# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mn7_150k
_database_code_depnum_ccdc_archive 'CCDC 1963796'
loop_
_audit_author_name
_audit_author_address
'Dmytro Nesterov'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;

_vrf_PLAT220_mn7_150k            
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        8.3 Ratio   
RESPONSE: Large thermal motion of the terminal aliphatic groups.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H114 Mn4 N4 O16'
_chemical_formula_weight         1319.27

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9695(13)
_cell_length_b                   12.706(2)
_cell_length_c                   14.559(2)
_cell_angle_alpha                111.713(10)
_cell_angle_beta                 95.023(8)
_cell_angle_gamma                113.158(6)
_cell_volume                     1667.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3878
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      23.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.803
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6991
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71088   11.000   13.166   14.859   62.302   71.552   62.986
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25552
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         26.565
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6830
_reflns_number_gt                4665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.5825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6830
_refine_ls_number_parameters     393
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.63794(5) 0.62833(4) 0.55236(3) 0.01818(13) Uani 1 1 d . . . . .
O1 O 0.6748(2) 0.57802(19) 0.65642(14) 0.0215(5) Uani 1 1 d . . . . .
N1 N 0.8550(3) 0.6382(2) 0.55010(17) 0.0215(6) Uani 1 1 d . . . . .
C1 C 0.8141(3) 0.6525(4) 0.7151(2) 0.0358(9) Uani 1 1 d . . . . .
H1A H 0.830326 0.625892 0.768953 0.043 Uiso 1 1 calc R U . . .
H1B H 0.835605 0.743526 0.749187 0.043 Uiso 1 1 calc R U . . .
Mn2 Mn 0.49366(5) 0.52773(4) 0.70813(3) 0.02056(14) Uani 1 1 d . . . . .
O2 O 0.5799(2) 0.45908(18) 0.44390(14) 0.0190(4) Uani 1 1 d . . . . .
N2 N 0.4874(3) 0.6322(3) 0.25217(18) 0.0276(6) Uani 1 1 d . . . . .
C2 C 0.9056(3) 0.6354(3) 0.6462(2) 0.0291(8) Uani 1 1 d . . . . .
H2C H 1.000993 0.704538 0.681568 0.035 Uiso 1 1 calc R U . . .
H2D H 0.906441 0.552952 0.630082 0.035 Uiso 1 1 calc R U . . .
O3 O 0.6130(2) 0.66161(19) 0.43838(14) 0.0219(5) Uani 1 1 d . . . . .
C3 C 0.6797(3) 0.4149(3) 0.4465(2) 0.0228(7) Uani 1 1 d . . . . .
H3C H 0.653720 0.337293 0.382223 0.027 Uiso 1 1 calc R U . . .
H3D H 0.684694 0.393162 0.504930 0.027 Uiso 1 1 calc R U . . .
O4 O 0.3703(2) 0.3742(2) 0.12003(16) 0.0320(6) Uani 1 1 d . . . . .
C4 C 0.8185(3) 0.5191(3) 0.4584(2) 0.0233(7) Uani 1 1 d . . . . .
H4A H 0.890085 0.491189 0.464412 0.028 Uiso 1 1 calc R U . . .
H4B H 0.815345 0.534593 0.396597 0.028 Uiso 1 1 calc R U . . .
O5 O 0.6771(2) 0.79625(19) 0.65156(14) 0.0250(5) Uani 1 1 d . . . . .
C5 C 0.9480(3) 0.7533(3) 0.5408(2) 0.0282(8) Uani 1 1 d . . . . .
H5A H 0.966213 0.829433 0.604015 0.034 Uiso 1 1 calc R U . . .
H5B H 0.899086 0.757405 0.482687 0.034 Uiso 1 1 calc R U . . .
O6 O 0.5631(2) 0.7420(2) 0.76075(15) 0.0267(5) Uani 1 1 d . . . . .
C6 C 1.0851(3) 0.7614(3) 0.5241(3) 0.0310(8) Uani 1 1 d . . . . .
H6A H 1.068609 0.687280 0.459761 0.037 Uiso 1 1 calc R U . . .
H6B H 1.135214 0.757128 0.581518 0.037 Uiso 1 1 calc R U . . .
O7 O 0.3229(2) 0.52499(19) 0.76532(14) 0.0248(5) Uani 1 1 d . . . . .
C7 C 1.1737(4) 0.8836(3) 0.5174(3) 0.0390(9) Uani 1 1 d . . . . .
H7A H 1.121504 0.889912 0.462395 0.047 Uiso 1 1 calc R U . . .
H7B H 1.193980 0.957485 0.583145 0.047 Uiso 1 1 calc R U . . .
O8 O 0.4109(3) 0.6288(2) 0.93566(16) 0.0398(6) Uani 1 1 d . . . . .
C8 C 1.3078(4) 0.8894(4) 0.4955(4) 0.0604(13) Uani 1 1 d . . . . .
H8A H 1.361280 0.969630 0.491873 0.091 Uiso 1 1 calc R U . . .
H8B H 1.360756 0.884976 0.550504 0.091 Uiso 1 1 calc R U . . .
H8C H 1.288281 0.817404 0.429757 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6003(4) 0.7674(3) 0.4382(2) 0.0287(8) Uani 1 1 d . . . . .
H9A H 0.686275 0.826641 0.431432 0.034 Uiso 1 1 calc R U . . .
H9B H 0.584436 0.813553 0.503790 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4807(4) 0.7219(3) 0.3495(2) 0.0335(8) Uani 1 1 d . . . . .
H10A H 0.393205 0.678897 0.364453 0.040 Uiso 1 1 calc R U . . .
H10B H 0.481704 0.796254 0.341489 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3447(4) 0.4547(3) 0.0830(2) 0.0372(9) Uani 1 1 d . . . . .
H11A H 0.250586 0.407866 0.036073 0.045 Uiso 1 1 calc R U . . .
H11B H 0.411136 0.480110 0.044052 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3589(4) 0.5713(3) 0.1714(2) 0.0351(8) Uani 1 1 d . . . . .
H12A H 0.356507 0.633070 0.146100 0.042 Uiso 1 1 calc R U . . .
H12B H 0.279752 0.547279 0.200634 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6103(4) 0.6951(3) 0.2200(2) 0.0308(8) Uani 1 1 d . . . . .
H13A H 0.612570 0.629266 0.157812 0.037 Uiso 1 1 calc R U . . .
H13B H 0.693580 0.726981 0.274980 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6208(4) 0.8048(3) 0.1969(3) 0.0375(9) Uani 1 1 d . . . . .
H14A H 0.545115 0.772365 0.135869 0.045 Uiso 1 1 calc R U . . .
H14B H 0.609819 0.868066 0.255789 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7575(5) 0.8692(4) 0.1771(3) 0.0518(11) Uani 1 1 d . . . . .
H15A H 0.764632 0.807815 0.114471 0.062 Uiso 1 1 calc R U . . .
H15B H 0.833158 0.894320 0.235448 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7750(5) 0.9872(4) 0.1633(4) 0.0685(14) Uani 1 1 d . . . . .
H16A H 0.864699 1.025584 0.150643 0.103 Uiso 1 1 calc R U . . .
H16B H 0.701485 0.962631 0.104639 0.103 Uiso 1 1 calc R U . . .
H16C H 0.770010 1.049136 0.225614 0.103 Uiso 1 1 calc R U . . .
C17 C 0.6342(3) 0.8212(3) 0.7340(2) 0.0271(7) Uani 1 1 d . . . . .
C18 C 0.6760(5) 0.9625(3) 0.7985(3) 0.0529(12) Uani 1 1 d D . . . .
C19A C 0.535(2) 0.969(3) 0.820(2) 0.099(10) Uani 0.240(12) 1 d D U P A 1
H19A H 0.493842 0.915435 0.854215 0.148 Uiso 0.240(12) 1 calc R U P A 1
H19B H 0.556611 1.057672 0.864786 0.148 Uiso 0.240(12) 1 calc R U P A 1
H19C H 0.469095 0.938858 0.755012 0.148 Uiso 0.240(12) 1 calc R U P A 1
C20A C 0.734(2) 1.0406(16) 0.7495(14) 0.042(5) Uani 0.240(12) 1 d D U P A 1
H20A H 0.679568 0.998370 0.677708 0.063 Uiso 0.240(12) 1 calc R U P A 1
H20B H 0.733579 1.122737 0.784917 0.063 Uiso 0.240(12) 1 calc R U P A 1
H20C H 0.828998 1.054870 0.751976 0.063 Uiso 0.240(12) 1 calc R U P A 1
C21A C 0.743(2) 1.008(3) 0.9093(15) 0.164(16) Uani 0.240(12) 1 d D U P A 1
H21A H 0.753115 1.094334 0.951467 0.196 Uiso 0.240(12) 1 calc R U P A 1
H21D H 0.687226 0.949049 0.935953 0.196 Uiso 0.240(12) 1 calc R U P A 1
C22A C 0.8773(11) 1.0105(10) 0.9107(9) 0.189(4) Uani 0.240(12) 1 d D U P A 1
H22A H 0.927657 1.039720 0.981497 0.284 Uiso 0.240(12) 1 calc R U P A 1
H22B H 0.864417 0.924525 0.868131 0.284 Uiso 0.240(12) 1 calc R U P A 1
H22C H 0.929876 1.068863 0.883544 0.284 Uiso 0.240(12) 1 calc R U P A 1
C19B C 0.5926(8) 0.9784(5) 0.8756(5) 0.056(2) Uani 0.760(12) 1 d D U P A 2
H19D H 0.494146 0.927596 0.839604 0.084 Uiso 0.760(12) 1 calc R U P A 2
H19E H 0.615111 0.949420 0.925373 0.084 Uiso 0.760(12) 1 calc R U P A 2
H19F H 0.614735 1.068554 0.911603 0.084 Uiso 0.760(12) 1 calc R U P A 2
C20B C 0.6494(12) 1.0218(7) 0.7261(6) 0.080(3) Uani 0.760(12) 1 d D U P A 2
H20D H 0.550846 0.978536 0.690895 0.120 Uiso 0.760(12) 1 calc R U P A 2
H20E H 0.679102 1.112894 0.767118 0.120 Uiso 0.760(12) 1 calc R U P A 2
H20F H 0.701665 1.010965 0.675050 0.120 Uiso 0.760(12) 1 calc R U P A 2
C21B C 0.8279(8) 1.0366(8) 0.8461(6) 0.100(3) Uani 0.760(12) 1 d D U P A 2
H21B H 0.873997 1.024089 0.790320 0.120 Uiso 0.760(12) 1 calc R U P A 2
H21C H 0.851906 1.128298 0.879885 0.120 Uiso 0.760(12) 1 calc R U P A 2
C22B C 0.8773(11) 1.0105(10) 0.9107(9) 0.189(4) Uani 0.760(12) 1 d . U P A 2
H22D H 0.977190 1.064957 0.936503 0.284 Uiso 0.760(12) 1 calc R U P A 2
H22E H 0.835503 1.025365 0.968068 0.284 Uiso 0.760(12) 1 calc R U P A 2
H22F H 0.857674 0.920775 0.878176 0.284 Uiso 0.760(12) 1 calc R U P A 2
C23 C 0.3164(3) 0.5805(3) 0.8559(2) 0.0236(7) Uani 1 1 d . . . . .
C24 C 0.1849(3) 0.5936(3) 0.8659(2) 0.0263(7) Uani 1 1 d . . . . .
C25 C 0.1693(4) 0.6233(3) 0.9748(2) 0.0346(8) Uani 1 1 d . . . . .
H25A H 0.252175 0.699420 1.024355 0.052 Uiso 1 1 calc R U . . .
H25B H 0.088822 0.638677 0.980579 0.052 Uiso 1 1 calc R U . . .
H25C H 0.156772 0.550756 0.989152 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2022(4) 0.7073(3) 0.8440(2) 0.0368(9) Uani 1 1 d . . . . .
H26A H 0.284443 0.783986 0.893888 0.055 Uiso 1 1 calc R U . . .
H26B H 0.212446 0.689334 0.774388 0.055 Uiso 1 1 calc R U . . .
H26C H 0.120895 0.721229 0.849764 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0566(4) 0.4753(3) 0.7876(2) 0.0366(9) Uani 1 1 d . . . . .
H27A H -0.024827 0.489553 0.797073 0.044 Uiso 1 1 calc R U . . .
H27B H 0.063994 0.464745 0.717780 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0324(4) 0.3532(4) 0.7938(3) 0.0531(11) Uani 1 1 d . . . . .
H28A H -0.051675 0.282463 0.741136 0.080 Uiso 1 1 calc R U . . .
H28B H 0.110995 0.336395 0.782500 0.080 Uiso 1 1 calc R U . . .
H28C H 0.021991 0.361253 0.861956 0.080 Uiso 1 1 calc R U . . .
H4 H 0.445(6) 0.361(5) 0.085(4) 0.115(19) Uiso 1 1 d . . . . .


