# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_tx12157_auto
_database_code_depnum_ccdc_archive 'CCDC 2408177'
loop_
_audit_author_name
_audit_author_address
'Zheng Wang'
;Hebei Agricultural University
China
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_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         'C46 H40 Mn N2 O2 P2'
_chemical_formula_sum            'C46 H40 Mn N2 O2 P2'
_chemical_formula_weight         769.68
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O P Br Mn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   17.5937(3)
_cell_length_b                   17.5937(3)
_cell_length_c                   29.4019(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7881.7(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    14196
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      74.0640
_cell_measurement_theta_min      3.2520
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.674
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.973
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2406
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34069
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.877
_diffrn_reflns_theta_min         2.900
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_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 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 111.00   0.50    1.00    --   47.20  56.00 145.00  154
  2  ω     90.00 178.00   0.50    9.00    --  103.25  32.00 130.00  176
  3  ω    128.00 155.00   0.50    9.00    --  103.25  23.00  81.00   54
  4  ω   -114.00 -86.00   0.50    1.00    --  -47.20-125.00 150.00   56
  5  ω    -18.00  18.00   0.50    1.00    --  -47.20  19.00-150.00   72
  6  ω   -119.00 -82.00   0.50    1.00    --  -47.20-125.00-180.00   74
  7  ω     42.00  74.00   0.50    9.00    --  103.25 -61.00 120.00   64
  8  ω     31.00  56.00   0.50    9.00    --  103.25 -61.00 -60.00   50
  9  ω     46.00  75.00   0.50    9.00    --  103.25 -61.00  90.00   58
 10  ω    -65.00 -35.00   0.50    9.00    -- -104.50  61.00 120.00   60
 11  ω   -173.00 -92.00   0.50    9.00    -- -104.50 -30.00 -60.00  162
 12  ω    -67.00 -38.00   0.50    9.00    -- -104.50  61.00  60.00   58
 13  ω    -62.00 -33.00   0.50    9.00    -- -104.50  61.00  30.00   58
 14  ω   -147.00 -85.00   0.50    9.00    -- -104.50 -94.00  90.00  124
 15  ω    -68.00 -41.00   0.50    9.00    -- -104.50  61.00 -30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0079135000
_diffrn_orient_matrix_UB_12      0.0308853000
_diffrn_orient_matrix_UB_13      -0.0497080000
_diffrn_orient_matrix_UB_21      0.0861653000
_diffrn_orient_matrix_UB_22      -0.0019646000
_diffrn_orient_matrix_UB_23      -0.0050353000
_diffrn_orient_matrix_UB_31      -0.0522619000
_diffrn_orient_matrix_UB_32      -0.0962609000
_diffrn_orient_matrix_UB_33      -0.0157878000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.893
_reflns_number_gt                8698
_reflns_number_total             10455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.102(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         10455
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.081
_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)+(0.1019P)²+7.3199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.898(9)
 0.102(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C22(H22), C27(H27)
4.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C26(H26A,H26B), C24(H24A,H24B), C25(H25A,H25B)
4.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C19(H19), C28(H28), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C33(H33), C31(H31), C30(H30), C14(H14), C17(H17), C36(H36), C16(H16),
  C15(H15), C40(H40), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C39(H39),
 C37(H37), C38(H38), C4(H4), C5(H5), C6(H6), C2(H2), C3(H3)
4.d Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C46), C8(C9,C10,C11,C12,C7), C4(C5,C6,C1,C2,C3)
;
_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 0.93901(6) 0.46727(7) 0.42169(3) 0.0406(2) Uani 1 1 d . . . . .
P1 P 0.94497(10) 0.36609(11) 0.37493(5) 0.0430(4) Uani 1 1 d . . . . .
P2 P 0.91896(12) 0.56172(13) 0.46575(6) 0.0470(4) Uani 1 1 d . . . . .
O2 O 0.8223(4) 0.3257(4) 0.48421(19) 0.0707(16) Uani 1 1 d . . . . .
