# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1851699'
_audit_update_record             
;
2018-06-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 Mn N4 O5'
_chemical_formula_weight         733.70

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                   9.539(12)
_cell_length_b                   12.232(17)
_cell_length_c                   15.85(2)
_cell_angle_alpha                96.85(5)
_cell_angle_beta                 96.37(5)
_cell_angle_gamma                98.01(6)
_cell_volume                     1803(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      5.53
_cell_measurement_theta_max      10.53

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             766
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.418
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'PSI-SCAN, CrystalLogic'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CrystalLogic dual goniometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4740
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         22.011
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.677
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.677
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.677
_reflns_number_total             4411
_reflns_number_gt                2997
_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       'COLLECT, CrystalLogic'
_computing_cell_refinement       'LEAST, CrystalLogic'
_computing_data_reduction        'REDUCE, CrystalLogic'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond, ver.3.1'
_computing_publication_material  'publCIF, J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0791P)²+1.3176P] 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         4411
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Mn Mn 0.43648(9) 0.16681(6) 0.90888(5) 0.0487(3) Uani 1 1 d . . . . .
O1 O 0.3891(4) -0.0160(3) 0.8680(2) 0.0507(9) Uani 1 1 d . . . . .
O2 O 0.2720(4) 0.0922(3) 0.7953(2) 0.0546(10) Uani 1 1 d . . . . .
O3 O 0.6027(4) 0.2168(3) 0.8383(2) 0.0554(10) Uani 1 1 d . . . . .
O1W O 0.5921(5) 0.1669(3) 1.0179(3) 0.0580(11) Uani 1 1 d . . . . .
N3 N 0.3779(5) 0.3408(3) 0.9230(3) 0.0498(11) Uani 1 1 d . . . . .
N4 N 0.2664(5) 0.1672(4) 0.9976(3) 0.0544(12) Uani 1 1 d . . . . .
N1 N 0.0248(6) -0.0009(4) 0.7010(3) 0.0720(15) Uani 1 1 d . . . . .
H1 H 0.0831 0.0590 0.7210 0.086 Uiso 1 1 calc R U . . .
N2 N 0.6429(5) 0.3430(4) 0.7142(3) 0.0643(14) Uani 1 1 d . . . . .
H2 H 0.5830 0.2864 0.7211 0.077 Uiso 1 1 calc R U . . .
O4 O 0.7932(5) 0.1830(4) 0.9191(3) 0.0779(13) Uani 1 1 d . . . . .
C1 C 0.2929(6) -0.0053(4) 0.8086(3) 0.0438(13) Uani 1 1 d . . . . .
C2 C 0.2037(6) -0.1051(4) 0.7570(3) 0.0464(13) Uani 1 1 d . . . . .
C3 C 0.2513(6) -0.2081(4) 0.7610(4) 0.0553(15) Uani 1 1 d . . . . .
H3 H 0.3388 -0.2105 0.7925 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1709(8) -0.3057(5) 0.7191(4) 0.0710(18) Uani 1 1 d . . . . .
H4 H 0.2027 -0.3737 0.7228 0.092 Uiso 1 1 calc R U . . .
C5 C 0.0428(7) -0.3008(5) 0.6718(4) 0.0658(17) Uani 1 1 d . . . . .
H5 H -0.0121 -0.3663 0.6433 0.086 Uiso 1 1 calc R U . . .
C6 C -0.0058(6) -0.2016(5) 0.6657(4) 0.0589(15) Uani 1 1 d . . . . .
H6 H -0.0933 -0.2008 0.6336 0.077 Uiso 1 1 calc R U . . .
C7 C 0.0747(6) -0.1011(4) 0.7073(3) 0.0543(15) Uani 1 1 d . . . . .
C8 C -0.1129(7) 0.0119(4) 0.6649(4) 0.0568(15) Uani 1 1 d . . . . .
C9 C -0.2319(8) -0.0340(5) 0.6978(4) 0.0729(19) Uani 1 1 d . . . . .
H9 H -0.2210 -0.0765 0.7423 0.095 Uiso 1 1 calc R U . . .
C10 C -0.3653(8) -0.0181(6) 0.6662(4) 0.0787(19) Uani 1 1 d . . . . .
H10 H -0.4449 -0.0504 0.6884 0.102 Uiso 1 1 calc R U . . .
C11 C -0.3810(7) 0.0458(5) 0.6017(4) 0.0717(18) Uani 1 1 d . . . . .
H11 H -0.4721 0.0566 0.5803 0.093 Uiso 1 1 calc R U . . .
C12 C -0.2643(7) 0.0947(5) 0.5677(3) 0.0608(16) Uani 1 1 d . . . . .
C13 C -0.1284(7) 0.0782(4) 0.5991(3) 0.0533(15) Uani 1 1 d . . . . .
C14 C -0.2886(8) 0.1657(6) 0.4969(4) 0.094(2) Uani 1 1 d . . . . .
H14A H -0.1986 0.1939 0.4798 0.132 Uiso 1 1 calc R U . . .
H14B H -0.3483 0.1213 0.4487 0.132 Uiso 1 1 calc R U . . .
H14C H -0.3344 0.2269 0.5174 0.132 Uiso 1 1 calc R U . . .
C15 C 0.0000(7) 0.1290(5) 0.5628(4) 0.0676(17) Uani 1 1 d . . . . .
H15A H 0.0845 0.1090 0.5920 0.095 Uiso 1 1 calc R U . . .
H15B H -0.0082 0.1018 0.5028 0.095 Uiso 1 1 calc R U . . .
H15C H 0.0060 0.2086 0.5704 0.095 Uiso 1 1 calc R U . . .
C21 C 0.7360(6) 0.2195(4) 0.8559(3) 0.0486(13) Uani 1 1 d . . . . .
C22 C 0.8317(6) 0.2722(4) 0.7980(3) 0.0454(13) Uani 1 1 d . . . . .
C23 C 0.9755(6) 0.2640(4) 0.8115(3) 0.0529(14) Uani 1 1 d . . . . .
H23 H 1.0060 0.2209 0.8524 0.069 Uiso 1 1 calc R U . . .
C24 C 1.0752(6) 0.3163(5) 0.7675(4) 0.0596(15) Uani 1 1 d . . . . .
H24 H 1.1707 0.3077 0.7770 0.078 Uiso 1 1 calc R U . . .
C25 C 1.0281(7) 0.3825(5) 0.7084(4) 0.0612(16) Uani 1 1 d . . . . .
H25 H 1.0942 0.4224 0.6801 0.080 Uiso 1 1 calc R U . . .
C26 C 0.8890(7) 0.3903(4) 0.6912(4) 0.0585(15) Uani 1 1 d . . . . .
H26 H 0.8610 0.4323 0.6489 0.076 Uiso 1 1 calc R U . . .
C27 C 0.7838(6) 0.3370(4) 0.7349(3) 0.0483(13) Uani 1 1 d . . . . .
C28 C 0.5843(6) 0.4332(5) 0.6823(3) 0.0552(15) Uani 1 1 d . . . . .
C29 C 0.6533(7) 0.5429(5) 0.7111(4) 0.0701(18) Uani 1 1 d . . . . .
H29 H 0.7369 0.5566 0.7495 0.091 Uiso 1 1 calc R U . . .
C30 C 0.5939(9) 0.6295(6) 0.6809(5) 0.086(2) Uani 1 1 d . . . . .
H30 H 0.6378 0.7025 0.6996 0.112 Uiso 1 1 calc R U . . .
C31 C 0.4725(9) 0.6101(6) 0.6245(5) 0.086(2) Uani 1 1 d . . . . .
H31 H 0.4348 0.6701 0.6052 0.112 Uiso 1 1 calc R U . . .
C32 C 0.4040(7) 0.5037(6) 0.5954(4) 0.0687(18) Uani 1 1 d . . . . .
C33 C 0.4615(6) 0.4124(5) 0.6254(3) 0.0573(15) Uani 1 1 d . . . . .
C34 C 0.3893(7) 0.2952(5) 0.5963(5) 0.086(2) Uani 1 1 d . . . . .
H34A H 0.3055 0.2956 0.5568 0.120 Uiso 1 1 calc R U . . .
H34B H 0.4535 0.2537 0.5684 0.120 Uiso 1 1 calc R U . . .
H34C H 0.3627 0.2612 0.6449 0.120 Uiso 1 1 calc R U . . .
C35 C 0.2717(8) 0.4850(7) 0.5312(4) 0.097(3) Uani 1 1 d . . . . .
H35A H 0.1997 0.4331 0.5492 0.145 Uiso 1 1 calc R U . . .
H35B H 0.2938 0.4556 0.4762 0.145 Uiso 1 1 calc R U . . .
H35C H 0.2372 0.5545 0.5272 0.145 Uiso 1 1 calc R U . . .
C41 C 0.4306(6) 0.4258(4) 0.8847(4) 0.0610(16) Uani 1 1 d . . . . .
H41 H 0.4980 0.4144 0.8477 0.079 Uiso 1 1 calc R U . . .
C42 C 0.3900(8) 0.5307(5) 0.8972(5) 0.078(2) Uani 1 1 d . . . . .
H42 H 0.4273 0.5870 0.8678 0.101 Uiso 1 1 calc R U . . .
C43 C 0.2956(8) 0.5498(5) 0.9527(5) 0.076(2) Uani 1 1 d . . . . .
H43 H 0.2697 0.6203 0.9628 0.098 Uiso 1 1 calc R U . . .
C44 C 0.2359(7) 0.4630(5) 0.9956(4) 0.0622(17) Uani 1 1 d . . . . .
C45 C 0.1393(8) 0.4767(6) 1.0556(4) 0.0750(19) Uani 1 1 d . . . . .
H45 H 0.1154 0.5469 1.0705 0.097 Uiso 1 1 calc R U . . .
C46 C 0.0808(8) 0.3904(6) 1.0918(4) 0.078(2) Uani 1 1 d . . . . .
H46 H 0.0144 0.4012 1.1295 0.101 Uiso 1 1 calc R U . . .
C47 C 0.1199(7) 0.2814(5) 1.0729(4) 0.0639(16) Uani 1 1 d . . . . .
C48 C 0.0582(7) 0.1864(6) 1.1073(4) 0.0756(19) Uani 1 1 d . . . . .
H48 H -0.0128 0.1916 1.1427 0.098 Uiso 1 1 calc R U . . .
C49 C 0.1053(8) 0.0887(6) 1.0873(4) 0.079(2) Uani 1 1 d . . . . .
H49 H 0.0682 0.0260 1.1103 0.103 Uiso 1 1 calc R U . . .
C50 C 0.2083(7) 0.0811(5) 1.0329(4) 0.0681(18) Uani 1 1 d . . . . .
H50 H 0.2386 0.0127 1.0204 0.089 Uiso 1 1 calc R U . . .
C51 C 0.2192(6) 0.2657(4) 1.0173(3) 0.0485(13) Uani 1 1 d . . . . .
C52 C 0.2813(6) 0.3591(4) 0.9772(3) 0.0499(14) Uani 1 1 d . . . . .
H1W1 H 0.670(6) 0.169(4) 0.995(3) 0.045(18) Uiso 1 1 d . . . . .
H2W1 H 0.585(6) 0.124(5) 1.056(4) 0.068(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
Mn O3 2.104(4) . ?
Mn O1W 2.150(5) . ?
Mn O1 2.221(4) . ?
Mn N4 2.262(5) . ?
Mn O2 2.263(4) . ?
Mn N3 2.266(5) . ?
Mn C1 2.598(6) . ?
O1 C1 1.271(6) . ?
O2 C1 1.274(6) . ?
O3 C21 1.266(6) . ?
O1W H1W1 0.86(5) . ?
O1W H2W1 0.85(6) . ?
N3 C41 1.332(7) . ?
N3 C52 1.351(7) . ?
N4 C50 1.332(7) . ?
N4 C51 1.358(7) . ?
N1 C7 1.386(7) . ?
N1 C8 1.411(7) . ?
N1 H1 0.8600 . ?
N2 C27 1.362(7) . ?
N2 C28 1.423(7) . ?
N2 H2 0.8600 . ?
O4 C21 1.247(6) . ?
C1 C2 1.484(7) . ?
C2 C7 1.396(8) . ?
C2 C3 1.403(7) . ?
C3 C4 1.378(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(7) . ?
C6 H6 0.9300 . ?
C8 C9 1.379(9) . ?
C8 C13 1.401(7) . ?
C9 C10 1.363(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(8) . ?
C12 C14 1.516(8) . ?
C13 C15 1.500(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 C22 1.501(7) . ?
C22 C23 1.384(8) . ?
C22 C27 1.423(7) . ?
C23 C24 1.372(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.344(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.412(8) . ?
C26 H26 0.9300 . ?
C28 C33 1.370(8) . ?
C28 C29 1.409(8) . ?
C29 C30 1.378(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.419(8) . ?
C32 C35 1.503(9) . ?
C33 C34 1.496(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C41 C42 1.389(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.351(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.415(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.407(9) . ?
C44 C52 1.408(8) . ?
C45 C46 1.344(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.440(9) . ?
C46 H46 0.9300 . ?
C47 C51 1.382(8) . ?
C47 C48 1.423(9) . ?
C48 C49 1.350(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.383(9) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.458(8) . ?

