# 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_eb21266
_database_code_depnum_ccdc_archive 'CCDC 2233436'
loop_
_audit_author_name
_audit_author_address
'Gary Stephen Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2022-12-29 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_eb21266             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note
RESPONSE: not significant
;
_vrf_PLAT042_eb21266             
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: consequence of solvent, disordered over a symmetry element
;
_vrf_PLAT077_eb21266             
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: consequence of solvent, disordered over a symmetry element
;
# Added during the CSD deposition process: Thursday 29 December 2022 12:50 PM
# end Validation Reply Form

_audit_creation_date             2021-12-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
g.s.nichol@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C24 H44 Br4 Mn4 N8 O8, 2(C2 H3 N), [+ solvents]'
_chemical_formula_sum            'C28.50 H50.75 Br4 Mn4 N10.25 O8'
_chemical_formula_weight         1204.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 O10 N10 Mn4 Br4'
_chemical_oxdiff_usercomment     '@ 120 K EA205'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1989(2)
_cell_length_b                   12.8405(3)
_cell_length_c                   18.4168(3)
_cell_angle_alpha                99.820(2)
_cell_angle_beta                 90.437(2)
_cell_angle_gamma                105.874(2)
_cell_volume                     2282.13(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29932
_cell_measurement_temperature    120.00(11)
_cell_measurement_theta_max      32.4360
_cell_measurement_theta_min      3.7190
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.197
_exptl_absorpt_coefficient_mu    4.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38030
_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_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1195
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0302
0 -1 0 0.0437
-1 0 -1 0.2165
2 0 -1 0.2247
0 0 -1 0.1147
0 0 1 0.1180
-1 0 2 0.1982
0 1 -2 0.0976
0 -1 2 0.0895
2 -1 2 0.2001

_exptl_crystal_recrystallization_method 
'The material was recrystallised from acetonitrile by slow evaporation'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
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
0.0010 0.9979 0.0005 -0.0545 -0.0172 0.0114
-0.0010 -0.9979 -0.0005 0.0545 0.0172 -0.0114
-0.9980 0.0010 -0.9991 0.0002 0.0440 -0.0717
1.9974 -0.0029 -0.9962 -0.0145 0.0284 0.1441
0.0005 -0.0003 -0.9981 -0.0047 0.0388 0.0003
-0.0005 0.0003 0.9981 0.0047 -0.0388 -0.0003
-0.9994 0.0019 1.9953 0.0143 -0.0724 -0.0724
0.0020 0.9973 -1.9957 -0.0639 0.0604 0.0119
-0.0020 -0.9973 1.9957 0.0639 -0.0604 -0.0119
1.9949 -0.9999 1.9977 0.0540 -0.0708 0.1320

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            87672
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.847
_diffrn_reflns_theta_min         3.327
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -6.00   1.00   10.00    --  -24.07 134.00 -49.00   77
  2  ω    -83.00  -6.00   1.00   10.00    --  -24.07 135.00 129.00   77
  3  ω      6.00  85.00   1.00   10.00    --   25.94-135.00  63.00   79
  4  ω      6.00  85.00   1.00   10.00    --   25.94-134.00-116.00   79
  5  ω    -91.00  -7.00   1.00   10.00    --  -24.07 -57.00  30.00   84
  6  ω    -95.00   5.00   1.00   10.00    --  -24.07 -19.00  30.00  100
  7  ω    -93.00  -5.00   1.00   10.00    --  -24.07 -38.00  60.00   88
  8  ω    -20.00  65.00   1.00   10.00    --   25.94 -99.00 120.00   85
  9  ω      7.00  95.00   1.00   10.00    --   25.94  38.00-150.00   88
 10  ω    -20.00  65.00   1.00   10.00    --   25.94 -99.00 -60.00   85
 11  ω     -3.00  97.00   1.00   10.00    --   25.94  19.00  30.00  100
 12  ω      9.00  93.00   1.00   10.00    --   25.94  57.00 -60.00   84
 13  ω     35.00  99.00   1.00   10.00    --   25.94-178.00 -30.00   64
 14  ω    -43.00  39.00   1.00   10.00    --  -24.07  38.00 120.00   82
 15  ω      9.00  93.00   1.00   10.00    --   25.94  57.00 150.00   84
 16  ω      9.00  93.00   1.00   10.00    --   25.94  57.00  30.00   84
 17  ω      9.00  93.00   1.00   10.00    --   25.94  57.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction XCalibur'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0050093000
_diffrn_orient_matrix_UB_12      -0.0546099000
_diffrn_orient_matrix_UB_13      0.0047162000
_diffrn_orient_matrix_UB_21      -0.0052008000
_diffrn_orient_matrix_UB_22      -0.0172472000
_diffrn_orient_matrix_UB_23      -0.0388650000
_diffrn_orient_matrix_UB_31      0.0720620000
_diffrn_orient_matrix_UB_32      0.0113234000
_diffrn_orient_matrix_UB_33      -0.0002234000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12560
_reflns_number_total             15804
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         15804
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+1.4328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          
;
One acetonitrile was modelled as half-occupied and disordered over an inversion centre.


#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

910_ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min).         18 Note
Not significant

#===============================================================================
077_ALERT_4_C Unitcell Contains Non-integer Number of Atoms ..     Please Check
222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.2 Ratio
260_ALERT_2_C Large Average Ueq of Residue Including       C29      0.167 Check
906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.070 Check
976_ALERT_2_C Check Calcd Resid. Dens.  1.00A   From O8             -0.40 eA-3
977_ALERT_2_C Check Negative Difference Density on H5C              -0.32 eA-3
977_ALERT_2_C Check Negative Difference Density on H28A             -0.36 eA-3