_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 O3 1.8809(18) . ?
Mn1 O1 1.9183(19) . ?
Mn1 O5 1.927(2) . ?
Mn1 O2 1.939(2) . ?
Mn1 O2 2.220(2) 2_666 ?
Mn1 N1 2.338(3) . ?
Mn1 Mn1 3.1414(10) 2_666 ?
Mn1 Mn2 3.2348(7) . ?
Mn1 Mn2 3.4093(9) 2_666 ?
O1 C1 1.413(4) . ?
O1 Mn2 2.131(2) . ?
N1 C4 1.472(4) . ?
N1 C2 1.477(4) . ?
N1 C5 1.483(4) . ?
C1 C2 1.499(4) . ?
Mn2 O7 2.109(2) . ?
Mn2 O3 2.293(2) 2_666 ?
Mn2 O6 2.303(2) . ?
Mn2 O4 2.370(2) 2_666 ?
Mn2 O2 2.3763(19) 2_666 ?
Mn2 N2 2.385(3) 2_666 ?
Mn2 Mn2 5.8571(12) 2_666 ?
O2 C3 1.416(3) . ?
N2 C12 1.466(4) . ?
N2 C10 1.483(4) . ?
N2 C13 1.489(4) . ?
O3 C9 1.405(3) . ?
C3 C4 1.517(4) . ?
O4 C11 1.421(4) . ?
O5 C17 1.302(3) . ?
C5 C6 1.514(4) . ?
O6 C17 1.224(4) . ?
C6 C7 1.518(4) . ?
O7 C23 1.268(3) . ?
C7 C8 1.512(5) . ?
O8 C23 1.249(4) . ?
C9 C10 1.509(5) . ?
C11 C12 1.499(5) . ?
C13 C14 1.514(4) . ?
C14 C15 1.513(5) . ?
C15 C16 1.526(5) . ?
C17 C18 1.532(5) . ?
C18 C20A 1.416(13) . ?
C18 C21B 1.492(8) . ?
C18 C21A 1.498(17) . ?
C18 C19B 1.515(6) . ?
C18 C20B 1.571(7) . ?
C18 C19A 1.638(15) . ?
C21A C22A 1.464(18) . ?
C21B C22B 1.254(11) . ?
C23 C24 1.530(4) . ?
C24 C27 1.526(5) . ?
C24 C25 1.530(4) . ?
C24 C26 1.536(4) . ?
C27 C28 1.507(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O1 171.16(8) . . ?
O3 Mn1 O5 94.31(8) . . ?
O1 Mn1 O5 93.04(8) . . ?
O3 Mn1 O2 81.24(8) . . ?
O1 Mn1 O2 91.85(8) . . ?
O5 Mn1 O2 173.25(9) . . ?
O3 Mn1 O2 99.14(8) . 2_666 ?
O1 Mn1 O2 85.26(8) . 2_666 ?
O5 Mn1 O2 93.67(8) . 2_666 ?
O2 Mn1 O2 82.11(8) . 2_666 ?
O3 Mn1 N1 96.53(8) . . ?
O1 Mn1 N1 76.87(8) . . ?
O5 Mn1 N1 104.36(9) . . ?
O2 Mn1 N1 81.28(8) . . ?
O2 Mn1 N1 155.09(8) 2_666 . ?
O3 Mn1 Mn1 91.05(7) . 2_666 ?
O1 Mn1 Mn1 87.80(6) . 2_666 ?
O5 Mn1 Mn1 131.15(7) . 2_666 ?
O2 Mn1 Mn1 44.43(6) . 2_666 ?
O2 Mn1 Mn1 37.68(5) 2_666 2_666 ?
N1 Mn1 Mn1 123.19(6) . 2_666 ?
O3 Mn1 Mn2 146.26(7) . . ?
O1 Mn1 Mn2 39.32(6) . . ?
O5 Mn1 Mn2 86.14(6) . . ?
O2 Mn1 Mn2 94.74(6) . . ?
O2 Mn1 Mn2 47.27(5) 2_666 . ?
N1 Mn1 Mn2 116.09(6) . . ?
Mn1 Mn1 Mn2 64.63(2) 2_666 . ?
O3 Mn1 Mn2 39.46(6) . 2_666 ?
O1 Mn1 Mn2 134.31(6) . 2_666 ?
O5 Mn1 Mn2 132.09(6) . 2_666 ?
O2 Mn1 Mn2 42.57(6) . 2_666 ?
O2 Mn1 Mn2 85.10(5) 2_666 2_666 ?
N1 Mn1 Mn2 95.00(6) . 2_666 ?
Mn1 Mn1 Mn2 59.012(19) 2_666 2_666 ?
Mn2 Mn1 Mn2 123.638(19) . 2_666 ?
C1 O1 Mn1 111.19(18) . . ?
C1 O1 Mn2 128.83(17) . . ?
Mn1 O1 Mn2 105.90(9) . . ?
C4 N1 C2 112.5(2) . . ?
C4 N1 C5 112.7(2) . . ?
C2 N1 C5 113.1(2) . . ?
C4 N1 Mn1 101.03(17) . . ?
C2 N1 Mn1 105.47(17) . . ?
C5 N1 Mn1 111.19(18) . . ?
O1 C1 C2 109.5(3) . . ?
O7 Mn2 O1 165.34(8) . . ?
O7 Mn2 O3 100.01(8) . 2_666 ?
O1 Mn2 O3 89.45(7) . 2_666 ?
O7 Mn2 O6 85.59(8) . . ?
O1 Mn2 O6 80.01(8) . . ?
O3 Mn2 O6 140.10(7) 2_666 . ?
O7 Mn2 O4 88.48(8) . 2_666 ?
O1 Mn2 O4 90.59(8) . 2_666 ?
O3 Mn2 O4 143.15(8) 2_666 2_666 ?
O6 Mn2 O4 75.86(8) . 2_666 ?
O7 Mn2 O2 96.97(7) . 2_666 ?
O1 Mn2 O2 76.96(7) . 2_666 ?
O3 Mn2 O2 64.34(7) 2_666 2_666 ?
O6 Mn2 O2 75.79(7) . 2_666 ?
O4 Mn2 O2 150.59(8) 2_666 2_666 ?
O7 Mn2 N2 97.06(8) . 2_666 ?
O1 Mn2 N2 96.49(8) . 2_666 ?
O3 Mn2 N2 72.07(8) 2_666 2_666 ?
O6 Mn2 N2 146.96(9) . 2_666 ?
O4 Mn2 N2 71.32(8) 2_666 2_666 ?
O2 Mn2 N2 135.84(8) 2_666 2_666 ?
O7 Mn2 Mn1 135.25(6) . . ?
O1 Mn2 Mn1 34.77(5) . . ?
O3 Mn2 Mn1 81.86(5) 2_666 . ?
O6 Mn2 Mn1 67.61(5) . . ?
O4 Mn2 Mn1 116.61(6) 2_666 . ?
O2 Mn2 Mn1 43.33(5) 2_666 . ?
N2 Mn2 Mn1 125.10(6) 2_666 . ?
O7 Mn2 Mn2 122.65(6) . 2_666 ?
O1 Mn2 Mn2 54.76(5) . 2_666 ?
O3 Mn2 Mn2 54.91(5) 2_666 2_666 ?
O6 Mn2 Mn2 88.71(5) . 2_666 ?
O4 Mn2 Mn2 144.36(6) 2_666 2_666 ?
O2 Mn2 Mn2 27.49(5) 2_666 2_666 ?
N2 Mn2 Mn2 116.24(6) 2_666 2_666 ?
Mn1 Mn2 Mn2 28.987(11) . 2_666 ?
C3 O2 Mn1 113.42(17) . . ?
C3 O2 Mn1 129.75(17) . 2_666 ?
Mn1 O2 Mn1 97.89(8) . 2_666 ?
C3 O2 Mn2 117.61(15) . 2_666 ?
Mn1 O2 Mn2 103.93(8) . 2_666 ?
Mn1 O2 Mn2 89.39(7) 2_666 2_666 ?
C12 N2 C10 110.6(3) . . ?
C12 N2 C13 112.1(2) . . ?
C10 N2 C13 111.9(3) . . ?
C12 N2 Mn2 108.19(19) . 2_666 ?
C10 N2 Mn2 104.16(17) . 2_666 ?
C13 N2 Mn2 109.52(19) . 2_666 ?
N1 C2 C1 109.9(3) . . ?
C9 O3 Mn1 126.79(17) . . ?
C9 O3 Mn2 118.69(17) . 2_666 ?
Mn1 O3 Mn2 109.13(9) . 2_666 ?
O2 C3 C4 108.8(2) . . ?
C11 O4 Mn2 116.85(19) . 2_666 ?
N1 C4 C3 110.8(2) . . ?
C17 O5 Mn1 125.18(19) . . ?
N1 C5 C6 116.1(3) . . ?
C17 O6 Mn2 134.6(2) . . ?
C5 C6 C7 112.0(3) . . ?
C23 O7 Mn2 130.7(2) . . ?
C8 C7 C6 112.4(3) . . ?
O3 C9 C10 109.2(3) . . ?
N2 C10 C9 111.5(3) . . ?
O4 C11 C12 110.0(3) . . ?
N2 C12 C11 111.9(3) . . ?
N2 C13 C14 117.4(3) . . ?
C15 C14 C13 111.8(3) . . ?
C14 C15 C16 112.4(4) . . ?
O6 C17 O5 125.5(3) . . ?
O6 C17 C18 119.6(3) . . ?
O5 C17 C18 114.8(3) . . ?
C20A C18 C21A 118.9(15) . . ?
C21B C18 C19B 113.5(5) . . ?
C20A C18 C17 114.0(8) . . ?
C21B C18 C17 110.7(4) . . ?
C21A C18 C17 112.3(14) . . ?
C19B C18 C17 110.7(3) . . ?
C21B C18 C20B 103.5(5) . . ?
C19B C18 C20B 108.6(5) . . ?
C17 C18 C20B 109.5(4) . . ?
C20A C18 C19A 108.9(12) . . ?
C21A C18 C19A 93.8(12) . . ?
C17 C18 C19A 106.1(10) . . ?
C22A C21A C18 104.6(14) . . ?
C22B C21B C18 116.9(9) . . ?
O8 C23 O7 124.9(3) . . ?
O8 C23 C24 118.6(3) . . ?
O7 C23 C24 116.5(3) . . ?
C27 C24 C25 110.2(3) . . ?
C27 C24 C23 112.1(3) . . ?
C25 C24 C23 111.3(3) . . ?
C27 C24 C26 108.8(3) . . ?
C25 C24 C26 108.8(3) . . ?
C23 C24 C26 105.5(3) . . ?
C28 C27 C24 114.9(3) . . ?

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
O4 H4 O8 1.04(5) 1.60(6) 2.610(3) 163(5) 2_666 yes

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_mn7
_database_code_depnum_ccdc_archive 'CCDC 2006162'
loop_
_audit_author_name
_audit_author_address
'Dmytro Nesterov'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;

_vrf_PLAT220_mn7                 
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        7.0 Ratio
RESPONSE: Large thermal motion of the terminal aliphatic groups.
;

_vrf_PLAT234_mn7                 
;
PROBLEM: Large Hirshfeld Difference C18      --C19A     .       0.28 Ang.    
RESPONSE: The C18 atom is connected to terminal CH3 and CH2CH3 groups, modeled
as disordered over two positions.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H114 Mn4 N4 O16'
_chemical_formula_weight         1319.27

