# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_23AF001_MnG9MeBeim
_database_code_depnum_ccdc_archive 'CCDC 2280008'
loop_
_audit_author_name
_audit_author_address
'Giorgio Pelosi'
;University of Parma
Italy
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;

_audit_creation_date             2023-07-02T08:01:04-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C23 H15 Br2 F Mn N4 O3, C F3 O3 S, C4 H8 O'
_chemical_formula_sum            'C28 H23 Br2 F4 Mn1 N4 O7 S1'
_chemical_formula_weight         850.322

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

_cell_length_a                   9.6506(3)
_cell_length_b                   13.0241(4)
_cell_length_c                   13.9603(4)
_cell_angle_alpha                86.216(2)
_cell_angle_beta                 86.692(2)
_cell_angle_gamma                77.039(2)
_cell_volume                     1704.58(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    34343
_cell_measurement_theta_min      2.228
_cell_measurement_theta_max      29.06

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.029
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             842.00
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0635
1 -1 1 0.0392
-1 1 0 0.0332
1 -1 0 0.0272
1 -1 -1 0.0872
-1 0 -1 0.0905
-1 0 0 0.0493
1 0 0 0.0295
-1 0 1 0.1154
1 0 -1 0.1076
-1 -1 1 0.1136
-1 -1 0 0.0526
1 1 0 0.0235
1 1 1 0.0376
0 -1 0 0.0217
0 1 0 0.0076
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9989 0.9995 -0.9995 -0.0866 0.0191 -0.0734
0.9989 -0.9995 0.9995 0.0866 -0.0191 0.0734
-0.9990 0.9995 -0.0003 -0.0998 0.0087 -0.0253
0.9990 -0.9995 0.0003 0.0998 -0.0087 0.0253
0.9990 -0.9996 -0.9989 0.1131 0.0017 -0.0227
-0.9991 0.0002 -0.9992 -0.0506 -0.0236 -0.0695
-0.9992 0.0002 0.0000 -0.0639 -0.0340 -0.0214
0.9992 -0.0002 -0.0000 0.0639 0.0340 0.0214
-0.9993 0.0003 0.9992 -0.0771 -0.0443 0.0267
0.9993 -0.0003 -0.9992 0.0771 0.0443 -0.0267
-0.9995 -0.9990 0.9996 -0.0412 -0.0870 0.0306
-0.9994 -0.9991 0.0004 -0.0279 -0.0766 -0.0174
0.9994 0.9991 -0.0004 0.0279 0.0766 0.0174
0.9993 0.9991 0.9989 0.0147 0.0662 0.0655
-0.0002 -0.9993 0.0003 0.0360 -0.0427 0.0039
0.0002 0.9993 -0.0003 -0.0360 0.0427 -0.0039

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_T_max  1
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 5.874
_oxdiff_exptl_absorpt_empirical_full_min 0.450

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0639201
_diffrn_orient_matrix_ub_12      -0.0360006
_diffrn_orient_matrix_ub_13      -0.0132479
_diffrn_orient_matrix_ub_21      0.0339889
_diffrn_orient_matrix_ub_22      0.0426711
_diffrn_orient_matrix_ub_23      -0.0103803
_diffrn_orient_matrix_ub_31      0.021406
_diffrn_orient_matrix_ub_32      -0.0039396
_diffrn_orient_matrix_ub_33      0.0481099
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_number            102681
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.2417
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9993
_reflns_Friedel_coverage         0
_reflns_number_total             6959
_reflns_number_gt                5753
_reflns_threshold_expression     I>=2u(I)
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  94.00   0.50    5.50    --   13.07  25.00 119.00  236
  2  ω    -68.00  32.00   0.50    5.50    --   13.07 -25.00 -44.00  200
  3  ω    -29.00  68.00   0.50    5.50    --  -13.54  25.00 119.00  194
  4  ω    -95.00  24.00   0.50    5.50    --  -13.54 -25.00 -44.00  238
  5  ω     -8.00  90.00   0.50    5.50    --   13.07  57.00-120.00  196
  6  ω    -16.00  83.00   0.50    5.50    --   13.07  77.00 -30.00  198
  7  ω     -7.00  94.00   0.50    5.50    --   13.07  38.00-180.00  202
  8  ω    -19.00  29.00   0.50    5.50    --  -13.54 -99.00 -60.00   96
  9  ω    -78.00 -20.00   0.50    5.50    --  -13.54 136.00  63.32  116
 10  ω    -80.00 -21.00   0.50    5.50    --  -13.54 139.00 -44.52  118
 11  ω    -80.00 -21.00   0.50    5.50    --  -13.54 139.00-173.32  118
 12  ω    -83.00 -24.00   0.50    5.50    --  -13.54 144.00-104.62  118
 13  ω    -84.00 -25.00   0.50    5.50    --  -13.54 146.00  16.61  118
 14  ω    -87.00 -42.00   0.50    5.50    --  -13.54-178.00  30.00   90
 15  ω    -78.00 -20.00   0.50    5.50    --  -13.54 136.00 107.61  116
 16  ω    -19.00  29.00   0.50    5.50    --  -13.54 -99.00-120.00   96
 17  ω    -74.00 -17.00   0.50    5.50    --  -13.54 130.00  47.80  114
 18  ω    -75.00 -18.00   0.50    5.50    --  -13.54 132.00 158.48  114
 19  ω    -74.00 -17.00   0.50    5.50    --  -13.54 131.00-139.04  114
 20  ω    -74.00 -17.00   0.50    5.50    --  -13.54 130.00 140.22  114
 21  ω    -62.00  88.00   0.50    5.50    --   13.07   0.00-180.00  300
 22  ω    -62.00 -31.00   0.50    5.50    --   13.07   0.00-150.00   62
 23  ω    -18.00  54.00   0.50    5.50    --   13.07 -99.00 -30.00  144
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+2.9335P] where P=(Fo²+2Fc²)/3'
#_refine_ls_hydrogen_treatment           constr
_refine_ls_number_reflns         6959
_refine_ls_number_parameters     500
_refine_ls_number_restraints     48
_refine_ls_number_constraints    40
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.139
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.0344
_refine_ls_restrained_S_all      1.0306
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.765
_refine_diff_density_min         -0.8249
_refine_diff_density_rms         0.1247

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
F3 0.004
O8 0.004
S1 0.004
O5a 0.004
F4a 0.004
F6a 0.004
O3a 0.004
C29 0.004

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
3. Rigid bond restraints
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O5a) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(S1)
\\sim Ueq, Uanis(F4a) \\sim Ueq, Uanis(F6a) \\sim Ueq, Uanis(O3a) \\sim Ueq,
Uanis(O8) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.004
: with sigma of 0.01 and sigma for terminal atoms of 0.005
5. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Uiso: F4(0.225549) C1a(0.054809) F5(0.050411) F2(0.053294) S6(0.153757)
 O4(0.034088) O6(0.12345) O9(0.073258)
7.a Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C25(H25a,H25b), C27(H27a,H27b), C26(H26a,H26b)
7.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C22(H22), C23(H23), C19(H19), C20(H20), C1(H1), C4(H4), C24(H24),
 C5(H5), C7(H7), C14(H14), C13(H13)
7.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br -0.28346 2.5599 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
F 0.01794 0.01033 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0 0 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Mn 0.34779 0.73263 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
S 0.12424 0.12443 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'

