# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Nguyen_3_063_3
_database_code_depnum_ccdc_archive 'CCDC 2349466'
loop_
_audit_author_name
_audit_author_address
'Marco Flores'
;Arizona State University
United States of America
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C58 H86 Mn2 N6'
_chemical_formula_sum            'C58 H86 Mn2 N6'
_chemical_formula_iupac          ?
_chemical_formula_weight         977.20

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.875(10)
_cell_length_b                   14.747(7)
_cell_length_c                   16.257(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.125(8)
_cell_angle_gamma                90
_cell_volume                     5483.(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4165
_cell_measurement_theta_min      2.5062
_cell_measurement_theta_max      24.2437
_cell_measurement_temperature    123.0(1)

_exptl_crystal_description       Needle
_exptl_crystal_colour            'clear light yellow-green'
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.151
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104

_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      123.0(1)

_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            22437
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_full        25.31
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             4996
_reflns_number_gt                3954
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1273
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         4996
_refine_ls_number_parameters     308
_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)+(0.0646P)²+2.5674P] 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          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.347
_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, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT V2014/4 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XShell V6.3.1 (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 0.70002(2) 0.31786(2) 0.50337(2) 0.01989(14) Uani d . . . 1 . .
N N1 0.69389(8) 0.45213(13) 0.54741(12) 0.0208(4) Uani d . . . 1 . .
N N2 0.61234(8) 0.32331(13) 0.45944(12) 0.0195(4) Uani d . . . 1 . .
N N3 0.73168(9) 0.21197(15) 0.57889(13) 0.0267(5) Uani d . . . 1 . .
H H3A 0.7063 0.1667 0.5842 0.032 Uiso calc U . R 1 . .
H H3B 0.7446 0.2308 0.628 0.032 Uiso calc U . R 1 . .
C C1 0.65903(12) 0.61067(17) 0.53681(16) 0.0285(6) Uani d . . . 1 . .
H H1A 0.6701 0.6177 0.5937 0.043 Uiso calc U . R 1 . .
H H1B 0.6217 0.6387 0.5269 0.043 Uiso calc U . R 1 . .
H H1C 0.6878 0.639 0.5031 0.043 Uiso calc U . R 1 . .
C C2 0.65518(11) 0.51099(16) 0.51602(15) 0.0225(5) Uani d . . . 1 . .
C C3 0.60836(11) 0.48691(17) 0.46381(15) 0.0241(6) Uani d . . . 1 . .
H H3 0.5892 0.5356 0.4389 0.029 Uiso calc U . R 1 . .
C C4 0.58560(10) 0.40173(17) 0.44290(14) 0.0215(5) Uani d . . . 1 . .
C C5 0.52578(11) 0.40338(18) 0.40137(17) 0.0304(6) Uani d . . . 1 . .
H H5A 0.5279 0.3754 0.3482 0.046 Uiso calc U . R 1 . .
H H5B 0.513 0.465 0.3952 0.046 Uiso calc U . R 1 . .
H H5C 0.4985 0.3707 0.4344 0.046 Uiso calc U . R 1 . .
C C6 0.73196(11) 0.48702(16) 0.61206(15) 0.0225(5) Uani d . . . 1 . .
C C7 0.71561(11) 0.47278(17) 0.69376(15) 0.0263(6) Uani d . . . 1 . .
C C8 0.74943(13) 0.5133(2) 0.75622(17) 0.0359(7) Uani d . . . 1 . .
H H8 0.7383 0.5075 0.8107 0.043 Uiso calc U . R 1 . .
C C9 0.79909(13) 0.5619(2) 0.73792(18) 0.0394(7) Uani d . . . 1 . .
H H9 0.8212 0.5883 0.7801 0.047 Uiso calc U . R 1 . .
C C10 0.81620(12) 0.57167(19) 0.65713(17) 0.0336(7) Uani d . . . 1 . .
H H10 0.8502 0.6034 0.6458 0.04 Uiso calc U . R 1 . .
C C11 0.78313(11) 0.53460(16) 0.59276(16) 0.0257(6) Uani d . . . 1 . .
C C12 0.66178(12) 0.41762(19) 0.71434(16) 0.0324(6) Uani d . . . 1 . .
