# Electronic Supplementary Material (ESI) for ChemComm.
# 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_CTH-18
_database_code_depnum_ccdc_archive 'CCDC 2226584'
loop_
_audit_author_name
_audit_author_address
'Francoise M. Amombo Noa'
;Chemistry  and Chemical Engineering, Chalmers University of Technology
Sweden
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-14
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H45 Mn3 N3 O15'
_chemical_formula_sum            'C57 H45 Mn3 N3 O15'
_chemical_formula_weight         1176.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C228  H180  Mn12  N12  O60  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5886(2)
_cell_length_b                   27.8179(4)
_cell_length_c                   16.6789(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.990(2)
_cell_angle_gamma                90
_cell_volume                     5259.48(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23919
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1400
_cell_measurement_theta_min      3.1120
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    6.391
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
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_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2412
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -17 -4 0.0255
0 17 4 0.0321
6 5 -7 0.2052
-6 -2 8 0.1900
0 -12 -8 0.0294
0 12 8 0.0277
0 0 -11 0.0233
0 0 11 0.0233
-2 -6 10 0.0497
0 -13 8 0.0190
0 12 -8 0.0210
0 18 -1 0.0298
0 18 2 0.0316

_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.045
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
-0.1279 -16.7944 -3.8507 -0.6153 0.2947 -0.7312
0.3423 16.9158 3.5739 0.5914 -0.2834 0.7549
6.0286 5.2543 -7.3375 -0.6013 0.2839 0.7469
-5.9956 -1.9268 8.0894 0.7222 -0.3418 -0.6014
-0.1457 -12.1469 -7.7913 -0.8769 0.0232 -0.4801
-0.0578 11.6941 8.0879 0.8968 -0.0236 0.4419
0.0442 -0.0923 -10.6028 -0.9177 -0.3816 0.1102
-0.0442 0.0923 10.6028 0.9177 0.3816 -0.1102
-1.6335 -5.5332 10.3026 0.8116 0.3386 -0.4762
-0.2886 -12.6678 7.6199 0.4467 0.5865 -0.6757
0.1362 12.4253 -7.7203 -0.4580 -0.6012 0.6548
-0.3183 17.9647 -0.8731 0.2312 -0.5509 0.8019
-0.0979 17.8187 1.7415 0.4525 -0.4256 0.7836

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.657
_diffrn_reflns_theta_min         3.140
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -30.00   0.50    9.28    --  -43.20 -46.00  47.00  178
  2  ω    -32.00  34.00   0.50    9.28    --   43.20 -46.00  47.00  132
  3  ω     30.00 119.00   0.50    9.28    --   43.20  46.00-163.00  178
  4  ω   -174.00 -91.00   0.50   37.13    -- -104.50 -46.00  47.00  166
  5  ω     96.00 178.00   0.50   37.13    --  109.23  46.00-163.00  164
  6  ω    -27.00  32.00   0.50    9.28    --  -43.20  46.00-163.00  118
  7  ω    -15.00  34.00   0.50    9.28    --  -43.20  38.00 -30.00   98
  8  ω      3.00  77.00   0.50    9.28    --   43.20 -99.00-180.00  148
  9  ω    -34.00  22.00   0.50    9.28    --   43.20 -38.00 -60.00  112
 10  ω      3.00  77.00   0.50    9.28    --   43.20 -99.00  90.00  148
 11  ω    -72.00 -30.00   0.50   37.13    -- -104.50  77.00  60.00   84
 12  ω    -72.00 -30.00   0.50   37.13    -- -104.50  77.00 -90.00   84
 13  ω    -72.00 -30.00   0.50   37.13    -- -104.50  77.00 -60.00   84
 14  ω   -132.00 -89.00   0.50   37.13    -- -104.50 -15.00  90.00   86
 15  ω    -72.00 -30.00   0.50   37.13    -- -104.50  77.00-180.00   84
 16  ω   -174.00-103.00   0.50   37.13    -- -104.50 -77.00 150.00  142
 17  ω   -174.00-103.00   0.50   37.13    -- -104.50 -95.00-180.00  142
 18  ω    -72.00 -30.00   0.50   37.13    -- -104.50  77.00 150.00   84
 19  ω    -72.00 -30.00   0.50   37.13    -- -104.50  77.00  30.00   84
 20  ω     35.00  93.00   0.50   37.13    --  109.23 -95.00 120.00  116
 21  ω     36.00 101.00   0.50   37.13    --  109.23-125.00 -90.00  130
 22  ω     94.00 139.00   0.50   37.13    --  109.23  15.00 -60.00   90
 23  ω     35.00  79.00   0.50   37.13    --  109.23 -77.00-150.00   88
 24  ω     35.00  79.00   0.50   37.13    --  109.23 -77.00  60.00   88
 25  ω     35.00  79.00   0.50   37.13    --  109.23 -77.00 -90.00   88
 26  ω     35.00  79.00   0.50   37.13    --  109.23 -77.00   0.00   88
 27  ω     94.00 139.00   0.50   37.13    --  109.23  15.00   0.00   90
 28  ω     30.00 120.00   0.50    9.28    --   43.20  38.00 -30.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0093501000
_diffrn_orient_matrix_UB_12      0.0169034000
_diffrn_orient_matrix_UB_13      0.0863692000
_diffrn_orient_matrix_UB_21      0.1151614000
_diffrn_orient_matrix_UB_22      -0.0268392000
_diffrn_orient_matrix_UB_23      0.0367063000
_diffrn_orient_matrix_UB_31      0.0715566000
_diffrn_orient_matrix_UB_32      0.0453971000
_diffrn_orient_matrix_UB_33      -0.0104909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9060
_reflns_number_total             10616
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.742
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         10616
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1176
_refine_ls_restrained_S_all      1.050
_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)+(0.1285P)²+93.4207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3164
_refine_ls_wR_factor_ref         0.3216
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_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. Restrained distances
 N12-C60
 1.5 with sigma of 0.002
 N17-C66
 1.5 with sigma of 0.002
 C53-N65
 1.331 with sigma of 0.002
 N65-C59
 1.459 with sigma of 0.002
 N65-C61
 1.45 with sigma of 0.002
 O17-C61
 2.795 with sigma of 0.002
 C61-C59
 2.486 with sigma of 0.002
 C53-C59
 2.434 with sigma of 0.002
 C62-N18
 1.331 with sigma of 0.002
 N18-C63
 1.459 with sigma of 0.002
 N18-C64
 1.45 with sigma of 0.002
 O16-C64
 2.795 with sigma of 0.002
 C63-C64
 2.486 with sigma of 0.002
 C62-C63
 2.434 with sigma of 0.002
3. Others
 Sof(C54)=Sof(H54A)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H54B)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=Sof(N12)=1-FVAR(1)
 Sof(N2)=Sof(C52)=Sof(H52A)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=
 Sof(H52B)=Sof(H56A)=Sof(H56B)=FVAR(1)
 Sof(C57)=Sof(H57)=Sof(O15)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=
 Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(N17)=1-FVAR(2)
 Sof(O13)=Sof(N1)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(2)
 Sof(C53)=Sof(H53)=Sof(O17)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C61)=
 Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(N65)=1-FVAR(3)
 Sof(O16)=Sof(N18)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C26(H26), C15(H15), C8(H8), C47(H47), C44(H44), C33(H33), C36(H36),
 C40(H40), C30(H30), C46(H46), C29(H29), C19(H19), C11(H11), C39(H39), C32(H32),
  C16(H16), C12(H12), C37(H37), C9(H9), C18(H18), C25(H25), C22(H22), C23(H23),
 C49(H49), C52(H52A), C54(H54A), C57(H57), C53(H53), C62(H62)
4.b Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C56(H52B,H56A,
 H56B), C58(H58A,H58B,H54B), C60(H60A,H60B,H60C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C),
 C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.76378(10) 0.65763(4) 0.96550(7) 0.0178(3) Uani 1 1 d . . . . .