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_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br 0.64493(13) 0.93400(8) 0.12512(9) 0.0460(5) Uani 1 . .
Br2 Br 0.73897(12) 0.30927(10) 0.70328(8) 0.0496(5) Uani 1 . .
Mn1 Mn 0.76467(15) 0.71842(12) 0.30861(10) 0.0281(5) Uani 1 . .
F1 F 0.4864(3) 0.52584(18) 0.09975(15) 0.0379(6) Uani 1 . .
N4 N 0.6729(3) 0.5908(2) 0.3356(2) 0.0232(6) Uani 1 . .
N3 N 0.6428(3) 0.7269(2) 0.1846(2) 0.0250(6) Uani 1 . .
O2 O 0.9224(3) 0.8867(3) 0.2719(2) 0.0493(8) Uani 1 . .
O3 O 0.5292(4) 0.8675(3) 0.4058(2) 0.0551(9) Uani 1 . .
O1 O 0.9196(4) 0.6800(3) 0.4875(2) 0.0575(9) Uani 1 . .
N1 N 0.9240(3) 0.6126(2) 0.2358(2) 0.0321(7) Uani 1 . .
N2 N 1.0834(4) 0.4629(3) 0.2110(3) 0.0426(9) Uani 1 . .
C17 C 0.6182(4) 0.5617(3) 0.2621(2) 0.0253(7) Uani 1 . .
H17 H 0.5921(4) 0.4971(3) 0.2632(2) 0.0303(9) Uiso 1 R .
C22 C 0.6663(4) 0.5053(3) 0.5939(3) 0.0317(8) Uani 1 . .
H22 H 0.6435(4) 0.5350(3) 0.6532(3) 0.0380(10) Uiso 1 R .
C18 C 0.6857(4) 0.5230(3) 0.4212(2) 0.0251(7) Uani 1 . .
C21 C 0.7150(4) 0.3976(3) 0.5888(3) 0.0322(8) Uani 1 . .
C16 C 0.5995(4) 0.6344(3) 0.1782(2) 0.0243(7) Uani 1 . .
F3 F 0.6570(5) 0.0631(3) 0.3377(3) 0.0896(11) Uani 1 . U
C15 C 0.5282(4) 0.6171(3) 0.1000(3) 0.0279(8) Uani 1 . .
C23 C 0.6518(4) 0.5684(3) 0.5098(3) 0.0284(8) Uani 1 . .
H23 H 0.6195(4) 0.6411(3) 0.5122(3) 0.0341(9) Uiso 1 R .
C12 C 0.6070(4) 0.8002(3) 0.1141(3) 0.0296(8) Uani 1 . .
C3 C 1.0900(4) 0.5261(3) 0.1286(3) 0.0351(9) Uani 1 . .
C19 C 0.7316(4) 0.4147(3) 0.4175(3) 0.0304(8) Uani 1 . .
H19 H 0.7526(4) 0.3846(3) 0.3583(3) 0.0365(10) Uiso 1 R .
C8 C 0.9899(4) 0.6207(3) 0.1446(3) 0.0318(8) Uani 1 . .
C11 C 0.6189(4) 0.8099(3) 0.3686(3) 0.0335(9) Uani 1 . .
C7 C 0.9737(5) 0.7028(3) 0.0749(3) 0.0386(9) Uani 1 . .
C20 C 0.7467(4) 0.3508(3) 0.5012(3) 0.0342(9) Uani 1 . .
H20 H 0.7773(4) 0.2780(3) 0.4989(3) 0.0410(10) Uiso 1 R .
C14 C 0.4980(4) 0.6913(3) 0.0243(3) 0.0336(9) Uani 1 . .
C13 C 0.5378(4) 0.7853(3) 0.0326(3) 0.0349(9) Uani 1 . .
C1 C 0.9870(4) 0.5170(3) 0.2712(3) 0.0393(9) Uani 1 . .
H1 H 0.9654(4) 0.4906(3) 0.3325(3) 0.0472(11) Uiso 1 R .
C9 C 0.8595(4) 0.6943(3) 0.4180(3) 0.0362(9) Uani 1 . .
C10 C 0.8595(4) 0.8239(3) 0.2801(3) 0.0369(9) Uani 1 . .
C4 C 1.1712(5) 0.5093(4) 0.0436(4) 0.0480(11) Uani 1 . .
H4 H 1.2350(5) 0.4456(4) 0.0332(4) 0.0575(14) Uiso 1 R .
C24 C 1.0567(5) 0.6866(4) -0.0095(3) 0.0447(10) Uani 1 . .
H24 H 1.0479(5) 0.7407(4) -0.0572(3) 0.0536(13) Uiso 1 R .
C5 C 1.1524(5) 0.5919(4) -0.0247(3) 0.0491(12) Uani 1 . .
H5 H 1.2054(5) 0.5838(4) -0.0825(3) 0.0589(14) Uiso 1 R .
C2 C 1.1661(6) 0.3548(4) 0.2282(5) 0.0654(16) Uani 1 . .
O7 O 0.2878(6) 0.8932(4) 0.1591(4) 0.0916(15) Uani 1 . .
C28 C 0.1778(7) 0.9156(5) 0.0940(5) 0.0713(16) Uani 1 . .
H28a H 0.2173(7) 0.9031(5) 0.0293(5) 0.0856(19) Uiso 1 R .
H28b H 0.1125(7) 0.8695(5) 0.1094(5) 0.0856(19) Uiso 1 R .
C25 C 0.2550(8) 0.9708(6) 0.2256(6) 0.088(2) Uani 1 . .
H25a H 0.1927(8) 0.9516(6) 0.2773(6) 0.106(3) Uiso 1 R .
H25b H 0.3408(8) 0.9813(6) 0.2526(6) 0.106(3) Uiso 1 R .
C27 C 0.1004(8) 1.0271(6) 0.0994(5) 0.087(2) Uani 1 . .
H27a H 0.1025(8) 1.0652(6) 0.0374(5) 0.105(3) Uiso 1 R .
H27b H 0.0022(8) 1.0322(6) 0.1218(5) 0.105(3) Uiso 1 R .
C26 C 0.1825(11) 1.0680(6) 0.1709(7) 0.116(3) Uani 1 . .
O8 O 0.6741(5) 0.1594(3) 0.1430(2) 0.0667(10) Uani 1 . U
S1 S 0.66614(16) 0.22597(9) 0.22204(8) 0.0525(4) Uani 1 . U
O5a O 0.5684(5) 0.3269(3) 0.2130(3) 0.0730(11) Uani 1 . U
F4a F 0.4554(6) 0.1516(4) 0.2965(4) 0.1226(16) Uani 1 . U
F6a F 0.5715(5) 0.2128(3) 0.3979(3) 0.0900(11) Uani 1 . U
O3a O 0.8004(5) 0.2323(4) 0.2562(3) 0.0816(12) Uani 1 . U
C29 C 0.5850(7) 0.1611(4) 0.3182(4) 0.0609(13) Uani 1 . U
H2a H 1.134(3) 0.3085(7) 0.188(2) 0.098(2) Uiso 1 GR .
H2b H 1.2652(8) 0.3527(8) 0.214(3) 0.098(2) Uiso 1 GR .
H2c H 1.153(4) 0.3325(13) 0.2944(9) 0.098(2) Uiso 1 GR .
H7 H 0.9095(5) 0.7666(3) 0.0844(3) 0.0463(11) Uiso 1 R .
H14 H 0.4532(4) 0.6784(3) -0.0294(3) 0.0404(10) Uiso 1 R .
H13 H 0.5189(4) 0.8386(3) -0.0157(3) 0.0419(11) Uiso 1 R .
H26a H 0.1192(11) 1.1158(6) 0.2128(7) 0.139(4) Uiso 1 R .
H26b H 0.2511(11) 1.1042(6) 0.1387(7) 0.139(4) Uiso 1 R .


loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Br1 -0.0000011(4) -0.00000025(12) 0.00000067(12) 0.00000004(8) 0.00000024(5)
-0.00000007(9) -0.00000058(9) -0.00000000(5) -0.00000023(5) -0.00000068(13)
Br2 0.0000009(3) -0.00000009(12) -0.00000011(10) 0.00000013(10) -0.00000003(5)
0.00000014(6) 0.00000116(16) 0.00000037(6) -0.00000027(5) 0.00000002(8)
Mn1 0.0000005(3) 0.00000030(14) 0.00000019(11) 0.00000024(11) -0.00000007(6)
0.00000002(8) 0.00000043(16) -0.00000003(7) 0.00000006(6) 0.00000026(11)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Br1 0.00000025(4) -0.000000033(14) -0.000000003(13) 0.000000009(7)
-0.000000009(4) 0.000000058(7) -0.000000003(6) 0.000000000(3) -0.000000006(3)
-0.000000024(7) -0.000000012(8) -0.000000004(4) 0.000000021(3) -0.000000006(4)
0.000000126(11)
Br2 0.00000003(3) 0.000000007(12) 0.000000007(9) 0.000000008(7) 0.000000001(4)
-0.000000006(4) -0.000000006(8) -0.000000002(3) -0.000000001(3) -0.000000007(4)
0.000000068(14) 0.000000005(5) -0.000000001(3) 0.000000001(4) -0.000000001(6)
Mn1 0.00000002(4) -0.000000027(14) 0.000000022(11) 0.000000023(9)
-0.000000022(5) -0.000000000(5) -0.000000024(9) 0.000000013(4) -0.000000003(3)
-0.000000013(5) 0.000000069(14) -0.000000031(6) 0.000000018(4) -0.000000015(4)
0.000000012(8)

#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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 C12 1.877(4) . ?
Br2 C21 1.901(4) . ?
Mn1 N4 2.056(3) . ?
Mn1 N3 2.131(3) . ?
Mn1 N1 2.086(3) . ?
Mn1 C11 1.829(4) . ?
Mn1 C9 1.799(4) . ?
Mn1 C10 1.826(5) . ?
F1 C15 1.339(4) . ?
N4 C17 1.296(4) . ?
N4 C18 1.433(5) . ?
N3 C16 1.371(5) . ?
N3 C12 1.329(5) . ?
O2 C10 1.119(5) . ?
O3 C11 1.135(5) . ?
O1 C9 1.143(5) . ?
N1 C8 1.398(5) . ?
N1 C1 1.334(5) . ?
N2 C3 1.376(6) . ?
N2 C1 1.328(6) . ?
N2 C2 1.466(6) . ?
C17 H17 0.93 . ?
C17 C16 1.451(5) . ?
C22 H22 0.93 . ?
C22 C21 1.381(6) . ?
C22 C23 1.384(5) . ?
C18 C23 1.396(5) . ?
C18 C19 1.384(5) . ?
C21 C20 1.390(6) . ?
C16 C15 1.379(5) . ?
F3 C29 1.328(7) . ?
C15 C14 1.382(5) . ?
C23 H23 0.93 . ?
C12 C13 1.398(6) . ?
C3 C8 1.407(6) . ?
C3 C4 1.386(6) . ?
C19 H19 0.93 . ?
C19 C20 1.384(5) . ?
C8 C7 1.386(6) . ?
C7 C24 1.387(6) . ?
C7 H7 0.93 . ?
C20 H20 0.93 . ?
C14 C13 1.376(6) . ?
C14 H14 0.93 . ?
C13 H13 0.93 . ?
C1 H1 0.93 . ?
C4 H4 0.93 . ?
C4 C5 1.376(7) . ?
C24 H24 0.93 . ?
C24 C5 1.386(7) . ?
C5 H5 0.93 . ?
C2 H2a 0.96 . ?
C2 H2b 0.96 . ?
C2 H2c 0.96 . ?
O7 C28 1.405(8) . ?
O7 C25 1.389(8) . ?
C28 H28a 0.97 . ?
C28 H28b 0.97 . ?
C28 C27 1.481(10) . ?
C25 H25a 0.97 . ?
C25 H25b 0.97 . ?
C25 C26 1.487(11) . ?
C27 H27a 0.97 . ?
C27 H27b 0.97 . ?
C27 C26 1.503(12) . ?
C26 H26a 0.97 . ?
C26 H26b 0.97 . ?
O8 S1 1.436(4) . ?
S1 O5a 1.438(4) . ?
S1 O3a 1.428(5) . ?
S1 C29 1.776(6) . ?
F4a C29 1.337(7) . ?
F6a C29 1.323(6) . ?

