# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_21MA041_PN6078
_database_code_depnum_ccdc_archive 'CCDC 2252968'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;

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

_chemical_formula_moiety         'C40 H34 Mn2 N4 O8, 2(C2 H3 N)'
_chemical_formula_sum            'C44 H40 Mn2 N6 O8'
_chemical_formula_weight         890.7

#----------------------------------------------------------------------------#
#                   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                   9.8533(2)
_cell_length_b                   10.0379(2)
_cell_length_c                   10.7928(3)
_cell_angle_alpha                88.126(2)
_cell_angle_beta                 76.940(2)
_cell_angle_gamma                74.520(2)
_cell_volume                     1001.71(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    23E1(8)
_cell_measurement_reflns_used    8057
_cell_measurement_theta_min      4.203
_cell_measurement_theta_max      78.526

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

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.066
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             460
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0696
0 5 -5 0.0548
0 -5 5 0.0573
4 4 -4 0.0573
-4 -4 4 0.0647
6 0 0 0.0447
-4 0 4 0.052
5 0 -3 0.0431
0 0 -7 0.0405
0 0 7 0.0339
-3 3 3 0.0301
3 -3 -3 0.0364
-5 0 -5 0.0395
5 0 5 0.034
0 -5 -4 0.0425
0 5 4 0.0369
-4 4 0 0.0379
4 -4 0 0.0503
0 3 6 0.0287
-1 -2 -7 0.0347

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
-1 -0.9992 0.0002 0.1783 -0.0381 0.0756
0.0291 4.6809 -4.6987 -0.8426 -0.0167 0.5382
0.0332 -4.6614 4.717 0.8373 0.0165 -0.5464
3.8184 3.9789 -3.5921 -0.9703 -0.233 -0.0654
-3.7807 -3.9871 3.6242 0.9707 0.2331 0.058
6.0904 0.3269 0.0479 -0.4869 -0.382 -0.7855
-4.0525 -0.0447 4.1143 0.621 0.7301 0.2851
4.6892 -0.1026 -3.1864 -0.5831 -0.6878 -0.4324
-0.0024 -0.0011 -7.0006 -0.5313 -0.7722 0.4176
0.0024 0.0011 7.0006 0.5313 0.7722 -0.4176
-2.9948 3.0015 3.0013 0.1424 0.8617 0.3829
2.9948 -3.0015 -3.0013 -0.1424 -0.8617 -0.3829
-4.9982 0.0022 -4.9991 -0.005 -0.2046 0.9555
4.9982 -0.0022 4.9991 0.005 0.2046 -0.9555
-0.0048 -4.9993 -4.0006 0.2131 -0.9789 -0.0406
0.0048 4.9993 4.0006 -0.2131 0.9789 0.0406
-3.9945 4.0014 0.0013 -0.1138 0.7077 0.7491
3.9945 -4.0014 -0.0013 0.1138 -0.7077 -0.7491
0.0041 3.0001 6.0007 0.1454 0.9845 -0.1904
-1.0031 -2 -7.0005 -0.2497 -0.9178 0.4374


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

_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.75307
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.707
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.676

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      23E1(8)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0750002
_diffrn_orient_matrix_ub_12      -0.1033264
_diffrn_orient_matrix_ub_13      0.0759347
_diffrn_orient_matrix_ub_21      -0.0693605
_diffrn_orient_matrix_ub_22      0.107591
_diffrn_orient_matrix_ub_23      0.1103136
_diffrn_orient_matrix_ub_31      -0.1315091
_diffrn_orient_matrix_ub_32      0.0559537
_diffrn_orient_matrix_ub_33      -0.0596205
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_number            12749
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.207
_diffrn_reflns_theta_max         63.686
_diffrn_reflns_theta_full        63.686
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_reflns_Friedel_coverage         0
_reflns_number_total             3210
_reflns_number_gt                2939
_reflns_threshold_expression     'I > 2σ(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    -50.00  32.00   0.50    3.50    --  -21.00  90.00 112.00  164
  2  ω     34.00  76.00   0.50    3.50    --   47.91 -90.00  -1.00   84
  3  ω    -18.00  27.00   0.50    3.50    --   47.91 -90.00  -1.00   90
  4  ω     43.00 103.00   0.50   12.00    --  112.86 -90.00  -1.00  120
  5  ω    -32.00  -6.00   0.50    3.50    --  -21.00 -57.00-180.00   52
  6  ω    -90.00 -40.00   0.50    3.50    --  -21.00 -57.00  30.00  100
  7  ω    -89.00 -64.00   0.50    3.50    --  -21.00 -57.00-180.00   50
  8  ω    -31.00  -6.00   0.50    3.50    --  -21.00 -57.00  30.00   50
  9  ω    -69.00 -13.00   0.50    3.50    --  -21.00 125.00   0.00  112
 10  ω      2.00  27.00   0.50    3.50    --   32.00  93.00  83.33   50
 11  ω     15.00  40.00   0.50    3.50    --   40.00  83.00 -81.93   50
 12  ω     15.00  40.00   0.50    3.50    --   44.00  90.00  81.00   50
 13  ω     15.00  40.00   0.50    3.50    --   44.00  90.00   3.51   50
 14  ω     15.00  40.00   0.50    3.50    --   44.00  91.00-160.41   50
 15  ω     17.00  42.00   0.50    3.50    --   44.00  87.00 -83.02   50
 16  ω     34.00  94.00   0.50    3.50    --   47.91-125.00 -30.00  120
 17  ω     93.00 125.00   0.50    3.50    --   52.00  77.00   6.50   64
 18  ω     33.00  61.00   0.50    3.50    --   52.00  77.00   6.50   56
 19  ω     34.00  75.00   0.50    3.50    --   56.00  76.00 127.08   82
 20  ω     38.00  88.00   0.50    3.50    --   60.00  76.00 -89.45  100
 21  ω     44.00  78.00   0.50    3.50    --   64.00  75.00  39.81   68
 22  ω     43.00  81.00   0.50    3.50    --   64.00  75.00 152.34   76
 23  ω     42.00  68.00   0.50    3.50    --   64.00  75.00  96.06   52
 24  ω     41.00  77.00   0.50    3.50    --   64.00  77.00-125.70   72
 25  ω     42.00  84.00   0.50    3.50    --   64.00  76.00-167.86   84
 26  ω    105.00 140.00   0.50    3.50    --   68.00  76.00 -68.21   70
 27  ω     88.00 114.00   0.50    3.50    --   68.00  68.00 105.31   52
 28  ω     46.00  86.00   0.50    3.50    --   68.00  76.00 -68.21   80
 29  ω     53.00 115.00   0.50    3.50    --   68.00  56.00 162.09  124
 30  ω     77.00 103.00   0.50    3.50    --   68.00  75.00 -35.22   52
 31  ω    101.00 139.00   0.50    3.50    --   68.00  76.00  48.53   76
 32  ω     45.00  73.00   0.50    3.50    --   68.00  77.00  -0.86   56
 33  ω     46.00  74.00   0.50    3.50    --   68.00  75.00 -35.22   56
 34  ω     51.00  78.00   0.50    3.50    --   68.00  68.00 105.31   54
 35  ω     47.00  93.00   0.50    3.50    --   68.00  76.00  48.53   92
 36  ω     67.00 104.00   0.50    3.50    --   72.00  35.00-104.38   74
 37  ω    126.00 177.00   0.50   12.00    --  104.00  70.00  69.60  102
 38  ω     84.00 122.00   0.50   12.00    --  104.00  70.00  69.60   76
 39  ω    101.00 147.00   0.50   12.00    --  112.86  61.00 -60.00   92
 40  ω    136.00 174.00   0.50   12.00    --  112.86  77.00-120.00   76
 41  ω     91.00 117.00   0.50   12.00    --  112.86  77.00-120.00   52
 42  ω     41.00 110.00   0.50   12.00    --  112.86-125.00 -60.00  138
 43  ω    131.00 158.00   0.50   12.00    --  112.86  61.00-180.00   54
 44  ω     41.00  66.00   0.50   12.00    --  112.86 -61.00-180.00   50
 45  ω    143.00 169.00   0.50   12.00    --  112.86  61.00-150.00   52
 46  ω    136.00 172.00   0.50   12.00    --  112.86  77.00 150.00   72
 47  ω     99.00 130.00   0.50   12.00    --  112.86  61.00-180.00   62
 48  ω     91.00 117.00   0.50   12.00    --  112.86  77.00  90.00   52
 49  ω     90.00 120.00   0.50   12.00    --  112.86  77.00 150.00   60
 50  ω     41.00  81.00   0.50   12.00    --  112.86 -77.00-150.00   80
 51  ω     41.00 102.00   0.50   12.00    --  112.86 -94.00  90.00  122
 52  ω    136.00 170.00   0.50   12.00    --  112.86  30.00 -90.00   68
 53  ω    102.00 127.00   0.50   12.00    --  112.86  30.00 -90.00   50
 54  ω     90.00 133.00   0.50   12.00    --  112.86  77.00 -30.00   86
 55  ω    144.00 175.00   0.50   12.00    --  112.86  77.00  90.00   62
 56  ω    102.00 132.50   0.50   12.00    --  112.86  61.00-150.00   61
;

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

_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+0.2307P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3210
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.036
_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:
 C11(H11), C9(H9), C8(H8), C14(H14), C2(H2), C12(H12), C13(H13), C17(H17),
 C3(H3), C5(H5), C4(H4)
        2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;