Mn3 Mn 0.88522(10) 0.18479(4) 0.50296(7) 0.0187(3) Uani 1 1 d . . . . .
Mn2 Mn 0.54487(13) 0.34709(4) 0.97106(8) 0.0256(3) Uani 1 1 d . . . . .
O2 O 1.0738(5) 0.64756(18) 0.8826(3) 0.0197(10) Uani 1 1 d . . . . .
O5 O 0.7308(5) 0.21687(17) 0.5232(3) 0.0219(11) Uani 1 1 d . . . . .
O1 O 0.9105(5) 0.6298(2) 0.9268(3) 0.0224(11) Uani 1 1 d . . . . .
O8 O 0.3743(5) 0.3871(2) 0.0992(3) 0.0258(12) Uani 1 1 d . . . . .
O6 O 0.5420(5) 0.22922(18) 0.4648(3) 0.0234(11) Uani 1 1 d . . . . .
O3 O 0.6409(5) 0.3611(2) 0.8803(3) 0.0274(12) Uani 1 1 d . . . . .
O11 O 0.9863(5) 0.76137(19) 0.4585(4) 0.0256(12) Uani 1 1 d . . . . .
O12 O 0.8439(5) 0.78033(18) 0.5249(3) 0.0261(12) Uani 1 1 d . . . . .
O10 O 0.6361(6) 0.6519(2) 0.0865(4) 0.0355(15) Uani 1 1 d . . . . .
O9 O 0.7980(5) 0.6138(2) 0.0741(3) 0.0270(12) Uani 1 1 d . . . . .
O4 O 0.8298(6) 0.3777(2) 0.9354(3) 0.0294(13) Uani 1 1 d . . . . .
O7 O 0.5378(5) 0.3442(2) 0.0968(4) 0.0332(14) Uani 1 1 d . . . . .
C4 C 0.7230(6) 0.4503(2) 0.4985(4) 0.0139(13) Uani 1 1 d . . . . .
O13 O 0.6931(13) 0.7089(5) 0.8708(8) 0.033(3) Uiso 0.618(17) 1 d . . P A 3
C1 C 0.7818(6) 0.5485(2) 0.4961(4) 0.0127(13) Uani 1 1 d . . . . .
C21 C 0.6972(6) 0.3979(2) 0.5000(4) 0.0141(13) Uani 1 1 d . . . . .
C7 C 0.8437(6) 0.5502(2) 0.6495(4) 0.0153(13) Uani 1 1 d . . . . .
C5 C 0.7101(6) 0.4746(2) 0.4228(4) 0.0138(13) Uani 1 1 d . . . . .
C10 C 0.9277(6) 0.6006(2) 0.7952(4) 0.0153(13) Uani 1 1 d . . . . .
C2 C 0.7965(6) 0.5243(2) 0.5714(4) 0.0145(13) Uani 1 1 d . . . . .
C3 C 0.7635(6) 0.4753(2) 0.5721(4) 0.0152(13) Uani 1 1 d . . . . .
C6 C 0.7413(6) 0.5236(2) 0.4221(4) 0.0138(13) Uani 1 1 d . . . . .
C14 C 0.7641(6) 0.4505(2) 0.6520(4) 0.0165(14) Uani 1 1 d . . . . .
O14 O 0.8730(7) 0.2158(3) 0.3812(4) 0.054(2) Uani 1 1 d . . . . .
C35 C 0.7314(6) 0.5491(2) 0.3411(4) 0.0166(14) Uani 1 1 d . . . . .
N1 N 0.549(4) 0.7507(14) 0.7973(15) 0.029(7) Uani 0.618(17) 1 d . . P A 3
C43 C 0.8957(7) 0.6171(3) 0.4514(5) 0.0194(14) Uani 1 1 d . . . . .
H43 H 0.935352 0.594668 0.423732 0.023 Uiso 1 1 calc R U . . .
C26 C 0.5864(7) 0.3785(3) 0.4721(5) 0.0196(14) Uani 1 1 d . . . . .
H26 H 0.521483 0.399342 0.453108 0.024 Uiso 1 1 calc R U . . .
C28 C 0.6583(6) 0.4494(3) 0.3447(4) 0.0172(14) Uani 1 1 d . . . . .
C15 C 0.8650(7) 0.4440(3) 0.7134(5) 0.0205(15) Uani 1 1 d . . . . .
H15 H 0.939076 0.455166 0.704879 0.025 Uiso 1 1 calc R U . . .
C8 C 0.9601(6) 0.5665(3) 0.6688(4) 0.0177(14) Uani 1 1 d . . . . .
H8 H 1.011223 0.560554 0.632100 0.021 Uiso 1 1 calc R U . . .
C47 C 0.7543(7) 0.6346(3) 0.5343(4) 0.0198(15) Uani 1 1 d . . . . .
H47 H 0.695897 0.624220 0.562867 0.024 Uiso 1 1 calc R U . . .
C24 C 0.6622(6) 0.2977(2) 0.4986(4) 0.0162(14) Uani 1 1 d . . . . .
C44 C 0.9213(6) 0.6654(3) 0.4490(5) 0.0208(15) Uani 1 1 d . . . . .
H44 H 0.977455 0.676114 0.418809 0.025 Uiso 1 1 calc R U . . .
C27 C 0.6440(6) 0.2442(2) 0.4946(4) 0.0167(14) Uani 1 1 d . . . . .
C13 C 0.9728(7) 0.6275(2) 0.8729(4) 0.0168(14) Uani 1 1 d . . . . .
C33 C 0.5507(7) 0.4662(3) 0.3000(5) 0.0208(15) Uani 1 1 d . . . . .
H33 H 0.515969 0.494127 0.317874 0.025 Uiso 1 1 calc R U . . .
