# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_iPrBDIMnH
_database_code_depnum_ccdc_archive 'CCDC 1851177'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C58 H84 Mn2 N4'
_chemical_formula_sum            'C58 H84 Mn2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         947.17

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.1097(13)
_cell_length_b                   14.3190(13)
_cell_length_c                   14.2262(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.8865(14)
_cell_angle_gamma                90
_cell_volume                     2667.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5267
_cell_measurement_theta_min      2.2436
_cell_measurement_theta_max      25.2297
_cell_measurement_temperature    123.00(10)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow-green'
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.171
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020

_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      123.00(10)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX Diffractometer'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            21914
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             4892
_reflns_number_gt                3997
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1452
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         4892
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0906P)²+0.3857P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   'geom, difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker Instrument Service v2015.5.1.3'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2014.11-0 (Bruker-AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.54930(3) 0.05927(2) 0.95370(3) 0.02156(15) Uani d . . . 1 . .
N N1 0.58073(15) 0.04583(14) 0.82223(15) 0.0243(5) Uani d . . . 1 . .
N N2 0.61154(14) 0.19425(14) 0.97935(15) 0.0233(5) Uani d . . . 1 . .
C C1 0.6010(2) 0.1075(2) 0.6694(2) 0.0382(7) Uani d . . . 1 . .
H H1A 0.6587 0.0662 0.6765 0.057 Uiso calc U . R 1 . .
H H1B 0.612 0.1683 0.6436 0.057 Uiso calc U . R 1 . .
H H1C 0.5379 0.0796 0.6219 0.057 Uiso calc U . R 1 . .
C C2 0.59244(18) 0.12014(18) 0.77160(19) 0.0277(6) Uani d . . . 1 . .
C C3 0.60111(19) 0.21191(18) 0.80677(19) 0.0285(6) Uani d . . . 1 . .
H H3 0.593 0.2587 0.757 0.034 Uiso calc U . R 1 . .
C C4 0.62011(18) 0.24524(17) 0.90511(19) 0.0264(6) Uani d . . . 1 . .
C C5 0.6584(2) 0.34522(18) 0.9233(2) 0.0367(7) Uani d . . . 1 . .
H H5A 0.6106 0.3832 0.9423 0.055 Uiso calc U . R 1 . .
H H5B 0.6634 0.3704 0.8613 0.055 Uiso calc U . R 1 . .
H H5C 0.7258 0.3466 0.9781 0.055 Uiso calc U . R 1 . .
C C6 0.5879(2) -0.04458(18) 0.78039(19) 0.0279(6) Uani d . . . 1 . .
C C7 0.6826(2) -0.0909(2) 0.8146(2) 0.0370(7) Uani d . . . 1 . .
C C8 0.6887(2) -0.1770(2) 0.7720(2) 0.0459(8) Uani d . . . 1 . .
H H8 0.7525 -0.2086 0.7937 0.055 Uiso calc U . R 1 . .
C C9 0.6046(2) -0.2176(2) 0.6990(2) 0.0433(7) Uani d . . . 1 . .
H H9 0.6105 -0.2766 0.6713 0.052 Uiso calc U . R 1 . .
C C10 0.5118(2) -0.1718(2) 0.6666(2) 0.0402(7) Uani d . . . 1 . .
H H10 0.4539 -0.2004 0.6172 0.048 Uiso calc U . R 1 . .
C C11 0.5014(2) -0.08405(19) 0.7052(2) 0.0315(6) Uani d . . . 1 . .
C C12 0.3999(2) -0.0332(2) 0.6633(2) 0.0338(6) Uani d . . . 1 . .
H H12 0.4117 0.033 0.6872 0.041 Uiso calc U . R 1 . .
C C13 0.3542(2) -0.0322(2) 0.5474(2) 0.0432(7) Uani d . . . 1 . .
H H13A 0.4027 -0.0032 0.5217 0.065 Uiso calc U . R 1 . .
H H13B 0.2904 0.0036 0.5241 0.065 Uiso calc U . R 1 . .
H H13C 0.3402 -0.0964 0.522 0.065 Uiso calc U . R 1 . .
C C14 0.3241(2) -0.0764(2) 0.7037(2) 0.0425(7) Uani d . . . 1 . .
H H14A 0.3118 -0.1417 0.6818 0.064 Uiso calc U . R 1 . .
H H14B 0.2596 -0.0417 0.6774 0.064 Uiso calc U . R 1 . .
H H14C 0.352 -0.0736 0.7779 0.064 Uiso calc U . R 1 . .
C C15 0.7776(2) -0.0489(2) 0.8949(3) 0.0529(9) Uani d . . . 1 . .
H H15 0.7555 0.0064 0.9245 0.063 Uiso calc U . R 1 . .
C C16 0.8525(3) -0.0144(3) 0.8484(3) 0.0827(14) Uani d . . . 1 . .
H H16A 0.8801 -0.0679 0.8239 0.124 Uiso calc U . R 1 . .
H H16B 0.9085 0.0193 0.8997 0.124 Uiso calc U . R 1 . .
H H16C 0.8171 0.0275 0.7917 0.124 Uiso calc U . R 1 . .
C C17 0.8310(3) -0.1155(3) 0.9803(3) 0.0823(14) Uani d . . . 1 . .
H H17A 0.783 -0.1367 1.0109 0.123 Uiso calc U . R 1 . .
H H17B 0.8888 -0.0837 1.0316 0.123 Uiso calc U . R 1 . .
H H17C 0.856 -0.1695 0.9539 0.123 Uiso calc U . R 1 . .