Nothing here is serious

#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N11, C30}
3. Uiso/Uaniso restraints and constraints
Uanis(N11) = Uanis(C30)
4. Rigid body (RIGU) restrains
 N11, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N11(0.25) C30(0.25) H11D(0.25) H11E(0.25) H11F(0.25) C29(0.25)
6.a Everything fixed:
 H11D, H11E, H11F
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B), C16(H16A,H16B), C22(H22A,H22B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C14(H14), C20(H20)
6.d Idealised Me refined as rotating group:
 C5(H5C,H5D,H5E), C6(H6C,H6D,H6E), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.84266(2) 0.42611(2) 0.76928(2) 0.01976(5) Uani 1 1 d . . . . .
Br2 Br 0.35952(2) 0.31919(2) 0.51925(2) 0.01796(5) Uani 1 1 d . . . . .
Br3 Br 0.26703(2) 0.71834(2) 0.75017(2) 0.01812(5) Uani 1 1 d . . . . .
Br4 Br 0.29249(2) 0.34775(2) 0.94167(2) 0.01715(5) Uani 1 1 d . . . . .
Mn1 Mn 0.63367(3) 0.49813(2) 0.80636(2) 0.01079(6) Uani 1 1 d . . . . .
Mn2 Mn 0.43655(3) 0.33485(2) 0.65740(2) 0.01128(6) Uani 1 1 d . . . . .
Mn3 Mn 0.43106(3) 0.60089(2) 0.71203(2) 0.01082(6) Uani 1 1 d . . . . .
Mn4 Mn 0.28894(3) 0.40552(2) 0.81346(2) 0.01025(6) Uani 1 1 d . . . . .
O1 O 0.45102(13) 0.56129(11) 0.82323(7) 0.0106(3) Uani 1 1 d . . . . .
O2 O 0.46652(13) 0.34607(11) 0.77864(7) 0.0119(3) Uani 1 1 d . . . . .
O3 O 0.57836(13) 0.50007(11) 0.69027(7) 0.0121(3) Uani 1 1 d . . . . .
O4 O 0.29570(13) 0.43312(11) 0.69703(7) 0.0112(3) Uani 1 1 d . . . . .
O5 O 0.62454(17) 0.45065(14) 0.91774(8) 0.0177(3) Uani 1 1 d . . . . .
H5A H 0.547(3) 0.419(2) 0.9263(14) 0.023(7) Uiso 1 1 d . . . . .
H5B H 0.652(3) 0.496(3) 0.9535(19) 0.059(11) Uiso 1 1 d . . . . .
O6 O 0.62506(17) 0.28467(15) 0.63150(9) 0.0203(3) Uani 1 1 d . . . . .
H6A H 0.622(3) 0.223(3) 0.6196(16) 0.036(9) Uiso 1 1 d . . . . .
H6B H 0.688(3) 0.310(3) 0.6631(17) 0.041(9) Uiso 1 1 d . . . . .
O7 O 0.39006(18) 0.58275(16) 0.58896(9) 0.0226(3) Uani 1 1 d . . . . .
H7A H 0.448(3) 0.611(3) 0.5653(18) 0.049(10) Uiso 1 1 d . . . . .
H7B H 0.375(4) 0.517(3) 0.5665(19) 0.063(12) Uiso 1 1 d . . . . .
O8 O 0.15603(16) 0.51766(14) 0.84383(8) 0.0157(3) Uani 1 1 d . . . . .
H8A H 0.183(3) 0.575(3) 0.8240(16) 0.042(9) Uiso 1 1 d . . . . .
H8B H 0.078(3) 0.495(3) 0.8343(16) 0.043(9) Uiso 1 1 d . . . . .
N1 N 0.71440(16) 0.67228(14) 0.86179(9) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.61225(16) 0.71684(14) 0.88701(9) 0.0114(3) Uani 1 1 d . . . . .
N3 N 0.33889(17) 0.16555(14) 0.68001(9) 0.0133(3) Uani 1 1 d . . . . .
N4 N 0.37434(17) 0.15627(14) 0.74966(9) 0.0136(3) Uani 1 1 d . . . . .
N5 N 0.63093(17) 0.71856(14) 0.69976(9) 0.0142(3) Uani 1 1 d . . . . .
N6 N 0.72190(16) 0.66606(14) 0.66869(9) 0.0141(3) Uani 1 1 d . . . . .
N7 N 0.10505(16) 0.28041(14) 0.75330(9) 0.0128(3) Uani 1 1 d . . . . .
N8 N 0.08426(16) 0.30164(14) 0.68466(8) 0.0122(3) Uani 1 1 d . . . . .
C1 C 0.8293(2) 0.75528(17) 0.87581(11) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.8000(2) 0.85130(18) 0.91064(11) 0.0180(4) Uani 1 1 d . . . . .
H2 H 0.863444 0.921405 0.926410 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6606(2) 0.82396(17) 0.91756(10) 0.0145(4) Uani 1 1 d . . . . .
C4 C 0.47344(19) 0.64315(16) 0.88578(10) 0.0121(4) Uani 1 1 d . . . . .
H4A H 0.462487 0.609421 0.930655 0.015 Uiso 1 1 calc R U . . .
H4B H 0.405842 0.685594 0.885144 0.015 Uiso 1 1 calc R U . . .
C5 C 0.9641(2) 0.7398(2) 0.85405(13) 0.0241(5) Uani 1 1 d . . . . .
H5C H 0.953380 0.661877 0.834309 0.036 Uiso 1 1 calc R U . . .
H5D H 1.028594 0.763494 0.897351 0.036 Uiso 1 1 calc R U . . .
H5E H 0.999077 0.783814 0.816207 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5701(2) 0.89130(19) 0.95015(13) 0.0228(5) Uani 1 1 d . . . . .
H6C H 0.534182 0.866566 0.995379 0.034 Uiso 1 1 calc R U . . .
H6D H 0.494190 0.882619 0.914641 0.034 Uiso 1 1 calc R U . . .
H6E H 0.622681 0.968955 0.961839 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2483(2) 0.06916(17) 0.65242(11) 0.0152(4) Uani 1 1 d . . . . .
C8 C 0.2284(2) -0.00110(18) 0.70415(12) 0.0190(4) Uani 1 1 d . . . . .
H8 H 0.170078 -0.074085 0.698002 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3108(2) 0.05727(17) 0.76615(11) 0.0166(4) Uani 1 1 d . . . . .
C10 C 0.4811(2) 0.24687(16) 0.79343(11) 0.0140(4) Uani 1 1 d . . . . .
H10A H 0.472096 0.244713 0.846673 0.017 Uiso 1 1 calc R U . . .
H10B H 0.572436 0.239495 0.780233 0.017 Uiso 1 1 calc R U . . .
C11 C 0.3316(3) 0.02758(19) 0.83931(12) 0.0246(5) Uani 1 1 d . . . . .
H11A H 0.295476 0.073452 0.877566 0.037 Uiso 1 1 calc R U . . .
H11B H 0.429382 0.039879 0.850345 0.037 Uiso 1 1 calc R U . . .
H11C H 0.283681 -0.050120 0.838114 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1844(2) 0.04711(19) 0.57599(11) 0.0213(4) Uani 1 1 d . . . . .
H12A H 0.242099 0.016714 0.540988 0.032 Uiso 1 1 calc R U . . .
H12B H 0.175147 0.115962 0.563327 0.032 Uiso 1 1 calc R U . . .
H12C H 0.093938 -0.005811 0.573572 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6987(2) 0.82605(17) 0.71283(11) 0.0162(4) Uani 1 1 d . . . . .
C14 C 0.8314(2) 0.84058(19) 0.68806(12) 0.0211(4) Uani 1 1 d . . . . .
H14 H 0.899773 0.908425 0.690249 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8427(2) 0.73735(19) 0.66003(11) 0.0173(4) Uani 1 1 d . . . . .
C16 C 0.6773(2) 0.54591(17) 0.64455(11) 0.0153(4) Uani 1 1 d . . . . .
H16A H 0.639300 0.527716 0.592854 0.018 Uiso 1 1 calc R U . . .
H16B H 0.756139 0.515388 0.646910 0.018 Uiso 1 1 calc R U . . .
C17 C 0.9564(2) 0.6992(2) 0.62429(13) 0.0259(5) Uani 1 1 d . . . . .
H17A H 1.032534 0.763065 0.619657 0.039 Uiso 1 1 calc R U . . .
H17B H 0.924085 0.655727 0.575181 0.039 Uiso 1 1 calc R U . . .
H17C H 0.987073 0.653598 0.654589 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6339(2) 0.91034(18) 0.75030(12) 0.0205(4) Uani 1 1 d . . . . .
H18A H 0.539572 0.874250 0.760166 0.031 Uiso 1 1 calc R U . . .
H18B H 0.634198 0.964121 0.718359 0.031 Uiso 1 1 calc R U . . .
H18C H 0.685311 0.947977 0.796976 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0098(2) 0.18636(17) 0.75731(11) 0.0145(4) Uani 1 1 d . . . . .
C20 C -0.0726(2) 0.14967(18) 0.69146(11) 0.0178(4) Uani 1 1 d . . . . .
H20 H -0.147523 0.085421 0.680132 0.021 Uiso 1 1 calc R U . . .
C21 C -0.0230(2) 0.22540(17) 0.64657(11) 0.0150(4) Uani 1 1 d . . . . .
C22 C 0.16301(18) 0.40679(17) 0.66610(10) 0.0126(4) Uani 1 1 d . . . . .
H22A H 0.164723 0.400835 0.611832 0.015 Uiso 1 1 calc R U . . .
H22B H 0.119879 0.465386 0.685629 0.015 Uiso 1 1 calc R U . . .
C23 C -0.0680(2) 0.2307(2) 0.57053(11) 0.0227(5) Uani 1 1 d . . . . .
H23A H -0.097153 0.297508 0.571434 0.034 Uiso 1 1 calc R U . . .
H23B H -0.144397 0.165918 0.551963 0.034 Uiso 1 1 calc R U . . .
H23C H 0.008048 0.232063 0.538128 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0008(2) 0.13346(19) 0.82387(12) 0.0207(4) Uani 1 1 d . . . . .
H24A H 0.018884 0.061633 0.810723 0.031 Uiso 1 1 calc R U . . .
H24B H -0.090797 0.123535 0.842364 0.031 Uiso 1 1 calc R U . . .
H24C H 0.068610 0.180448 0.862257 0.031 Uiso 1 1 calc R U . . .
N9 N 0.3057(3) 0.8206(3) 1.07186(19) 0.0631(8) Uani 1 1 d . . . . .
N10 N 0.5806(2) 1.05229(19) 0.59182(12) 0.0309(5) Uani 1 1 d . . . . .
N11 N 0.1369(12) 0.5437(13) 0.5170(8) 0.172(6) Uani 0.25 1 d . . P . .
C30 C 0.1369(12) 0.5437(13) 0.5170(8) 0.172(6) Uani 0.25 1 d . . P . .
H11D H 0.145290 0.535140 0.569260 0.257 Uiso 0.25 1 d . U P . .
H11E H 0.157100 0.616880 0.511510 0.257 Uiso 0.25 1 d . U P . .
H11F H 0.178930 0.497600 0.485750 0.257 Uiso 0.25 1 d . U P . .
C25 C 0.2206(3) 0.7405(3) 1.05368(17) 0.0414(7) Uani 1 1 d . . . . .
C26 C 0.1126(3) 0.6380(2) 1.03289(15) 0.0365(6) Uani 1 1 d . . . . .
H26A H 0.114063 0.589955 1.068730 0.055 Uiso 1 1 calc R U . . .
H26B H 0.127110 0.601186 0.983691 0.055 Uiso 1 1 calc R U . . .
H26C H 0.023983 0.653892 1.032240 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5105(2) 0.9652(2) 0.58502(12) 0.0235(5) Uani 1 1 d . . . . .
C28 C 0.4214(3) 0.8533(2) 0.57591(14) 0.0305(5) Uani 1 1 d . . . . .
H28A H 0.465755 0.802690 0.546793 0.046 Uiso 1 1 calc R U . . .
H28B H 0.335037 0.849166 0.550297 0.046 Uiso 1 1 calc R U . . .
H28C H 0.403386 0.832774 0.624489 0.046 Uiso 1 1 calc R U . . .
C29 C 0.000000 0.500000 0.500000 0.158(8) Uani 0.5 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.5981(3) . ?
Br2 Mn2 2.6153(3) . ?
Br3 Mn3 2.5697(3) . ?
Br4 Mn4 2.5957(3) . ?
Mn1 O1 2.2301(13) . ?
Mn1 O2 2.1920(14) . ?
Mn1 O3 2.2131(13) . ?
Mn1 O5 2.2330(15) . ?
Mn1 N1 2.2185(17) . ?
Mn2 O2 2.2261(13) . ?
Mn2 O3 2.1976(14) . ?
Mn2 O4 2.2095(13) . ?
Mn2 O6 2.2195(16) . ?
Mn2 N3 2.2409(17) . ?
Mn3 O1 2.2135(13) . ?
Mn3 O3 2.2337(14) . ?
Mn3 O4 2.1880(14) . ?
Mn3 O7 2.2625(16) . ?
Mn3 N5 2.2198(17) . ?
Mn4 O1 2.1977(14) . ?
Mn4 O2 2.2092(13) . ?
Mn4 O4 2.2307(13) . ?
Mn4 O8 2.2424(15) . ?
Mn4 N7 2.2447(17) . ?
O1 C4 1.391(2) . ?
O2 C10 1.393(2) . ?
O3 C16 1.389(2) . ?
O4 C22 1.394(2) . ?
O5 H5A 0.81(3) . ?
O5 H5B 0.79(4) . ?
O6 H6A 0.77(3) . ?
O6 H6B 0.82(3) . ?
O7 H7A 0.78(3) . ?
O7 H7B 0.85(4) . ?
O8 H8A 0.86(3) . ?
O8 H8B 0.78(3) . ?
N1 N2 1.368(2) . ?
N1 C1 1.339(3) . ?
N2 C3 1.346(3) . ?
N2 C4 1.469(2) . ?
N3 N4 1.363(2) . ?
N3 C7 1.340(3) . ?
N4 C9 1.346(3) . ?
N4 C10 1.470(3) . ?
N5 N6 1.364(2) . ?
N5 C13 1.343(3) . ?
N6 C15 1.348(3) . ?
N6 C16 1.471(3) . ?
N7 N8 1.365(2) . ?
N7 C19 1.341(3) . ?
N8 C21 1.347(2) . ?
N8 C22 1.467(2) . ?
C1 C2 1.398(3) . ?
C1 C5 1.491(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 C6 1.492(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
C7 C8 1.400(3) . ?
C7 C12 1.495(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C9 C11 1.490(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.405(3) . ?
C13 C18 1.493(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(3) . ?
C15 C17 1.494(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.404(3) . ?
C19 C24 1.491(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C21 C23 1.489(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N9 C25 1.146(4) . ?
N10 C27 1.137(3) . ?
N11 H11D 0.9932 . ?
N11 H11E 0.9287 . ?
N11 H11F 0.9439 . ?
N11 C29 1.367(12) . ?
C25 C26 1.456(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.455(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 Br1 172.77(4) . . ?
O1 Mn1 O5 92.26(5) . . ?
O2 Mn1 Br1 100.94(4) . . ?
O2 Mn1 O1 78.34(5) . . ?
O2 Mn1 O3 78.41(5) . . ?
O2 Mn1 O5 82.67(6) . . ?
O2 Mn1 N1 151.10(5) . . ?
O3 Mn1 Br1 92.24(4) . . ?
O3 Mn1 O1 80.55(5) . . ?
O3 Mn1 O5 160.75(6) . . ?
O3 Mn1 N1 106.85(6) . . ?
O5 Mn1 Br1 94.80(4) . . ?
N1 Mn1 Br1 107.12(4) . . ?
N1 Mn1 O1 74.69(5) . . ?
N1 Mn1 O5 88.15(6) . . ?
O2 Mn2 Br2 170.61(4) . . ?
O2 Mn2 N3 74.10(5) . . ?
O3 Mn2 Br2 106.10(4) . . ?
O3 Mn2 O2 78.01(5) . . ?
O3 Mn2 O4 78.36(5) . . ?
O3 Mn2 O6 84.12(6) . . ?
O3 Mn2 N3 150.56(5) . . ?
O4 Mn2 Br2 92.39(3) . . ?
O4 Mn2 O2 80.07(5) . . ?
O4 Mn2 O6 162.34(6) . . ?
O4 Mn2 N3 105.56(6) . . ?
O6 Mn2 Br2 94.56(5) . . ?
O6 Mn2 O2 94.26(6) . . ?
O6 Mn2 N3 88.69(6) . . ?
N3 Mn2 Br2 102.89(4) . . ?
O1 Mn3 Br3 94.30(3) . . ?
O1 Mn3 O3 80.47(5) . . ?
O1 Mn3 O7 161.85(6) . . ?
O1 Mn3 N5 104.08(6) . . ?
O3 Mn3 Br3 174.57(4) . . ?
O3 Mn3 O7 89.57(6) . . ?
O4 Mn3 Br3 102.50(4) . . ?
O4 Mn3 O1 78.96(5) . . ?
O4 Mn3 O3 78.04(5) . . ?
O4 Mn3 O7 84.18(6) . . ?
O4 Mn3 N5 150.92(6) . . ?
O7 Mn3 Br3 95.86(5) . . ?
N5 Mn3 Br3 106.04(5) . . ?
N5 Mn3 O3 74.08(6) . . ?
N5 Mn3 O7 87.49(6) . . ?
O1 Mn4 Br4 105.20(3) . . ?
O1 Mn4 O2 78.67(5) . . ?
O1 Mn4 O4 78.39(5) . . ?
O1 Mn4 O8 83.12(6) . . ?
O1 Mn4 N7 151.05(5) . . ?
O2 Mn4 Br4 93.13(4) . . ?
O2 Mn4 O4 79.98(5) . . ?
O2 Mn4 O8 161.33(6) . . ?
O2 Mn4 N7 106.03(6) . . ?
O4 Mn4 Br4 171.55(4) . . ?
O4 Mn4 O8 92.38(5) . . ?
O4 Mn4 N7 74.50(5) . . ?
O8 Mn4 Br4 95.62(4) . . ?
O8 Mn4 N7 88.01(6) . . ?
N7 Mn4 Br4 103.05(4) . . ?
Mn3 O1 Mn1 98.01(5) . . ?
Mn4 O1 Mn1 100.35(5) . . ?
Mn4 O1 Mn3 100.69(5) . . ?
C4 O1 Mn1 110.17(11) . . ?
C4 O1 Mn3 120.69(12) . . ?
C4 O1 Mn4 122.60(11) . . ?
Mn1 O2 Mn2 100.93(5) . . ?
Mn1 O2 Mn4 101.19(6) . . ?
Mn4 O2 Mn2 98.40(5) . . ?
C10 O2 Mn1 120.82(11) . . ?
C10 O2 Mn2 109.71(11) . . ?
C10 O2 Mn4 121.81(11) . . ?
Mn1 O3 Mn3 97.91(5) . . ?
Mn2 O3 Mn1 101.17(5) . . ?
Mn2 O3 Mn3 100.56(5) . . ?
C16 O3 Mn1 120.50(12) . . ?
C16 O3 Mn2 122.23(11) . . ?
C16 O3 Mn3 110.24(12) . . ?
Mn2 O4 Mn4 98.26(5) . . ?
Mn3 O4 Mn2 101.63(5) . . ?
Mn3 O4 Mn4 100.45(5) . . ?
C22 O4 Mn2 121.35(12) . . ?
C22 O4 Mn3 121.53(12) . . ?
C22 O4 Mn4 109.45(10) . . ?
Mn1 O5 H5A 112.0(18) . . ?
Mn1 O5 H5B 120(3) . . ?
H5A O5 H5B 105(3) . . ?
Mn2 O6 H6A 121(2) . . ?
Mn2 O6 H6B 115(2) . . ?
H6A O6 H6B 106(3) . . ?
Mn3 O7 H7A 119(2) . . ?
Mn3 O7 H7B 113(2) . . ?
H7A O7 H7B 99(3) . . ?
Mn4 O8 H8A 110(2) . . ?
Mn4 O8 H8B 119(2) . . ?
H8A O8 H8B 107(3) . . ?
N2 N1 Mn1 111.91(12) . . ?
C1 N1 Mn1 142.59(14) . . ?
C1 N1 N2 105.26(16) . . ?
N1 N2 C4 118.43(16) . . ?
C3 N2 N1 111.96(16) . . ?
C3 N2 C4 129.16(16) . . ?
N4 N3 Mn2 111.26(12) . . ?
C7 N3 Mn2 143.39(14) . . ?
C7 N3 N4 105.08(16) . . ?
N3 N4 C10 118.56(16) . . ?
C9 N4 N3 112.45(16) . . ?
C9 N4 C10 128.75(17) . . ?
N6 N5 Mn3 111.84(12) . . ?
C13 N5 Mn3 142.77(14) . . ?
C13 N5 N6 105.38(16) . . ?
N5 N6 C16 119.20(15) . . ?
C15 N6 N5 112.02(17) . . ?
C15 N6 C16 128.61(17) . . ?
N8 N7 Mn4 110.89(11) . . ?
C19 N7 Mn4 143.50(13) . . ?
C19 N7 N8 105.44(15) . . ?
N7 N8 C22 118.72(15) . . ?
C21 N8 N7 111.92(16) . . ?
C21 N8 C22 128.69(16) . . ?
N1 C1 C2 110.18(18) . . ?
N1 C1 C5 121.43(19) . . ?
C2 C1 C5 128.4(2) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 C1 106.34(18) . . ?
C3 C2 H2 126.8 . . ?
N2 C3 C2 106.25(17) . . ?
N2 C3 C6 122.56(18) . . ?
C2 C3 C6 131.2(2) . . ?
O1 C4 N2 109.30(14) . . ?
O1 C4 H4A 109.8 . . ?
O1 C4 H4B 109.8 . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C1 C5 H5C 109.5 . . ?
C1 C5 H5D 109.5 . . ?
C1 C5 H5E 109.5 . . ?
H5C C5 H5D 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
C3 C6 H6C 109.5 . . ?
C3 C6 H6D 109.5 . . ?
C3 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
N3 C7 C8 110.34(18) . . ?
N3 C7 C12 121.33(19) . . ?
C8 C7 C12 128.3(2) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 C7 106.15(19) . . ?
C9 C8 H8 126.9 . . ?
N4 C9 C8 105.97(18) . . ?
N4 C9 C11 122.58(19) . . ?
C8 C9 C11 131.4(2) . . ?
O2 C10 N4 108.53(15) . . ?
O2 C10 H10A 110.0 . . ?
O2 C10 H10B 110.0 . . ?
N4 C10 H10A 110.0 . . ?
N4 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 C14 109.71(19) . . ?
N5 C13 C18 121.21(18) . . ?
C14 C13 C18 129.1(2) . . ?
C13 C14 H14 126.8 . . ?
C15 C14 C13 106.50(19) . . ?
C15 C14 H14 126.8 . . ?
N6 C15 C14 106.36(18) . . ?
N6 C15 C17 121.6(2) . . ?
C14 C15 C17 132.0(2) . . ?
O3 C16 N6 109.15(15) . . ?
O3 C16 H16A 109.9 . . ?
O3 C16 H16B 109.9 . . ?
N6 C16 H16A 109.9 . . ?
N6 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 C20 109.89(18) . . ?
N7 C19 C24 121.96(18) . . ?
C20 C19 C24 128.14(19) . . ?
C19 C20 H20 126.9 . . ?
C21 C20 C19 106.29(18) . . ?
C21 C20 H20 126.9 . . ?
N8 C21 C20 106.44(17) . . ?
N8 C21 C23 122.43(19) . . ?
C20 C21 C23 131.13(19) . . ?
O4 C22 N8 108.92(15) . . ?
O4 C22 H22A 109.9 . . ?
O4 C22 H22B 109.9 . . ?
N8 C22 H22A 109.9 . . ?
N8 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H11D N11 H11E 112.7 . . ?
H11D N11 H11F 111.4 . . ?
H11E N11 H11F 117.4 . . ?
C29 N11 H11D 102.4 . . ?
C29 N11 H11E 106.1 . . ?
C29 N11 H11F 105.2 . . ?
N9 C25 C26 178.2(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C27 C28 179.6(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N11 C29 N11 180.0 . 2_566 ?