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0215(6)
_cell_length_b                   13.0845(8)
_cell_length_c                   14.7338(8)
_cell_angle_alpha                111.755(3)
_cell_angle_beta                 94.625(3)
_cell_angle_gamma                113.785(3)
_cell_volume                     1738.37(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6373
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.770
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6192
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71095   11.020   13.070   14.710  111.723   94.718  113.694
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28200
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.244
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6091
_reflns_number_gt                3612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+0.2732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6091
_refine_ls_number_parameters     393
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.63733(7) 0.62751(7) 0.55119(5) 0.0314(2) Uani 1 1 d . . . . .
O1 O 0.6745(3) 0.5794(3) 0.6533(2) 0.0364(8) Uani 1 1 d . . . . .
N1 N 0.8546(4) 0.6413(4) 0.5478(3) 0.0402(10) Uani 1 1 d . . . . .
C1 C 0.8138(6) 0.6386(8) 0.7056(5) 0.087(2) Uani 1 1 d . . . . .
H1A H 0.825861 0.594372 0.742870 0.105 Uiso 1 1 calc R U . . .
H1B H 0.837701 0.722191 0.754991 0.105 Uiso 1 1 calc R U . . .
Mn2 Mn 0.49409(7) 0.52578(7) 0.70514(5) 0.0359(2) Uani 1 1 d . . . . .
O2 O 0.5808(3) 0.4624(3) 0.4436(2) 0.0312(7) Uani 1 1 d . . . . .
N2 N 0.4879(4) 0.6316(4) 0.2552(3) 0.0463(11) Uani 1 1 d . . . . .
C2 C 0.9073(5) 0.6472(6) 0.6454(4) 0.0660(18) Uani 1 1 d . . . . .
H2A H 0.930473 0.580006 0.632514 0.079 Uiso 1 1 calc R U . . .
H2B H 0.991273 0.725087 0.683270 0.079 Uiso 1 1 calc R U . . .
O3 O 0.6092(3) 0.6594(3) 0.4391(2) 0.0390(8) Uani 1 1 d . . . . .
C3 C 0.6807(4) 0.4211(4) 0.4478(3) 0.0373(12) Uani 1 1 d . . . . .
H3A H 0.656362 0.347097 0.385714 0.045 Uiso 1 1 calc R U . . .
H3B H 0.683446 0.399868 0.504204 0.045 Uiso 1 1 calc R U . . .
O4 O 0.3688(4) 0.3795(4) 0.1263(3) 0.0571(11) Uani 1 1 d . . . . .
C4 C 0.8195(5) 0.5219(5) 0.4611(4) 0.0472(14) Uani 1 1 d . . . . .
H4A H 0.888917 0.496619 0.471570 0.057 Uiso 1 1 calc R U . . .
H4B H 0.820310 0.533089 0.399616 0.057 Uiso 1 1 calc R U . . .
O5 O 0.6781(3) 0.7908(3) 0.6495(2) 0.0460(9) Uani 1 1 d . . . . .
C5 C 0.9445(6) 0.7507(5) 0.5325(4) 0.0632(17) Uani 1 1 d . . . . .
H5A H 0.958060 0.825437 0.589887 0.076 Uiso 1 1 calc R U . . .
H5B H 0.895664 0.746732 0.472493 0.076 Uiso 1 1 calc R U . . .
O6 O 0.5644(4) 0.7379(3) 0.7576(2) 0.0490(9) Uani 1 1 d . . . . .
C6 C 1.0828(6) 0.7642(6) 0.5209(5) 0.0712(18) Uani 1 1 d . . . . .
H6A H 1.071024 0.691169 0.462616 0.085 Uiso 1 1 calc R U . . .
H6B H 1.133308 0.768900 0.580568 0.085 Uiso 1 1 calc R U . . .
O7 O 0.3244(3) 0.5245(3) 0.7632(2) 0.0450(9) Uani 1 1 d . . . . .
C7 C 1.1658(7) 0.8795(6) 0.5069(6) 0.091(2) Uani 1 1 d . . . . .
H7A H 1.114068 0.875865 0.448280 0.109 Uiso 1 1 calc R U . . .
H7B H 1.179611 0.952648 0.565953 0.109 Uiso 1 1 calc R U . . .
O8 O 0.4141(4) 0.6251(4) 0.9299(3) 0.0778(14) Uani 1 1 d . . . . .
C8 C 1.3034(8) 0.8920(8) 0.4923(7) 0.133(4) Uani 1 1 d . . . . .
H8A H 1.351996 0.965912 0.483736 0.200 Uiso 1 1 calc R U . . .
H8B H 1.355824 0.897375 0.550661 0.200 Uiso 1 1 calc R U . . .
H8C H 1.290293 0.820606 0.433011 0.200 Uiso 1 1 calc R U . . .
C9 C 0.6000(6) 0.7633(5) 0.4389(4) 0.0527(15) Uani 1 1 d . . . . .
H9A H 0.685499 0.819461 0.432672 0.063 Uiso 1 1 calc R U . . .
H9B H 0.584517 0.807885 0.502135 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4830(6) 0.7204(5) 0.3513(4) 0.0590(16) Uani 1 1 d . . . . .
H10A H 0.396390 0.680582 0.365684 0.071 Uiso 1 1 calc R U . . .
H10B H 0.486912 0.791960 0.343417 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3434(6) 0.4569(6) 0.0898(4) 0.0664(17) Uani 1 1 d . . . . .
H11A H 0.250739 0.411761 0.045134 0.080 Uiso 1 1 calc R U . . .
H11B H 0.407568 0.480535 0.051034 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3593(6) 0.5708(6) 0.1764(4) 0.0649(17) Uani 1 1 d . . . . .
H12A H 0.356640 0.628952 0.151309 0.078 Uiso 1 1 calc R U . . .
H12B H 0.282496 0.548227 0.205601 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6086(6) 0.6915(5) 0.2217(4) 0.0539(15) Uani 1 1 d . . . . .
H13A H 0.609446 0.627857 0.161450 0.065 Uiso 1 1 calc R U . . .
H13B H 0.690862 0.722827 0.274196 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6189(7) 0.7976(6) 0.1978(5) 0.0703(18) Uani 1 1 d . . . . .
H14A H 0.542850 0.765608 0.139984 0.084 Uiso 1 1 calc R U . . .
H14B H 0.610552 0.859010 0.255277 0.084 Uiso 1 1 calc R U . . .
C15 C 0.7524(8) 0.8598(7) 0.1744(6) 0.098(2) Uani 1 1 d . . . . .
H15A H 0.828492 0.887323 0.230510 0.117 Uiso 1 1 calc R U . . .
H15B H 0.758237 0.799342 0.114491 0.117 Uiso 1 1 calc R U . . .
C16 C 0.7669(10) 0.9694(8) 0.1565(7) 0.150(4) Uani 1 1 d . . . . .
H16A H 0.853504 1.005172 0.141970 0.225 Uiso 1 1 calc R U . . .
H16B H 0.693153 0.942558 0.099934 0.225 Uiso 1 1 calc R U . . .
H16C H 0.763435 1.030573 0.215999 0.225 Uiso 1 1 calc R U . . .
C17 C 0.6400(6) 0.8158(5) 0.7326(4) 0.0510(14) Uani 1 1 d . . . . .
C18 C 0.6859(10) 0.9564(7) 0.8004(5) 0.111(3) Uani 1 1 d D . . . .
C19A C 0.541(2) 0.967(3) 0.798(3) 0.172(15) Uani 0.374(17) 1 d D U P A 1
H19A H 0.484263 0.917981 0.827873 0.259 Uiso 0.374(17) 1 calc R U P A 1
H19B H 0.561906 1.052771 0.836515 0.259 Uiso 0.374(17) 1 calc R U P A 1
H19C H 0.491946 0.937700 0.729419 0.259 Uiso 0.374(17) 1 calc R U P A 1
C20A C 0.752(3) 1.0369(14) 0.7530(14) 0.086(8) Uani 0.374(17) 1 d D U P A 1
H20A H 0.707090 0.994636 0.681525 0.129 Uiso 0.374(17) 1 calc R U P A 1
H20B H 0.744333 1.112239 0.782992 0.129 Uiso 0.374(17) 1 calc R U P A 1
H20C H 0.847235 1.056796 0.763233 0.129 Uiso 0.374(17) 1 calc R U P A 1
C21A C 0.725(3) 0.987(4) 0.9100(16) 0.208(19) Uani 0.374(17) 1 d D U P A 1
H21A H 0.667349 0.922466 0.927475 0.249 Uiso 0.374(17) 1 calc R U P A 1
H21B H 0.735519 1.067994 0.955807 0.249 Uiso 0.374(17) 1 calc R U P A 1
C22A C 0.8575(18) 0.9866(16) 0.8929(13) 0.262(8) Uani 0.374(17) 1 d D U P A 1
H22A H 0.915028 1.005188 0.955275 0.394 Uiso 0.374(17) 1 calc R U P A 1
H22B H 0.837723 0.905854 0.842382 0.394 Uiso 0.374(17) 1 calc R U P A 1
H22C H 0.904376 1.048141 0.870082 0.394 Uiso 0.374(17) 1 calc R U P A 1
C19B C 0.6095(16) 0.9698(11) 0.8808(9) 0.112(6) Uani 0.626(17) 1 d D U P A 2
H19D H 0.513348 0.911817 0.850585 0.168 Uiso 0.626(17) 1 calc R U P A 2
H19E H 0.645436 0.953118 0.932153 0.168 Uiso 0.626(17) 1 calc R U P A 2
H19F H 0.620947 1.053107 0.910895 0.168 Uiso 0.626(17) 1 calc R U P A 2
C20B C 0.627(3) 1.0076(17) 0.7319(12) 0.173(9) Uani 0.626(17) 1 d D U P A 2
H20D H 0.527979 0.966885 0.714991 0.259 Uiso 0.626(17) 1 calc R U P A 2
H20E H 0.661416 1.095804 0.769520 0.259 Uiso 0.626(17) 1 calc R U P A 2
H20F H 0.655999 0.990305 0.670737 0.259 Uiso 0.626(17) 1 calc R U P A 2
C21B C 0.8375(17) 1.030(2) 0.8174(18) 0.240(13) Uani 0.626(17) 1 d D U P A 2
H21C H 0.870753 1.001229 0.758975 0.289 Uiso 0.626(17) 1 calc R U P A 2
H21D H 0.870561 1.119643 0.845526 0.289 Uiso 0.626(17) 1 calc R U P A 2
C22B C 0.8575(18) 0.9866(16) 0.8929(13) 0.262(8) Uani 0.626(17) 1 d D U P A 2
H22D H 0.954302 1.020458 0.921944 0.394 Uiso 0.626(17) 1 calc R U P A 2
H22E H 0.815601 1.013188 0.945394 0.394 Uiso 0.626(17) 1 calc R U P A 2
H22F H 0.815789 0.897286 0.860679 0.394 Uiso 0.626(17) 1 calc R U P A 2
C23 C 0.3197(6) 0.5786(5) 0.8535(4) 0.0489(14) Uani 1 1 d . . . . .
C24 C 0.1921(6) 0.5934(6) 0.8659(4) 0.0597(17) Uani 1 1 d . . . . .
C25 C 0.1815(7) 0.6298(7) 0.9747(4) 0.084(2) Uani 1 1 d . . . . .
H25A H 0.265417 0.701941 1.020045 0.126 Uiso 1 1 calc R U . . .
H25B H 0.105825 0.648241 0.981241 0.126 Uiso 1 1 calc R U . . .
H25C H 0.166578 0.562107 0.991339 0.126 Uiso 1 1 calc R U . . .
C26 C 0.2068(8) 0.7040(8) 0.8383(5) 0.104(3) Uani 1 1 d . . . . .
H26A H 0.288874 0.778579 0.883256 0.156 Uiso 1 1 calc R U . . .
H26B H 0.212410 0.682243 0.769498 0.156 Uiso 1 1 calc R U . . .
H26C H 0.128115 0.717609 0.845365 0.156 Uiso 1 1 calc R U . . .
C27 C 0.0654(8) 0.4833(9) 0.7945(6) 0.112(3) Uani 1 1 d . . . . .
H27A H 0.070545 0.469191 0.725839 0.135 Uiso 1 1 calc R U . . .
H27B H -0.012029 0.499671 0.804603 0.135 Uiso 1 1 calc R U . . .
C28 C 0.0399(9) 0.3682(9) 0.8057(7) 0.133(3) Uani 1 1 d . . . . .
H28A H -0.044160 0.299829 0.757013 0.199 Uiso 1 1 calc R U . . .
H28B H 0.115023 0.350108 0.794150 0.199 Uiso 1 1 calc R U . . .
H28C H 0.032390 0.380611 0.872971 0.199 Uiso 1 1 calc R U . . .
H4 H 0.434(7) 0.363(7) 0.098(5) 0.11(3) Uiso 1 1 d . . . . .


_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 O3 1.879(3) . ?
Mn1 O1 1.908(3) . ?
Mn1 O5 1.922(3) . ?
Mn1 O2 1.945(3) . ?
Mn1 O2 2.232(3) 2_666 ?
Mn1 N1 2.334(4) . ?
Mn1 Mn1 3.1556(14) 2_666 ?
Mn1 Mn2 3.2450(10) . ?
Mn1 Mn2 3.3975(9) 2_666 ?
O1 C1 1.399(6) . ?
O1 Mn2 2.132(3) . ?
N1 C2 1.469(6) . ?
N1 C4 1.476(6) . ?
N1 C5 1.488(7) . ?
C1 C2 1.410(7) . ?
Mn2 O7 2.115(3) . ?
Mn2 O3 2.291(3) 2_666 ?
Mn2 O6 2.342(4) . ?
Mn2 O2 2.360(3) 2_666 ?
Mn2 O4 2.364(4) 2_666 ?
Mn2 N2 2.414(4) 2_666 ?
Mn2 Mn2 5.8470(13) 2_666 ?
O2 C3 1.416(5) . ?
N2 C12 1.459(6) . ?
N2 C13 1.477(6) . ?
N2 C10 1.484(6) . ?
O3 C9 1.405(5) . ?
C3 C4 1.500(6) . ?
O4 C11 1.416(6) . ?
O5 C17 1.295(6) . ?
C5 C6 1.495(7) . ?
O6 C17 1.229(6) . ?
C6 C7 1.518(8) . ?
O7 C23 1.272(5) . ?
C7 C8 1.500(9) . ?
O8 C23 1.230(6) . ?
C9 C10 1.501(7) . ?
C11 C12 1.491(8) . ?
C13 C14 1.517(7) . ?
C14 C15 1.506(9) . ?
C15 C16 1.502(10) . ?
C17 C18 1.563(9) . ?
C18 C20A 1.461(14) . ?
C18 C21A 1.489(17) . ?
C18 C21B 1.497(15) . ?
C18 C19B 1.507(11) . ?
C18 C20B 1.624(14) . ?
C18 C19A 1.663(16) . ?
C18 C22B 2.04(2) . ?
C18 C22A 2.04(2) . ?
C21A C22A 1.510(18) . ?
C21B C22B 1.467(16) . ?
C23 C24 1.511(7) . ?
C24 C27 1.466(10) . ?
C24 C25 1.522(7) . ?
C24 C26 1.595(9) . ?
C27 C28 1.491(11) . ?