C36 C 0.7978(7) 0.5333(3) 0.2857(4) 0.0202(15) Uani 1 1 d . . . . .
H36 H 0.845259 0.505376 0.297835 0.024 Uiso 1 1 calc R U . . .
C42 C 0.8116(6) 0.6010(3) 0.4946(4) 0.0175(14) Uani 1 1 d . . . . .
C40 C 0.6607(6) 0.5895(3) 0.3210(4) 0.0195(14) Uani 1 1 d . . . . .
H40 H 0.615769 0.600944 0.358633 0.023 Uiso 1 1 calc R U . . .
C30 C 0.6534(7) 0.3864(3) 0.2453(4) 0.0223(15) Uani 1 1 d . . . . .
H30 H 0.690564 0.359588 0.225921 0.027 Uiso 1 1 calc R U . . .
C46 C 0.7817(7) 0.6830(3) 0.5324(5) 0.0212(15) Uani 1 1 d . . . . .
H46 H 0.742733 0.705705 0.560129 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7508(7) 0.4052(3) 0.8001(4) 0.0198(15) Uani 1 1 d . . . . .
C45 C 0.8653(7) 0.6983(3) 0.4903(4) 0.0194(15) Uani 1 1 d . . . . .
C31 C 0.5458(7) 0.4018(3) 0.2020(4) 0.0208(15) Uani 1 1 d . . . . .
C29 C 0.7085(7) 0.4093(3) 0.3168(4) 0.0207(15) Uani 1 1 d . . . . .
H29 H 0.781504 0.397342 0.346945 0.025 Uiso 1 1 calc R U . . .
C19 C 0.6569(7) 0.4340(3) 0.6668(5) 0.0199(15) Uani 1 1 d . . . . .
H19 H 0.587083 0.438322 0.626032 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8114(7) 0.5843(3) 0.7762(5) 0.0207(15) Uani 1 1 d . . . . .
H11 H 0.760599 0.590095 0.813147 0.025 Uiso 1 1 calc R U . . .
C39 C 0.6543(7) 0.6136(3) 0.2468(5) 0.0216(15) Uani 1 1 d . . . . .
H39 H 0.603724 0.640538 0.233543 0.026 Uiso 1 1 calc R U . . .
C32 C 0.4937(7) 0.4425(3) 0.2294(5) 0.0230(16) Uani 1 1 d . . . . .
H32 H 0.419736 0.453855 0.199839 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8586(7) 0.4217(3) 0.7865(5) 0.0238(16) Uani 1 1 d . . . . .
H16 H 0.928116 0.417539 0.827557 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7695(7) 0.5598(3) 0.7037(5) 0.0202(15) Uani 1 1 d . . . . .
H12 H 0.689654 0.549471 0.690783 0.024 Uiso 1 1 calc R U . . .
C37 C 0.7959(7) 0.5578(3) 0.2128(5) 0.0234(16) Uani 1 1 d . . . . .
H37 H 0.844416 0.547382 0.176759 0.028 Uiso 1 1 calc R U . . .
C9 C 1.0015(7) 0.5913(3) 0.7410(4) 0.0198(15) Uani 1 1 d . . . . .
H9 H 1.081034 0.602124 0.753649 0.024 Uiso 1 1 calc R U . . .
C48 C 0.9020(7) 0.7507(3) 0.4915(5) 0.0223(15) Uani 1 1 d . . . . .
C18 C 0.6501(7) 0.4116(3) 0.7395(5) 0.0223(15) Uani 1 1 d . . . . .
H18 H 0.576144 0.400471 0.748064 0.027 Uiso 1 1 calc R U . . .
C25 C 0.5683(7) 0.3290(3) 0.4715(5) 0.0216(15) Uani 1 1 d . . . . .
H25 H 0.491269 0.316415 0.452425 0.026 Uiso 1 1 calc R U . . .
C38 C 0.7224(7) 0.5978(3) 0.1925(4) 0.0204(15) Uani 1 1 d . . . . .
C22 C 0.7896(7) 0.3667(3) 0.5300(6) 0.0256(17) Uani 1 1 d . . . . .
H22 H 0.865627 0.379406 0.552069 0.031 Uiso 1 1 calc R U . . .
C41 C 0.7188(8) 0.6223(3) 0.1126(5) 0.0279(18) Uani 1 1 d . . . . .
C23 C 0.7731(7) 0.3172(3) 0.5284(6) 0.0277(17) Uani 1 1 d . . . . .
H23 H 0.838128 0.296564 0.547878 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7408(7) 0.3798(3) 0.8783(5) 0.0225(16) Uani 1 1 d . . . . .
C34 C 0.4813(7) 0.3755(3) 0.1264(5) 0.0238(16) Uani 1 1 d . . . . .
N2 N 0.9965(19) 0.2304(8) 0.2923(12) 0.027(5) Uiso 0.444(17) 1 d . . P B 1
C49 C 0.6092(14) 0.7343(5) 0.8652(8) 0.031(4) Uani 0.618(17) 1 d . . P A 3
H49 H 0.584867 0.742918 0.914282 0.037 Uiso 0.618(17) 1 calc R U P A 3
C50 C 0.4373(17) 0.7784(7) 0.7978(13) 0.054(5) Uani 0.618(17) 1 d . . P A 3
H50A H 0.372176 0.755794 0.796920 0.081 Uiso 0.618(17) 1 calc R U P A 3
H50B H 0.419192 0.799158 0.749354 0.081 Uiso 0.618(17) 1 calc R U P A 3
H50C H 0.447925 0.798147 0.847427 0.081 Uiso 0.618(17) 1 calc R U P A 3
C52 C 0.9495(16) 0.2080(7) 0.3426(11) 0.025(4) Uiso 0.444(17) 1 d . . P B 1
H52A H 0.982126 0.176745 0.353347 0.030 Uiso 0.444(17) 1 calc R U P B 1
C51 C 0.552(2) 0.7273(8) 0.7199(10) 0.062(6) Uani 0.618(17) 1 d . . P A 3
H51A H 0.615880 0.703530 0.728049 0.093 Uiso 0.618(17) 1 calc R U P A 3
H51B H 0.565750 0.751418 0.679992 0.093 Uiso 0.618(17) 1 calc R U P A 3
H51C H 0.476550 0.711212 0.699278 0.093 Uiso 0.618(17) 1 calc R U P A 3
C54 C 0.912(2) 0.2442(8) 0.3375(14) 0.054(6) Uiso 0.556(17) 1 d . . P B 2
H54A H 0.882872 0.275929 0.340876 0.064 Uiso 0.556(17) 1 calc R U P B 2
C55 C 1.056(3) 0.2673(11) 0.2548(19) 0.057(8) Uani 0.444(17) 1 d . . P B 1