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
N3 Mn1 N4 78.46(12) . . ?
N1 Mn1 N4 84.55(13) . . ?
N1 Mn1 N3 86.58(13) . . ?
C11 Mn1 N4 94.06(16) . . ?
C11 Mn1 N3 90.87(15) . . ?
C11 Mn1 N1 177.29(17) . . ?
C9 Mn1 N4 93.49(16) . . ?
C9 Mn1 N3 171.93(17) . . ?
C9 Mn1 N1 92.12(17) . . ?
C9 Mn1 C11 90.28(19) . . ?
C10 Mn1 N4 175.05(17) . . ?
C10 Mn1 N3 101.86(17) . . ?
C10 Mn1 N1 90.53(16) . . ?
C10 Mn1 C11 90.88(19) . . ?
C10 Mn1 C9 86.11(19) . . ?
C17 N4 Mn1 115.0(2) . . ?
C18 N4 Mn1 125.9(2) . . ?
C18 N4 C17 118.1(3) . . ?
C16 N3 Mn1 110.2(2) . . ?
C12 N3 Mn1 133.2(3) . . ?
C12 N3 C16 116.5(3) . . ?
C8 N1 Mn1 131.3(3) . . ?
C1 N1 Mn1 124.5(3) . . ?
C1 N1 C8 104.2(3) . . ?
C1 N2 C3 107.5(3) . . ?
C2 N2 C3 126.1(4) . . ?
C2 N2 C1 126.3(4) . . ?
H17 C17 N4 121.5(2) . . ?
C16 C17 N4 117.0(3) . . ?
C16 C17 H17 121.49(19) . . ?
C21 C22 H22 120.4(2) . . ?
C23 C22 H22 120.4(2) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C18 N4 118.5(3) . . ?
C19 C18 N4 121.4(3) . . ?
C19 C18 C23 120.1(3) . . ?
C22 C21 Br2 120.0(3) . . ?
C20 C21 Br2 118.3(3) . . ?
C20 C21 C22 121.7(3) . . ?
C17 C16 N3 116.3(3) . . ?
C15 C16 N3 121.3(3) . . ?
C15 C16 C17 122.0(3) . . ?
C16 C15 F1 117.9(3) . . ?
C14 C15 F1 120.2(3) . . ?
C14 C15 C16 121.9(3) . . ?
C18 C23 C22 120.0(4) . . ?
H23 C23 C22 120.0(2) . . ?
H23 C23 C18 120.0(2) . . ?
N3 C12 Br1 118.8(3) . . ?
C13 C12 Br1 117.1(3) . . ?
C13 C12 N3 124.1(3) . . ?
C8 C3 N2 105.5(3) . . ?
C4 C3 N2 131.9(4) . . ?
C4 C3 C8 122.6(4) . . ?
H19 C19 C18 119.8(2) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8(2) . . ?
C3 C8 N1 108.9(4) . . ?
C7 C8 N1 131.4(4) . . ?
C7 C8 C3 119.7(4) . . ?
O3 C11 Mn1 179.3(4) . . ?
C24 C7 C8 117.6(4) . . ?
H7 C7 C8 121.2(2) . . ?
H7 C7 C24 121.2(3) . . ?
C19 C20 C21 118.7(4) . . ?
H20 C20 C21 120.7(2) . . ?
H20 C20 C19 120.7(2) . . ?
C13 C14 C15 116.5(3) . . ?
H14 C14 C15 121.7(2) . . ?
H14 C14 C13 121.7(2) . . ?
C14 C13 C12 119.5(4) . . ?
H13 C13 C12 120.2(2) . . ?
H13 C13 C14 120.2(2) . . ?
N2 C1 N1 113.8(4) . . ?
H1 C1 N1 123.1(2) . . ?
H1 C1 N2 123.1(3) . . ?
O1 C9 Mn1 179.3(4) . . ?
O2 C10 Mn1 172.9(4) . . ?
H4 C4 C3 121.7(3) . . ?
C5 C4 C3 116.5(4) . . ?
C5 C4 H4 121.7(3) . . ?
H24 C24 C7 119.1(3) . . ?
C5 C24 C7 121.7(4) . . ?
C5 C24 H24 119.1(3) . . ?
C24 C5 C4 121.8(4) . . ?
H5 C5 C4 119.1(3) . . ?
H5 C5 C24 119.1(3) . . ?
H2a C2 N2 109.5 . . ?
H2b C2 N2 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 N2 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C25 O7 C28 106.6(5) . . ?
H28a C28 O7 109.7(3) . . ?
H28b C28 O7 109.7(4) . . ?
H28b C28 H28a 108.2 . . ?
C27 C28 O7 109.8(6) . . ?
C27 C28 H28a 109.7(4) . . ?
C27 C28 H28b 109.7(4) . . ?
H25a C25 O7 110.7(4) . . ?
H25b C25 O7 110.7(4) . . ?
H25b C25 H25a 108.8 . . ?
C26 C25 O7 105.3(7) . . ?
C26 C25 H25a 110.7(5) . . ?
C26 C25 H25b 110.7(5) . . ?
H27a C27 C28 111.3(4) . . ?
H27b C27 C28 111.3(4) . . ?
H27b C27 H27a 109.2 . . ?
C26 C27 C28 102.5(6) . . ?
C26 C27 H27a 111.3(5) . . ?
C26 C27 H27b 111.3(5) . . ?
C27 C26 C25 103.5(6) . . ?
H26a C26 C25 111.1(5) . . ?
H26a C26 C27 111.1(5) . . ?
H26b C26 C25 111.1(5) . . ?
H26b C26 C27 111.1(5) . . ?
H26b C26 H26a 109 . . ?
O5a S1 O8 115.7(2) . . ?
O3a S1 O8 114.9(3) . . ?
O3a S1 O5a 113.1(3) . . ?
C29 S1 O8 104.3(2) . . ?
C29 S1 O5a 102.1(3) . . ?
C29 S1 O3a 104.7(3) . . ?
S1 C29 F3 112.6(4) . . ?
F4a C29 F3 105.1(5) . . ?
F4a C29 S1 111.2(5) . . ?
F6a C29 F3 108.0(5) . . ?
F6a C29 S1 111.7(4) . . ?
F6a C29 F4a 107.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C12 N3 Mn1 -9.5(4) . . . . ?
Br1 C12 N3 C16 173.3(3) . . . . ?
Br1 C12 C13 C14 -175.2(3) . . . . ?
Br2 C21 C22 C23 178.9(3) . . . . ?
Br2 C21 C20 C19 -179.0(3) . . . . ?
Mn1 N4 C17 C16 -13.5(3) . . . . ?
Mn1 N4 C18 C23 53.3(3) . . . . ?
Mn1 N4 C18 C19 -126.1(3) . . . . ?
Mn1 N3 C16 C17 11.8(2) . . . . ?
Mn1 N3 C16 C15 -174.9(2) . . . . ?
Mn1 N3 C12 C13 172.7(3) . . . . ?
Mn1 N1 C8 C3 -179.0(3) . . . . ?
Mn1 N1 C8 C7 2.6(4) . . . . ?
Mn1 N1 C1 N2 178.7(3) . . . . ?
F1 C15 C16 N3 -178.5(3) . . . . ?
F1 C15 C16 C17 -5.6(4) . . . . ?
F1 C15 C14 C13 176.5(4) . . . . ?
N4 C17 C16 N3 0.5(4) . . . . ?
N4 C17 C16 C15 -172.7(3) . . . . ?
N4 C18 C23 C22 -178.5(3) . . . . ?
N4 C18 C19 C20 178.4(3) . . . . ?
N3 C16 C15 C14 0.5(4) . . . . ?
N3 C12 C13 C14 2.6(4) . . . . ?
N1 C8 C3 N2 -0.4(3) . . . . ?
N1 C8 C3 C4 179.0(3) . . . . ?
N1 C8 C7 C24 179.5(4) . . . . ?
N1 C1 N2 C3 1.3(4) . . . . ?
N1 C1 N2 C2 -177.8(4) . . . . ?
N2 C3 C8 C7 178.2(3) . . . . ?
N2 C3 C4 C5 -178.8(5) . . . . ?
C17 C16 C15 C14 173.4(3) . . . . ?
C22 C21 C20 C19 1.5(4) . . . . ?
C22 C23 C18 C19 1.0(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C16 C15 C14 C13 -2.5(4) . . . . ?
C15 C14 C13 C12 1.0(4) . . . . ?
C3 C8 C7 C24 1.2(4) . . . . ?
C3 C4 C5 C24 -0.4(5) . . . . ?
C8 C7 C24 C5 0.2(5) . . . . ?
C7 C24 C5 C4 -0.7(5) . . . . ?
O7 C28 C27 C26 2.8(6) . . . . ?
O7 C25 C26 C27 34.8(7) . . . . ?
C28 C27 C26 C25 -22.0(6) . . . . ?

#----------------------------------------------------------------------------#
#                   VALIDATION REPLY FORM                                    #
#----------------------------------------------------------------------------#

_vrf_PLAT431_23AF001_MnG9MeBeim  
;
PROBLEM: Short Inter HL..A Contact  Br1      ..O8       .       3.04 Ang.  
RESPONSE: The contact is between the main molecule (cation) and the one of
the oxygen atoms from the triflate anion.
;

#----------------------------------------------------------------------------#
#                   olex2.refine FAB FILE                                    #
#----------------------------------------------------------------------------#

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 163.3 32.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

#----------------------------------------------------------------------------#
#                   olex2.refine HKL FILE                                    #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   olex2.refine FCF FILE                                    #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   olex2.refine RES FILE                                    #
#----------------------------------------------------------------------------#