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
O5 H5A Br4 0.81(3) 2.54(3) 3.3440(17) 169(2) . yes
O5 H5B Br4 0.79(4) 2.47(4) 3.2563(17) 170(3) 2_667 yes
O6 H6A N10 0.77(3) 2.09(3) 2.856(3) 171(3) 1_545 yes
O6 H6B Br1 0.82(3) 2.49(3) 3.2862(18) 163(3) . yes
O7 H7A Br2 0.78(3) 2.58(3) 3.3548(17) 173(3) 2_666 yes
O7 H7B Br2 0.85(4) 2.50(4) 3.3366(19) 169(3) . yes
O8 H8A Br3 0.86(3) 2.45(3) 3.2936(17) 171(3) . yes
O8 H8B Br1 0.78(3) 2.53(3) 3.2877(16) 165(3) 1_455 yes

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 C4 N2 42.97(17) . . . . ?
Mn1 O2 C10 N4 -162.69(11) . . . . ?
Mn1 O3 C16 N6 -70.01(18) . . . . ?
Mn1 N1 N2 C3 -177.09(12) . . . . ?
Mn1 N1 N2 C4 9.90(19) . . . . ?
Mn1 N1 C1 C2 174.34(16) . . . . ?
Mn1 N1 C1 C5 -4.7(3) . . . . ?
Mn2 O2 C10 N4 -46.06(16) . . . . ?
Mn2 O3 C16 N6 160.39(11) . . . . ?
Mn2 O4 C22 N8 67.60(17) . . . . ?
Mn2 N3 N4 C9 176.40(13) . . . . ?
Mn2 N3 N4 C10 -8.8(2) . . . . ?
Mn2 N3 C7 C8 -173.87(17) . . . . ?
Mn2 N3 C7 C12 6.9(3) . . . . ?
Mn3 O1 C4 N2 -70.03(17) . . . . ?
Mn3 O3 C16 N6 42.78(17) . . . . ?
Mn3 O4 C22 N8 -161.81(11) . . . . ?
Mn3 N5 N6 C15 178.99(13) . . . . ?
Mn3 N5 N6 C16 3.3(2) . . . . ?
Mn3 N5 C13 C14 -179.69(17) . . . . ?
Mn3 N5 C13 C18 1.7(3) . . . . ?
Mn4 O1 C4 N2 160.50(11) . . . . ?
Mn4 O2 C10 N4 67.82(17) . . . . ?
Mn4 O4 C22 N8 -45.56(16) . . . . ?
Mn4 N7 N8 C21 177.91(13) . . . . ?
Mn4 N7 N8 C22 -10.65(19) . . . . ?
Mn4 N7 C19 C20 -175.34(17) . . . . ?
Mn4 N7 C19 C24 4.1(3) . . . . ?
N1 N2 C3 C2 1.3(2) . . . . ?
N1 N2 C3 C6 -179.19(18) . . . . ?
N1 N2 C4 O1 -36.2(2) . . . . ?
N1 C1 C2 C3 -0.1(2) . . . . ?
N2 N1 C1 C2 0.8(2) . . . . ?
N2 N1 C1 C5 -178.22(18) . . . . ?
N3 N4 C9 C8 -0.5(2) . . . . ?
N3 N4 C9 C11 -179.36(18) . . . . ?
N3 N4 C10 O2 37.4(2) . . . . ?
N3 C7 C8 C9 0.6(2) . . . . ?
N4 N3 C7 C8 -0.9(2) . . . . ?
N4 N3 C7 C12 179.86(18) . . . . ?
N5 N6 C15 C14 1.3(2) . . . . ?
N5 N6 C15 C17 -177.48(18) . . . . ?
N5 N6 C16 O3 -31.5(2) . . . . ?
N5 C13 C14 C15 -0.7(2) . . . . ?
N6 N5 C13 C14 1.5(2) . . . . ?
N6 N5 C13 C18 -177.10(17) . . . . ?
N7 N8 C21 C20 -1.4(2) . . . . ?
N7 N8 C21 C23 179.21(18) . . . . ?
N7 N8 C22 O4 38.7(2) . . . . ?
N7 C19 C20 C21 0.3(2) . . . . ?
N8 N7 C19 C20 -1.1(2) . . . . ?
N8 N7 C19 C24 178.30(18) . . . . ?
C1 N1 N2 C3 -1.3(2) . . . . ?
C1 N1 N2 C4 -174.36(16) . . . . ?
C1 C2 C3 N2 -0.7(2) . . . . ?
C1 C2 C3 C6 179.8(2) . . . . ?
C3 N2 C4 O1 152.13(18) . . . . ?
C4 N2 C3 C2 173.36(18) . . . . ?
C4 N2 C3 C6 -7.1(3) . . . . ?
C5 C1 C2 C3 178.9(2) . . . . ?
C7 N3 N4 C9 0.9(2) . . . . ?
C7 N3 N4 C10 175.73(16) . . . . ?
C7 C8 C9 N4 0.0(2) . . . . ?
C7 C8 C9 C11 178.6(2) . . . . ?
C9 N4 C10 O2 -148.68(19) . . . . ?
C10 N4 C9 C8 -174.72(18) . . . . ?
C10 N4 C9 C11 6.4(3) . . . . ?
C12 C7 C8 C9 179.8(2) . . . . ?
C13 N5 N6 C15 -1.8(2) . . . . ?
C13 N5 N6 C16 -177.44(16) . . . . ?
C13 C14 C15 N6 -0.4(2) . . . . ?
C13 C14 C15 C17 178.3(2) . . . . ?
C15 N6 C16 O3 153.59(18) . . . . ?
C16 N6 C15 C14 176.51(18) . . . . ?
C16 N6 C15 C17 -2.3(3) . . . . ?
C18 C13 C14 C15 177.7(2) . . . . ?
C19 N7 N8 C21 1.6(2) . . . . ?
C19 N7 N8 C22 173.01(16) . . . . ?
C19 C20 C21 N8 0.7(2) . . . . ?
C19 C20 C21 C23 180.0(2) . . . . ?
C21 N8 C22 O4 -151.54(18) . . . . ?
C22 N8 C21 C20 -171.79(18) . . . . ?
C22 N8 C21 C23 8.8(3) . . . . ?
C24 C19 C20 C21 -179.1(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id EA205
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.228
_oxdiff_exptl_absorpt_empirical_full_min 0.717
####################################################################### 
# 
# 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_eb21208
_database_code_depnum_ccdc_archive 'CCDC 2233438'
loop_
_audit_author_name
_audit_author_address
'Gary Stephen Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2022-12-29 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H102 Mn14 N8 O50, 1[C3H6O], 1[C2H3N]'
_chemical_formula_sum            'C73 H111 Mn14 N9 O51'
_chemical_formula_weight         2699.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H53 Mn7 N4 O25'
_chemical_oxdiff_usercomment     '@ 120 K EA9-acetone'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   15.1080(2)
_cell_length_b                   20.4454(4)
_cell_length_c                   76.1586(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23524.6(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21006
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      28.3420
_cell_measurement_theta_min      3.3850
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93295
_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_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 -4 -59 0.0639
-1 27 -38 0.0594
15 19 31 0.0532
-1 -27 32 0.0311
-20 2 -32 0.0597
-18 14 27 0.0470
21 -5 19 0.0264
15 -16 -46 0.0612
-20 -8 20 0.0371
19 9 -35 0.0574
12 8 -83 0.0855

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of acetone and acetonitrile  by vapour diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
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
-17.4967 -4.2596 -59.1092 0.0049 0.0084 1.0000
-1.3702 26.8614 -38.2294 0.6048 0.7900 0.1009
14.8718 18.7985 31.4885 0.3332 0.4334 -0.8374
-0.5655 -27.5000 31.8970 -0.6080 -0.7939 0.0096
-20.2896 2.4279 -31.5142 0.3567 -0.0835 0.9305
-17.9829 13.6372 27.3624 0.8534 -0.2031 0.4800
20.6244 -5.2177 18.7961 -0.4912 0.1158 -0.8633
15.0693 -16.2281 -46.0398 -0.9397 0.2242 -0.2581
-19.9925 -8.3296 20.3511 0.2680 -0.6474 0.7134
19.1364 8.5279 -34.9268 -0.3042 0.7341 -0.6072
12.1646 7.6217 -83.4676 -0.3821 0.9202 -0.0857

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       97
_diffrn_reflns_limit_l_min       -97
_diffrn_reflns_number            49597
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_min         3.138
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  22.00   0.30   15.00    --  -17.45 -77.00-121.00  210
  2  ω    -42.00  60.00   0.30   15.00    --   19.01 -77.00-121.00  340
  3  ω    -42.00  24.00   0.30   15.00    --  -17.45 -77.00  90.00  220
  4  ω    -55.00  18.20   0.30   15.00    --  -17.45  77.00   4.00  244
  5  ω    -52.00   8.00   0.30   15.00    --  -17.45  77.00 -30.00  200
  6  ω    -41.00  38.50   0.30   15.00    --   19.01 -77.00 150.00  265
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0206249000
_diffrn_orient_matrix_UB_12      0.0272404000
_diffrn_orient_matrix_UB_13      0.0040591000
_diffrn_orient_matrix_UB_21      0.0169420000
_diffrn_orient_matrix_UB_22      0.0208010000
_diffrn_orient_matrix_UB_23      -0.0066555000
_diffrn_orient_matrix_UB_31      -0.0385961000
_diffrn_orient_matrix_UB_32      -0.0054697000
_diffrn_orient_matrix_UB_33      -0.0050982000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5755
_reflns_number_total             6437
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.069
_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     347
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+93.3957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          
;
Some of the acetate ligands were modelled as disorded, consistent with elongated ellipsoids.  Solvent acetone and acetonitrile was handled with the solvent mask routine of Olex2.


#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

213_ALERT_2_C Atom C17A            has ADP max/min Ratio .....        3.3 prolat
220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        5.2 Ratio
222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        6.7 Ratio
250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note
906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.159 Check
910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).         10 Note
911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report

All noted, but not significant.

#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O12-C16A \\sim O11-C16A \\sim O12-C16 \\sim O11-C16
 with sigma of 0.02
 C17A-C16A \\sim C17-C16
 with sigma of 0.02
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
3. Rigid bond restraints
 C10, C11A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11, O12, C16A, C17A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C10 \\sim C11A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C10 \\sim C11: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O11 \\sim O12 \\sim C16A \\sim C17A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C11) = Uanis(C11A)
5. Rigid body (RIGU) restrains
 O11, O12, C16A, C17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11, O12, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(2)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(2)
 Fixed Sof: H8A(0.5) H8B(0.5) H8C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
7.b Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C11A(H11D,H11E,H11F), C17(H17A,H17B,H17C), C17A(H17D,
 H17E,H17F)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2)
7.d Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
;
_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 0.92447(2) 0.30642(2) 0.47867(2) 0.01498(8) Uani 1 1 d . . . . .
Mn2 Mn 0.79538(2) 0.28532(2) 0.44511(2) 0.01712(8) Uani 1 1 d . . . . .
Mn3 Mn 0.74435(2) 0.34888(2) 0.40497(2) 0.02381(9) Uani 1 1 d . . . . .
Mn4 Mn 0.875000 0.44326(3) 0.375000 0.02625(12) Uani 1 2 d S T P C .
O1 O 0.79132(9) 0.33625(7) 0.47047(2) 0.0158(3) Uani 1 1 d . . . . .
O2 O 0.90141(10) 0.32408(8) 0.50558(2) 0.0210(3) Uani 1 1 d . . . . .
O3 O 0.89961(10) 0.20586(8) 0.48046(2) 0.0213(3) Uani 1 1 d . . . . .
O4 O 0.81435(10) 0.19131(8) 0.45676(2) 0.0210(3) Uani 1 1 d . . . . .
O5 O 0.66004(10) 0.26659(9) 0.44104(2) 0.0278(4) Uani 1 1 d . . . . .
O6 O 0.62781(11) 0.30098(10) 0.41380(2) 0.0327(4) Uani 1 1 d . . . . .
O7 O 0.77287(10) 0.38254(8) 0.43105(2) 0.0223(3) Uani 1 1 d . . . . .
O8 O 0.80938(10) 0.46163(7) 0.44937(2) 0.0190(3) Uani 1 1 d . . . . .
O9 O 0.85603(12) 0.51429(8) 0.39229(2) 0.0312(4) Uani 1 1 d . . . . .
O10 O 0.92713(10) 0.48363(8) 0.41658(2) 0.0225(3) Uani 1 1 d . . . . .
O11 O 0.67344(13) 0.43345(9) 0.39639(2) 0.0366(4) Uani 1 1 d D U . . .
O12 O 0.73247(12) 0.45124(9) 0.37007(2) 0.0293(4) Uani 1 1 d D U . . .
O13 O 0.875000 0.375000 0.35829(3) 0.0251(5) Uani 1 2 d S T P . .
N1 N 0.65128(11) 0.37179(9) 0.47953(2) 0.0170(4) Uani 1 1 d . . . . .
N2 N 0.68081(11) 0.43464(9) 0.48146(2) 0.0176(4) Uani 1 1 d . . . . .
C00U C 0.86659(16) 0.09733(12) 0.47193(3) 0.0266(5) Uani 1 1 d . . . . .
H00A H 0.812134 0.081079 0.477397 0.040 Uiso 1 1 calc R U . . .
H00B H 0.917151 0.087456 0.479546 0.040 Uiso 1 1 calc R U . . .
H00C H 0.874891 0.076043 0.460523 0.040 Uiso 1 1 calc R U . . .
C1 C 0.60859(14) 0.47256(11) 0.48079(3) 0.0211(4) Uani 1 1 d . . . . .
C2 C 0.53308(14) 0.43385(12) 0.47863(3) 0.0234(5) Uani 1 1 d . . . . .
H2 H 0.473606 0.448638 0.477837 0.028 Uiso 1 1 calc R U . . .
C3 C 0.56203(14) 0.36994(12) 0.47789(3) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.71719(13) 0.31880(11) 0.48067(3) 0.0170(4) Uani 1 1 d . . . . .
H4A H 0.735157 0.312188 0.493044 0.020 Uiso 1 1 calc R U . . .
H4B H 0.691401 0.277442 0.476251 0.020 Uiso 1 1 calc R U . . .
C5 C 0.61760(16) 0.54513(12) 0.48151(3) 0.0272(5) Uani 1 1 d . . . . .
H5A H 0.680406 0.556840 0.482186 0.041 Uiso 1 1 calc R U . . .
H5B H 0.586712 0.561847 0.491896 0.041 Uiso 1 1 calc R U . . .
H5C H 0.591592 0.564413 0.470916 0.041 Uiso 1 1 calc R U . . .
C6 C 0.51171(14) 0.30770(12) 0.47571(3) 0.0266(5) Uani 1 1 d . . . . .
H6A H 0.538670 0.281623 0.466332 0.040 Uiso 1 1 calc R U . . .
H6B H 0.450165 0.317641 0.472641 0.040 Uiso 1 1 calc R U . . .
H6C H 0.513218 0.282958 0.486726 0.040 Uiso 1 1 calc R U . . .
C7 C 0.875000 0.375000 0.51337(4) 0.0175(6) Uani 1 2 d S T P . .
C8 C 0.875000 0.375000 0.53306(4) 0.0200(6) Uani 1 2 d S T P . .
H8A H 0.862859 0.330708 0.537354 0.030 Uiso 0.5 1 calc R U P A -1
H8B H 0.829162 0.404915 0.537354 0.030 Uiso 0.5 1 calc R U P A -1
H8C H 0.932979 0.389376 0.537354 0.030 Uiso 0.5 1 calc R U P A -1
C9 C 0.85981(13) 0.17026(11) 0.46937(3) 0.0179(4) Uani 1 1 d . . . . .
C10 C 0.61052(16) 0.26982(14) 0.42765(3) 0.0319(6) Uani 1 1 d D U . . .
C11 C 0.5283(7) 0.2257(7) 0.42741(17) 0.042(2) Uani 0.62(3) 1 d D U P B 1
H11A H 0.521838 0.204184 0.438847 0.063 Uiso 0.62(3) 1 calc R U P B 1
H11B H 0.475613 0.252208 0.425017 0.063 Uiso 0.62(3) 1 calc R U P B 1
H11C H 0.534851 0.192443 0.418232 0.063 Uiso 0.62(3) 1 calc R U P B 1
C11A C 0.5167(9) 0.2460(12) 0.4305(3) 0.042(2) Uani 0.38(3) 1 d D U P B 2
H11D H 0.513023 0.222726 0.441718 0.063 Uiso 0.38(3) 1 calc R U P B 2
H11E H 0.476254 0.283492 0.430662 0.063 Uiso 0.38(3) 1 calc R U P B 2
H11F H 0.499969 0.216359 0.420936 0.063 Uiso 0.38(3) 1 calc R U P B 2
C12 C 0.75377(14) 0.43380(11) 0.43949(3) 0.0184(4) Uani 1 1 d . . . . .
C13 C 0.66275(15) 0.46175(14) 0.43780(3) 0.0319(6) Uani 1 1 d . . . . .
H13A H 0.620401 0.433311 0.443858 0.048 Uiso 1 1 calc R U . . .
H13B H 0.646848 0.464820 0.425352 0.048 Uiso 1 1 calc R U . . .
H13C H 0.661337 0.505445 0.443082 0.048 Uiso 1 1 calc R U . . .
C14 C 0.87813(16) 0.52252(12) 0.40815(3) 0.0249(5) Uani 1 1 d . . . . .
C15 C 0.84253(19) 0.58207(13) 0.41711(3) 0.0355(6) Uani 1 1 d . . . . .
H15A H 0.779844 0.575427 0.419888 0.053 Uiso 1 1 calc R U . . .
H15B H 0.848779 0.619974 0.409327 0.053 Uiso 1 1 calc R U . . .
H15C H 0.875659 0.589823 0.427971 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6804(17) 0.4679(14) 0.3826(2) 0.032(5) Uani 0.42(4) 1 d D . P C 1
C16A C 0.6698(12) 0.4567(11) 0.38127(17) 0.030(4) Uani 0.58(4) 1 d D U P C 2
C17 C 0.5928(11) 0.4996(12) 0.3758(2) 0.051(4) Uani 0.42(4) 1 d D . P C 1
H17A H 0.605217 0.525125 0.365222 0.077 Uiso 0.42(4) 1 calc R U P C 1
H17B H 0.549874 0.465194 0.373106 0.077 Uiso 0.42(4) 1 calc R U P C 1
H17C H 0.568516 0.528461 0.384913 0.077 Uiso 0.42(4) 1 calc R U P C 1
C17A C 0.6134(17) 0.5193(10) 0.3790(2) 0.089(6) Uani 0.58(4) 1 d D U P C 2
H17D H 0.615129 0.533307 0.366713 0.134 Uiso 0.58(4) 1 calc R U P C 2
H17E H 0.552105 0.510144 0.382416 0.134 Uiso 0.58(4) 1 calc R U P C 2
H17F H 0.637314 0.554101 0.386488 0.134 Uiso 0.58(4) 1 calc R U P C 2


