# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_try_a
_database_code_depnum_ccdc_archive 'CCDC 2301862'
loop_
_audit_author_name
_audit_author_address
'Manali A. Mohite'
;IIT Bombay
India
;
_audit_update_record             
;
2023-10-18 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Mn N5 O3 P, Br'
_chemical_formula_sum            'C30 H24 Br Mn N5 O3 P'
_chemical_formula_weight         668.36
_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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7605(18)
_cell_length_b                   10.686(2)
_cell_length_c                   16.726(4)
_cell_angle_alpha                98.226(9)
_cell_angle_beta                 97.121(7)
_cell_angle_gamma                101.652(7)
_cell_volume                     1498.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1287 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.5981.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42104
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.970
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4632
_reflns_number_total             5342
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.964
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.107
_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)+(0.1295P)²+3.4588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
2. Rigid body (RIGU) restrains
 N1, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Br1A(0.375) Br1B(0.125) Br1(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C10(H10), C4(H4), C21(H21), C25(H25), C23(H23), C2(H2),
 C3(H3), C19(H19), C24(H24), C11(H11), C16(H16), C26(H26), C18(H18), C27(H27),
 C17(H17), C13(H13), C12(H12)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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
Mn1 Mn 0.48279(7) 0.86558(7) 0.65284(4) 0.0416(3) Uani 1 1 d . . . . .
Br1A Br 0.78607(17) 0.68731(13) 1.03488(7) 0.0456(4) Uani 0.375 1 d . . P . .
P1 P 0.22488(13) 0.82320(14) 0.67459(8) 0.0451(4) Uani 1 1 d . . . . .
O3 O 0.8112(4) 0.9742(3) 0.6308(2) 0.0529(9) Uani 1 1 d . . . . .
Br1B Br 0.9874(10) 0.9626(9) 1.0989(6) 0.110(2) Uani 0.125 1 d . . P . .
Br1 Br 0.91044(16) 0.84773(17) 1.05029(8) 0.0750(5) Uani 0.5 1 d . . P . .
O1 O 0.4354(5) 0.6778(4) 0.4990(3) 0.0686(12) Uani 1 1 d . . . . .
O2 O 0.4075(5) 1.0663(4) 0.5600(3) 0.0662(12) Uani 1 1 d . . . . .
N1 N 0.4979(4) 0.9624(4) 0.7717(3) 0.0448(9) Uani 1 1 d . U . . .
N5 N 0.6616(5) 0.6022(5) 0.7727(3) 0.0520(11) Uani 1 1 d . . . . .
N2 N 0.3224(5) 1.0898(4) 0.7366(3) 0.0530(11) Uani 1 1 d . . . . .
N3 N 0.5576(4) 0.7416(4) 0.7209(3) 0.0455(10) Uani 1 1 d . . . . .
N4 N 0.5831(4) 0.6244(4) 0.7030(3) 0.0472(10) Uani 1 1 d . . . . .
C9 C -0.0762(6) 0.6753(4) 0.6076(3) 0.0417(10) Uani 1 1 d . . . . .
H9 H -0.0865 0.6616 0.6617 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6881(5) 0.9301(4) 0.6418(3) 0.0402(10) Uani 1 1 d . . . . .
C5 C 0.4324(5) 1.0629(5) 0.7960(3) 0.0512(12) Uani 1 1 d . U . . .
C8 C 0.0608(5) 0.7459(6) 0.5927(3) 0.0486(12) Uani 1 1 d . . . . .
C1 C 0.5853(5) 0.9190(6) 0.8310(3) 0.0495(12) Uani 1 1 d . . . . .
C28 C 0.4537(5) 0.7514(6) 0.5583(4) 0.0501(13) Uani 1 1 d . . . . .
C7 C 0.1856(6) 0.9855(6) 0.6999(3) 0.0536(14) Uani 1 1 d . . . . .
H7A H 0.1362 1.0086 0.6492 0.064 Uiso 1 1 calc R U . . .
H7B H 0.1076 0.9812 0.7380 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6173(5) 0.7946(5) 0.8005(3) 0.0493(12) Uani 1 1 d . . . . .
C29 C 0.4343(5) 0.9896(6) 0.5982(3) 0.0504(13) Uani 1 1 d . . . . .
C15 C 0.1485(6) 0.8004(6) 0.8318(3) 0.0597(15) Uani 1 1 d . . . . .
H15 H 0.1359 0.8873 0.8370 0.072 Uiso 1 1 calc R U . . .
C10 C -0.2028(6) 0.6222(5) 0.5441(3) 0.0537(13) Uani 1 1 d . . . . .
H10 H -0.2996 0.5757 0.5558 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4735(6) 1.1354(6) 0.8757(4) 0.0605(14) Uani 1 1 d . . . . .
H4 H 0.4322 1.2096 0.8906 0.073 Uiso 1 1 calc R U . . .
C22 C 0.7097(6) 0.4825(6) 0.7745(4) 0.0542(14) Uani 1 1 d . . . . .
C21 C 0.6852(6) 0.7050(6) 0.8340(3) 0.0560(14) Uani 1 1 d . . . . .
H21 H 0.7375 0.7133 0.8884 0.067 Uiso 1 1 calc R U . . .
C25 C 0.8099(7) 0.2536(7) 0.7770(5) 0.0657(17) Uani 1 1 d . . . . .
H25 H 0.8458 0.1755 0.7775 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1876(5) 0.7408(5) 0.7599(3) 0.0495(13) Uani 1 1 d . . . . .
C23 C 0.6993(7) 0.3977(6) 0.7023(4) 0.0638(16) Uani 1 1 d . . . . .
H23 H 0.6585 0.4179 0.6516 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2844(7) 1.2170(6) 0.7493(4) 0.0678(17) Uani 1 1 d . . . . .
H6A H 0.2375 1.2349 0.6971 0.102 Uiso 1 1 calc R U . . .
H6B H 0.3810 1.2833 0.7714 0.102 Uiso 1 1 calc R U . . .
H6C H 0.2093 1.2183 0.7880 0.102 Uiso 1 1 calc R U . . .
C2 C 0.6295(6) 0.9852(7) 0.9106(4) 0.0622(15) Uani 1 1 d . . . . .
H2 H 0.6956 0.9554 0.9496 0.075 Uiso 1 1 calc R U . . .
C3 C 0.5746(7) 1.0964(7) 0.9315(4) 0.0692(17) Uani 1 1 d . . . . .
H3 H 0.6072 1.1460 0.9850 0.083 Uiso 1 1 calc R U . . .
C19 C 0.2084(8) 0.6137(6) 0.7539(4) 0.0652(16) Uani 1 1 d . . . . .
H19 H 0.2364 0.5719 0.7056 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7486(7) 0.2839(6) 0.7047(4) 0.0674(16) Uani 1 1 d . . . . .
H24 H 0.7400 0.2251 0.6552 0.081 Uiso 1 1 calc R U . . .
C11 C -0.1881(7) 0.6367(8) 0.4659(3) 0.0713(19) Uani 1 1 d . . . . .