C C18 0.65450(19) 0.23562(17) 1.07958(19) 0.0259(5) Uani d . . . 1 . .
C C19 0.75624(19) 0.21547(18) 1.1406(2) 0.0309(6) Uani d . . . 1 . .
C C20 0.8004(2) 0.26197(19) 1.2322(2) 0.0357(7) Uani d . . . 1 . .
H H20 0.8704 0.2516 1.2724 0.043 Uiso calc U . R 1 . .
C C21 0.7445(2) 0.3229(2) 1.2656(2) 0.0388(7) Uani d . . . 1 . .
H H21 0.7755 0.3535 1.3289 0.047 Uiso calc U . R 1 . .
C C22 0.6431(2) 0.33946(19) 1.2070(2) 0.0377(7) Uani d . . . 1 . .
H H22 0.6045 0.3802 1.2317 0.045 Uiso calc U . R 1 . .
C C23 0.5965(2) 0.29789(19) 1.1129(2) 0.0315(6) Uani d . . . 1 . .
C C24 0.4869(2) 0.3225(2) 1.0453(2) 0.0368(7) Uani d . . . 1 . .
H H24 0.4845 0.3281 0.9744 0.044 Uiso calc U . R 1 . .
C C25 0.4134(2) 0.2463(2) 1.0459(3) 0.0510(8) Uani d . . . 1 . .
H H25A 0.4346 0.1872 1.0249 0.076 Uiso calc U . R 1 . .
H H25B 0.3446 0.2625 0.9988 0.076 Uiso calc U . R 1 . .
H H25C 0.4132 0.2396 1.1144 0.076 Uiso calc U . R 1 . .
C C26 0.4497(3) 0.4158(2) 1.0727(3) 0.0616(10) Uani d . . . 1 . .
H H26A 0.3859 0.4342 1.0182 0.092 Uiso calc U . R 1 . .
H H26B 0.5016 0.464 1.0813 0.092 Uiso calc U . R 1 . .
H H26C 0.4379 0.4087 1.136 0.092 Uiso calc U . R 1 . .
C C27 0.8192(2) 0.1461(2) 1.1059(2) 0.0423(7) Uani d . . . 1 . .
H H27 0.7703 0.1035 1.0551 0.051 Uiso calc U . R 1 . .
C C28 0.8814(3) 0.1949(3) 1.0545(3) 0.0684(12) Uani d . . . 1 . .
H H28A 0.9252 0.242 1.1003 0.103 Uiso calc U . R 1 . .
H H28B 0.8355 0.2254 0.9926 0.103 Uiso calc U . R 1 . .
H H28C 0.9239 0.1492 1.0372 0.103 Uiso calc U . R 1 . .
C C29 0.8884(3) 0.0865(2) 1.1917(3) 0.0556(9) Uani d . . . 1 . .
H H29A 0.9216 0.0392 1.1647 0.083 Uiso calc U . R 1 . .
H H29B 0.848 0.0557 1.2257 0.083 Uiso calc U . R 1 . .
H H29C 0.9406 0.126 1.2404 0.083 Uiso calc U . R 1 . .
H H1 0.5861(19) -0.0266(18) 1.0523(19) 0.028(7) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N1 . 2.086(2) ?
Mn1 N2 . 2.098(2) ?
Mn1 Mn1 3_657 2.8138(7) ?
Mn1 H1 . 1.79(2) ?
N1 C2 . 1.329(3) ?
N1 C6 . 1.444(3) ?
N2 C4 . 1.326(3) ?
N2 C18 . 1.452(3) ?
C1 C2 . 1.515(4) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.395(4) ?
C3 C4 . 1.406(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.518(3) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C7 . 1.405(4) ?
C6 C11 . 1.408(4) ?
C7 C8 . 1.391(4) ?
C7 C15 . 1.524(4) ?
C8 C9 . 1.381(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.381(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.400(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.517(4) ?
C12 C14 . 1.521(4) ?
C12 C13 . 1.531(4) ?
C12 H12 . 1.0 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C17 . 1.507(5) ?
C15 C16 . 1.523(6) ?
C15 H15 . 1.0 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C19 . 1.403(4) ?
C18 C23 . 1.406(4) ?
C19 C20 . 1.387(4) ?
C19 C27 . 1.532(4) ?
C20 C21 . 1.374(4) ?
C20 H20 . 0.95 ?
C21 C22 . 1.381(4) ?
C21 H21 . 0.95 ?
C22 C23 . 1.387(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.527(4) ?
C24 C25 . 1.508(4) ?
C24 C26 . 1.539(4) ?
C24 H24 . 1.0 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.507(5) ?
C27 C29 . 1.512(4) ?
C27 H27 . 1.0 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Mn1 N2 . . 91.48(8) ?
N1 Mn1 Mn1 . 3_657 132.19(6) ?
N2 Mn1 Mn1 . 3_657 136.24(6) ?
N1 Mn1 H1 . . 122.8(8) ?
N2 Mn1 H1 . . 121.1(8) ?
Mn1 Mn1 H1 3_657 . 43.0(8) ?
C2 N1 C6 . . 116.9(2) ?
C2 N1 Mn1 . . 121.52(17) ?
C6 N1 Mn1 . . 121.57(16) ?
C4 N2 C18 . . 115.4(2) ?
C4 N2 Mn1 . . 121.69(16) ?
C18 N2 Mn1 . . 122.77(15) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 124.9(2) ?
N1 C2 C1 . . 119.7(2) ?
C3 C2 C1 . . 115.4(2) ?
C2 C3 C4 . . 129.4(2) ?
C2 C3 H3 . . 115.3 ?