_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 2.1929(14) . ?
Mn1 O1 2.3394(15) 2_655 ?
Mn1 O2 2.1094(14) . ?
Mn1 O3 2.0944(16) . ?
Mn1 O8 2.2749(14) 2_655 ?
Mn1 N2 2.2043(18) 2_655 ?
Mn2 O1 2.1948(14) . ?
Mn2 O4 2.1363(16) . ?
Mn2 O5 2.1033(16) . ?
Mn2 O7 2.2831(16) . ?
Mn2 O8 2.2190(15) 2_655 ?
Mn2 O10 2.2461(14) 2_655 ?
Mn3 Mn4 3.1381(4) 2_655 ?
Mn3 Mn4 3.1381(4) 4 ?
Mn3 O6 2.1241(18) . ?
Mn3 O7 2.1461(14) . ?
Mn3 O10 2.2437(16) 2_655 ?
Mn3 O11 2.1364(18) . ?
Mn3 O12 2.1721(15) 4 ?
Mn3 O13 2.2806(10) 3_655 ?
Mn4 O9 1.9812(17) 3_655 ?
Mn4 O9 1.9813(17) . ?
Mn4 O12 2.1920(18) . ?
Mn4 O12 2.1920(18) 3_655 ?
Mn4 O13 1.8887(14) . ?
Mn4 O13 1.8886(14) 3_655 ?
O1 C4 1.409(2) . ?
O2 C7 1.263(2) . ?
O3 C9 1.267(3) . ?
O4 C9 1.257(3) . ?
O5 C10 1.267(3) . ?
O6 C10 1.259(3) . ?
O7 C12 1.263(3) . ?
O8 C12 1.263(3) . ?
O9 C14 1.264(3) . ?
O10 C14 1.262(3) . ?
O11 C16 1.266(12) . ?
O11 C16A 1.247(9) . ?
O12 C16 1.286(12) . ?
O12 C16A 1.279(9) . ?
N1 N2 1.368(3) . ?
N1 C3 1.355(3) . ?
N1 C4 1.474(3) . ?
N2 C1 1.339(3) . ?
C00U H00A 0.9800 . ?
C00U H00B 0.9800 . ?
C00U H00C 0.9800 . ?
C00U C9 1.507(3) . ?
C1 C2 1.398(3) . ?
C1 C5 1.491(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C3 C6 1.492(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.500(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.536(7) . ?
C10 C11A 1.515(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12 C13 1.495(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.496(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.562(16) . ?
C16A C17A 1.546(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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 O1 82.28(6) . 2_655 ?
O1 Mn1 O8 82.18(5) . 2_655 ?
O1 Mn1 N2 156.09(6) . 2_655 ?
O2 Mn1 O1 97.79(6) . 2_655 ?
O2 Mn1 O1 94.46(5) . . ?
O2 Mn1 O8 176.60(6) . 2_655 ?
O2 Mn1 N2 93.22(6) . 2_655 ?
O3 Mn1 O1 97.30(6) . . ?
O3 Mn1 O1 167.88(5) . 2_655 ?
O3 Mn1 O2 94.31(6) . . ?
O3 Mn1 O8 85.63(6) . 2_655 ?
O3 Mn1 N2 104.65(6) . 2_655 ?
O8 Mn1 O1 82.32(5) 2_655 2_655 ?
N2 Mn1 O1 74.27(6) 2_655 2_655 ?
N2 Mn1 O8 90.08(6) 2_655 2_655 ?
O1 Mn2 O7 89.74(5) . . ?
O1 Mn2 O8 83.43(5) . 2_655 ?
O1 Mn2 O10 159.76(6) . 2_655 ?
O4 Mn2 O1 93.74(6) . . ?
O4 Mn2 O7 176.40(6) . . ?
O4 Mn2 O8 80.32(6) . 2_655 ?
O4 Mn2 O10 102.82(6) . 2_655 ?
O5 Mn2 O1 100.89(6) . . ?
O5 Mn2 O4 91.60(6) . . ?
O5 Mn2 O7 86.82(6) . . ?
O5 Mn2 O8 171.11(7) . 2_655 ?
O5 Mn2 O10 90.32(6) . 2_655 ?
O8 Mn2 O7 101.04(6) 2_655 . ?
O8 Mn2 O10 87.91(5) 2_655 2_655 ?
O10 Mn2 O7 73.98(6) 2_655 . ?
Mn4 Mn3 Mn4 0.000(18) 2_655 4 ?
O6 Mn3 Mn4 128.70(5) . 2_655 ?
O6 Mn3 Mn4 128.70(5) . 4 ?
O6 Mn3 O7 91.20(6) . . ?
O6 Mn3 O10 88.10(6) . 2_655 ?
O6 Mn3 O11 93.12(7) . . ?
O6 Mn3 O12 89.55(7) . 4 ?
O6 Mn3 O13 164.94(6) . 3_655 ?
O7 Mn3 Mn4 129.42(4) . 4 ?
O7 Mn3 Mn4 129.42(4) . 2_655 ?
O7 Mn3 O10 76.72(6) . 2_655 ?
O7 Mn3 O12 168.66(7) . 4 ?
O7 Mn3 O13 99.26(6) . 3_655 ?
O10 Mn3 Mn4 75.38(4) 2_655 4 ?
O10 Mn3 Mn4 75.38(4) 2_655 2_655 ?
O10 Mn3 O13 83.85(5) 2_655 3_655 ?
O11 Mn3 Mn4 108.37(5) . 2_655 ?
O11 Mn3 Mn4 108.37(5) . 4 ?
O11 Mn3 O7 97.14(6) . . ?
O11 Mn3 O10 173.77(6) . 2_655 ?
O11 Mn3 O12 94.12(7) . 4 ?
O11 Mn3 O13 96.26(6) . 3_655 ?
O12 Mn3 Mn4 44.28(5) 4 4 ?
O12 Mn3 Mn4 44.28(5) 4 2_655 ?
O12 Mn3 O10 92.00(6) 4 2_655 ?
O12 Mn3 O13 78.07(6) 4 3_655 ?
O13 Mn3 Mn4 36.66(3) 3_655 2_655 ?
O13 Mn3 Mn4 36.66(3) 3_655 4 ?
O9 Mn4 O9 85.72(10) 3_655 . ?
O9 Mn4 O12 85.25(7) . . ?
O9 Mn4 O12 88.49(7) . 3_655 ?
O9 Mn4 O12 85.25(7) 3_655 3_655 ?
O9 Mn4 O12 88.49(7) 3_655 . ?
O12 Mn4 O12 171.46(10) . 3_655 ?
O13 Mn4 O9 95.38(6) 3_655 . ?
O13 Mn4 O9 171.68(6) . . ?
O13 Mn4 O9 95.38(6) . 3_655 ?
O13 Mn4 O9 171.68(6) 3_655 3_655 ?
O13 Mn4 O12 86.53(4) . . ?
O13 Mn4 O12 99.82(4) . 3_655 ?
O13 Mn4 O12 99.82(5) 3_655 . ?
O13 Mn4 O12 86.54(4) 3_655 3_655 ?
O13 Mn4 O13 84.72(9) 3_655 . ?
Mn1 O1 Mn1 88.97(5) . 2_655 ?
Mn1 O1 Mn2 95.35(5) . . ?
Mn2 O1 Mn1 132.37(6) . 2_655 ?
C4 O1 Mn1 120.09(12) . . ?
C4 O1 Mn1 105.41(12) . 2_655 ?
C4 O1 Mn2 112.78(12) . . ?
C7 O2 Mn1 130.51(15) . . ?
C9 O3 Mn1 127.29(14) . . ?
C9 O4 Mn2 134.34(14) . . ?
C10 O5 Mn2 133.12(16) . . ?
C10 O6 Mn3 132.10(15) . . ?
Mn3 O7 Mn2 100.65(6) . . ?
C12 O7 Mn2 121.20(13) . . ?
C12 O7 Mn3 133.73(14) . . ?
Mn2 O8 Mn1 92.41(5) 2_655 2_655 ?
C12 O8 Mn1 125.64(13) . 2_655 ?
C12 O8 Mn2 125.66(13) . 2_655 ?
C14 O9 Mn4 133.97(16) . . ?
Mn3 O10 Mn2 98.84(6) 2_655 2_655 ?
C14 O10 Mn2 135.18(14) . 2_655 ?
C14 O10 Mn3 125.69(14) . 2_655 ?
C16 O11 Mn3 131.4(6) . . ?
C16A O11 Mn3 127.8(6) . . ?
Mn3 O12 Mn4 91.96(6) 4 . ?
C16 O12 Mn3 146.1(17) . 4 ?
C16 O12 Mn4 119.5(14) . . ?
C16A O12 Mn4 128.3(9) . . ?
Mn3 O13 Mn3 127.44(9) 3_655 4 ?
Mn4 O13 Mn3 97.194(14) 4 3_655 ?
Mn4 O13 Mn3 118.12(2) . 3_655 ?
Mn4 O13 Mn3 118.12(2) 2_655 4 ?
Mn4 O13 Mn3 118.12(2) 4 4 ?
Mn4 O13 Mn3 97.194(14) 2_655 3_655 ?
Mn4 O13 Mn3 97.197(14) . 4 ?
Mn4 O13 Mn4 95.28(9) . 2_655 ?
Mn4 O13 Mn4 0.00(2) 2_655 4 ?
Mn4 O13 Mn4 95.28(9) . 4 ?
N2 N1 C4 117.62(16) . . ?
C3 N1 N2 111.14(18) . . ?
C3 N1 C4 131.10(19) . . ?
N1 N2 Mn1 113.02(12) . 2_655 ?
C1 N2 Mn1 139.14(15) . 2_655 ?
C1 N2 N1 105.90(17) . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
C9 C00U H00A 109.5 . . ?
C9 C00U H00B 109.5 . . ?
C9 C00U H00C 109.5 . . ?
N2 C1 C2 110.0(2) . . ?
N2 C1 C5 120.0(2) . . ?
C2 C1 C5 129.9(2) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 C1 106.4(2) . . ?
C3 C2 H2 126.8 . . ?
N1 C3 C2 106.6(2) . . ?
N1 C3 C6 122.8(2) . . ?
C2 C3 C6 130.6(2) . . ?
O1 C4 N1 108.56(16) . . ?
O1 C4 H4A 110.0 . . ?
O1 C4 H4B 110.0 . . ?
N1 C4 H4A 110.0 . . ?
N1 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C7 O2 124.0(3) . 2_655 ?
O2 C7 C8 118.02(13) . . ?
O2 C7 C8 118.03(13) 2_655 . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C00U 116.74(19) . . ?
O4 C9 O3 124.9(2) . . ?
O4 C9 C00U 118.35(19) . . ?
O5 C10 C11 117.2(5) . . ?
O5 C10 C11A 114.9(9) . . ?
O6 C10 O5 125.3(2) . . ?
O6 C10 C11 117.1(5) . . ?
O6 C10 C11A 118.5(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O7 C12 O8 121.7(2) . . ?
O7 C12 C13 118.9(2) . . ?
O8 C12 C13 119.4(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O9 C14 C15 116.7(2) . . ?
O10 C14 O9 123.9(2) . . ?
O10 C14 C15 119.45(19) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O11 C16 O12 121.3(13) . . ?
O11 C16 C17 115.8(16) . . ?
O12 C16 C17 112.4(15) . . ?
O11 C16A O12 123.3(10) . . ?
O11 C16A C17A 116.3(11) . . ?
O12 C16A C17A 114.0(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 O1 C4 N1 146.17(12) . . . . ?
Mn1 O1 C4 N1 48.22(16) 2_655 . . . ?
Mn1 O2 C7 O2 7.03(8) . . . 2_655 ?
Mn1 O2 C7 C8 -172.97(8) . . . . ?
Mn1 O3 C9 O4 -13.5(3) . . . . ?
Mn1 O3 C9 C00U 167.91(14) . . . . ?
Mn1 O8 C12 O7 -92.8(2) 2_655 . . . ?
Mn1 O8 C12 C13 86.7(2) 2_655 . . . ?
Mn1 N2 C1 C2 162.60(16) 2_655 . . . ?
Mn1 N2 C1 C5 -14.7(3) 2_655 . . . ?
Mn2 O1 C4 N1 -102.71(15) . . . . ?
Mn2 O4 C9 O3 10.8(3) . . . . ?
Mn2 O4 C9 C00U -170.63(15) . . . . ?
Mn2 O5 C10 O6 -18.4(4) . . . . ?
Mn2 O5 C10 C11 153.9(7) . . . . ?
Mn2 O5 C10 C11A 175.1(10) . . . . ?
Mn2 O7 C12 O8 69.2(2) . . . . ?
Mn2 O7 C12 C13 -110.3(2) . . . . ?
Mn2 O8 C12 O7 32.5(3) 2_655 . . . ?
Mn2 O8 C12 C13 -147.99(16) 2_655 . . . ?
Mn2 O10 C14 O9 -161.45(17) 2_655 . . . ?
Mn2 O10 C14 C15 18.1(4) 2_655 . . . ?
Mn3 O6 C10 O5 9.0(4) . . . . ?
Mn3 O6 C10 C11 -163.2(7) . . . . ?
Mn3 O6 C10 C11A 175.1(10) . . . . ?
Mn3 O7 C12 O8 -139.34(17) . . . . ?
Mn3 O7 C12 C13 41.1(3) . . . . ?
Mn3 O10 C14 O9 11.1(3) 2_655 . . . ?
Mn3 O10 C14 C15 -169.32(17) 2_655 . . . ?
Mn3 O11 C16 O12 6(5) . . . . ?
Mn3 O11 C16 C17 148.3(14) . . . . ?
Mn3 O11 C16A O12 -29(3) . . . . ?
Mn3 O11 C16A C17A -179.4(18) . . . . ?
Mn3 O12 C16 O11 95(3) 4 . . . ?
Mn3 O12 C16 C17 -49(3) 4 . . . ?
Mn3 O12 C16A O11 114(2) 4 . . . ?
Mn3 O12 C16A C17A -95(3) 4 . . . ?
Mn4 O9 C14 O10 5.1(4) . . . . ?
Mn4 O9 C14 C15 -174.50(18) . . . . ?
Mn4 O12 C16 O11 -61(4) . . . . ?
Mn4 O12 C16 C17 155.5(19) . . . . ?
Mn4 O12 C16A O11 -30(3) . . . . ?
Mn4 O12 C16A C17A 121.1(17) . . . . ?
O9 Mn4 O13 Mn3 -69.09(7) 3_655 . . 4 ?
O9 Mn4 O13 Mn3 70.58(9) 3_655 . . 3_655 ?
O9 Mn4 O13 Mn4 171.65(5) 3_655 . . 4 ?
O9 Mn4 O13 Mn4 171.65(5) 3_655 . . 2_655 ?
O12 Mn4 O13 Mn3 19.06(6) . . . 4 ?
O12 Mn4 O13 Mn3 -15.52(9) 3_655 . . 3_655 ?
O12 Mn4 O13 Mn3 -155.19(5) 3_655 . . 4 ?
O12 Mn4 O13 Mn3 158.73(8) . . . 3_655 ?
O12 Mn4 O13 Mn4 -100.20(4) . . . 2_655 ?
O12 Mn4 O13 Mn4 -100.20(4) . . . 4 ?
O12 Mn4 O13 Mn4 85.55(4) 3_655 . . 2_655 ?
O12 Mn4 O13 Mn4 85.55(4) 3_655 . . 4 ?
O13 Mn4 O13 Mn3 119.26(4) 3_655 . . 4 ?
O13 Mn4 O13 Mn3 -101.07(7) 3_655 . . 3_655 ?
O13 Mn4 O13 Mn4 0.0 3_655 . . 2_655 ?
O13 Mn4 O13 Mn4 0.0 3_655 . . 4 ?
N1 N2 C1 C2 0.7(2) . . . . ?
N1 N2 C1 C5 -176.67(18) . . . . ?
N2 N1 C3 C2 0.5(2) . . . . ?
N2 N1 C4 O1 -45.8(2) . . . . ?
N2 C1 C2 C3 -0.4(2) . . . . ?
C1 C2 C3 N1 -0.1(2) . . . . ?
C1 C2 C3 C6 -180(39) . . . . ?
C3 N1 N2 Mn1 -168.01(13) . . . 2_655 ?
C3 N1 N2 C1 -0.7(2) . . . . ?
C3 N1 C4 O1 138.9(2) . . . . ?
C4 N1 N2 Mn1 15.8(2) . . . 2_655 ?
C4 N1 N2 C1 -176.96(17) . . . . ?
C4 N1 C3 C2 176.07(19) . . . . ?
C4 N1 C3 C6 -4.1(3) . . . . ?
C5 C1 C2 C3 176.6(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 416 electrons were 
found in a volume of 5700Å³ in 1 void per unit cell. 
This approximates with the presence of 
1[C3H6O], 1[C2H3N] per Formula Unit 
which account for 432 electrons 
per unit cell.  These solvent molecules were observed in a difference map but could not be reasonably modelled.
;
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 -0.889 -0.919 0.375 1424.9 104.0 '2 acetone,2 acetonitrile'
2 -0.697 -0.812 0.625 1424.9 95.1 '2 acetone,2 acetonitrile'
3 -0.677 -0.784 0.875 1424.9 104.0 '2 acetone,2 acetonitrile'
4 -0.273 -0.927 0.125 1424.9 95.1 '2 acetone,2 acetonitrile'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id EA9-acetone
_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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.880
####################################################################### 
# 
# 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_eb22077
_database_code_depnum_ccdc_archive 'CCDC 2233437'
loop_
_audit_author_name
_audit_author_address
'Gary Stephen Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2022-12-29 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-06-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
g.s.nichol@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H108 Mn18 N12 O58, 2(C2 H3 N), 2.5[C2H3N]'
_chemical_formula_sum            'C81 H121.50 Mn18 N16.50 O58'
_chemical_formula_weight         3243.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H132 Mn18 N16 O58'
_chemical_oxdiff_usercomment     '@ 120 K EA315_Et2O'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1254(4)
_cell_length_b                   15.3885(4)
_cell_length_c                   15.9092(3)
_cell_angle_alpha                103.925(2)
_cell_angle_beta                 99.153(2)
_cell_angle_gamma                117.635(2)
_cell_volume                     3022.24(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26997
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9130
_cell_measurement_theta_min      4.4110
_shelx_estimated_absorpt_T_max   0.575
_shelx_estimated_absorpt_T_min   0.177
_exptl_absorpt_coefficient_mu    15.573
_exptl_absorpt_correction_T_max  0.45696
_exptl_absorpt_correction_T_min  0.40744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1637
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -2 0.0183
1 0 2 0.0183
-1 1 0 0.0228
1 -1 0 0.0244
-2 0 1 0.0715
2 0 -1 0.0574
0 -2 1 0.0798
0 2 -1 0.0682
-1 0 1 0.0746