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
O3 Mn1 O1 171.85(13) . . ?
O3 Mn1 O5 94.27(14) . . ?
O1 Mn1 O5 92.77(14) . . ?
O3 Mn1 O2 81.43(13) . . ?
O1 Mn1 O2 91.82(13) . . ?
O5 Mn1 O2 174.13(13) . . ?
O3 Mn1 O2 99.13(12) . 2_666 ?
O1 Mn1 O2 84.37(11) . 2_666 ?
O5 Mn1 O2 94.68(13) . 2_666 ?
O2 Mn1 O2 82.12(12) . 2_666 ?
O3 Mn1 N1 96.93(13) . . ?
O1 Mn1 N1 77.41(13) . . ?
O5 Mn1 N1 103.42(15) . . ?
O2 Mn1 N1 81.16(13) . . ?
O2 Mn1 N1 154.76(13) 2_666 . ?
O3 Mn1 Mn1 91.17(10) . 2_666 ?
O1 Mn1 Mn1 87.14(10) . 2_666 ?
O5 Mn1 Mn1 132.13(11) . 2_666 ?
O2 Mn1 Mn1 44.49(8) . 2_666 ?
O2 Mn1 Mn1 37.63(7) 2_666 2_666 ?
N1 Mn1 Mn1 123.04(11) . 2_666 ?
O3 Mn1 Mn2 145.62(10) . . ?
O1 Mn1 Mn2 39.00(9) . . ?
O5 Mn1 Mn2 86.74(10) . . ?
O2 Mn1 Mn2 94.54(9) . . ?
O2 Mn1 Mn2 46.66(7) 2_666 . ?
N1 Mn1 Mn2 116.28(10) . . ?
Mn1 Mn1 Mn2 64.10(3) 2_666 . ?
O3 Mn1 Mn2 39.70(10) . 2_666 ?
O1 Mn1 Mn2 134.11(10) . 2_666 ?
O5 Mn1 Mn2 132.64(10) . 2_666 ?
O2 Mn1 Mn2 42.43(8) . 2_666 ?
O2 Mn1 Mn2 85.41(7) 2_666 2_666 ?
N1 Mn1 Mn2 94.79(9) . 2_666 ?
Mn1 Mn1 Mn2 59.23(2) 2_666 2_666 ?
Mn2 Mn1 Mn2 123.33(2) . 2_666 ?
C1 O1 Mn1 114.3(3) . . ?
C1 O1 Mn2 130.6(3) . . ?
Mn1 O1 Mn2 106.73(13) . . ?
C2 N1 C4 112.5(4) . . ?
C2 N1 C5 113.3(4) . . ?
C4 N1 C5 112.6(4) . . ?
C2 N1 Mn1 104.3(3) . . ?
C4 N1 Mn1 101.6(3) . . ?
C5 N1 Mn1 111.6(3) . . ?
O1 C1 C2 115.9(5) . . ?
O7 Mn2 O1 163.39(13) . . ?
O7 Mn2 O3 101.55(12) . 2_666 ?
O1 Mn2 O3 89.27(11) . 2_666 ?
O7 Mn2 O6 84.77(13) . . ?
O1 Mn2 O6 78.90(12) . . ?
O3 Mn2 O6 140.40(12) 2_666 . ?
O7 Mn2 O2 96.45(11) . 2_666 ?
O1 Mn2 O2 76.62(10) . 2_666 ?
O3 Mn2 O2 64.86(10) 2_666 2_666 ?
O6 Mn2 O2 75.63(11) . 2_666 ?
O7 Mn2 O4 88.67(13) . 2_666 ?
O1 Mn2 O4 90.49(13) . 2_666 ?
O3 Mn2 O4 141.89(13) 2_666 2_666 ?
O6 Mn2 O4 76.50(13) . 2_666 ?
O2 Mn2 O4 151.05(13) 2_666 2_666 ?
O7 Mn2 N2 97.39(14) . 2_666 ?
O1 Mn2 N2 98.00(13) . 2_666 ?
O3 Mn2 N2 71.44(12) 2_666 2_666 ?
O6 Mn2 N2 147.20(13) . 2_666 ?
O2 Mn2 N2 135.94(12) 2_666 2_666 ?
O4 Mn2 N2 70.86(14) 2_666 2_666 ?
O7 Mn2 Mn1 134.24(9) . . ?
O1 Mn2 Mn1 34.27(8) . . ?
O3 Mn2 Mn1 82.08(8) 2_666 . ?
O6 Mn2 Mn1 66.91(9) . . ?
O2 Mn2 Mn1 43.47(7) 2_666 . ?
O4 Mn2 Mn1 116.48(10) 2_666 . ?
N2 Mn2 Mn1 126.03(10) 2_666 . ?
O7 Mn2 Mn2 122.57(9) . 2_666 ?
O1 Mn2 Mn2 54.36(7) . 2_666 ?
O3 Mn2 Mn2 55.15(8) 2_666 2_666 ?
O6 Mn2 Mn2 88.30(9) . 2_666 ?
O2 Mn2 Mn2 27.66(7) 2_666 2_666 ?
O4 Mn2 Mn2 144.09(10) 2_666 2_666 ?
N2 Mn2 Mn2 116.67(10) 2_666 2_666 ?
Mn1 Mn2 Mn2 29.045(14) . 2_666 ?
C3 O2 Mn1 113.2(2) . . ?
C3 O2 Mn1 128.3(3) . 2_666 ?
Mn1 O2 Mn1 97.88(12) . 2_666 ?
C3 O2 Mn2 119.0(3) . 2_666 ?
Mn1 O2 Mn2 103.79(13) . 2_666 ?
Mn1 O2 Mn2 89.87(10) 2_666 2_666 ?
C12 N2 C13 111.8(4) . . ?
C12 N2 C10 110.9(4) . . ?
C13 N2 C10 112.0(4) . . ?
C12 N2 Mn2 107.6(3) . 2_666 ?
C13 N2 Mn2 109.7(3) . 2_666 ?
C10 N2 Mn2 104.6(3) . 2_666 ?
C1 C2 N1 113.9(4) . . ?
C9 O3 Mn1 127.6(3) . . ?
C9 O3 Mn2 119.7(3) . 2_666 ?
Mn1 O3 Mn2 108.71(15) . 2_666 ?
O2 C3 C4 109.7(4) . . ?
C11 O4 Mn2 117.5(3) . 2_666 ?
N1 C4 C3 112.0(4) . . ?
C17 O5 Mn1 125.5(3) . . ?
N1 C5 C6 116.7(5) . . ?
C17 O6 Mn2 133.9(3) . . ?
C5 C6 C7 112.1(5) . . ?
C23 O7 Mn2 130.5(3) . . ?
C8 C7 C6 112.4(6) . . ?
O3 C9 C10 109.2(4) . . ?
N2 C10 C9 111.8(4) . . ?
O4 C11 C12 110.1(5) . . ?
N2 C12 C11 112.4(5) . . ?
N2 C13 C14 117.4(5) . . ?
C15 C14 C13 112.8(6) . . ?
C16 C15 C14 113.2(7) . . ?
O6 C17 O5 125.2(5) . . ?
O6 C17 C18 118.7(5) . . ?
O5 C17 C18 115.9(5) . . ?
C20A C18 C21A 126.3(17) . . ?
C21B C18 C19B 125.6(12) . . ?
C20A C18 C17 113.5(8) . . ?
C21A C18 C17 110.7(16) . . ?
C21B C18 C17 109.1(12) . . ?
C19B C18 C17 110.3(7) . . ?
C21B C18 C20B 100.4(12) . . ?
C19B C18 C20B 101.5(11) . . ?
C17 C18 C20B 107.7(8) . . ?
C20A C18 C19A 99.3(14) . . ?
C21A C18 C19A 97.2(14) . . ?
C17 C18 C19A 105.1(12) . . ?
C21B C18 C22B 45.8(8) . . ?
C19B C18 C22B 94.8(8) . . ?
C17 C18 C22B 95.0(7) . . ?
C20B C18 C22B 144.9(11) . . ?
C20A C18 C22A 99.4(12) . . ?
C21A C18 C22A 47.5(9) . . ?
C17 C18 C22A 95.0(7) . . ?
C19A C18 C22A 144.2(13) . . ?
C18 C21A C22A 85.9(14) . . ?
C21A C22A C18 46.6(8) . . ?
C22B C21B C18 87.2(13) . . ?
C21B C22B C18 47.0(8) . . ?
O8 C23 O7 124.6(5) . . ?
O8 C23 C24 118.5(5) . . ?
O7 C23 C24 116.8(4) . . ?
C27 C24 C23 112.8(5) . . ?
C27 C24 C25 110.9(5) . . ?
C23 C24 C25 112.1(4) . . ?
C27 C24 C26 106.4(6) . . ?
C23 C24 C26 106.1(5) . . ?
C25 C24 C26 108.2(5) . . ?
C24 C27 C28 113.6(7) . . ?

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
O4 H4 O8 0.92(7) 1.71(7) 2.610(5) 164(7) 2_666 yes

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_mn6
_database_code_depnum_ccdc_archive 'CCDC 1963798'
loop_
_audit_author_name
_audit_author_address
'Dmytro Nesterov'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;

_vrf_PLAT220_mn6                 
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio  
RESPONSE: Large thermal motion of the terminal aliphatic groups.
;

_vrf_PLAT242_mn6                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C24 Check   
RESPONSE: The C24 atom is connected to two terminal CH2CH3 groups, one of which
was found to be disordered over two positions.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H114 Mn4 N4 O16'
_chemical_formula_weight         1319.27

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3934(10)
_cell_length_b                   13.1548(12)
_cell_length_c                   14.1256(13)
_cell_angle_alpha                101.165(3)
_cell_angle_beta                 107.024(3)
_cell_angle_gamma                114.891(3)
_cell_volume                     1709.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9571
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      30.27

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.784
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6780
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71035   11.400   13.160   14.126  101.160  106.974  114.955
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10476
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         30.646
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10476
_reflns_number_gt                7189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0788P)²+2.2400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10476
_refine_ls_number_parameters     376
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.41380(5) 0.42878(4) 0.55814(3) 0.02852(12) Uani 1 1 d . . . . .
O1 O 0.4773(2) 0.58197(19) 0.65825(17) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.2000(3) 0.4146(3) 0.5510(2) 0.0404(6) Uani 1 1 d . . . . .
C1 C 0.3906(5) 0.5861(5) 0.7076(4) 0.085(2) Uani 1 1 d . . . . .
H1A H 0.404740 0.666597 0.725663 0.102 Uiso 1 1 calc R U . . .
H1B H 0.423554 0.574424 0.773975 0.102 Uiso 1 1 calc R U . . .
Mn2 Mn 0.70270(5) 0.68448(4) 0.70831(4) 0.03453(14) Uani 1 1 d . . . . .
O2 O 0.3676(2) 0.48048(19) 0.43880(16) 0.0308(4) Uani 1 1 d . . . . .
N2 N 0.2670(3) 0.1152(3) 0.2610(2) 0.0447(7) Uani 1 1 d . . . . .
C2 C 0.2445(5) 0.5048(6) 0.6529(4) 0.0838(19) Uani 1 1 d . . . . .
H2A H 0.196285 0.549785 0.640297 0.101 Uiso 1 1 calc R U . . .
H2B H 0.212714 0.463273 0.698108 0.101 Uiso 1 1 calc R U . . .
O3 O 0.3339(3) 0.28196(19) 0.44720(17) 0.0384(5) Uani 1 1 d . . . . .
C3 C 0.2801(4) 0.5310(3) 0.4407(3) 0.0374(7) Uani 1 1 d . . . . .
H3A H 0.245355 0.540583 0.373538 0.045 Uiso 1 1 calc R U . . .
H3B H 0.335191 0.609860 0.496913 0.045 Uiso 1 1 calc R U . . .
O4 O 0.2641(4) 0.2331(3) 0.1173(2) 0.0576(7) Uani 1 1 d D . . . .
C4 C 0.1548(4) 0.4489(3) 0.4597(3) 0.0429(8) Uani 1 1 d . . . . .
H4A H 0.103775 0.489639 0.472051 0.051 Uiso 1 1 calc R U . . .
H4B H 0.089776 0.376741 0.396425 0.051 Uiso 1 1 calc R U . . .
O5 O 0.4655(3) 0.3685(2) 0.66824(18) 0.0392(5) Uani 1 1 d . . . . .
C5 C 0.0949(4) 0.2908(4) 0.5347(4) 0.0617(11) Uani 1 1 d . . . . .
H5A H 0.133125 0.272115 0.595558 0.074 Uiso 1 1 calc R U . . .
H5B H 0.085970 0.235709 0.472790 0.074 Uiso 1 1 calc R U . . .
O6 O 0.6812(3) 0.5293(2) 0.77774(19) 0.0447(6) Uani 1 1 d . . . . .
C6 C -0.0529(4) 0.2660(4) 0.5196(4) 0.0632(11) Uani 1 1 d . . . . .
H6A H -0.090125 0.289351 0.461995 0.076 Uiso 1 1 calc R U . . .
H6B H -0.046828 0.314855 0.583850 0.076 Uiso 1 1 calc R U . . .
O7 O 0.9204(3) 0.7389(2) 0.7643(2) 0.0473(6) Uani 1 1 d . . . . .
C7 C -0.1554(5) 0.1344(5) 0.4947(5) 0.0809(16) Uani 1 1 d . . . . .
H7A H -0.155021 0.085364 0.433963 0.097 Uiso 1 1 calc R U . . .
H7B H -0.121612 0.113021 0.554816 0.097 Uiso 1 1 calc R U . . .
O8 O 0.9980(4) 0.8136(4) 0.9397(2) 0.0772(10) Uani 1 1 d . . . . .
C8 C -0.3058(6) 0.1053(6) 0.4707(6) 0.099(2) Uani 1 1 d . . . . .
H8A H -0.364932 0.021144 0.455709 0.149 Uiso 1 1 calc R U . . .
H8B H -0.307642 0.151916 0.531087 0.149 Uiso 1 1 calc R U . . .
H8C H -0.341077 0.124239 0.410144 0.149 Uiso 1 1 calc R U . . .
C9 C 0.3357(5) 0.1774(3) 0.4537(3) 0.0495(9) Uani 1 1 d . . . . .
H9A H 0.245188 0.119144 0.449933 0.059 Uiso 1 1 calc R U . . .
H9B H 0.410441 0.196815 0.520923 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3621(5) 0.1253(4) 0.3633(3) 0.0539(10) Uani 1 1 d . . . . .
H10A H 0.460503 0.176043 0.376038 0.065 Uiso 1 1 calc R U . . .
H10B H 0.347012 0.046130 0.359982 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2473(5) 0.1174(4) 0.0838(3) 0.0627(12) Uani 1 1 d D . . . .
H11A H 0.290842 0.112521 0.034791 0.075 Uiso 1 1 calc R U . . .
H11B H 0.146576 0.056987 0.046995 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3149(5) 0.0937(4) 0.1769(4) 0.0555(10) Uani 1 1 d . . . . .
H12A H 0.292586 0.010779 0.154139 0.067 Uiso 1 1 calc R U . . .
H12B H 0.417586 0.145164 0.205745 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1150(4) 0.0259(3) 0.2282(3) 0.0466(8) Uani 1 1 d . . . . .
H13A H 0.058104 0.031788 0.165601 0.056 Uiso 1 1 calc R U . . .
H13B H 0.088166 0.048601 0.284458 0.056 Uiso 1 1 calc R U . . .
C14 C 0.0752(5) -0.1041(4) 0.2036(4) 0.0539(9) Uani 1 1 d . . . . .
H14A H 0.133404 -0.111095 0.264716 0.065 Uiso 1 1 calc R U . . .
H14B H 0.095780 -0.129700 0.144351 0.065 Uiso 1 1 calc R U . . .
C15 C -0.0807(5) -0.1865(4) 0.1761(4) 0.0676(12) Uani 1 1 d . . . . .
H15A H -0.099208 -0.165922 0.237759 0.081 Uiso 1 1 calc R U . . .
H15B H -0.138788 -0.173844 0.119453 0.081 Uiso 1 1 calc R U . . .
C16 C -0.1236(7) -0.3181(5) 0.1412(6) 0.094(2) Uani 1 1 d . . . . .
H16A H -0.222873 -0.366788 0.124675 0.142 Uiso 1 1 calc R U . . .
H16B H -0.107342 -0.339427 0.079297 0.142 Uiso 1 1 calc R U . . .
H16C H -0.067771 -0.331507 0.197578 0.142 Uiso 1 1 calc R U . . .
C17 C 0.5824(4) 0.4291(3) 0.7557(2) 0.0373(7) Uani 1 1 d . . . . .
C18 C 0.5880(4) 0.3640(4) 0.8338(3) 0.0471(8) Uani 1 1 d . . . . .
H18A H 0.684189 0.411747 0.891696 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5641(6) 0.2407(5) 0.7838(4) 0.0712(13) Uani 1 1 d . . . . .
H19A H 0.568803 0.203706 0.836836 0.085 Uiso 1 1 calc R U . . .
H19B H 0.468617 0.191559 0.727020 0.085 Uiso 1 1 calc R U . . .
C20 C 0.6673(8) 0.2391(7) 0.7395(6) 0.102(2) Uani 1 1 d . . . . .
H20A H 0.644431 0.157646 0.709419 0.153 Uiso 1 1 calc R U . . .
H20B H 0.661795 0.273320 0.685295 0.153 Uiso 1 1 calc R U . . .
H20C H 0.762169 0.285488 0.795317 0.153 Uiso 1 1 calc R U . . .
C21 C 0.4846(5) 0.3630(5) 0.8819(4) 0.0654(12) Uani 1 1 d . . . . .
H21A H 0.497626 0.443104 0.902831 0.079 Uiso 1 1 calc R U . . .
H21B H 0.388091 0.308741 0.827637 0.079 Uiso 1 1 calc R U . . .
C22 C 0.5007(7) 0.3254(6) 0.9774(4) 0.0903(18) Uani 1 1 d . . . . .
H22A H 0.431950 0.327142 1.002850 0.135 Uiso 1 1 calc R U . . .
H22B H 0.485388 0.245302 0.957243 0.135 Uiso 1 1 calc R U . . .
H22C H 0.595100 0.379882 1.032558 0.135 Uiso 1 1 calc R U . . .
C23 C 1.0131(4) 0.7782(4) 0.8586(3) 0.0531(9) Uani 1 1 d . . . . .
C24 C 1.1485(5) 0.7777(7) 0.8727(5) 0.0889(19) Uani 1 1 d . . . . .
H24A H 1.212545 0.823569 0.948294 0.107 Uiso 1 1 calc R U . A 1
C25 C 1.1224(12) 0.6521(12) 0.8533(10) 0.166(5) Uani 1 1 d . . . . .
H25A H 1.068065 0.606557 0.777487 0.199 Uiso 1 1 calc R U . . .
H25B H 1.214104 0.656856 0.872786 0.199 Uiso 1 1 calc R U . . .
C26 C 1.0512(15) 0.5853(12) 0.9058(12) 0.187(5) Uani 1 1 d . . . . .
H26A H 1.041856 0.507343 0.886255 0.280 Uiso 1 1 calc R U . . .
H26B H 1.104927 0.626856 0.981316 0.280 Uiso 1 1 calc R U . . .
H26C H 0.958218 0.576326 0.885580 0.280 Uiso 1 1 calc R U . . .
C27A C 1.2226(10) 0.8353(17) 0.8171(12) 0.235(9) Uani 0.527(19) 1 d D . P B 1
H27A H 1.162489 0.786116 0.742350 0.282 Uiso 0.527(19) 1 calc R U P B 1
H27B H 1.306259 0.827109 0.834518 0.282 Uiso 0.527(19) 1 calc R U P B 1
C28A C 1.273(2) 0.9615(16) 0.8240(17) 0.175(13) Uani 0.527(19) 1 d D . P B 1
H28A H 1.320648 0.977638 0.777855 0.263 Uiso 0.527(19) 1 calc R U P B 1
H28B H 1.193717 0.973571 0.802738 0.263 Uiso 0.527(19) 1 calc R U P B 1
H28C H 1.339058 1.015013 0.895914 0.263 Uiso 0.527(19) 1 calc R U P B 1
C27B C 1.2226(10) 0.8353(17) 0.8171(12) 0.235(9) Uani 0.473(19) 1 d D . P B 2
H27C H 1.177793 0.879655 0.793105 0.282 Uiso 0.473(19) 1 calc R U P B 2
H27D H 1.193861 0.770273 0.753465 0.282 Uiso 0.473(19) 1 calc R U P B 2
C28B C 1.3775(12) 0.9179(18) 0.8493(17) 0.147(10) Uani 0.473(19) 1 d D . P B 2
H28D H 1.390693 0.940558 0.790881 0.220 Uiso 0.473(19) 1 calc R U P B 2
H28E H 1.412560 0.988626 0.908913 0.220 Uiso 0.473(19) 1 calc R U P B 2
H28F H 1.428864 0.877644 0.868693 0.220 Uiso 0.473(19) 1 calc R U P B 2
H4 H 0.179(3) 0.222(4) 0.097(5) 0.10(2) Uiso 1 1 d D . . . .