H55A H 1.033109 0.299051 0.272122 0.085 Uiso 0.444(17) 1 calc R U P B 1
H55B H 1.032458 0.264732 0.195023 0.085 Uiso 0.444(17) 1 calc R U P B 1
H55C H 1.141182 0.263277 0.271872 0.085 Uiso 0.444(17) 1 calc R U P B 1
C57 C 0.639(2) 0.7170(9) 0.7989(15) 0.035(6) Uani 0.382(17) 1 d . . P A 4
H57 H 0.649013 0.706642 0.746532 0.042 Uiso 0.382(17) 1 calc R U P A 4
C56 C 1.028(3) 0.1826(10) 0.2936(19) 0.060(8) Uani 0.444(17) 1 d . . P B 1
H52B H 1.011205 0.167311 0.342773 0.090 Uiso 0.444(17) 1 calc R U P B 1
H56A H 1.112589 0.180015 0.294088 0.090 Uiso 0.444(17) 1 calc R U P B 1
H56B H 0.982964 0.166563 0.244695 0.090 Uiso 0.444(17) 1 calc R U P B 1
C58 C 0.925(3) 0.2914(12) 0.291(2) 0.094(10) Uiso 0.556(17) 1 d . . P B 2
H58A H 0.877136 0.297845 0.235962 0.141 Uiso 0.556(17) 1 calc R U P B 2
H58B H 0.988766 0.315026 0.303349 0.141 Uiso 0.556(17) 1 calc R U P B 2
H54B H 0.875168 0.293630 0.331360 0.141 Uiso 0.556(17) 1 calc R U P B 2
C60 C 1.075(2) 0.2280(14) 0.2507(15) 0.092(12) Uani 0.556(17) 1 d D . P B 2
H60A H 1.147716 0.244514 0.277583 0.138 Uiso 0.556(17) 1 calc R U P B 2
H60B H 1.054464 0.237708 0.192985 0.138 Uiso 0.556(17) 1 calc R U P B 2
H60C H 1.087809 0.193180 0.254164 0.138 Uiso 0.556(17) 1 calc R U P B 2
N12 N 0.9769(18) 0.2413(8) 0.2925(13) 0.047(6) Uiso 0.556(17) 1 d D . P B 2
O15 O 0.716(2) 0.7051(8) 0.8573(14) 0.035(6) Uiso 0.382(17) 1 d . . P A 4
C65 C 0.443(3) 0.7540(11) 0.733(2) 0.060(10) Uani 0.382(17) 1 d . . P A 4
H65A H 0.466437 0.744106 0.682495 0.090 Uiso 0.382(17) 1 calc R U P A 4
H65B H 0.424822 0.788464 0.730645 0.090 Uiso 0.382(17) 1 calc R U P A 4
H65C H 0.372456 0.735922 0.739216 0.090 Uiso 0.382(17) 1 calc R U P A 4
C66 C 0.549(3) 0.7742(12) 0.8767(17) 0.062(10) Uani 0.382(17) 1 d D . P A 4
H66A H 0.597120 0.756454 0.922420 0.093 Uiso 0.382(17) 1 calc R U P A 4
H66B H 0.471391 0.780919 0.888799 0.093 Uiso 0.382(17) 1 calc R U P A 4
H66C H 0.588183 0.804613 0.868997 0.093 Uiso 0.382(17) 1 calc R U P A 4
N17 N 0.534(7) 0.745(2) 0.800(3) 0.043(18) Uani 0.382(17) 1 d D . P A 4
O16 O 0.6038(11) 0.4193(4) 1.0135(8) 0.021(3) Uiso 0.418(14) 1 d D . P C 5
N18 N 0.7420(14) 0.4744(5) 1.0109(11) 0.029(4) Uiso 0.418(14) 1 d D . P C 5
C53 C 0.5889(14) 0.4614(9) 0.9579(15) 0.099(10) Uiso 0.582(14) 1 d D . P C 6
H53 H 0.552439 0.481363 0.913624 0.119 Uiso 0.582(14) 1 calc R U P C 6
O17 O 0.5299(14) 0.4273(8) 0.9772(12) 0.091(6) Uiso 0.582(14) 1 d D . P C 6
C59 C 0.7644(14) 0.5108(5) 0.9664(10) 0.040(4) Uiso 0.582(14) 1 d D . P C 6
H59A H 0.822207 0.497436 0.937192 0.060 Uiso 0.582(14) 1 calc R U P C 6
H59B H 0.805442 0.529644 1.013454 0.060 Uiso 0.582(14) 1 calc R U P C 6
H59C H 0.709430 0.531672 0.929334 0.060 Uiso 0.582(14) 1 calc R U P C 6
C61 C 0.7522(16) 0.4491(8) 1.0721(11) 0.079(8) Uiso 0.582(14) 1 d D . P C 6
H61A H 0.723354 0.464734 1.116840 0.119 Uiso 0.582(14) 1 calc R U P C 6
H61B H 0.838228 0.452322 1.081630 0.119 Uiso 0.582(14) 1 calc R U P C 6
H61C H 0.730987 0.414981 1.070051 0.119 Uiso 0.582(14) 1 calc R U P C 6
C62 C 0.698(2) 0.4326(7) 1.029(2) 0.092(13) Uiso 0.418(14) 1 d D . P C 5
H62 H 0.753458 0.410967 1.060242 0.110 Uiso 0.418(14) 1 calc R U P C 5
C63 C 0.8674(15) 0.4852(11) 1.035(2) 0.087(12) Uiso 0.418(14) 1 d D . P C 5
H63A H 0.887218 0.492010 1.094328 0.130 Uiso 0.418(14) 1 calc R U P C 5
H63B H 0.885960 0.513403 1.005082 0.130 Uiso 0.418(14) 1 calc R U P C 5
H63C H 0.913452 0.457625 1.023285 0.130 Uiso 0.418(14) 1 calc R U P C 5
C64 C 0.6699(19) 0.5064(9) 0.952(2) 0.111(16) Uiso 0.418(14) 1 d D . P C 5
H64A H 0.595112 0.490520 0.928665 0.167 Uiso 0.418(14) 1 calc R U P C 5
H64B H 0.711724 0.514326 0.908776 0.167 Uiso 0.418(14) 1 calc R U P C 5
H64C H 0.654188 0.535912 0.980353 0.167 Uiso 0.418(14) 1 calc R U P C 5
N65 N 0.6992(15) 0.4718(8) 0.9950(12) 0.101(9) Uiso 0.582(14) 1 d D . P C 6


_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 O1 2.088(5) . ?
Mn1 O8 2.134(6) 3_666 ?
Mn1 O12 2.108(5) 4_576 ?
Mn1 O9 2.152(5) 1_556 ?
Mn1 O13 2.159(13) . ?
Mn1 O15 2.21(2) . ?
Mn3 O2 2.137(5) 2_746 ?
Mn3 O5 2.089(5) . ?