# END of CIF
####################################################################### 
# 
# 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_cu_c1_dmap_rd
_database_code_depnum_ccdc_archive 'CCDC 2280009'
loop_
_audit_author_name
_audit_author_address
'Giorgio Pelosi'
;University of Parma
Italy
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;
_audit_creation_date             2023-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 Mn N4 O7, C F3 O3 S'
_chemical_formula_sum            'C33 H30 F3 Mn N4 O10 S'
_chemical_formula_weight         786.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.9009(7)
_cell_length_b                   15.2585(3)
_cell_length_c                   13.0302(4)
_cell_angle_alpha                90
_cell_angle_beta                 123.873(5)
_cell_angle_gamma                90
_cell_volume                     3450.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18443
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      77.5760
_cell_measurement_theta_min      3.7680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellowish
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33427
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.058
_diffrn_reflns_theta_min         3.858
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.75 158.75   0.80   10.00    --   67.99  59.25  69.92  150
  2  ω    151.31 275.31   0.80   16.00    -- -112.99 -59.25 -19.92  155
  3  ω    151.31 275.31   0.80   16.00    -- -112.99 -59.25-147.92  155
  4  ω    245.71 320.11   0.80   16.00    -- -112.99  94.56-142.84   93
  5  φ   -339.92  20.08   0.80   14.00 -68.94 -97.99 -59.25    --   450
  6  ω     -7.26  88.74   0.80    8.00    --   42.50 -89.85  72.66  120
  7  ω    151.31 275.31   0.80   16.00    -- -112.99 -59.25  52.08  155
  8  ω    151.31 275.31   0.80   16.00    -- -112.99 -59.25 -83.92  155
  9  ω    151.31 275.31   0.80   16.00    -- -112.99 -59.25 148.08  155
 10  ω     -1.74 118.26   0.80    8.00    --   27.50  59.25 -20.08  150
 11  ω     13.26 133.26   0.80    8.00    --   42.50  59.25-140.08  150
 12  ω    200.08 326.48   0.80   16.00    -- -112.99  89.85 127.34  158
 13  ω    166.31 290.31   0.80   14.00    --  -97.99 -59.25 110.08  155
 14  ω     -1.74 118.26   0.80    8.00    --   27.50  59.25 159.92  150
 15  ω    200.08 326.48   0.80   16.00    -- -112.99  89.85  31.33  158
 16  ω     38.75 158.75   0.80   10.00    --   67.99  59.25 -20.08  150
 17  ω    151.31 275.31   0.80   16.00    -- -112.99 -59.25-179.92  155
 18  ω    151.31 275.31   0.80   16.00    -- -112.99 -59.25  84.08  155
 19  ω     -7.26  88.74   0.80    8.00    --   42.50 -89.85  32.66  120
 20  ω    151.31 275.31   0.80   16.00    -- -112.99 -59.25  20.08  155
 21  ω    151.31 275.31   0.80   16.00    -- -112.99 -59.25 -51.92  155
 22  φ   -339.92  20.08   0.80   12.00 -53.94 -82.99 -59.25    --   450
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0704256234
_diffrn_orient_matrix_UB_12      -0.0574788528
_diffrn_orient_matrix_UB_13      -0.0880703418
_diffrn_orient_matrix_UB_21      0.0393545091
_diffrn_orient_matrix_UB_22      -0.0788272457
_diffrn_orient_matrix_UB_23      0.0870690290
_diffrn_orient_matrix_UB_31      -0.0369878611
_diffrn_orient_matrix_UB_32      0.0257555859
_diffrn_orient_matrix_UB_33      0.0702826401
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                6164
_reflns_number_total             6449
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 2761 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.005
_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)+(0.0323P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M), C00R(H00R), C00V(H00V),
 C00X(H00X), C00Z(H00Z), C011(H011), C013(H013), C014(H014), C017(H017),
 C018(H018), C019(H019), C01B(H01D)
2.b Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C01C(H01E,H01F,H01G), C01D(H01H,H01I,H01J), C01E(H01K,
 H01L,H01M), C01G(H01N,H01O,H01P)
;
_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
Mn01 Mn 0.55638(2) 0.53867(3) 0.55637(3) 0.02827(11) Uani 1 1 d . . . . .
S002 S 0.18920(5) 0.53915(6) 0.50967(8) 0.0446(2) Uani 1 1 d . . . . .
O003 O 0.70134(15) 0.60256(19) 0.5936(3) 0.0547(7) Uani 1 1 d . . . . .
O004 O 0.33118(15) 0.16992(17) 0.2804(3) 0.0527(7) Uani 1 1 d . . . . .
O005 O 0.58178(16) 0.40445(18) 0.4203(3) 0.0518(6) Uani 1 1 d . . . . .
N006 N 0.52477(14) 0.63576(16) 0.6369(2) 0.0284(5) Uani 1 1 d . . . . .
O007 O 0.89575(14) 0.61694(17) 0.9335(3) 0.0506(6) Uani 1 1 d . . . . .
O008 O 0.47013(15) 0.17635(15) 0.4729(3) 0.0490(6) Uani 1 1 d . . . . .
N009 N 0.49350(15) 0.61513(17) 0.3977(2) 0.0334(5) Uani 1 1 d . . . . .
O00A O 0.16892(18) 0.62873(18) 0.4750(3) 0.0616(8) Uani 1 1 d . . . . .
N00B N 0.45325(14) 0.49020(16) 0.5158(2) 0.0302(5) Uani 1 1 d . . . . .
O00C O 0.64309(18) 0.43212(19) 0.7843(3) 0.0621(8) Uani 1 1 d . . . . .
O00D O 0.82585(19) 0.5585(2) 0.9975(4) 0.0734(10) Uani 1 1 d . . . . .
C00E C 0.64306(17) 0.72465(19) 0.7465(3) 0.0311(6) Uani 1 1 d . . . . .
F00F F 0.1270(2) 0.39306(19) 0.3907(3) 0.1012(12) Uani 1 1 d . . . . .
O00G O 0.26022(18) 0.5135(3) 0.5291(4) 0.0842(12) Uani 1 1 d . . . . .
C00H C 0.70047(18) 0.6658(2) 0.8253(3) 0.0336(6) Uani 1 1 d . . . . .
H00H H 0.687977 0.615250 0.853285 0.040 Uiso 1 1 calc R U . . .
C00I C 0.56122(17) 0.70861(19) 0.7020(3) 0.0317(6) Uani 1 1 d . . . . .
C00J C 0.66299(19) 0.8015(2) 0.7132(3) 0.0362(7) Uani 1 1 d . . . . .
H00J H 0.624288 0.843415 0.662679 0.043 Uiso 1 1 calc R U . . .
C00K C 0.4493(2) 0.7582(2) 0.6944(3) 0.0385(7) Uani 1 1 d . . . . .
H00K H 0.423600 0.800800 0.712140 0.046 Uiso 1 1 calc R U . . .
O00L O 0.1763(2) 0.5079(2) 0.5997(3) 0.0750(9) Uani 1 1 d . . . . .
C00M C 0.41233(18) 0.6822(2) 0.6316(3) 0.0371(7) Uani 1 1 d . . . . .
H00M H 0.361069 0.670546 0.607449 0.045 Uiso 1 1 calc R U . . .
C00N C 0.3553(2) 0.2511(2) 0.3339(3) 0.0405(8) Uani 1 1 d . . . . .
C00O C 0.41812(18) 0.4092(2) 0.4538(3) 0.0324(6) Uani 1 1 d . . . . .
N00P N 0.34676(19) 0.7798(2) 0.0998(3) 0.0484(7) Uani 1 1 d . . . . .
C00Q C 0.77612(18) 0.6808(2) 0.8632(3) 0.0353(7) Uani 1 1 d . . . . .
C00R C 0.46285(18) 0.3329(2) 0.4972(3) 0.0340(6) Uani 1 1 d . . . . .
H00R H 0.514567 0.335449 0.567174 0.041 Uiso 1 1 calc R U . . .
C00S C 0.45112(18) 0.6233(2) 0.6046(3) 0.0315(6) Uani 1 1 d . . . . .
F00T F 0.1220(3) 0.4993(3) 0.2772(3) 0.1136(14) Uani 1 1 d . . . . .
F00U F 0.04710(17) 0.4984(3) 0.3374(4) 0.1078(13) Uani 1 1 d . . . . .
C00V C 0.3815(2) 0.6355(2) 0.1916(3) 0.0371(7) Uani 1 1 d . . . . .
H00V H 0.337644 0.609924 0.120677 0.045 Uiso 1 1 calc R U . . .
C00W C 0.43178(19) 0.2540(2) 0.4384(3) 0.0377(7) Uani 1 1 d . . . . .
C00X C 0.43005(19) 0.5854(2) 0.2925(3) 0.0343(6) Uani 1 1 d . . . . .
H00X H 0.418256 0.524816 0.288443 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.3970(2) 0.7263(2) 0.1931(3) 0.0376(7) Uani 1 1 d . . . . .
C00Z C 0.34272(19) 0.4059(2) 0.3517(3) 0.0378(7) Uani 1 1 d . . . . .
H00Z H 0.312204 0.457582 0.322896 0.045 Uiso 1 1 calc R U . . .
C010 C 0.6097(2) 0.4742(2) 0.6969(3) 0.0384(7) Uani 1 1 d . . . . .
C011 C 0.5242(2) 0.7706(2) 0.7306(3) 0.0382(7) Uani 1 1 d . . . . .
H011 H 0.551144 0.821821 0.775576 0.046 Uiso 1 1 calc R U . . .
C012 C 0.8340(2) 0.6121(2) 0.9390(3) 0.0432(8) Uani 1 1 d . . . . .
C013 C 0.79533(19) 0.7564(2) 0.8268(3) 0.0369(7) Uani 1 1 d . . . . .
H013 H 0.847074 0.766188 0.852170 0.044 Uiso 1 1 calc R U . . .
C014 C 0.7389(2) 0.8175(2) 0.7533(3) 0.0397(7) Uani 1 1 d . . . . .
H014 H 0.752062 0.870204 0.730443 0.048 Uiso 1 1 calc R U . . .
C015 C 0.64558(19) 0.5830(2) 0.5842(3) 0.0370(7) Uani 1 1 d . . . . .
C016 C 0.56992(18) 0.4548(2) 0.4724(3) 0.0352(7) Uani 1 1 d . . . . .
C017 C 0.41489(18) 0.5419(2) 0.5399(3) 0.0330(7) Uani 1 1 d . . . . .
H017 H 0.364191 0.527385 0.516191 0.040 Uiso 1 1 calc R U . . .
C018 C 0.5109(2) 0.7001(2) 0.3949(3) 0.0391(7) Uani 1 1 d . . . . .
H018 H 0.557136 0.722526 0.465120 0.047 Uiso 1 1 calc R U . . .
C019 C 0.4666(2) 0.7559(2) 0.2982(3) 0.0426(8) Uani 1 1 d . . . . .
H019 H 0.482796 0.814713 0.302095 0.051 Uiso 1 1 calc R U . . .
C01A C 0.3629(3) 0.8726(3) 0.1029(5) 0.0628(11) Uani 1 1 d . . . . .
H01A H 0.366287 0.899884 0.173831 0.094 Uiso 1 1 calc R U . . .
H01B H 0.321459 0.900405 0.026426 0.094 Uiso 1 1 calc R U . . .
H01C H 0.411939 0.880302 0.110425 0.094 Uiso 1 1 calc R U . . .
C01B C 0.3119(2) 0.3261(2) 0.2915(3) 0.0412(8) Uani 1 1 d . . . . .
H01D H 0.260440 0.323777 0.220721 0.049 Uiso 1 1 calc R U . . .
C01C C 0.2710(2) 0.7490(3) 0.0016(4) 0.0556(10) Uani 1 1 d . . . . .
H01E H 0.276421 0.696599 -0.036440 0.083 Uiso 1 1 calc R U . . .
H01F H 0.244616 0.794992 -0.061073 0.083 Uiso 1 1 calc R U . . .
H01G H 0.240821 0.734679 0.035886 0.083 Uiso 1 1 calc R U . . .