N1 N 1.0485(3) 0.5094(4) 0.46331(19) 0.0446(12) Uani 1 1 d . . . . .
N2 N 1.0383(4) 0.5533(4) 0.3784(2) 0.0480(12) Uani 1 1 d . . . . .
O1 O 0.7891(3) 0.4421(5) 0.36468(18) 0.0673(16) Uani 1 1 d . . . . .
C32 C 0.8586(5) 0.3641(6) 0.2436(2) 0.0577(19) Uani 1 1 d . . . . .
H32 H 0.821734 0.322616 0.222528 0.069 Uiso 1 1 calc R U . . .
C34 C 0.9300(4) 0.3976(4) 0.3181(2) 0.0433(14) Uani 1 1 d . . . . .
C22 C 1.1328(4) 0.5500(5) 0.4350(3) 0.0491(16) Uani 1 1 d . . . . .
H22 H 1.135214 0.503606 0.417763 0.059 Uiso 1 1 calc R U . . .
C29 C 0.9690(4) 0.4864(5) 0.3062(2) 0.0456(14) Uani 1 1 d . . . . .
C13 C 0.9266(5) 0.5326(5) 0.5247(2) 0.0511(17) Uani 1 1 d . . . . .
C19 C 1.0523(5) 0.5122(4) 0.5054(2) 0.0463(14) Uani 1 1 d . . . . .
H19 H 1.104178 0.520988 0.518537 0.056 Uiso 1 1 calc R U . . .
C28 C 1.0374(5) 0.5553(5) 0.3362(2) 0.0532(16) Uani 1 1 d . . . . .
H28 H 1.083165 0.603913 0.322035 0.064 Uiso 1 1 calc R U . . .
C41 C 0.8568(3) 0.2513(3) 0.37838(17) 0.0561(19) Uani 1 1 d G U . . .
C42 C 0.7706(3) 0.2307(3) 0.38600(18) 0.068(2) Uani 1 1 d G U . . .
H42 H 0.757459 0.275277 0.390312 0.082 Uiso 1 1 calc R U . . .
C43 C 0.7039(3) 0.1435(4) 0.38716(19) 0.084(3) Uani 1 1 d G U . . .
H43 H 0.646230 0.129669 0.392258 0.101 Uiso 1 1 calc R U . . .
C44 C 0.7235(4) 0.0768(3) 0.3807(2) 0.098(4) Uani 1 1 d G U . . .
H44 H 0.678887 0.018465 0.381490 0.117 Uiso 1 1 calc R U . . .
C45 C 0.8097(5) 0.0974(3) 0.3731(2) 0.102(4) Uani 1 1 d G U . . .
H45 H 0.822775 0.052868 0.368777 0.122 Uiso 1 1 calc R U . . .
C46 C 0.8763(3) 0.1847(4) 0.3719(2) 0.077(3) Uani 1 1 d G U . . .
H46 H 0.934006 0.198476 0.366831 0.092 Uiso 1 1 calc R U . . .
C20 C 0.8663(4) 0.3813(5) 0.4595(2) 0.0490(16) Uani 1 1 d . . . . .
C33 C 0.8745(4) 0.3358(5) 0.2853(2) 0.0470(14) Uani 1 1 d . . . . .
H33 H 0.848330 0.276101 0.291491 0.056 Uiso 1 1 calc R U . . .
C18 C 0.9817(4) 0.5027(4) 0.5369(2) 0.0459(14) Uani 1 1 d . . . . .
C31 C 0.8957(5) 0.4507(6) 0.2334(2) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.883244 0.467987 0.205811 0.073 Uiso 1 1 calc R U . . .
C35 C 1.0451(5) 0.3595(5) 0.3709(3) 0.0518(16) Uani 1 1 d . . . . .
C27 C 1.1224(4) 0.6106(5) 0.4023(2) 0.0508(16) Uani 1 1 d . . . . .