Mn3 O11 2.115(5) 3_766 ?
Mn3 O4 2.099(6) 4_565 ?
Mn3 O14 2.184(6) . ?
Mn2 O6 2.125(5) 4_566 ?
Mn2 O3 2.092(5) . ?
Mn2 O10 2.118(7) 3_666 ?
Mn2 O7 2.117(6) 1_556 ?
Mn2 O16 2.192(12) . ?
Mn2 O17 2.24(2) . ?
O2 C13 1.276(9) . ?
O5 C27 1.272(9) . ?
O1 C13 1.265(9) . ?
O8 C34 1.270(10) . ?
O6 C27 1.255(9) . ?
O3 C20 1.277(10) . ?
O11 C48 1.253(10) . ?
O12 C48 1.265(10) . ?
O10 C41 1.271(10) . ?
O9 C41 1.246(10) . ?
O4 C20 1.251(10) . ?
O7 C34 1.251(10) . ?
C4 C21 1.491(9) . ?
C4 C5 1.412(9) . ?
C4 C3 1.404(9) . ?
O13 C49 1.19(2) . ?
C1 C2 1.404(9) . ?
C1 C6 1.408(9) . ?
C1 C42 1.503(9) . ?
C21 C26 1.380(10) . ?
C21 C22 1.389(10) . ?
C7 C2 1.489(9) . ?
C7 C8 1.396(10) . ?
C7 C12 1.398(10) . ?
C5 C6 1.409(9) . ?
C5 C28 1.491(9) . ?
C10 C13 1.494(9) . ?
C10 C11 1.395(10) . ?
C10 C9 1.392(10) . ?
C2 C3 1.416(9) . ?
C3 C14 1.501(9) . ?
C6 C35 1.509(9) . ?
C14 C15 1.396(10) . ?
C14 C19 1.393(10) . ?
O14 C52 1.22(2) . ?
O14 C54 1.22(2) . ?
C35 C36 1.391(10) . ?
C35 C40 1.389(10) . ?
N1 C49 1.28(4) . ?
N1 C50 1.51(4) . ?
N1 C51 1.45(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(10) . ?
C43 C42 1.401(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(10) . ?
C28 C33 1.394(11) . ?
C28 C29 1.384(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(10) . ?
C47 H47 0.9500 . ?
C47 C42 1.390(11) . ?
C47 C46 1.387(10) . ?
C24 C27 1.503(9) . ?
C24 C25 1.393(10) . ?
C24 C23 1.387(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.395(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(11) . ?
C30 C29 1.386(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.376(11) . ?
C17 C16 1.393(11) . ?
C17 C18 1.387(11) . ?
C17 C20 1.507(10) . ?
C45 C48 1.517(10) . ?
C31 C32 1.404(11) . ?
C31 C34 1.515(10) . ?
C29 H29 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.380(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.390(10) . ?
C32 H32 0.9500 . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.400(10) . ?
C9 H9 0.9500 . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?
C38 C41 1.489(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(11) . ?
C23 H23 0.9500 . ?
N2 C52 1.26(3) . ?
N2 C55 1.45(3) . ?
N2 C56 1.38(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C54 H54A 0.9500 . ?
C54 N12 1.17(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 H57 0.9500 . ?
C57 O15 1.22(3) . ?
C57 N17 1.44(8) . ?
C56 H52B 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H54B 0.9800 . ?
C58 N12 1.52(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 N12 1.500(2) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 N17 1.39(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 N17 1.500(2) . ?
O16 C62 1.13(3) . ?
N18 C62 1.331(2) . ?
N18 C63 1.458(2) . ?
N18 C64 1.449(2) . ?
C53 H53 0.9500 . ?
C53 O17 1.25(3) . ?
C53 N65 1.331(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 N65 1.459(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 N65 1.450(2) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
O1 Mn1 O8 101.6(2) . 3_666 ?
O1 Mn1 O12 98.1(2) . 4_576 ?
O1 Mn1 O9 91.8(2) . 1_556 ?
O1 Mn1 O13 103.2(5) . . ?
O1 Mn1 O15 92.8(7) . . ?
O8 Mn1 O9 94.8(2) 3_666 1_556 ?
O8 Mn1 O13 83.4(4) 3_666 . ?
O8 Mn1 O15 84.3(6) 3_666 . ?
O12 Mn1 O8 157.8(2) 4_576 3_666 ?
O12 Mn1 O9 94.7(2) 4_576 1_556 ?
O12 Mn1 O13 82.3(4) 4_576 . ?
O12 Mn1 O15 84.6(6) 4_576 . ?
O9 Mn1 O13 165.0(5) 1_556 . ?
O9 Mn1 O15 175.4(7) 1_556 . ?
O2 Mn3 O14 169.1(3) 2_746 . ?
O5 Mn3 O2 95.8(2) . 2_746 ?
O5 Mn3 O11 102.8(2) . 3_766 ?
O5 Mn3 O4 105.3(2) . 4_565 ?
O5 Mn3 O14 95.1(3) . . ?
O11 Mn3 O2 93.4(2) 3_766 2_746 ?
O11 Mn3 O14 84.8(3) 3_766 . ?
O4 Mn3 O2 93.7(2) 4_565 2_746 ?
O4 Mn3 O11 150.2(2) 4_565 3_766 ?
O4 Mn3 O14 82.8(3) 4_565 . ?
O6 Mn2 O16 158.8(4) 4_566 . ?
O6 Mn2 O17 174.7(5) 4_566 . ?
O3 Mn2 O6 98.9(2) . 4_566 ?
O3 Mn2 O10 107.2(2) . 3_666 ?
O3 Mn2 O7 149.2(3) . 1_556 ?
O3 Mn2 O16 83.5(4) . . ?
O3 Mn2 O17 84.6(6) . . ?
O10 Mn2 O6 89.3(2) 3_666 4_566 ?
O10 Mn2 O16 110.3(4) 3_666 . ?
O10 Mn2 O17 85.9(4) 3_666 . ?
O7 Mn2 O6 90.4(2) 1_556 4_566 ?
O7 Mn2 O10 102.2(2) 1_556 3_666 ?
O7 Mn2 O16 77.8(4) 1_556 . ?
O7 Mn2 O17 88.5(6) 1_556 . ?
C13 O2 Mn3 110.6(4) . 2_756 ?
C27 O5 Mn3 146.3(5) . . ?
C13 O1 Mn1 149.2(5) . . ?
C34 O8 Mn1 127.3(5) . 3_666 ?
C27 O6 Mn2 108.0(4) . 4_565 ?
C20 O3 Mn2 135.8(5) . . ?
C48 O11 Mn3 126.8(5) . 3_766 ?
C48 O12 Mn1 123.3(5) . 4_575 ?
C41 O10 Mn2 140.3(6) . 3_666 ?