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


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

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.40016(3) 0.39541(3) 0.48001(3) 0.03000(11) Uani 1 1 d . . . . .
O2 O 0.54018(12) 0.47491(12) 0.37165(12) 0.0322(3) Uani 1 1 d . . . . .
O3 O 0.24250(13) 0.56457(12) 0.48512(13) 0.0363(3) Uani 1 1 d . . . . .
O1 O 0.28896(13) 0.31267(13) 0.60831(13) 0.0380(3) Uani 1 1 d . . . . .
O4 O 0.33016(14) 0.32456(13) 0.32749(13) 0.0424(3) Uani 1 1 d . . . . .
N2 N 0.68557(15) 0.18838(14) 0.38339(14) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.57004(15) 0.11986(14) 0.55737(15) 0.0316(3) Uani 1 1 d . . . . .
C7 C 0.56165(18) 0.22405(17) 0.47415(17) 0.0300(4) Uani 1 1 d . . . . .
C6 C 0.46167(19) 0.11526(18) 0.66938(18) 0.0332(4) Uani 1 1 d . . . . .
C15 C 0.72057(19) 0.26842(18) 0.27501(17) 0.0321(4) Uani 1 1 d . . . . .
C10 C 0.64661(19) 0.40914(19) 0.27415(17) 0.0328(4) Uani 1 1 d . . . . .
C1 C 0.3268(2) 0.21513(18) 0.68948(18) 0.0346(4) Uani 1 1 d . . . . .
C11 C 0.6897(2) 0.4826(2) 0.16811(19) 0.0406(5) Uani 1 1 d . . . . .
H11 H 0.643106 0.577159 0.165567 0.049 Uiso 1 1 calc R U . . .
C16 C 0.13746(19) 0.59161(18) 0.43009(19) 0.0345(4) Uani 1 1 d . . . . .
C18 C 0.2161(2) 0.3811(2) 0.29060(19) 0.0388(4) Uani 1 1 d . . . . .
C9 C 0.7005(2) 0.01931(19) 0.51739(19) 0.0373(4) Uani 1 1 d . . . . .
H9 H 0.732531 -0.063282 0.558527 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7712(2) 0.06180(19) 0.41053(19) 0.0372(5) Uani 1 1 d . . . . .
H8 H 0.862509 0.014752 0.362034 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8295(2) 0.2064(2) 0.17145(19) 0.0394(5) Uani 1 1 d . . . . .
H14 H 0.877287 0.11203 0.172836 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2262(2) 0.2066(2) 0.8025(2) 0.0422(5) Uani 1 1 d . . . . .
H2 H 0.135657 0.272224 0.819638 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7990(2) 0.4207(2) 0.0662(2) 0.0468(5) Uani 1 1 d . . . . .
H12 H 0.826552 0.473247 -0.00406 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8679(2) 0.2816(2) 0.0675(2) 0.0450(5) Uani 1 1 d . . . . .
H13 H 0.940718 0.238715 -0.002632 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0272(2) 0.7279(2) 0.4704(2) 0.0460(5) Uani 1 1 d . . . . .
H19A H 0.007005 0.739878 0.562111 0.069 Uiso 1 1 calc R U . . .
H19B H -0.061129 0.728781 0.444487 0.069 Uiso 1 1 calc R U . . .
H19C H 0.064792 0.802575 0.430361 0.069 Uiso 1 1 calc R U . . .
C17 C 0.1201(2) 0.5086(2) 0.3380(2) 0.0439(5) Uani 1 1 d . . . . .
H17 H 0.037304 0.540191 0.304495 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2559(2) 0.1054(2) 0.8888(2) 0.0474(5) Uani 1 1 d . . . . .
H3 H 0.186247 0.102638 0.963804 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4898(2) 0.0127(2) 0.7563(2) 0.0430(5) Uani 1 1 d . . . . .
H5 H 0.579572 -0.054131 0.740391 0.052 Uiso 1 1 calc R U . . .
N3 N 0.8654(3) 0.0600(2) -0.2059(2) 0.0741(6) Uani 1 1 d . . . . .
C4 C 0.3881(2) 0.0076(2) 0.8654(2) 0.0499(5) Uani 1 1 d . . . . .
H4 H 0.408352 -0.062201 0.924029 0.06 Uiso 1 1 calc R U . . .
C20 C 0.1842(3) 0.3028(2) 0.1887(2) 0.0572(6) Uani 1 1 d . . . . .
H20A H 0.26235 0.290708 0.113473 0.086 Uiso 1 1 calc R U . . .
H20B H 0.094478 0.354365 0.167593 0.086 Uiso 1 1 calc R U . . .
H20C H 0.17533 0.212983 0.21952 0.086 Uiso 1 1 calc R U . . .
C21 C 0.7694(3) 0.1527(3) -0.1840(2) 0.0571(6) Uani 1 1 d . . . . .
C22 C 0.6445(3) 0.2731(3) -0.1574(3) 0.0700(8) Uani 1 1 d . . . . .
H22A H 0.634422 0.321166 -0.235601 0.105 Uiso 1 1 calc R U . . .
H22B H 0.657852 0.334792 -0.096612 0.105 Uiso 1 1 calc R U . . .
H22C H 0.558044 0.243298 -0.122262 0.105 Uiso 1 1 calc R U . . .



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

_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 O2 1.9250(13) . ?
Mn1 O2 2.3608(12) 2_666 ?
Mn1 O3 1.9645(12) . ?
Mn1 O1 1.8795(13) . ?
Mn1 O4 2.1313(13) . ?
Mn1 C7 1.9988(17) . ?
O2 C10 1.349(2) . ?
O3 C16 1.271(2) . ?
O1 C1 1.327(2) . ?
O4 C18 1.261(2) . ?
N2 C7 1.352(2) . ?
N2 C15 1.427(2) . ?
N2 C8 1.388(2) . ?
N1 C7 1.354(2) . ?
N1 C6 1.429(2) . ?
N1 C9 1.394(2) . ?
C6 C1 1.411(3) . ?
C6 C5 1.385(3) . ?
C15 C10 1.407(3) . ?
C15 C14 1.391(3) . ?
C10 C11 1.388(3) . ?
C1 C2 1.403(3) . ?
C11 H11 0.94 . ?
C11 C12 1.382(3) . ?
C16 C19 1.507(3) . ?
C16 C17 1.385(3) . ?
C18 C17 1.404(3) . ?
C18 C20 1.507(3) . ?
C9 H9 0.94 . ?
C9 C8 1.327(3) . ?
C8 H8 0.94 . ?
C14 H14 0.94 . ?
C14 C13 1.370(3) . ?
C2 H2 0.94 . ?
C2 C3 1.375(3) . ?
C12 H12 0.94 . ?
C12 C13 1.381(3) . ?
C13 H13 0.94 . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C19 H19C 0.97 . ?
C17 H17 0.94 . ?
C3 H3 0.94 . ?
C3 C4 1.382(3) . ?
C5 H5 0.94 . ?
C5 C4 1.373(3) . ?
N3 C21 1.122(3) . ?
C4 H4 0.94 . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C20 H20C 0.97 . ?
C21 C22 1.458(3) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C22 H22C 0.97 . ?

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
O2 Mn1 O2 78.35(5) . 2_666 ?
O2 Mn1 O3 92.94(5) . . ?
O2 Mn1 O4 94.88(5) . . ?
O2 Mn1 C7 86.63(6) . . ?
O3 Mn1 O2 81.96(5) . 2_666 ?
O3 Mn1 O4 86.82(5) . . ?
O3 Mn1 C7 179.57(7) . . ?
O1 Mn1 O2 168.38(5) . . ?
O1 Mn1 O2 92.79(5) . 2_666 ?
O1 Mn1 O3 93.24(6) . . ?
O1 Mn1 O4 95.27(6) . . ?
O1 Mn1 C7 87.18(6) . . ?
O4 Mn1 O2 166.53(5) . 2_666 ?
C7 Mn1 O2 97.89(6) . 2_666 ?
C7 Mn1 O4 93.27(6) . . ?
Mn1 O2 Mn1 101.65(5) . 2_666 ?
C10 O2 Mn1 118.23(10) . 2_666 ?
C10 O2 Mn1 125.92(11) . . ?
C16 O3 Mn1 130.39(12) . . ?
C1 O1 Mn1 131.51(12) . . ?
C18 O4 Mn1 126.37(12) . . ?
C7 N2 C15 124.65(14) . . ?
C7 N2 C8 109.76(16) . . ?
C8 N2 C15 125.58(15) . . ?
C7 N1 C6 124.85(15) . . ?
C7 N1 C9 109.53(16) . . ?
C9 N1 C6 125.61(16) . . ?
N2 C7 Mn1 126.16(13) . . ?
N2 C7 N1 105.87(14) . . ?
N1 C7 Mn1 127.96(13) . . ?
C1 C6 N1 119.39(17) . . ?
C5 C6 N1 119.76(17) . . ?
C5 C6 C1 120.85(18) . . ?
C10 C15 N2 120.06(16) . . ?
C14 C15 N2 119.38(16) . . ?
C14 C15 C10 120.55(18) . . ?
O2 C10 C15 123.25(17) . . ?
O2 C10 C11 119.48(16) . . ?
C11 C10 C15 117.26(17) . . ?
O1 C1 C6 124.57(17) . . ?
O1 C1 C2 118.83(17) . . ?
C2 C1 C6 116.58(18) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.87(19) . . ?
C12 C11 H11 119.1 . . ?
O3 C16 C19 114.77(17) . . ?
O3 C16 C17 125.50(17) . . ?
C17 C16 C19 119.72(17) . . ?
O4 C18 C17 124.67(17) . . ?
O4 C18 C20 115.89(18) . . ?
C17 C18 C20 119.44(18) . . ?
N1 C9 H9 126.3 . . ?
C8 C9 N1 107.30(16) . . ?
C8 C9 H9 126.3 . . ?
N2 C8 H8 126.2 . . ?
C9 C8 N2 107.53(16) . . ?
C9 C8 H8 126.2 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.64(18) . . ?
C13 C14 H14 119.7 . . ?
C1 C2 H2 119 . . ?
C3 C2 C1 122.09(19) . . ?
C3 C2 H2 119 . . ?
C11 C12 H12 120 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120 . . ?
C14 C13 C12 119.66(19) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 C18 125.25(18) . . ?
C16 C17 H17 117.4 . . ?
C18 C17 H17 117.4 . . ?
C2 C3 H3 120 . . ?
C2 C3 C4 120.0(2) . . ?
C4 C3 H3 120 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 179.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Mn1 O2 C10 C15 -34.9(2) . . . . ?
Mn1 O2 C10 C15 97.31(17) 2_666 . . . ?
Mn1 O2 C10 C11 -80.98(18) 2_666 . . . ?
Mn1 O2 C10 C11 146.80(14) . . . . ?
Mn1 O3 C16 C19 172.70(13) . . . . ?
Mn1 O3 C16 C17 -8.5(3) . . . . ?
Mn1 O1 C1 C6 -24.1(3) . . . . ?
Mn1 O1 C1 C2 157.49(13) . . . . ?
Mn1 O4 C18 C17 5.5(3) . . . . ?
Mn1 O4 C18 C20 -174.28(14) . . . . ?
O2 Mn1 O1 C1 -73.61(15) 2_666 . . . ?
O2 Mn1 O1 C1 -33.7(3) . . . . ?
O2 C10 C11 C12 179.35(17) . . . . ?
O3 Mn1 O1 C1 -155.71(15) . . . . ?
O3 C16 C17 C18 -0.1(3) . . . . ?
O1 C1 C2 C3 177.66(17) . . . . ?
O4 Mn1 O1 C1 117.19(15) . . . . ?
O4 C18 C17 C16 1.1(4) . . . . ?
N2 C15 C10 O2 -0.9(3) . . . . ?
N2 C15 C10 C11 177.46(16) . . . . ?
N2 C15 C14 C13 -178.35(17) . . . . ?
N1 C6 C1 O1 2.8(3) . . . . ?
N1 C6 C1 C2 -178.74(16) . . . . ?
N1 C6 C5 C4 179.02(17) . . . . ?
N1 C9 C8 N2 0.0(2) . . . . ?
C7 Mn1 O1 C1 24.15(15) . . . . ?
C7 N2 C15 C10 18.4(2) . . . . ?
C7 N2 C15 C14 -162.44(16) . . . . ?
C7 N2 C8 C9 0.1(2) . . . . ?
C7 N1 C6 C1 8.9(2) . . . . ?
C7 N1 C6 C5 -171.52(16) . . . . ?
C7 N1 C9 C8 0.0(2) . . . . ?
C6 N1 C7 Mn1 -1.1(2) . . . . ?
C6 N1 C7 N2 179.57(14) . . . . ?
C6 N1 C9 C8 -179.53(16) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C6 C5 C4 C3 0.3(3) . . . . ?
C15 N2 C7 Mn1 -0.6(2) . . . . ?
C15 N2 C7 N1 178.73(14) . . . . ?
C15 N2 C8 C9 -178.74(16) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
C15 C14 C13 C12 0.9(3) . . . . ?
C10 C15 C14 C13 0.8(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C1 C6 C5 C4 -1.4(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C9 N1 C7 Mn1 179.37(12) . . . . ?
C9 N1 C7 N2 0.09(18) . . . . ?
C9 N1 C6 C1 -171.73(16) . . . . ?
C9 N1 C6 C5 7.9(3) . . . . ?
C8 N2 C7 Mn1 -179.39(12) . . . . ?
C8 N2 C7 N1 -0.09(18) . . . . ?
C8 N2 C15 C10 -162.92(16) . . . . ?
C8 N2 C15 C14 16.2(3) . . . . ?
C14 C15 C10 O2 -179.97(16) . . . . ?
C14 C15 C10 C11 -1.6(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C19 C16 C17 C18 178.72(19) . . . . ?
C5 C6 C1 O1 -176.81(17) . . . . ?
C5 C6 C1 C2 1.6(3) . . . . ?
C20 C18 C17 C16 -179.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19B O1 0.97 2.57 3.533(2) 169.7 2_566 yes