H H12 0.6544 0.376 0.6683 0.039 Uiso calc U . R 1 . .
C C13 0.66954(14) 0.3598(2) 0.79186(19) 0.0443(8) Uani d . . . 1 . .
H H13A 0.7038 0.3228 0.7872 0.066 Uiso calc U . R 1 . .
H H13B 0.6359 0.3216 0.7981 0.066 Uiso calc U . R 1 . .
H H13C 0.6737 0.3986 0.839 0.066 Uiso calc U . R 1 . .
C C14 0.60801(13) 0.4774(2) 0.72145(19) 0.0440(8) Uani d . . . 1 . .
H H14A 0.6138 0.5196 0.7658 0.066 Uiso calc U . R 1 . .
H H14B 0.5745 0.4403 0.7321 0.066 Uiso calc U . R 1 . .
H H14C 0.6017 0.51 0.6709 0.066 Uiso calc U . R 1 . .
C C15 0.80261(11) 0.54676(18) 0.50452(16) 0.0285(6) Uani d . . . 1 . .
H H15 0.7704 0.5277 0.4679 0.034 Uiso calc U . R 1 . .
C C16 0.81763(15) 0.6455(2) 0.4838(2) 0.0489(8) Uani d . . . 1 . .
H H16A 0.7855 0.684 0.4981 0.073 Uiso calc U . R 1 . .
H H16B 0.8247 0.6507 0.426 0.073 Uiso calc U . R 1 . .
H H16C 0.852 0.6635 0.5145 0.073 Uiso calc U . R 1 . .
C C17 0.85526(13) 0.4867(2) 0.48707(18) 0.0391(7) Uani d . . . 1 . .
H H17A 0.8881 0.5064 0.5201 0.059 Uiso calc U . R 1 . .
H H17B 0.8646 0.4911 0.4299 0.059 Uiso calc U . R 1 . .
H H17C 0.8461 0.4249 0.5003 0.059 Uiso calc U . R 1 . .
C C18 0.57930(10) 0.24225(16) 0.44193(15) 0.0210(5) Uani d . . . 1 . .
C C19 0.58213(11) 0.20174(16) 0.36352(15) 0.0236(6) Uani d . . . 1 . .
C C20 0.54853(12) 0.12492(17) 0.34868(17) 0.0297(6) Uani d . . . 1 . .
H H20 0.5505 0.0964 0.2978 0.036 Uiso calc U . R 1 . .
C C21 0.51226(12) 0.08983(18) 0.40736(17) 0.0320(6) Uani d . . . 1 . .
H H21 0.4892 0.0395 0.3952 0.038 Uiso calc U . R 1 . .
C C22 0.51022(12) 0.12949(18) 0.48422(17) 0.0307(6) Uani d . . . 1 . .
H H22 0.4859 0.1051 0.5237 0.037 Uiso calc U . R 1 . .
C C23 0.54397(11) 0.20522(18) 0.50338(16) 0.0271(6) Uani d . . . 1 . .
C C24 0.61985(11) 0.24085(18) 0.29632(16) 0.0277(6) Uani d . . . 1 . .
H H24 0.6373 0.2972 0.3173 0.033 Uiso calc U . R 1 . .
C C25 0.58417(14) 0.2640(2) 0.21897(18) 0.0460(8) Uani d . . . 1 . .
H H25A 0.5669 0.2097 0.1967 0.069 Uiso calc U . R 1 . .
H H25B 0.6092 0.2907 0.1789 0.069 Uiso calc U . R 1 . .
H H25C 0.5539 0.3062 0.2325 0.069 Uiso calc U . R 1 . .
C C26 0.66923(15) 0.1771(2) 0.2750(2) 0.0502(9) Uani d . . . 1 . .
H H26A 0.6916 0.163 0.3238 0.075 Uiso calc U . R 1 . .
H H26B 0.694 0.2056 0.2356 0.075 Uiso calc U . R 1 . .
H H26C 0.6533 0.1223 0.2519 0.075 Uiso calc U . R 1 . .
C C27 0.54136(13) 0.2474(2) 0.58874(16) 0.0382(7) Uani d . . . 1 . .