C4 C3 H3 . . 115.3 ?
N2 C4 C3 . . 124.4(2) ?
N2 C4 C5 . . 121.0(2) ?
C3 C4 C5 . . 114.4(2) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 C11 . . 121.1(2) ?
C7 C6 N1 . . 118.9(2) ?
C11 C6 N1 . . 119.9(2) ?
C8 C7 C6 . . 118.2(3) ?
C8 C7 C15 . . 119.7(3) ?
C6 C7 C15 . . 122.1(2) ?
C9 C8 C7 . . 121.7(3) ?
C9 C8 H8 . . 119.2 ?
C7 C8 H8 . . 119.2 ?
C10 C9 C8 . . 119.6(3) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
C9 C10 C11 . . 121.4(3) ?
C9 C10 H10 . . 119.3 ?
C11 C10 H10 . . 119.3 ?
C10 C11 C6 . . 118.0(3) ?
C10 C11 C12 . . 119.9(2) ?
C6 C11 C12 . . 122.0(2) ?
C11 C12 C14 . . 110.5(2) ?
C11 C12 C13 . . 112.6(2) ?
C14 C12 C13 . . 109.7(2) ?
C11 C12 H12 . . 107.9 ?
C14 C12 H12 . . 107.9 ?
C13 C12 H12 . . 107.9 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
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 ?
C17 C15 C16 . . 109.6(3) ?
C17 C15 C7 . . 113.0(3) ?
C16 C15 C7 . . 111.2(3) ?
C17 C15 H15 . . 107.6 ?
C16 C15 H15 . . 107.6 ?
C7 C15 H15 . . 107.6 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 C23 . . 120.8(2) ?
C19 C18 N2 . . 118.7(2) ?
C23 C18 N2 . . 120.5(2) ?
C20 C19 C18 . . 118.7(2) ?
C20 C19 C27 . . 120.2(2) ?
C18 C19 C27 . . 121.1(2) ?
C21 C20 C19 . . 121.0(3) ?
C21 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
C20 C21 C22 . . 120.0(3) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C21 C22 C23 . . 121.3(3) ?
C21 C22 H22 . . 119.3 ?
C23 C22 H22 . . 119.3 ?
C22 C23 C18 . . 118.2(2) ?
C22 C23 C24 . . 120.9(2) ?
C18 C23 C24 . . 120.9(2) ?
C25 C24 C23 . . 111.5(2) ?
C25 C24 C26 . . 109.1(3) ?
C23 C24 C26 . . 113.7(2) ?
C25 C24 H24 . . 107.4 ?
C23 C24 H24 . . 107.4 ?
C26 C24 H24 . . 107.4 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 C29 . . 109.6(3) ?
C28 C27 C19 . . 111.6(3) ?
C29 C27 C19 . . 112.5(3) ?
C28 C27 H27 . . 107.6 ?
C29 C27 H27 . . 107.6 ?
C19 C27 H27 . . 107.6 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 C3 . . . . -171.3(2) ?
Mn1 N1 C2 C3 . . . . 10.4(3) ?
C6 N1 C2 C1 . . . . 6.5(3) ?
Mn1 N1 C2 C1 . . . . -171.83(18) ?
N1 C2 C3 C4 . . . . 14.2(4) ?
C1 C2 C3 C4 . . . . -163.7(3) ?
C18 N2 C4 C3 . . . . 167.8(2) ?
Mn1 N2 C4 C3 . . . . -8.1(3) ?
C18 N2 C4 C5 . . . . -8.5(3) ?
Mn1 N2 C4 C5 . . . . 175.67(18) ?
C2 C3 C4 N2 . . . . -15.5(4) ?
C2 C3 C4 C5 . . . . 161.0(3) ?
C2 N1 C6 C7 . . . . 93.9(3) ?
Mn1 N1 C6 C7 . . . . -87.8(3) ?
C2 N1 C6 C11 . . . . -84.9(3) ?
Mn1 N1 C6 C11 . . . . 93.4(3) ?
C11 C6 C7 C8 . . . . 0.2(4) ?
N1 C6 C7 C8 . . . . -178.6(3) ?
C11 C6 C7 C15 . . . . 179.1(3) ?
N1 C6 C7 C15 . . . . 0.3(4) ?
C6 C7 C8 C9 . . . . -0.9(5) ?
C15 C7 C8 C9 . . . . -179.9(3) ?
C7 C8 C9 C10 . . . . 0.4(5) ?
C8 C9 C10 C11 . . . . 1.0(5) ?
C9 C10 C11 C6 . . . . -1.7(4) ?
C9 C10 C11 C12 . . . . 176.3(3) ?
C7 C6 C11 C10 . . . . 1.1(4) ?
N1 C6 C11 C10 . . . . 179.9(2) ?
C7 C6 C11 C12 . . . . -176.9(3) ?
N1 C6 C11 C12 . . . . 1.9(4) ?
C10 C11 C12 C14 . . . . 75.7(3) ?
C6 C11 C12 C14 . . . . -106.3(3) ?
C10 C11 C12 C13 . . . . -47.4(4) ?
C6 C11 C12 C13 . . . . 130.6(3) ?
C8 C7 C15 C17 . . . . -51.6(4) ?
C6 C7 C15 C17 . . . . 129.4(3) ?
C8 C7 C15 C16 . . . . 72.2(4) ?
C6 C7 C15 C16 . . . . -106.8(4) ?
C4 N2 C18 C19 . . . . -91.7(3) ?
Mn1 N2 C18 C19 . . . . 84.1(3) ?
C4 N2 C18 C23 . . . . 85.5(3) ?