H11 H -0.2730 0.5991 0.4225 0.086 Uiso 1 1 calc R U . . .
C16 C 0.1278(9) 0.7312(7) 0.8963(4) 0.078(2) Uani 1 1 d . . . . .
H16 H 0.0995 0.7712 0.9451 0.094 Uiso 1 1 calc R U . . .
C26 C 0.8190(9) 0.3372(8) 0.8485(5) 0.084(2) Uani 1 1 d . . . . .
H26 H 0.8608 0.3160 0.8988 0.101 Uiso 1 1 calc R U . . .
C18 C 0.1876(11) 0.5499(7) 0.8193(5) 0.093(3) Uani 1 1 d . . . . .
H18 H 0.2012 0.4634 0.8156 0.112 Uiso 1 1 calc R U . . .
C27 C 0.7677(8) 0.4533(7) 0.8491(4) 0.0726(18) Uani 1 1 d . . . . .
H27 H 0.7725 0.5103 0.8989 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1475(12) 0.6093(8) 0.8900(4) 0.101(3) Uani 1 1 d . . . . .
H17 H 0.1338 0.5637 0.9343 0.122 Uiso 1 1 calc R U . . .
C13 C 0.0736(8) 0.7614(9) 0.5133(4) 0.087(2) Uani 1 1 d . U . . .
H13 H 0.1689 0.8109 0.5020 0.104 Uiso 1 1 calc R U . . .
C12 C -0.0472(9) 0.7072(10) 0.4505(5) 0.095(2) Uani 1 1 d . U . . .
H12 H -0.0346 0.7180 0.3962 0.114 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
Mn1 P1 2.2979(14) . ?
Mn1 N1 2.082(5) . ?
Mn1 N3 2.020(4) . ?
Mn1 C30 1.834(4) . ?
Mn1 C28 1.810(7) . ?
Mn1 C29 1.803(5) . ?
Br1A Br1 1.801(2) . ?
P1 C8 1.826(5) . ?
P1 C7 1.836(6) . ?
P1 C14 1.811(5) . ?
O3 C30 1.135(6) . ?
Br1B Br1 1.366(10) . ?
O1 C28 1.147(7) . ?
O2 C29 1.152(6) . ?
N1 C5 1.352(7) . ?
N1 C1 1.368(6) . ?
N5 N4 1.354(5) . ?
N5 C22 1.428(7) . ?
N5 C21 1.355(8) . ?
N2 C5 1.398(6) . ?
N2 C7 1.462(7) . ?
N2 C6 1.456(8) . ?
N3 N4 1.316(6) . ?
N3 C20 1.364(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.355(7) . ?
C9 C10 1.401(7) . ?
C5 C4 1.407(9) . ?
C8 C13 1.375(8) . ?
C1 C20 1.448(8) . ?
C1 C2 1.384(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C20 C21 1.374(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(8) . ?
C15 C16 1.403(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.373(9) . ?
C22 C23 1.383(9) . ?
C22 C27 1.390(8) . ?
C21 H21 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.370(9) . ?
C25 C26 1.371(11) . ?
C14 C19 1.398(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.385(10) . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.381(8) . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.384(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.339(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(12) . ?
C27 H27 0.9500 . ?
C17 H17 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.364(10) . ?
C12 H12 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
N1 Mn1 P1 77.11(11) . . ?
N3 Mn1 P1 97.15(11) . . ?
N3 Mn1 N1 77.55(17) . . ?
C30 Mn1 P1 169.63(16) . . ?
C30 Mn1 N1 96.31(19) . . ?
C30 Mn1 N3 89.11(17) . . ?
C28 Mn1 P1 96.88(15) . . ?
C28 Mn1 N1 167.96(18) . . ?
C28 Mn1 N3 93.1(2) . . ?
C28 Mn1 C30 91.0(2) . . ?
C29 Mn1 P1 86.86(15) . . ?
C29 Mn1 N1 98.8(2) . . ?
C29 Mn1 N3 173.7(2) . . ?
C29 Mn1 C30 86.2(2) . . ?
C29 Mn1 C28 91.2(2) . . ?
C8 P1 Mn1 122.42(17) . . ?
C8 P1 C7 101.4(2) . . ?
C7 P1 Mn1 103.39(16) . . ?
C14 P1 Mn1 115.27(17) . . ?
C14 P1 C8 105.4(2) . . ?
C14 P1 C7 107.2(3) . . ?
Br1B Br1 Br1A 151.9(4) . . ?
C5 N1 Mn1 127.2(3) . . ?
C5 N1 C1 117.3(5) . . ?
C1 N1 Mn1 115.4(4) . . ?
N4 N5 C22 120.3(5) . . ?
N4 N5 C21 111.4(4) . . ?
C21 N5 C22 128.3(4) . . ?
C5 N2 C7 117.5(4) . . ?
C5 N2 C6 117.9(5) . . ?
C6 N2 C7 113.0(4) . . ?
N4 N3 Mn1 133.5(3) . . ?
N4 N3 C20 110.9(4) . . ?
C20 N3 Mn1 114.7(3) . . ?
N3 N4 N5 105.5(4) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
O3 C30 Mn1 175.2(4) . . ?
N1 C5 N2 115.5(5) . . ?
N1 C5 C4 121.9(5) . . ?
N2 C5 C4 122.6(5) . . ?
C9 C8 P1 121.9(4) . . ?
C9 C8 C13 118.3(5) . . ?
C13 C8 P1 119.8(4) . . ?
N1 C1 C20 111.6(5) . . ?
N1 C1 C2 122.9(5) . . ?
C2 C1 C20 125.5(5) . . ?
O1 C28 Mn1 179.1(4) . . ?
P1 C7 H7A 108.3 . . ?
P1 C7 H7B 108.3 . . ?
N2 C7 P1 116.1(3) . . ?
N2 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N3 C20 C1 117.0(4) . . ?
N3 C20 C21 107.1(5) . . ?
C21 C20 C1 135.7(5) . . ?
O2 C29 Mn1 176.3(5) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.4(6) . . ?
C3 C4 H4 120.8 . . ?
C23 C22 N5 119.9(5) . . ?
C23 C22 C27 120.8(6) . . ?
C27 C22 N5 119.3(6) . . ?
N5 C21 C20 105.0(5) . . ?
N5 C21 H21 127.5 . . ?
C20 C21 H21 127.5 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(6) . . ?
C26 C25 H25 120.4 . . ?
C15 C14 P1 123.1(4) . . ?
C15 C14 C19 119.4(5) . . ?
C19 C14 P1 117.4(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 120.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 117.9(5) . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C14 C19 H19 120.5 . . ?
C18 C19 C14 118.9(7) . . ?
C18 C19 H19 120.5 . . ?
C25 C24 C23 121.4(7) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(6) . . ?
C12 C11 H11 120.6 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(6) . . ?
C27 C26 H26 119.4 . . ?
C19 C18 H18 119.3 . . ?
C17 C18 C19 121.3(7) . . ?
C17 C18 H18 119.3 . . ?
C22 C27 C26 117.9(7) . . ?
C22 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(7) . . ?