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                       SHELX HKL FILE                                       #
#----------------------------------------------------------------------------#


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_20MA104_PN5150
_database_code_depnum_ccdc_archive 'CCDC 2252970'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
_shelx_SHELXL_version_number     2018/3
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_formula_moiety         'C36 H49 Mn N2 O4'
_chemical_formula_sum            'C36 H49 Mn N2 O4'
_chemical_formula_weight         628.71
#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
# END of CIF
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_symmetry_Int_Tables_number      2
_cell_length_a                   10.2841(3)
_cell_length_b                   13.6750(5)
_cell_length_c                   14.2509(5)
_cell_angle_alpha                62.126(4)
_cell_angle_beta                 80.257(3)
_cell_angle_gamma                78.894(3)
_cell_volume                     1731.22(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11789
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.837
_cell_measurement_theta_min      2.01
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    0.42
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.9411
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
        Spherical absorption correction
        using equivalent radius and absorption coefficient.
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_density_diffrn    1.206
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       block
_exptl_crystal_F_000             672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 1 0.1065
-1 -1 -1 0.119
1 0 -1 0.1133
0 1 1 0.0748
0 -1 -1 0.0586
1 1 0 0.1144
-1 1 1 0.1119
1 -1 -1 0.0928
0 1 0 0.1224
0 -1 0 0.0503
-1 -1 1 0.0773
1 1 -1 0.1082
-10 11 0 0.0964
0 10 -11 0.11
8 -9 8 0.086
-8 9 -8 0.1108
-14 1 0 0.1178
0 -1 17 0.082
0 1 -17 0.0938
-12 -1 -12 0.0923
12 1 12 0.1146
8 -7 9 0.0876
0 -10 11 0.0741
6 -5 13 0.0791
8 1 16 0.0871

_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.133
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
0.9990 0.9991 0.9984 0.0186 0.0735 -0.0331
-0.9990 -0.9991 -0.9984 -0.0186 -0.0735 0.0331
0.9998 0.0003 -0.9992 -0.0056 -0.0036 -0.0941
-0.0003 0.9989 0.9989 -0.0134 0.0530 0.0264
0.0003 -0.9989 -0.9989 0.0134 -0.0530 -0.0264
0.9995 0.9993 -0.0003 -0.0189 0.0494 -0.0678
-0.9997 0.9988 0.9994 -0.0453 0.0325 0.0858
0.9997 -0.9988 -0.9994 0.0453 -0.0325 -0.0858
0.0001 0.9991 0.0003 -0.0509 0.0289 -0.0083
-0.0001 -0.9991 -0.0003 0.0509 -0.0289 0.0083
-0.9999 -0.9994 0.9989 0.0564 -0.0253 0.1024
0.9999 0.9994 -0.9989 -0.0564 0.0253 -0.1024
-9.9919 10.9882 0.0082 -0.8794 0.1137 0.5032
0.0063 9.9926 -10.9824 -0.9217 0.0245 -0.4642
7.9899 -8.9916 7.9825 1.0140 0.0959 -0.1236
-7.9899 8.9916 -7.9825 -1.0140 -0.0959 0.1236
-13.9905 0.9966 0.0077 -0.4985 -0.2575 0.8240
-0.0079 -1.0017 16.9765 0.6889 0.3803 0.5974
0.0079 1.0017 -16.9765 -0.6889 -0.3803 -0.5974
-11.9866 -0.9993 -11.9774 -0.7832 -0.5633 0.3059
11.9866 0.9993 11.9774 0.7832 0.5633 -0.3059
7.9897 -6.9936 8.9816 0.9497 0.1778 -0.1056
-0.0063 -9.9926 10.9824 0.9217 -0.0245 0.4642
5.9894 -4.9964 12.9777 0.9342 0.2910 0.1353
7.9875 0.9980 15.9741 0.8054 0.5778 0.0706