C41 O9 Mn1 107.4(5) . 1_554 ?
C20 O4 Mn3 124.0(5) . 4_566 ?
C34 O7 Mn2 119.8(6) . 1_554 ?
C5 C4 C21 120.0(6) . . ?
C3 C4 C21 120.1(6) . . ?
C3 C4 C5 119.9(6) . . ?
C49 O13 Mn1 129.0(12) . . ?
C2 C1 C6 120.3(6) . . ?
C2 C1 C42 119.6(6) . . ?
C6 C1 C42 120.0(6) . . ?
C26 C21 C4 123.5(6) . . ?
C26 C21 C22 118.2(6) . . ?
C22 C21 C4 118.4(6) . . ?
C8 C7 C2 121.4(6) . . ?
C8 C7 C12 118.9(6) . . ?
C12 C7 C2 119.7(6) . . ?
C4 C5 C28 120.3(6) . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 C28 120.3(6) . . ?
C11 C10 C13 120.5(6) . . ?
C9 C10 C13 120.4(7) . . ?
C9 C10 C11 119.2(6) . . ?
C1 C2 C7 120.3(6) . . ?
C1 C2 C3 119.0(6) . . ?
C3 C2 C7 120.7(6) . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 C14 119.2(6) . . ?
C2 C3 C14 119.9(6) . . ?
C1 C6 C5 120.5(6) . . ?
C1 C6 C35 120.2(6) . . ?
C5 C6 C35 119.3(6) . . ?
C15 C14 C3 124.0(7) . . ?
C19 C14 C3 117.9(6) . . ?
C19 C14 C15 118.1(6) . . ?
C52 O14 Mn3 120.5(10) . . ?
C54 O14 Mn3 148.1(12) . . ?
C36 C35 C6 119.8(6) . . ?
C40 C35 C6 121.9(6) . . ?
C40 C35 C36 118.3(6) . . ?
C49 N1 C50 119(2) . . ?
C49 N1 C51 121(3) . . ?
C51 N1 C50 114(3) . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C42 120.3(7) . . ?
C42 C43 H43 119.8 . . ?
C21 C26 H26 119.5 . . ?
C21 C26 C25 121.0(7) . . ?
C25 C26 H26 119.5 . . ?
C33 C28 C5 117.6(6) . . ?
C29 C28 C5 123.5(7) . . ?
C29 C28 C33 118.9(7) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(7) . . ?
C9 C8 H8 119.8 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C42 120.5(7) . . ?
C25 C24 C27 120.7(7) . . ?
C23 C24 C27 120.9(6) . . ?
C23 C24 C25 118.4(6) . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(7) . . ?
C45 C44 H44 119.9 . . ?
O5 C27 C24 118.9(6) . . ?
O6 C27 O5 123.8(6) . . ?
O6 C27 C24 117.3(6) . . ?
O2 C13 C10 118.3(6) . . ?
O1 C13 O2 122.2(6) . . ?
O1 C13 C10 119.5(6) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.5(7) . . ?
C32 C33 H33 119.7 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(7) . . ?
C37 C36 H36 119.4 . . ?
C43 C42 C1 120.5(6) . . ?
C47 C42 C1 120.8(6) . . ?
C47 C42 C43 118.8(7) . . ?
C35 C40 H40 119.3 . . ?
C35 C40 C39 121.5(7) . . ?
C39 C40 H40 119.3 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 120.9(7) . . ?
C29 C30 H30 119.5 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0(7) . . ?
C45 C46 H46 120.0 . . ?
C16 C17 C20 121.9(7) . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 C20 119.1(7) . . ?
C44 C45 C48 118.8(7) . . ?
C46 C45 C44 120.1(7) . . ?
C46 C45 C48 121.0(7) . . ?
C30 C31 C32 119.1(7) . . ?
C30 C31 C34 121.6(7) . . ?
C32 C31 C34 119.3(7) . . ?
C28 C29 C30 120.7(7) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.3(7) . . ?
C18 C19 H19 119.4 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(7) . . ?
C12 C11 H11 119.8 . . ?
C40 C39 H39 120.2 . . ?
C38 C39 C40 119.6(7) . . ?
C38 C39 H39 120.2 . . ?
C33 C32 C31 119.9(7) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C15 C16 C17 120.4(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(7) . . ?
C11 C12 H12 119.7 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(7) . . ?
C38 C37 H37 120.0 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
O11 C48 O12 125.0(7) . . ?
O11 C48 C45 117.7(7) . . ?
O12 C48 C45 117.2(7) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.5(7) . . ?
C24 C25 H25 119.7 . . ?
C39 C38 C37 119.4(7) . . ?
C39 C38 C41 121.8(7) . . ?
C37 C38 C41 118.8(7) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(7) . . ?
C23 C22 H22 119.4 . . ?
O10 C41 C38 118.8(7) . . ?
O9 C41 O10 122.0(7) . . ?
O9 C41 C38 119.2(7) . . ?
C24 C23 C22 120.5(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
O3 C20 C17 116.6(7) . . ?
O4 C20 O3 124.7(7) . . ?
O4 C20 C17 118.8(7) . . ?
O8 C34 C31 116.8(7) . . ?
O7 C34 O8 126.1(7) . . ?
O7 C34 C31 117.2(7) . . ?
C52 N2 C55 162(2) . . ?
C52 N2 C56 70.3(19) . . ?
C56 N2 C55 123(3) . . ?
O13 C49 N1 124(2) . . ?
O13 C49 H49 117.9 . . ?
N1 C49 H49 117.9 . . ?
N1 C50 H50A 109.5 . . ?
N1 C50 H50B 109.5 . . ?
N1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O14 C52 N2 137(2) . . ?
O14 C52 H52A 111.6 . . ?
N2 C52 H52A 111.6 . . ?
N1 C51 H51A 109.5 . . ?
N1 C51 H51B 109.5 . . ?
N1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O14 C54 H54A 112.7 . . ?
N12 C54 O14 135(2) . . ?
N12 C54 H54A 112.7 . . ?
N2 C55 H55A 109.5 . . ?
N2 C55 H55B 109.5 . . ?
N2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O15 C57 H57 116.0 . . ?
O15 C57 N17 128(3) . . ?
N17 C57 H57 116.0 . . ?
N2 C56 H52B 109.5 . . ?
N2 C56 H56A 109.5 . . ?
N2 C56 H56B 109.5 . . ?
H52B C56 H56A 109.5 . . ?
H52B C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H54B 109.5 . . ?
H58B C58 H54B 109.5 . . ?
N12 C58 H58A 109.5 . . ?
N12 C58 H58B 109.5 . . ?
N12 C58 H54B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N12 C60 H60A 109.5 . . ?
N12 C60 H60B 109.5 . . ?
N12 C60 H60C 109.5 . . ?
C54 N12 C58 69(2) . . ?