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of diethyl ether and acetonitrile  by vapour diffusion'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.040
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
-1.0000 -0.0000 -2.0000 0.2669 0.0287 0.0534
1.0000 0.0000 2.0000 -0.2669 -0.0287 -0.0534
-1.0000 1.0000 0.0000 0.0415 -0.1019 -0.0431
1.0000 -1.0000 -0.0000 -0.0415 0.1019 0.0431
-2.0000 0.0000 1.0000 0.0635 -0.1751 0.1379
2.0000 -0.0000 -1.0000 -0.0635 0.1751 -0.1379
-0.0000 -2.0000 1.0000 -0.0195 0.0287 0.2241
0.0000 2.0000 -1.0000 0.0195 -0.0287 -0.2241
-1.0000 0.0000 1.0000 -0.0153 -0.1108 0.0720

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            128161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -65.00   1.00    7.50    --  -41.79-144.00 179.00   47
  2  ω    -88.00  -7.00   1.00    7.50    --  -41.79 127.00  64.00   81
  3  ω   -101.00 -15.00   1.00    7.50    --  -41.79 144.00-126.00   86
  4  ω     29.00  98.00   1.00    7.50    --   41.79-127.00 -11.00   69
  5  ω     37.00 109.00   1.00    7.50    --   41.79-144.00 179.00   72
  6  ω     38.00 127.00   1.00   15.00    --  108.85-144.00 179.00   89
  7  ω     96.00 178.00   1.00   15.00    --  108.85 127.00  64.00   82
  8  ω     87.00 170.00   1.00   15.00    --  108.85 144.00-126.00   83
  9  ω     38.00 114.00   1.00   15.00    --  108.85-127.00 -11.00   76
 10  ω     -2.00  29.00   1.00    7.50    --   34.00  90.00 -45.66   31
 11  ω      2.00  29.00   1.00    7.50    --   38.00  90.00  55.21   27
 12  ω   -114.00 -19.00   1.00    7.50    --  -41.79 -38.00 -30.00   95
 13  ω   -114.00 -19.00   1.00    7.50    --  -41.79 -38.00  90.00   95
 14  ω     15.00 112.00   1.00    7.50    --   41.79  57.00-180.00   97
 15  ω     10.00  42.00   1.00    7.50    --   41.79  79.00 167.46   32
 16  ω     15.00  42.00   1.00    7.50    --   46.00  76.00 -80.88   27
 17  ω     13.00  42.00   1.00    7.50    --   46.00  82.00-139.70   29
 18  ω     13.00  42.00   1.00    7.50    --   46.00  82.00  67.84   29
 19  ω     14.00  42.00   1.00    7.50    --   46.00  80.00 -22.80   28
 20  ω     24.00 126.00   1.00    7.50    --   54.00  71.00-105.77  102
 21  ω     28.00 130.00   1.00    7.50    --   58.00  70.00 126.19  102
 22  ω     33.00 133.00   1.00    7.50    --   62.00  67.00  68.97  100
 23  ω     32.00 134.00   1.00    7.50    --   62.00  70.00-164.14  102
 24  ω     32.00 134.00   1.00    7.50    --   62.00  70.00  87.19  102
 25  ω     36.00 138.00   1.00    7.50    --   66.00  70.00-139.49  102
 26  ω     36.00 138.00   1.00    7.50    --   66.00  71.00  11.98  102
 27  ω     36.00 138.00   1.00    7.50    --   66.00  70.00 -44.49  102
 28  ω     37.00 137.00   1.00    7.50    --   66.00  69.00 161.55  100
 29  ω     40.00 142.00   1.00    7.50    --   70.00  71.00 -84.45  102
 30  ω     45.00 145.00   1.00    7.50    --   74.00  69.00 117.57  100
 31  ω     44.00 146.00   1.00    7.50    --   74.00  70.00 -21.80  102
 32  ω     50.00 148.00   1.00   15.00    --   78.00  61.00 108.85   98
 33  ω     48.00 150.00   1.00   15.00    --   78.00  71.00 164.47  102
 34  ω     50.00 148.00   1.00   15.00    --   78.00  61.00-149.85   98
 35  ω     50.00 149.00   1.00   15.00    --   78.00  65.00  55.73   99
 36  ω     48.00 150.00   1.00   15.00    --   78.00  71.00   7.32  102
 37  ω     54.00 152.00   1.00   15.00    --   82.00  61.00 -72.82   98
 38  ω     52.00 154.00   1.00   15.00    --   82.00  70.00 143.72  102
 39  ω     56.00 158.00   1.00   15.00    --   86.00  71.00-119.27  102
 40  ω     58.00 157.00   1.00   15.00    --   86.00  65.00-141.05   99
 41  ω     57.00 157.00   1.00   15.00    --   86.00  66.00  60.52  100
 42  ω     62.00 160.00   1.00   15.00    --   90.00  61.00 -51.15   98
 43  ω     67.00 164.00   1.00   15.00    --   94.00  58.00  95.48   97
 44  ω     67.00 164.00   1.00   15.00    --   94.00  57.00   6.91   97
 45  ω     69.00 169.00   1.00   15.00    --   98.00  69.00-177.32  100
 46  ω     74.00 173.00   1.00   15.00    --  102.00  65.00 109.18   99
 47  ω     75.00 172.00   1.00   15.00    --  102.00  57.00-133.81   97
 48  ω     72.00 174.00   1.00   15.00    --  102.00  70.00  12.29  102
 49  ω     37.00 113.00   1.00   15.00    --  108.85-125.00  30.00   76
 50  ω     81.00 178.00   1.00   15.00    --  108.85  61.00 -90.00   97
 51  ω     81.00 178.00   1.00   15.00    --  108.85  61.00  30.00   97
 52  ω     81.00 178.00   1.00   15.00    --  108.85  61.00  60.00   97
 53  ω     81.00 178.00   1.00   15.00    --  108.85  61.00 120.00   97
 54  ω     28.00 106.00   1.00   15.00    --  108.85 -94.00  30.00   78
 55  ω     81.00 178.00   1.00   15.00    --  108.85  61.00  90.00   97
 56  ω     37.00 113.00   1.00   15.00    --  108.85-125.00 120.00   76
 57  ω     81.00 178.00   1.00   15.00    --  108.85  61.00 -60.00   97
 58  ω     81.00 178.00   1.00   15.00    --  108.85  61.00 -30.00   97
 59  ω     39.00 136.00   1.00   15.00    --  108.85 -61.00 120.00   97
 60  ω     81.00 178.00   1.00   15.00    --  108.85  61.00-120.00   97
 61  ω     81.00 178.00   1.00   15.00    --  108.85  61.00 150.00   97
 62  ω     37.00 113.00   1.00   15.00    --  108.85-125.00 -60.00   76
 63  ω     28.00 106.00   1.00   15.00    --  108.85 -94.00-180.00   78
 64  ω      3.00  31.00   1.00    7.50    --   38.00  87.00-154.86   28
 65  ω   -114.00 -19.00   1.00    7.50    --  -41.79 -38.00-120.00   95
 66  ω     14.00  42.00   1.00    7.50    --   46.00  79.00 170.23   28
 67  ω     28.00 130.00   1.00    7.50    --   58.00  70.00 -63.33  102
 68  ω     28.00 130.00   1.00    7.50    --   58.00  71.00 163.50  102
 69  ω     28.00 104.00   1.00    7.50    --   58.00  71.00 -38.74   76
 70  ω     29.00 129.00   1.00    7.50    --   58.00  68.00   1.21  100
 71  ω     41.00 141.00   1.00    7.50    --   70.00  68.00 -96.84  100
 72  ω     41.00 141.00   1.00    7.50    --   70.00  69.00  58.83  100
 73  ω     46.00 144.00   1.00    7.50    --   74.00  64.00  89.86   98
 74  ω     45.00 145.00   1.00    7.50    --   74.00  67.00-172.41  100
 75  ω     45.00 145.00   1.00    7.50    --   74.00  66.00 -67.25  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0787742000
_diffrn_orient_matrix_UB_12      -0.0372642000
_diffrn_orient_matrix_UB_13      -0.0940507000
_diffrn_orient_matrix_UB_21      0.0642980000
_diffrn_orient_matrix_UB_22      -0.0376050000
_diffrn_orient_matrix_UB_23      -0.0465188000
_diffrn_orient_matrix_UB_31      -0.0658178000
_diffrn_orient_matrix_UB_32      -0.1089132000
_diffrn_orient_matrix_UB_33      0.0062254000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7805
_reflns_number_total             11063
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         11063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+1.7852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          
;
Solvent masking handled residual acetonitrile and details are given elsewhere.