_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.073
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40807
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         1.623
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00 109.00   1.00   30.00    --   27.56  38.00 -30.00  137
  2  ω    -42.00  71.00   1.00   30.00    --   27.56 -77.00 -60.00  113
  3  ω    -10.00 104.00   1.00   30.00    --   27.56  57.00  60.00  114
  4  ω     39.00 122.00   1.00   30.00    --   27.56 178.00-120.00   83
  5  ω    -48.00  65.00   1.00   30.00    --   27.56 -57.00-180.00  113
  6  ω    -16.00  42.00   1.00   30.00    --   27.56  77.00-120.00   58
  7  ω    -10.00 104.00   1.00   30.00    --   27.56  57.00 150.00  114
  8  ω    -54.00  83.00   1.00   30.00    --   27.56 -38.00   0.00  137
  9  ω    -43.00  -7.00   1.00   30.00    --   27.56 127.00 -15.38   36
 10  ω    -67.00  42.00   1.00   30.00    --  -23.50  77.00 -90.00  109
 11  ω    -15.00  32.00   1.00   30.00    --  -23.50 -99.00  60.00   47
 12  ω     59.00 104.00   1.00   30.00    --   27.56  57.00-180.00   45
 13  ω    -42.00  71.00   1.00   30.00    --   27.56 -77.00-150.00  113
 14  ω    -15.00  83.00   1.00   30.00    --   27.56 -99.00 -30.00   98
 15  ω    -63.00 119.00   1.00   30.00    --   27.56   0.00-180.00  182
 16  ω    -16.00  42.00   1.00   30.00    --   27.56  77.00 -30.00   58
 17  ω    -63.00  16.00   1.00   30.00    --   27.56   0.00-150.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0320242
_diffrn_orient_matrix_ub_12      -0.0509425
_diffrn_orient_matrix_ub_13      0.037589
_diffrn_orient_matrix_ub_21      0.0204819
_diffrn_orient_matrix_ub_22      0.0289506
_diffrn_orient_matrix_ub_23      0.0241182
_diffrn_orient_matrix_ub_31      -0.0594699
_diffrn_orient_matrix_ub_32      -0.0083113
_diffrn_orient_matrix_ub_33      0.0346734
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0
_reflns_number_gt                5880
_reflns_number_total             7068
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.558
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1175P)²+2.6937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.205
_refine_ls_wR_factor_ref         0.2158
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C23(H23), C9(H9), C3(H3), C2(H2), C7(H7), C33(H33)
1.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C17(H17A,H17B,
 H17C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C12(H12A,
 H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C),
 C35(H35A,H35B,H35C), C14(H14A,H14B,H14C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#
_atom_sites_solution_primary     dual
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 0.76237(5) 0.31870(4) 0.44272(4) 0.02893(19) Uani 1 1 d . . . . .
O2 O 0.6163(2) 0.2550(2) 0.5308(2) 0.0317(5) Uani 1 1 d . . . . .
O3 O 0.6683(3) 0.3680(2) 0.3061(2) 0.0363(6) Uani 1 1 d . . . . .
O1 O 0.9199(3) 0.3787(2) 0.3773(2) 0.0380(6) Uani 1 1 d . . . . .
O4 O 0.8438(3) 0.1783(2) 0.4367(2) 0.0368(6) Uani 1 1 d . . . . .
N1 N 0.7776(3) 0.5282(2) 0.4564(2) 0.0259(6) Uani 1 1 d . . . . .
N2 N 0.6259(3) 0.4357(2) 0.5728(2) 0.0256(6) Uani 1 1 d . . . . .
C1 C 0.7205(3) 0.4333(3) 0.4949(3) 0.0269(7) Uani 1 1 d . . . . .
C8 C 1.0317(3) 0.6959(3) 0.2571(3) 0.0303(7) Uani 1 1 d . . . . .
C18 C 0.5524(3) 0.3452(3) 0.6444(3) 0.0256(7) Uani 1 1 d . . . . .
C21 C 0.4284(3) 0.1664(3) 0.7906(3) 0.0290(7) Uani 1 1 d . . . . .
H21 H 0.386298 0.10571 0.840642 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4243(3) 0.2558(3) 0.8137(3) 0.0274(7) Uani 1 1 d . . . . .
C4 C 0.8871(3) 0.5583(3) 0.3753(3) 0.0276(7) Uani 1 1 d . . . . .
C20 C 0.4909(3) 0.1620(3) 0.6984(3) 0.0289(7) Uani 1 1 d . . . . .
C5 C 0.9542(3) 0.4800(3) 0.3391(3) 0.0285(7) Uani 1 1 d . . . . .
C23 C 0.4866(3) 0.3461(3) 0.7374(3) 0.0267(7) Uani 1 1 d . . . . .
H23 H 0.484055 0.408101 0.748877 0.032 Uiso 1 1 calc R U . . .
C9 C 0.9245(3) 0.6641(3) 0.3339(3) 0.0302(7) Uani 1 1 d . . . . .
H9 H 0.877031 0.714463 0.357895 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5557(3) 0.2547(3) 0.6221(3) 0.0257(7) Uani 1 1 d . . . . .
C3 C 0.6219(4) 0.5334(3) 0.5810(3) 0.0299(7) Uani 1 1 d . . . . .
H3 H 0.56472 0.555509 0.627613 0.036 Uiso 1 1 calc R U . . .
C6 C 1.0620(3) 0.5121(3) 0.2595(3) 0.0312(7) Uani 1 1 d . . . . .
C2 C 0.7162(4) 0.5901(3) 0.5091(3) 0.0321(8) Uani 1 1 d . . . . .
H2 H 0.736503 0.658664 0.496939 0.039 Uiso 1 1 calc R U . . .
C7 C 1.0977(3) 0.6182(3) 0.2225(3) 0.0324(8) Uani 1 1 d . . . . .
H7 H 1.170011 0.638158 0.171535 0.039 Uiso 1 1 calc R U . . .
C11 C 1.0703(3) 0.8133(3) 0.2136(3) 0.0338(8) Uani 1 1 d . . . . .
C32 C 0.6851(4) 0.3146(3) 0.2517(3) 0.0360(8) Uani 1 1 d . . . . .
C24 C 0.4925(4) 0.0616(3) 0.6769(3) 0.0327(8) Uani 1 1 d . . . . .
C25 C 0.3569(3) 0.2571(3) 0.9176(3) 0.0307(7) Uani 1 1 d . . . . .
C10 C 1.1336(4) 0.4326(3) 0.2119(3) 0.0370(8) Uani 1 1 d . . . . .
C27 C 0.4190(4) 0.0978(3) 0.5781(3) 0.0425(9) Uani 1 1 d . . . . .
H27A H 0.328598 0.127488 0.589899 0.064 Uiso 1 1 calc R U . . .
H27B H 0.419876 0.034613 0.565532 0.064 Uiso 1 1 calc R U . . .
H27C H 0.462467 0.154097 0.517269 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2359(4) 0.3471(4) 0.8931(3) 0.0427(9) Uani 1 1 d . . . . .
H30A H 0.171305 0.328291 0.864911 0.064 Uiso 1 1 calc R U . . .
H30B H 0.263138 0.417724 0.841666 0.064 Uiso 1 1 calc R U . . .
H30C H 0.197353 0.351702 0.957377 0.064 Uiso 1 1 calc R U . . .
C29 C 0.3120(4) 0.1441(4) 0.9986(3) 0.0413(9) Uani 1 1 d . . . . .
H29A H 0.272884 0.148052 1.063028 0.062 Uiso 1 1 calc R U . . .
H29B H 0.387409 0.087139 1.013975 0.062 Uiso 1 1 calc R U . . .
H29C H 0.247471 0.126417 0.969296 0.062 Uiso 1 1 calc R U . . .
C17 C 1.1062(4) 0.8293(3) 0.3050(4) 0.0436(9) Uani 1 1 d . . . . .
H17A H 1.180517 0.775409 0.336986 0.065 Uiso 1 1 calc R U . . .
H17B H 1.031374 0.819452 0.357483 0.065 Uiso 1 1 calc R U . . .
H17C H 1.129403 0.903142 0.277784 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4227(4) -0.0311(3) 0.7711(3) 0.0435(9) Uani 1 1 d . . . . .
H28A H 0.464453 -0.053342 0.834708 0.065 Uiso 1 1 calc R U . . .
H28B H 0.429356 -0.093978 0.756898 0.065 Uiso 1 1 calc R U . . .
H28C H 0.330637 -0.003815 0.780668 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6361(4) 0.0094(3) 0.6606(4) 0.0419(9) Uani 1 1 d . . . . .
H26A H 0.683576 0.064692 0.601965 0.063 Uiso 1 1 calc R U . . .
H26B H 0.634273 -0.051739 0.645556 0.063 Uiso 1 1 calc R U . . .
H26C H 0.679768 -0.017087 0.724165 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4558(4) 0.2837(3) 0.9699(3) 0.0375(8) Uani 1 1 d . . . . .
H31A H 0.480269 0.356725 0.923421 0.056 Uiso 1 1 calc R U . . .
H31B H 0.533877 0.229473 0.98223 0.056 Uiso 1 1 calc R U . . .
H31C H 0.414874 0.281385 1.036477 0.056 Uiso 1 1 calc R U . . .
C34 C 0.8382(4) 0.1512(3) 0.3631(4) 0.0418(9) Uani 1 1 d . . . . .
C12 C 1.1975(4) 0.3240(4) 0.2984(4) 0.0497(11) Uani 1 1 d . . . . .
H12A H 1.266213 0.339757 0.325343 0.075 Uiso 1 1 calc R U . . .
H12B H 1.23521 0.273529 0.268641 0.075 Uiso 1 1 calc R U . . .
H12C H 1.131049 0.290547 0.355477 0.075 Uiso 1 1 calc R U . . .
C33 C 0.7660(4) 0.2128(4) 0.2757(4) 0.0433(10) Uani 1 1 d . . . . .
H33 H 0.771689 0.183387 0.227834 0.052 Uiso 1 1 calc R U . . .
C15 C 1.1910(5) 0.8339(4) 0.1305(4) 0.0512(11) Uani 1 1 d . . . . .
H15A H 1.210222 0.908703 0.104827 0.077 Uiso 1 1 calc R U . . .
H15B H 1.171898 0.824065 0.072021 0.077 Uiso 1 1 calc R U . . .
H15C H 1.266641 0.781975 0.162476 0.077 Uiso 1 1 calc R U . . .
C16 C 0.9533(4) 0.9006(3) 0.1626(4) 0.0504(11) Uani 1 1 d . . . . .
H16A H 0.878728 0.892028 0.215213 0.076 Uiso 1 1 calc R U . . .
H16B H 0.929342 0.890761 0.105609 0.076 Uiso 1 1 calc R U . . .
H16C H 0.978281 0.973903 0.13497 0.076 Uiso 1 1 calc R U . . .
C13 C 1.0336(4) 0.4067(4) 0.1614(4) 0.0475(10) Uani 1 1 d . . . . .
H13A H 0.966494 0.368681 0.215283 0.071 Uiso 1 1 calc R U . . .
H13B H 1.078781 0.360009 0.129159 0.071 Uiso 1 1 calc R U . . .
H13C H 0.992683 0.474989 0.107958 0.071 Uiso 1 1 calc R U . . .
C35 C 0.6069(5) 0.3654(5) 0.1559(4) 0.0575(12) Uani 1 1 d . . . . .
H35A H 0.627572 0.319695 0.119414 0.086 Uiso 1 1 calc R U . . .
H35B H 0.62971 0.438813 0.108716 0.086 Uiso 1 1 calc R U . . .
H35C H 0.513496 0.37008 0.178529 0.086 Uiso 1 1 calc R U . . .
C14 C 1.2422(5) 0.4867(4) 0.1248(4) 0.0604(14) Uani 1 1 d . . . . .
H14A H 1.203341 0.553912 0.068864 0.091 Uiso 1 1 calc R U . . .
H14B H 1.285069 0.435996 0.096531 0.091 Uiso 1 1 calc R U . . .
H14C H 1.306584 0.504247 0.154301 0.091 Uiso 1 1 calc R U . . .
C36 C 0.9179(6) 0.0415(5) 0.3775(6) 0.0787(19) Uani 1 1 d . . . . .
H36A H 0.901652 0.024053 0.322942 0.118 Uiso 1 1 calc R U . . .
H36B H 0.892078 -0.016132 0.446219 0.118 Uiso 1 1 calc R U . . .
H36C H 1.010913 0.046444 0.37247 0.118 Uiso 1 1 calc R U . . .