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 Mn O1W 89.4(2) . . ?
O3 Mn O1 102.58(15) . . ?
O1W Mn O1 98.14(16) . . ?
O3 Mn N4 163.23(15) . . ?
O1W Mn N4 88.8(2) . . ?
O1 Mn N4 94.18(16) . . ?
O3 Mn O2 96.80(18) . . ?
O1W Mn O2 156.70(14) . . ?
O1 Mn O2 58.60(13) . . ?
N4 Mn O2 91.36(19) . . ?
O3 Mn N3 91.18(17) . . ?
O1W Mn N3 104.88(17) . . ?
O1 Mn N3 153.28(16) . . ?
N4 Mn N3 73.19(17) . . ?
O2 Mn N3 97.45(15) . . ?
O3 Mn C1 102.20(17) . . ?
O1W Mn C1 127.34(17) . . ?
O1 Mn C1 29.28(14) . . ?
N4 Mn C1 92.09(18) . . ?
O2 Mn C1 29.36(14) . . ?
N3 Mn C1 125.65(18) . . ?
C1 O1 Mn 92.0(3) . . ?
C1 O2 Mn 90.1(3) . . ?
C21 O3 Mn 129.7(3) . . ?
Mn O1W H1W1 102(3) . . ?
Mn O1W H2W1 126(4) . . ?
H1W1 O1W H2W1 115(5) . . ?
C41 N3 C52 117.6(5) . . ?
C41 N3 Mn 126.7(4) . . ?
C52 N3 Mn 115.7(3) . . ?
C50 N4 C51 116.7(5) . . ?
C50 N4 Mn 126.8(4) . . ?
C51 N4 Mn 116.5(4) . . ?
C7 N1 C8 126.1(5) . . ?
C7 N1 H1 117.0 . . ?
C8 N1 H1 117.0 . . ?
C27 N2 C28 126.8(5) . . ?
C27 N2 H2 116.6 . . ?
C28 N2 H2 116.6 . . ?
O1 C1 O2 119.2(5) . . ?
O1 C1 C2 120.3(4) . . ?
O2 C1 C2 120.5(5) . . ?
O1 C1 Mn 58.7(3) . . ?
O2 C1 Mn 60.6(3) . . ?
C2 C1 Mn 175.4(3) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 C1 123.1(5) . . ?
C3 C2 C1 117.5(5) . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 121.5(6) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
N1 C7 C2 121.1(5) . . ?
N1 C7 C6 120.5(5) . . ?
C2 C7 C6 118.4(5) . . ?
C9 C8 C13 119.7(6) . . ?
C9 C8 N1 120.3(5) . . ?
C13 C8 N1 119.8(6) . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.4(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 121.4(6) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 C14 118.9(6) . . ?
C13 C12 C14 121.7(6) . . ?
C12 C13 C8 119.0(6) . . ?
C12 C13 C15 120.7(5) . . ?
C8 C13 C15 120.3(6) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C21 O3 124.2(5) . . ?
O4 C21 C22 117.9(5) . . ?
O3 C21 C22 117.9(5) . . ?
C23 C22 C27 118.8(5) . . ?
C23 C22 C21 117.8(5) . . ?
C27 C22 C21 123.2(5) . . ?
C24 C23 C22 123.2(5) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C25 117.6(6) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 H24 121.2 . . ?
C26 C25 C24 121.3(6) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 122.4(5) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
N2 C27 C26 121.2(5) . . ?
N2 C27 C22 122.0(5) . . ?
C26 C27 C22 116.7(5) . . ?
C33 C28 C29 121.1(5) . . ?
C33 C28 N2 119.9(5) . . ?
C29 C28 N2 119.0(5) . . ?
C30 C29 C28 118.4(7) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C31 C30 C29 121.1(7) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 121.4(6) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C33 119.1(6) . . ?
C31 C32 C35 120.0(6) . . ?
C33 C32 C35 120.9(7) . . ?
C28 C33 C32 118.9(6) . . ?
C28 C33 C34 120.2(5) . . ?
C32 C33 C34 120.9(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C41 C42 123.3(6) . . ?
N3 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C43 C42 C41 119.2(6) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 120.3(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C52 119.9(6) . . ?
C45 C44 C43 123.8(6) . . ?
C52 C44 C43 116.3(6) . . ?
C46 C45 C44 121.5(6) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 120.8(7) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C51 C47 C48 117.3(6) . . ?
C51 C47 C46 119.5(6) . . ?
C48 C47 C46 123.1(7) . . ?
C49 C48 C47 118.3(6) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C48 C49 C50 120.4(6) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
N4 C50 C49 123.2(6) . . ?
N4 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
N4 C51 C47 123.9(5) . . ?
N4 C51 C52 116.4(5) . . ?
C47 C51 C52 119.6(5) . . ?
N3 C52 C44 123.3(5) . . ?
N3 C52 C51 118.1(5) . . ?
C44 C52 C51 118.6(6) . . ?

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
N1 H1 O2 0.86 2.00 2.675(7) 134.4 .
N2 H2 O3 0.86 2.13 2.669(6) 120.0 .
O1W H1W1 O4 0.86(5) 1.78(6) 2.609(7) 161(5) .
O1W H2W1 O1 0.85(6) 1.91(6) 2.743(6) 165(6) 2_657

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.058

_shelxl_version_number           2014/6


# start Validation Reply Form
_vrf_THETM01_compound4           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5273
RESPONSE: This data set has been collected with an old instrument 
with theta(max) equal to 22.01 deg because it was diffracting 
poorly above this theta angle. Attempts to obtain crystals of
 good quality for data collection were unsuccessful and in 
the meantime the structure analysis in the paper Feng J. et 
al. Dalton Trans 43 (2014) fall to our attention and our
 data were used for identification purposes for this compound.  
;

# end Validation Reply Form

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1851701'
_audit_update_record             
;
2018-06-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 Mn N2 O7'
_chemical_formula_weight         711.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.55940(10)
_cell_length_b                   5.42310(10)
_cell_length_c                   32.0630(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.8920(10)
_cell_angle_gamma                90
_cell_volume                     1661.29(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    22235
_cell_measurement_theta_min      6.81
_cell_measurement_theta_max      71.84

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    3.695
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Crystalclear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22366
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         6.908
_diffrn_reflns_theta_max         64.990
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.885
_reflns_number_total             5338
_reflns_number_gt                4719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     0.927
_reflns_Friedel_fraction_full    0.864