_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 O3 1.878(2) . ?
Mn1 O1 1.912(2) . ?
Mn1 O5 1.931(2) . ?
Mn1 O2 1.951(2) . ?
Mn1 O2 2.246(2) 2_666 ?
Mn1 N1 2.334(3) . ?
Mn1 Mn1 3.1700(9) 2_666 ?
Mn1 Mn2 3.2368(7) . ?
Mn1 Mn2 3.3742(7) 2_666 ?
O1 C1 1.378(4) . ?
O1 Mn2 2.137(2) . ?
N1 C2 1.463(5) . ?
N1 C4 1.471(5) . ?
N1 C5 1.481(5) . ?
C1 C2 1.393(6) . ?
Mn2 O7 2.104(3) . ?
Mn2 O3 2.278(2) 2_666 ?
Mn2 O4 2.337(3) 2_666 ?
Mn2 O2 2.342(2) 2_666 ?
Mn2 O6 2.384(3) . ?
Mn2 N2 2.440(3) 2_666 ?
O2 C3 1.415(4) . ?
N2 C12 1.472(5) . ?
N2 C10 1.473(5) . ?
N2 C13 1.484(5) . ?
O3 C9 1.405(4) . ?
C3 C4 1.522(5) . ?
O4 C11 1.414(5) . ?
O5 C17 1.303(4) . ?
C5 C6 1.513(6) . ?
O6 C17 1.220(4) . ?
C6 C7 1.519(7) . ?
O7 C23 1.268(5) . ?
C7 C8 1.503(8) . ?
O8 C23 1.239(5) . ?
C9 C10 1.499(6) . ?
C11 C12 1.479(7) . ?
C13 C14 1.508(5) . ?
C14 C15 1.514(6) . ?
C15 C16 1.515(7) . ?
C17 C18 1.525(5) . ?
C18 C19 1.509(6) . ?
C18 C21 1.519(6) . ?
C19 C20 1.489(8) . ?
C21 C22 1.512(6) . ?
C23 C24 1.500(7) . ?
C24 C27B 1.409(13) . ?
C24 C27A 1.409(13) . ?
C24 C25 1.502(13) . ?
C25 C26 1.408(14) . ?
C27A C28A 1.481(5) . ?
C27B C28B 1.492(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O1 172.24(10) . . ?
O3 Mn1 O5 93.82(10) . . ?
O1 Mn1 O5 93.00(10) . . ?
O3 Mn1 O2 81.76(9) . . ?
O1 Mn1 O2 91.66(9) . . ?
O5 Mn1 O2 174.22(10) . . ?
O3 Mn1 O2 98.55(9) . 2_666 ?
O1 Mn1 O2 84.54(9) . 2_666 ?
O5 Mn1 O2 94.91(9) . 2_666 ?
O2 Mn1 O2 82.14(9) . 2_666 ?
O3 Mn1 N1 97.26(11) . . ?
O1 Mn1 N1 77.53(10) . . ?
O5 Mn1 N1 103.39(11) . . ?
O2 Mn1 N1 80.95(10) . . ?
O2 Mn1 N1 154.87(10) 2_666 . ?
O3 Mn1 Mn1 90.98(8) . 2_666 ?
O1 Mn1 Mn1 87.16(7) . 2_666 ?
O5 Mn1 Mn1 132.30(8) . 2_666 ?
O2 Mn1 Mn1 44.57(6) . 2_666 ?
O2 Mn1 Mn1 37.57(5) 2_666 2_666 ?
N1 Mn1 Mn1 122.99(8) . 2_666 ?
O3 Mn1 Mn2 144.75(8) . . ?
O1 Mn1 Mn2 39.38(7) . . ?
O5 Mn1 Mn2 87.40(7) . . ?
O2 Mn1 Mn2 94.06(6) . . ?
O2 Mn1 Mn2 46.35(5) 2_666 . ?
N1 Mn1 Mn2 116.74(7) . . ?
Mn1 Mn1 Mn2 63.549(18) 2_666 . ?
O3 Mn1 Mn2 39.89(7) . 2_666 ?
O1 Mn1 Mn2 134.02(7) . 2_666 ?
O5 Mn1 Mn2 132.52(7) . 2_666 ?
O2 Mn1 Mn2 42.50(6) . 2_666 ?
O2 Mn1 Mn2 85.27(5) 2_666 2_666 ?
N1 Mn1 Mn2 94.58(7) . 2_666 ?
Mn1 Mn1 Mn2 59.188(17) 2_666 2_666 ?
Mn2 Mn1 Mn2 122.738(16) . 2_666 ?
C1 O1 Mn1 116.5(2) . . ?
C1 O1 Mn2 132.2(2) . . ?
Mn1 O1 Mn2 106.04(10) . . ?
C2 N1 C4 113.1(4) . . ?
C2 N1 C5 113.9(4) . . ?
C4 N1 C5 112.2(3) . . ?
C2 N1 Mn1 103.0(2) . . ?
C4 N1 Mn1 102.60(19) . . ?
C5 N1 Mn1 111.0(2) . . ?
O1 C1 C2 118.3(4) . . ?
O7 Mn2 O1 163.02(10) . . ?
O7 Mn2 O3 100.36(10) . 2_666 ?
O1 Mn2 O3 89.80(9) . 2_666 ?
O7 Mn2 O4 89.62(11) . 2_666 ?
O1 Mn2 O4 90.75(10) . 2_666 ?
O3 Mn2 O4 141.66(10) 2_666 2_666 ?
O7 Mn2 O2 94.23(9) . 2_666 ?
O1 Mn2 O2 77.48(8) . 2_666 ?
O3 Mn2 O2 65.71(8) 2_666 2_666 ?
O4 Mn2 O2 150.95(10) 2_666 2_666 ?
O7 Mn2 O6 85.05(10) . . ?
O1 Mn2 O6 78.60(9) . . ?
O3 Mn2 O6 141.61(9) 2_666 . ?
O4 Mn2 O6 75.63(10) 2_666 . ?
O2 Mn2 O6 76.04(8) 2_666 . ?
O7 Mn2 N2 97.02(11) . 2_666 ?
O1 Mn2 N2 99.17(10) . 2_666 ?
O3 Mn2 N2 70.86(9) 2_666 2_666 ?
O4 Mn2 N2 71.23(11) 2_666 2_666 ?
O2 Mn2 N2 136.40(9) 2_666 2_666 ?
O6 Mn2 N2 146.76(10) . 2_666 ?
O7 Mn2 Mn1 132.89(8) . . ?
O1 Mn2 Mn1 34.58(6) . . ?
O3 Mn2 Mn1 82.66(6) 2_666 . ?
O4 Mn2 Mn1 116.88(8) 2_666 . ?
O2 Mn2 Mn1 43.93(5) 2_666 . ?
O6 Mn2 Mn1 67.04(6) . . ?
N2 Mn2 Mn1 127.27(8) 2_666 . ?
C3 O2 Mn1 113.25(18) . . ?
C3 O2 Mn1 126.76(19) . 2_666 ?
Mn1 O2 Mn1 97.86(9) . 2_666 ?
C3 O2 Mn2 121.02(19) . 2_666 ?
Mn1 O2 Mn2 103.25(9) . 2_666 ?
Mn1 O2 Mn2 89.72(8) 2_666 2_666 ?
C12 N2 C10 111.9(3) . . ?
C12 N2 C13 112.1(3) . . ?
C10 N2 C13 112.8(3) . . ?
C12 N2 Mn2 105.4(2) . 2_666 ?
C10 N2 Mn2 104.6(2) . 2_666 ?
C13 N2 Mn2 109.4(2) . 2_666 ?
C1 C2 N1 115.4(3) . . ?
C9 O3 Mn1 128.3(2) . . ?
C9 O3 Mn2 120.6(2) . 2_666 ?
Mn1 O3 Mn2 108.19(10) . 2_666 ?
O2 C3 C4 109.5(3) . . ?
C11 O4 Mn2 117.8(3) . 2_666 ?
N1 C4 C3 112.4(3) . . ?
C17 O5 Mn1 125.2(2) . . ?
N1 C5 C6 116.7(4) . . ?
C17 O6 Mn2 133.1(2) . . ?
C5 C6 C7 112.5(4) . . ?
C23 O7 Mn2 129.9(3) . . ?
C8 C7 C6 113.6(5) . . ?
O3 C9 C10 109.0(3) . . ?
N2 C10 C9 111.6(3) . . ?
O4 C11 C12 109.9(3) . . ?
N2 C12 C11 112.5(3) . . ?
N2 C13 C14 116.9(3) . . ?
C13 C14 C15 112.5(4) . . ?
C16 C15 C14 112.4(4) . . ?
O6 C17 O5 125.6(3) . . ?
O6 C17 C18 120.5(3) . . ?
O5 C17 C18 113.9(3) . . ?
C19 C18 C21 113.7(4) . . ?
C19 C18 C17 112.2(3) . . ?
C21 C18 C17 108.7(3) . . ?
C20 C19 C18 115.0(5) . . ?
C22 C21 C18 114.7(4) . . ?
O8 C23 O7 124.7(4) . . ?
O8 C23 C24 117.8(4) . . ?
O7 C23 C24 117.5(4) . . ?
C27B C24 C23 116.0(8) . . ?
C27A C24 C23 116.0(8) . . ?
C27B C24 C25 112.8(11) . . ?
C27A C24 C25 112.8(11) . . ?
C23 C24 C25 110.1(6) . . ?
C26 C25 C24 118.4(9) . . ?
C24 C27A C28A 126.6(18) . . ?
C24 C27B C28B 131.7(14) . . ?