H27 H 1.116576 0.654892 0.419775 0.061 Uiso 1 1 calc R U . . .
C30 C 0.9519(5) 0.5131(6) 0.2639(2) 0.0522(16) Uani 1 1 d . . . . .
H30 H 0.978361 0.572394 0.256687 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8712(5) 0.5362(5) 0.5583(2) 0.0498(15) Uani 1 1 d . . . . .
H14 H 0.835230 0.559151 0.551039 0.060 Uiso 1 1 calc R U . . .
C23 C 1.2176(5) 0.6006(6) 0.4636(3) 0.067(2) Uani 1 1 d . . . . .
H23A H 1.213955 0.643614 0.482635 0.081 Uiso 1 1 calc R U . . .
H23B H 1.224712 0.560108 0.483127 0.081 Uiso 1 1 calc R U . . .
C17 C 0.9816(5) 0.4743(5) 0.5808(2) 0.0540(18) Uani 1 1 d . . . . .
H17 H 1.020938 0.455553 0.588412 0.065 Uiso 1 1 calc R U . . .
C36 C 1.0939(5) 0.3800(6) 0.3315(3) 0.064(2) Uani 1 1 d . . . . .
H36 H 1.075262 0.396450 0.305601 0.077 Uiso 1 1 calc R U . . .
C16 C 0.9242(5) 0.4729(6) 0.6139(3) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.922427 0.450769 0.642802 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8698(5) 0.5056(5) 0.6021(3) 0.0549(17) Uani 1 1 d . . . . .
H15 H 0.832024 0.507154 0.623646 0.066 Uiso 1 1 calc R U . . .
C26 C 1.2021(5) 0.6574(6) 0.3703(3) 0.075(3) Uani 1 1 d . . . . .
H26A H 1.195472 0.698128 0.350759 0.090 Uiso 1 1 calc R U . . .
H26B H 1.206667 0.614814 0.351342 0.090 Uiso 1 1 calc R U . . .
C21 C 0.8503(5) 0.4504(5) 0.3867(2) 0.0556(19) Uani 1 1 d . . . . .
C40 C 1.0729(7) 0.3381(6) 0.4107(3) 0.068(2) Uani 1 1 d . . . . .
H40 H 1.041268 0.326266 0.437612 0.081 Uiso 1 1 calc R U . . .
C8 C 0.8055(4) 0.6314(3) 0.4656(2) 0.090(3) Uani 1 1 d G U . . .
H8 H 0.855992 0.685935 0.468293 0.108 Uiso 1 1 calc R U . . .
C9 C 0.7238(5) 0.6256(5) 0.4628(3) 0.108(4) Uani 1 1 d G U . . .
H9 H 0.719791 0.676265 0.463614 0.129 Uiso 1 1 calc R U . . .
C10 C 0.6483(4) 0.5440(6) 0.4589(2) 0.101(4) Uani 1 1 d G U . . .
H10 H 0.593708 0.540120 0.457016 0.121 Uiso 1 1 calc R U . . .
C11 C 0.6544(3) 0.4682(5) 0.4577(2) 0.087(3) Uani 1 1 d G U . . .
H11 H 0.603824 0.413644 0.455098 0.105 Uiso 1 1 calc R U . . .
C12 C 0.7360(3) 0.4740(3) 0.46055(18) 0.065(2) Uani 1 1 d G U . . .
H12 H 0.740025 0.423312 0.459777 0.078 Uiso 1 1 calc R U . . .
C7 C 0.8115(3) 0.5556(4) 0.46450(19) 0.0570(18) Uani 1 1 d G U . . .
C24 C 1.2945(5) 0.6455(8) 0.4322(4) 0.088(3) Uani 1 1 d . . . . .
H24A H 1.299635 0.601613 0.414582 0.106 Uiso 1 1 calc R U . . .
H24B H 1.347646 0.677795 0.449963 0.106 Uiso 1 1 calc R U . . .
C25 C 1.2858(6) 0.7077(8) 0.4002(4) 0.096(4) Uani 1 1 d . . . . .