C12 C13 H13 119.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 H12 119.9 . . ?

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
Mn1 P1 C8 C9 153.0(4) . . . . ?
Mn1 P1 C8 C13 -28.4(7) . . . . ?
Mn1 P1 C7 N2 -27.1(4) . . . . ?
Mn1 P1 C14 C15 110.1(4) . . . . ?
Mn1 P1 C14 C19 -66.2(4) . . . . ?
Mn1 N1 C5 N2 11.3(6) . . . . ?
Mn1 N1 C5 C4 -168.4(4) . . . . ?
Mn1 N1 C1 C20 -13.9(5) . . . . ?
Mn1 N1 C1 C2 168.8(4) . . . . ?
Mn1 N3 N4 N5 168.2(3) . . . . ?
Mn1 N3 C20 C1 14.6(5) . . . . ?
Mn1 N3 C20 C21 -170.4(3) . . . . ?
P1 C8 C13 C12 -178.8(7) . . . . ?
P1 C14 C19 C18 177.3(6) . . . . ?
N1 C5 C4 C3 -4.6(8) . . . . ?
N1 C1 C20 N3 -0.2(6) . . . . ?
N1 C1 C20 C21 -173.4(5) . . . . ?
N1 C1 C2 C3 3.8(8) . . . . ?
N5 C22 C23 C24 178.8(5) . . . . ?
N5 C22 C27 C26 -177.8(6) . . . . ?
N2 C5 C4 C3 175.6(5) . . . . ?
N3 C20 C21 N5 -0.4(5) . . . . ?
N4 N5 C22 C23 10.5(7) . . . . ?
N4 N5 C22 C27 -170.0(5) . . . . ?
N4 N5 C21 C20 0.3(5) . . . . ?
N4 N3 C20 C1 -174.6(4) . . . . ?
N4 N3 C20 C21 0.4(5) . . . . ?
C9 C8 C13 C12 -0.2(12) . . . . ?
C9 C10 C11 C12 -1.4(11) . . . . ?
C5 N1 C1 C20 166.7(4) . . . . ?
C5 N1 C1 C2 -10.6(7) . . . . ?
C5 N2 C7 P1 -41.8(6) . . . . ?
C5 C4 C3 C2 -2.6(9) . . . . ?
C8 P1 C7 N2 -154.7(4) . . . . ?
C8 P1 C14 C15 -111.8(4) . . . . ?
C8 P1 C14 C19 71.9(5) . . . . ?
C8 C9 C10 C11 2.5(9) . . . . ?
C8 C13 C12 C11 1.2(15) . . . . ?
C1 N1 C5 N2 -169.3(4) . . . . ?
C1 N1 C5 C4 11.0(7) . . . . ?
C1 C20 C21 N5 173.2(5) . . . . ?
C1 C2 C3 C4 3.0(9) . . . . ?
C7 P1 C8 C9 -92.9(5) . . . . ?
C7 P1 C8 C13 85.6(6) . . . . ?
C7 P1 C14 C15 -4.3(5) . . . . ?
C7 P1 C14 C19 179.3(4) . . . . ?
C7 N2 C5 N1 57.7(6) . . . . ?
C7 N2 C5 C4 -122.5(6) . . . . ?
C20 N3 N4 N5 -0.3(5) . . . . ?
C20 C1 C2 C3 -173.1(5) . . . . ?
C15 C14 C19 C18 0.8(9) . . . . ?
C15 C16 C17 C18 -0.4(13) . . . . ?
C10 C9 C8 P1 177.0(4) . . . . ?
C10 C9 C8 C13 -1.6(9) . . . . ?
C10 C11 C12 C13 -0.4(13) . . . . ?
C22 N5 N4 N3 -179.4(4) . . . . ?
C22 N5 C21 C20 179.6(4) . . . . ?
C22 C23 C24 C25 -0.9(9) . . . . ?
C21 N5 N4 N3 0.0(5) . . . . ?
C21 N5 C22 C23 -168.8(5) . . . . ?
C21 N5 C22 C27 10.6(8) . . . . ?
C25 C26 C27 C22 -1.1(11) . . . . ?
C14 P1 C8 C9 18.7(5) . . . . ?
C14 P1 C8 C13 -162.8(6) . . . . ?
C14 P1 C7 N2 95.1(4) . . . . ?
C14 C15 C16 C17 1.0(10) . . . . ?
C14 C19 C18 C17 -0.2(12) . . . . ?
C23 C22 C27 C26 1.6(9) . . . . ?
C6 N2 C5 N1 -161.5(4) . . . . ?
C6 N2 C5 C4 18.2(7) . . . . ?
C6 N2 C7 P1 175.7(4) . . . . ?
C2 C1 C20 N3 177.0(5) . . . . ?
C2 C1 C20 C21 3.8(9) . . . . ?
C19 C18 C17 C16 0.0(14) . . . . ?
C24 C25 C26 C27 -0.4(10) . . . . ?
C16 C15 C14 P1 -177.4(4) . . . . ?
C16 C15 C14 C19 -1.1(8) . . . . ?
C26 C25 C24 C23 1.5(10) . . . . ?
C27 C22 C23 C24 -0.6(9) . . . . ?

_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_msb_m_brown_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2301863'
loop_
_audit_author_name
_audit_author_address
'Manali A. Mohite'
;IIT Bombay
India
;
_audit_update_record             
;
2023-10-18 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 Br Mn N5 O2 P'
_chemical_formula_sum            'C29 H24 Br Mn N5 O2 P'
_chemical_formula_weight         640.35
_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'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.7073(13)
_cell_length_b                   8.3671(6)
_cell_length_c                   18.4670(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.297(2)
_cell_angle_gamma                90
_cell_volume                     2711.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8349
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0738 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8397.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25461
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.482
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5644
_reflns_number_total             6820
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.072
_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)+(0.0733P)²+14.3389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1700
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
1.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C2(H2), C3(H3), C4(H4), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C13(H13), C12(H12), C11(H11), C10(H10), C9(H9), C27(H27), C26(H26),
 C25(H25), C24(H24), C23(H23)
1.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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 0.38059(3) 0.24955(6) 0.33403(3) 0.02468(14) Uani 1 1 d . . . . .
Mn1 Mn 0.27715(3) 0.43167(7) 0.34853(3) 0.01091(15) Uani 1 1 d . . . . .
P1 P 0.20089(6) 0.21565(12) 0.32265(6) 0.0120(2) Uani 1 1 d . . . . .
O1 O 0.2259(2) 0.5151(4) 0.18453(17) 0.0275(8) Uani 1 1 d . . . . .
O2 O 0.1752(2) 0.6739(4) 0.3692(2) 0.0351(9) Uani 1 1 d . . . . .
N3 N 0.36213(19) 0.5876(4) 0.38686(18) 0.0127(6) Uani 1 1 d . . . . .
N4 N 0.3928(2) 0.6881(4) 0.35178(19) 0.0143(7) Uani 1 1 d . . . . .
N5 N 0.45363(19) 0.7515(4) 0.40799(19) 0.0120(6) Uani 1 1 d . . . . .