_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       'Crystalclear, Rigaku MSC, 2005'
_computing_cell_refinement       'Crystalclear, Rigaku MSC, 2005'
_computing_data_reduction        'Crystalclear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXS (Sheldrick,2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver3.1'
_computing_publication_material  'publCIF, J.Appl.Cryst. 2010, 43, 920'
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1703 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5338
_refine_ls_number_parameters     595
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.974
_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
Mn Mn 0.73007(5) 0.56434(11) 0.76469(2) 0.02769(17) Uani 1 1 d . . . . .
O1W O 0.8614(2) 0.8803(5) 0.76214(10) 0.0318(7) Uani 1 1 d . . . . .
O21 O 0.7739(2) 0.6406(4) 0.83761(7) 0.0328(7) Uani 1 1 d . . . . .
O22 O 0.8571(2) 0.3191(4) 0.80474(8) 0.0316(6) Uani 1 1 d . . . . .
O41 O 0.7987(2) 0.4231(4) 0.70945(8) 0.0381(7) Uani 1 1 d . . . . .
N1 N 0.5512(3) 0.7610(5) 0.73076(9) 0.0293(7) Uani 1 1 d . . . . .
N2 N 0.5291(3) 0.3733(5) 0.78296(9) 0.0308(8) Uani 1 1 d . . . . .
O23 O 0.5909(3) 0.2741(5) 1.09231(8) 0.0379(7) Uani 1 1 d . . . . .
C1 C 0.5624(4) 0.9500(7) 0.70455(12) 0.0363(10) Uani 1 1 d . . . . .
C2 C 0.4472(4) 1.0595(8) 0.68357(13) 0.0423(10) Uani 1 1 d . . . . .
C3 C 0.3162(5) 0.9696(8) 0.68983(14) 0.0461(12) Uani 1 1 d . . . . .
C4 C 0.2995(4) 0.7682(8) 0.71697(12) 0.0359(10) Uani 1 1 d . . . . .
C5 C 0.1658(4) 0.6668(9) 0.72596(14) 0.0494(14) Uani 1 1 d . . . . .
C6 C 0.1546(4) 0.4779(10) 0.75299(15) 0.0498(14) Uani 1 1 d . . . . .
C7 C 0.2752(4) 0.3732(8) 0.77371(12) 0.0370(10) Uani 1 1 d . . . . .
C8 C 0.2681(4) 0.1755(8) 0.80186(13) 0.0453(12) Uani 1 1 d . . . . .
C9 C 0.3880(4) 0.0819(9) 0.81963(13) 0.0435(11) Uani 1 1 d . . . . .
C10 C 0.5178(4) 0.1869(7) 0.80912(13) 0.0352(10) Uani 1 1 d . . . . .
C11 C 0.4081(3) 0.4679(6) 0.76500(11) 0.0283(9) Uani 1 1 d . . . . .
C12 C 0.4199(3) 0.6707(6) 0.73654(12) 0.0289(9) Uani 1 1 d . . . . .
C21 C 0.8526(3) 0.4570(7) 0.83689(12) 0.0265(9) Uani 1 1 d . . . . .
C22 C 0.9516(3) 0.3969(7) 0.87381(12) 0.0295(9) Uani 1 1 d . . . . .
C23 C 0.8718(3) 0.3487(6) 0.91326(11) 0.0259(9) Uani 1 1 d . . . . .
C24 C 0.8823(3) 0.4922(6) 0.94812(12) 0.0259(9) Uani 1 1 d . . . . .
C25 C 0.8079(3) 0.4358(6) 0.98459(11) 0.0252(9) Uani 1 1 d . . . . .
C26 C 0.8199(3) 0.5791(8) 1.02145(12) 0.0315(9) Uani 1 1 d . . . . .
C27 C 0.7478(4) 0.5192(7) 1.05594(13) 0.0324(10) Uani 1 1 d . . . . .
C28 C 0.6576(3) 0.3125(6) 1.05524(12) 0.0286(9) Uani 1 1 d . . . . .
C29 C 0.6430(3) 0.1679(7) 1.02074(13) 0.0306(10) Uani 1 1 d . . . . .
C30 C 0.7184(3) 0.2274(6) 0.98440(12) 0.0269(9) Uani 1 1 d . . . . .
C31 C 0.7094(3) 0.0818(8) 0.94818(12) 0.0333(9) Uani 1 1 d . . . . .
C32 C 0.7841(4) 0.1389(6) 0.91359(13) 0.0302(10) Uani 1 1 d . . . . .
C33 C 0.5031(4) 0.0599(10) 1.09481(16) 0.0408(11) Uani 1 1 d . . . . .
C34 C 1.0611(4) 0.6035(9) 0.87798(16) 0.0399(11) Uani 1 1 d . . . . .
O42 O 0.9217(2) 0.0961(5) 0.69043(7) 0.0395(7) Uani 1 1 d . . . . .
O43 O 0.1689(2) 0.3604(5) 0.51663(8) 0.0425(7) Uani 1 1 d . . . . .
C41 C 0.8732(3) 0.3063(7) 0.68398(12) 0.0296(9) Uani 1 1 d . . . . .
C42 C 0.8959(4) 0.4299(8) 0.64224(13) 0.0323(10) Uani 1 1 d . . . . .
C43 C 0.7667(3) 0.3804(7) 0.61433(11) 0.0291(9) Uani 1 1 d . . . . .
C44 C 0.6537(4) 0.5354(7) 0.61403(12) 0.0303(9) Uani 1 1 d . . . . .
C45 C 0.5323(3) 0.4908(6) 0.58913(11) 0.0290(9) Uani 1 1 d . . . . .
C46 C 0.4147(4) 0.6504(7) 0.58881(13) 0.0367(10) Uani 1 1 d . . . . .
C47 C 0.2985(4) 0.6004(7) 0.56442(12) 0.0359(10) Uani 1 1 d . . . . .
C48 C 0.2923(3) 0.3869(7) 0.53878(12) 0.0341(10) Uani 1 1 d . . . . .
C49 C 0.4039(4) 0.2307(8) 0.53773(12) 0.0335(10) Uani 1 1 d . . . . .
C50 C 0.5268(3) 0.2807(6) 0.56290(11) 0.0277(9) Uani 1 1 d . . . . .
C51 C 0.6439(4) 0.1222(7) 0.56342(13) 0.0366(11) Uani 1 1 d . . . . .
C52 C 0.7594(4) 0.1696(7) 0.58821(13) 0.0378(11) Uani 1 1 d . . . . .
C53 C 0.1521(5) 0.1425(10) 0.49162(17) 0.0500(14) Uani 1 1 d . . . . .
C54 C 1.0329(4) 0.3529(12) 0.62284(17) 0.0538(14) Uani 1 1 d . . . . .
H1W H 0.867(4) 1.004(10) 0.7821(14) 0.096(19) Uiso 1 1 d . . . . .
H2W H 0.878(4) 0.961(7) 0.7382(12) 0.056(15) Uiso 1 1 d . . . . .
H1 H 0.661(3) 1.009(7) 0.7004(10) 0.067(13) Uiso 1 1 d . . . . .
H2 H 0.466(3) 1.189(6) 0.6643(10) 0.037(11) Uiso 1 1 d . . . . .
H3 H 0.234(3) 1.040(7) 0.6763(10) 0.047(11) Uiso 1 1 d . . . . .
H5 H 0.085(3) 0.740(6) 0.7122(10) 0.039(11) Uiso 1 1 d . . . . .
H6 H 0.069(3) 0.414(7) 0.7614(10) 0.054(12) Uiso 1 1 d . . . . .
H8 H 0.174(3) 0.110(6) 0.8101(10) 0.053(11) Uiso 1 1 d . . . . .
H9 H 0.390(3) -0.042(7) 0.8408(11) 0.053(13) Uiso 1 1 d . . . . .
H10 H 0.605(3) 0.119(6) 0.8223(9) 0.031(10) Uiso 1 1 d . . . . .
H22 H 1.004(3) 0.239(6) 0.8669(9) 0.031(9) Uiso 1 1 d . . . . .
H26 H 0.878(3) 0.718(6) 1.0233(9) 0.022(9) Uiso 1 1 d . . . . .
H29 H 0.582(2) 0.026(6) 1.0191(8) 0.023(9) Uiso 1 1 d . . . . .
H24 H 0.941(3) 0.630(5) 0.9485(9) 0.020(9) Uiso 1 1 d . . . . .
H27 H 0.757(3) 0.614(6) 1.0814(10) 0.036(11) Uiso 1 1 d . . . . .
H32 H 0.772(3) 0.044(7) 0.8883(9) 0.035(10) Uiso 1 1 d . . . . .
H31 H 0.649(3) -0.056(7) 0.9472(11) 0.052(11) Uiso 1 1 d . . . . .
H33A H 0.428(3) 0.063(7) 1.0751(9) 0.039(11) Uiso 1 1 d . . . . .
H33B H 0.462(3) 0.064(8) 1.1248(11) 0.054(11) Uiso 1 1 d . . . . .
H33C H 0.560(3) -0.087(6) 1.0941(10) 0.033(11) Uiso 1 1 d . . . . .
H34A H 1.134(3) 0.558(7) 0.9015(10) 0.050(11) Uiso 1 1 d . . . . .
H34B H 1.106(3) 0.608(7) 0.8532(11) 0.053(13) Uiso 1 1 d . . . . .
H34C H 1.014(3) 0.764(7) 0.8817(10) 0.045(12) Uiso 1 1 d . . . . .
H42 H 0.893(3) 0.604(6) 0.6484(10) 0.030(10) Uiso 1 1 d . . . . .
H44 H 0.658(3) 0.666(6) 0.6334(10) 0.035(10) Uiso 1 1 d . . . . .
H46 H 0.420(3) 0.811(6) 0.6070(10) 0.041(11) Uiso 1 1 d . . . . .
H47 H 0.222(3) 0.712(6) 0.5643(10) 0.037(11) Uiso 1 1 d . . . . .
H49 H 0.402(3) 0.088(6) 0.5206(9) 0.022(9) Uiso 1 1 d . . . . .
H51 H 0.640(3) -0.024(7) 0.5450(10) 0.053(12) Uiso 1 1 d . . . . .
H52 H 0.835(3) 0.053(7) 0.5874(9) 0.042(10) Uiso 1 1 d . . . . .
H53A H 0.218(3) 0.146(7) 0.4697(11) 0.057(13) Uiso 1 1 d . . . . .
H53B H 0.154(3) -0.009(7) 0.5116(11) 0.049(13) Uiso 1 1 d . . . . .
H53C H 0.058(3) 0.148(6) 0.4799(10) 0.050(12) Uiso 1 1 d . . . . .
H54A H 1.111(3) 0.412(6) 0.6414(10) 0.042(11) Uiso 1 1 d . . . . .
H54B H 1.033(4) 0.151(8) 0.6199(12) 0.076(16) Uiso 1 1 d . . . . .
H54C H 1.041(3) 0.425(7) 0.5934(12) 0.071(14) 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
Mn O41 2.057(2) . ?
Mn O1W 2.128(3) . ?
Mn O22 2.189(2) . ?
Mn N1 2.263(3) . ?
Mn N2 2.277(3) . ?
Mn O21 2.398(2) . ?
Mn C21 2.625(4) . ?
O21 C21 1.249(3) . ?
O22 C21 1.275(4) . ?
O41 C41 1.270(4) . ?
N1 C1 1.332(4) . ?
N1 C12 1.365(4) . ?
N2 C10 1.320(4) . ?
N2 C11 1.374(4) . ?
O23 C28 1.383(4) . ?
O23 C33 1.437(5) . ?
C1 C2 1.404(5) . ?
C2 C3 1.365(5) . ?
C3 C4 1.409(5) . ?
C4 C12 1.397(4) . ?
C4 C5 1.429(5) . ?
C5 C6 1.348(6) . ?
C6 C7 1.429(5) . ?
C7 C8 1.405(5) . ?
C7 C11 1.407(4) . ?
C8 C9 1.361(5) . ?
C9 C10 1.416(5) . ?
C11 C12 1.436(4) . ?
C21 C22 1.526(5) . ?
C22 C23 1.521(4) . ?
C22 C34 1.536(5) . ?
C23 C24 1.363(5) . ?
C23 C32 1.414(4) . ?
C24 C25 1.422(4) . ?
C25 C26 1.416(5) . ?
C25 C30 1.417(4) . ?
C26 C27 1.362(5) . ?
C27 C28 1.414(5) . ?
C28 C29 1.359(5) . ?
C29 C30 1.427(4) . ?
C30 C31 1.405(5) . ?
C31 C32 1.374(5) . ?
O42 C41 1.245(4) . ?
O43 C48 1.364(4) . ?
O43 C53 1.434(5) . ?
C41 C42 1.519(5) . ?
C42 C43 1.525(5) . ?
C42 C54 1.526(5) . ?
C43 C44 1.369(4) . ?
C43 C52 1.417(5) . ?
C44 C45 1.408(4) . ?
C45 C50 1.416(4) . ?
C45 C46 1.418(4) . ?
C46 C47 1.364(5) . ?
C47 C48 1.420(5) . ?
C48 C49 1.364(5) . ?
C49 C50 1.429(4) . ?
C50 C51 1.411(4) . ?
C51 C52 1.363(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
O41 Mn O1W 93.51(11) . . ?
O41 Mn O22 95.29(9) . . ?
O1W Mn O22 101.25(10) . . ?
O41 Mn N1 91.10(10) . . ?
O1W Mn N1 92.27(10) . . ?
O22 Mn N1 164.63(10) . . ?
O41 Mn N2 110.38(10) . . ?
O1W Mn N2 151.72(11) . . ?
O22 Mn N2 91.68(10) . . ?
N1 Mn N2 72.98(11) . . ?
O41 Mn O21 148.59(8) . . ?
O1W Mn O21 79.29(11) . . ?
O22 Mn O21 57.11(8) . . ?
N1 Mn O21 119.50(9) . . ?
N2 Mn O21 87.10(9) . . ?
O41 Mn C21 122.07(10) . . ?
O1W Mn C21 88.04(12) . . ?
O22 Mn C21 28.96(9) . . ?
N1 Mn C21 146.76(11) . . ?
N2 Mn C21 91.60(10) . . ?
O21 Mn C21 28.33(8) . . ?
C21 O21 Mn 86.0(2) . . ?
C21 O22 Mn 94.9(2) . . ?
C41 O41 Mn 160.2(3) . . ?
C1 N1 C12 117.1(3) . . ?
C1 N1 Mn 126.2(3) . . ?
C12 N1 Mn 116.7(2) . . ?
C10 N2 C11 117.8(3) . . ?
C10 N2 Mn 126.8(2) . . ?
C11 N2 Mn 115.3(2) . . ?
C28 O23 C33 117.2(3) . . ?
N1 C1 C2 123.3(4) . . ?
C3 C2 C1 119.2(4) . . ?
C2 C3 C4 119.4(4) . . ?
C12 C4 C3 117.5(4) . . ?
C12 C4 C5 119.5(4) . . ?
C3 C4 C5 122.9(4) . . ?
C6 C5 C4 120.9(4) . . ?
C5 C6 C7 121.3(4) . . ?
C8 C7 C11 118.0(4) . . ?
C8 C7 C6 123.1(4) . . ?
C11 C7 C6 118.9(4) . . ?
C9 C8 C7 119.7(4) . . ?
C8 C9 C10 118.9(5) . . ?
N2 C10 C9 123.3(4) . . ?
N2 C11 C7 122.3(4) . . ?
N2 C11 C12 118.0(3) . . ?
C7 C11 C12 119.7(4) . . ?
N1 C12 C4 123.4(4) . . ?
N1 C12 C11 116.9(3) . . ?
C4 C12 C11 119.6(3) . . ?
O21 C21 O22 121.3(4) . . ?
O21 C21 C22 121.0(4) . . ?
O22 C21 C22 117.7(3) . . ?
O21 C21 Mn 65.7(2) . . ?
O22 C21 Mn 56.18(18) . . ?
C22 C21 Mn 168.1(2) . . ?
C23 C22 C21 111.5(3) . . ?
C23 C22 C34 114.3(3) . . ?
C21 C22 C34 108.4(3) . . ?
C24 C23 C32 118.7(4) . . ?
C24 C23 C22 124.0(3) . . ?
C32 C23 C22 117.3(3) . . ?
C23 C24 C25 121.8(3) . . ?
C26 C25 C30 118.3(3) . . ?
C26 C25 C24 122.6(3) . . ?
C30 C25 C24 119.1(3) . . ?
C27 C26 C25 121.2(4) . . ?
C26 C27 C28 120.1(4) . . ?
C29 C28 O23 125.1(3) . . ?
C29 C28 C27 121.1(4) . . ?
O23 C28 C27 113.8(3) . . ?
C28 C29 C30 119.6(3) . . ?
C31 C30 C25 118.2(3) . . ?
C31 C30 C29 121.9(3) . . ?
C25 C30 C29 119.8(3) . . ?
C32 C31 C30 121.4(4) . . ?
C31 C32 C23 120.8(4) . . ?
C48 O43 C53 117.2(3) . . ?
O42 C41 O41 124.3(4) . . ?
O42 C41 C42 119.1(3) . . ?
O41 C41 C42 116.5(3) . . ?
C41 C42 C43 107.6(3) . . ?
C41 C42 C54 112.8(4) . . ?
C43 C42 C54 113.7(4) . . ?
C44 C43 C52 117.9(4) . . ?
C44 C43 C42 121.3(4) . . ?
C52 C43 C42 120.8(3) . . ?
C43 C44 C45 122.3(4) . . ?
C44 C45 C50 119.2(3) . . ?
C44 C45 C46 122.5(4) . . ?
C50 C45 C46 118.2(3) . . ?
C47 C46 C45 120.8(4) . . ?
C46 C47 C48 120.8(4) . . ?
C49 C48 O43 125.8(4) . . ?
C49 C48 C47 120.2(4) . . ?
O43 C48 C47 114.0(3) . . ?
C48 C49 C50 119.8(4) . . ?
C51 C50 C45 118.0(3) . . ?
C51 C50 C49 121.9(4) . . ?
C45 C50 C49 120.1(3) . . ?
C52 C51 C50 121.2(4) . . ?
C51 C52 C43 121.3(4) . . ?