*
#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

213_ALERT_2_C Atom C16             has ADP max/min Ratio .....        3.3 prolat
220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.6 Ratio
222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.7 Ratio
241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        C14 Check
242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of        C13 Check
244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of        C37 Check
260_ALERT_2_C Large Average Ueq of Residue Including        N7      0.144 Check
341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01041 Ang.
911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
975_ALERT_2_C Check Calcd Resid. Dens.  0.88A   From O10             0.54 eA-3

Nothing here is significant

#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C14(H14)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C)
;
_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 0.29699(5) 0.39580(6) 0.33686(5) 0.04746(19) Uani 1 1 d . . . . .
Mn2 Mn 0.13226(6) 0.44598(7) 0.34010(5) 0.0548(2) Uani 1 1 d . . . . .
Mn3 Mn 0.17098(5) 0.36335(6) 0.47182(5) 0.0501(2) Uani 1 1 d . . . . .
Mn4 Mn 0.04852(6) 0.22546(6) 0.26134(5) 0.0544(2) Uani 1 1 d . . . . .
Mn5 Mn 0.18500(6) 0.25166(6) 0.12996(5) 0.0549(2) Uani 1 1 d . . . . .
Mn6 Mn 0.42494(6) 0.44682(6) 0.20597(5) 0.0512(2) Uani 1 1 d . . . . .
Mn7 Mn 0.39699(6) 0.23580(6) 0.26151(5) 0.0514(2) Uani 1 1 d . . . . .
Mn8 Mn 0.56088(5) 0.52916(6) 0.43918(4) 0.04544(18) Uani 1 1 d . . . . .
Mn9 Mn 0.68123(6) 0.61002(6) 0.32787(5) 0.0513(2) Uani 1 1 d . . . . .
O1 O 0.0586(3) 0.1329(3) 0.1643(2) 0.0604(9) Uani 1 1 d . . . . .
O2 O 0.5260(2) 0.3439(2) 0.4083(2) 0.0504(8) Uani 1 1 d . . . . .
O3 O 0.2976(3) 0.3854(3) 0.1068(2) 0.0611(9) Uani 1 1 d . . . . .
O4 O 0.2479(2) 0.4611(2) 0.4212(2) 0.0499(8) Uani 1 1 d . . . . .
O5 O 0.1615(2) 0.3365(3) 0.2469(2) 0.0540(8) Uani 1 1 d . . . . .
O6 O 0.3426(2) 0.3380(2) 0.24511(19) 0.0491(7) Uani 1 1 d . . . . .
O7 O 0.0566(2) 0.3214(3) 0.3683(2) 0.0545(8) Uani 1 1 d . . . . .
O8 O 0.5421(2) 0.5089(2) 0.31114(19) 0.0487(7) Uani 1 1 d . . . . .
O9 O 0.7040(2) 0.5993(2) 0.4424(2) 0.0484(7) Uani 1 1 d . . . . .
O10 O 0.7312(3) 0.4905(3) 0.2793(2) 0.0604(9) Uani 1 1 d . . . . .
O11 O 0.4196(2) 0.4510(2) 0.43425(19) 0.0453(7) Uani 1 1 d . . . . .
O12 O 0.3500(2) 0.5346(3) 0.2914(2) 0.0563(8) Uani 1 1 d . . . . .
O13 O 0.2230(3) 0.5672(3) 0.3081(2) 0.0610(9) Uani 1 1 d . . . . .
O14 O 0.2009(2) 0.2495(3) 0.3672(2) 0.0516(8) Uani 1 1 d . . . . .
O15 O 0.2832(3) 0.1647(3) 0.3284(2) 0.0590(9) Uani 1 1 d . . . . .
O16 O -0.0716(3) 0.2398(3) 0.1855(2) 0.0684(10) Uani 1 1 d . . . . .
O17 O 0.0083(3) 0.4162(3) 0.2488(2) 0.0658(9) Uani 1 1 d . . . . .
O18 O 0.1167(3) 0.5442(3) 0.4539(2) 0.0605(9) Uani 1 1 d . . . . .
O19 O 0.1443(2) 0.4761(3) 0.5574(2) 0.0560(8) Uani 1 1 d . . . . .
O20 O 0.0796(2) 0.2494(3) 0.5085(2) 0.0577(8) Uani 1 1 d . . . . .
O21 O 0.1711(3) 0.2796(3) 0.6480(2) 0.0619(9) Uani 1 1 d . . . . .
O22 O 0.1954(3) 0.1387(3) 0.0358(2) 0.0668(10) Uani 1 1 d . . . . .
O23 O 0.3080(3) 0.1214(3) 0.1291(2) 0.0722(10) Uani 1 1 d . . . . .
O24 O 0.4764(3) 0.3638(3) 0.1176(2) 0.0606(9) Uani 1 1 d . . . . .
O25 O 0.5307(3) 0.2965(3) 0.2095(2) 0.0610(9) Uani 1 1 d . . . . .
O26 O 0.4857(3) 0.5628(3) 0.1617(2) 0.0578(8) Uani 1 1 d . . . . .
O27 O 0.6579(3) 0.6199(3) 0.2062(2) 0.0583(8) Uani 1 1 d . . . . .
O28 O 0.5605(2) 0.6764(3) 0.4631(2) 0.0516(8) Uani 1 1 d . . . . .
O29 O 0.6531(3) 0.7404(3) 0.3731(2) 0.0564(8) Uani 1 1 d . . . . .
N1 N -0.0590(3) 0.0866(3) 0.2648(3) 0.0578(11) Uani 1 1 d . . . . .
N2 N -0.0521(3) 0.0055(3) 0.2145(3) 0.0576(10) Uani 1 1 d . . . . .
N3 N 0.4652(3) 0.1451(3) 0.3108(3) 0.0580(10) Uani 1 1 d . . . . .
N4 N 0.5530(3) 0.2035(3) 0.3861(3) 0.0569(10) Uani 1 1 d . . . . .
N5 N 0.0944(3) 0.2810(4) 0.0265(3) 0.0668(12) Uani 1 1 d . . . . .
N6 N 0.1558(4) 0.3680(4) 0.0088(3) 0.0770(14) Uani 1 1 d . . . . .
C1 C -0.1158(4) -0.0852(4) 0.2235(3) 0.0614(13) Uani 1 1 d . . . . .
C2 C -0.1677(4) -0.0630(5) 0.2819(4) 0.0672(15) Uani 1 1 d . . . . .
H2 H -0.218503 -0.111361 0.301657 0.081 Uiso 1 1 calc R U . . .
C3 C -0.1311(4) 0.0442(4) 0.3061(3) 0.0601(13) Uani 1 1 d . . . . .
C4 C -0.1195(5) -0.1837(5) 0.1759(4) 0.0781(17) Uani 1 1 d . . . . .
H4A H -0.147687 -0.204092 0.109814 0.117 Uiso 1 1 calc R U . . .
H4B H -0.164845 -0.239962 0.195273 0.117 Uiso 1 1 calc R U . . .
H4C H -0.048370 -0.171570 0.191389 0.117 Uiso 1 1 calc R U . . .
C5 C -0.1634(4) 0.1083(5) 0.3632(4) 0.0741(17) Uani 1 1 d . . . . .
H5A H -0.212314 0.117869 0.323719 0.111 Uiso 1 1 calc R U . . .
H5B H -0.101234 0.177077 0.401542 0.111 Uiso 1 1 calc R U . . .
H5C H -0.198072 0.072361 0.401975 0.111 Uiso 1 1 calc R U . . .
C6 C 0.0191(4) 0.0303(4) 0.1582(3) 0.0607(13) Uani 1 1 d . . . . .
H6A H 0.077432 0.020262 0.180224 0.073 Uiso 1 1 calc R U . . .
H6B H -0.019972 -0.017413 0.093844 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5792(4) 0.1433(4) 0.4207(4) 0.0604(13) Uani 1 1 d . . . . .
C8 C 0.5034(4) 0.0404(5) 0.3643(4) 0.0711(15) Uani 1 1 d . . . . .
H8 H 0.499382 -0.021405 0.369597 0.085 Uiso 1 1 calc R U . . .
C9 C 0.4350(4) 0.0450(5) 0.2991(4) 0.0680(15) Uani 1 1 d . . . . .
C10 C 0.6708(5) 0.1856(5) 0.5010(4) 0.0713(15) Uani 1 1 d . . . . .
H10A H 0.663594 0.129251 0.523201 0.107 Uiso 1 1 calc R U . . .
H10B H 0.674509 0.241692 0.549218 0.107 Uiso 1 1 calc R U . . .
H10C H 0.735172 0.213881 0.483825 0.107 Uiso 1 1 calc R U . . .
C11 C 0.3386(5) -0.0424(5) 0.2237(5) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.353733 -0.094214 0.191435 0.132 Uiso 1 1 calc R U . . .
H11B H 0.316677 -0.014329 0.180972 0.132 Uiso 1 1 calc R U . . .
H11C H 0.282141 -0.076095 0.248980 0.132 Uiso 1 1 calc R U . . .
C12 C 0.6040(4) 0.3179(4) 0.4167(3) 0.0541(12) Uani 1 1 d . . . . .
H12A H 0.649091 0.350177 0.481100 0.065 Uiso 1 1 calc R U . . .
H12B H 0.648812 0.345282 0.379132 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0994(7) 0.3843(7) -0.0536(6) 0.127(3) Uani 1 1 d . . . . .
C14 C -0.0040(6) 0.3055(7) -0.0749(6) 0.120(3) Uani 1 1 d . . . . .
H14 H -0.063327 0.295713 -0.116397 0.144 Uiso 1 1 calc R U . . .
C15 C -0.0051(5) 0.2431(5) -0.0242(4) 0.0776(17) Uani 1 1 d . . . . .
C16 C 0.1533(8) 0.4684(9) -0.0906(9) 0.247(9) Uani 1 1 d . . . . .
H16A H 0.100853 0.474834 -0.128983 0.370 Uiso 1 1 calc R U . . .
H16B H 0.192839 0.450231 -0.127150 0.370 Uiso 1 1 calc R U . . .
H16C H 0.201779 0.535426 -0.039982 0.370 Uiso 1 1 calc R U . . .
C17 C -0.0936(4) 0.1431(6) -0.0262(4) 0.085(2) Uani 1 1 d . . . . .
H17A H -0.126857 0.091576 -0.088639 0.128 Uiso 1 1 calc R U . . .
H17B H -0.145432 0.156068 -0.005427 0.128 Uiso 1 1 calc R U . . .
H17C H -0.066733 0.115702 0.014163 0.128 Uiso 1 1 calc R U . . .
C18 C 0.2707(5) 0.4298(5) 0.0519(4) 0.0743(16) Uani 1 1 d . . . . .
H18A H 0.305876 0.431490 0.004299 0.089 Uiso 1 1 calc R U . . .
H18B H 0.293793 0.502952 0.087996 0.089 Uiso 1 1 calc R U . . .
C19 C 0.3062(4) 0.5854(4) 0.2864(3) 0.0579(12) Uani 1 1 d . . . . .
C20 C 0.3526(5) 0.6762(5) 0.2540(5) 0.0808(17) Uani 1 1 d . . . . .
H20A H 0.304337 0.659597 0.195524 0.121 Uiso 1 1 calc R U . . .
H20B H 0.420035 0.688850 0.246225 0.121 Uiso 1 1 calc R U . . .
H20C H 0.363760 0.739281 0.299111 0.121 Uiso 1 1 calc R U . . .
C21 C 0.2194(4) 0.1750(4) 0.3631(3) 0.0538(12) Uani 1 1 d . . . . .
C22 C 0.1579(4) 0.0958(4) 0.4028(4) 0.0585(13) Uani 1 1 d . . . . .
H22A H 0.189709 0.124828 0.469281 0.088 Uiso 1 1 calc R U . . .
H22B H 0.158592 0.031536 0.377474 0.088 Uiso 1 1 calc R U . . .
H22C H 0.085149 0.079391 0.387623 0.088 Uiso 1 1 calc R U . . .
C23 C -0.0678(4) 0.3232(6) 0.1934(4) 0.0699(15) Uani 1 1 d . . . . .
C24 C -0.1559(5) 0.3228(6) 0.1346(5) 0.108(3) Uani 1 1 d . . . . .
H24A H -0.135446 0.344089 0.084080 0.162 Uiso 1 1 calc R U . . .
H24B H -0.171135 0.372174 0.171101 0.162 Uiso 1 1 calc R U . . .
H24C H -0.218684 0.251938 0.110152 0.162 Uiso 1 1 calc R U . . .
C25 C 0.1320(4) 0.5442(5) 0.5334(4) 0.0604(14) Uani 1 1 d . . . . .
C26 C 0.1388(4) 0.6304(5) 0.6064(4) 0.0688(15) Uani 1 1 d . . . . .
H26A H 0.207246 0.694869 0.622928 0.103 Uiso 1 1 calc R U . . .
H26B H 0.130778 0.610741 0.660116 0.103 Uiso 1 1 calc R U . . .
H26C H 0.082704 0.642482 0.584173 0.103 Uiso 1 1 calc R U . . .
C27 C 0.0920(4) 0.2257(4) 0.5779(4) 0.0599(13) Uani 1 1 d . . . . .
C28 C 0.0042(5) 0.1254(5) 0.5775(5) 0.087(2) Uani 1 1 d . . . . .
H28A H -0.030946 0.141452 0.620227 0.131 Uiso 1 1 calc R U . . .
H28B H 0.032502 0.084766 0.596173 0.131 Uiso 1 1 calc R U . . .
H28C H -0.046490 0.084398 0.515963 0.131 Uiso 1 1 calc R U . . .
C29 C 0.2579(4) 0.1083(4) 0.0516(3) 0.0633(14) Uani 1 1 d . . . . .
C30 C 0.2761(5) 0.0541(5) -0.0312(4) 0.0797(18) Uani 1 1 d . . . . .
H30A H 0.208526 0.003356 -0.079097 0.120 Uiso 1 1 calc R U . . .
H30B H 0.310231 0.017420 -0.014051 0.120 Uiso 1 1 calc R U . . .
H30C H 0.321343 0.106720 -0.054012 0.120 Uiso 1 1 calc R U . . .
C31 C 0.5218(4) 0.3172(4) 0.1374(3) 0.0592(13) Uani 1 1 d . . . . .
C32 C 0.5707(5) 0.2834(6) 0.0709(4) 0.0839(19) Uani 1 1 d . . . . .
H32A H 0.524636 0.207885 0.035805 0.126 Uiso 1 1 calc R U . . .
H32B H 0.639261 0.297986 0.104533 0.126 Uiso 1 1 calc R U . . .
H32C H 0.580066 0.322330 0.029286 0.126 Uiso 1 1 calc R U . . .
C33 C 0.5797(4) 0.6159(4) 0.1601(3) 0.0578(13) Uani 1 1 d . . . . .