H25A H 1.337164 0.736136 0.380735 0.115 Uiso 1 1 calc R U . . .
H25B H 1.282430 0.752823 0.417532 0.115 Uiso 1 1 calc R U . . .
C39 C 1.1516(8) 0.3353(9) 0.4080(5) 0.101(4) Uani 1 1 d . . . . .
H39 H 1.171579 0.319434 0.433623 0.121 Uiso 1 1 calc R U . . .
C37 C 1.1705(7) 0.3763(9) 0.3303(4) 0.094(3) Uani 1 1 d . . . . .
H37 H 1.202748 0.387997 0.303559 0.112 Uiso 1 1 calc R U . . .
C38 C 1.1979(7) 0.3548(9) 0.3697(5) 0.099(4) Uani 1 1 d . . . . .
H38 H 1.250306 0.353894 0.369442 0.119 Uiso 1 1 calc R U . . .
C4 C 1.1230(6) 0.8548(4) 0.4504(3) 0.153(6) Uani 1 1 d G U . . .
H4 H 1.164949 0.913645 0.446867 0.183 Uiso 1 1 calc R U . . .
C5 C 1.1157(6) 0.8129(4) 0.4917(3) 0.122(5) Uani 1 1 d G U . . .
H5 H 1.152788 0.843823 0.515654 0.147 Uiso 1 1 calc R U . . .
C6 C 1.0529(5) 0.7249(4) 0.49700(18) 0.079(3) Uani 1 1 d G U . . .
H6 H 1.048035 0.696913 0.524572 0.095 Uiso 1 1 calc R U . . .
C1 C 0.9974(4) 0.6787(3) 0.4611(2) 0.073(2) Uani 1 1 d G U . . .
C2 C 1.0047(5) 0.7205(5) 0.41991(18) 0.077(2) Uani 1 1 d G U . . .
H2 H 0.967604 0.689646 0.395915 0.093 Uiso 1 1 calc R U . . .
C3 C 1.0675(6) 0.8086(5) 0.4146(2) 0.107(4) Uani 1 1 d G U . . .
H3 H 1.072356 0.836556 0.386997 0.129 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 2.293(2) . ?
Mn1 P2 2.269(2) . ?
Mn1 N1 2.081(6) . ?
Mn1 N2 2.078(6) . ?
Mn1 C20 1.795(7) . ?
Mn1 C21 1.767(9) . ?
P1 C34 1.820(7) . ?
P1 C41 1.834(4) . ?
P1 C35 1.826(8) . ?
P2 C13 1.831(8) . ?
P2 C7 1.839(4) . ?
P2 C1 1.822(5) . ?
O2 C20 1.152(9) . ?
N1 C22 1.530(9) . ?
N1 C19 1.238(9) . ?
N2 C28 1.242(9) . ?
N2 C27 1.486(9) . ?
O1 C21 1.200(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.403(10) . ?
C32 C31 1.358(12) . ?
C34 C29 1.402(10) . ?
C34 C33 1.414(9) . ?
C22 H22 0.9800 . ?
C22 C27 1.514(11) . ?
C22 C23 1.548(10) . ?
C29 C28 1.496(10) . ?
C29 C30 1.413(10) . ?
C13 C18 1.362(10) . ?
C13 C14 1.411(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.492(10) . ?
C28 H28 0.9300 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C33 H33 0.9300 . ?
C18 C17 1.382(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.378(12) . ?
C35 C36 1.380(12) . ?
C35 C40 1.389(11) . ?
C27 H27 0.9800 . ?
C27 C26 1.540(11) . ?
C30 H30 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.391(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.495(13) . ?
C17 H17 0.9300 . ?
C17 C16 1.394(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.384(12) . ?
C15 H15 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.555(13) . ?
C40 H40 0.9300 . ?
C40 C39 1.414(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C8 C7 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C7 1.3900 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.509(17) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C38 1.331(18) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(17) . ?