Mn1 N2 C18 C23 . . . . -98.7(2) ?
C23 C18 C19 C20 . . . . -3.4(4) ?
N2 C18 C19 C20 . . . . 173.8(2) ?
C23 C18 C19 C27 . . . . 178.7(3) ?
N2 C18 C19 C27 . . . . -4.1(4) ?
C18 C19 C20 C21 . . . . 3.5(4) ?
C27 C19 C20 C21 . . . . -178.6(3) ?
C19 C20 C21 C22 . . . . -0.9(4) ?
C20 C21 C22 C23 . . . . -1.9(5) ?
C21 C22 C23 C18 . . . . 2.0(4) ?
C21 C22 C23 C24 . . . . -175.3(3) ?
C19 C18 C23 C22 . . . . 0.7(4) ?
N2 C18 C23 C22 . . . . -176.4(2) ?
C19 C18 C23 C24 . . . . 178.0(2) ?
N2 C18 C23 C24 . . . . 0.8(4) ?
C22 C23 C24 C25 . . . . -104.2(3) ?
C18 C23 C24 C25 . . . . 78.6(3) ?
C22 C23 C24 C26 . . . . 19.7(4) ?
C18 C23 C24 C26 . . . . -157.5(3) ?
C20 C19 C27 C28 . . . . -83.5(3) ?
C18 C19 C27 C28 . . . . 94.4(3) ?
C20 C19 C27 C29 . . . . 40.3(4) ?
C18 C19 C27 C29 . . . . -141.8(3) ?


# start Validation Reply Form
_vrf_PLAT094_iPrBDIMnH           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.93 Report
RESPONSE: Largest residual density peaks within 1 Angstrom of metal center.
;
_vrf_PLAT220_iPrBDIMnH           
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.2 Ratio 
RESPONSE: Large carbon Ueq(max) in outer shell isopropyl carbons.
;
_vrf_PLAT222_iPrBDIMnH           
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.4 Ratio 
RESPONSE: Large hydrogen Ueq(max) calculated as riding atoms on outer shell 
isopropyl carbons.
;
# 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_Tufan_5_228_BDIMnR
_database_code_depnum_ccdc_archive 'CCDC 1851178'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C41 H58 Mn N2'
_chemical_formula_sum            'C41 H58 Mn N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         633.83

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.443(6)
_cell_length_b                   13.455(6)
_cell_length_c                   22.132(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.382(5)
_cell_angle_gamma                90
_cell_volume                     3619.(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4445
_cell_measurement_theta_min      2.2581
_cell_measurement_theta_max      24.4926
_cell_measurement_temperature    123.00(10)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.759
_exptl_crystal_size_mid          0.502
_exptl_crystal_size_min          0.092
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372

_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      123.00(10)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX Diffractometer'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            28947
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_full        25.61
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             6784
_reflns_number_gt                4293
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.2102
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         6784
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1218P)²+0.3292P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker Instrument Service v2015.5.1.3'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2014.11-0 (Bruker-AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.27748(4) 0.28677(4) 0.41130(2) 0.0384(2) Uani d . . . 1 . .
N N1 0.1983(2) 0.3409(2) 0.32699(12) 0.0333(6) Uani d . . . 1 . .
N N2 0.1639(2) 0.1746(2) 0.40534(13) 0.0340(6) Uani d . . . 1 . .
C C1 0.0515(3) 0.3608(3) 0.23538(17) 0.0427(9) Uani d . . . 1 . .
H H1A 0.031 0.4283 0.2453 0.064 Uiso calc U . R 1 . .
H H1B -0.0145 0.3247 0.2146 0.064 Uiso calc U . R 1 . .
H H1C 0.1037 0.3642 0.208 0.064 Uiso calc U . R 1 . .
C C2 0.1039(3) 0.3076(2) 0.29403(15) 0.0334(8) Uani d . . . 1 . .
C C3 0.0468(3) 0.2262(2) 0.31023(16) 0.0358(8) Uani d . . . 1 . .
H H3 -0.0204 0.2112 0.2822 0.043 Uiso calc U . R 1 . .
C C4 0.0736(3) 0.1634(2) 0.36137(15) 0.0344(8) Uani d . . . 1 . .
C C5 -0.0032(3) 0.0805(3) 0.36597(18) 0.0429(9) Uani d . . . 1 . .
H H5A 0.0366 0.0172 0.3689 0.064 Uiso calc U . R 1 . .
H H5B -0.0631 0.08 0.3291 0.064 Uiso calc U . R 1 . .
H H5C -0.0337 0.0896 0.4029 0.064 Uiso calc U . R 1 . .
C C6 0.2510(3) 0.4238(2) 0.30518(15) 0.0343(8) Uani d . . . 1 . .
C C7 0.2346(3) 0.5192(3) 0.32612(17) 0.0399(8) Uani d . . . 1 . .
C C8 0.2906(3) 0.5973(3) 0.30675(19) 0.0464(9) Uani d . . . 1 . .
H H8 0.281 0.6627 0.3209 0.056 Uiso calc U . R 1 . .
C C9 0.3605(3) 0.5815(3) 0.2669(2) 0.0525(11) Uani d . . . 1 . .
H H9 0.3977 0.6361 0.2534 0.063 Uiso calc U . R 1 . .
C C10 0.3765(3) 0.4879(3) 0.24672(18) 0.0458(9) Uani d . . . 1 . .
H H10 0.4254 0.4784 0.2196 0.055 Uiso calc U . R 1 . .
C C11 0.3230(3) 0.4064(3) 0.26492(16) 0.0399(8) Uani d . . . 1 . .