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
_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 O2 1.853(2) . ?
Mn1 O3 2.083(3) . ?
Mn1 O1 1.858(3) . ?
Mn1 O4 1.976(2) . ?
Mn1 C1 1.979(3) . ?
O2 C19 1.343(4) . ?
O3 C32 1.266(4) . ?
O1 C5 1.326(4) . ?
O4 C34 1.277(5) . ?
N1 C1 1.359(4) . ?
N1 C4 1.438(4) . ?
N1 C2 1.381(4) . ?
N2 C1 1.355(4) . ?
N2 C18 1.437(4) . ?
N2 C3 1.388(4) . ?
C8 C9 1.390(5) . ?
C8 C7 1.391(5) . ?
C8 C11 1.533(5) . ?
C18 C23 1.387(5) . ?
C18 C19 1.407(4) . ?
C21 H21 0.93 . ?
C21 C22 1.398(5) . ?
C21 C20 1.384(5) . ?
C22 C23 1.390(5) . ?
C22 C25 1.532(5) . ?
C4 C5 1.414(5) . ?
C4 C9 1.388(5) . ?
C20 C19 1.424(5) . ?
C20 C24 1.537(5) . ?
C5 C6 1.417(5) . ?
C23 H23 0.93 . ?
C9 H9 0.93 . ?
C3 H3 0.93 . ?
C3 C2 1.342(5) . ?
C6 C7 1.393(5) . ?
C6 C10 1.547(5) . ?
C2 H2 0.93 . ?
C7 H7 0.93 . ?
C11 C17 1.530(6) . ?
C11 C15 1.533(5) . ?
C11 C16 1.527(5) . ?
C32 C33 1.396(6) . ?
C32 C35 1.504(6) . ?
C24 C27 1.537(5) . ?
C24 C28 1.535(5) . ?
C24 C26 1.541(5) . ?
C25 C30 1.530(5) . ?
C25 C29 1.536(5) . ?
C25 C31 1.540(5) . ?
C10 C12 1.531(6) . ?
C10 C13 1.527(6) . ?
C10 C14 1.525(5) . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C34 C33 1.380(6) . ?
C34 C36 1.504(6) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C33 H33 0.93 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?

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
O2 Mn1 O3 91.96(11) . . ?
O2 Mn1 O1 169.49(12) . . ?
O2 Mn1 O4 92.70(11) . . ?
O2 Mn1 C1 87.33(12) . . ?
O1 Mn1 O3 98.35(12) . . ?
O1 Mn1 O4 89.31(11) . . ?
O1 Mn1 C1 87.04(12) . . ?
O4 Mn1 O3 90.16(11) . . ?
O4 Mn1 C1 158.56(13) . . ?
C1 Mn1 O3 111.27(12) . . ?
C19 O2 Mn1 132.6(2) . . ?
C32 O3 Mn1 124.7(3) . . ?
C5 O1 Mn1 133.2(2) . . ?
C34 O4 Mn1 127.1(3) . . ?
C1 N1 C4 125.4(3) . . ?
C1 N1 C2 109.5(3) . . ?
C2 N1 C4 125.2(3) . . ?
C1 N2 C18 125.1(3) . . ?
C1 N2 C3 109.6(3) . . ?
C3 N2 C18 124.9(3) . . ?
N1 C1 Mn1 126.6(2) . . ?
N2 C1 Mn1 127.2(2) . . ?
N2 C1 N1 106.1(3) . . ?
C9 C8 C7 117.1(3) . . ?
C9 C8 C11 119.6(3) . . ?
C7 C8 C11 123.3(3) . . ?
C23 C18 N2 118.8(3) . . ?
C23 C18 C19 121.6(3) . . ?
C19 C18 N2 119.4(3) . . ?
C22 C21 H21 117.8 . . ?
C20 C21 H21 117.8 . . ?
C20 C21 C22 124.5(3) . . ?
C21 C22 C25 123.3(3) . . ?
C23 C22 C21 116.9(3) . . ?
C23 C22 C25 119.8(3) . . ?
C5 C4 N1 119.5(3) . . ?
C9 C4 N1 119.1(3) . . ?
C9 C4 C5 121.4(3) . . ?
C21 C20 C19 117.7(3) . . ?
C21 C20 C24 122.4(3) . . ?
C19 C20 C24 119.9(3) . . ?
O1 C5 C4 122.4(3) . . ?
O1 C5 C6 119.5(3) . . ?
C4 C5 C6 118.1(3) . . ?
C18 C23 C22 120.9(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C8 C9 H9 119.4 . . ?
C4 C9 C8 121.1(3) . . ?
C4 C9 H9 119.4 . . ?
O2 C19 C18 121.7(3) . . ?
O2 C19 C20 119.9(3) . . ?
C18 C19 C20 118.4(3) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.1(3) . . ?
C2 C3 H3 126.5 . . ?
C5 C6 C10 120.3(3) . . ?
C7 C6 C5 118.3(3) . . ?
C7 C6 C10 121.3(3) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.7(3) . . ?
C3 C2 H2 126.2 . . ?
C8 C7 C6 124.0(3) . . ?
C8 C7 H7 118 . . ?
C6 C7 H7 118 . . ?
C8 C11 C15 112.6(3) . . ?
C17 C11 C8 109.6(3) . . ?
C17 C11 C15 107.3(3) . . ?
C16 C11 C8 109.8(3) . . ?
C16 C11 C17 108.8(3) . . ?
C16 C11 C15 108.6(4) . . ?
O3 C32 C33 125.2(4) . . ?
O3 C32 C35 115.8(4) . . ?
C33 C32 C35 119.0(4) . . ?
C20 C24 C26 111.2(3) . . ?
C27 C24 C20 110.0(3) . . ?
C27 C24 C26 109.9(3) . . ?
C28 C24 C20 111.4(3) . . ?
C28 C24 C27 107.6(3) . . ?
C28 C24 C26 106.6(3) . . ?
C22 C25 C29 112.3(3) . . ?
C22 C25 C31 109.4(3) . . ?
C30 C25 C22 109.4(3) . . ?
C30 C25 C29 109.1(3) . . ?
C30 C25 C31 109.1(3) . . ?
C29 C25 C31 107.5(3) . . ?
C12 C10 C6 110.7(3) . . ?
C13 C10 C6 109.5(3) . . ?
C13 C10 C12 109.6(4) . . ?
C14 C10 C6 110.9(3) . . ?
C14 C10 C12 108.4(4) . . ?
C14 C10 C13 107.6(4) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C34 C33 125.7(4) . . ?
O4 C34 C36 114.8(4) . . ?
C33 C34 C36 119.5(4) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C33 H33 116.6 . . ?
C34 C33 C32 126.8(4) . . ?
C34 C33 H33 116.6 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Mn1 O2 C19 C18 31.3(5) . . . . ?
Mn1 O2 C19 C20 -149.7(3) . . . . ?
Mn1 O3 C32 C33 2.0(5) . . . . ?
Mn1 O3 C32 C35 179.9(3) . . . . ?
Mn1 O1 C5 C4 24.1(5) . . . . ?
Mn1 O1 C5 C6 -156.1(3) . . . . ?
Mn1 O4 C34 C33 -4.4(6) . . . . ?
Mn1 O4 C34 C36 176.2(4) . . . . ?
O2 Mn1 O1 C5 -86.1(7) . . . . ?
O3 Mn1 O2 C19 -138.5(3) . . . . ?
O3 Mn1 O1 C5 82.7(3) . . . . ?
O3 C32 C33 C34 1.9(7) . . . . ?
O1 Mn1 O2 C19 30.3(8) . . . . ?
O1 C5 C6 C7 -178.6(3) . . . . ?
O1 C5 C6 C10 4.0(5) . . . . ?
O4 Mn1 O2 C19 131.2(3) . . . . ?
O4 Mn1 O1 C5 172.7(3) . . . . ?
O4 C34 C33 C32 -0.7(7) . . . . ?
N1 C4 C5 O1 0.1(5) . . . . ?
N1 C4 C5 C6 -179.7(3) . . . . ?
N1 C4 C9 C8 178.5(3) . . . . ?
N2 C18 C23 C22 -174.2(3) . . . . ?
N2 C18 C19 O2 -5.9(5) . . . . ?
N2 C18 C19 C20 175.1(3) . . . . ?
N2 C3 C2 N1 0.3(4) . . . . ?
C1 Mn1 O2 C19 -27.3(3) . . . . ?
C1 Mn1 O1 C5 -28.4(3) . . . . ?
C1 N1 C4 C5 -8.0(5) . . . . ?
C1 N1 C4 C9 171.9(3) . . . . ?
C1 N1 C2 C3 0.6(4) . . . . ?
C1 N2 C18 C23 162.4(3) . . . . ?
C1 N2 C18 C19 -13.8(5) . . . . ?
C1 N2 C3 C2 -1.0(4) . . . . ?
C18 N2 C1 Mn1 11.0(5) . . . . ?
C18 N2 C1 N1 -171.6(3) . . . . ?
C18 N2 C3 C2 171.9(3) . . . . ?
C21 C22 C23 C18 -1.7(5) . . . . ?
C21 C22 C25 C30 -113.5(4) . . . . ?
C21 C22 C25 C29 7.7(5) . . . . ?
C21 C22 C25 C31 127.0(4) . . . . ?
C21 C20 C19 O2 -179.1(3) . . . . ?
C21 C20 C19 C18 -0.1(5) . . . . ?
C21 C20 C24 C27 116.9(4) . . . . ?
C21 C20 C24 C28 -2.4(5) . . . . ?
C21 C20 C24 C26 -121.2(4) . . . . ?
C22 C21 C20 C19 0.2(5) . . . . ?
C22 C21 C20 C24 -180.0(3) . . . . ?
C4 N1 C1 Mn1 -5.2(5) . . . . ?
C4 N1 C1 N2 177.4(3) . . . . ?
C4 N1 C2 C3 -178.0(3) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C4 C5 C6 C10 -176.2(3) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C20 C21 C22 C25 -178.6(3) . . . . ?
C5 C4 C9 C8 -1.6(5) . . . . ?
C5 C6 C7 C8 -1.7(6) . . . . ?
C5 C6 C10 C12 -61.9(5) . . . . ?
C5 C6 C10 C13 59.1(5) . . . . ?
C5 C6 C10 C14 177.7(4) . . . . ?
C23 C18 C19 O2 178.1(3) . . . . ?
C23 C18 C19 C20 -0.9(5) . . . . ?
C23 C22 C25 C30 67.2(4) . . . . ?
C23 C22 C25 C29 -171.5(3) . . . . ?
C23 C22 C25 C31 -52.3(4) . . . . ?
C9 C8 C7 C6 0.5(6) . . . . ?
C9 C8 C11 C17 60.1(4) . . . . ?
C9 C8 C11 C15 179.5(4) . . . . ?
C9 C8 C11 C16 -59.3(5) . . . . ?
C9 C4 C5 O1 -179.8(3) . . . . ?
C9 C4 C5 C6 0.4(5) . . . . ?
C19 C18 C23 C22 1.9(5) . . . . ?
C19 C20 C24 C27 -63.3(4) . . . . ?
C19 C20 C24 C28 177.4(3) . . . . ?
C19 C20 C24 C26 58.6(4) . . . . ?
C3 N2 C1 Mn1 -176.1(3) . . . . ?
C3 N2 C1 N1 1.4(4) . . . . ?
C3 N2 C18 C23 -9.5(5) . . . . ?
C3 N2 C18 C19 174.4(3) . . . . ?
C2 N1 C1 Mn1 176.3(3) . . . . ?
C2 N1 C1 N2 -1.2(4) . . . . ?
C2 N1 C4 C5 170.4(3) . . . . ?
C2 N1 C4 C9 -9.8(5) . . . . ?
C7 C8 C9 C4 1.2(5) . . . . ?
C7 C8 C11 C17 -120.8(4) . . . . ?
C7 C8 C11 C15 -1.4(5) . . . . ?
C7 C8 C11 C16 119.7(4) . . . . ?
C7 C6 C10 C12 120.8(4) . . . . ?
C7 C6 C10 C13 -118.2(4) . . . . ?
C7 C6 C10 C14 0.4(5) . . . . ?
C11 C8 C9 C4 -179.7(3) . . . . ?
C11 C8 C7 C6 -178.5(3) . . . . ?
C24 C20 C19 O2 1.0(5) . . . . ?
C24 C20 C19 C18 -179.9(3) . . . . ?
C25 C22 C23 C18 177.6(3) . . . . ?
C10 C6 C7 C8 175.7(4) . . . . ?
C35 C32 C33 C34 -176.0(4) . . . . ?
C36 C34 C33 C32 178.6(5) . . . . ?