C01D C 0.2559(3) 0.1646(3) 0.1688(4) 0.0656(12) Uani 1 1 d . . . . .
H01H H 0.251374 0.207433 0.109082 0.098 Uiso 1 1 calc R U . . .
H01I H 0.217131 0.177203 0.186870 0.098 Uiso 1 1 calc R U . . .
H01J H 0.247528 0.105496 0.134081 0.098 Uiso 1 1 calc R U . . .
C01E C 0.5497(2) 0.1786(3) 0.5712(5) 0.0594(11) Uani 1 1 d . . . . .
H01K H 0.577064 0.218930 0.549805 0.089 Uiso 1 1 calc R U . . .
H01L H 0.571705 0.119749 0.584308 0.089 Uiso 1 1 calc R U . . .
H01M H 0.555030 0.198792 0.647012 0.089 Uiso 1 1 calc R U . . .
C01F C 0.1183(3) 0.4794(3) 0.3720(4) 0.0651(12) Uani 1 1 d . . . . .
C01G C 0.9523(3) 0.5483(3) 0.9966(5) 0.0675(13) Uani 1 1 d . . . . .
H01N H 0.929570 0.492011 0.956427 0.101 Uiso 1 1 calc R U . . .
H01O H 0.968559 0.545765 1.083075 0.101 Uiso 1 1 calc R U . . .
H01P H 0.996980 0.560652 0.992953 0.101 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
Mn01 N006 2.123(2) . ?
Mn01 N009 2.082(3) . ?
Mn01 N00B 2.050(3) . ?
Mn01 C010 1.814(4) . ?
Mn01 C015 1.820(3) . ?
Mn01 C016 1.806(3) . ?
S002 O00A 1.428(3) . ?
S002 O00G 1.415(3) . ?
S002 O00L 1.425(4) . ?
S002 C01F 1.812(5) . ?
O003 C015 1.141(4) . ?
O004 C00N 1.372(4) . ?
O004 C01D 1.431(5) . ?
O005 C016 1.140(4) . ?
N006 C00I 1.347(4) . ?
N006 C00S 1.364(4) . ?
O007 C012 1.334(4) . ?
O007 C01G 1.444(5) . ?
O008 C00W 1.359(4) . ?
O008 C01E 1.426(5) . ?
N009 C00X 1.348(4) . ?
N009 C018 1.352(4) . ?
N00B C00O 1.434(4) . ?
N00B C017 1.282(4) . ?
O00C C010 1.144(5) . ?
O00D C012 1.193(5) . ?
C00E C00H 1.388(4) . ?
C00E C00I 1.489(4) . ?
C00E C00J 1.392(4) . ?
F00F C01F 1.334(5) . ?
C00H H00H 0.9500 . ?
C00H C00Q 1.388(4) . ?
C00I C011 1.398(4) . ?
C00J H00J 0.9500 . ?
C00J C014 1.387(5) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.382(5) . ?
C00K C011 1.373(5) . ?
C00M H00M 0.9500 . ?
C00M C00S 1.381(4) . ?
C00N C00W 1.409(5) . ?
C00N C01B 1.371(5) . ?
C00O C00R 1.400(4) . ?
C00O C00Z 1.385(5) . ?
N00P C00Y 1.351(4) . ?
N00P C01A 1.451(5) . ?
N00P C01C 1.452(6) . ?
C00Q C012 1.486(5) . ?
C00Q C013 1.389(5) . ?
C00R H00R 0.9500 . ?
C00R C00W 1.379(5) . ?
C00S C017 1.455(4) . ?
F00T C01F 1.315(6) . ?
F00U C01F 1.325(6) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.363(5) . ?
C00V C00Y 1.419(5) . ?
C00X H00X 0.9500 . ?
C00Y C019 1.406(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C01B 1.396(5) . ?
C011 H011 0.9500 . ?
C013 H013 0.9500 . ?
C013 C014 1.385(5) . ?
C014 H014 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C019 1.368(5) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01B H01D 0.9500 . ?
C01C H01E 0.9800 . ?
C01C H01F 0.9800 . ?
C01C H01G 0.9800 . ?
C01D H01H 0.9800 . ?
C01D H01I 0.9800 . ?
C01D H01J 0.9800 . ?
C01E H01K 0.9800 . ?
C01E H01L 0.9800 . ?
C01E H01M 0.9800 . ?
C01G H01N 0.9800 . ?
C01G H01O 0.9800 . ?
C01G H01P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N009 Mn01 N006 84.37(10) . . ?
N00B Mn01 N006 78.88(10) . . ?
N00B Mn01 N009 87.43(10) . . ?
C010 Mn01 N006 93.73(13) . . ?
C010 Mn01 N009 178.04(14) . . ?
C010 Mn01 N00B 91.75(13) . . ?
C010 Mn01 C015 90.92(16) . . ?
C015 Mn01 N006 102.04(12) . . ?
C015 Mn01 N009 89.94(13) . . ?
C015 Mn01 N00B 177.12(14) . . ?
C016 Mn01 N006 172.47(12) . . ?
C016 Mn01 N009 91.18(13) . . ?
C016 Mn01 N00B 94.89(13) . . ?
C016 Mn01 C010 90.66(15) . . ?
C016 Mn01 C015 83.98(14) . . ?
O00A S002 C01F 103.50(19) . . ?
O00G S002 O00A 114.7(2) . . ?
O00G S002 O00L 115.0(2) . . ?
O00G S002 C01F 103.6(3) . . ?
O00L S002 O00A 115.0(2) . . ?
O00L S002 C01F 102.8(2) . . ?
C00N O004 C01D 116.9(3) . . ?
C00I N006 Mn01 131.6(2) . . ?
C00I N006 C00S 117.0(3) . . ?
C00S N006 Mn01 111.02(19) . . ?
C012 O007 C01G 116.0(3) . . ?
C00W O008 C01E 117.0(3) . . ?
C00X N009 Mn01 122.7(2) . . ?
C00X N009 C018 115.0(3) . . ?
C018 N009 Mn01 122.2(2) . . ?
C00O N00B Mn01 126.2(2) . . ?
C017 N00B Mn01 115.2(2) . . ?
C017 N00B C00O 118.3(3) . . ?
C00H C00E C00I 120.9(3) . . ?
C00H C00E C00J 119.3(3) . . ?
C00J C00E C00I 119.7(3) . . ?
C00E C00H H00H 120.0 . . ?
C00Q C00H C00E 120.0(3) . . ?
C00Q C00H H00H 120.0 . . ?
N006 C00I C00E 120.3(3) . . ?
N006 C00I C011 121.6(3) . . ?
C011 C00I C00E 118.1(3) . . ?
C00E C00J H00J 119.7 . . ?
C014 C00J C00E 120.6(3) . . ?
C014 C00J H00J 119.7 . . ?
C00M C00K H00K 120.9 . . ?
C011 C00K H00K 120.9 . . ?
C011 C00K C00M 118.3(3) . . ?
C00K C00M H00M 120.5 . . ?
C00S C00M C00K 118.9(3) . . ?
C00S C00M H00M 120.5 . . ?
O004 C00N C00W 114.7(3) . . ?
C01B C00N O004 125.1(3) . . ?
C01B C00N C00W 120.1(3) . . ?
C00R C00O N00B 118.2(3) . . ?
C00Z C00O N00B 121.5(3) . . ?
C00Z C00O C00R 120.3(3) . . ?
C00Y N00P C01A 120.9(3) . . ?
C00Y N00P C01C 121.1(3) . . ?
C01A N00P C01C 117.6(3) . . ?
C00H C00Q C012 117.6(3) . . ?
C00H C00Q C013 120.3(3) . . ?
C013 C00Q C012 122.0(3) . . ?
C00O C00R H00R 120.0 . . ?
C00W C00R C00O 120.0(3) . . ?
C00W C00R H00R 120.0 . . ?
N006 C00S C00M 123.6(3) . . ?
N006 C00S C017 115.6(3) . . ?
C00M C00S C017 120.9(3) . . ?
C00X C00V H00V 120.2 . . ?
C00X C00V C00Y 119.5(3) . . ?
C00Y C00V H00V 120.2 . . ?
O008 C00W C00N 115.7(3) . . ?
O008 C00W C00R 124.7(3) . . ?
C00R C00W C00N 119.6(3) . . ?
N009 C00X C00V 125.0(3) . . ?
N009 C00X H00X 117.5 . . ?
C00V C00X H00X 117.5 . . ?
N00P C00Y C00V 121.4(3) . . ?
N00P C00Y C019 123.0(3) . . ?
C019 C00Y C00V 115.6(3) . . ?
C00O C00Z H00Z 120.2 . . ?
C00O C00Z C01B 119.5(3) . . ?
C01B C00Z H00Z 120.2 . . ?
O00C C010 Mn01 178.7(3) . . ?
C00I C011 H011 119.7 . . ?
C00K C011 C00I 120.6(3) . . ?
C00K C011 H011 119.7 . . ?
O007 C012 C00Q 112.2(3) . . ?
O00D C012 O007 124.0(3) . . ?
O00D C012 C00Q 123.7(4) . . ?
C00Q C013 H013 120.1 . . ?
C014 C013 C00Q 119.9(3) . . ?
C014 C013 H013 120.1 . . ?
C00J C014 H014 120.1 . . ?
C013 C014 C00J 119.8(3) . . ?
C013 C014 H014 120.1 . . ?
O003 C015 Mn01 171.9(3) . . ?
O005 C016 Mn01 176.2(3) . . ?
N00B C017 C00S 118.2(3) . . ?
N00B C017 H017 120.9 . . ?
C00S C017 H017 120.9 . . ?
N009 C018 H018 117.7 . . ?
N009 C018 C019 124.6(3) . . ?
C019 C018 H018 117.7 . . ?
C00Y C019 H019 120.1 . . ?
C018 C019 C00Y 119.9(3) . . ?
C018 C019 H019 120.1 . . ?
N00P C01A H01A 109.5 . . ?
N00P C01A H01B 109.5 . . ?
N00P C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C00N C01B C00Z 120.5(3) . . ?
C00N C01B H01D 119.8 . . ?
C00Z C01B H01D 119.8 . . ?
N00P C01C H01E 109.5 . . ?
N00P C01C H01F 109.5 . . ?
N00P C01C H01G 109.5 . . ?
H01E C01C H01F 109.5 . . ?
H01E C01C H01G 109.5 . . ?
H01F C01C H01G 109.5 . . ?
O004 C01D H01H 109.5 . . ?
O004 C01D H01I 109.5 . . ?
O004 C01D H01J 109.5 . . ?
H01H C01D H01I 109.5 . . ?
H01H C01D H01J 109.5 . . ?
H01I C01D H01J 109.5 . . ?
O008 C01E H01K 109.5 . . ?
O008 C01E H01L 109.5 . . ?
O008 C01E H01M 109.5 . . ?
H01K C01E H01L 109.5 . . ?
H01K C01E H01M 109.5 . . ?
H01L C01E H01M 109.5 . . ?
F00F C01F S002 111.3(3) . . ?
F00T C01F S002 111.7(3) . . ?
F00T C01F F00F 109.1(5) . . ?
F00T C01F F00U 105.8(4) . . ?
F00U C01F S002 111.7(4) . . ?
F00U C01F F00F 106.9(4) . . ?
O007 C01G H01N 109.5 . . ?
O007 C01G H01O 109.5 . . ?
O007 C01G H01P 109.5 . . ?
H01N C01G H01O 109.5 . . ?
H01N C01G H01P 109.5 . . ?
H01O C01G H01P 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn01 N006 C00I C00E -10.3(4) . . . . ?
Mn01 N006 C00I C011 170.2(2) . . . . ?
Mn01 N006 C00S C00M -172.2(3) . . . . ?
Mn01 N006 C00S C017 8.7(3) . . . . ?
Mn01 N009 C00X C00V 171.4(3) . . . . ?
Mn01 N009 C018 C019 -172.1(3) . . . . ?
Mn01 N00B C00O C00R 50.5(4) . . . . ?
Mn01 N00B C00O C00Z -127.8(3) . . . . ?
Mn01 N00B C017 C00S -6.6(4) . . . . ?
O004 C00N C00W O008 -1.4(4) . . . . ?
O004 C00N C00W C00R 177.9(3) . . . . ?
O004 C00N C01B C00Z -178.6(3) . . . . ?
N006 C00I C011 C00K 1.0(5) . . . . ?
N006 C00S C017 N00B -1.8(4) . . . . ?
N009 C018 C019 C00Y 1.0(6) . . . . ?
O00A S002 C01F F00F -177.1(4) . . . . ?
O00A S002 C01F F00T 60.6(5) . . . . ?
O00A S002 C01F F00U -57.7(4) . . . . ?
N00B C00O C00R C00W -178.5(3) . . . . ?
N00B C00O C00Z C01B 177.6(3) . . . . ?
C00E C00H C00Q C012 -175.0(3) . . . . ?
C00E C00H C00Q C013 2.7(5) . . . . ?
C00E C00I C011 C00K -178.5(3) . . . . ?
C00E C00J C014 C013 0.2(5) . . . . ?
O00G S002 C01F F00F 62.9(5) . . . . ?
O00G S002 C01F F00T -59.4(5) . . . . ?
O00G S002 C01F F00U -177.7(4) . . . . ?
C00H C00E C00I N006 -59.6(4) . . . . ?
C00H C00E C00I C011 119.9(3) . . . . ?
C00H C00E C00J C014 3.1(5) . . . . ?
C00H C00Q C012 O007 157.8(3) . . . . ?
C00H C00Q C012 O00D -21.9(6) . . . . ?
C00H C00Q C013 C014 0.7(5) . . . . ?
C00I N006 C00S C00M 2.1(4) . . . . ?
C00I N006 C00S C017 -177.0(3) . . . . ?
C00I C00E C00H C00Q 178.4(3) . . . . ?
C00I C00E C00J C014 -179.7(3) . . . . ?
C00J C00E C00H C00Q -4.5(4) . . . . ?
C00J C00E C00I N006 123.3(3) . . . . ?
C00J C00E C00I C011 -57.2(4) . . . . ?
C00K C00M C00S N006 0.2(5) . . . . ?
C00K C00M C00S C017 179.2(3) . . . . ?