C C12 0.1582(3) 0.5379(3) 0.36973(17) 0.0438(9) Uani d . . . 1 . .
H H12 0.1231 0.4733 0.3767 0.053 Uiso calc U . R 1 . .
C C13 0.0672(4) 0.6103(3) 0.3414(2) 0.0554(11) Uani d . . . 1 . .
H H13A 0.0992 0.6758 0.3372 0.083 Uiso calc U . R 1 . .
H H13B 0.0143 0.6155 0.3683 0.083 Uiso calc U . R 1 . .
H H13C 0.0296 0.5861 0.3006 0.083 Uiso calc U . R 1 . .
C C14 0.2185(4) 0.5768(4) 0.4320(2) 0.0653(13) Uani d . . . 1 . .
H H14A 0.2762 0.5297 0.4505 0.098 Uiso calc U . R 1 . .
H H14B 0.1665 0.5847 0.4592 0.098 Uiso calc U . R 1 . .
H H14C 0.2518 0.6413 0.4265 0.098 Uiso calc U . R 1 . .
C C15 0.3427(3) 0.3013(3) 0.24443(17) 0.0424(9) Uani d . . . 1 . .
H H15 0.2702 0.2662 0.2353 0.051 Uiso calc U . R 1 . .
C C16 0.4185(4) 0.2443(3) 0.29551(19) 0.0495(10) Uani d . . . 1 . .
H H16A 0.491 0.2763 0.3049 0.074 Uiso calc U . R 1 . .
H H16B 0.4262 0.1758 0.282 0.074 Uiso calc U . R 1 . .
H H16C 0.3875 0.2439 0.3326 0.074 Uiso calc U . R 1 . .
C C17 0.3898(4) 0.2960(3) 0.18681(19) 0.0553(11) Uani d . . . 1 . .
H H17A 0.3456 0.3374 0.1543 0.083 Uiso calc U . R 1 . .
H H17B 0.3883 0.227 0.1725 0.083 Uiso calc U . R 1 . .
H H17C 0.4659 0.3201 0.1963 0.083 Uiso calc U . R 1 . .
C C18 0.1864(3) 0.1076(2) 0.45692(15) 0.0329(8) Uani d . . . 1 . .
C C19 0.1449(3) 0.1279(2) 0.50916(15) 0.0341(8) Uani d . . . 1 . .
C C20 0.1802(3) 0.0697(3) 0.56174(17) 0.0387(8) Uani d . . . 1 . .
H H20 0.1532 0.0829 0.598 0.046 Uiso calc U . R 1 . .
C C21 0.2532(3) -0.0061(3) 0.56170(17) 0.0444(9) Uani d . . . 1 . .
H H21 0.2783 -0.0442 0.5982 0.053 Uiso calc U . R 1 . .
C C22 0.2904(3) -0.0275(3) 0.50905(18) 0.0417(9) Uani d . . . 1 . .
H H22 0.3398 -0.0814 0.5093 0.05 Uiso calc U . R 1 . .
C C23 0.2575(3) 0.0279(3) 0.45554(16) 0.0372(8) Uani d . . . 1 . .
C C24 0.0647(3) 0.2117(3) 0.50954(17) 0.0382(8) Uani d . . . 1 . .
H H24 0.0325 0.2296 0.4655 0.046 Uiso calc U . R 1 . .
C C25 -0.0302(3) 0.1818(3) 0.53954(19) 0.0490(10) Uani d . . . 1 . .
H H25A -0.0632 0.1198 0.5209 0.074 Uiso calc U . R 1 . .
H H25B -0.0859 0.2344 0.533 0.074 Uiso calc U . R 1 . .
H H25C -0.0024 0.1718 0.584 0.074 Uiso calc U . R 1 . .
C C26 0.1220(4) 0.3036(3) 0.5411(2) 0.0553(11) Uani d . . . 1 . .
H H26A 0.1538 0.2885 0.5846 0.083 Uiso calc U . R 1 . .
H H26B 0.0685 0.3577 0.5387 0.083 Uiso calc U . R 1 . .
H H26C 0.1806 0.3238 0.5203 0.083 Uiso calc U . R 1 . .
C C27 0.2985(3) 0.0007(3) 0.39759(17) 0.0443(9) Uani d . . . 1 . .
H H27 0.258 0.043 0.363 0.053 Uiso calc U . R 1 . .
C C28 0.2731(4) -0.1074(3) 0.3797(2) 0.0619(12) Uani d . . . 1 . .
H H28A 0.3127 -0.1508 0.4126 0.093 Uiso calc U . R 1 . .
H H28B 0.2964 -0.1219 0.3411 0.093 Uiso calc U . R 1 . .
H H28C 0.1938 -0.119 0.374 0.093 Uiso calc U . R 1 . .
C C29 0.4202(3) 0.0229(3) 0.4055(2) 0.0565(11) Uani d . . . 1 . .
H H29A 0.4335 0.0935 0.4153 0.085 Uiso calc U . R 1 . .
H H29B 0.4437 0.0073 0.367 0.085 Uiso calc U . R 1 . .
H H29C 0.4622 -0.0176 0.4392 0.085 Uiso calc U . R 1 . .
C C30 0.4117(3) 0.3334(3) 0.48100(18) 0.0513(10) Uani d . . . 1 . .
H H30 0.39 0.398 0.4973 0.062 Uiso calc U . R 1 . .
C C31 0.4389(4) 0.2630(4) 0.5351(2) 0.0651(13) Uani d . . . 1 . .
H H31A 0.4535 0.1967 0.5204 0.098 Uiso calc U . R 1 . .