#----------------------------------------------------------------------------#
#                               SOLVENT MASK                                 #
#----------------------------------------------------------------------------#
_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 -0.002 0.202 0.092 50.5 0.0 ?
2 0.002 0.798 -0.092 50.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
#----------------------------------------------------------------------------#
#                               SHELX RES FILE                               #
#----------------------------------------------------------------------------#
#----------------------------------------------------------------------------#
#                               SHELX HKL FILE                               #
#----------------------------------------------------------------------------#
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.260
_oxdiff_exptl_absorpt_empirical_full_min 0.807
#----------------------------------------------------------------------------#
#                              VALIDATION FORM                               #
#----------------------------------------------------------------------------#
# start Validation Reply Form
_vrf_PLAT094_20MA104_PN5150      
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.49 Report
RESPONSE: Large residual densities are due systematic errors along the a axis.
These erros are associated with unresolved comensurate twining/modulation.
;
_vrf_PLAT097_20MA104_PN5150      
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.56 eA-3  
RESPONSE: Large residual densities are due systematic errors along the a axis.
These erros are associated with unresolved comensurate twining/modulation.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_20MA105_PN5144
_database_code_depnum_ccdc_archive 'CCDC 2252969'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;

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

_chemical_formula_moiety         'C36 H50 Mn N3 O4'
_chemical_formula_sum            'C36 H50 Mn N3 O4'
_chemical_formula_weight         643.73

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.41996(13)
_cell_length_b                   11.69669(11)
_cell_length_c                   18.63705(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.1747(8)
_cell_angle_gamma                90
_cell_volume                     3543.05(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    14091
_cell_measurement_theta_min      2.048
_cell_measurement_theta_max      27.909

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

_exptl_crystal_description       block
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_primary    red
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.234
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1494
0 0 1 0.1247
-1 -1 -1 0.1333
1 1 1 0.1465
-1 0 1 0.1315
1 0 -1 0.1524
1 -1 -1 0.1003
-1 1 1 0.1333
-1 -1 0 0.1324
1 1 0 0.1407
0 -1 0 0.1116
0 1 0 0.1234
-1 0 0 0.1093
1 0 0 0.1385
1 -1 1 0.1543
-1 1 -1 0.1099
0 -1 1 0.1273
0 1 -1 0.1392
-1 0 -1 0.1182
1 0 1 0.1487
-1 -1 1 0.1254
1 1 -1 0.1438
0 -1 -1 0.1136
0 1 1 0.1364

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
-0.0000 0.0000 -1.0000 0.0111 0.0368 0.0014
0.0000 -0.0000 1.0000 -0.0111 -0.0368 -0.0014
-1.0000 -1.0000 -1.0000 -0.0067 0.0458 0.0734
1.0000 1.0000 1.0000 0.0067 -0.0458 -0.0734
-1.0000 -0.0000 1.0000 0.0166 -0.0399 0.0322
1.0000 0.0000 -1.0000 -0.0166 0.0399 -0.0322
1.0000 -1.0000 -1.0000 -0.0619 0.0521 0.0061
-1.0000 1.0000 1.0000 0.0619 -0.0521 -0.0061
-1.0000 -1.0000 0.0000 -0.0177 0.0090 0.0720
1.0000 1.0000 -0.0000 0.0177 -0.0090 -0.0720
0.0000 -1.0000 0.0000 -0.0454 0.0122 0.0384
-0.0000 1.0000 -0.0000 0.0454 -0.0122 -0.0384
-1.0000 -0.0000 -0.0000 0.0276 -0.0031 0.0336
1.0000 0.0000 0.0000 -0.0276 0.0031 -0.0336
1.0000 -1.0000 1.0000 -0.0840 -0.0215 0.0033
-1.0000 1.0000 -1.0000 0.0840 0.0215 -0.0033
0.0000 -1.0000 1.0000 -0.0564 -0.0247 0.0370
-0.0000 1.0000 -1.0000 0.0564 0.0247 -0.0370
-1.0000 -0.0000 -1.0000 0.0387 0.0337 0.0350
1.0000 0.0000 1.0000 -0.0387 -0.0337 -0.0350
-1.0000 -1.0000 1.0000 -0.0288 -0.0278 0.0706
1.0000 1.0000 -1.0000 0.0288 0.0278 -0.0706
-0.0000 -1.0000 -1.0000 -0.0343 0.0490 0.0398
0.0000 1.0000 1.0000 0.0343 -0.0490 -0.0398


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

_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.89153
_exptl_absorpt_correction_T_max  1
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.172
_oxdiff_exptl_absorpt_empirical_full_min 0.807

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (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                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0965
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0276199
_diffrn_orient_matrix_ub_12      0.0453612
_diffrn_orient_matrix_ub_13      -0.0110619
_diffrn_orient_matrix_ub_21      0.0031105
_diffrn_orient_matrix_ub_22      -0.0121536
_diffrn_orient_matrix_ub_23      -0.0368049
_diffrn_orient_matrix_ub_31      -0.0336348
_diffrn_orient_matrix_ub_32      -0.0383629
_diffrn_orient_matrix_ub_33      -0.0014068
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_number            30799
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         28.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.919
_reflns_Friedel_coverage         0
_reflns_number_total             7983
_reflns_number_gt                6622
_reflns_threshold_expression     'I > 2σ(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    -16.00  42.00   1.00   30.00    --   27.56  77.00-120.00   58
  2  ω    -16.00  42.00   1.00   30.00    --   27.56  77.00-180.00   58
  3  ω    -48.00  65.00   1.00   30.00    --   27.56 -57.00-120.00  113
  4  ω    -28.00 109.00   1.00   30.00    --   27.56  38.00  60.00  137
  5  ω    -48.00  58.00   1.00   30.00    --   27.56 -57.00 -30.00  106
  6  ω    -48.00  65.00   1.00   30.00    --   27.56 -57.00  60.00  113
;

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

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+1.1770P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7983
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.043

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


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

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 0 '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 0.006 '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'