C34 C 0.5951(5) 0.6773(5) 0.0982(4) 0.0821(18) Uani 1 1 d . . . . .
H34A H 0.553895 0.629058 0.035072 0.123 Uiso 1 1 calc R U . . .
H34B H 0.669749 0.716205 0.103268 0.123 Uiso 1 1 calc R U . . .
H34C H 0.571795 0.726781 0.115613 0.123 Uiso 1 1 calc R U . . .
C35 C 0.6034(4) 0.7463(4) 0.4278(3) 0.0562(12) Uani 1 1 d . . . . .
C36 C 0.5952(5) 0.8423(4) 0.4579(4) 0.0669(14) Uani 1 1 d . . . . .
H36A H 0.520969 0.821169 0.440999 0.100 Uiso 1 1 calc R U . . .
H36B H 0.632099 0.890660 0.428007 0.100 Uiso 1 1 calc R U . . .
H36C H 0.627080 0.877558 0.524228 0.100 Uiso 1 1 calc R U . . .
N7 N 0.1625(7) 0.8076(10) 0.3198(7) 0.195(5) Uani 1 1 d . . . . .
C37 C 0.1009(7) 0.7325(9) 0.3245(7) 0.120(3) Uani 1 1 d . . . . .
C38 C 0.0243(7) 0.6421(7) 0.3322(7) 0.117(3) Uani 1 1 d . . . . .
H38A H -0.045449 0.628139 0.303145 0.175 Uiso 1 1 calc R U . . .
H38B H 0.033798 0.651658 0.396890 0.175 Uiso 1 1 calc R U . . .
H38C H 0.030488 0.582511 0.302152 0.175 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O4 1.930(3) . ?
Mn1 O5 1.946(3) . ?
Mn1 O6 1.914(3) . ?
Mn1 O11 1.885(3) . ?
Mn1 O12 2.251(4) . ?
Mn1 O14 2.264(3) . ?
Mn2 O4 1.880(3) . ?
Mn2 O5 2.219(3) . ?
Mn2 O7 1.932(4) . ?
Mn2 O13 1.982(4) . ?
Mn2 O17 1.963(3) . ?
Mn2 O18 2.183(3) . ?
Mn3 O4 1.877(3) . ?
Mn3 O7 1.915(3) . ?
Mn3 O9 1.887(3) 2_666 ?
Mn3 O14 2.369(3) . ?
Mn3 O19 2.171(3) . ?
Mn3 O20 1.956(3) . ?
Mn4 O1 1.912(3) . ?
Mn4 O5 1.870(3) . ?
Mn4 O7 1.910(3) . ?
Mn4 O14 2.441(3) . ?
Mn4 O16 2.148(4) . ?
Mn4 N1 2.019(4) . ?
Mn5 O1 2.205(4) . ?
Mn5 O3 2.142(4) . ?
Mn5 O5 2.183(3) . ?
Mn5 O6 2.303(3) . ?
Mn5 O22 2.089(4) . ?
Mn5 N5 2.238(5) . ?
Mn6 O3 1.929(3) . ?
Mn6 O6 1.886(3) . ?
Mn6 O8 1.889(3) . ?
Mn6 O12 2.446(3) . ?
Mn6 O24 2.149(3) . ?
Mn6 O26 1.954(4) . ?
Mn7 O2 2.388(3) . ?
Mn7 O6 2.132(3) . ?
Mn7 O15 2.165(3) . ?
Mn7 O23 2.113(4) . ?
Mn7 O25 2.191(3) . ?
Mn7 N3 2.288(4) . ?
Mn8 O8 1.938(3) . ?
Mn8 O9 1.903(3) . ?
Mn8 O11 1.915(3) 2_666 ?
Mn8 O11 1.880(3) . ?
Mn8 O28 2.209(3) . ?
Mn9 O8 1.873(3) . ?
Mn9 O9 1.862(3) . ?
Mn9 O10 2.311(4) . ?
Mn9 O21 1.979(3) 2_666 ?
Mn9 O27 1.967(3) . ?
Mn9 O29 2.218(3) . ?
O1 C6 1.376(6) . ?
O2 C12 1.408(5) . ?
O3 C18 1.351(7) . ?
O12 C19 1.246(6) . ?
O13 C19 1.280(6) . ?
O14 C21 1.291(6) . ?
O15 C21 1.237(6) . ?
O16 C23 1.231(7) . ?
O17 C23 1.301(7) . ?
O18 C25 1.250(6) . ?
O19 C25 1.276(7) . ?
O20 C27 1.256(6) . ?
O21 C27 1.254(6) . ?
O22 C29 1.252(7) . ?
O23 C29 1.256(6) . ?
O24 C31 1.258(6) . ?
O25 C31 1.266(6) . ?
O26 C33 1.277(6) . ?
O27 C33 1.256(6) . ?
O28 C35 1.286(6) . ?
O29 C35 1.251(6) . ?
N1 N2 1.370(6) . ?
N1 C3 1.349(6) . ?
N2 C1 1.338(7) . ?
N2 C6 1.482(6) . ?
N3 N4 1.369(5) . ?
N3 C9 1.340(7) . ?
N4 C7 1.355(7) . ?
N4 C12 1.463(6) . ?
N5 N6 1.358(7) . ?
N5 C15 1.351(7) . ?
N6 C13 1.351(8) . ?
N6 C18 1.474(7) . ?
C1 C2 1.387(7) . ?
C1 C4 1.493(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(8) . ?
C3 C5 1.482(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.389(8) . ?
C7 C10 1.475(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(8) . ?
C9 C11 1.491(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.380(11) . ?
C13 C16 1.493(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(10) . ?
C15 C17 1.488(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.505(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.502(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.498(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.488(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.496(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.519(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.509(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.494(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.509(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N7 C37 1.130(12) . ?
C37 C38 1.388(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
O4 Mn1 O5 86.38(13) . . ?
O4 Mn1 O12 87.73(13) . . ?
O4 Mn1 O14 85.47(13) . . ?
O5 Mn1 O12 85.60(13) . . ?
O5 Mn1 O14 80.28(13) . . ?
O6 Mn1 O4 174.02(15) . . ?
O6 Mn1 O5 90.20(13) . . ?
O6 Mn1 O12 87.11(13) . . ?
O6 Mn1 O14 98.80(13) . . ?
O11 Mn1 O4 88.11(12) . . ?
O11 Mn1 O5 173.18(13) . . ?
O11 Mn1 O6 95.62(12) . . ?
O11 Mn1 O12 98.21(13) . . ?
O11 Mn1 O14 95.29(12) . . ?
O12 Mn1 O14 164.67(12) . . ?
O4 Mn2 O5 80.16(12) . . ?
O4 Mn2 O7 82.23(14) . . ?
O4 Mn2 O13 92.69(14) . . ?
O4 Mn2 O17 174.38(15) . . ?
O4 Mn2 O18 89.31(13) . . ?
O7 Mn2 O5 79.88(13) . . ?
O7 Mn2 O13 172.29(14) . . ?
O7 Mn2 O17 94.41(15) . . ?
O7 Mn2 O18 92.76(14) . . ?
O13 Mn2 O5 93.57(14) . . ?
O13 Mn2 O18 92.97(14) . . ?
O17 Mn2 O5 94.84(13) . . ?
O17 Mn2 O13 90.18(16) . . ?
O17 Mn2 O18 95.37(14) . . ?
O18 Mn2 O5 167.84(13) . . ?
O4 Mn3 O7 82.77(14) . . ?
O4 Mn3 O9 90.91(13) . 2_666 ?
O4 Mn3 O14 83.70(13) . . ?
O4 Mn3 O19 90.98(14) . . ?
O4 Mn3 O20 172.67(14) . . ?
O7 Mn3 O14 83.34(12) . . ?
O7 Mn3 O19 93.09(13) . . ?
O7 Mn3 O20 91.00(15) . . ?
O9 Mn3 O7 169.31(13) 2_666 . ?
O9 Mn3 O14 87.41(12) 2_666 . ?
O9 Mn3 O19 95.63(13) 2_666 . ?
O9 Mn3 O20 94.65(14) 2_666 . ?
O19 Mn3 O14 173.91(14) . . ?
O20 Mn3 O14 91.76(13) . . ?
O20 Mn3 O19 93.23(14) . . ?
O1 Mn4 O14 90.51(13) . . ?
O1 Mn4 O16 99.72(15) . . ?
O1 Mn4 N1 80.89(16) . . ?
O5 Mn4 O1 87.27(15) . . ?
O5 Mn4 O7 90.03(14) . . ?
O5 Mn4 O14 77.13(13) . . ?
O5 Mn4 O16 95.92(15) . . ?
O5 Mn4 N1 166.81(16) . . ?
O7 Mn4 O1 171.93(14) . . ?
O7 Mn4 O14 81.48(12) . . ?
O7 Mn4 O16 88.11(14) . . ?
O7 Mn4 N1 100.91(16) . . ?
O16 Mn4 O14 167.41(14) . . ?
N1 Mn4 O14 97.05(14) . . ?
N1 Mn4 O16 91.83(16) . . ?
O1 Mn5 O6 110.82(12) . . ?
O1 Mn5 N5 102.03(15) . . ?
O3 Mn5 O1 169.41(14) . . ?
O3 Mn5 O5 97.70(13) . . ?
O3 Mn5 O6 70.49(12) . . ?
O3 Mn5 N5 73.33(15) . . ?
O5 Mn5 O1 72.98(12) . . ?
O5 Mn5 O6 75.03(11) . . ?
O5 Mn5 N5 95.31(15) . . ?
O22 Mn5 O1 93.09(14) . . ?
O22 Mn5 O3 96.84(14) . . ?
O22 Mn5 O5 163.67(15) . . ?
O22 Mn5 O6 103.06(13) . . ?
O22 Mn5 N5 95.94(16) . . ?
N5 Mn5 O6 140.68(15) . . ?
O3 Mn6 O12 84.83(13) . . ?
O3 Mn6 O24 88.81(14) . . ?
O3 Mn6 O26 87.19(15) . . ?
O6 Mn6 O3 84.63(14) . . ?
O6 Mn6 O8 92.41(13) . . ?
O6 Mn6 O12 82.24(13) . . ?
O6 Mn6 O24 98.07(14) . . ?
O6 Mn6 O26 168.42(14) . . ?
O8 Mn6 O3 174.23(14) . . ?
O8 Mn6 O12 89.86(12) . . ?
O8 Mn6 O24 96.53(13) . . ?
O8 Mn6 O26 94.99(14) . . ?
O24 Mn6 O12 173.58(12) . . ?
O26 Mn6 O12 88.88(13) . . ?
O26 Mn6 O24 89.93(14) . . ?
O6 Mn7 O2 98.81(11) . . ?
O6 Mn7 O15 91.81(13) . . ?
O6 Mn7 O25 99.26(13) . . ?
O6 Mn7 N3 168.06(13) . . ?
O15 Mn7 O2 88.64(12) . . ?
O15 Mn7 O25 167.87(14) . . ?
O15 Mn7 N3 83.06(14) . . ?
O23 Mn7 O2 164.33(14) . . ?
O23 Mn7 O6 95.71(14) . . ?
O23 Mn7 O15 96.78(14) . . ?
O23 Mn7 O25 87.09(15) . . ?
O23 Mn7 N3 95.61(15) . . ?
O25 Mn7 O2 84.80(12) . . ?
O25 Mn7 N3 85.13(15) . . ?
N3 Mn7 O2 70.39(13) . . ?
O8 Mn8 O28 90.36(13) . . ?
O9 Mn8 O8 80.09(13) . . ?
O9 Mn8 O11 99.55(12) . 2_666 ?
O9 Mn8 O28 91.06(13) . . ?
O11 Mn8 O8 99.75(12) . . ?
O11 Mn8 O8 179.55(13) 2_666 . ?
O11 Mn8 O9 175.90(14) . . ?
O11 Mn8 O11 80.59(13) . 2_666 ?
O11 Mn8 O28 93.03(13) . . ?
O11 Mn8 O28 89.92(13) 2_666 . ?
O8 Mn9 O10 95.38(13) . . ?
O8 Mn9 O21 177.09(14) . 2_666 ?
O8 Mn9 O27 97.23(14) . . ?
O8 Mn9 O29 91.99(13) . . ?
O9 Mn9 O8 82.88(13) . . ?
O9 Mn9 O10 88.59(13) . . ?
O9 Mn9 O21 94.85(14) . 2_666 ?
O9 Mn9 O27 179.13(15) . . ?
O9 Mn9 O29 94.00(13) . . ?
O21 Mn9 O10 86.36(14) 2_666 . ?
O21 Mn9 O29 86.34(14) 2_666 . ?
O27 Mn9 O10 90.54(14) . . ?
O27 Mn9 O21 85.07(14) . 2_666 ?
O27 Mn9 O29 86.87(14) . . ?
O29 Mn9 O10 172.43(12) . . ?
Mn4 O1 Mn5 98.75(15) . . ?
C6 O1 Mn4 118.6(3) . . ?
C6 O1 Mn5 138.1(3) . . ?
C12 O2 Mn7 108.9(3) . . ?
Mn6 O3 Mn5 104.65(16) . . ?
C18 O3 Mn5 123.3(3) . . ?
C18 O3 Mn6 129.0(3) . . ?
Mn2 O4 Mn1 100.75(14) . . ?
Mn3 O4 Mn1 107.52(16) . . ?
Mn3 O4 Mn2 97.13(14) . . ?
Mn1 O5 Mn2 89.35(12) . . ?
Mn1 O5 Mn5 98.79(13) . . ?
Mn4 O5 Mn1 114.91(17) . . ?
Mn4 O5 Mn2 88.12(12) . . ?
Mn4 O5 Mn5 100.82(15) . . ?
Mn5 O5 Mn2 163.89(18) . . ?
Mn1 O6 Mn5 95.77(12) . . ?
Mn1 O6 Mn7 120.88(15) . . ?
Mn6 O6 Mn1 107.22(16) . . ?
Mn6 O6 Mn5 100.18(13) . . ?
Mn6 O6 Mn7 116.77(15) . . ?
Mn7 O6 Mn5 112.17(13) . . ?
Mn3 O7 Mn2 94.18(14) . . ?
Mn4 O7 Mn2 96.00(15) . . ?
Mn4 O7 Mn3 112.45(16) . . ?
Mn6 O8 Mn8 134.90(16) . . ?
Mn9 O8 Mn6 126.96(16) . . ?
Mn9 O8 Mn8 95.70(13) . . ?
Mn3 O9 Mn8 132.23(17) 2_666 . ?
Mn9 O9 Mn3 130.34(16) . 2_666 ?
Mn9 O9 Mn8 97.26(13) . . ?
Mn1 O11 Mn8 130.73(15) . 2_666 ?
Mn8 O11 Mn1 128.68(16) . . ?
Mn8 O11 Mn8 99.41(13) . 2_666 ?
Mn1 O12 Mn6 81.16(12) . . ?
C19 O12 Mn1 126.6(3) . . ?
C19 O12 Mn6 142.8(3) . . ?
C19 O13 Mn2 126.9(3) . . ?
Mn1 O14 Mn3 82.98(11) . . ?
Mn1 O14 Mn4 86.17(12) . . ?
Mn3 O14 Mn4 82.72(11) . . ?
C21 O14 Mn1 126.1(3) . . ?
C21 O14 Mn3 138.9(3) . . ?
C21 O14 Mn4 122.8(3) . . ?
C21 O15 Mn7 142.8(4) . . ?
C23 O16 Mn4 125.0(3) . . ?
C23 O17 Mn2 125.3(4) . . ?
C25 O18 Mn2 125.8(4) . . ?
C25 O19 Mn3 124.1(3) . . ?
C27 O20 Mn3 133.3(3) . . ?
C27 O21 Mn9 133.4(3) . 2_666 ?
C29 O22 Mn5 126.0(3) . . ?
C29 O23 Mn7 141.8(4) . . ?
C31 O24 Mn6 127.4(3) . . ?
C31 O25 Mn7 120.5(3) . . ?
C33 O26 Mn6 129.0(3) . . ?
C33 O27 Mn9 127.2(3) . . ?
C35 O28 Mn8 127.0(3) . . ?
C35 O29 Mn9 124.1(3) . . ?
N2 N1 Mn4 111.5(3) . . ?
C3 N1 Mn4 142.4(4) . . ?
C3 N1 N2 105.8(4) . . ?
N1 N2 C6 116.7(4) . . ?
C1 N2 N1 111.9(4) . . ?
C1 N2 C6 131.3(4) . . ?
N4 N3 Mn7 115.6(3) . . ?
C9 N3 Mn7 138.3(3) . . ?
C9 N3 N4 104.7(4) . . ?
N3 N4 C12 117.4(4) . . ?
C7 N4 N3 112.6(4) . . ?
C7 N4 C12 130.0(4) . . ?
N6 N5 Mn5 113.1(3) . . ?
C15 N5 Mn5 141.2(5) . . ?