H H27 0.5682 0.2992 0.5898 0.046 Uiso calc U . R 1 . .
C C28 0.5608(2) 0.1843(3) 0.6546(2) 0.0923(18) Uani d . . . 1 . .
H H28A 0.5344 0.1339 0.6569 0.138 Uiso calc U . R 1 . .
H H28B 0.5614 0.2154 0.7065 0.138 Uiso calc U . R 1 . .
H H28C 0.5994 0.1627 0.6431 0.138 Uiso calc U . R 1 . .
C C29 0.4817(2) 0.2828(4) 0.6086(2) 0.104(2) Uani d . . . 1 . .
H H29A 0.4549 0.2329 0.6128 0.156 Uiso calc U . R 1 . .
H H29B 0.4685 0.323 0.5657 0.156 Uiso calc U . R 1 . .
H H29C 0.4836 0.3149 0.6599 0.156 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 N3 . 2.106(2) ?
Mn1 N1 . 2.111(2) ?
Mn1 N2 . 2.117(2) ?
Mn1 N3 7_656 2.122(2) ?
Mn1 Mn1 7_656 3.0423(12) ?
N1 C2 . 1.334(3) ?
N1 C6 . 1.446(3) ?
N2 C4 . 1.333(3) ?
N2 C18 . 1.440(3) ?
N3 Mn1 7_656 2.122(2) ?
N3 H3A . 0.89 ?
N3 H3B . 0.89 ?
C1 C2 . 1.511(3) ?
C1 H1A . 0.96 ?
C1 H1B . 0.96 ?
C1 H1C . 0.96 ?
C2 C3 . 1.399(3) ?
C3 C4 . 1.399(3) ?
C3 H3 . 0.93 ?
C4 C5 . 1.514(3) ?
C5 H5A . 0.96 ?
C5 H5B . 0.96 ?
C5 H5C . 0.96 ?
C6 C7 . 1.403(4) ?
C6 C11 . 1.405(4) ?
C7 C8 . 1.399(4) ?
C7 C12 . 1.519(4) ?
C8 C9 . 1.381(4) ?
C8 H8 . 0.93 ?
C9 C10 . 1.385(4) ?
C9 H9 . 0.93 ?
C10 C11 . 1.391(4) ?
C10 H10 . 0.93 ?
C11 C15 . 1.521(4) ?
C12 C14 . 1.519(4) ?
C12 C13 . 1.529(4) ?
C12 H12 . 0.98 ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C15 C17 . 1.526(4) ?
C15 C16 . 1.534(4) ?
C15 H15 . 0.98 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C18 C23 . 1.407(3) ?
C18 C19 . 1.410(3) ?
C19 C20 . 1.387(4) ?
C19 C24 . 1.519(4) ?
C20 C21 . 1.377(4) ?
C20 H20 . 0.93 ?
C21 C22 . 1.381(4) ?
C21 H21 . 0.93 ?
C22 C23 . 1.390(4) ?
C22 H22 . 0.93 ?
C23 C27 . 1.523(4) ?
C24 C26 . 1.515(4) ?
C24 C25 . 1.524(4) ?
C24 H24 . 0.98 ?
C25 H25A . 0.96 ?
C25 H25B . 0.96 ?
C25 H25C . 0.96 ?
C26 H26A . 0.96 ?
C26 H26B . 0.96 ?
C26 H26C . 0.96 ?
C27 C28 . 1.481(5) ?
C27 C29 . 1.501(5) ?
C27 H27 . 0.98 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
C29 H29A . 0.96 ?
C29 H29B . 0.96 ?
C29 H29C . 0.96 ?

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
N3 Mn1 N1 . . 121.48(9) ?
N3 Mn1 N2 . . 122.50(8) ?
N1 Mn1 N2 . . 90.57(8) ?
N3 Mn1 N3 . 7_656 87.98(9) ?
N1 Mn1 N3 . 7_656 117.56(8) ?
N2 Mn1 N3 . 7_656 119.96(8) ?
N3 Mn1 Mn1 . 7_656 44.20(6) ?
N1 Mn1 Mn1 . 7_656 133.18(6) ?
N2 Mn1 Mn1 . 7_656 136.09(6) ?
N3 Mn1 Mn1 7_656 7_656 43.77(6) ?