H H31B 0.3767 0.2596 0.5557 0.098 Uiso calc U . R 1 . .
H H31C 0.5042 0.287 0.5645 0.098 Uiso calc U . R 1 . .
C C32 0.5047(3) 0.3551(3) 0.45029(17) 0.0450(9) Uani d . . . 1 . .
C C33 0.5103(3) 0.4430(3) 0.41900(19) 0.0476(10) Uani d . . . 1 . .
H H33 0.4563 0.4926 0.4197 0.057 Uiso calc U . R 1 . .
C C34 0.5916(3) 0.4616(3) 0.38665(19) 0.0454(9) Uani d . . . 1 . .
H H34 0.5909 0.5232 0.3656 0.054 Uiso calc U . R 1 . .
C C35 0.6743(3) 0.3935(3) 0.38370(18) 0.0431(9) Uani d . . . 1 . .
C C36 0.6709(3) 0.3066(3) 0.4171(2) 0.0514(10) Uani d . . . 1 . .
H H36 0.7266 0.258 0.4179 0.062 Uiso calc U . R 1 . .
C C37 0.5886(4) 0.2881(3) 0.44950(19) 0.0500(10) Uani d . . . 1 . .
H H37 0.5902 0.2276 0.4718 0.06 Uiso calc U . R 1 . .
C C38 0.7621(3) 0.4097(3) 0.3469(2) 0.0528(10) Uani d . . . 1 . .
C C39 0.7567(4) 0.3247(4) 0.2998(2) 0.0663(13) Uani d . . . 1 . .
H H39A 0.7676 0.2609 0.3217 0.1 Uiso calc U . R 1 . .
H H39B 0.8144 0.334 0.2763 0.1 Uiso calc U . R 1 . .
H H39C 0.6846 0.325 0.2713 0.1 Uiso calc U . R 1 . .
C C40 0.7493(4) 0.5084(4) 0.3127(2) 0.0705(14) Uani d . . . 1 . .
H H40A 0.6789 0.5094 0.2826 0.106 Uiso calc U . R 1 . .
H H40B 0.8097 0.5167 0.291 0.106 Uiso calc U . R 1 . .
H H40C 0.7511 0.5628 0.3423 0.106 Uiso calc U . R 1 . .
C C41 0.8757(4) 0.4077(4) 0.3899(2) 0.0656(13) Uani d . . . 1 . .
H H41A 0.8809 0.461 0.4206 0.098 Uiso calc U . R 1 . .
H H41B 0.9322 0.4173 0.3657 0.098 Uiso calc U . R 1 . .
H H41C 0.8871 0.3433 0.4111 0.098 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N1 . 2.048(3) ?
Mn1 N2 . 2.053(3) ?
Mn1 C30 . 2.111(4) ?
N1 C2 . 1.322(4) ?
N1 C6 . 1.429(4) ?
N2 C4 . 1.328(4) ?
N2 C18 . 1.434(4) ?
C1 C2 . 1.504(5) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.393(5) ?
C3 C4 . 1.394(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.486(5) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C7 . 1.394(5) ?
C6 C11 . 1.412(5) ?
C7 C8 . 1.380(5) ?
C7 C12 . 1.513(5) ?
C8 C9 . 1.382(6) ?
C8 H8 . 0.95 ?
C9 C10 . 1.364(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.387(5) ?
C10 H10 . 0.95 ?
C11 C15 . 1.521(5) ?
C12 C14 . 1.513(6) ?
C12 C13 . 1.522(6) ?
C12 H12 . 1.0 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C17 . 1.515(5) ?
C15 C16 . 1.516(6) ?
C15 H15 . 1.0 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C19 . 1.390(5) ?
C18 C23 . 1.395(5) ?
C19 C20 . 1.393(5) ?
C19 C24 . 1.508(5) ?
C20 C21 . 1.367(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.373(5) ?
C21 H21 . 0.95 ?
C22 C23 . 1.385(5) ?
C22 H22 . 0.95 ?
C23 C27 . 1.523(5) ?
C24 C26 . 1.521(5) ?
C24 C25 . 1.528(5) ?
C24 H24 . 1.0 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C29 . 1.517(6) ?
C27 C28 . 1.522(6) ?
C27 H27 . 1.0 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 C32 . 1.492(6) ?
C30 C31 . 1.507(6) ?
C30 H30 . 1.0 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C33 . 1.380(5) ?
C32 C37 . 1.382(6) ?
C33 C34 . 1.382(6) ?
C33 H33 . 0.95 ?
C34 C35 . 1.390(5) ?
C34 H34 . 0.95 ?
C35 C36 . 1.390(6) ?
C35 C38 . 1.511(6) ?
C36 C37 . 1.392(6) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
C38 C40 . 1.521(6) ?
C38 C41 . 1.526(6) ?
C38 C39 . 1.541(6) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Mn1 N2 . . 90.74(11) ?
N1 Mn1 C30 . . 135.27(14) ?
N2 Mn1 C30 . . 133.74(14) ?
C2 N1 C6 . . 119.8(3) ?
C2 N1 Mn1 . . 125.4(2) ?
C6 N1 Mn1 . . 114.8(2) ?
C4 N2 C18 . . 120.2(3) ?
C4 N2 Mn1 . . 126.4(2) ?
C18 N2 Mn1 . . 113.4(2) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 124.5(3) ?
N1 C2 C1 . . 119.0(3) ?
C3 C2 C1 . . 116.5(3) ?
C2 C3 C4 . . 129.7(3) ?
C2 C3 H3 . . 115.1 ?
C4 C3 H3 . . 115.1 ?
N2 C4 C3 . . 122.9(3) ?