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
O1W H1W O22 0.93(5) 1.86(5) 2.745(4) 159(4) 1_565
O1W H2W O42 0.90(4) 1.76(4) 2.660(4) 175(3) 1_565
C1 H1 O41 1.01(3) 2.61(4) 3.419(5) 137(3) 1_565
C1 H1 O42 1.01(3) 2.56(3) 3.568(5) 172(3) 1_565
C9 H9 O23 0.96(3) 2.37(3) 3.281(6) 160(3) 2_647
C33 H33B O21 1.05(3) 2.63(3) 3.503(5) 141(2) 2_647

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.039

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT090_compound2           
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.09 Note  

RESPONSE: This is most probably a false alert, the actual data / parameter
ratio is larger than 8, it is equal to 8.97
;
_vrf_PLAT910_compound2           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
  
RESPONSE:  This is probably due to instrument limitations.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1851703'
_audit_update_record             
;
2018-06-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H74 Mn2 N10 O8'
_chemical_formula_weight         1413.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.6313(3)
_cell_length_b                   11.6388(2)
_cell_length_c                   20.9041(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.0060(10)
_cell_angle_gamma                90
_cell_volume                     3438.38(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    17517
_cell_measurement_theta_min      6.51
_cell_measurement_theta_max      71.99

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.525
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Crystalclear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21425
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         6.511
_diffrn_reflns_theta_max         64.975
_diffrn_reflns_theta_full        67.675
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.896
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.896
_reflns_number_total             5567
_reflns_number_gt                4190
_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       'Crystalclear, Rigaku MSC, 2005'
_computing_cell_refinement       'Crystalclear, Rigaku MSC, 2005'
_computing_data_reduction        'Crystalclear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXS (Sheldrick,2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver3.1'
_computing_publication_material  'publCIF, J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0555P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5567
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_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 0.49162(3) 0.19212(3) 0.01115(2) 0.02535(15) Uani 1 1 d . . . . .
O1 O 0.35981(12) 0.30453(13) 0.01394(9) 0.0305(5) Uani 1 1 d . . . . .
O2 O 0.39376(11) 0.14522(14) 0.07199(9) 0.0320(5) Uani 1 1 d . . . . .
O3 O 0.40350(11) 0.10177(14) -0.06815(8) 0.0309(4) Uani 1 1 d . . . . .
O4 O 0.39458(11) -0.08722(14) -0.05646(9) 0.0394(5) Uani 1 1 d . . . . .
N1 N 0.27394(17) 0.06582(19) 0.13861(12) 0.0344(6) Uani 1 1 d . . . . .
N2 N 0.23883(16) -0.18954(19) -0.13087(13) 0.0418(7) Uani 1 1 d . . . . .
N3 N 0.56584(14) 0.33395(17) 0.07843(11) 0.0275(5) Uani 1 1 d . . . . .
N4 N 0.60530(14) 0.45622(19) -0.00093(11) 0.0282(5) Uani 1 1 d . . . . .
N5 N 0.56608(14) 0.27813(17) -0.05663(11) 0.0282(5) Uani 1 1 d . . . . .
C1 C 0.33873(17) 0.2302(2) 0.05240(13) 0.0272(6) Uani 1 1 d . . . . .
C2 C 0.24999(16) 0.2426(2) 0.07363(12) 0.0256(6) Uani 1 1 d . . . . .
C3 C 0.19288(19) 0.3381(2) 0.05198(15) 0.0346(7) Uani 1 1 d . . . . .
C4 C 0.1099(2) 0.3564(3) 0.06883(16) 0.0420(8) Uani 1 1 d . . . . .
C5 C 0.0803(2) 0.2761(3) 0.10812(17) 0.0449(8) Uani 1 1 d . . . . .
C6 C 0.1339(2) 0.1796(2) 0.12989(16) 0.0384(8) Uani 1 1 d . . . . .
C7 C 0.22030(18) 0.1610(2) 0.11393(13) 0.0286(6) Uani 1 1 d . . . . .
C8 C 0.23419(18) -0.0333(2) 0.16157(14) 0.0307(7) Uani 1 1 d . . . . .
C9 C 0.2453(2) -0.0455(3) 0.22890(15) 0.0370(7) Uani 1 1 d . . . . .
C10 C 0.2080(2) -0.1413(3) 0.25277(17) 0.0434(8) Uani 1 1 d . . . . .
C11 C 0.1626(2) -0.2236(3) 0.20870(18) 0.0435(8) Uani 1 1 d . . . . .
C12 C 0.1515(2) -0.2138(2) 0.14142(16) 0.0395(8) Uani 1 1 d . . . . .
C13 C 0.18679(18) -0.1150(2) 0.11651(14) 0.0354(7) Uani 1 1 d . . . . .
C14 C 0.1057(3) -0.3083(3) 0.0960(2) 0.0605(11) Uani 1 1 d . . . . .
C15 C 0.1769(3) -0.0993(4) 0.04387(18) 0.0565(10) Uani 1 1 d . . . . .
C21 C 0.35730(17) 0.0098(2) -0.07344(12) 0.0263(6) Uani 1 1 d . . . . .
C22 C 0.25227(16) 0.0140(2) -0.10293(12) 0.0235(6) Uani 1 1 d . . . . .
C23 C 0.20675(19) 0.1190(2) -0.10198(13) 0.0299(7) Uani 1 1 d . . . . .
C24 C 0.10990(19) 0.1292(2) -0.12409(15) 0.0379(8) Uani 1 1 d . . . . .
C25 C 0.05611(19) 0.0340(2) -0.14901(14) 0.0369(7) Uani 1 1 d . . . . .
C26 C 0.09903(18) -0.0707(2) -0.15149(13) 0.0305(7) Uani 1 1 d . . . . .
C27 C 0.19693(17) -0.0841(2) -0.12769(12) 0.0250(6) Uani 1 1 d . . . . .
C28 C 0.18857(17) -0.2959(2) -0.13870(14) 0.0315(7) Uani 1 1 d . . . . .
C29 C 0.17182(19) -0.3477(3) -0.08205(16) 0.0403(8) Uani 1 1 d . . . . .
C30 C 0.1273(2) -0.4517(3) -0.08642(18) 0.0464(8) Uani 1 1 d . . . . .
C31 C 0.0996(2) -0.5070(3) -0.14738(18) 0.0446(8) Uani 1 1 d . . . . .
C32 C 0.11601(19) -0.4578(2) -0.20345(14) 0.0366(7) Uani 1 1 d . . . . .
C33 C 0.16069(17) -0.3511(2) -0.19941(14) 0.0336(7) Uani 1 1 d . . . . .
C34 C 0.0871(4) -0.5227(4) -0.2685(2) 0.0693(12) Uani 1 1 d . . . . .
C35 C 0.1812(3) -0.2999(4) -0.26047(19) 0.0505(10) Uani 1 1 d . . . . .
C41 C 0.5626(2) 0.3190(3) 0.14185(15) 0.0348(7) Uani 1 1 d . . . . .
C42 C 0.5912(2) 0.3992(3) 0.19019(17) 0.0429(8) Uani 1 1 d . . . . .
C43 C 0.6258(2) 0.5028(3) 0.17324(17) 0.0451(9) Uani 1 1 d . . . . .
C44 C 0.6297(2) 0.5213(2) 0.11004(15) 0.0352(7) Uani 1 1 d . . . . .
C45 C 0.60009(16) 0.4342(2) 0.06287(14) 0.0274(6) Uani 1 1 d . . . . .
C46 C 0.59807(16) 0.3861(2) -0.05588(13) 0.0276(6) Uani 1 1 d . . . . .
C47 C 0.62515(19) 0.4345(3) -0.10952(15) 0.0383(8) Uani 1 1 d . . . . .
C48 C 0.6218(2) 0.3689(3) -0.16398(18) 0.0448(8) Uani 1 1 d . . . . .
C49 C 0.5927(2) 0.2550(3) -0.16515(17) 0.0425(8) Uani 1 1 d . . . . .
C50 C 0.5662(2) 0.2147(3) -0.11149(16) 0.0379(8) Uani 1 1 d . . . . .
H1N H 0.3207(18) 0.057(2) 0.1214(12) 0.027(8) Uiso 1 1 d . . . . .
H2N H 0.292(2) -0.191(2) -0.1078(15) 0.055(10) Uiso 1 1 d . . . . .
H4N H 0.626(2) 0.535(3) -0.0095(14) 0.065(10) Uiso 1 1 d . . . . .
H3 H 0.2163(16) 0.387(2) 0.0236(12) 0.032(7) Uiso 1 1 d . . . . .
H4 H 0.0740(18) 0.426(2) 0.0537(13) 0.053(9) Uiso 1 1 d . . . . .
H5 H 0.019(2) 0.287(2) 0.1190(13) 0.054(9) Uiso 1 1 d . . . . .
H6 H 0.1119(15) 0.1244(19) 0.1562(11) 0.021(7) Uiso 1 1 d . . . . .
H9 H 0.2811(19) 0.014(2) 0.2591(13) 0.043(8) Uiso 1 1 d . . . . .
H10 H 0.2207(19) -0.145(2) 0.3028(15) 0.062(9) Uiso 1 1 d . . . . .
H11 H 0.1387(17) -0.289(2) 0.2284(13) 0.037(8) Uiso 1 1 d . . . . .
H14A H 0.082(2) -0.369(3) 0.1208(15) 0.067(11) Uiso 1 1 d . . . . .
H14B H 0.152(2) -0.339(2) 0.0705(15) 0.063(11) Uiso 1 1 d . . . . .
H14C H 0.053(3) -0.284(3) 0.0613(18) 0.084(14) Uiso 1 1 d . . . . .
H15A H 0.176(3) -0.021(4) 0.030(2) 0.111(16) Uiso 1 1 d . . . . .
H15B H 0.123(2) -0.136(3) 0.0211(15) 0.064(11) Uiso 1 1 d . . . . .
H15C H 0.227(3) -0.141(4) 0.027(2) 0.140(19) Uiso 1 1 d . . . . .
H23 H 0.2451(17) 0.1833(19) -0.0848(12) 0.035(8) Uiso 1 1 d . . . . .
H24 H 0.0816(17) 0.198(2) -0.1199(12) 0.035(8) Uiso 1 1 d . . . . .
H25 H -0.0121(18) 0.040(2) -0.1638(12) 0.042(7) Uiso 1 1 d . . . . .
H26 H 0.0640(16) -0.1318(19) -0.1679(11) 0.024(7) Uiso 1 1 d . . . . .
H29 H 0.1932(19) -0.307(2) -0.0403(15) 0.054(9) Uiso 1 1 d . . . . .
H30 H 0.1161(19) -0.485(2) -0.0450(14) 0.053(9) Uiso 1 1 d . . . . .
H31 H 0.069(2) -0.580(3) -0.1519(14) 0.058(10) Uiso 1 1 d . . . . .
H34A H 0.053(3) -0.477(3) -0.300(2) 0.108(18) Uiso 1 1 d . . . . .