C38 H38 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C1 1.3900 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 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
P2 Mn1 P1 174.28(8) . . ?
N1 Mn1 P1 103.62(16) . . ?
N1 Mn1 P2 81.88(16) . . ?
N2 Mn1 P1 81.37(17) . . ?
N2 Mn1 P2 101.43(17) . . ?
N2 Mn1 N1 79.0(2) . . ?
C20 Mn1 P1 90.4(3) . . ?
C20 Mn1 P2 87.6(3) . . ?
C20 Mn1 N1 94.5(3) . . ?
C20 Mn1 N2 167.9(3) . . ?
C21 Mn1 P1 84.2(3) . . ?
C21 Mn1 P2 90.5(3) . . ?
C21 Mn1 N1 170.2(3) . . ?
C21 Mn1 N2 96.7(3) . . ?
C21 Mn1 C20 91.2(3) . . ?
C34 P1 Mn1 104.2(2) . . ?
C34 P1 C41 102.4(3) . . ?
C34 P1 C35 104.5(3) . . ?
C41 P1 Mn1 118.67(19) . . ?
C35 P1 Mn1 120.5(3) . . ?
C35 P1 C41 104.2(3) . . ?
C13 P2 Mn1 106.0(2) . . ?
C13 P2 C7 102.7(3) . . ?
C7 P2 Mn1 118.50(19) . . ?
C1 P2 Mn1 118.5(2) . . ?
C1 P2 C13 105.4(3) . . ?
C1 P2 C7 103.9(3) . . ?
C22 N1 Mn1 110.8(4) . . ?
C19 N1 Mn1 128.6(5) . . ?
C19 N1 C22 120.3(6) . . ?
C28 N2 Mn1 127.9(5) . . ?
C28 N2 C27 118.4(6) . . ?
C27 N2 Mn1 113.2(4) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.5(7) . . ?
C29 C34 P1 120.3(5) . . ?
C29 C34 C33 116.8(6) . . ?
C33 C34 P1 122.7(5) . . ?
N1 C22 H22 109.2 . . ?
N1 C22 C23 113.9(6) . . ?
C27 C22 N1 104.1(5) . . ?
C27 C22 H22 109.2 . . ?
C27 C22 C23 111.2(6) . . ?
C23 C22 H22 109.2 . . ?
C34 C29 C28 120.2(6) . . ?
C34 C29 C30 121.6(6) . . ?
C30 C29 C28 118.0(7) . . ?
C18 C13 P2 121.6(5) . . ?
C18 C13 C14 118.2(7) . . ?
C14 C13 P2 120.0(6) . . ?
N1 C19 H19 116.9 . . ?
N1 C19 C18 126.3(6) . . ?
C18 C19 H19 116.9 . . ?
N2 C28 C29 125.7(7) . . ?
N2 C28 H28 117.2 . . ?
C29 C28 H28 117.2 . . ?
C42 C41 P1 120.6(3) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 P1 119.4(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
O2 C20 Mn1 177.4(7) . . ?
C32 C33 C34 120.4(7) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C13 C18 C19 120.4(6) . . ?
C13 C18 C17 120.9(7) . . ?
C17 C18 C19 118.1(6) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(7) . . ?
C30 C31 H31 120.0 . . ?
C36 C35 P1 122.1(6) . . ?
C36 C35 C40 121.3(8) . . ?
C40 C35 P1 116.4(6) . . ?
N2 C27 C22 104.6(6) . . ?
N2 C27 H27 108.9 . . ?
N2 C27 C26 114.0(6) . . ?
C22 C27 H27 108.9 . . ?
C22 C27 C26 111.4(7) . . ?
C26 C27 H27 108.9 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(7) . . ?
C31 C30 H30 120.2 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(7) . . ?
C15 C14 H14 119.7 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 C22 109.0(7) . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.8(8) . . ?
C16 C17 H17 119.1 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(9) . . ?
C37 C36 H36 119.9 . . ?