N2 C4 C5 . . 119.4(3) ?
C3 C4 C5 . . 117.7(3) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 C11 . . 121.4(3) ?
C7 C6 N1 . . 119.7(3) ?
C11 C6 N1 . . 118.9(3) ?
C8 C7 C6 . . 118.6(3) ?
C8 C7 C12 . . 119.9(3) ?
C6 C7 C12 . . 121.5(3) ?
C7 C8 C9 . . 120.6(4) ?
C7 C8 H8 . . 119.7 ?
C9 C8 H8 . . 119.7 ?
C10 C9 C8 . . 120.5(4) ?
C10 C9 H9 . . 119.8 ?
C8 C9 H9 . . 119.8 ?
C9 C10 C11 . . 121.5(4) ?
C9 C10 H10 . . 119.3 ?
C11 C10 H10 . . 119.3 ?
C10 C11 C6 . . 117.5(3) ?
C10 C11 C15 . . 122.1(3) ?
C6 C11 C15 . . 120.5(3) ?
C14 C12 C7 . . 112.4(3) ?
C14 C12 C13 . . 109.4(3) ?
C7 C12 C13 . . 111.0(3) ?
C14 C12 H12 . . 107.9 ?
C7 C12 H12 . . 107.9 ?
C13 C12 H12 . . 107.9 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
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 ?
C17 C15 C16 . . 108.2(3) ?
C17 C15 C11 . . 114.3(3) ?
C16 C15 C11 . . 111.2(3) ?
C17 C15 H15 . . 107.6 ?
C16 C15 H15 . . 107.6 ?
C11 C15 H15 . . 107.6 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 C23 . . 121.3(3) ?
C19 C18 N2 . . 119.7(3) ?
C23 C18 N2 . . 118.8(3) ?
C18 C19 C20 . . 118.6(3) ?
C18 C19 C24 . . 121.0(3) ?
C20 C19 C24 . . 120.4(3) ?
C21 C20 C19 . . 120.6(3) ?
C21 C20 H20 . . 119.7 ?
C19 C20 H20 . . 119.7 ?
C20 C21 C22 . . 120.1(3) ?
C20 C21 H21 . . 119.9 ?
C22 C21 H21 . . 119.9 ?
C21 C22 C23 . . 121.4(3) ?
C21 C22 H22 . . 119.3 ?
C23 C22 H22 . . 119.3 ?
C22 C23 C18 . . 117.9(3) ?
C22 C23 C27 . . 119.9(3) ?
C18 C23 C27 . . 122.2(3) ?
C19 C24 C26 . . 111.4(3) ?
C19 C24 C25 . . 112.3(3) ?
C26 C24 C25 . . 110.2(3) ?
C19 C24 H24 . . 107.6 ?
C26 C24 H24 . . 107.6 ?
C25 C24 H24 . . 107.6 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C29 C27 C28 . . 111.4(3) ?
C29 C27 C23 . . 111.2(3) ?
C28 C27 C23 . . 111.1(3) ?
C29 C27 H27 . . 107.6 ?
C28 C27 H27 . . 107.6 ?
C23 C27 H27 . . 107.6 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C32 C30 C31 . . 114.9(4) ?
C32 C30 Mn1 . . 107.1(3) ?
C31 C30 Mn1 . . 113.7(3) ?
C32 C30 H30 . . 106.9 ?
C31 C30 H30 . . 106.9 ?
Mn1 C30 H30 . . 106.9 ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C33 C32 C37 . . 115.7(4) ?
C33 C32 C30 . . 121.6(4) ?
C37 C32 C30 . . 122.7(4) ?
C32 C33 C34 . . 122.4(4) ?
C32 C33 H33 . . 118.8 ?
C34 C33 H33 . . 118.8 ?
C33 C34 C35 . . 122.5(4) ?
C33 C34 H34 . . 118.7 ?
C35 C34 H34 . . 118.7 ?
C34 C35 C36 . . 115.0(4) ?
C34 C35 C38 . . 124.0(4) ?
C36 C35 C38 . . 121.1(4) ?
C35 C36 C37 . . 122.3(4) ?
C35 C36 H36 . . 118.9 ?
C37 C36 H36 . . 118.9 ?
C32 C37 C36 . . 122.1(4) ?
C32 C37 H37 . . 118.9 ?
C36 C37 H37 . . 118.9 ?
C35 C38 C40 . . 112.5(4) ?
C35 C38 C41 . . 110.0(4) ?
C40 C38 C41 . . 108.1(4) ?
C35 C38 C39 . . 109.1(4) ?
C40 C38 C39 . . 109.0(4) ?
C41 C38 C39 . . 108.0(4) ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C38 C40 H40A . . 109.5 ?
C38 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C38 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C38 C41 H41A . . 109.5 ?
C38 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C38 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 C3 . . . . 178.5(3) ?
Mn1 N1 C2 C3 . . . . -3.8(5) ?
C6 N1 C2 C1 . . . . -2.7(5) ?
Mn1 N1 C2 C1 . . . . 174.9(2) ?
N1 C2 C3 C4 . . . . -0.6(6) ?
C1 C2 C3 C4 . . . . -179.4(4) ?
C18 N2 C4 C3 . . . . 179.8(3) ?
Mn1 N2 C4 C3 . . . . 3.5(5) ?
C18 N2 C4 C5 . . . . -0.5(5) ?
Mn1 N2 C4 C5 . . . . -176.7(2) ?
C2 C3 C4 N2 . . . . 0.8(6) ?
C2 C3 C4 C5 . . . . -178.9(3) ?
C2 N1 C6 C7 . . . . 95.6(4) ?