O00L S002 C01F F00F -57.1(5) . . . . ?
O00L S002 C01F F00T -179.4(4) . . . . ?
O00L S002 C01F F00U 62.3(4) . . . . ?
C00M C00K C011 C00I 1.4(5) . . . . ?
C00M C00S C017 N00B 179.1(3) . . . . ?
C00O N00B C017 C00S 179.0(3) . . . . ?
C00O C00R C00W O008 180.0(3) . . . . ?
C00O C00R C00W C00N 0.7(5) . . . . ?
C00O C00Z C01B C00N 1.0(5) . . . . ?
N00P C00Y C019 C018 173.2(3) . . . . ?
C00Q C013 C014 C00J -2.1(5) . . . . ?
C00R C00O C00Z C01B -0.7(5) . . . . ?
C00S N006 C00I C00E 176.8(3) . . . . ?
C00S N006 C00I C011 -2.7(4) . . . . ?
C00V C00Y C019 C018 -5.6(5) . . . . ?
C00W C00N C01B C00Z -0.5(5) . . . . ?
C00X N009 C018 C019 4.3(5) . . . . ?
C00X C00V C00Y N00P -173.8(3) . . . . ?
C00X C00V C00Y C019 5.0(5) . . . . ?
C00Y C00V C00X N009 0.3(5) . . . . ?
C00Z C00O C00R C00W -0.1(5) . . . . ?
C011 C00K C00M C00S -2.0(5) . . . . ?
C012 C00Q C013 C014 178.3(3) . . . . ?
C013 C00Q C012 O007 -19.9(5) . . . . ?
C013 C00Q C012 O00D 160.4(4) . . . . ?
C017 N00B C00O C00R -135.8(3) . . . . ?
C017 N00B C00O C00Z 45.9(4) . . . . ?
C018 N009 C00X C00V -4.9(5) . . . . ?
C01A N00P C00Y C00V 179.5(4) . . . . ?
C01A N00P C00Y C019 0.7(6) . . . . ?
C01B C00N C00W O008 -179.8(3) . . . . ?
C01B C00N C00W C00R -0.4(5) . . . . ?
C01C N00P C00Y C00V 7.4(5) . . . . ?
C01C N00P C00Y C019 -171.3(4) . . . . ?
C01D O004 C00N C00W -175.6(3) . . . . ?
C01D O004 C00N C01B 2.6(5) . . . . ?
C01E O008 C00W C00N 174.4(3) . . . . ?
C01E O008 C00W C00R -4.9(5) . . . . ?
C01G O007 C012 O00D 4.4(6) . . . . ?
C01G O007 C012 C00Q -175.2(4) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.606
_oxdiff_exptl_absorpt_empirical_full_min 0.719
####################################################################### 
# 
# 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_mn_d8
_database_code_depnum_ccdc_archive 'CCDC 2280010'
loop_
_audit_author_name
_audit_author_address
'Giorgio Pelosi'
;University of Parma
Italy
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;
_audit_creation_date             2023-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 Mn N5 O3, C F3 O3 S, 0.25(O)'
_chemical_formula_sum            'C29 H31 F3 Mn N5 O6.25 S'
_chemical_formula_weight         693.59
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.4782(9)
_cell_length_b                   20.4781(8)
_cell_length_c                   16.3369(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.749(2)
_cell_angle_gamma                90
_cell_volume                     6515.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      51.994
_cell_measurement_theta_min      5.735
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46124
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.898
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_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                5621
_reflns_number_total             6414
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+10.4702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00U(H00C,H00D), C00Z(H00G,H00I), C011(H01A,H01B), C014(H01F,
 H01G)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J), C00L(H00L), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X)
3.c Idealised Me refined as rotating group:
 C012(H01C,H01D,H01E), C016(H01H,H01I,H01J), C017(H01K,H01L,H01M)
;
_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
Mn01 Mn 0.74507(2) 0.50090(2) 0.54865(2) 0.02672(11) Uani 1 1 d . . . . .
S002 S 0.47190(4) 0.23701(3) 0.48685(5) 0.05279(19) Uani 1 1 d . . . . .
N003 N 0.76448(9) 0.56593(8) 0.45201(10) 0.0289(4) Uani 1 1 d . . . . .
O004 O 0.88355(8) 0.44527(9) 0.57799(11) 0.0463(4) Uani 1 1 d . . . . .
N005 N 0.77093(9) 0.58193(8) 0.62090(10) 0.0295(4) Uani 1 1 d . . . . .
O006 O 0.71828(10) 0.42601(9) 0.69864(11) 0.0507(5) Uani 1 1 d . . . . .
N007 N 0.65128(9) 0.54527(8) 0.53489(10) 0.0286(4) Uani 1 1 d . . . . .
O008 O 0.70794(10) 0.38137(9) 0.45737(13) 0.0606(6) Uani 1 1 d . . . . .
N009 N 0.86462(9) 0.52247(9) 0.39752(11) 0.0338(4) Uani 1 1 d . . . . .
O00A O 0.46659(11) 0.16846(9) 0.50346(13) 0.0587(5) Uani 1 1 d . . . . .
C00B C 0.71784(11) 0.61573(11) 0.45468(13) 0.0315(4) Uani 1 1 d . . . . .
F00C F 0.57431(11) 0.31336(11) 0.4593(2) 0.1136(10) Uani 1 1 d . . . . .
C00D C 0.83196(11) 0.46882(10) 0.56237(13) 0.0326(5) Uani 1 1 d . . . . .
C00E C 0.82983(11) 0.61606(10) 0.61263(13) 0.0327(4) Uani 1 1 d . . . . .
H00E H 0.861421 0.601721 0.572629 0.039 Uiso 1 1 calc R U . . .
C00F C 0.65417(11) 0.59928(10) 0.49528(13) 0.0318(4) Uani 1 1 d . . . . .
H00F H 0.615716 0.627766 0.492547 0.038 Uiso 1 1 calc R U . . .
N00G N 0.81691(12) 0.74594(10) 0.76583(13) 0.0467(5) Uani 1 1 d . . . . .
C00H C 0.84698(12) 0.67007(11) 0.65821(14) 0.0367(5) Uani 1 1 d . . . . .
H00H H 0.889241 0.691876 0.649061 0.044 Uiso 1 1 calc R U . . .
C00I C 0.82260(11) 0.57578(11) 0.40869(12) 0.0313(4) Uani 1 1 d . . . . .
C00J C 0.72797(11) 0.60445(10) 0.67898(13) 0.0324(4) Uani 1 1 d . . . . .
H00J H 0.686198 0.581497 0.686898 0.039 Uiso 1 1 calc R U . . .
C00K C 0.80192(13) 0.69334(10) 0.71872(13) 0.0370(5) Uani 1 1 d . . . . .
C00L C 0.74054(12) 0.65797(11) 0.72704(14) 0.0367(5) Uani 1 1 d . . . . .
H00L H 0.707687 0.671264 0.766157 0.044 Uiso 1 1 calc R U . . .
C00M C 0.83238(11) 0.46656(11) 0.35434(13) 0.0360(5) Uani 1 1 d . . . . .
H00A H 0.831065 0.475319 0.294740 0.043 Uiso 1 1 calc R U . . .
H00B H 0.784544 0.461228 0.372976 0.043 Uiso 1 1 calc R U . . .
C00N C 0.72178(11) 0.42921(11) 0.49014(15) 0.0372(5) Uani 1 1 d . . . . .
C00O C 0.72608(11) 0.45583(10) 0.64004(14) 0.0335(5) Uani 1 1 d . . . . .
C00P C 0.58811(10) 0.52820(10) 0.57374(12) 0.0294(4) Uani 1 1 d . . . . .
C00Q C 0.56699(11) 0.46356(11) 0.57444(13) 0.0326(4) Uani 1 1 d . . . . .
H00Q H 0.594736 0.430886 0.550190 0.039 Uiso 1 1 calc R U . . .
C00R C 0.72935(12) 0.67708(12) 0.42323(15) 0.0400(5) Uani 1 1 d . . . . .
H00R H 0.695472 0.710351 0.426058 0.048 Uiso 1 1 calc R U . . .
C00S C 0.48648(12) 0.55786(12) 0.64619(13) 0.0374(5) Uani 1 1 d . . . . .
H00S H 0.458908 0.590469 0.670877 0.045 Uiso 1 1 calc R U . . .
C00T C 0.54775(11) 0.57573(11) 0.61036(13) 0.0345(5) Uani 1 1 d . . . . .
H00T H 0.562085 0.620073 0.610795 0.041 Uiso 1 1 calc R U . . .
C00U C 0.87205(12) 0.40445(12) 0.37076(15) 0.0394(5) Uani 1 1 d . . . . .
H00C H 0.849578 0.367453 0.342062 0.047 Uiso 1 1 calc R U . . .
H00D H 0.872564 0.394952 0.430186 0.047 Uiso 1 1 calc R U . . .
C00V C 0.83821(12) 0.63831(12) 0.37868(15) 0.0407(5) Uani 1 1 d . . . . .
H00V H 0.880711 0.645780 0.352388 0.049 Uiso 1 1 calc R U . . .
C00W C 0.50556(12) 0.44650(12) 0.61040(14) 0.0366(5) Uani 1 1 d . . . . .
H00W H 0.491291 0.402138 0.610165 0.044 Uiso 1 1 calc R U . . .
C00X C 0.79245(13) 0.68843(12) 0.38718(16) 0.0452(6) Uani 1 1 d . . . . .
H00X H 0.803797 0.730956 0.368466 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.46449(11) 0.49353(12) 0.64685(13) 0.0361(5) Uani 1 1 d . . . . .
C00Z C 0.94508(12) 0.41221(13) 0.34090(16) 0.0454(6) Uani 1 1 d . . . . .
H00G H 0.944851 0.416904 0.280582 0.054 Uiso 1 1 calc R U . . .
H00I H 0.972234 0.372908 0.355396 0.054 Uiso 1 1 calc R U . . .
O010 O 0.44261(18) 0.25917(14) 0.4125(2) 0.1270(15) Uani 1 1 d . . . . .
C011 C 0.93497(12) 0.53370(13) 0.36820(16) 0.0428(6) Uani 1 1 d . . . . .
H01A H 0.956239 0.570289 0.398964 0.051 Uiso 1 1 calc R U . . .
H01B H 0.933489 0.545599 0.309472 0.051 Uiso 1 1 calc R U . . .
C012 C 0.39838(13) 0.47543(15) 0.68817(16) 0.0481(6) Uani 1 1 d . . . . .
H01C H 0.401311 0.487254 0.746235 0.072 Uiso 1 1 calc R U . . .
H01D H 0.390735 0.428302 0.683012 0.072 Uiso 1 1 calc R U . . .
H01E H 0.360139 0.498975 0.662103 0.072 Uiso 1 1 calc R U . . .
O013 O 0.45450(17) 0.27883(12) 0.5535(2) 0.1111(12) Uani 1 1 d . . . . .
C014 C 0.97759(12) 0.47222(13) 0.38017(17) 0.0467(6) Uani 1 1 d . . . . .
H01F H 0.983950 0.464176 0.439538 0.056 Uiso 1 1 calc R U . . .
H01G H 1.023521 0.479198 0.356455 0.056 Uiso 1 1 calc R U . . .
F015 F 0.59550(15) 0.23663(15) 0.5428(3) 0.1580(17) Uani 1 1 d . . . . .
C016 C 0.77122(18) 0.76478(13) 0.83181(18) 0.0583(7) Uani 1 1 d . . . . .
H01H H 0.726916 0.778626 0.808601 0.087 Uiso 1 1 calc R U . . .
H01I H 0.791771 0.800943 0.862857 0.087 Uiso 1 1 calc R U . . .
H01J H 0.764289 0.727444 0.868298 0.087 Uiso 1 1 calc R U . . .
C017 C 0.88242(18) 0.77926(14) 0.7589(2) 0.0643(8) Uani 1 1 d . . . . .
H01K H 0.919199 0.750905 0.779749 0.097 Uiso 1 1 calc R U . . .
H01L H 0.881512 0.819717 0.790873 0.097 Uiso 1 1 calc R U . . .
H01M H 0.890732 0.789629 0.701281 0.097 Uiso 1 1 calc R U . . .
F018 F 0.5880(2) 0.21579(17) 0.4215(3) 0.196(2) Uani 1 1 d . . . . .
C019 C 0.56116(18) 0.25177(17) 0.4767(3) 0.0762(10) Uani 1 1 d . . . . .
O1 O 0.5746(6) 0.7182(6) 0.7587(5) 0.095(4) Uani 0.25 1 d . . P . .