C15 N5 N6 105.6(5) . . ?
N5 N6 C18 120.9(5) . . ?
C13 N6 N5 112.1(5) . . ?
C13 N6 C18 127.0(6) . . ?
N2 C1 C2 106.2(5) . . ?
N2 C1 C4 121.0(5) . . ?
C2 C1 C4 132.8(5) . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 106.9(5) . . ?
C3 C2 H2 126.5 . . ?
N1 C3 C2 109.1(5) . . ?
N1 C3 C5 121.1(5) . . ?
C2 C3 C5 129.7(5) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 N2 109.1(4) . . ?
O1 C6 H6A 109.9 . . ?
O1 C6 H6B 109.9 . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N4 C7 C8 104.9(5) . . ?
N4 C7 C10 124.1(5) . . ?
C8 C7 C10 130.9(5) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 C7 107.1(5) . . ?
C9 C8 H8 126.4 . . ?
N3 C9 C8 110.6(5) . . ?
N3 C9 C11 120.0(5) . . ?
C8 C9 C11 129.3(6) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 N4 108.9(4) . . ?
O2 C12 H12A 109.9 . . ?
O2 C12 H12B 109.9 . . ?
N4 C12 H12A 109.9 . . ?
N4 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N6 C13 C14 105.7(7) . . ?
N6 C13 C16 120.5(7) . . ?
C14 C13 C16 133.5(7) . . ?
C13 C14 H14 126.4 . . ?
C13 C14 C15 107.2(6) . . ?
C15 C14 H14 126.4 . . ?
N5 C15 C14 109.3(6) . . ?
N5 C15 C17 120.4(6) . . ?
C14 C15 C17 130.0(6) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 N6 109.2(5) . . ?
O3 C18 H18A 109.8 . . ?
O3 C18 H18B 109.8 . . ?
N6 C18 H18A 109.8 . . ?
N6 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
O12 C19 O13 124.8(5) . . ?
O12 C19 C20 119.4(5) . . ?
O13 C19 C20 115.8(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O14 C21 C22 116.9(4) . . ?
O15 C21 O14 124.3(5) . . ?
O15 C21 C22 118.8(5) . . ?
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 . . ?
O16 C23 O17 126.1(5) . . ?
O16 C23 C24 119.7(6) . . ?
O17 C23 C24 114.1(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O18 C25 O19 124.6(5) . . ?
O18 C25 C26 118.3(6) . . ?
O19 C25 C26 117.1(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O20 C27 C28 117.2(5) . . ?
O21 C27 O20 125.6(5) . . ?
O21 C27 C28 117.2(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O22 C29 O23 125.8(5) . . ?
O22 C29 C30 116.0(5) . . ?
O23 C29 C30 118.2(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O24 C31 O25 125.2(5) . . ?
O24 C31 C32 118.2(5) . . ?
O25 C31 C32 116.6(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O26 C33 C34 116.1(5) . . ?
O27 C33 O26 125.0(5) . . ?
O27 C33 C34 118.9(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O28 C35 C36 116.7(5) . . ?
O29 C35 O28 124.0(5) . . ?
O29 C35 C36 119.2(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 C38 178.2(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 O12 C19 O13 1.1(7) . . . . ?
Mn1 O12 C19 C20 -179.7(4) . . . . ?
Mn1 O14 C21 O15 -11.7(6) . . . . ?
Mn1 O14 C21 C22 168.9(3) . . . . ?
Mn2 O13 C19 O12 -8.1(7) . . . . ?
Mn2 O13 C19 C20 172.7(4) . . . . ?
Mn2 O17 C23 O16 -4.5(9) . . . . ?
Mn2 O17 C23 C24 176.5(5) . . . . ?
Mn2 O18 C25 O19 -10.7(7) . . . . ?
Mn2 O18 C25 C26 167.9(3) . . . . ?
Mn3 O14 C21 O15 -139.1(4) . . . . ?
Mn3 O14 C21 C22 41.5(6) . . . . ?
Mn3 O19 C25 O18 12.2(7) . . . . ?
Mn3 O19 C25 C26 -166.5(3) . . . . ?
Mn3 O20 C27 O21 5.7(8) . . . . ?
Mn3 O20 C27 C28 -175.3(4) . . . . ?
Mn4 O1 C6 N2 16.7(5) . . . . ?
Mn4 O14 C21 O15 100.1(5) . . . . ?
Mn4 O14 C21 C22 -79.3(5) . . . . ?
Mn4 O16 C23 O17 -0.5(9) . . . . ?
Mn4 O16 C23 C24 178.5(5) . . . . ?
Mn4 N1 N2 C1 173.8(3) . . . . ?
Mn4 N1 N2 C6 -8.2(5) . . . . ?
Mn4 N1 C3 C2 -171.1(4) . . . . ?
Mn4 N1 C3 C5 11.4(9) . . . . ?
Mn5 O1 C6 N2 166.7(3) . . . . ?
Mn5 O3 C18 N6 -3.3(6) . . . . ?
Mn5 O22 C29 O23 17.2(8) . . . . ?
Mn5 O22 C29 C30 -160.7(4) . . . . ?
Mn5 N5 N6 C13 -179.8(6) . . . . ?
Mn5 N5 N6 C18 3.2(6) . . . . ?
Mn5 N5 C15 C14 178.1(6) . . . . ?
Mn5 N5 C15 C17 -7.4(10) . . . . ?
Mn6 O3 C18 N6 -160.5(3) . . . . ?
Mn6 O12 C19 O13 132.5(5) . . . . ?
Mn6 O12 C19 C20 -48.4(8) . . . . ?
Mn6 O24 C31 O25 12.0(7) . . . . ?
Mn6 O24 C31 C32 -167.6(4) . . . . ?
Mn6 O26 C33 O27 -17.7(7) . . . . ?
Mn6 O26 C33 C34 162.5(4) . . . . ?
Mn7 O2 C12 N4 -47.1(4) . . . . ?
Mn7 O15 C21 O14 1.2(8) . . . . ?
Mn7 O15 C21 C22 -179.4(3) . . . . ?
Mn7 O23 C29 O22 -43.8(9) . . . . ?
Mn7 O23 C29 C30 134.1(5) . . . . ?
Mn7 O25 C31 O24 43.1(7) . . . . ?
Mn7 O25 C31 C32 -137.3(4) . . . . ?
Mn7 N3 N4 C7 169.8(3) . . . . ?
Mn7 N3 N4 C12 -10.5(5) . . . . ?
Mn7 N3 C9 C8 -166.1(4) . . . . ?
Mn7 N3 C9 C11 13.5(9) . . . . ?
Mn8 O28 C35 O29 0.0(7) . . . . ?
Mn8 O28 C35 C36 -177.9(3) . . . . ?
Mn9 O21 C27 O20 -21.8(8) 2_666 . . . ?
Mn9 O21 C27 C28 159.2(4) 2_666 . . . ?
Mn9 O27 C33 O26 -31.7(7) . . . . ?
Mn9 O27 C33 C34 148.1(4) . . . . ?
Mn9 O29 C35 O28 -1.6(7) . . . . ?
Mn9 O29 C35 C36 176.2(3) . . . . ?
O1 Mn4 O5 Mn1 -101.69(19) . . . . ?
O1 Mn4 O5 Mn2 169.90(14) . . . . ?
O1 Mn4 O5 Mn5 3.40(15) . . . . ?
O3 Mn6 O6 Mn1 -97.90(16) . . . . ?
O3 Mn6 O6 Mn5 1.46(14) . . . . ?
O3 Mn6 O6 Mn7 122.79(17) . . . . ?
O4 Mn1 O11 Mn8 35.9(2) . . . 2_666 ?
O4 Mn1 O11 Mn8 -129.0(2) . . . . ?
O5 Mn2 O4 Mn1 13.74(14) . . . . ?
O5 Mn2 O4 Mn3 -95.68(14) . . . . ?
O6 Mn1 O11 Mn8 -148.8(2) . . . 2_666 ?
O6 Mn1 O11 Mn8 46.3(2) . . . . ?
O6 Mn6 O8 Mn8 -37.5(3) . . . . ?
O6 Mn6 O8 Mn9 164.7(2) . . . . ?
O7 Mn2 O4 Mn1 94.75(15) . . . . ?
O7 Mn2 O4 Mn3 -14.67(13) . . . . ?
O7 Mn3 O4 Mn1 -88.90(15) . . . . ?
O7 Mn3 O4 Mn2 14.79(14) . . . . ?
O7 Mn4 O5 Mn1 70.71(18) . . . . ?
O7 Mn4 O5 Mn2 -17.71(13) . . . . ?
O7 Mn4 O5 Mn5 175.79(14) . . . . ?
O8 Mn6 O6 Mn1 77.13(15) . . . . ?
O8 Mn6 O6 Mn5 176.48(13) . . . . ?
O8 Mn6 O6 Mn7 -62.18(16) . . . . ?
O8 Mn8 O11 Mn1 -11.8(2) . . . . ?
O8 Mn8 O11 Mn8 179.70(14) . . . 2_666 ?
O8 Mn9 O9 Mn3 160.0(2) . . . 2_666 ?
O8 Mn9 O9 Mn8 -15.57(14) . . . . ?
O9 Mn3 O4 Mn1 82.46(15) 2_666 . . . ?
O9 Mn3 O4 Mn2 -173.86(14) 2_666 . . . ?
O9 Mn9 O8 Mn6 179.6(2) . . . . ?
O9 Mn9 O8 Mn8 15.24(14) . . . . ?
O10 Mn9 O8 Mn6 -92.5(2) . . . . ?
O10 Mn9 O8 Mn8 103.14(14) . . . . ?
O10 Mn9 O9 Mn3 64.4(2) . . . 2_666 ?
O10 Mn9 O9 Mn8 -111.18(14) . . . . ?
O11 Mn8 O11 Mn1 168.5(3) 2_666 . . . ?
O11 Mn8 O11 Mn8 0.002(2) 2_666 . . 2_666 ?
O12 Mn1 O11 Mn8 123.3(2) . . . 2_666 ?
O12 Mn1 O11 Mn8 -41.6(2) . . . . ?
O12 Mn6 O6 Mn1 -12.40(13) . . . . ?
O12 Mn6 O6 Mn5 86.95(12) . . . . ?
O12 Mn6 O6 Mn7 -151.71(16) . . . . ?
O12 Mn6 O8 Mn8 44.7(3) . . . . ?
O12 Mn6 O8 Mn9 -113.0(2) . . . . ?
O13 Mn2 O4 Mn1 -79.43(16) . . . . ?
O13 Mn2 O4 Mn3 171.15(14) . . . . ?
O14 Mn1 O11 Mn8 145.7(2) . . . . ?
O14 Mn1 O11 Mn8 -49.4(2) . . . 2_666 ?
O14 Mn3 O4 Mn1 -4.84(13) . . . . ?
O14 Mn3 O4 Mn2 98.84(13) . . . . ?
O14 Mn4 O5 Mn1 -10.54(15) . . . . ?
O14 Mn4 O5 Mn2 -98.96(11) . . . . ?
O14 Mn4 O5 Mn5 94.54(13) . . . . ?
O16 Mn4 O5 Mn1 158.81(18) . . . . ?
O16 Mn4 O5 Mn2 70.40(13) . . . . ?
O16 Mn4 O5 Mn5 -96.10(15) . . . . ?
O18 Mn2 O4 Mn1 -172.37(16) . . . . ?
O18 Mn2 O4 Mn3 78.21(15) . . . . ?
O19 Mn3 O4 Mn1 178.11(14) . . . . ?
O19 Mn3 O4 Mn2 -78.21(14) . . . . ?
O21 Mn9 O9 Mn3 -21.8(2) 2_666 . . 2_666 ?
O21 Mn9 O9 Mn8 162.60(15) 2_666 . . . ?
O24 Mn6 O6 Mn1 174.07(14) . . . . ?
O24 Mn6 O6 Mn5 -86.57(13) . . . . ?
O24 Mn6 O6 Mn7 34.76(17) . . . . ?
O24 Mn6 O8 Mn8 -135.9(2) . . . . ?
O24 Mn6 O8 Mn9 66.3(2) . . . . ?
O26 Mn6 O6 Mn1 -52.6(7) . . . . ?
O26 Mn6 O6 Mn5 46.7(7) . . . . ?
O26 Mn6 O6 Mn7 168.1(6) . . . . ?
O26 Mn6 O8 Mn8 133.6(2) . . . . ?
O26 Mn6 O8 Mn9 -24.2(2) . . . . ?
O27 Mn9 O8 Mn6 -1.3(2) . . . . ?
O27 Mn9 O8 Mn8 -165.63(15) . . . . ?
O28 Mn8 O11 Mn1 79.1(2) . . . . ?
O28 Mn8 O11 Mn8 -89.41(14) . . . 2_666 ?
O29 Mn9 O8 Mn6 85.8(2) . . . . ?
O29 Mn9 O8 Mn8 -78.54(14) . . . . ?
O29 Mn9 O9 Mn3 -108.5(2) . . . 2_666 ?
O29 Mn9 O9 Mn8 75.94(14) . . . . ?
N1 Mn4 O5 Mn1 -75.5(7) . . . . ?
N1 Mn4 O5 Mn2 -163.9(6) . . . . ?
N1 Mn4 O5 Mn5 29.6(7) . . . . ?
N1 N2 C1 C2 0.6(6) . . . . ?
N1 N2 C1 C4 -178.9(5) . . . . ?
N1 N2 C6 O1 -4.6(6) . . . . ?
N2 N1 C3 C2 0.7(5) . . . . ?
N2 N1 C3 C5 -176.8(4) . . . . ?
N2 C1 C2 C3 -0.1(6) . . . . ?
N3 N4 C7 C8 -0.2(6) . . . . ?
N3 N4 C7 C10 179.3(5) . . . . ?
N3 N4 C12 O2 39.9(6) . . . . ?
N4 N3 C9 C8 -1.2(6) . . . . ?
N4 N3 C9 C11 178.4(5) . . . . ?
N4 C7 C8 C9 -0.5(6) . . . . ?
N5 N6 C13 C14 1.9(10) . . . . ?
N5 N6 C13 C16 -172.9(11) . . . . ?
N5 N6 C18 O3 -0.2(8) . . . . ?
N6 N5 C15 C14 1.6(7) . . . . ?
N6 N5 C15 C17 176.1(5) . . . . ?
N6 C13 C14 C15 -0.8(11) . . . . ?
C1 N2 C6 O1 172.9(5) . . . . ?
C1 C2 C3 N1 -0.4(6) . . . . ?
C1 C2 C3 C5 176.9(5) . . . . ?
C3 N1 N2 C1 -0.8(5) . . . . ?
C3 N1 N2 C6 177.2(4) . . . . ?
C4 C1 C2 C3 179.2(6) . . . . ?
C6 N2 C1 C2 -177.0(5) . . . . ?
C6 N2 C1 C4 3.5(9) . . . . ?
C7 N4 C12 O2 -140.4(5) . . . . ?
C7 C8 C9 N3 1.1(7) . . . . ?
C7 C8 C9 C11 -178.4(6) . . . . ?
C9 N3 N4 C7 0.9(6) . . . . ?
C9 N3 N4 C12 -179.4(4) . . . . ?
C10 C7 C8 C9 180.0(6) . . . . ?
C12 N4 C7 C8 -179.9(5) . . . . ?
C12 N4 C7 C10 -0.3(8) . . . . ?
C13 N6 C18 O3 -176.7(7) . . . . ?
C13 C14 C15 N5 -0.5(10) . . . . ?
C13 C14 C15 C17 -174.3(8) . . . . ?
C15 N5 N6 C13 -2.2(8) . . . . ?
C15 N5 N6 C18 -179.2(5) . . . . ?
C16 C13 C14 C15 173.0(14) . . . . ?
C18 N6 C13 C14 178.7(7) . . . . ?
C18 N6 C13 C16 3.9(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 52 electrons were 
found in a volume of 350Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[C2H3N] per Formula Unit 
which account for 55 electrons 
per unit cell.
;
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 0.386 0.886 0.000 350.0 52.2 '2.5 acetonitrile'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id EA315_Et2O
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.236
_oxdiff_exptl_absorpt_empirical_full_min 0.624