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
O4 H4 O8 0.870(19) 1.74(2) 2.608(5) 173(5) 2_666 yes

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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. 
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data_mn7astr
_database_code_depnum_ccdc_archive 'CCDC 1963797'
loop_
_audit_author_name
_audit_author_address
'Dmytro Nesterov'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_mn7astr             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         28 Report
RESPONSE: Small, poorly diffracting crystals. Anisotropic refinement of these atoms was not possible due to their large thermail motion.
;
_vrf_RINTA01_mn7astr             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Small, poorly diffracting crystals.
;
_vrf_PLAT020_mn7astr             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.207 Report
RESPONSE: Small, poorly diffracting crystals.
;
_vrf_PLAT026_mn7astr             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        30% Check
RESPONSE: Small, poorly diffracting crystals.
;
_vrf_PLAT084_mn7astr             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: Small, poorly diffracting crystals.
;
_vrf_PLAT220_mn7astr             
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        6.3 Ratio
RESPONSE: Large thermal motion of the terminal aliphatic groups.
;
_vrf_PLAT241_mn7astr             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C7 Check
RESPONSE: Thermal motion of the terminal butyl group. An attempt to model this atom as disordered was not successful.
;
_vrf_PLAT241_mn7astr_2           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C41 Check
RESPONSE: Thermal motion of the terminal dimethylbutyric group. An attempt to model this atom as disordered was not successful.
;
_vrf_PLAT242_mn7astr             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C23 Check
RESPONSE: Thermal motion of the terminal butyl group. An attempt to model this group as disordered was not successful.
;
_vrf_PLAT242_mn7astr_2           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C26 Check
RESPONSE: Thermal motion of the terminal dimethylbutyric group. An attempt to model this group as disordered was not successful.
;
_vrf_PLAT242_mn7astr_3           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C38 Check
RESPONSE: Thermal motion of the terminal dimethylbutyric group, where C38 atom is a tertiary one.
;
_vrf_PLAT341_mn7astr             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03771 Ang.
RESPONSE: Small, poorly diffracting crystals.
;
# Added during the CSD deposition process: Wednesday 27 May 2020 01:33 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H192 Mn11 N6 O34'
_chemical_formula_weight         2578.88

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.906(3)
_cell_length_b                   20.793(2)
_cell_length_c                   24.835(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.407(5)
_cell_angle_gamma                90
_cell_volume                     11982(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1959
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      15.25

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             5428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.191
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5855
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71082   25.953   20.820   26.784   90.089  123.766   89.989
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42155
_diffrn_reflns_av_unetI/netI     0.2852
_diffrn_reflns_av_R_equivalents  0.2067
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.516
_diffrn_reflns_theta_max         26.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12231
_reflns_number_gt                3709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12231
_refine_ls_number_parameters     528
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.3273
_refine_ls_R_factor_gt           0.1289
_refine_ls_wR_factor_ref         0.4380
_refine_ls_wR_factor_gt          0.3278
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.000000 0.48391(13) 0.250000 0.0539(9) Uani 1 2 d S T P . .
O1 O 0.0445(4) 0.4759(4) 0.3335(4) 0.062(3) Uani 1 1 d . . . . .
H1 H 0.055200 0.508700 0.357600 0.050 Uiso 1 1 d . . . . .
N1 N 0.1079(7) 0.6739(7) 0.4052(9) 0.120(6) Uani 1 1 d . . . . .
C1 C 0.1054(6) 0.5174(8) 0.2117(8) 0.084(5) Uani 1 1 d . . . . .
H1A H 0.126149 0.555236 0.235765 0.100 Uiso 1 1 calc R U . . .
H1B H 0.069613 0.532906 0.177661 0.100 Uiso 1 1 calc R U . . .
Mn2 Mn 0.12450(9) 0.47391(10) 0.35165(11) 0.0634(7) Uani 1 1 d . . . . .
O2 O 0.0907(4) 0.4751(4) 0.2484(4) 0.064(3) Uani 1 1 d . . . . .
N2 N 0.1159(7) 0.1737(7) 0.2867(8) 0.106(5) Uani 1 1 d D U . . .
C2 C 0.1421(9) 0.4850(11) 0.1878(10) 0.113(7) Uani 1 1 d . . . . .
H2A H 0.137225 0.506256 0.150139 0.135 Uiso 1 1 calc R U . . .
H2B H 0.183148 0.488351 0.217344 0.135 Uiso 1 1 calc R U . . .
Mn3 Mn 0.04305(9) 0.36556(11) 0.33036(10) 0.0687(8) Uani 1 1 d . . . . .
O3 O 0.1127(3) 0.3858(4) 0.3281(4) 0.059(2) Uani 1 1 d . . . . .
N3 N 0.1262(5) 0.4197(10) 0.1764(6) 0.102(5) Uani 1 1 d . . . . .
C3 C 0.0400(8) 0.3479(9) 0.1208(9) 0.094(5) Uani 1 1 d . U . . .
H3A H 0.065061 0.311208 0.122774 0.113 Uiso 1 1 calc R U . . .
H3B H 0.003118 0.343472 0.083999 0.113 Uiso 1 1 calc R U . . .
Mn4 Mn 0.11275(9) 0.38691(10) 0.25137(10) 0.0636(8) Uani 1 1 d . . . . .
O4 O 0.000000 0.3920(5) 0.250000 0.055(3) Uani 1 2 d S T P . .
C4 C 0.0663(7) 0.4047(9) 0.1194(8) 0.095(5) Uani 1 1 d . U . . .
H4A H 0.039279 0.440331 0.114898 0.114 Uiso 1 1 calc R U . . .
H4B H 0.072920 0.404672 0.083096 0.114 Uiso 1 1 calc R U . . .
Mn5 Mn 0.04745(10) 0.24673(12) 0.22100(13) 0.0949(11) Uani 1 1 d . . . . .
O5 O 0.1272(4) 0.2984(5) 0.2500(4) 0.084(3) Uani 1 1 d . . . . .
Mn6 Mn 0.05019(10) 0.62421(11) 0.31979(14) 0.0855(10) Uani 1 1 d . . . . .
O6 O 0.000000 0.5724(7) 0.250000 0.082(5) Uani 1 2 d S T P . .
O7 O 0.1280(4) 0.5648(4) 0.3588(5) 0.086(4) Uani 1 1 d . . . . .
O8 O 0.0238(4) 0.5784(5) 0.3775(5) 0.093(4) Uani 1 1 d . . . . .
O9 O 0.2055(4) 0.4707(5) 0.3739(5) 0.074(3) Uani 1 1 d . . . . .
C9 C 0.1787(7) 0.2694(7) 0.2972(9) 0.108(7) Uani 1 1 d . . . . .
H9A H 0.182835 0.281941 0.337375 0.129 Uiso 1 1 calc R U . . .
H9B H 0.213571 0.283111 0.293544 0.129 Uiso 1 1 calc R U . . .
O10 O 0.2077(4) 0.4068(5) 0.3025(5) 0.070(3) Uani 1 1 d . . . . .
C10 C 0.1701(7) 0.1975(8) 0.2882(10) 0.109(7) Uani 1 1 d . . . . .
H10A H 0.171017 0.185785 0.250044 0.131 Uiso 1 1 calc R U . . .
H10B H 0.202759 0.175487 0.321208 0.131 Uiso 1 1 calc R U . . .
O11 O 0.1446(4) 0.4442(6) 0.4427(5) 0.091(4) Uani 1 1 d D . . . .
C11 C 0.0904(7) 0.2352(8) 0.3560(8) 0.089(5) Uani 1 1 d . U . . .
H11A H 0.124767 0.263476 0.371769 0.106 Uiso 1 1 calc R U . . .
H11B H 0.079009 0.227924 0.388658 0.106 Uiso 1 1 calc R U . . .
O12 O 0.0840(5) 0.3608(6) 0.4189(5) 0.097(4) Uani 1 1 d D . . . .
C12 C 0.1043(8) 0.1753(9) 0.3379(9) 0.102(6) Uani 1 1 d . U . . .
H12A H 0.071988 0.145426 0.329944 0.122 Uiso 1 1 calc R U . . .
H12B H 0.138530 0.157782 0.372496 0.122 Uiso 1 1 calc R U . . .
O13 O 0.0438(4) 0.2662(5) 0.3057(5) 0.099(4) Uani 1 1 d . . . . .
C13 C 0.1032(10) 0.0994(11) 0.2571(10) 0.134(8) Uiso 1 1 d . . . . .
H13A H 0.061940 0.088040 0.241728 0.161 Uiso 1 1 calc R U . . .
H13B H 0.114208 0.096029 0.223776 0.161 Uiso 1 1 calc R U . . .
O14 O 0.0298(4) 0.3481(5) 0.1714(5) 0.083(3) Uani 1 1 d . . . . .
O15 O -0.0867(6) 0.6790(6) 0.2229(9) 0.118(5) Uani 1 1 d . . . . .
O16 O -0.0110(6) 0.6960(5) 0.3111(7) 0.109(5) Uani 1 1 d . . . . .
C17 C 0.1759(6) 0.6033(8) 0.3910(10) 0.116(8) Uani 1 1 d . . . . .
H17A H 0.182758 0.631992 0.363012 0.139 Uiso 1 1 calc R U . . .
H17B H 0.210382 0.575924 0.411884 0.139 Uiso 1 1 calc R U . . .
O17 O 0.0231(6) 0.1890(7) 0.1472(7) 0.152(6) Uani 1 1 d D . . . .
C18 C 0.1663(8) 0.6417(11) 0.4348(12) 0.158(11) Uani 1 1 d . . . . .
H18A H 0.196746 0.674805 0.452081 0.189 Uiso 1 1 calc R U . . .
H18B H 0.168247 0.613755 0.467952 0.189 Uiso 1 1 calc R U . . .
C19 C 0.0570(8) 0.5919(10) 0.4429(9) 0.107(6) Uani 1 1 d . U . . .
H19A H 0.087817 0.559588 0.462348 0.128 Uiso 1 1 calc R U . . .
H19B H 0.031305 0.591179 0.462854 0.128 Uiso 1 1 calc R U . . .
C20 C 0.0843(10) 0.6632(10) 0.4471(10) 0.126(8) Uani 1 1 d . . . . .
H20A H 0.053991 0.695633 0.439836 0.151 Uiso 1 1 calc R U . . .
H20B H 0.115173 0.669815 0.488377 0.151 Uiso 1 1 calc R U . . .
C21 C 0.1105(11) 0.7462(12) 0.3923(11) 0.155(9) Uiso 1 1 d D . . . .
H21A H 0.128651 0.750478 0.364820 0.186 Uiso 1 1 calc R U . . .
H21B H 0.070483 0.762183 0.370546 0.186 Uiso 1 1 calc R U . . .
C22 C 0.1424(11) 0.7897(11) 0.4456(11) 0.170(10) Uiso 1 1 d D . . . .