N1 N 0.31943(19) 0.3741(4) 0.47076(18) 0.0117(6) Uani 1 1 d . . . . .
N2 N 0.2434(2) 0.1513(4) 0.47300(19) 0.0147(7) Uani 1 1 d . . . . .
C21 C 0.4612(2) 0.6908(5) 0.4788(2) 0.0130(7) Uani 1 1 d . . . . .
H21 H 0.499127 0.715593 0.527062 0.016 Uiso 1 1 calc R U . . .
C20 C 0.4013(2) 0.5855(5) 0.4643(2) 0.0117(7) Uani 1 1 d . . . . .
C1 C 0.3737(2) 0.4810(5) 0.5120(2) 0.0127(7) Uani 1 1 d . . . . .
C2 C 0.3988(2) 0.4958(5) 0.5911(2) 0.0149(8) Uani 1 1 d . . . . .
H2 H 0.437398 0.570542 0.617181 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3658(2) 0.3973(5) 0.6319(2) 0.0161(8) Uani 1 1 d . . . . .
H3 H 0.380042 0.407284 0.686322 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3129(2) 0.2865(5) 0.5927(2) 0.0137(7) Uani 1 1 d . . . . .
H4 H 0.290283 0.218791 0.620071 0.016 Uiso 1 1 calc R U . . .
C5 C 0.2915(2) 0.2723(5) 0.5115(2) 0.0131(7) Uani 1 1 d . . . . .
C7 C 0.2491(2) 0.0802(5) 0.4032(2) 0.0155(8) Uani 1 1 d . . . . .
H7A H 0.224395 -0.026117 0.393934 0.019 Uiso 1 1 calc R U . . .
H7B H 0.303264 0.067057 0.408390 0.019 Uiso 1 1 calc R U . . .
C14 C 0.1044(2) 0.2087(5) 0.3270(2) 0.0155(8) Uani 1 1 d . . . . .
C15 C 0.0821(3) 0.3225(5) 0.3704(3) 0.0201(9) Uani 1 1 d . . . . .
H15 H 0.115434 0.407863 0.394083 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0111(3) 0.3114(7) 0.3791(3) 0.0280(10) Uani 1 1 d . . . . .
H16 H -0.003082 0.388491 0.409338 0.034 Uiso 1 1 calc R U . . .
C17 C -0.0385(3) 0.1903(8) 0.3444(3) 0.0329(12) Uani 1 1 d . . . . .
H17 H -0.087104 0.184170 0.349851 0.039 Uiso 1 1 calc R U . . .
C18 C -0.0168(3) 0.0776(8) 0.3014(3) 0.0385(14) Uani 1 1 d . . . . .
H18 H -0.050838 -0.006521 0.277343 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0543(3) 0.0854(7) 0.2928(3) 0.0300(11) Uani 1 1 d . . . . .
H19 H 0.068576 0.006285 0.263512 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1899(2) 0.1060(5) 0.2335(2) 0.0167(8) Uani 1 1 d . . . . .
C13 C 0.2324(3) -0.0281(6) 0.2316(3) 0.0235(9) Uani 1 1 d . . . . .
H13 H 0.268181 -0.069304 0.277958 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2226(3) -0.1023(6) 0.1614(3) 0.0333(12) Uani 1 1 d . . . . .
H12 H 0.251799 -0.194434 0.160163 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1710(4) -0.0440(7) 0.0938(3) 0.0380(14) Uani 1 1 d . . . . .
H11 H 0.164168 -0.096754 0.046337 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1291(3) 0.0911(7) 0.0950(3) 0.0345(13) Uani 1 1 d . . . . .
H10 H 0.094112 0.132643 0.048227 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1381(3) 0.1661(6) 0.1646(2) 0.0225(9) Uani 1 1 d . . . . .
H9 H 0.108954 0.258649 0.165510 0.027 Uiso 1 1 calc R U . . .
C6 C 0.1991(3) 0.0610(5) 0.5107(3) 0.0198(9) Uani 1 1 d . . . . .
H6A H 0.231181 -0.022359 0.543367 0.030 Uiso 1 1 calc R U . . .
H6B H 0.155156 0.011521 0.471302 0.030 Uiso 1 1 calc R U . . .
H6C H 0.181226 0.133372 0.542497 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5018(2) 0.8645(5) 0.3888(2) 0.0127(7) Uani 1 1 d . . . . .
C27 C 0.5562(2) 0.9470(5) 0.4472(2) 0.0153(8) Uani 1 1 d . . . . .
H27 H 0.561085 0.930767 0.499616 0.018 Uiso 1 1 calc R U . . .
C26 C 0.6035(2) 1.0541(5) 0.4280(3) 0.0164(8) Uani 1 1 d . . . . .
H26 H 0.640701 1.112497 0.467519 0.020 Uiso 1 1 calc R U . . .
C25 C 0.5969(2) 1.0765(5) 0.3514(3) 0.0190(8) Uani 1 1 d . . . . .
H25 H 0.629288 1.149942 0.338524 0.023 Uiso 1 1 calc R U . . .
C24 C 0.5427(2) 0.9909(5) 0.2938(3) 0.0191(8) Uani 1 1 d . . . . .
H24 H 0.538829 1.004924 0.241562 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4944(2) 0.8860(5) 0.3114(2) 0.0162(8) Uani 1 1 d . . . . .
H23 H 0.456637 0.829277 0.271683 0.019 Uiso 1 1 calc R U . . .
C28 C 0.2473(3) 0.4839(5) 0.2496(2) 0.0180(8) Uani 1 1 d . . . . .
C29 C 0.2119(2) 0.5763(5) 0.3609(3) 0.0206(9) 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
Br1 Mn1 2.5491(8) . ?
Mn1 P1 2.2489(12) . ?
Mn1 N3 1.988(3) . ?
Mn1 N1 2.171(3) . ?
Mn1 C28 1.769(4) . ?
Mn1 C29 1.788(5) . ?
P1 C7 1.838(4) . ?
P1 C14 1.836(4) . ?
P1 C8 1.833(4) . ?
O1 C28 1.158(5) . ?
O2 C29 1.111(6) . ?
N3 N4 1.309(5) . ?
N3 C20 1.362(5) . ?
N4 N5 1.354(5) . ?
N5 C21 1.363(5) . ?
N5 C22 1.433(5) . ?
N1 C1 1.369(5) . ?
N1 C5 1.356(5) . ?
N2 C5 1.378(5) . ?
N2 C7 1.457(5) . ?
N2 C6 1.463(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.376(6) . ?
C20 C1 1.456(5) . ?
C1 C2 1.377(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C14 C15 1.397(6) . ?
C14 C19 1.389(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(7) . ?
C19 H19 0.9500 . ?
C8 C13 1.383(6) . ?
C8 C9 1.398(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.376(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(6) . ?
C9 H9 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C22 C27 1.383(6) . ?
C22 C23 1.399(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.390(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.377(6) . ?
C23 H23 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
P1 Mn1 Br1 86.90(4) . . ?
N3 Mn1 Br1 83.53(10) . . ?
N3 Mn1 P1 166.75(10) . . ?