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 0.60176(2) 0.25359(2) 0.46508(2) 0.02473(8) Uani 1 1 d . . . . .
O4 O 0.60055(6) 0.41732(9) 0.43559(6) 0.0298(2) Uani 1 1 d . . . . .
O3 O 0.62735(6) 0.21141(9) 0.36375(6) 0.0294(2) Uani 1 1 d . . . . .
O1 O 0.71311(6) 0.26179(10) 0.50178(6) 0.0330(3) Uani 1 1 d . . . . .
O2 O 0.48840(6) 0.23996(10) 0.43913(6) 0.0311(3) Uani 1 1 d . . . . .
N1 N 0.65032(7) 0.10214(10) 0.59247(6) 0.0209(2) Uani 1 1 d . . . . .
N3 N 0.54150(7) 0.04711(10) 0.62826(6) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.62315(7) 0.04036(11) 0.64379(6) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.58904(8) 0.14747(12) 0.54377(7) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.51702(8) 0.11074(12) 0.56729(7) 0.0211(3) Uani 1 1 d . . . . .
C18 C 0.43342(8) 0.14019(12) 0.53465(8) 0.0219(3) Uani 1 1 d . . . . .
C4 C 0.73714(8) 0.12186(12) 0.59650(7) 0.0217(3) Uani 1 1 d . . . . .
C19 C 0.36320(8) 0.10762(13) 0.56523(8) 0.0239(3) Uani 1 1 d . . . . .
H19 H 0.369531 0.061211 0.606162 0.029 Uiso 1 1 calc R U . . .
C21 C 0.27844(9) 0.21044(13) 0.47359(8) 0.0252(3) Uani 1 1 d . . . . .
H21 H 0.22616 0.23452 0.453506 0.03 Uiso 1 1 calc R U . . .
C20 C 0.28537(8) 0.14280(12) 0.53603(8) 0.0234(3) Uani 1 1 d . . . . .
C5 C 0.76364(8) 0.20431(13) 0.55096(8) 0.0235(3) Uani 1 1 d . . . . .
C22 C 0.34448(9) 0.24396(12) 0.43965(8) 0.0246(3) Uani 1 1 d . . . . .
C9 C 0.79036(8) 0.06344(13) 0.64897(8) 0.0240(3) Uani 1 1 d . . . . .
H9 H 0.769816 0.008353 0.677607 0.029 Uiso 1 1 calc R U . . .
C7 C 0.90073(9) 0.16964(13) 0.61228(8) 0.0259(3) Uani 1 1 d . . . . .
H7 H 0.956726 0.185823 0.61784 0.031 Uiso 1 1 calc R U . . .
C8 C 0.87365(8) 0.08736(13) 0.65846(8) 0.0251(3) Uani 1 1 d . . . . .
C23 C 0.42445(8) 0.20807(13) 0.47119(8) 0.0238(3) Uani 1 1 d . . . . .
C25 C 0.33239(9) 0.32078(14) 0.37197(8) 0.0298(3) Uani 1 1 d . . . . .
C6 C 0.84985(9) 0.22830(13) 0.55909(8) 0.0241(3) Uani 1 1 d . . . . .
C24 C 0.20929(8) 0.11504(13) 0.57226(8) 0.0256(3) Uani 1 1 d . . . . .
C11 C 0.93513(9) 0.02649(15) 0.71550(8) 0.0317(4) Uani 1 1 d . . . . .
C34 C 0.62563(10) 0.46028(14) 0.38021(8) 0.0311(3) Uani 1 1 d . . . . .
C3 C 0.49604(9) -0.00550(15) 0.68196(8) 0.0315(4) Uani 1 1 d . . . . .
H3A H 0.533909 -0.043538 0.718216 0.047 Uiso 1 1 calc R U . . .
H3B H 0.457459 -0.060005 0.658402 0.047 Uiso 1 1 calc R U . . .
H3C H 0.467001 0.052616 0.704434 0.047 Uiso 1 1 calc R U . . .
C10 C 0.88298(9) 0.31644(13) 0.50952(9) 0.0288(3) Uani 1 1 d . . . . .
C32 C 0.65234(10) 0.27899(14) 0.31834(8) 0.0310(3) Uani 1 1 d . . . . .
C30 C 0.36677(11) 0.26260(16) 0.30855(9) 0.0384(4) Uani 1 1 d . . . . .
H30A H 0.425234 0.253642 0.320543 0.058 Uiso 1 1 calc R U . . .
H30B H 0.354879 0.308972 0.265848 0.058 Uiso 1 1 calc R U . . .
H30C H 0.341626 0.188885 0.29971 0.058 Uiso 1 1 calc R U . . .
C29 C 0.24084(10) 0.34451(17) 0.34607(9) 0.0394(4) Uani 1 1 d . . . . .
H29A H 0.212705 0.273581 0.334197 0.059 Uiso 1 1 calc R U . . .
H29B H 0.235547 0.392618 0.303933 0.059 Uiso 1 1 calc R U . . .
H29C H 0.217093 0.382149 0.383921 0.059 Uiso 1 1 calc R U . . .
C33 C 0.65364(11) 0.39794(15) 0.32482(9) 0.0353(4) Uani 1 1 d . . . . .
H33 H 0.675035 0.43912 0.289109 0.042 Uiso 1 1 calc R U . . .
C28 C 0.13817(9) 0.07501(15) 0.51548(9) 0.0334(4) Uani 1 1 d . . . . .
H28A H 0.12382 0.134802 0.480692 0.05 Uiso 1 1 calc R U . . .
H28B H 0.091397 0.056855 0.538942 0.05 Uiso 1 1 calc R U . . .
H28C H 0.154767 0.00831 0.491265 0.05 Uiso 1 1 calc R U . . .
C27 C 0.18339(10) 0.22377(15) 0.60935(9) 0.0346(4) Uani 1 1 d . . . . .
H27A H 0.227383 0.248005 0.64569 0.052 Uiso 1 1 calc R U . . .
H27B H 0.135357 0.208063 0.631641 0.052 Uiso 1 1 calc R U . . .
H27C H 0.171259 0.283186 0.573911 0.052 Uiso 1 1 calc R U . . .
C14 C 0.97683(9) 0.32882(16) 0.52619(10) 0.0393(4) Uani 1 1 d . . . . .
H14A H 0.991541 0.356272 0.574854 0.059 Uiso 1 1 calc R U . . .
H14B H 0.995456 0.382097 0.492875 0.059 Uiso 1 1 calc R U . . .
H14C H 1.002179 0.255816 0.521282 0.059 Uiso 1 1 calc R U . . .
C26 C 0.22728(10) 0.02120(15) 0.62938(9) 0.0365(4) Uani 1 1 d . . . . .
H26A H 0.24582 -0.046305 0.607266 0.055 Uiso 1 1 calc R U . . .
H26B H 0.178094 0.004106 0.649636 0.055 Uiso 1 1 calc R U . . .
H26C H 0.269245 0.046859 0.667116 0.055 Uiso 1 1 calc R U . . .
C13 C 0.86364(11) 0.27785(17) 0.43014(10) 0.0414(4) Uani 1 1 d . . . . .
H13A H 0.889386 0.205383 0.42437 0.062 Uiso 1 1 calc R U . . .
H13B H 0.884279 0.333486 0.399403 0.062 Uiso 1 1 calc R U . . .
H13C H 0.805187 0.270563 0.417034 0.062 Uiso 1 1 calc R U . . .
C31 C 0.37506(11) 0.43629(15) 0.38922(10) 0.0423(4) Uani 1 1 d . . . . .
H31A H 0.351912 0.473047 0.427718 0.063 Uiso 1 1 calc R U . . .
H31B H 0.367109 0.483878 0.346835 0.063 Uiso 1 1 calc R U . . .
H31C H 0.432858 0.424202 0.403908 0.063 Uiso 1 1 calc R U . . .
C17 C 0.89229(11) -0.04460(18) 0.76754(10) 0.0455(5) Uani 1 1 d . . . . .
H17A H 0.856264 0.00351 0.790497 0.068 Uiso 1 1 calc R U . . .
H17B H 0.93275 -0.077934 0.803766 0.068 Uiso 1 1 calc R U . . .
H17C H 0.860859 -0.104176 0.741154 0.068 Uiso 1 1 calc R U . . .
C12 C 0.84555(11) 0.43436(15) 0.51927(12) 0.0481(5) Uani 1 1 d . . . . .
H12A H 0.786736 0.429863 0.508103 0.072 Uiso 1 1 calc R U . . .
H12B H 0.866129 0.48808 0.487282 0.072 Uiso 1 1 calc R U . . .
H12C H 0.860326 0.459058 0.568519 0.072 Uiso 1 1 calc R U . . .
C36 C 0.62194(14) 0.58893(16) 0.37656(11) 0.0536(5) Uani 1 1 d . . . . .
H36A H 0.56595 0.613579 0.375012 0.08 Uiso 1 1 calc R U . . .
H36B H 0.64274 0.614633 0.333736 0.08 Uiso 1 1 calc R U . . .
H36C H 0.654782 0.620536 0.41862 0.08 Uiso 1 1 calc R U . . .
C35 C 0.68071(15) 0.22395(18) 0.25354(11) 0.0539(5) Uani 1 1 d . . . . .
H35A H 0.711438 0.156089 0.268402 0.081 Uiso 1 1 calc R U . . .
H35B H 0.715041 0.276347 0.23185 0.081 Uiso 1 1 calc R U . . .
H35C H 0.633816 0.204201 0.218911 0.081 Uiso 1 1 calc R U . . .
C15 C 0.98933(12) 0.11496(19) 0.76050(10) 0.0522(5) Uani 1 1 d . . . . .
H15A H 1.021408 0.155785 0.729672 0.078 Uiso 1 1 calc R U . . .
H15B H 1.025389 0.076712 0.797999 0.078 Uiso 1 1 calc R U . . .
H15C H 0.955091 0.167758 0.78198 0.078 Uiso 1 1 calc R U . . .
C16 C 0.98979(12) -0.05264(19) 0.67719(11) 0.0538(5) Uani 1 1 d . . . . .
H16A H 0.956542 -0.11123 0.651564 0.081 Uiso 1 1 calc R U . . .
H16B H 1.030677 -0.087196 0.712505 0.081 Uiso 1 1 calc R U . . .
H16C H 1.016338 -0.009012 0.643541 0.081 Uiso 1 1 calc R U . . .



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

_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 O4 1.9917(11) . ?
Mn1 O3 2.0522(11) . ?
Mn1 O1 1.8614(10) . ?
Mn1 O2 1.8622(10) . ?
Mn1 C1 1.9550(14) . ?
O4 C34 1.2682(19) . ?
O3 C32 1.2681(19) . ?
O1 C5 1.3282(17) . ?
O2 C23 1.3332(17) . ?
N1 N2 1.3257(16) . ?
N1 C1 1.3630(17) . ?
N1 C4 1.4356(17) . ?
N3 N2 1.3331(16) . ?
N3 C2 1.3700(18) . ?
N3 C3 1.4663(18) . ?
C1 C2 1.3865(19) . ?
C2 C18 1.4614(18) . ?
C18 C19 1.4093(19) . ?
C18 C23 1.415(2) . ?
C4 C5 1.395(2) . ?
C4 C9 1.394(2) . ?
C19 H19 0.93 . ?
C19 C20 1.3788(19) . ?
C21 H21 0.93 . ?
C21 C20 1.398(2) . ?
C21 C22 1.387(2) . ?
C20 C24 1.5368(19) . ?
C5 C6 1.4299(19) . ?
C22 C23 1.424(2) . ?
C22 C25 1.538(2) . ?
C9 H9 0.93 . ?
C9 C8 1.3825(19) . ?
C7 H7 0.93 . ?
C7 C8 1.405(2) . ?
C7 C6 1.384(2) . ?
C8 C11 1.533(2) . ?
C25 C30 1.539(2) . ?
C25 C29 1.537(2) . ?
C25 C31 1.535(2) . ?
C6 C10 1.535(2) . ?
C24 C28 1.533(2) . ?
C24 C27 1.536(2) . ?
C24 C26 1.528(2) . ?
C11 C17 1.523(2) . ?
C11 C15 1.534(2) . ?
C11 C16 1.534(2) . ?
C34 C33 1.394(2) . ?
C34 C36 1.507(2) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C10 C14 1.535(2) . ?
C10 C13 1.536(2) . ?
C10 C12 1.531(2) . ?
C32 C33 1.396(2) . ?
C32 C35 1.500(2) . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C33 H33 0.93 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?