C17 C16 H16 121.2 . . ?
C15 C16 C17 117.6(7) . . ?
C15 C16 H16 121.2 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(7) . . ?
C16 C15 H15 119.6 . . ?
C27 C26 H26A 110.1 . . ?
C27 C26 H26B 110.1 . . ?
C27 C26 C25 108.1(8) . . ?
H26A C26 H26B 108.4 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
O1 C21 Mn1 176.0(7) . . ?
C35 C40 H40 121.7 . . ?
C35 C40 C39 116.6(9) . . ?
C39 C40 H40 121.7 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C7 C12 H12 120.0 . . ?
C8 C7 P2 120.8(3) . . ?
C12 C7 P2 119.1(3) . . ?
C12 C7 C8 120.0 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C25 112.1(8) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 C26 110.4(9) . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C40 C39 H39 119.3 . . ?
C38 C39 C40 121.4(11) . . ?
C38 C39 H39 119.3 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 C36 118.4(10) . . ?
C38 C37 H37 120.8 . . ?
C39 C38 C37 122.0(9) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C1 C6 H6 120.0 . . ?
C6 C1 P2 121.2(4) . . ?
C2 C1 P2 118.7(4) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?

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
Mn1 P1 C34 C29 38.8(6) . . . . ?
Mn1 P1 C34 C33 -136.3(5) . . . . ?
Mn1 P1 C41 C42 36.7(4) . . . . ?
Mn1 P1 C41 C46 -145.2(3) . . . . ?
Mn1 P1 C35 C36 -113.8(7) . . . . ?
Mn1 P1 C35 C40 62.1(7) . . . . ?
Mn1 P2 C13 C18 34.2(7) . . . . ?
Mn1 P2 C13 C14 -142.2(5) . . . . ?
Mn1 P2 C7 C8 -141.0(3) . . . . ?
Mn1 P2 C7 C12 36.5(4) . . . . ?
Mn1 P2 C1 C6 -113.0(4) . . . . ?
Mn1 P2 C1 C2 63.3(5) . . . . ?
Mn1 N1 C22 C27 46.3(6) . . . . ?
Mn1 N1 C22 C23 167.6(6) . . . . ?
Mn1 N1 C19 C18 -13.2(10) . . . . ?
Mn1 N2 C28 C29 -10.6(12) . . . . ?
Mn1 N2 C27 C22 43.2(6) . . . . ?
Mn1 N2 C27 C26 165.2(6) . . . . ?
P1 C34 C29 C28 12.4(9) . . . . ?
P1 C34 C29 C30 -173.8(5) . . . . ?
P1 C34 C33 C32 173.7(6) . . . . ?
P1 C41 C42 C43 178.0(4) . . . . ?
P1 C41 C46 C45 -178.1(4) . . . . ?
P1 C35 C36 C37 178.3(8) . . . . ?
P1 C35 C40 C39 -178.3(8) . . . . ?
P2 C13 C18 C19 14.3(9) . . . . ?
P2 C13 C18 C17 -174.7(6) . . . . ?
P2 C13 C14 C15 173.3(5) . . . . ?
P2 C1 C2 C3 -176.3(6) . . . . ?
N1 C22 C27 N2 -56.0(6) . . . . ?
N1 C22 C27 C26 -179.6(6) . . . . ?
N1 C22 C23 C24 -173.7(7) . . . . ?
N1 C19 C18 C13 -33.0(11) . . . . ?
N1 C19 C18 C17 155.7(7) . . . . ?
N2 C27 C26 C25 -174.9(8) . . . . ?
C32 C31 C30 C29 -1.4(11) . . . . ?
C34 P1 C41 C42 -77.2(4) . . . . ?
C34 P1 C41 C46 100.9(4) . . . . ?
C34 P1 C35 C36 2.7(8) . . . . ?
C34 P1 C35 C40 178.6(6) . . . . ?
C34 C29 C28 N2 -35.8(11) . . . . ?