N3 Mn1 N1 79.48(13) . . ?
N1 Mn1 Br1 87.74(9) . . ?
N1 Mn1 P1 91.04(9) . . ?
C28 Mn1 Br1 91.07(15) . . ?
C28 Mn1 P1 91.66(14) . . ?
C28 Mn1 N3 97.64(17) . . ?
C28 Mn1 N1 176.99(17) . . ?
C28 Mn1 C29 88.8(2) . . ?
C29 Mn1 Br1 173.88(14) . . ?
C29 Mn1 P1 99.22(14) . . ?
C29 Mn1 N3 90.42(17) . . ?
C29 Mn1 N1 92.06(17) . . ?
C7 P1 Mn1 103.09(14) . . ?
C14 P1 Mn1 125.23(15) . . ?
C14 P1 C7 99.15(19) . . ?
C8 P1 Mn1 117.27(14) . . ?
C8 P1 C7 106.79(19) . . ?
C8 P1 C14 102.62(19) . . ?
N4 N3 Mn1 132.8(3) . . ?
N4 N3 C20 111.0(3) . . ?
C20 N3 Mn1 116.0(3) . . ?
N3 N4 N5 105.6(3) . . ?
N4 N5 C21 111.7(3) . . ?
N4 N5 C22 120.2(3) . . ?
C21 N5 C22 128.2(3) . . ?
C1 N1 Mn1 111.4(2) . . ?
C5 N1 Mn1 130.2(3) . . ?
C5 N1 C1 117.1(3) . . ?
C5 N2 C7 121.4(3) . . ?
C5 N2 C6 120.7(3) . . ?
C7 N2 C6 115.9(3) . . ?
N5 C21 H21 127.9 . . ?
N5 C21 C20 104.2(3) . . ?
C20 C21 H21 127.9 . . ?
N3 C20 C21 107.5(3) . . ?
N3 C20 C1 117.9(3) . . ?
C21 C20 C1 134.6(3) . . ?
N1 C1 C20 114.0(3) . . ?
N1 C1 C2 124.2(4) . . ?
C2 C1 C20 121.7(4) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.9(4) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 N2 118.9(3) . . ?
N1 C5 C4 120.9(4) . . ?
N2 C5 C4 120.1(4) . . ?
P1 C7 H7A 110.2 . . ?
P1 C7 H7B 110.2 . . ?
N2 C7 P1 107.4(3) . . ?
N2 C7 H7A 110.2 . . ?
N2 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C15 C14 P1 119.9(3) . . ?
C19 C14 P1 121.4(3) . . ?
C19 C14 C15 118.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 120.1(5) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C13 C8 P1 122.9(3) . . ?
C13 C8 C9 119.5(4) . . ?
C9 C8 P1 117.6(3) . . ?
C8 C13 H13 120.2 . . ?
C8 C13 C12 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.9(5) . . ?
C9 C10 H10 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C27 C22 N5 119.5(4) . . ?
C27 C22 C23 121.2(4) . . ?
C23 C22 N5 119.3(4) . . ?
C22 C27 H27 120.5 . . ?
C22 C27 C26 119.0(4) . . ?
C26 C27 H27 120.5 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.2 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.6 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(4) . . ?
C24 C23 H23 120.6 . . ?
O1 C28 Mn1 178.0(4) . . ?
O2 C29 Mn1 175.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C7 N2 68.0(3) . . . . ?
Mn1 P1 C14 C15 -20.7(4) . . . . ?
Mn1 P1 C14 C19 164.2(3) . . . . ?
Mn1 P1 C8 C13 96.2(4) . . . . ?
Mn1 P1 C8 C9 -81.3(3) . . . . ?
Mn1 N3 N4 N5 -174.2(3) . . . . ?
Mn1 N3 C20 C21 175.1(3) . . . . ?
Mn1 N3 C20 C1 -5.2(5) . . . . ?
Mn1 N1 C1 C20 -11.9(4) . . . . ?
Mn1 N1 C1 C2 165.6(3) . . . . ?
Mn1 N1 C5 N2 21.3(5) . . . . ?
Mn1 N1 C5 C4 -160.4(3) . . . . ?
P1 C14 C15 C16 -175.0(4) . . . . ?
P1 C14 C19 C18 175.8(4) . . . . ?
P1 C8 C13 C12 -178.1(4) . . . . ?
P1 C8 C9 C10 178.0(4) . . . . ?
N3 N4 N5 C21 0.0(4) . . . . ?
N3 N4 N5 C22 178.3(3) . . . . ?
N3 C20 C1 N1 11.8(5) . . . . ?
N3 C20 C1 C2 -165.7(4) . . . . ?
N4 N3 C20 C21 -0.6(5) . . . . ?
N4 N3 C20 C1 179.2(3) . . . . ?
N4 N5 C21 C20 -0.3(4) . . . . ?
N4 N5 C22 C27 169.9(4) . . . . ?
N4 N5 C22 C23 -11.8(6) . . . . ?
N5 C21 C20 N3 0.5(4) . . . . ?
N5 C21 C20 C1 -179.2(4) . . . . ?
N5 C22 C27 C26 178.9(4) . . . . ?
N5 C22 C23 C24 -177.9(4) . . . . ?
N1 C1 C2 C3 -1.2(6) . . . . ?
C21 N5 C22 C27 -12.1(6) . . . . ?
C21 N5 C22 C23 166.2(4) . . . . ?
C21 C20 C1 N1 -168.6(4) . . . . ?
C21 C20 C1 C2 13.9(7) . . . . ?
C20 N3 N4 N5 0.4(4) . . . . ?
C20 C1 C2 C3 176.0(4) . . . . ?
C1 N1 C5 N2 -172.7(3) . . . . ?
C1 N1 C5 C4 5.6(6) . . . . ?
C1 C2 C3 C4 2.8(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 N1 -4.1(6) . . . . ?
C3 C4 C5 N2 174.1(4) . . . . ?
C5 N1 C1 C20 179.6(3) . . . . ?
C5 N1 C1 C2 -3.0(6) . . . . ?
C5 N2 C7 P1 -80.0(4) . . . . ?
C7 P1 C14 C15 92.5(4) . . . . ?
C7 P1 C14 C19 -82.6(4) . . . . ?
C7 P1 C8 C13 -18.7(4) . . . . ?
C7 P1 C8 C9 163.8(3) . . . . ?
C7 N2 C5 N1 29.8(6) . . . . ?
C7 N2 C5 C4 -148.5(4) . . . . ?
C14 P1 C7 N2 -61.6(3) . . . . ?
C14 P1 C8 C13 -122.5(4) . . . . ?
C14 P1 C8 C9 60.0(4) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C15 C14 C19 C18 0.6(8) . . . . ?
C15 C16 C17 C18 0.9(8) . . . . ?
C16 C17 C18 C19 -0.1(9) . . . . ?
C17 C18 C19 C14 -0.7(9) . . . . ?
C19 C14 C15 C16 0.2(7) . . . . ?
C8 P1 C7 N2 -167.8(3) . . . . ?
C8 P1 C14 C15 -157.9(3) . . . . ?