_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
Mn01 N003 2.1035(17) . ?
Mn01 N005 2.0939(17) . ?
Mn01 N007 2.0500(17) . ?
Mn01 C00D 1.827(2) . ?
Mn01 C00N 1.807(2) . ?
Mn01 C00O 1.798(2) . ?
S002 O00A 1.4336(19) . ?
S002 O010 1.411(3) . ?
S002 O013 1.430(3) . ?
S002 C019 1.775(3) . ?
N003 C00B 1.367(3) . ?
N003 C00I 1.358(3) . ?
O004 C00D 1.141(3) . ?
N005 C00E 1.352(3) . ?
N005 C00J 1.354(3) . ?
O006 C00O 1.147(3) . ?
N007 C00F 1.283(3) . ?
N007 C00P 1.435(3) . ?
O008 C00N 1.147(3) . ?
N009 C00I 1.378(3) . ?
N009 C00M 1.480(3) . ?
N009 C011 1.475(3) . ?
C00B C00F 1.454(3) . ?
C00B C00R 1.377(3) . ?
F00C C019 1.319(4) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.372(3) . ?
C00F H00F 0.9500 . ?
N00G C00K 1.353(3) . ?
N00G C016 1.459(4) . ?
N00G C017 1.453(4) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.413(3) . ?
C00I C00V 1.406(3) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.368(3) . ?
C00K C00L 1.406(3) . ?
C00L H00L 0.9500 . ?
C00M H00A 0.9900 . ?
C00M H00B 0.9900 . ?
C00M C00U 1.510(3) . ?
C00P C00Q 1.386(3) . ?
C00P C00T 1.391(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00W 1.385(3) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.389(4) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.385(3) . ?
C00S C00Y 1.385(3) . ?
C00T H00T 0.9500 . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00U C00Z 1.518(3) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.368(4) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.391(3) . ?
C00X H00X 0.9500 . ?
C00Y C012 1.508(3) . ?
C00Z H00G 0.9900 . ?
C00Z H00I 0.9900 . ?
C00Z C014 1.521(3) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C014 1.519(4) . ?
C012 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C014 H01F 0.9900 . ?
C014 H01G 0.9900 . ?
F015 C019 1.299(5) . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
F018 C019 1.282(5) . ?