C54 N12 C60 165(3) . . ?
C60 N12 C58 124(3) . . ?
C57 O15 Mn1 145.8(19) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N17 C65 H65A 109.5 . . ?
N17 C65 H65B 109.5 . . ?
N17 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N17 C66 H66A 109.5 . . ?
N17 C66 H66B 109.5 . . ?
N17 C66 H66C 109.5 . . ?
C57 N17 C66 111(5) . . ?
C65 N17 C57 126(3) . . ?
C65 N17 C66 121(5) . . ?
C62 O16 Mn2 126.6(17) . . ?
C62 N18 C63 121.5(3) . . ?
C62 N18 C64 119.8(8) . . ?
C64 N18 C63 117.6(2) . . ?
O17 C53 H53 117.7 . . ?
O17 C53 N65 124.7(10) . . ?
N65 C53 H53 117.7 . . ?
C53 O17 Mn2 134(2) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N65 C59 H59A 109.5 . . ?
N65 C59 H59B 109.5 . . ?
N65 C59 H59C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N65 C61 H61A 109.5 . . ?
N65 C61 H61B 109.5 . . ?
N65 C61 H61C 109.5 . . ?
O16 C62 N18 128.9(12) . . ?
O16 C62 H62 115.5 . . ?
N18 C62 H62 115.5 . . ?
N18 C63 H63A 109.5 . . ?
N18 C63 H63B 109.5 . . ?
N18 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N18 C64 H64A 109.5 . . ?
N18 C64 H64B 109.5 . . ?
N18 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C53 N65 C59 121.5(3) . . ?
C53 N65 C61 120.5(8) . . ?
C61 N65 C59 117.5(2) . . ?

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 O1 C13 O2 107.0(10) . . . . ?
Mn1 O1 C13 C10 -73.0(11) . . . . ?
Mn1 O8 C34 O7 29.1(12) 3_666 . . . ?
Mn1 O8 C34 C31 -150.6(5) 3_666 . . . ?
Mn1 O12 C48 O11 53.3(10) 4_575 . . . ?
Mn1 O12 C48 C45 -125.7(6) 4_575 . . . ?
Mn1 O9 C41 O10 0.5(10) 1_554 . . . ?
Mn1 O9 C41 C38 -178.0(6) 1_554 . . . ?
Mn1 O13 C49 N1 -155(3) . . . . ?
Mn3 O2 C13 O1 -1.4(8) 2_756 . . . ?
Mn3 O2 C13 C10 178.7(5) 2_756 . . . ?
Mn3 O5 C27 O6 102.5(10) . . . . ?
Mn3 O5 C27 C24 -79.6(10) . . . . ?
Mn3 O11 C48 O12 35.6(11) 3_766 . . . ?
Mn3 O11 C48 C45 -145.4(5) 3_766 . . . ?
Mn3 O4 C20 O3 43.8(11) 4_566 . . . ?
Mn3 O4 C20 C17 -134.9(6) 4_566 . . . ?
Mn3 O14 C52 N2 -147(2) . . . . ?
Mn3 O14 C54 N12 97(4) . . . . ?
Mn2 O6 C27 O5 -0.4(8) 4_565 . . . ?
Mn2 O6 C27 C24 -178.4(5) 4_565 . . . ?
Mn2 O3 C20 O4 31.3(12) . . . . ?
Mn2 O3 C20 C17 -149.9(6) . . . . ?
Mn2 O10 C41 O9 103.5(10) 3_666 . . . ?
Mn2 O10 C41 C38 -78.0(11) 3_666 . . . ?
Mn2 O7 C34 O8 53.3(11) 1_554 . . . ?
Mn2 O7 C34 C31 -127.1(6) 1_554 . . . ?
Mn2 O16 C62 N18 137(3) . . . . ?
C4 C21 C26 C25 177.0(7) . . . . ?
C4 C21 C22 C23 -175.9(8) . . . . ?
C4 C5 C6 C1 -1.8(10) . . . . ?
C4 C5 C6 C35 178.0(6) . . . . ?
C4 C5 C28 C33 114.9(8) . . . . ?
C4 C5 C28 C29 -62.0(10) . . . . ?
C4 C3 C14 C15 121.8(8) . . . . ?
C4 C3 C14 C19 -60.1(9) . . . . ?
C1 C2 C3 C4 3.7(10) . . . . ?
C1 C2 C3 C14 -172.4(6) . . . . ?
C1 C6 C35 C36 118.5(8) . . . . ?
C1 C6 C35 C40 -58.9(10) . . . . ?
C21 C4 C5 C6 -176.4(6) . . . . ?
C21 C4 C5 C28 6.7(10) . . . . ?
C21 C4 C3 C2 175.4(6) . . . . ?
C21 C4 C3 C14 -8.5(10) . . . . ?
C21 C26 C25 C24 -0.4(12) . . . . ?
C21 C22 C23 C24 -1.8(14) . . . . ?
C7 C2 C3 C4 -177.6(6) . . . . ?
C7 C2 C3 C14 6.3(10) . . . . ?
C7 C8 C9 C10 -0.4(11) . . . . ?
C5 C4 C21 C26 -64.8(9) . . . . ?
C5 C4 C21 C22 114.4(8) . . . . ?
C5 C4 C3 C2 -2.7(10) . . . . ?
C5 C4 C3 C14 173.4(6) . . . . ?
C5 C6 C35 C36 -61.2(9) . . . . ?
C5 C6 C35 C40 121.3(8) . . . . ?
C5 C28 C33 C32 -175.8(7) . . . . ?
C5 C28 C29 C30 177.3(7) . . . . ?
C10 C11 C12 C7 1.3(12) . . . . ?
C2 C1 C6 C5 2.8(10) . . . . ?
C2 C1 C6 C35 -177.0(6) . . . . ?
C2 C1 C42 C43 121.8(7) . . . . ?
C2 C1 C42 C47 -59.8(9) . . . . ?
C2 C7 C8 C9 178.7(7) . . . . ?
C2 C7 C12 C11 -179.3(7) . . . . ?
C2 C3 C14 C15 -62.1(10) . . . . ?
C2 C3 C14 C19 116.0(8) . . . . ?
C3 C4 C21 C26 117.1(8) . . . . ?
C3 C4 C21 C22 -63.8(9) . . . . ?
C3 C4 C5 C6 1.8(10) . . . . ?
C3 C4 C5 C28 -175.1(6) . . . . ?
C3 C14 C15 C16 178.5(7) . . . . ?
C3 C14 C19 C18 -178.8(7) . . . . ?
C6 C1 C2 C7 177.6(6) . . . . ?
C6 C1 C2 C3 -3.7(10) . . . . ?
C6 C1 C42 C43 -57.1(9) . . . . ?
C6 C1 C42 C47 121.3(7) . . . . ?
C6 C5 C28 C33 -62.0(9) . . . . ?