C8 P1 C14 C19 27.0(4) . . . . ?
C8 C13 C12 C11 0.0(7) . . . . ?
C13 C8 C9 C10 0.4(7) . . . . ?
C13 C12 C11 C10 1.0(8) . . . . ?
C12 C11 C10 C9 -1.2(8) . . . . ?
C11 C10 C9 C8 0.5(7) . . . . ?
C9 C8 C13 C12 -0.6(7) . . . . ?
C6 N2 C5 N1 -166.6(4) . . . . ?
C6 N2 C5 C4 15.1(6) . . . . ?
C6 N2 C7 P1 115.7(3) . . . . ?
C22 N5 C21 C20 -178.4(4) . . . . ?
C22 C27 C26 C25 -0.7(6) . . . . ?
C27 C22 C23 C24 0.4(6) . . . . ?
C27 C26 C25 C24 -0.1(6) . . . . ?
C26 C25 C24 C23 1.1(7) . . . . ?
C25 C24 C23 C22 -1.3(6) . . . . ?
C23 C22 C27 C26 0.6(6) . . . . ?

_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_msb_mm_mbf4_second_autored
_database_code_depnum_ccdc_archive 'CCDC 2301864'
loop_
_audit_author_name
_audit_author_address
'Manali A. Mohite'
;IIT Bombay
India
;
_audit_update_record             
;
2023-10-18 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Mn N5 O3 P, B F4'
_chemical_formula_sum            'C30 H24 B F4 Mn N5 O3 P'
_chemical_formula_weight         675.26
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9264(3)
_cell_length_b                   13.0268(3)
_cell_length_c                   13.0647(3)
_cell_angle_alpha                90.870(2)
_cell_angle_beta                 102.085(2)
_cell_angle_gamma                94.427(2)
_cell_volume                     1480.33(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6730
_cell_measurement_theta_min      2.1940
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.032
_diffrn_reflns_theta_min         1.569
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   0.50    2.00  13.01 -15.82 -31.50    --   720
  2  ω    -68.38   0.12   0.50    2.00    --  -15.82  94.56   1.16  137
  3  ω    -68.38   0.12   0.50    2.00    --  -15.82  94.56 145.16  137
  4  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25  20.08  264
  5  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25 173.08  264
  6  ω    -68.38   0.12   0.50    2.00    --  -15.82  94.56-142.84  137
  7  ω    -68.38   0.12   0.50    2.00    --  -15.82  94.56  73.16  137
  8  φ    -10.27 349.73   0.50    2.00  75.04 -15.82  31.50    --   720
  9  ω    -76.28   0.22   0.50    2.00    --  -23.73  94.56 -34.84  153
 10  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.24 -84.92  264
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0352995000
_diffrn_orient_matrix_UB_12      0.0463330000
_diffrn_orient_matrix_UB_13      -0.0132036000
_diffrn_orient_matrix_UB_21      0.0561581000
_diffrn_orient_matrix_UB_22      0.0271660000
_diffrn_orient_matrix_UB_23      0.0396434000
_diffrn_orient_matrix_UB_31      0.0474197000
_diffrn_orient_matrix_UB_32      0.0100422000
_diffrn_orient_matrix_UB_33      -0.0366052000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6470
_reflns_number_total             10908
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.443
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         10908
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.038
_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)+(0.0420P)²+0.5111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1357
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C3(H3), C21(H21), C9(H9), C27(H27), C15(H15), C13(H13),
 C19(H19), C23(H23), C11(H11), C12(H12), C26(H26), C10(H10), C25(H25), C16(H16),
  C24(H24), C17(H17), C18(H18)
1.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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
Mn1 Mn 0.60978(3) 0.22378(2) 0.10697(2) 0.03276(9) Uani 1 1 d . . . . .
P1 P 0.39071(6) 0.19531(4) 0.17546(4) 0.03398(12) Uani 1 1 d . . . . .
N1 N 0.57239(18) 0.36873(12) 0.16165(12) 0.0329(3) Uani 1 1 d . . . . .
F3 F 0.9872(2) 0.64042(14) 0.24233(13) 0.0773(5) Uani 1 1 d . . . . .
N3 N 0.75812(18) 0.23760(13) 0.24678(12) 0.0354(4) Uani 1 1 d . . . . .
O1 O 0.6716(2) 0.00876(13) 0.07030(15) 0.0626(5) Uani 1 1 d . . . . .
O2 O 0.4143(2) 0.21439(13) -0.10649(12) 0.0558(4) Uani 1 1 d . . . . .
N2 N 0.32670(19) 0.37134(13) 0.05793(13) 0.0386(4) Uani 1 1 d . . . . .
N5 N 0.9331(2) 0.23084(14) 0.38354(13) 0.0414(4) Uani 1 1 d . . . . .
F4 F 1.0880(2) 0.55147(14) 0.38242(13) 0.0848(5) Uani 1 1 d . . . . .
O3 O 0.8654(2) 0.29913(16) 0.00693(15) 0.0686(5) Uani 1 1 d . . . . .
N4 N 0.8482(2) 0.17340(14) 0.30109(13) 0.0397(4) Uani 1 1 d . . . . .
F1 F 1.0739(3) 0.48549(15) 0.22007(15) 0.1031(7) Uani 1 1 d . . . . .
F2 F 1.2386(2) 0.6261(2) 0.27834(18) 0.1146(8) Uani 1 1 d . . . . .
C1 C 0.6832(2) 0.40993(15) 0.24429(15) 0.0356(4) Uani 1 1 d . . . . .
C20 C 0.7844(2) 0.33393(16) 0.29236(16) 0.0380(4) Uani 1 1 d . . . . .
C5 C 0.4515(2) 0.42441(15) 0.12430(15) 0.0347(4) Uani 1 1 d . . . . .
C8 C 0.2822(2) 0.07052(16) 0.17214(16) 0.0372(4) Uani 1 1 d . . . . .
C4 C 0.4561(3) 0.52853(17) 0.15281(17) 0.0434(5) Uani 1 1 d . . . . .
H4 H 0.3782 0.5684 0.1213 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4150(2) 0.24246(17) 0.31061(16) 0.0407(5) Uani 1 1 d . . . . .
C2 C 0.6898(3) 0.51091(16) 0.27810(17) 0.0432(5) Uani 1 1 d . . . . .
H2 H 0.7676 0.5377 0.3330 0.052 Uiso 1 1 calc R U . . .
C30 C 0.7693(3) 0.27122(16) 0.04675(17) 0.0413(5) Uani 1 1 d . . . . .
C7 C 0.2554(2) 0.27757(16) 0.09576(17) 0.0399(5) Uani 1 1 d . . . . .
H7A H 0.1971 0.2370 0.0357 0.048 Uiso 1 1 calc R U . . .
H7B H 0.1834 0.2978 0.1370 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5778(3) 0.57155(17) 0.22852(18) 0.0471(5) Uani 1 1 d . . . . .
H3 H 0.5844 0.6414 0.2461 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8969(3) 0.32916(17) 0.38075(17) 0.0443(5) Uani 1 1 d . . . . .