H34B H 0.054(3) -0.599(4) -0.256(2) 0.153(19) Uiso 1 1 d . . . . .
H34C H 0.146(3) -0.545(4) -0.281(2) 0.13(2) Uiso 1 1 d . . . . .
H35A H 0.223(2) -0.235(2) -0.2446(14) 0.057(10) Uiso 1 1 d . . . . .
H35B H 0.127(3) -0.277(3) -0.2879(18) 0.092(13) Uiso 1 1 d . . . . .
H35C H 0.208(3) -0.357(3) -0.2860(19) 0.102(15) Uiso 1 1 d . . . . .
H41 H 0.5378(18) 0.250(2) 0.1545(13) 0.041(8) Uiso 1 1 d . . . . .
H42 H 0.5835(16) 0.387(2) 0.2309(12) 0.028(8) Uiso 1 1 d . . . . .
H43 H 0.6485(18) 0.562(2) 0.2057(13) 0.048(8) Uiso 1 1 d . . . . .
H44 H 0.6540(16) 0.588(2) 0.0957(11) 0.030(7) Uiso 1 1 d . . . . .
H47 H 0.6463(19) 0.516(2) -0.1048(13) 0.053(9) Uiso 1 1 d . . . . .
H48 H 0.6402(18) 0.399(2) -0.2010(14) 0.050(9) Uiso 1 1 d . . . . .
H49 H 0.5915(19) 0.204(2) -0.2024(15) 0.055(10) Uiso 1 1 d . . . . .
H50 H 0.5410(17) 0.139(2) -0.1082(12) 0.036(8) 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 O4 2.0840(17) 3_655 ?
Mn1 O3 2.0998(16) . ?
Mn1 O2 2.2157(18) . ?
Mn1 N5 2.235(2) . ?
Mn1 N3 2.256(2) . ?
Mn1 O1 2.3437(17) . ?
Mn1 C1 2.635(3) . ?
O1 C1 1.272(3) . ?
O2 C1 1.274(3) . ?
O3 C21 1.255(3) . ?
O4 C21 1.264(3) . ?
O4 Mn1 2.0840(17) 3_655 ?
N1 C7 1.378(3) . ?
N1 C8 1.429(3) . ?
N1 H1N 0.86(2) . ?
N2 C27 1.381(3) . ?
N2 C28 1.428(3) . ?
N2 H2N 0.81(3) . ?
N3 C45 1.342(3) . ?
N3 C41 1.350(3) . ?
N4 C45 1.379(3) . ?
N4 C46 1.391(3) . ?
N4 H4N 0.99(3) . ?
N5 C46 1.339(3) . ?
N5 C50 1.364(3) . ?
C1 C2 1.484(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.365(4) . ?
C3 H3 0.95(2) . ?
C4 C5 1.386(4) . ?
C4 H4 0.98(3) . ?
C5 C6 1.377(4) . ?
C5 H5 0.99(3) . ?
C6 C7 1.406(4) . ?
C6 H6 0.95(2) . ?
C8 C9 1.382(4) . ?
C8 C13 1.391(3) . ?
C9 C10 1.390(4) . ?
C9 H9 0.99(2) . ?
C10 C11 1.375(4) . ?
C10 H10 1.02(3) . ?
C11 C12 1.378(4) . ?
C11 H11 0.97(2) . ?
C12 C13 1.414(4) . ?
C12 C14 1.494(4) . ?
C13 C15 1.499(4) . ?
C14 H14A 0.99(3) . ?
C14 H14B 1.02(3) . ?
C14 H14C 0.96(3) . ?
C15 H15A 0.95(4) . ?
C15 H15B 0.91(3) . ?
C15 H15C 1.01(5) . ?
C21 C22 1.501(3) . ?
C22 C23 1.395(3) . ?
C22 C27 1.418(3) . ?
C23 C24 1.377(3) . ?
C23 H23 0.95(2) . ?
C24 C25 1.380(4) . ?
C24 H24 0.92(2) . ?
C25 C26 1.378(4) . ?
C25 H25 0.97(2) . ?
C26 C27 1.398(3) . ?
C26 H26 0.89(2) . ?
C28 C33 1.386(4) . ?
C28 C29 1.405(4) . ?
C29 C30 1.367(4) . ?
C29 H29 0.97(3) . ?
C30 C31 1.391(4) . ?
C30 H30 1.00(3) . ?
C31 C32 1.380(4) . ?
C31 H31 0.96(3) . ?
C32 C33 1.396(3) . ?
C32 C34 1.517(5) . ?
C33 C35 1.507(4) . ?
C34 H34A 0.89(4) . ?
C34 H34B 1.08(5) . ?
C34 H34C 0.99(5) . ?
C35 H35A 0.97(3) . ?
C35 H35B 0.89(4) . ?
C35 H35C 0.99(4) . ?
C41 C42 1.360(4) . ?
C41 H41 0.95(3) . ?
C42 C43 1.389(4) . ?
C42 H42 0.90(2) . ?
C43 C44 1.354(4) . ?
C43 H43 0.96(3) . ?
C44 C45 1.402(3) . ?
C44 H44 0.94(2) . ?
C46 C47 1.401(4) . ?
C47 C48 1.361(4) . ?
C47 H47 1.00(3) . ?
C48 C49 1.390(4) . ?
C48 H48 0.95(3) . ?
C49 C50 1.362(4) . ?
C49 H49 0.98(3) . ?
C50 H50 0.96(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mn1 O3 108.69(7) 3_655 . ?
O4 Mn1 O2 98.85(7) 3_655 . ?
O3 Mn1 O2 88.50(6) . . ?
O4 Mn1 N5 95.01(7) 3_655 . ?
O3 Mn1 N5 91.39(7) . . ?
O2 Mn1 N5 165.41(7) . . ?
O4 Mn1 N3 86.93(7) 3_655 . ?
O3 Mn1 N3 163.03(7) . . ?
O2 Mn1 N3 95.78(7) . . ?
N5 Mn1 N3 80.36(8) . . ?
O4 Mn1 O1 151.82(7) 3_655 . ?
O3 Mn1 O1 87.60(6) . . ?
O2 Mn1 O1 57.65(6) . . ?
N5 Mn1 O1 107.76(7) . . ?
N3 Mn1 O1 80.93(6) . . ?
O4 Mn1 C1 126.57(8) 3_655 . ?
O3 Mn1 C1 86.72(7) . . ?
O2 Mn1 C1 28.83(6) . . ?
N5 Mn1 C1 136.60(8) . . ?
N3 Mn1 C1 89.16(7) . . ?
O1 Mn1 C1 28.86(6) . . ?
C1 O1 Mn1 88.38(14) . . ?
C1 O2 Mn1 94.17(16) . . ?
C21 O3 Mn1 134.66(16) . . ?
C21 O4 Mn1 152.46(16) . 3_655 ?
C7 N1 C8 122.2(2) . . ?
C7 N1 H1N 112.1(17) . . ?
C8 N1 H1N 118.9(16) . . ?
C27 N2 C28 123.7(2) . . ?
C27 N2 H2N 111(2) . . ?
C28 N2 H2N 117(2) . . ?
C45 N3 C41 117.4(2) . . ?
C45 N3 Mn1 129.36(18) . . ?
C41 N3 Mn1 112.58(17) . . ?
C45 N4 C46 132.7(2) . . ?
C45 N4 H4N 116.1(17) . . ?
C46 N4 H4N 110.8(17) . . ?
C46 N5 C50 116.2(2) . . ?
C46 N5 Mn1 129.71(18) . . ?
C50 N5 Mn1 113.41(18) . . ?
O1 C1 O2 119.6(2) . . ?
O1 C1 C2 119.8(2) . . ?
O2 C1 C2 120.6(2) . . ?
O1 C1 Mn1 62.76(13) . . ?
O2 C1 Mn1 57.00(13) . . ?
C2 C1 Mn1 175.53(18) . . ?
C3 C2 C7 118.7(2) . . ?
C3 C2 C1 118.5(2) . . ?
C7 C2 C1 122.8(2) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 123.9(15) . . ?
C2 C3 H3 113.5(15) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 119.0(16) . . ?
C5 C4 H4 122.1(16) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.9(16) . . ?
C4 C5 H5 119.6(16) . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4(14) . . ?
C7 C6 H6 119.4(13) . . ?
N1 C7 C6 119.7(3) . . ?
N1 C7 C2 122.1(2) . . ?
C6 C7 C2 118.2(2) . . ?
C9 C8 C13 121.7(3) . . ?
C9 C8 N1 118.3(3) . . ?
C13 C8 N1 120.0(3) . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 118.6(15) . . ?
C10 C9 H9 121.8(15) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 126.1(16) . . ?
C9 C10 H10 114.8(16) . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H11 115.1(15) . . ?
C12 C11 H11 122.6(15) . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 C14 120.1(3) . . ?
C13 C12 C14 120.8(3) . . ?
C8 C13 C12 118.2(3) . . ?
C8 C13 C15 120.2(3) . . ?
C12 C13 C15 121.5(3) . . ?
C12 C14 H14A 110.6(19) . . ?
C12 C14 H14B 109.7(17) . . ?
H14A C14 H14B 113(3) . . ?
C12 C14 H14C 114(2) . . ?
H14A C14 H14C 106(3) . . ?
H14B C14 H14C 103(3) . . ?
C13 C15 H15A 115(3) . . ?
C13 C15 H15B 108(2) . . ?
H15A C15 H15B 109(3) . . ?
C13 C15 H15C 114(3) . . ?
H15A C15 H15C 108(4) . . ?
H15B C15 H15C 102(3) . . ?
O3 C21 O4 123.6(2) . . ?
O3 C21 C22 118.6(2) . . ?
O4 C21 C22 117.7(2) . . ?
C23 C22 C27 118.8(2) . . ?
C23 C22 C21 117.7(2) . . ?
C27 C22 C21 123.4(2) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 121.1(14) . . ?
C22 C23 H23 117.3(14) . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 119.6(16) . . ?
C25 C24 H24 120.7(16) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.6(15) . . ?
C24 C25 H25 120.2(15) . . ?
C25 C26 C27 121.4(2) . . ?
C25 C26 H26 119.8(15) . . ?
C27 C26 H26 118.8(15) . . ?
N2 C27 C26 120.6(2) . . ?
N2 C27 C22 121.0(2) . . ?
C26 C27 C22 118.4(2) . . ?
C33 C28 C29 119.9(3) . . ?
C33 C28 N2 121.8(3) . . ?
C29 C28 N2 118.2(3) . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 121.9(17) . . ?
C28 C29 H29 117.6(17) . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30 118.1(15) . . ?
C31 C30 H30 122.5(16) . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 117.7(18) . . ?
C30 C31 H31 121.4(19) . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 C34 119.0(3) . . ?
C33 C32 C34 121.0(3) . . ?
C28 C33 C32 119.3(3) . . ?
C28 C33 C35 121.1(3) . . ?
C32 C33 C35 119.5(3) . . ?
C32 C34 H34A 110(3) . . ?
C32 C34 H34B 103(2) . . ?
H34A C34 H34B 118(4) . . ?
C32 C34 H34C 108(3) . . ?
H34A C34 H34C 109(4) . . ?
H34B C34 H34C 109(3) . . ?
C33 C35 H35A 105.2(17) . . ?
C33 C35 H35B 109(2) . . ?
H35A C35 H35B 112(3) . . ?
C33 C35 H35C 112(2) . . ?
H35A C35 H35C 114(3) . . ?
H35B C35 H35C 105(3) . . ?
N3 C41 C42 124.0(3) . . ?
N3 C41 H41 119.9(16) . . ?
C42 C41 H41 116.1(16) . . ?
C41 C42 C43 118.0(3) . . ?
C41 C42 H42 120.2(16) . . ?
C43 C42 H42 121.6(16) . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 118.9(17) . . ?
C42 C43 H43 121.3(17) . . ?
C43 C44 C45 119.2(3) . . ?
C43 C44 H44 124.0(15) . . ?
C45 C44 H44 116.7(15) . . ?
N3 C45 N4 120.9(2) . . ?
N3 C45 C44 121.6(3) . . ?
N4 C45 C44 117.5(2) . . ?
N5 C46 N4 120.8(2) . . ?
N5 C46 C47 122.6(3) . . ?
N4 C46 C47 116.6(3) . . ?
C48 C47 C46 119.2(3) . . ?
C48 C47 H47 124.2(16) . . ?
C46 C47 H47 116.6(16) . . ?
C47 C48 C49 119.6(3) . . ?
C47 C48 H48 121.2(16) . . ?
C49 C48 H48 119.2(16) . . ?
C50 C49 C48 117.7(3) . . ?
C50 C49 H49 119.8(17) . . ?
C48 C49 H49 122.5(17) . . ?
C49 C50 N5 124.6(3) . . ?
C49 C50 H50 124.7(15) . . ?
N5 C50 H50 110.5(15) . . ?