C6 C5 C28 C29 121.1(8) . . . . ?
C6 C35 C36 C37 -176.1(7) . . . . ?
C6 C35 C40 C39 178.4(7) . . . . ?
C14 C15 C16 C17 -0.1(12) . . . . ?
C14 C19 C18 C17 0.4(12) . . . . ?
O14 C54 N12 C58 175(3) . . . . ?
O14 C54 N12 C60 -34(12) . . . . ?
C35 C36 C37 C38 -2.8(12) . . . . ?
C35 C40 C39 C38 -1.8(12) . . . . ?
C43 C44 C45 C46 -1.6(11) . . . . ?
C43 C44 C45 C48 175.5(7) . . . . ?
C26 C21 C22 C23 3.3(12) . . . . ?
C28 C5 C6 C1 175.1(6) . . . . ?
C28 C5 C6 C35 -5.2(10) . . . . ?
C28 C33 C32 C31 -1.1(12) . . . . ?
C15 C14 C19 C18 -0.6(11) . . . . ?
C8 C7 C2 C1 -67.6(9) . . . . ?
C8 C7 C2 C3 113.7(8) . . . . ?
C8 C7 C12 C11 -1.3(11) . . . . ?
C47 C46 C45 C44 0.7(11) . . . . ?
C47 C46 C45 C48 -176.3(7) . . . . ?
C44 C43 C42 C1 178.8(7) . . . . ?
C44 C43 C42 C47 0.4(11) . . . . ?
C44 C45 C48 O11 -3.8(10) . . . . ?
C44 C45 C48 O12 175.3(7) . . . . ?
C27 C24 C25 C26 -177.3(7) . . . . ?
C27 C24 C23 C22 178.4(8) . . . . ?
C13 C10 C11 C12 179.3(7) . . . . ?
C13 C10 C9 C8 -179.8(7) . . . . ?
C33 C28 C29 C30 0.5(11) . . . . ?
C36 C35 C40 C39 0.9(11) . . . . ?
C36 C37 C38 C39 1.8(12) . . . . ?
C36 C37 C38 C41 -177.7(7) . . . . ?
C42 C1 C2 C7 -1.3(10) . . . . ?
C42 C1 C2 C3 177.4(6) . . . . ?
C42 C1 C6 C5 -178.3(6) . . . . ?
C42 C1 C6 C35 1.9(10) . . . . ?
C42 C43 C44 C45 1.0(11) . . . . ?
C42 C47 C46 C45 0.7(11) . . . . ?
C40 C35 C36 C37 1.4(11) . . . . ?
C40 C39 C38 C37 0.4(12) . . . . ?
C40 C39 C38 C41 180.0(7) . . . . ?
C30 C31 C32 C33 -0.7(12) . . . . ?
C30 C31 C34 O8 167.8(7) . . . . ?
C30 C31 C34 O7 -11.9(11) . . . . ?
C46 C47 C42 C1 -179.7(7) . . . . ?
C46 C47 C42 C43 -1.3(11) . . . . ?
C46 C45 C48 O11 173.3(7) . . . . ?
C46 C45 C48 O12 -7.5(11) . . . . ?
C31 C30 C29 C28 -2.4(12) . . . . ?
C29 C28 C33 C32 1.2(11) . . . . ?
C29 C30 C31 C32 2.4(11) . . . . ?
C29 C30 C31 C34 -176.5(7) . . . . ?
C19 C14 C15 C16 0.5(11) . . . . ?
C11 C10 C13 O2 -170.3(7) . . . . ?
C11 C10 C13 O1 9.7(10) . . . . ?
C11 C10 C9 C8 0.4(11) . . . . ?
C39 C38 C41 O10 -13.7(12) . . . . ?
C39 C38 C41 O9 164.9(8) . . . . ?
C32 C31 C34 O8 -11.1(11) . . . . ?
C32 C31 C34 O7 169.2(8) . . . . ?
C16 C17 C18 C19 -0.1(12) . . . . ?
C16 C17 C20 O3 -171.7(7) . . . . ?
C16 C17 C20 O4 7.1(11) . . . . ?
C12 C7 C2 C1 110.4(8) . . . . ?
C12 C7 C2 C3 -68.3(9) . . . . ?
C12 C7 C8 C9 0.8(10) . . . . ?
C37 C38 C41 O10 165.9(8) . . . . ?
C37 C38 C41 O9 -15.6(12) . . . . ?
C9 C10 C13 O2 9.9(10) . . . . ?
C9 C10 C13 O1 -170.0(7) . . . . ?
C9 C10 C11 C12 -0.9(11) . . . . ?
C18 C17 C16 C15 -0.1(12) . . . . ?
C18 C17 C20 O3 7.1(11) . . . . ?
C18 C17 C20 O4 -174.1(7) . . . . ?
C25 C24 C27 O5 -176.9(7) . . . . ?
C25 C24 C27 O6 1.1(10) . . . . ?
C25 C24 C23 C22 -0.8(12) . . . . ?
C22 C21 C26 C25 -2.2(11) . . . . ?
C23 C24 C27 O5 3.9(11) . . . . ?
C23 C24 C27 O6 -178.0(7) . . . . ?
C23 C24 C25 C26 1.9(11) . . . . ?
C20 C17 C16 C15 178.8(7) . . . . ?
C20 C17 C18 C19 -179.0(7) . . . . ?
C34 C31 C32 C33 178.3(7) . . . . ?
C50 N1 C49 O13 174(2) . . . . ?
C51 N1 C49 O13 22(6) . . . . ?
C55 N2 C52 O14 53(9) . . . . ?
C56 N2 C52 O14 -168(3) . . . . ?
O15 C57 N17 C65 -174(5) . . . . ?
O15 C57 N17 C66 22(7) . . . . ?
N17 C57 O15 Mn1 73(6) . . . . ?
O17 C53 N65 C59 177(3) . . . . ?
O17 C53 N65 C61 -12(5) . . . . ?
C63 N18 C62 O16 -179(4) . . . . ?
C64 N18 C62 O16 -11(6) . . . . ?
N65 C53 O17 Mn2 -67(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.640

# start Validation Reply Form
_vrf_PLAT097_CTH-18              
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PROBLEM: Large Reported Max.  (Positive) Residual Density       2.74 eA-3  
RESPONSE: This is cause by absorption artefacts as the residual density is 
between O1 and O2 of the carboxylate group of the organic molecule.
;
_vrf_PLAT201_CTH-18              
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PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          9 Report
RESPONSE: The material contains disordered N,N-dimethylformamide molecules which 
are coordinated to Mn atoms in the structure and were happy to be solved 
isotropically.
;
_vrf_PLAT220_CTH-18              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.7 Ratio 
RESPONSE: Due to the disordored N,N-dimethylformamide molecules in the structure.
;
# end Validation Reply Form