H21 H 0.9393 0.3825 0.4286 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4854(2) 0.22140(16) -0.02263(17) 0.0389(4) Uani 1 1 d . . . . .
C22 C 1.0395(2) 0.18188(18) 0.46262(17) 0.0437(5) Uani 1 1 d . . . . .
C28 C 0.6465(2) 0.09197(17) 0.08426(16) 0.0404(5) Uani 1 1 d . . . . .
C9 C 0.1229(3) 0.05676(19) 0.1475(2) 0.0522(6) Uani 1 1 d . . . . .
H9 H 0.0655 0.1125 0.1274 0.063 Uiso 1 1 calc R U . . .
C27 C 1.0610(3) 0.2174(2) 0.56517(19) 0.0553(6) Uani 1 1 d . . . . .
H27 H 1.0087 0.2720 0.5824 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3509(3) 0.32981(19) 0.3380(2) 0.0554(6) Uani 1 1 d . . . . .
H15 H 0.2832 0.3625 0.2873 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3629(3) -0.01477(18) 0.2011(2) 0.0526(6) Uani 1 1 d . . . . .
H13 H 0.4698 -0.0076 0.2158 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5150(3) 0.1932(2) 0.38777(18) 0.0562(6) Uani 1 1 d . . . . .
H19 H 0.5579 0.1341 0.3709 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2121(3) 0.43173(19) -0.00614(19) 0.0494(6) Uani 1 1 d . . . . .
H6A H 0.1514 0.4613 0.0375 0.074 Uiso 1 1 calc R U . . .
H6B H 0.1465 0.3877 -0.0594 0.074 Uiso 1 1 calc R U . . .
H6C H 0.2634 0.4857 -0.0384 0.074 Uiso 1 1 calc R U . . .
C23 C 1.1147(3) 0.1015(2) 0.4347(2) 0.0561(6) Uani 1 1 d . . . . .
H23 H 1.0991 0.0790 0.3651 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1308(3) -0.1224(2) 0.1844(2) 0.0612(7) Uani 1 1 d . . . . .
H11 H 0.0800 -0.1865 0.1896 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2880(3) -0.11026(19) 0.2085(2) 0.0594(7) Uani 1 1 d . . . . .
H12 H 0.3442 -0.1662 0.2299 0.071 Uiso 1 1 calc R U . . .
C26 C 1.1615(3) 0.1704(2) 0.6416(2) 0.0674(8) Uani 1 1 d . . . . .
H26 H 1.1782 0.1939 0.7110 0.081 Uiso 1 1 calc R U . . .
C10 C 0.0490(3) -0.0405(2) 0.1527(2) 0.0659(7) Uani 1 1 d . . . . .
H10 H -0.0577 -0.0497 0.1343 0.079 Uiso 1 1 calc R U . . .
C25 C 1.2367(3) 0.0893(3) 0.6155(2) 0.0758(9) Uani 1 1 d . . . . .
H25 H 1.3031 0.0573 0.6675 0.091 Uiso 1 1 calc R U . . .
C16 C 0.3869(4) 0.3689(3) 0.4404(3) 0.0796(9) Uani 1 1 d . . . . .
H16 H 0.3432 0.4273 0.4583 0.095 Uiso 1 1 calc R U . . .
C24 C 1.2145(3) 0.0545(3) 0.5123(3) 0.0739(8) Uani 1 1 d . . . . .
H24 H 1.2665 -0.0003 0.4951 0.089 Uiso 1 1 calc R U . . .
C17 C 0.4869(4) 0.3211(3) 0.5148(2) 0.0867(11) Uani 1 1 d . . . . .
H17 H 0.5128 0.3483 0.5830 0.104 Uiso 1 1 calc R U . . .
C18 C 0.5495(4) 0.2334(3) 0.4900(2) 0.0781(9) Uani 1 1 d . . . . .
H18 H 0.6153 0.2007 0.5417 0.094 Uiso 1 1 calc R U . . .
B1 B 1.0991(4) 0.5746(3) 0.2812(3) 0.0602(8) 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
Mn1 P1 2.3223(6) . ?
Mn1 N1 2.0842(16) . ?
Mn1 N3 2.0157(16) . ?
Mn1 C30 1.838(2) . ?
Mn1 C29 1.818(2) . ?
Mn1 C28 1.804(2) . ?
P1 C8 1.822(2) . ?
P1 C14 1.824(2) . ?
P1 C7 1.843(2) . ?
N1 C1 1.373(2) . ?
N1 C5 1.357(2) . ?
F3 B1 1.387(4) . ?
N3 N4 1.316(2) . ?
N3 C20 1.363(3) . ?
O1 C28 1.143(3) . ?
O2 C29 1.144(2) . ?
N2 C5 1.389(3) . ?
N2 C7 1.473(3) . ?
N2 C6 1.467(3) . ?
N5 N4 1.357(2) . ?
N5 C21 1.344(3) . ?
N5 C22 1.442(3) . ?
F4 B1 1.383(4) . ?
O3 C30 1.133(3) . ?
F1 B1 1.375(4) . ?
F2 B1 1.376(4) . ?
C1 C20 1.453(3) . ?
C1 C2 1.374(3) . ?
C20 C21 1.368(3) . ?
C5 C4 1.396(3) . ?
C8 C9 1.387(3) . ?
C8 C13 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.383(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.398(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.380(3) . ?
C22 C23 1.371(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.380(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.381(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.390(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(4) . ?
C11 C10 1.359(4) . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.371(4) . ?
C10 H10 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.385(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(5) . ?
C24 H24 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.374(5) . ?
C18 H18 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
N1 Mn1 P1 75.64(5) . . ?
N3 Mn1 P1 95.51(5) . . ?
N3 Mn1 N1 77.77(7) . . ?
C30 Mn1 P1 168.76(7) . . ?
C30 Mn1 N1 94.70(8) . . ?
C30 Mn1 N3 87.90(8) . . ?
C29 Mn1 P1 88.15(7) . . ?
C29 Mn1 N1 99.72(8) . . ?
C29 Mn1 N3 174.86(8) . . ?
C29 Mn1 C30 87.84(9) . . ?
C28 Mn1 P1 99.35(7) . . ?
C28 Mn1 N1 169.56(8) . . ?
C28 Mn1 N3 93.79(8) . . ?
C28 Mn1 C30 91.09(10) . . ?
C28 Mn1 C29 89.16(9) . . ?
C8 P1 Mn1 124.07(7) . . ?
C8 P1 C14 104.06(9) . . ?
C8 P1 C7 104.59(9) . . ?
C14 P1 Mn1 113.82(7) . . ?
C14 P1 C7 106.02(11) . . ?
C7 P1 Mn1 102.67(7) . . ?
C1 N1 Mn1 115.12(13) . . ?
C5 N1 Mn1 126.73(13) . . ?
C5 N1 C1 118.15(17) . . ?
N4 N3 Mn1 132.77(14) . . ?
N4 N3 C20 110.98(16) . . ?
C20 N3 Mn1 115.93(13) . . ?
C5 N2 C7 118.43(16) . . ?