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
N1 H1N O2 0.86(2) 1.96(3) 2.670(3) 140(2) .
N2 H2N O4 0.81(3) 2.00(3) 2.682(3) 142(3) .
N2 H2N N3 0.81(3) 2.61(3) 3.251(3) 138(2) 3_655
N4 H4N O1 0.99(3) 1.89(3) 2.857(3) 165(3) 3_665
C41 H41 O2 0.95(3) 2.65(3) 3.234(3) 120.4(19) .
C44 H44 O1 0.94(2) 2.57(2) 3.325(4) 137.7(18) 3_665
C50 H50 O3 0.96(2) 2.41(2) 3.055(4) 124.0(18) .

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.055

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1851702'
_audit_update_record             
;
2018-06-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H88 Mn2 N8 O12'
_chemical_formula_weight         1511.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I c 2 a'
_space_group_name_Hall           'I -2b -2b'

_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'
'-x, y+1/2, z'
'x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, y+1, -z+1/2'

_cell_length_a                   7.43740(10)
_cell_length_b                   17.2488(3)
_cell_length_c                   29.1863(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3744.20(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    20864
_cell_measurement_theta_min      7.16
_cell_measurement_theta_max      72.09

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    3.303
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Crystalclear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22292
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         7.159
_diffrn_reflns_theta_max         64.946
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.848
_reflns_number_total             2871
_reflns_number_gt                2371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     0.822
_reflns_Friedel_fraction_full    0.776

_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       'Crystalclear, Rigaku MSC, 2005'
_computing_cell_refinement       'Crystalclear, Rigaku MSC, 2005'
_computing_data_reduction        'Crystalclear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXS (Sheldrick,2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver3.1'
_computing_publication_material  'publCIF, J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0464P)²+3.3599P] 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_abs_structure_details 
;
 Flack x determined using 899 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2871
_refine_ls_number_parameters     287
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_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 1.0000 0.24681(9) 0.5000 0.0669(5) Uani 1 2 d S T P . .
N1 N 1.0929(7) 0.3491(3) 0.36613(15) 0.0592(15) Uani 1 1 d . . . . .
N2 N 1.1597(7) 0.3509(3) 0.52086(16) 0.0557(13) Uani 1 1 d . . . . .
O1 O 1.1117(6) 0.2438(3) 0.43253(10) 0.0619(11) Uani 1 1 d . . . . .
O2 O 1.3678(7) 0.1792(3) 0.43982(12) 0.0736(13) Uani 1 1 d . . . . .
O3 O 0.7984(14) 0.1632(4) 0.48271(17) 0.130(3) Uani 1 1 d . . . . .
C1 C 1.2618(8) 0.2205(3) 0.41714(16) 0.0482(14) Uani 1 1 d . . . . .
C2 C 1.3126(6) 0.2445(4) 0.36977(13) 0.0393(11) Uani 1 1 d . . . . .
C3 C 1.4471(8) 0.2027(4) 0.34813(17) 0.0491(14) Uani 1 1 d . . . . .
C4 C 1.4973(7) 0.2176(3) 0.30329(17) 0.0466(15) Uani 1 1 d . . . . .
C5 C 1.4110(7) 0.2774(3) 0.28007(16) 0.0456(14) Uani 1 1 d . . . . .
C6 C 1.2795(7) 0.3203(4) 0.30072(16) 0.0410(12) Uani 1 1 d . . . . .
C7 C 1.2253(7) 0.3048(3) 0.34578(15) 0.0392(12) Uani 1 1 d . . . . .
C8 C 0.9868(8) 0.4062(3) 0.34277(16) 0.0443(13) Uani 1 1 d . . . . .
C9 C 1.0530(7) 0.4802(4) 0.33639(16) 0.0452(14) Uani 1 1 d . . . . .
C10 C 0.9415(7) 0.5370(4) 0.31596(17) 0.0466(14) Uani 1 1 d . . . . .
C11 C 0.7711(9) 0.5164(4) 0.3022(2) 0.0584(17) Uani 1 1 d . . . . .
C12 C 0.7070(9) 0.4426(5) 0.3075(2) 0.069(2) Uani 1 1 d . . . . .
C13 C 0.8140(9) 0.3861(5) 0.3286(2) 0.0598(17) Uani 1 1 d . . . . .
C14 C 1.2397(8) 0.5013(5) 0.3496(3) 0.080(2) Uani 1 1 d . . . . .
H14A H 1.2366 0.5405 0.3738 0.121 Uiso 1 1 calc R U . . .
H14B H 1.3032 0.5221 0.3228 0.121 Uiso 1 1 calc R U . . .
H14C H 1.3026 0.4550 0.3607 0.121 Uiso 1 1 calc R U . . .
C15 C 1.0044(9) 0.6185(4) 0.3097(2) 0.0684(18) Uani 1 1 d . . . . .
H15A H 1.0400 0.6400 0.3395 0.103 Uiso 1 1 calc R U . . .
H15B H 0.9069 0.6497 0.2968 0.103 Uiso 1 1 calc R U . . .
H15C H 1.1077 0.6192 0.2889 0.103 Uiso 1 1 calc R U . . .
C21 C 1.0850(9) 0.4200(4) 0.5139(2) 0.0632(17) Uani 1 1 d . . . . .
C22 C 1.1609(13) 0.4866(5) 0.5323(4) 0.112(3) Uani 1 1 d . . . . .
H22 H 1.1059 0.5357 0.5277 0.157 Uiso 1 1 calc R U . . .
C23 C 1.3208(15) 0.4802(7) 0.5578(4) 0.115(3) Uani 1 1 d . . . . .
H23 H 1.3726 0.5248 0.5716 0.161 Uiso 1 1 calc R U . . .
C24 C 1.3999(15) 0.4103(8) 0.5625(3) 0.098(3) Uani 1 1 d . . . . .
C25 C 1.3161(11) 0.3471(6) 0.5445(3) 0.077(2) Uani 1 1 d . . . . .
C31 C 0.7746(16) 0.1192(7) 0.4447(3) 0.129(4) Uani 1 1 d . . . . .
H31A H 0.7614 0.0647 0.4536 0.193 Uiso 1 1 calc R U . . .
H31B H 0.8791 0.1249 0.4245 0.193 Uiso 1 1 calc R U . . .
H31C H 0.6661 0.1363 0.4285 0.193 Uiso 1 1 calc R U . . .
H1N H 1.056(8) 0.328(4) 0.391(2) 0.065(18) Uiso 1 1 d . . . . .
H3 H 1.499(7) 0.160(4) 0.366(2) 0.061(17) Uiso 1 1 d . . . . .
H4 H 1.592(8) 0.188(4) 0.287(2) 0.068(18) Uiso 1 1 d . . . . .
H5 H 1.446(6) 0.290(3) 0.2485(17) 0.032(12) Uiso 1 1 d . . . . .
H6 H 1.229(7) 0.361(4) 0.288(2) 0.052(17) Uiso 1 1 d . . . . .
H11 H 0.678(9) 0.555(5) 0.288(2) 0.09(2) Uiso 1 1 d . . . . .
H12 H 0.584(11) 0.424(5) 0.295(3) 0.11(3) Uiso 1 1 d . . . . .
H13 H 0.779(10) 0.335(5) 0.333(3) 0.09(2) Uiso 1 1 d . . . . .
H24 H 1.526(16) 0.398(7) 0.579(4) 0.15(4) Uiso 1 1 d . . . . .
H25 H 1.376(10) 0.291(5) 0.550(2) 0.08(2) Uiso 1 1 d . . . . .
H30 H 0.712(12) 0.173(6) 0.495(3) 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 O1 2.138(3) 2_756 ?
Mn1 O1 2.138(3) . ?
Mn1 O3 2.141(7) 2_756 ?
Mn1 O3 2.141(7) . ?
Mn1 N2 2.237(6) . ?
Mn1 N2 2.238(6) 2_756 ?
N1 C7 1.380(7) . ?
N1 C8 1.434(7) . ?
N2 C21 1.331(8) . ?
N2 C25 1.354(10) . ?
O1 C1 1.269(6) . ?
O2 C1 1.252(7) . ?
O3 C31 1.354(9) . ?
C1 C2 1.492(6) . ?
C2 C3 1.385(8) . ?
C2 C7 1.412(7) . ?
C3 C4 1.385(7) . ?
C4 C5 1.391(7) . ?
C5 C6 1.366(8) . ?
C6 C7 1.401(7) . ?
C8 C9 1.381(8) . ?
C8 C13 1.394(9) . ?
C9 C10 1.414(7) . ?
C9 C14 1.486(8) . ?
C10 C11 1.376(8) . ?
C10 C15 1.493(9) . ?
C11 C12 1.368(10) . ?
C12 C13 1.401(10) . ?
C21 C22 1.387(11) . ?
C21 C21 1.503(13) 2_756 ?
C22 C23 1.408(13) . ?
C23 C24 1.348(15) . ?
C24 C25 1.362(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 177.2(3) 2_756 . ?
O1 Mn1 O3 92.21(19) 2_756 2_756 ?
O1 Mn1 O3 85.89(18) . 2_756 ?
O1 Mn1 O3 85.90(18) 2_756 . ?
O1 Mn1 O3 92.21(19) . . ?
O3 Mn1 O3 95.3(6) 2_756 . ?
O1 Mn1 N2 88.59(17) 2_756 . ?
O1 Mn1 N2 93.66(18) . . ?
O3 Mn1 N2 96.0(3) 2_756 . ?
O3 Mn1 N2 167.6(3) . . ?
O1 Mn1 N2 93.67(18) 2_756 2_756 ?
O1 Mn1 N2 88.59(17) . 2_756 ?
O3 Mn1 N2 167.6(3) 2_756 2_756 ?
O3 Mn1 N2 96.0(3) . 2_756 ?
N2 Mn1 N2 73.3(3) . 2_756 ?
C7 N1 C8 124.6(4) . . ?
C21 N2 C25 118.7(7) . . ?
C21 N2 Mn1 117.1(4) . . ?
C25 N2 Mn1 123.7(5) . . ?
C1 O1 Mn1 132.5(3) . . ?
C31 O3 Mn1 131.4(7) . . ?
O2 C1 O1 123.2(5) . . ?
O2 C1 C2 119.2(5) . . ?
O1 C1 C2 117.6(5) . . ?
C3 C2 C7 119.3(4) . . ?
C3 C2 C1 117.4(5) . . ?
C7 C2 C1 123.2(4) . . ?
C4 C3 C2 121.9(5) . . ?
C3 C4 C5 118.3(5) . . ?
C6 C5 C4 121.1(5) . . ?
C5 C6 C7 121.1(5) . . ?
N1 C7 C6 120.2(5) . . ?
N1 C7 C2 121.5(4) . . ?
C6 C7 C2 118.2(5) . . ?
C9 C8 C13 121.2(6) . . ?
C9 C8 N1 120.2(5) . . ?
C13 C8 N1 118.6(6) . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 C14 121.6(6) . . ?
C10 C9 C14 119.2(6) . . ?
C11 C10 C9 119.0(6) . . ?
C11 C10 C15 119.7(6) . . ?
C9 C10 C15 121.3(5) . . ?
C12 C11 C10 121.9(6) . . ?
C11 C12 C13 119.9(6) . . ?
C8 C13 C12 118.8(7) . . ?
N2 C21 C22 120.8(7) . . ?
N2 C21 C21 115.7(4) . 2_756 ?
C22 C21 C21 123.5(5) . 2_756 ?
C21 C22 C23 118.9(9) . . ?
C24 C23 C22 119.5(10) . . ?
C23 C24 C25 118.5(10) . . ?
N2 C25 C24 123.4(10) . . ?