Mn1 N1 C6 C7 . . . . -82.2(4) ?
C2 N1 C6 C11 . . . . -87.3(4) ?
Mn1 N1 C6 C11 . . . . 94.8(3) ?
C11 C6 C7 C8 . . . . -0.1(6) ?
N1 C6 C7 C8 . . . . 176.9(3) ?
C11 C6 C7 C12 . . . . -179.5(3) ?
N1 C6 C7 C12 . . . . -2.5(5) ?
C6 C7 C8 C9 . . . . 0.7(6) ?
C12 C7 C8 C9 . . . . -179.9(4) ?
C7 C8 C9 C10 . . . . -0.9(7) ?
C8 C9 C10 C11 . . . . 0.5(7) ?
C9 C10 C11 C6 . . . . 0.1(6) ?
C9 C10 C11 C15 . . . . -178.1(4) ?
C7 C6 C11 C10 . . . . -0.3(5) ?
N1 C6 C11 C10 . . . . -177.3(3) ?
C7 C6 C11 C15 . . . . 177.9(3) ?
N1 C6 C11 C15 . . . . 0.9(5) ?
C8 C7 C12 C14 . . . . -63.6(5) ?
C6 C7 C12 C14 . . . . 115.7(4) ?
C8 C7 C12 C13 . . . . 59.3(5) ?
C6 C7 C12 C13 . . . . -121.3(4) ?
C10 C11 C15 C17 . . . . -21.0(5) ?
C6 C11 C15 C17 . . . . 161.0(4) ?
C10 C11 C15 C16 . . . . 102.0(4) ?
C6 C11 C15 C16 . . . . -76.1(5) ?
C4 N2 C18 C19 . . . . -88.2(4) ?
Mn1 N2 C18 C19 . . . . 88.5(3) ?
C4 N2 C18 C23 . . . . 97.3(4) ?
Mn1 N2 C18 C23 . . . . -86.0(3) ?
C23 C18 C19 C20 . . . . 3.2(5) ?
N2 C18 C19 C20 . . . . -171.2(3) ?
C23 C18 C19 C24 . . . . -177.6(3) ?
N2 C18 C19 C24 . . . . 8.0(5) ?
C18 C19 C20 C21 . . . . -0.6(5) ?
C24 C19 C20 C21 . . . . -179.8(3) ?
C19 C20 C21 C22 . . . . -1.7(6) ?
C20 C21 C22 C23 . . . . 1.5(6) ?
C21 C22 C23 C18 . . . . 1.0(5) ?
C21 C22 C23 C27 . . . . -178.6(3) ?
C19 C18 C23 C22 . . . . -3.4(5) ?
N2 C18 C23 C22 . . . . 171.1(3) ?
C19 C18 C23 C27 . . . . 176.3(3) ?
N2 C18 C23 C27 . . . . -9.3(5) ?
C18 C19 C24 C26 . . . . -99.5(4) ?
C20 C19 C24 C26 . . . . 79.7(4) ?
C18 C19 C24 C25 . . . . 136.3(4) ?
C20 C19 C24 C25 . . . . -44.5(5) ?
C22 C23 C27 C29 . . . . -69.9(5) ?
C18 C23 C27 C29 . . . . 110.5(4) ?
C22 C23 C27 C28 . . . . 54.9(5) ?
C18 C23 C27 C28 . . . . -124.8(4) ?
C31 C30 C32 C33 . . . . -153.2(4) ?
Mn1 C30 C32 C33 . . . . 79.4(4) ?
C31 C30 C32 C37 . . . . 28.8(6) ?
Mn1 C30 C32 C37 . . . . -98.5(4) ?
C37 C32 C33 C34 . . . . 2.7(6) ?
C30 C32 C33 C34 . . . . -175.4(4) ?
C32 C33 C34 C35 . . . . -0.6(6) ?
C33 C34 C35 C36 . . . . -1.7(6) ?
C33 C34 C35 C38 . . . . 177.7(4) ?
C34 C35 C36 C37 . . . . 1.9(6) ?
C38 C35 C36 C37 . . . . -177.5(4) ?
C33 C32 C37 C36 . . . . -2.5(6) ?
C30 C32 C37 C36 . . . . 175.6(4) ?
C35 C36 C37 C32 . . . . 0.2(7) ?
C34 C35 C38 C40 . . . . -0.7(6) ?
C36 C35 C38 C40 . . . . 178.7(4) ?
C34 C35 C38 C41 . . . . 119.9(4) ?
C36 C35 C38 C41 . . . . -60.8(5) ?
C34 C35 C38 C39 . . . . -121.8(4) ?
C36 C35 C38 C39 . . . . 57.5(5) ?

# start Validation Reply Form
_vrf_PLAT094_Tufan_5_228_BDIMnR  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.16 Report
RESPONSE: Largest difference peaks within 1 Angstrom of metal center.
;
_vrf_PLAT905_Tufan_5_228_BDIMnR  
;
PROBLEM: Negative K value in the Analysis of Variance ...     -0.224 Report
RESPONSE: Negative K in highest resolution (weak) reflections necessary for 
publication.
;
_vrf_PLAT973_Tufan_5_228_BDIMnR  
;
PROBLEM: Check Calcd Positive Resid. Density on       Mn1       1.46 eA-3  
RESPONSE: Ellipsoidal model inadequate for true electron density
surrounding Mn1.
;
_vrf_PLAT978_Tufan_5_228_BDIMnR  
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info  
RESPONSE: Low quality (weak) high resolution reflections do not provide 
adequate information to show residual density between C-C bonds. 
;
# end Validation Reply Form