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
O4 Mn1 O3 88.43(4) . . ?
O1 Mn1 O4 91.29(5) . . ?
O1 Mn1 O3 91.81(5) . . ?
O1 Mn1 O2 173.32(5) . . ?
O1 Mn1 C1 87.78(5) . . ?
O2 Mn1 O4 92.31(5) . . ?
O2 Mn1 O3 93.92(5) . . ?
O2 Mn1 C1 86.05(5) . . ?
C1 Mn1 O4 145.04(5) . . ?
C1 Mn1 O3 126.54(5) . . ?
C34 O4 Mn1 127.88(11) . . ?
C32 O3 Mn1 126.32(11) . . ?
C5 O1 Mn1 135.40(10) . . ?
C23 O2 Mn1 136.84(9) . . ?
N2 N1 C1 113.59(11) . . ?
N2 N1 C4 118.90(11) . . ?
C1 N1 C4 127.30(12) . . ?
N2 N3 C2 112.31(11) . . ?
N2 N3 C3 114.88(11) . . ?
C2 N3 C3 132.57(12) . . ?
N1 N2 N3 104.02(11) . . ?
N1 C1 Mn1 126.80(10) . . ?
N1 C1 C2 104.54(12) . . ?
C2 C1 Mn1 128.37(10) . . ?
N3 C2 C1 105.53(12) . . ?
N3 C2 C18 128.37(12) . . ?
C1 C2 C18 126.03(13) . . ?
C19 C18 C2 122.82(13) . . ?
C19 C18 C23 119.73(13) . . ?
C23 C18 C2 117.40(12) . . ?
C5 C4 N1 118.21(12) . . ?
C9 C4 N1 118.47(13) . . ?
C9 C4 C5 123.18(13) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.70(13) . . ?
C20 C19 H19 119.2 . . ?
C20 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
C22 C21 C20 124.26(13) . . ?
C19 C20 C21 117.29(13) . . ?
C19 C20 C24 121.96(13) . . ?
C21 C20 C24 120.67(12) . . ?
O1 C5 C4 123.49(12) . . ?
O1 C5 C6 119.05(13) . . ?
C4 C5 C6 117.45(13) . . ?
C21 C22 C23 117.60(13) . . ?
C21 C22 C25 121.39(13) . . ?
C23 C22 C25 120.98(13) . . ?
C4 C9 H9 120 . . ?
C8 C9 C4 120.03(14) . . ?
C8 C9 H9 120 . . ?
C8 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
C6 C7 C8 124.54(13) . . ?
C9 C8 C7 116.99(13) . . ?
C9 C8 C11 122.45(14) . . ?
C7 C8 C11 120.55(13) . . ?
O2 C23 C18 122.46(13) . . ?
O2 C23 C22 118.13(13) . . ?
C18 C23 C22 119.41(13) . . ?
C22 C25 C30 110.66(13) . . ?
C29 C25 C22 111.67(13) . . ?
C29 C25 C30 106.73(13) . . ?
C31 C25 C22 109.91(13) . . ?
C31 C25 C30 110.11(14) . . ?
C31 C25 C29 107.68(14) . . ?
C5 C6 C10 119.89(13) . . ?
C7 C6 C5 117.79(13) . . ?
C7 C6 C10 122.32(13) . . ?
C28 C24 C20 110.38(12) . . ?
C28 C24 C27 109.33(12) . . ?
C27 C24 C20 108.49(12) . . ?
C26 C24 C20 111.65(12) . . ?
C26 C24 C28 108.32(13) . . ?
C26 C24 C27 108.63(13) . . ?
C8 C11 C15 109.83(14) . . ?
C8 C11 C16 109.18(13) . . ?
C17 C11 C8 112.13(12) . . ?
C17 C11 C15 107.74(14) . . ?
C17 C11 C16 108.70(16) . . ?
C15 C11 C16 109.21(15) . . ?
O4 C34 C33 125.09(15) . . ?
O4 C34 C36 114.63(15) . . ?
C33 C34 C36 120.28(15) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C10 C14 111.91(13) . . ?
C6 C10 C13 109.87(13) . . ?
C14 C10 C13 106.66(14) . . ?
C12 C10 C6 110.56(13) . . ?
C12 C10 C14 107.42(13) . . ?
C12 C10 C13 110.33(15) . . ?
O3 C32 C33 124.45(15) . . ?
O3 C32 C35 115.90(15) . . ?
C33 C32 C35 119.64(15) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C33 C32 125.63(15) . . ?
C34 C33 H33 117.2 . . ?
C32 C33 H33 117.2 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Mn1 O4 C34 C33 5.5(2) . . . . ?
Mn1 O4 C34 C36 -175.55(12) . . . . ?
Mn1 O3 C32 C33 -11.3(2) . . . . ?
Mn1 O3 C32 C35 169.64(13) . . . . ?
Mn1 O1 C5 C4 -7.9(2) . . . . ?
Mn1 O1 C5 C6 173.03(11) . . . . ?
Mn1 O2 C23 C18 -20.1(2) . . . . ?
Mn1 O2 C23 C22 160.12(11) . . . . ?
Mn1 C1 C2 N3 -173.75(10) . . . . ?
Mn1 C1 C2 C18 3.5(2) . . . . ?
O4 Mn1 O1 C5 156.10(15) . . . . ?
O4 Mn1 O2 C23 -124.36(15) . . . . ?
O4 C34 C33 C32 5.5(3) . . . . ?
O3 Mn1 O1 C5 -115.43(15) . . . . ?
O3 Mn1 O2 C23 147.06(15) . . . . ?
O3 C32 C33 C34 -2.2(3) . . . . ?
O1 C5 C6 C7 178.04(14) . . . . ?
O1 C5 C6 C10 -2.1(2) . . . . ?
N1 C1 C2 N3 0.31(15) . . . . ?
N1 C1 C2 C18 177.55(13) . . . . ?
N1 C4 C5 O1 -3.2(2) . . . . ?
N1 C4 C5 C6 175.90(12) . . . . ?
N1 C4 C9 C8 -174.59(13) . . . . ?
N3 C2 C18 C19 2.2(2) . . . . ?
N3 C2 C18 C23 179.75(14) . . . . ?
N2 N1 C1 Mn1 174.46(10) . . . . ?
N2 N1 C1 C2 0.27(16) . . . . ?
N2 N1 C4 C5 -167.69(13) . . . . ?
N2 N1 C4 C9 8.04(19) . . . . ?
N2 N3 C2 C1 -0.81(16) . . . . ?
N2 N3 C2 C18 -177.96(13) . . . . ?
C1 Mn1 O1 C5 11.07(15) . . . . ?
C1 Mn1 O2 C23 20.66(15) . . . . ?
C1 N1 N2 N3 -0.74(15) . . . . ?
C1 N1 C4 C5 6.8(2) . . . . ?
C1 N1 C4 C9 -177.51(13) . . . . ?
C1 C2 C18 C19 -174.37(14) . . . . ?
C1 C2 C18 C23 3.1(2) . . . . ?
C2 N3 N2 N1 0.95(15) . . . . ?
C2 C18 C19 C20 175.66(14) . . . . ?
C2 C18 C23 O2 3.5(2) . . . . ?
C2 C18 C23 C22 -176.70(13) . . . . ?
C18 C19 C20 C21 1.4(2) . . . . ?
C18 C19 C20 C24 -175.40(13) . . . . ?
C4 N1 N2 N3 174.45(12) . . . . ?
C4 N1 C1 Mn1 -0.2(2) . . . . ?
C4 N1 C1 C2 -174.44(13) . . . . ?
C4 C5 C6 C7 -1.1(2) . . . . ?
C4 C5 C6 C10 178.78(13) . . . . ?
C4 C9 C8 C7 -1.4(2) . . . . ?
C4 C9 C8 C11 179.66(14) . . . . ?
C19 C18 C23 O2 -178.88(13) . . . . ?
C19 C18 C23 C22 0.9(2) . . . . ?
C19 C20 C24 C28 -135.70(15) . . . . ?
C19 C20 C24 C27 104.53(16) . . . . ?
C19 C20 C24 C26 -15.2(2) . . . . ?
C21 C20 C24 C28 47.66(19) . . . . ?
C21 C20 C24 C27 -72.11(17) . . . . ?
C21 C20 C24 C26 168.20(14) . . . . ?
C21 C22 C23 O2 -179.87(13) . . . . ?
C21 C22 C23 C18 0.4(2) . . . . ?
C21 C22 C25 C30 -123.19(16) . . . . ?
C21 C22 C25 C29 -4.5(2) . . . . ?
C21 C22 C25 C31 114.98(16) . . . . ?
C20 C21 C22 C23 -0.8(2) . . . . ?
C20 C21 C22 C25 -178.62(14) . . . . ?
C5 C4 C9 C8 0.9(2) . . . . ?
C5 C6 C10 C14 -179.32(14) . . . . ?
C5 C6 C10 C13 -61.03(18) . . . . ?
C5 C6 C10 C12 60.98(19) . . . . ?
C22 C21 C20 C19 0.0(2) . . . . ?
C22 C21 C20 C24 176.76(14) . . . . ?
C9 C4 C5 O1 -178.71(14) . . . . ?
C9 C4 C5 C6 0.4(2) . . . . ?
C9 C8 C11 C17 -10.3(2) . . . . ?
C9 C8 C11 C15 -130.04(16) . . . . ?
C9 C8 C11 C16 110.23(17) . . . . ?
C7 C8 C11 C17 170.81(15) . . . . ?
C7 C8 C11 C15 51.05(19) . . . . ?
C7 C8 C11 C16 -68.7(2) . . . . ?
C7 C6 C10 C14 0.6(2) . . . . ?
C7 C6 C10 C13 118.85(16) . . . . ?
C7 C6 C10 C12 -119.14(16) . . . . ?
C8 C7 C6 C5 0.6(2) . . . . ?
C8 C7 C6 C10 -179.28(14) . . . . ?
C23 C18 C19 C20 -1.8(2) . . . . ?
C23 C22 C25 C30 59.07(19) . . . . ?
C23 C22 C25 C29 177.81(14) . . . . ?
C23 C22 C25 C31 -62.76(19) . . . . ?
C25 C22 C23 O2 -2.0(2) . . . . ?
C25 C22 C23 C18 178.18(14) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C6 C7 C8 C11 179.63(14) . . . . ?
C3 N3 N2 N1 -174.12(12) . . . . ?
C3 N3 C2 C1 173.11(15) . . . . ?
C3 N3 C2 C18 -4.0(3) . . . . ?
C36 C34 C33 C32 -173.30(17) . . . . ?
C35 C32 C33 C34 176.88(17) . . . . ?

#----------------------------------------------------------------------------#
#                          SHELX RES FILE                                    #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                          SHELX HKL FILE                                    #
#----------------------------------------------------------------------------#


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