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
N005 Mn01 N003 82.95(7) . . ?
N007 Mn01 N003 78.80(7) . . ?
N007 Mn01 N005 85.30(7) . . ?
C00D Mn01 N003 98.31(8) . . ?
C00D Mn01 N005 90.01(8) . . ?
C00D Mn01 N007 174.75(8) . . ?
C00N Mn01 N003 99.42(9) . . ?
C00N Mn01 N005 177.62(9) . . ?
C00N Mn01 N007 94.87(9) . . ?
C00N Mn01 C00D 89.91(10) . . ?
C00O Mn01 N003 171.61(8) . . ?
C00O Mn01 N005 89.39(8) . . ?
C00O Mn01 N007 97.23(8) . . ?
C00O Mn01 C00D 85.06(10) . . ?
C00O Mn01 C00N 88.23(10) . . ?
O00A S002 C019 104.93(15) . . ?
O010 S002 O00A 116.66(15) . . ?
O010 S002 O013 111.5(2) . . ?
O010 S002 C019 104.5(2) . . ?
O013 S002 O00A 115.08(16) . . ?
O013 S002 C019 102.2(2) . . ?
C00B N003 Mn01 108.80(13) . . ?
C00I N003 Mn01 130.12(14) . . ?
C00I N003 C00B 117.70(18) . . ?
C00E N005 Mn01 123.48(15) . . ?
C00E N005 C00J 115.28(18) . . ?
C00J N005 Mn01 121.23(14) . . ?
C00F N007 Mn01 113.10(14) . . ?
C00F N007 C00P 118.47(18) . . ?
C00P N007 Mn01 127.70(13) . . ?
C00I N009 C00M 115.27(17) . . ?
C00I N009 C011 118.37(19) . . ?
C011 N009 C00M 110.85(18) . . ?
N003 C00B C00F 114.40(18) . . ?
N003 C00B C00R 123.9(2) . . ?
C00R C00B C00F 121.7(2) . . ?
O004 C00D Mn01 172.7(2) . . ?
N005 C00E H00E 117.8 . . ?
N005 C00E C00H 124.3(2) . . ?
C00H C00E H00E 117.8 . . ?
N007 C00F C00B 118.25(19) . . ?
N007 C00F H00F 120.9 . . ?
C00B C00F H00F 120.9 . . ?
C00K N00G C016 120.1(2) . . ?
C00K N00G C017 120.8(2) . . ?
C017 N00G C016 118.6(2) . . ?
C00E C00H H00H 119.9 . . ?
C00E C00H C00K 120.2(2) . . ?
C00K C00H H00H 119.9 . . ?
N003 C00I N009 116.87(18) . . ?
N003 C00I C00V 120.2(2) . . ?
N009 C00I C00V 123.0(2) . . ?
N005 C00J H00J 117.7 . . ?
N005 C00J C00L 124.6(2) . . ?
C00L C00J H00J 117.7 . . ?
N00G C00K C00H 122.3(2) . . ?
N00G C00K C00L 122.2(2) . . ?
C00L C00K C00H 115.5(2) . . ?
C00J C00L C00K 120.2(2) . . ?
C00J C00L H00L 119.9 . . ?
C00K C00L H00L 119.9 . . ?
N009 C00M H00A 109.5 . . ?
N009 C00M H00B 109.5 . . ?
N009 C00M C00U 110.71(18) . . ?
H00A C00M H00B 108.1 . . ?
C00U C00M H00A 109.5 . . ?
C00U C00M H00B 109.5 . . ?
O008 C00N Mn01 175.6(2) . . ?
O006 C00O Mn01 175.7(2) . . ?
C00Q C00P N007 119.52(19) . . ?
C00Q C00P C00T 119.67(19) . . ?
C00T C00P N007 120.81(19) . . ?
C00P C00Q H00Q 119.9 . . ?
C00W C00Q C00P 120.2(2) . . ?
C00W C00Q H00Q 119.9 . . ?
C00B C00R H00R 121.3 . . ?
C00B C00R C00X 117.4(2) . . ?
C00X C00R H00R 121.3 . . ?
C00T C00S H00S 119.2 . . ?
C00T C00S C00Y 121.5(2) . . ?
C00Y C00S H00S 119.2 . . ?
C00P C00T H00T 120.3 . . ?
C00S C00T C00P 119.4(2) . . ?
C00S C00T H00T 120.3 . . ?
C00M C00U H00C 109.8 . . ?
C00M C00U H00D 109.8 . . ?
C00M C00U C00Z 109.5(2) . . ?
H00C C00U H00D 108.2 . . ?
C00Z C00U H00C 109.8 . . ?
C00Z C00U H00D 109.8 . . ?
C00I C00V H00V 119.9 . . ?
C00X C00V C00I 120.3(2) . . ?
C00X C00V H00V 119.9 . . ?
C00Q C00W H00W 119.6 . . ?
C00Q C00W C00Y 120.8(2) . . ?
C00Y C00W H00W 119.6 . . ?
C00R C00X H00X 120.0 . . ?
C00V C00X C00R 119.9(2) . . ?
C00V C00X H00X 120.0 . . ?
C00S C00Y C00W 118.4(2) . . ?
C00S C00Y C012 120.2(2) . . ?
C00W C00Y C012 121.4(2) . . ?
C00U C00Z H00G 109.7 . . ?
C00U C00Z H00I 109.7 . . ?
C00U C00Z C014 109.6(2) . . ?
H00G C00Z H00I 108.2 . . ?
C014 C00Z H00G 109.7 . . ?
C014 C00Z H00I 109.7 . . ?
N009 C011 H01A 109.7 . . ?
N009 C011 H01B 109.7 . . ?
N009 C011 C014 109.7(2) . . ?
H01A C011 H01B 108.2 . . ?
C014 C011 H01A 109.7 . . ?
C014 C011 H01B 109.7 . . ?
C00Y C012 H01C 109.5 . . ?
C00Y C012 H01D 109.5 . . ?
C00Y C012 H01E 109.5 . . ?
H01C C012 H01D 109.5 . . ?
H01C C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C00Z C014 H01F 109.0 . . ?
C00Z C014 H01G 109.0 . . ?
C011 C014 C00Z 113.1(2) . . ?
C011 C014 H01F 109.0 . . ?
C011 C014 H01G 109.0 . . ?
H01F C014 H01G 107.8 . . ?
N00G C016 H01H 109.5 . . ?
N00G C016 H01I 109.5 . . ?
N00G C016 H01J 109.5 . . ?
H01H C016 H01I 109.5 . . ?
H01H C016 H01J 109.5 . . ?
H01I C016 H01J 109.5 . . ?
N00G C017 H01K 109.5 . . ?
N00G C017 H01L 109.5 . . ?
N00G C017 H01M 109.5 . . ?
H01K C017 H01L 109.5 . . ?
H01K C017 H01M 109.5 . . ?
H01L C017 H01M 109.5 . . ?
F00C C019 S002 112.1(2) . . ?
F015 C019 S002 112.1(3) . . ?
F015 C019 F00C 107.9(3) . . ?
F018 C019 S002 112.1(3) . . ?
F018 C019 F00C 108.4(4) . . ?
F018 C019 F015 103.7(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
Mn01 N003 C00B C00F -24.4(2) . . . . ?
Mn01 N003 C00B C00R 154.58(19) . . . . ?
Mn01 N003 C00I N009 31.7(3) . . . . ?
Mn01 N003 C00I C00V -147.30(17) . . . . ?
Mn01 N005 C00E C00H 178.56(16) . . . . ?
Mn01 N005 C00J C00L -178.29(16) . . . . ?
Mn01 N007 C00F C00B 10.2(2) . . . . ?
Mn01 N007 C00P C00Q -48.0(2) . . . . ?
Mn01 N007 C00P C00T 132.31(18) . . . . ?
N003 C00B C00F N007 10.5(3) . . . . ?
N003 C00B C00R C00X -0.3(3) . . . . ?
N003 C00I C00V C00X -5.2(3) . . . . ?
N005 C00E C00H C00K 0.2(3) . . . . ?
N005 C00J C00L C00K -0.8(3) . . . . ?
N007 C00P C00Q C00W -178.84(19) . . . . ?
N007 C00P C00T C00S 178.94(19) . . . . ?
N009 C00I C00V C00X 175.9(2) . . . . ?
N009 C00M C00U C00Z -60.1(2) . . . . ?
N009 C011 C014 C00Z 54.4(3) . . . . ?
O00A S002 C019 F00C 178.6(3) . . . . ?
O00A S002 C019 F015 -59.8(3) . . . . ?
O00A S002 C019 F018 56.4(4) . . . . ?
C00B N003 C00I N009 -171.63(18) . . . . ?
C00B N003 C00I C00V 9.4(3) . . . . ?
C00B C00R C00X C00V 4.8(4) . . . . ?
C00E N005 C00J C00L 0.5(3) . . . . ?
C00E C00H C00K N00G 179.2(2) . . . . ?
C00E C00H C00K C00L -0.5(3) . . . . ?
C00F N007 C00P C00Q 142.6(2) . . . . ?
C00F N007 C00P C00T -37.2(3) . . . . ?
C00F C00B C00R C00X 178.6(2) . . . . ?
N00G C00K C00L C00J -179.0(2) . . . . ?
C00H C00K C00L C00J 0.7(3) . . . . ?
C00I N003 C00B C00F 174.23(18) . . . . ?
C00I N003 C00B C00R -6.8(3) . . . . ?
C00I N009 C00M C00U -160.22(18) . . . . ?
C00I N009 C011 C014 166.0(2) . . . . ?
C00I C00V C00X C00R -2.1(4) . . . . ?
C00J N005 C00E C00H -0.2(3) . . . . ?
C00M N009 C00I N003 59.4(2) . . . . ?
C00M N009 C00I C00V -121.7(2) . . . . ?
C00M N009 C011 C014 -57.6(3) . . . . ?
C00M C00U C00Z C014 55.1(3) . . . . ?
C00P N007 C00F C00B -178.80(18) . . . . ?
C00P C00Q C00W C00Y -0.6(3) . . . . ?
C00Q C00P C00T C00S -0.8(3) . . . . ?
C00Q C00W C00Y C00S 0.1(3) . . . . ?
C00Q C00W C00Y C012 -178.4(2) . . . . ?
C00R C00B C00F N007 -168.6(2) . . . . ?
C00T C00P C00Q C00W 0.9(3) . . . . ?
C00T C00S C00Y C00W 0.0(3) . . . . ?
C00T C00S C00Y C012 178.5(2) . . . . ?
C00U C00Z C014 C011 -53.5(3) . . . . ?
C00Y C00S C00T C00P 0.4(3) . . . . ?
O010 S002 C019 F00C 55.3(4) . . . . ?
O010 S002 C019 F015 176.9(3) . . . . ?
O010 S002 C019 F018 -66.9(4) . . . . ?
C011 N009 C00I N003 -166.01(19) . . . . ?
C011 N009 C00I C00V 12.9(3) . . . . ?
C011 N009 C00M C00U 61.9(2) . . . . ?
O013 S002 C019 F00C -61.0(4) . . . . ?
O013 S002 C019 F015 60.6(3) . . . . ?
O013 S002 C019 F018 176.8(4) . . . . ?
C016 N00G C00K C00H -175.1(2) . . . . ?
C016 N00G C00K C00L 4.6(3) . . . . ?
C017 N00G C00K C00H -3.1(3) . . . . ?
C017 N00G C00K C00L 176.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