H22A H 0.184373 0.781378 0.464208 0.204 Uiso 1 1 calc R U . . .
H22B H 0.128196 0.784312 0.476367 0.204 Uiso 1 1 calc R U . . .
C23 C 0.1279(13) 0.8582(12) 0.4166(13) 0.193(12) Uiso 1 1 d D . . . .
H23A H 0.141880 0.862033 0.385609 0.232 Uiso 1 1 calc R U . . .
H23B H 0.085621 0.864580 0.396942 0.232 Uiso 1 1 calc R U . . .
C24 C 0.1560(19) 0.9088(18) 0.4641(16) 0.32(2) Uiso 1 1 d D . . . .
H24A H 0.146684 0.951499 0.445551 0.482 Uiso 1 1 calc R U . . .
H24B H 0.141713 0.905192 0.494505 0.482 Uiso 1 1 calc R U . . .
H24C H 0.197862 0.902649 0.483194 0.482 Uiso 1 1 calc R U . . .
C25 C 0.2320(6) 0.4365(8) 0.3493(9) 0.073(5) Uani 1 1 d . . . . .
C26 C 0.2972(7) 0.4364(8) 0.3847(8) 0.098(6) Uani 1 1 d D U . . .
C27 C 0.3075(17) 0.4011(16) 0.4441(13) 0.31(2) Uani 1 1 d D U . . .
H27A H 0.296356 0.355859 0.435442 0.466 Uiso 1 1 calc R U . . .
H27B H 0.348375 0.403871 0.472780 0.466 Uiso 1 1 calc R U . . .
H27C H 0.284221 0.421480 0.461518 0.466 Uiso 1 1 calc R U . . .
C28 C 0.3248(8) 0.4018(12) 0.3515(10) 0.177(11) Uani 1 1 d D U . . .
H28A H 0.309844 0.357753 0.342811 0.265 Uiso 1 1 calc R U . . .
H28B H 0.315871 0.424264 0.313675 0.265 Uiso 1 1 calc R U . . .
H28C H 0.366602 0.400673 0.376142 0.265 Uiso 1 1 calc R U . . .
C29 C 0.3150(13) 0.5041(10) 0.4015(12) 0.192(12) Uani 1 1 d D U . . .
H29A H 0.357031 0.507442 0.427177 0.230 Uiso 1 1 calc R U . . .
H29B H 0.294380 0.523422 0.422919 0.230 Uiso 1 1 calc R U . . .
C30 C 0.2968(11) 0.5378(14) 0.3378(12) 0.201(13) Uani 1 1 d D U . . .
H30A H 0.306761 0.583527 0.343749 0.301 Uiso 1 1 calc R U . . .
H30B H 0.317278 0.517264 0.317358 0.301 Uiso 1 1 calc R U . . .
H30C H 0.255137 0.533113 0.313135 0.301 Uiso 1 1 calc R U . . .
C31 C 0.1245(8) 0.4006(10) 0.4566(7) 0.094(6) Uani 1 1 d D . . . .
C32 C 0.1421(8) 0.3855(9) 0.5226(7) 0.128(7) Uiso 1 1 d D . . . .
C33 C 0.1915(9) 0.4314(9) 0.5583(10) 0.160(10) Uiso 1 1 d D . . . .
H33A H 0.177961 0.475879 0.548945 0.240 Uiso 1 1 calc R U . . .
H33B H 0.205253 0.423545 0.601384 0.240 Uiso 1 1 calc R U . . .
H33C H 0.223064 0.424208 0.547397 0.240 Uiso 1 1 calc R U . . .
C34 C 0.0926(8) 0.4011(9) 0.5405(9) 0.123(7) Uiso 1 1 d D . . . .
H34A H 0.083267 0.447029 0.534275 0.185 Uiso 1 1 calc R U . . .
H34B H 0.058406 0.375748 0.515591 0.185 Uiso 1 1 calc R U . . .
H34C H 0.105307 0.390400 0.582976 0.185 Uiso 1 1 calc R U . . .
C35 C 0.1561(10) 0.3161(9) 0.5322(11) 0.155(9) Uiso 1 1 d D . . . .
H35A H 0.122091 0.289422 0.507489 0.186 Uiso 1 1 calc R U . . .
H35B H 0.170068 0.304323 0.575003 0.186 Uiso 1 1 calc R U . . .
C36 C 0.2026(12) 0.3078(12) 0.5126(15) 0.243(16) Uiso 1 1 d D . . . .
H36A H 0.212462 0.262107 0.514179 0.364 Uiso 1 1 calc R U . . .
H36B H 0.236770 0.332143 0.539533 0.364 Uiso 1 1 calc R U . . .
H36C H 0.189015 0.323669 0.471429 0.364 Uiso 1 1 calc R U . . .
C39 C 0.0565(14) 0.1194(16) 0.0270(17) 0.30(2) Uiso 1 1 d D . . . .
H39A H 0.079358 0.084263 0.052870 0.448 Uiso 1 1 calc R U . . .
H39B H 0.032874 0.102967 -0.013650 0.448 Uiso 1 1 calc R U . . .
H39C H 0.082300 0.153048 0.025458 0.448 Uiso 1 1 calc R U . . .
C41 C -0.0253(15) 0.0965(17) 0.0564(18) 0.32(2) Uiso 1 1 d D . . . .
H41A H -0.052075 0.116677 0.069974 0.380 Uiso 1 1 calc R U . . .
H41B H -0.047943 0.075751 0.016931 0.380 Uiso 1 1 calc R U . . .
C40 C -0.0180(14) 0.2023(14) 0.0111(16) 0.268(18) Uiso 1 1 d D . . . .
H40A H -0.043386 0.220859 0.026847 0.402 Uiso 1 1 calc R U . . .
H40B H 0.008092 0.235655 0.009672 0.402 Uiso 1 1 calc R U . . .
H40C H -0.041333 0.185574 -0.029437 0.402 Uiso 1 1 calc R U . . .
C43 C -0.0610(11) 0.7043(9) 0.2779(15) 0.128(10) Uani 1 1 d D . . . .
C44 C -0.0930(10) 0.7596(10) 0.2943(11) 0.185(11) Uiso 1 1 d D . . . .
C45 C -0.0734(12) 0.7575(15) 0.3635(11) 0.236(15) Uiso 1 1 d D . . . .
H45A H -0.037779 0.782313 0.384267 0.354 Uiso 1 1 calc R U . . .
H45B H -0.066512 0.712770 0.377382 0.354 Uiso 1 1 calc R U . . .
H45C H -0.103572 0.776035 0.372346 0.354 Uiso 1 1 calc R U . . .
C46 C -0.0750(12) 0.8263(12) 0.2759(12) 0.205(13) Uiso 1 1 d D . . . .
H46A H -0.033604 0.833287 0.300109 0.307 Uiso 1 1 calc R U . . .
H46B H -0.083889 0.825218 0.233197 0.307 Uiso 1 1 calc R U . . .
H46C H -0.096508 0.861366 0.282997 0.307 Uiso 1 1 calc R U . . .
C47 C -0.1578(10) 0.7569(14) 0.2527(13) 0.199(12) Uiso 1 1 d D . . . .
H47A H -0.166002 0.754161 0.209831 0.239 Uiso 1 1 calc R U . . .
H47B H -0.178554 0.794064 0.258700 0.239 Uiso 1 1 calc R U . . .
C48 C -0.1739(12) 0.6877(15) 0.2773(14) 0.248(16) Uiso 1 1 d D . . . .
H48A H -0.141554 0.675172 0.315405 0.372 Uiso 1 1 calc R U . . .
H48B H -0.181229 0.653805 0.247418 0.372 Uiso 1 1 calc R U . . .
H48C H -0.208423 0.693999 0.283529 0.372 Uiso 1 1 calc R U . . .
C5 C 0.1712(10) 0.3786(10) 0.1701(10) 0.134(8) Uiso 1 1 d D . . . .
H5A H 0.160088 0.333236 0.170952 0.161 Uiso 1 1 calc R U . . .
H5B H 0.207812 0.385577 0.206676 0.161 Uiso 1 1 calc R U . . .
C6 C 0.1844(13) 0.3858(13) 0.1164(12) 0.223(15) Uiso 1 1 d D . . . .
H6A H 0.201947 0.428416 0.117827 0.268 Uiso 1 1 calc R U . . .
H6B H 0.148153 0.383106 0.078702 0.268 Uiso 1 1 calc R U . . .
O18 O 0.0995(12) 0.1890(10) 0.1348(10) 0.328(19) Uani 1 1 d D . . . .
C37 C 0.0478(11) 0.1781(10) 0.1154(11) 0.185(14) Uiso 1 1 d D . . . .
C38 C 0.0173(10) 0.1475(12) 0.0523(11) 0.161(10) Uiso 1 1 d D . . . .
C14 C 0.1415(17) 0.0553(8) 0.3104(18) 0.260(18) Uiso 1 1 d D . . . .
H14A H 0.125904 0.049441 0.339944 0.312 Uiso 1 1 calc R U . . .
H14B H 0.182079 0.069719 0.330836 0.312 Uiso 1 1 calc R U . . .
C8 C 0.2064(16) 0.2622(17) 0.1138(18) 0.30(2) Uiso 1 1 d D . . . .
H8A H 0.236771 0.233610 0.114617 0.445 Uiso 1 1 calc R U . . .
H8B H 0.198728 0.252805 0.148259 0.445 Uiso 1 1 calc R U . . .
H8C H 0.171151 0.255433 0.076443 0.445 Uiso 1 1 calc R U . . .
C7 C 0.2260(16) 0.3326(18) 0.117(2) 0.37(3) Uiso 1 1 d D . . . .
H7A H 0.262383 0.337702 0.154319 0.445 Uiso 1 1 calc R U . . .
H7B H 0.234930 0.340318 0.082828 0.445 Uiso 1 1 calc R U . . .
C42 C 0.0140(19) 0.048(2) 0.1027(19) 0.35(3) Uiso 1 1 d D . . . .
H42A H -0.009544 0.013652 0.107977 0.528 Uiso 1 1 calc R U . . .
H42B H 0.040406 0.028699 0.088540 0.528 Uiso 1 1 calc R U . . .
H42C H 0.036302 0.069345 0.141221 0.528 Uiso 1 1 calc R U . . .
C15 C 0.133(2) -0.006(2) 0.2696(19) 0.38(3) Uiso 1 1 d D . . . .
H15A H 0.093226 -0.023528 0.253360 0.450 Uiso 1 1 calc R U . . .
H15B H 0.143208 0.002121 0.236345 0.450 Uiso 1 1 calc R U . . .
C16 C 0.1776(16) -0.051(3) 0.319(2) 0.46(4) Uiso 1 1 d D . . . .
H16A H 0.178502 -0.092550 0.301640 0.690 Uiso 1 1 calc R U . . .
H16B H 0.215925 -0.030769 0.334947 0.690 Uiso 1 1 calc R U . . .
H16C H 0.166569 -0.056098 0.351750 0.690 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 O6 1.839(14) . ?
Mn1 O1 1.879(10) 2 ?
Mn1 O1 1.879(10) . ?
Mn1 O4 1.911(11) . ?
Mn1 O2 2.373(8) . ?
Mn1 O2 2.373(8) 2 ?
Mn1 Mn3 3.050(3) 2 ?
Mn1 Mn3 3.050(3) . ?
Mn1 Mn2 3.095(2) 2 ?
Mn1 Mn2 3.095(2) . ?
O1 Mn2 1.917(8) . ?
O1 Mn3 2.294(9) . ?
N1 C20 1.44(2) . ?
N1 C18 1.51(2) . ?
N1 C21 1.54(3) . ?
N1 Mn6 2.231(17) . ?
C1 O2 1.437(17) . ?
C1 C2 1.49(2) . ?
Mn2 O7 1.896(9) . ?
Mn2 O3 1.906(8) . ?
Mn2 O9 1.919(9) . ?
Mn2 O11 2.173(12) . ?
Mn2 O2 2.311(10) . ?
Mn2 Mn3 2.969(3) . ?
Mn2 Mn4 2.982(3) . ?
O2 Mn4 1.912(9) . ?
N2 C12 1.43(2) . ?
N2 C10 1.47(2) . ?
N2 C13 1.68(2) . ?
N2 Mn5 2.354(14) . ?
C2 N3 1.41(2) . ?
Mn3 O3 1.878(9) . ?
Mn3 O4 1.884(4) . ?
Mn3 O14 1.903(10) 2 ?
Mn3 O12 1.973(10) . ?
Mn3 O13 2.157(11) . ?
Mn3 Mn4 3.234(3) . ?
O3 Mn4 1.906(9) . ?
N3 C5 1.51(2) . ?
N3 C4 1.60(2) . ?
N3 Mn4 2.151(16) . ?
C3 C4 1.37(2) . ?
C3 O14 1.394(19) . ?
Mn4 O5 1.882(9) . ?
Mn4 O10 2.248(10) . ?
Mn4 O14 2.327(10) . ?
Mn5 O17 2.041(15) . ?
Mn5 O5 2.149(11) . ?
Mn5 O13 2.186(14) . ?
Mn5 O13 2.189(11) 2 ?
Mn5 O14 2.381(11) . ?
O5 C9 1.458(16) . ?
Mn6 O6 1.963(8) . ?
Mn6 O15 2.052(15) 2 ?
Mn6 O8 2.073(13) . ?
Mn6 O16 2.118(12) . ?
Mn6 O7 2.190(10) . ?
O7 C17 1.391(15) . ?
O8 C19 1.49(2) . ?
O9 C25 1.313(17) . ?
C9 C10 1.51(2) . ?
O10 C25 1.215(18) . ?
O11 C31 1.171(18) . ?
C11 C12 1.42(2) . ?
C11 O13 1.447(17) . ?
O12 C31 1.336(19) . ?
C13 C14 1.55(3) . ?
O15 C43 1.33(3) . ?
O16 C43 1.20(3) . ?
C17 C18 1.46(2) . ?
O17 C37 1.239(17) . ?
C19 C20 1.63(3) . ?
C21 C22 1.510(17) . ?
C22 C23 1.564(17) . ?
C23 C24 1.505(18) . ?
C25 C26 1.52(2) . ?
C26 C29 1.482(16) . ?
C26 C28 1.494(15) . ?
C26 C27 1.561(17) . ?
C29 C30 1.598(17) . ?
C31 C32 1.527(15) . ?
C32 C35 1.482(15) . ?
C32 C33 1.525(16) . ?
C32 C34 1.565(15) . ?
C35 C36 1.494(17) . ?
C39 C38 1.528(18) . ?
C41 C42 1.533(19) . ?
C41 C38 1.565(18) . ?
C40 C38 1.534(17) . ?
C43 C44 1.574(17) . ?
C44 C47 1.532(17) . ?
C44 C45 1.561(17) . ?
C44 C46 1.593(17) . ?
C47 C48 1.69(3) . ?
C5 C6 1.524(13) . ?
C6 C7 1.538(18) . ?
O18 C37 1.226(17) . ?
C37 C38 1.543(17) . ?
C14 C15 1.58(4) . ?
C8 C7 1.540(19) . ?
C15 C16 1.561(19) . ?

