 C1 118.9(9) . . ?
C9 O2 C20 118.6(8) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.8(8) . . ?
O1 C2 C7 115.1(8) . . ?
C3 C2 C7 119.9(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(8) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.9(8) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(9) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 P1 117.7(7) . . ?
C7 C6 P1 122.4(6) . . ?
C7 C6 C5 120.0(8) . . ?
C2 C7 C8 116.6(8) . . ?
C6 C7 C2 119.0(8) . . ?
C6 C7 C8 124.3(7) . . ?
C9 C8 C7 117.8(8) . . ?
C13 C8 C7 121.9(7) . . ?
C13 C8 C9 120.3(8) . . ?
O2 C9 C8 115.6(8) . . ?
O2 C9 C10 125.7(8) . . ?
C10 C9 C8 118.8(10) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(9) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(9) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.2(10) . . ?
C13 C12 H12 120.9 . . ?
C8 C13 P2 121.1(6) . . ?
C8 C13 C12 120.6(8) . . ?
C12 C13 P2 118.3(7) . . ?
C15 C14 P2 119.2(8) . . ?
C19 C14 P2 121.1(7) . . ?
C19 C14 C15 119.6(9) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(10) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(10) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(10) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(11) . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 119.9(9) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 P1 120.7(3) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 P1 119.0(3) . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C28 C27 P1 119.5(7) . . ?
C28 C27 C32 119.8(9) . . ?
C32 C27 P1 120.6(7) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(11) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(12) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(11) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(12) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 H32 120.3 . . ?
C31 C32 C27 119.4(11) . . ?
C31 C32 H32 120.3 . . ?
C34 C33 P2 122.3(7) . . ?
C34 C33 C38 118.5(9) . . ?
C38 C33 P2 119.1(7) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(8) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(9) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(10) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.0(10) . . ?
C38 C37 H37 119.0 . . ?
C33 C38 H38 121.0 . . ?
C37 C38 C33 117.9(9) . . ?
C37 C38 H38 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C6 C7 C2 177.9(6) . . . . ?
P1 C6 C7 C8 1.7(12) . . . . ?
P1 C21 C26 C25 -174.2(5) . . . . ?
P1 C27 C28 C29 177.0(8) . . . . ?
P1 C27 C32 C31 -176.8(8) . . . . ?
P2 C14 C15 C16 -176.6(7) . . . . ?
P2 C14 C19 C18 176.9(7) . . . . ?
P2 C33 C34 C35 -177.9(7) . . . . ?
P2 C33 C38 C37 178.9(8) . . . . ?
O1 C2 C3 C4 -175.9(9) . . . . ?
O1 C2 C7 C6 176.5(8) . . . . ?
O1 C2 C7 C8 -7.0(11) . . . . ?
O2 C9 C10 C11 178.0(10) . . . . ?
C1 O1 C2 C3 -0.8(15) . . . . ?
C1 O1 C2 C7 -176.1(9) . . . . ?
C2 C3 C4 C5 0.8(14) . . . . ?
C2 C7 C8 C9 -96.6(9) . . . . ?
C2 C7 C8 C13 81.2(11) . . . . ?
C3 C2 C7 C6 1.0(12) . . . . ?
C3 C2 C7 C8 177.5(8) . . . . ?
C3 C4 C5 C6 -0.8(14) . . . . ?
C4 C5 C6 P1 -178.0(7) . . . . ?
C4 C5 C6 C7 0.9(13) . . . . ?
C5 C6 C7 C2 -1.0(12) . . . . ?
C5 C6 C7 C8 -177.3(8) . . . . ?
C6 P1 C21 C22 -76.7(5) . . . . ?
C6 P1 C21 C26 97.5(4) . . . . ?
C6 P1 C27 C28 156.7(8) . . . . ?
C6 P1 C27 C32 -25.6(8) . . . . ?
C6 C7 C8 C9 79.7(11) . . . . ?
C6 C7 C8 C13 -102.4(11) . . . . ?
C7 C2 C3 C4 -0.8(13) . . . . ?
C7 C8 C9 O2 -0.8(12) . . . . ?
C7 C8 C9 C10 179.4(8) . . . . ?
C7 C8 C13 P2 5.5(13) . . . . ?
C7 C8 C13 C12 -177.8(7) . . . . ?
C8 C9 C10 C11 -2.2(14) . . . . ?
C9 C8 C13 P2 -176.7(6) . . . . ?
C9 C8 C13 C12 -0.1(14) . . . . ?
C9 C10 C11 C12 1.4(16) . . . . ?
C10 C11 C12 C13 0.2(15) . . . . ?
C11 C12 C13 P2 175.9(7) . . . . ?
C11 C12 C13 C8 -0.8(14) . . . . ?
C13 P2 C14 C15 96.2(7) . . . . ?
C13 P2 C14 C19 -79.3(8) . . . . ?
C13 P2 C33 C34 0.2(9) . . . . ?
C13 P2 C33 C38 -177.9(7) . . . . ?
C13 C8 C9 O2 -178.6(8) . . . . ?
C13 C8 C9 C10 1.6(13) . . . . ?
C14 P2 C13 C8 -137.2(8) . . . . ?
C14 P2 C13 C12 46.1(8) . . . . ?
C14 P2 C33 C34 -125.4(7) . . . . ?
C14 P2 C33 C38 56.5(8) . . . . ?
C14 C15 C16 C17 0.6(15) . . . . ?
C15 C14 C19 C18 1.3(13) . . . . ?
C15 C16 C17 C18 -0.6(16) . . . . ?
C16 C17 C18 C19 0.9(16) . . . . ?
C17 C18 C19 C14 -1.3(14) . . . . ?
C19 C14 C15 C16 -1.0(13) . . . . ?
C20 O2 C9 C8 173.7(8) . . . . ?
C20 O2 C9 C10 -6.6(13) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C22 C21 P1 174.1(5) . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C21 P1 C6 C5 68.6(7) . . . . ?
C21 P1 C6 C7 -110.3(7) . . . . ?
C21 P1 C27 C28 32.6(8) . . . . ?
C21 P1 C27 C32 -149.7(7) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C27 P1 C6 C5 -54.8(7) . . . . ?
C27 P1 C6 C7 126.3(7) . . . . ?
C27 P1 C21 C22 45.6(5) . . . . ?
C27 P1 C21 C26 -140.2(4) . . . . ?
C27 C28 C29 C30 0.0(16) . . . . ?
C28 C27 C32 C31 0.8(14) . . . . ?
C28 C29 C30 C31 0.5(18) . . . . ?
C29 C30 C31 C32 -0.3(18) . . . . ?
C30 C31 C32 C27 -0.3(16) . . . . ?
C32 C27 C28 C29 -0.7(15) . . . . ?
C33 P2 C13 C8 98.2(8) . . . . ?
C33 P2 C13 C12 -78.5(8) . . . . ?
C33 P2 C14 C15 -140.8(7) . . . . ?
C33 P2 C14 C19 43.7(8) . . . . ?
C33 C34 C35 C36 -0.8(14) . . . . ?
C34 C33 C38 C37 0.7(13) . . . . ?
C34 C35 C36 C37 0.3(15) . . . . ?
C35 C36 C37 C38 0.7(16) . . . . ?
C36 C37 C38 C33 -1.2(15) . . . . ?
C38 C33 C34 C35 0.2(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