C34 C29 C30 C31 -0.1(10) . . . . ?
C22 N1 C19 C18 159.1(6) . . . . ?
C22 C27 C26 C25 -56.8(10) . . . . ?
C22 C23 C24 C25 58.2(11) . . . . ?
C29 C34 C33 C32 -1.6(10) . . . . ?
C13 P2 C7 C8 102.7(4) . . . . ?
C13 P2 C7 C12 -79.8(4) . . . . ?
C13 P2 C1 C6 5.4(5) . . . . ?
C13 P2 C1 C2 -178.3(4) . . . . ?
C13 C18 C17 C16 1.5(11) . . . . ?
C13 C14 C15 C16 1.4(11) . . . . ?
C19 N1 C22 C27 -127.3(7) . . . . ?
C19 N1 C22 C23 -6.0(10) . . . . ?
C19 C18 C17 C16 172.8(7) . . . . ?
C28 N2 C27 C22 -129.7(7) . . . . ?
C28 N2 C27 C26 -7.7(10) . . . . ?
C28 C29 C30 C31 173.7(7) . . . . ?
C41 P1 C34 C29 163.0(5) . . . . ?
C41 P1 C34 C33 -12.1(6) . . . . ?
C41 P1 C35 C36 109.8(7) . . . . ?
C41 P1 C35 C40 -74.3(7) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C33 C32 C31 C30 1.3(12) . . . . ?
C33 C34 C29 C28 -172.2(6) . . . . ?
C33 C34 C29 C30 1.5(9) . . . . ?
C18 C13 C14 C15 -3.3(10) . . . . ?
C18 C17 C16 C15 -3.4(11) . . . . ?
C31 C32 C33 C34 0.2(12) . . . . ?
C35 P1 C34 C29 -88.5(6) . . . . ?
C35 P1 C34 C33 96.4(6) . . . . ?
C35 P1 C41 C42 174.1(4) . . . . ?
C35 P1 C41 C46 -7.8(4) . . . . ?
C35 C36 C37 C38 -2.3(17) . . . . ?
C35 C40 C39 C38 2.0(17) . . . . ?
C27 N2 C28 C29 161.1(7) . . . . ?
C27 C22 C23 C24 -56.5(10) . . . . ?
C27 C26 C25 C24 57.3(12) . . . . ?
C30 C29 C28 N2 150.3(8) . . . . ?
C14 C13 C18 C19 -169.2(6) . . . . ?
C14 C13 C18 C17 1.8(10) . . . . ?
C23 C22 C27 N2 -179.0(6) . . . . ?
C23 C22 C27 C26 57.4(8) . . . . ?
C23 C24 C25 C26 -60.1(12) . . . . ?
C17 C16 C15 C14 1.9(11) . . . . ?
C36 C35 C40 C39 -2.3(13) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C40 C35 C36 C37 2.6(14) . . . . ?
C40 C39 C38 C37 -2(2) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C7 P2 177.4(4) . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C11 C12 C7 P2 -177.5(4) . . . . ?
C11 C12 C7 C8 0.0 . . . . ?
C7 P2 C13 C18 159.2(6) . . . . ?
C7 P2 C13 C14 -17.3(7) . . . . ?
C7 P2 C1 C6 113.1(5) . . . . ?
C7 P2 C1 C2 -70.7(5) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C6 C1 P2 176.2(6) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 P2 C13 C18 -92.3(7) . . . . ?
C1 P2 C13 C14 91.3(6) . . . . ?
C1 P2 C7 C8 -7.0(4) . . . . ?
C1 P2 C7 C12 170.5(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 1082 electrons were 
found in a volume of 2788Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.45[CH2Cl2] per Formula Unit 
which account for 1096 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 2788 1082 '26.1 CH2Cl2'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.303
_oxdiff_exptl_absorpt_empirical_full_min 0.294
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.898(9)
2 0.102(9)

_chemical_properties_physical    Oxygen-sensitive,Light-sensitive