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
O6 Mn1 O1 95.1(3) . 2 ?
O6 Mn1 O1 95.1(3) . . ?
O1 Mn1 O1 169.8(5) 2 . ?
O6 Mn1 O4 180.0 . . ?
O1 Mn1 O4 84.9(3) 2 . ?
O1 Mn1 O4 84.9(3) . . ?
O6 Mn1 O2 94.4(2) . . ?
O1 Mn1 O2 95.8(3) 2 . ?
O1 Mn1 O2 83.4(3) . . ?
O4 Mn1 O2 85.6(2) . . ?
O6 Mn1 O2 94.4(2) . 2 ?
O1 Mn1 O2 83.4(3) 2 2 ?
O1 Mn1 O2 95.8(3) . 2 ?
O4 Mn1 O2 85.6(2) . 2 ?
O2 Mn1 O2 171.1(5) . 2 ?
O6 Mn1 Mn3 143.79(5) . 2 ?
O1 Mn1 Mn3 48.7(3) 2 2 ?
O1 Mn1 Mn3 121.1(3) . 2 ?
O4 Mn1 Mn3 36.21(5) . 2 ?
O2 Mn1 Mn3 90.2(2) . 2 ?
O2 Mn1 Mn3 82.6(2) 2 2 ?
O6 Mn1 Mn3 143.79(5) . . ?
O1 Mn1 Mn3 121.1(3) 2 . ?
O1 Mn1 Mn3 48.7(3) . . ?
O4 Mn1 Mn3 36.21(5) . . ?
O2 Mn1 Mn3 82.6(2) . . ?
O2 Mn1 Mn3 90.2(2) 2 . ?
Mn3 Mn1 Mn3 72.42(10) 2 . ?
O6 Mn1 Mn2 93.85(6) . 2 ?
O1 Mn1 Mn2 35.8(3) 2 2 ?
O1 Mn1 Mn2 143.1(2) . 2 ?
O4 Mn1 Mn2 86.15(6) . 2 ?
O2 Mn1 Mn2 131.4(2) . 2 ?
O2 Mn1 Mn2 47.8(2) 2 2 ?
Mn3 Mn1 Mn2 57.78(6) 2 2 ?
Mn3 Mn1 Mn2 115.13(9) . 2 ?
O6 Mn1 Mn2 93.85(6) . . ?
O1 Mn1 Mn2 143.1(2) 2 . ?
O1 Mn1 Mn2 35.8(3) . . ?
O4 Mn1 Mn2 86.15(6) . . ?
O2 Mn1 Mn2 47.8(2) . . ?
O2 Mn1 Mn2 131.4(2) 2 . ?
Mn3 Mn1 Mn2 115.13(9) 2 . ?
Mn3 Mn1 Mn2 57.78(6) . . ?
Mn2 Mn1 Mn2 172.29(13) 2 . ?
Mn1 O1 Mn2 109.2(4) . . ?
Mn1 O1 Mn3 93.4(4) . . ?
Mn2 O1 Mn3 89.2(4) . . ?
C20 N1 C18 104(2) . . ?
C20 N1 C21 111.8(16) . . ?
C18 N1 C21 113.9(17) . . ?
C20 N1 Mn6 107.2(11) . . ?
C18 N1 Mn6 111.1(10) . . ?
C21 N1 Mn6 109.0(15) . . ?
O2 C1 C2 111.9(13) . . ?
O7 Mn2 O3 168.8(5) . . ?
O7 Mn2 O1 90.2(4) . . ?
O3 Mn2 O1 86.5(4) . . ?
O7 Mn2 O9 90.4(4) . . ?
O3 Mn2 O9 93.5(4) . . ?
O1 Mn2 O9 177.1(5) . . ?
O7 Mn2 O11 101.9(5) . . ?
O3 Mn2 O11 88.7(4) . . ?
O1 Mn2 O11 89.1(4) . . ?
O9 Mn2 O11 88.0(4) . . ?
O7 Mn2 O2 94.1(4) . . ?
O3 Mn2 O2 74.9(3) . . ?
O1 Mn2 O2 84.4(4) . . ?
O9 Mn2 O2 98.4(4) . . ?
O11 Mn2 O2 162.7(4) . . ?
O7 Mn2 Mn3 140.7(3) . . ?
O3 Mn2 Mn3 38.0(3) . . ?
O1 Mn2 Mn3 50.6(3) . . ?
O9 Mn2 Mn3 128.7(3) . . ?
O11 Mn2 Mn3 78.0(3) . . ?
O2 Mn2 Mn3 85.5(2) . . ?
O7 Mn2 Mn4 131.7(4) . . ?
O3 Mn2 Mn4 38.5(3) . . ?
O1 Mn2 Mn4 96.8(3) . . ?
O9 Mn2 Mn4 84.9(3) . . ?
O11 Mn2 Mn4 125.8(3) . . ?
O2 Mn2 Mn4 39.9(2) . . ?
Mn3 Mn2 Mn4 65.82(8) . . ?
O7 Mn2 Mn1 89.9(3) . . ?
O3 Mn2 Mn1 81.2(3) . . ?
O1 Mn2 Mn1 35.0(3) . . ?
O9 Mn2 Mn1 147.9(4) . . ?
O11 Mn2 Mn1 123.3(3) . . ?
O2 Mn2 Mn1 49.5(2) . . ?
Mn3 Mn2 Mn1 60.36(7) . . ?
Mn4 Mn2 Mn1 71.17(7) . . ?
C1 O2 Mn4 116.9(9) . . ?
C1 O2 Mn2 129.4(10) . . ?
Mn4 O2 Mn2 89.3(4) . . ?
C1 O2 Mn1 120.5(7) . . ?
Mn4 O2 Mn1 110.8(4) . . ?
Mn2 O2 Mn1 82.7(3) . . ?
C12 N2 C10 122.9(17) . . ?
C12 N2 C13 109.4(15) . . ?
C10 N2 C13 108.8(14) . . ?
C12 N2 Mn5 102.0(11) . . ?
C10 N2 Mn5 102.5(11) . . ?
C13 N2 Mn5 110.4(11) . . ?
N3 C2 C1 109.5(16) . . ?
O3 Mn3 O4 91.5(3) . . ?
O3 Mn3 O14 176.6(4) . 2 ?
O4 Mn3 O14 85.3(3) . 2 ?
O3 Mn3 O12 89.8(4) . . ?
O4 Mn3 O12 165.1(5) . . ?
O14 Mn3 O12 93.0(4) 2 . ?
O3 Mn3 O13 94.4(4) . . ?
O4 Mn3 O13 93.2(4) . . ?
O14 Mn3 O13 86.8(5) 2 . ?
O12 Mn3 O13 101.5(5) . . ?
O3 Mn3 O1 77.0(3) . . ?
O4 Mn3 O1 74.7(4) . . ?
O14 Mn3 O1 101.1(4) 2 . ?
O12 Mn3 O1 91.1(4) . . ?
O13 Mn3 O1 164.8(4) . . ?
O3 Mn3 Mn2 38.6(3) . . ?
O4 Mn3 Mn2 90.3(3) . . ?
O14 Mn3 Mn2 140.1(4) 2 . ?
O12 Mn3 Mn2 81.5(3) . . ?
O13 Mn3 Mn2 133.0(3) . . ?
O1 Mn3 Mn2 40.2(2) . . ?
O3 Mn3 Mn1 82.9(3) . . ?
O4 Mn3 Mn1 36.8(3) . . ?
O14 Mn3 Mn1 93.9(3) 2 . ?
O12 Mn3 Mn1 128.9(4) . . ?
O13 Mn3 Mn1 129.4(3) . . ?
O1 Mn3 Mn1 37.9(2) . . ?
Mn2 Mn3 Mn1 61.86(7) . . ?
O3 Mn3 Mn4 31.5(3) . . ?
O4 Mn3 Mn4 62.90(8) . . ?
O14 Mn3 Mn4 145.9(3) 2 . ?
O12 Mn3 Mn4 120.9(3) . . ?
O13 Mn3 Mn4 83.2(4) . . ?
O1 Mn3 Mn4 83.0(2) . . ?
Mn2 Mn3 Mn4 57.29(7) . . ?
Mn1 Mn3 Mn4 68.45(6) . . ?
Mn3 O3 Mn2 103.4(4) . . ?
Mn3 O3 Mn4 117.4(4) . . ?
Mn2 O3 Mn4 103.0(4) . . ?
C2 N3 C5 113.2(16) . . ?
C2 N3 C4 116.5(16) . . ?
C5 N3 C4 106.8(15) . . ?
C2 N3 Mn4 106.1(12) . . ?
C5 N3 Mn4 110.0(13) . . ?
C4 N3 Mn4 103.8(11) . . ?
C4 C3 O14 108.4(16) . . ?
O5 Mn4 O3 95.5(4) . . ?
O5 Mn4 O2 174.7(4) . . ?
O3 Mn4 O2 85.2(4) . . ?
O5 Mn4 N3 100.6(6) . . ?
O3 Mn4 N3 160.2(6) . . ?
O2 Mn4 N3 79.9(5) . . ?
O5 Mn4 O10 90.8(4) . . ?
O3 Mn4 O10 85.7(4) . . ?
O2 Mn4 O10 94.5(4) . . ?
N3 Mn4 O10 82.7(5) . . ?
O5 Mn4 O14 76.2(4) . . ?
O3 Mn4 O14 116.0(4) . . ?
O2 Mn4 O14 98.8(4) . . ?
N3 Mn4 O14 79.3(5) . . ?
O10 Mn4 O14 155.4(4) . . ?
O5 Mn4 Mn2 131.4(3) . . ?
O3 Mn4 Mn2 38.5(3) . . ?
O2 Mn4 Mn2 50.8(3) . . ?
N3 Mn4 Mn2 122.3(5) . . ?
O10 Mn4 Mn2 74.7(3) . . ?
O14 Mn4 Mn2 129.4(3) . . ?
O5 Mn4 Mn3 92.7(4) . . ?
O3 Mn4 Mn3 31.0(3) . . ?
O2 Mn4 Mn3 85.2(3) . . ?
N3 Mn4 Mn3 156.6(3) . . ?
O10 Mn4 Mn3 116.6(3) . . ?
O14 Mn4 Mn3 85.2(3) . . ?
Mn2 Mn4 Mn3 56.89(7) . . ?
Mn3 O4 Mn3 146.0(6) . 2 ?
Mn3 O4 Mn1 107.0(3) . . ?
Mn3 O4 Mn1 107.0(3) 2 . ?
C3 C4 N3 116.2(16) . . ?
O17 Mn5 O5 117.5(6) . . ?
O17 Mn5 O13 147.6(6) . . ?
O5 Mn5 O13 91.9(4) . . ?
O17 Mn5 O13 88.6(5) . 2 ?
O5 Mn5 O13 139.2(4) . 2 ?
O13 Mn5 O13 75.8(4) . 2 ?
O17 Mn5 N2 94.5(6) . . ?
O5 Mn5 N2 76.9(5) . . ?
O13 Mn5 N2 78.2(5) . . ?
O13 Mn5 N2 135.1(6) 2 . ?
O17 Mn5 O14 98.3(6) . . ?
O5 Mn5 O14 70.5(4) . . ?
O13 Mn5 O14 104.7(4) . . ?
O13 Mn5 O14 75.3(4) 2 . ?
N2 Mn5 O14 147.3(5) . . ?
C9 O5 Mn4 120.5(8) . . ?
C9 O5 Mn5 117.5(10) . . ?
Mn4 O5 Mn5 109.0(4) . . ?
O6 Mn6 O15 97.2(5) . 2 ?
O6 Mn6 O8 93.7(4) . . ?
O15 Mn6 O8 169.1(6) 2 . ?
O6 Mn6 O16 97.2(5) . . ?
O15 Mn6 O16 93.1(5) 2 . ?
O8 Mn6 O16 86.1(5) . . ?
O6 Mn6 O7 101.4(4) . . ?
O15 Mn6 O7 89.8(5) 2 . ?
O8 Mn6 O7 87.5(4) . . ?
O16 Mn6 O7 160.6(5) . . ?
O6 Mn6 N1 173.8(6) . . ?
O15 Mn6 N1 88.1(7) 2 . ?
O8 Mn6 N1 81.0(6) . . ?
O16 Mn6 N1 85.7(5) . . ?
O7 Mn6 N1 75.2(5) . . ?
Mn1 O6 Mn6 123.3(3) . 2 ?
Mn1 O6 Mn6 123.3(3) . . ?
Mn6 O6 Mn6 113.4(7) 2 . ?
C17 O7 Mn2 128.4(10) . . ?
C17 O7 Mn6 109.8(9) . . ?
Mn2 O7 Mn6 121.6(4) . . ?
C19 O8 Mn6 117.4(10) . . ?
C25 O9 Mn2 128.0(10) . . ?
O5 C9 C10 105.6(13) . . ?
C25 O10 Mn4 127.2(9) . . ?
N2 C10 C9 114.4(14) . . ?
C31 O11 Mn2 126.4(10) . . ?
C12 C11 O13 110.3(15) . . ?
C31 O12 Mn3 128.0(10) . . ?
C11 C12 N2 119.0(16) . . ?
C11 O13 Mn3 106.9(9) . . ?
C11 O13 Mn5 111.8(10) . . ?
Mn3 O13 Mn5 117.4(5) . . ?
C11 O13 Mn5 123.7(10) . 2 ?
Mn3 O13 Mn5 96.8(5) . 2 ?
Mn5 O13 Mn5 100.2(4) . 2 ?
C14 C13 N2 104.1(16) . . ?
C3 O14 Mn3 124.3(10) . 2 ?
C3 O14 Mn4 107.3(10) . . ?
Mn3 O14 Mn4 118.9(5) 2 . ?
C3 O14 Mn5 113.2(9) . . ?
Mn3 O14 Mn5 98.1(5) 2 . ?
Mn4 O14 Mn5 88.5(3) . . ?
C43 O15 Mn6 127.8(12) . 2 ?
C43 O16 Mn6 134.6(14) . . ?
O7 C17 C18 109.9(15) . . ?
C37 O17 Mn5 129.7(16) . . ?
C17 C18 N1 110.2(18) . . ?
O8 C19 C20 105.4(15) . . ?
N1 C20 C19 114.1(15) . . ?
C22 C21 N1 117(2) . . ?
C21 C22 C23 103(2) . . ?
C24 C23 C22 110(3) . . ?
O10 C25 O9 124.4(14) . . ?
O10 C25 C26 121.5(14) . . ?
O9 C25 C26 114.0(15) . . ?
C29 C26 C28 116.7(17) . . ?
C29 C26 C25 106.8(17) . . ?
C28 C26 C25 111.2(15) . . ?
C29 C26 C27 106.2(17) . . ?
C28 C26 C27 111.9(17) . . ?
C25 C26 C27 103(2) . . ?
C26 C29 C30 102.6(19) . . ?
O11 C31 O12 125.9(15) . . ?
O11 C31 C32 121.0(15) . . ?
O12 C31 C32 113.1(15) . . ?
C35 C32 C33 115.7(16) . . ?
C35 C32 C31 107.8(16) . . ?
C33 C32 C31 105.5(15) . . ?
C35 C32 C34 109.3(14) . . ?
C33 C32 C34 106.7(14) . . ?
C31 C32 C34 111.9(15) . . ?
C32 C35 C36 103.7(15) . . ?
C42 C41 C38 104(3) . . ?
O16 C43 O15 122.9(18) . . ?
O16 C43 C44 117(2) . . ?
O15 C43 C44 118(2) . . ?
C47 C44 C45 118(2) . . ?
C47 C44 C43 110(2) . . ?
C45 C44 C43 108(2) . . ?
C47 C44 C46 102.2(17) . . ?
C45 C44 C46 110.3(17) . . ?
C43 C44 C46 107.8(19) . . ?
C44 C47 C48 99.3(19) . . ?
N3 C5 C6 121(2) . . ?
C5 C6 C7 110(2) . . ?
O18 C37 O17 120(2) . . ?
O18 C37 C38 117(2) . . ?
O17 C37 C38 123(2) . . ?
C39 C38 C40 109(2) . . ?
C39 C38 C37 116(2) . . ?
C40 C38 C37 105(2) . . ?
C39 C38 C41 113(2) . . ?
C40 C38 C41 109(2) . . ?
C37 C38 C41 106(2) . . ?
C13 C14 C15 94(3) . . ?
C6 C7 C8 118(3) . . ?
C16 C15 C14 97(3) . . ?

_refine_diff_density_max         1.126
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.138