C5 N2 C6 117.95(17) . . ?
C6 N2 C7 111.98(16) . . ?
N4 N5 C22 119.35(18) . . ?
C21 N5 N4 111.75(17) . . ?
C21 N5 C22 128.81(19) . . ?
N3 N4 N5 105.01(16) . . ?
N1 C1 C20 112.25(17) . . ?
N1 C1 C2 122.30(19) . . ?
C2 C1 C20 125.39(19) . . ?
N3 C20 C1 116.16(17) . . ?
N3 C20 C21 107.01(18) . . ?
C21 C20 C1 136.5(2) . . ?
N1 C5 N2 115.91(17) . . ?
N1 C5 C4 120.55(19) . . ?
N2 C5 C4 123.54(19) . . ?
C9 C8 P1 123.75(17) . . ?
C13 C8 P1 118.17(16) . . ?
C13 C8 C9 118.0(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.4 . . ?
C15 C14 P1 122.94(19) . . ?
C15 C14 C19 119.2(2) . . ?
C19 C14 P1 117.54(18) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(2) . . ?
C3 C2 H2 120.9 . . ?
O3 C30 Mn1 178.0(2) . . ?
P1 C7 H7A 108.5 . . ?
P1 C7 H7B 108.5 . . ?
N2 C7 P1 115.23(14) . . ?
N2 C7 H7A 108.5 . . ?
N2 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
N5 C21 C20 105.25(19) . . ?
N5 C21 H21 127.4 . . ?
C20 C21 H21 127.4 . . ?
O2 C29 Mn1 174.63(19) . . ?
C27 C22 N5 118.4(2) . . ?
C23 C22 N5 119.7(2) . . ?
C23 C22 C27 122.0(2) . . ?
O1 C28 Mn1 179.2(2) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C22 C27 H27 120.6 . . ?
C26 C27 C22 118.8(3) . . ?
C26 C27 H27 120.6 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.7(3) . . ?
C24 C23 H23 120.7 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
F4 B1 F3 108.3(2) . . ?
F1 B1 F3 109.3(3) . . ?
F1 B1 F4 109.5(3) . . ?
F1 B1 F2 111.4(3) . . ?
F2 B1 F3 106.7(3) . . ?
F2 B1 F4 111.5(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
Mn1 P1 C8 C9 -137.00(17) . . . . ?
Mn1 P1 C8 C13 46.4(2) . . . . ?
Mn1 P1 C14 C15 106.57(18) . . . . ?
Mn1 P1 C14 C19 -67.14(18) . . . . ?
Mn1 P1 C7 N2 -30.68(17) . . . . ?
Mn1 N1 C1 C20 -13.7(2) . . . . ?
Mn1 N1 C1 C2 168.86(16) . . . . ?
Mn1 N1 C5 N2 13.8(2) . . . . ?
Mn1 N1 C5 C4 -166.42(14) . . . . ?
Mn1 N3 N4 N5 173.38(14) . . . . ?
Mn1 N3 C20 C1 10.4(2) . . . . ?
Mn1 N3 C20 C21 -174.77(14) . . . . ?
P1 C8 C9 C10 -176.3(2) . . . . ?
P1 C8 C13 C12 174.8(2) . . . . ?
P1 C14 C15 C16 -172.8(2) . . . . ?
P1 C14 C19 C18 173.2(2) . . . . ?
N1 C1 C20 N3 2.4(3) . . . . ?
N1 C1 C20 C21 -170.3(2) . . . . ?
N1 C1 C2 C3 1.9(3) . . . . ?
N1 C5 C4 C3 -7.1(3) . . . . ?
N3 C20 C21 N5 0.3(2) . . . . ?
N2 C5 C4 C3 172.69(19) . . . . ?
N5 C22 C27 C26 179.4(2) . . . . ?
N5 C22 C23 C24 -178.9(2) . . . . ?
N4 N3 C20 C1 -175.19(16) . . . . ?
N4 N3 C20 C21 -0.4(2) . . . . ?
N4 N5 C21 C20 -0.2(2) . . . . ?
N4 N5 C22 C27 -145.3(2) . . . . ?
N4 N5 C22 C23 34.0(3) . . . . ?
C1 N1 C5 N2 -165.95(17) . . . . ?
C1 N1 C5 C4 13.9(3) . . . . ?
C1 C20 C21 N5 173.5(2) . . . . ?
C1 C2 C3 C4 5.2(3) . . . . ?
C20 N3 N4 N5 0.3(2) . . . . ?
C20 C1 C2 C3 -175.2(2) . . . . ?
C5 N1 C1 C20 166.04(16) . . . . ?
C5 N1 C1 C2 -11.4(3) . . . . ?
C5 N2 C7 P1 -38.4(2) . . . . ?
C5 C4 C3 C2 -2.7(3) . . . . ?
C8 P1 C14 C15 -115.53(19) . . . . ?
C8 P1 C14 C19 70.76(19) . . . . ?
C8 P1 C7 N2 -161.36(16) . . . . ?
C8 C9 C10 C11 1.7(4) . . . . ?
C8 C13 C12 C11 1.7(4) . . . . ?
C14 P1 C8 C9 90.8(2) . . . . ?
C14 P1 C8 C13 -85.81(19) . . . . ?
C14 P1 C7 N2 89.01(17) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C14 C19 C18 C17 -0.5(4) . . . . ?
C2 C1 C20 N3 179.77(19) . . . . ?
C2 C1 C20 C21 7.0(4) . . . . ?
C7 P1 C8 C9 -20.3(2) . . . . ?
C7 P1 C8 C13 163.15(18) . . . . ?
C7 P1 C14 C15 -5.5(2) . . . . ?
C7 P1 C14 C19 -179.24(17) . . . . ?
C7 N2 C5 N1 55.7(2) . . . . ?
C7 N2 C5 C4 -124.1(2) . . . . ?
C21 N5 N4 N3 -0.1(2) . . . . ?
C21 N5 C22 C27 30.8(3) . . . . ?
C21 N5 C22 C23 -149.8(2) . . . . ?
C22 N5 N4 N3 176.74(17) . . . . ?
C22 N5 C21 C20 -176.6(2) . . . . ?
C22 C27 C26 C25 -0.7(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C9 C8 C13 C12 -2.0(4) . . . . ?
C27 C22 C23 C24 0.4(4) . . . . ?
C27 C26 C25 C24 0.9(5) . . . . ?
C15 C14 C19 C18 -0.8(4) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
C13 C8 C9 C10 0.3(4) . . . . ?
C19 C14 C15 C16 0.9(4) . . . . ?
C6 N2 C5 N1 -163.99(18) . . . . ?
C6 N2 C5 C4 16.2(3) . . . . ?
C6 N2 C7 P1 179.08(16) . . . . ?
C23 C22 C27 C26 0.1(4) . . . . ?
C12 C11 C10 C9 -2.0(4) . . . . ?
C26 C25 C24 C23 -0.5(5) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C16 C17 C18 C19 1.6(5) . . . . ?

_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 1.705
_oxdiff_exptl_absorpt_empirical_full_min 0.466