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
C22 H22 O3 0.95 2.66 3.385(13) 133.8 3_755
C31 H31C O2 0.98 2.36 3.200(13) 143.2 1_455
N1 H1N O1 0.86(7) 1.93(7) 2.661(6) 141(6) .
O3 H30 O2 0.76(8) 1.99(9) 2.592(7) 137(9) 2_756

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.047

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT090_compound5           
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.61 Note  

RESPONSE: This is most probably a false alert, the actual data / parameter
ratio is equal to 10 (greater than 8).
;
_vrf_PLAT987_compound5           
;
PROBLEM: The Flack x is >> 0- Do a BASF/TWIN Refinement.  
  
RESPONSE:  This is a false alert as the Flack parameter x=-0.003(11)
;
# end Validation Reply Form


####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1851700'
_audit_update_record             
;
2018-06-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H40 Mn N2 O8'
_chemical_formula_weight         707.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.73970(10)
_cell_length_b                   5.57860(10)
_cell_length_c                   33.21600(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.6190(10)
_cell_angle_gamma                90
_cell_volume                     1792.72(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    20467
_cell_measurement_theta_min      6.64
_cell_measurement_theta_max      71.99

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    3.438
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Crystalclear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20214
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         6.639
_diffrn_reflns_theta_max         64.976
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.895
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.882
_reflns_number_total             5744
_reflns_number_gt                5327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.923
_reflns_Friedel_fraction_full    0.865

_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       'Crystalclear, Rigaku MSC, 2005'
_computing_cell_refinement       'Crystalclear, Rigaku MSC, 2005'
_computing_data_reduction        'Crystalclear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXS (Sheldrick,2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver3.1'
_computing_publication_material  'publCIF, J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0336P)²] 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_abs_structure_details 
;
 Flack x determined using 2102 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5744
_refine_ls_number_parameters     534
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_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
Mn Mn 0.87077(5) 0.20862(10) 0.74829(2) 0.01994(14) Uani 1 1 d . . . . .
N1 N 0.6760(3) 0.1553(5) 0.78075(8) 0.0292(7) Uani 1 1 d . . . . .
C1 C 0.6415(5) 0.3200(10) 0.80529(16) 0.090(2) Uani 1 1 d . . . . .
H1 H 0.7053 0.4471 0.8117 0.108 Uiso 1 1 calc R U . . .
C2 C 0.5197(6) 0.3258(12) 0.82293(17) 0.099(2) Uani 1 1 d . . . . .
H2 H 0.5029 0.4520 0.8409 0.118 Uiso 1 1 calc R U . . .
C3 C 0.4279(5) 0.1572(9) 0.81476(14) 0.0565(13) Uani 1 1 d . . . . .
H3 H 0.3438 0.1566 0.8267 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4573(6) -0.0175(14) 0.78853(19) 0.110(3) Uani 1 1 d . . . . .
H4 H 0.3928 -0.1421 0.7812 0.132 Uiso 1 1 calc R U . . .
C5 C 0.5830(5) -0.0113(10) 0.77261(15) 0.088(2) Uani 1 1 d . . . . .
H5 H 0.6025 -0.1363 0.7547 0.105 Uiso 1 1 calc R U . . .
N2 N 1.0622(3) 0.2676(5) 0.71439(8) 0.0269(7) Uani 1 1 d . . . . .
C6 C 1.0916(4) 0.1083(7) 0.68669(12) 0.0373(10) Uani 1 1 d . . . . .
C7 C 1.2107(4) 0.1154(8) 0.66804(13) 0.0414(11) Uani 1 1 d . . . . .
C8 C 1.3043(4) 0.2919(8) 0.67743(13) 0.0415(11) Uani 1 1 d . . . . .
C9 C 1.2754(5) 0.4615(9) 0.70482(15) 0.0585(14) Uani 1 1 d . . . . .
C10 C 1.1540(4) 0.4444(8) 0.72251(13) 0.0494(12) Uani 1 1 d . . . . .
O11 O 0.7793(2) -0.0090(4) 0.69868(6) 0.0230(5) Uani 1 1 d . . . . .
O12 O 0.6384(2) 0.2502(4) 0.66347(6) 0.0306(6) Uani 1 1 d . . . . .
O13 O 1.3365(2) -0.1343(5) 0.51777(7) 0.0358(6) Uani 1 1 d . . . . .
C11 C 0.6949(3) 0.0509(6) 0.66781(9) 0.0196(7) Uani 1 1 d . . . . .
C12 C 0.6715(3) -0.1345(6) 0.63398(9) 0.0238(8) Uani 1 1 d . . . . .
C13 C 0.5269(3) -0.1153(8) 0.61046(10) 0.0429(10) Uani 1 1 d . . . . .
H13A H 0.4570 -0.1363 0.6292 0.064 Uiso 1 1 calc R U . . .
H13B H 0.5158 0.0427 0.5976 0.064 Uiso 1 1 calc R U . . .
H13C H 0.5155 -0.2402 0.5896 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7860(3) -0.1042(6) 0.60737(9) 0.0212(7) Uani 1 1 d . . . . .
C15 C 0.7886(4) 0.0993(6) 0.58199(10) 0.0249(8) Uani 1 1 d . . . . .
C16 C 0.8939(4) 0.1357(6) 0.55908(10) 0.0263(9) Uani 1 1 d . . . . .
C17 C 1.0053(3) -0.0281(6) 0.55960(9) 0.0221(8) Uani 1 1 d . . . . .
C18 C 1.1178(3) 0.0100(7) 0.53650(9) 0.0253(8) Uani 1 1 d . . . . .
C19 C 1.2235(3) -0.1503(6) 0.53840(10) 0.0266(8) Uani 1 1 d . . . . .
C20 C 1.2205(4) -0.3568(6) 0.56284(11) 0.0296(9) Uani 1 1 d . . . . .
C21 C 1.1151(4) -0.3969(6) 0.58526(11) 0.0304(9) Uani 1 1 d . . . . .
C22 C 1.0030(3) -0.2340(5) 0.58472(9) 0.0220(8) Uani 1 1 d . . . . .
C23 C 0.8923(3) -0.2668(7) 0.60796(9) 0.0233(8) Uani 1 1 d . . . . .
C24 C 1.3520(4) 0.0798(7) 0.49544(11) 0.0446(11) Uani 1 1 d . . . . .
H24A H 1.4363 0.0698 0.4821 0.067 Uiso 1 1 calc R U . . .
H24B H 1.2719 0.0997 0.4750 0.067 Uiso 1 1 calc R U . . .
H24C H 1.3583 0.2173 0.5139 0.067 Uiso 1 1 calc R U . . .
O31 O 0.9616(2) 0.4249(4) 0.79858(6) 0.0254(6) Uani 1 1 d . . . . .
O32 O 1.0968(2) 0.1592(4) 0.83381(7) 0.0369(7) Uani 1 1 d . . . . .
O33 O 1.8239(2) 0.5005(5) 0.98313(7) 0.0418(7) Uani 1 1 d . . . . .
C31 C 1.0444(3) 0.3612(6) 0.82965(9) 0.0216(8) Uani 1 1 d . . . . .
C32 C 1.0749(4) 0.5512(7) 0.86249(10) 0.0309(9) Uani 1 1 d . . . . .
C33 C 0.9507(4) 0.5750(10) 0.88602(11) 0.0770(18) Uani 1 1 d . . . . .
H33A H 0.8676 0.6048 0.8671 0.116 Uiso 1 1 calc R U . . .
H33B H 0.9390 0.4265 0.9010 0.116 Uiso 1 1 calc R U . . .
H33C H 0.9655 0.7091 0.9051 0.116 Uiso 1 1 calc R U . . .
C34 C 1.2080(3) 0.5045(6) 0.89015(9) 0.0237(8) Uani 1 1 d . . . . .
C35 C 1.3150(4) 0.6622(6) 0.89095(9) 0.0252(8) Uani 1 1 d . . . . .
C36 C 1.4422(3) 0.6252(6) 0.91546(9) 0.0218(7) Uani 1 1 d . . . . .
C37 C 1.5560(4) 0.7832(6) 0.91542(10) 0.0309(9) Uani 1 1 d . . . . .
C38 C 1.6775(4) 0.7359(8) 0.93825(10) 0.0333(9) Uani 1 1 d . . . . .
C39 C 1.6939(3) 0.5272(7) 0.96241(9) 0.0270(8) Uani 1 1 d . . . . .
C40 C 1.5872(3) 0.3725(7) 0.96408(9) 0.0254(8) Uani 1 1 d . . . . .
C41 C 1.4573(3) 0.4181(6) 0.94026(9) 0.0217(7) Uani 1 1 d . . . . .
C42 C 1.3445(3) 0.2618(6) 0.94018(10) 0.0266(9) Uani 1 1 d . . . . .
C43 C 1.2231(3) 0.3018(6) 0.91562(10) 0.0279(8) Uani 1 1 d . . . . .
C44 C 1.8490(3) 0.2893(8) 1.00661(11) 0.0498(12) Uani 1 1 d . . . . .
H44A H 1.9444 0.2908 1.0198 0.075 Uiso 1 1 calc R U . . .
H44B H 1.7850 0.2826 1.0273 0.075 Uiso 1 1 calc R U . . .
H44C H 1.8351 0.1486 0.9890 0.075 Uiso 1 1 calc R U . . .
O1W O 0.9778(3) -0.1062(5) 0.77474(7) 0.0321(6) Uani 1 1 d . . . . .
O2W O 0.7622(3) 0.5222(5) 0.72194(8) 0.0322(6) Uani 1 1 d . . . . .
H7 H 1.229(4) 0.018(7) 0.6500(10) 0.044(12) Uiso 1 1 d . . . . .
H8 H 1.381(3) 0.298(7) 0.6672(10) 0.045(13) Uiso 1 1 d . . . . .
H9 H 1.331(5) 0.586(10) 0.7171(15) 0.11(2) Uiso 1 1 d . . . . .
H10 H 1.131(3) 0.590(7) 0.7428(10) 0.056(12) Uiso 1 1 d . . . . .
H12 H 0.677(3) -0.286(6) 0.6467(8) 0.017(8) Uiso 1 1 d . . . . .
H15 H 0.713(3) 0.212(7) 0.5821(8) 0.034(9) Uiso 1 1 d . . . . .
H16 H 0.900(3) 0.274(6) 0.5445(8) 0.023(9) Uiso 1 1 d . . . . .
H18 H 1.117(3) 0.158(6) 0.5206(8) 0.024(9) Uiso 1 1 d . . . . .
H20 H 1.292(4) -0.461(8) 0.5620(11) 0.060(13) Uiso 1 1 d . . . . .
H21 H 1.115(3) -0.540(6) 0.6002(9) 0.031(10) Uiso 1 1 d . . . . .
H23 H 0.886(4) -0.388(7) 0.6237(10) 0.045(12) Uiso 1 1 d . . . . .
H32 H 1.092(3) 0.695(8) 0.8472(10) 0.053(12) Uiso 1 1 d . . . . .
H35 H 1.311(3) 0.808(5) 0.8754(7) 0.012(8) Uiso 1 1 d . . . . .
H37 H 1.547(3) 0.943(7) 0.8981(10) 0.052(11) Uiso 1 1 d . . . . .
H38 H 1.750(3) 0.821(6) 0.9382(9) 0.036(11) Uiso 1 1 d . . . . .
H40 H 1.593(3) 0.244(6) 0.9805(8) 0.021(9) Uiso 1 1 d . . . . .
H42 H 1.356(3) 0.120(7) 0.9555(9) 0.049(12) Uiso 1 1 d . . . . .
H43 H 1.150(3) 0.182(6) 0.9176(9) 0.032(9) Uiso 1 1 d . . . . .
H6A H 1.027(3) -0.030(7) 0.6839(10) 0.044(11) Uiso 1 1 d . . . . .
H1WA H 1.030(4) -0.041(9) 0.7966(12) 0.070(15) Uiso 1 1 d . . . . .
H1WB H 0.953(3) -0.274(8) 0.7836(10) 0.049(11) Uiso 1 1 d . . . . .
H2WA H 0.710(4) 0.465(8) 0.7035(12) 0.054(14) Uiso 1 1 d . . . . .
H2WB H 0.770(4) 0.697(11) 0.7136(14) 0.100(17) 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
Mn O11 2.155(2) . ?
Mn O31 2.165(2) . ?
Mn O2W 2.175(3) . ?
Mn O1W 2.175(2) . ?
Mn N1 2.307(3) . ?
Mn N2 2.310(3) . ?
N1 C1 1.297(5) . ?
N1 C5 1.304(5) . ?
C1 C2 1.383(6) . ?
C2 C3 1.304(7) . ?
C3 C4 1.360(7) . ?
C4 C5 1.389(6) . ?
N2 C6 1.334(4) . ?
N2 C10 1.338(4) . ?
C6 C7 1.377(5) . ?
C7 C8 1.354(5) . ?
C8 C9 1.364(6) . ?
C9 C10 1.383(5) . ?
O11 C11 1.282(4) . ?
O12 C11 1.242(4) . ?
O13 C19 1.365(4) . ?
O13 C24 1.423(4) . ?
C11 C12 1.525(4) . ?
C12 C14 1.510(4) . ?
C12 C13 1.534(4) . ?
C14 C23 1.375(5) . ?
C14 C15 1.416(4) . ?
C15 C16 1.360(5) . ?
C16 C17 1.418(4) . ?
C17 C22 1.421(4) . ?
C17 C18 1.424(4) . ?
C18 C19 1.360(4) . ?
C19 C20 1.411(5) . ?
C20 C21 1.355(5) . ?
C21 C22 1.419(4) . ?
C22 C23 1.408(4) . ?
O31 C31 1.284(3) . ?
O32 C31 1.238(4) . ?
O33 C39 1.378(3) . ?
O33 C44 1.419(5) . ?
C31 C32 1.525(5) . ?
C32 C33 1.520(5) . ?
C32 C34 1.522(4) . ?
C34 C35 1.362(5) . ?
C34 C43 1.410(5) . ?
C35 C36 1.417(4) . ?
C36 C37 1.417(4) . ?
C36 C41 1.417(4) . ?
C37 C38 1.356(4) . ?
C38 C39 1.413(5) . ?
C39 C40 1.357(5) . ?
C40 C41 1.435(4) . ?
C41 C42 1.402(4) . ?
C42 C43 1.375(4) . ?

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
O11 Mn O31 179.39(9) . . ?
O11 Mn O2W 90.36(9) . . ?
O31 Mn O2W 89.93(9) . . ?
O11 Mn O1W 89.47(9) . . ?
O31 Mn O1W 90.24(9) . . ?
O2W Mn O1W 179.55(12) . . ?
O11 Mn N1 89.71(9) . . ?
O31 Mn N1 89.79(9) . . ?
O2W Mn N1 84.48(10) . . ?
O1W Mn N1 95.11(10) . . ?
O11 Mn N2 89.61(9) . . ?
O31 Mn N2 90.90(9) . . ?
O2W Mn N2 94.11(10) . . ?
O1W Mn N2 86.31(10) . . ?
N1 Mn N2 178.43(10) . . ?
C1 N1 C5 114.3(4) . . ?
C1 N1 Mn 119.2(3) . . ?
C5 N1 Mn 125.7(3) . . ?
N1 C1 C2 125.4(5) . . ?
C3 C2 C1 119.7(5) . . ?
C2 C3 C4 117.4(5) . . ?
C3 C4 C5 119.1(5) . . ?
N1 C5 C4 124.1(5) . . ?
C6 N2 C10 116.0(3) . . ?
C6 N2 Mn 119.4(2) . . ?
C10 N2 Mn 124.4(2) . . ?
N2 C6 C7 123.4(4) . . ?
C8 C7 C6 119.8(4) . . ?
C7 C8 C9 118.2(4) . . ?
C8 C9 C10 119.2(4) . . ?
N2 C10 C9 123.3(4) . . ?
C11 O11 Mn 129.4(2) . . ?
C19 O13 C24 117.2(3) . . ?
O12 C11 O11 124.1(3) . . ?
O12 C11 C12 119.7(3) . . ?
O11 C11 C12 116.1(3) . . ?
C14 C12 C11 107.3(3) . . ?
C14 C12 C13 113.0(3) . . ?
C11 C12 C13 112.2(3) . . ?
C23 C14 C15 118.2(3) . . ?
C23 C14 C12 121.6(3) . . ?
C15 C14 C12 120.2(3) . . ?
C16 C15 C14 121.3(3) . . ?
C15 C16 C17 121.5(3) . . ?
C16 C17 C22 117.6(3) . . ?
C16 C17 C18 122.2(3) . . ?
C22 C17 C18 120.2(3) . . ?
C19 C18 C17 120.1(3) . . ?
C18 C19 O13 125.7(3) . . ?
C18 C19 C20 119.9(3) . . ?
O13 C19 C20 114.4(3) . . ?
C21 C20 C19 121.2(3) . . ?
C20 C21 C22 121.2(4) . . ?
C23 C22 C21 123.1(3) . . ?
C23 C22 C17 119.5(3) . . ?
C21 C22 C17 117.4(3) . . ?
C14 C23 C22 121.9(3) . . ?
C31 O31 Mn 128.9(2) . . ?
C39 O33 C44 117.1(3) . . ?
O32 C31 O31 123.6(3) . . ?
O32 C31 C32 120.6(3) . . ?
O31 C31 C32 115.8(3) . . ?
C33 C32 C34 112.2(3) . . ?
C33 C32 C31 109.1(3) . . ?
C34 C32 C31 113.3(3) . . ?
C35 C34 C43 118.7(3) . . ?
C35 C34 C32 119.8(3) . . ?
C43 C34 C32 121.5(3) . . ?
C34 C35 C36 122.2(3) . . ?
C37 C36 C41 118.6(3) . . ?
C37 C36 C35 122.8(3) . . ?
C41 C36 C35 118.6(3) . . ?
C38 C37 C36 120.7(3) . . ?
C37 C38 C39 120.8(4) . . ?
C40 C39 O33 125.1(3) . . ?
C40 C39 C38 120.7(3) . . ?
O33 C39 C38 114.2(3) . . ?
C39 C40 C41 119.7(3) . . ?
C42 C41 C36 118.5(3) . . ?
C42 C41 C40 122.1(3) . . ?
C36 C41 C40 119.4(3) . . ?
C43 C42 C41 121.4(3) . . ?
C42 C43 C34 120.6(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
C1 H1 O31 0.95 2.59 3.205(5) 123.1 .
C10 H10 O1W 1.10(4) 2.57(4) 3.595(5) 156(2) 1_565
C32 H32 O32 0.97(4) 2.63(4) 3.536(5) 155(3) 1_565
C6 H6A O11 0.99(4) 2.52(3) 3.181(5) 124(3) .
O1W H1WA O32 0.91(4) 1.74(5) 2.619(3) 162(4) .
O1W H1WB O31 1.02(5) 1.75(5) 2.743(3) 164(3) 1_545
O2W H2WA O12 0.81(4) 1.87(4) 2.644(3) 160(4) .
O2W H2WB O11 1.02(6) 1.72(6) 2.737(3) 178(4) 1_565

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.055

_shelxl_version_number           2014/6

# start Validation Reply Form

_vrf_PLAT910_compound1           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
  
RESPONSE:  This is probably due to instrument limitations.
;

# end Validation Reply Form