C2 N1 C6 . . 115.6(2) ?
C2 N1 Mn1 . . 121.90(16) ?
C6 N1 Mn1 . . 122.48(15) ?
C4 N2 C18 . . 116.3(2) ?
C4 N2 Mn1 . . 121.93(16) ?
C18 N2 Mn1 . . 121.69(14) ?
Mn1 N3 Mn1 . 7_656 92.02(9) ?
Mn1 N3 H3A . . 113.3 ?
Mn1 N3 H3A 7_656 . 113.3 ?
Mn1 N3 H3B . . 113.3 ?
Mn1 N3 H3B 7_656 . 113.3 ?
H3A N3 H3B . . 110.6 ?
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 . . 124.1(2) ?
N1 C2 C1 . . 120.8(2) ?
C3 C2 C1 . . 115.0(2) ?
C4 C3 C2 . . 130.7(2) ?
C4 C3 H3 . . 114.7 ?
C2 C3 H3 . . 114.7 ?
N2 C4 C3 . . 124.2(2) ?
N2 C4 C5 . . 120.7(2) ?
C3 C4 C5 . . 115.0(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 . . 121.7(2) ?
C7 C6 N1 . . 117.8(2) ?
C11 C6 N1 . . 120.5(2) ?
C8 C7 C6 . . 118.0(2) ?
C8 C7 C12 . . 120.6(2) ?
C6 C7 C12 . . 121.4(2) ?
C9 C8 C7 . . 120.8(3) ?
C9 C8 H8 . . 119.6 ?
C7 C8 H8 . . 119.6 ?
C8 C9 C10 . . 120.5(3) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C9 C10 C11 . . 120.9(3) ?
C9 C10 H10 . . 119.6 ?
C11 C10 H10 . . 119.6 ?
C10 C11 C6 . . 118.1(2) ?
C10 C11 C15 . . 119.9(2) ?
C6 C11 C15 . . 122.0(2) ?
C7 C12 C14 . . 111.5(2) ?
C7 C12 C13 . . 113.5(2) ?
C14 C12 C13 . . 110.0(2) ?
C7 C12 H12 . . 107.1 ?
C14 C12 H12 . . 107.1 ?
C13 C12 H12 . . 107.1 ?
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 ?
C11 C15 C17 . . 110.7(2) ?
C11 C15 C16 . . 112.9(2) ?
C17 C15 C16 . . 109.2(2) ?
C11 C15 H15 . . 107.9 ?
C17 C15 H15 . . 107.9 ?
C16 C15 H15 . . 107.9 ?
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 ?
C23 C18 C19 . . 121.0(2) ?
C23 C18 N2 . . 119.2(2) ?
C19 C18 N2 . . 119.8(2) ?
C20 C19 C18 . . 117.9(2) ?
C20 C19 C24 . . 120.4(2) ?
C18 C19 C24 . . 121.7(2) ?
C21 C20 C19 . . 121.7(3) ?
C21 C20 H20 . . 119.2 ?
C19 C20 H20 . . 119.2 ?
C20 C21 C22 . . 119.9(3) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C21 C22 C23 . . 121.0(3) ?
C21 C22 H22 . . 119.5 ?
C23 C22 H22 . . 119.5 ?
C22 C23 C18 . . 118.5(2) ?
C22 C23 C27 . . 120.1(2) ?
C18 C23 C27 . . 121.4(2) ?
C26 C24 C19 . . 111.5(2) ?
C26 C24 C25 . . 109.8(2) ?
C19 C24 C25 . . 112.1(2) ?
C26 C24 H24 . . 107.8 ?
C19 C24 H24 . . 107.8 ?
C25 C24 H24 . . 107.8 ?
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 . . 109.0(3) ?
C28 C27 C23 . . 112.7(3) ?
C29 C27 C23 . . 112.9(3) ?
C28 C27 H27 . . 107.3 ?
C29 C27 H27 . . 107.3 ?
C23 C27 H27 . . 107.3 ?
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 . . . . -168.5(2) ?
Mn1 N1 C2 C3 . . . . 12.8(3) ?
C6 N1 C2 C1 . . . . 10.4(3) ?
Mn1 N1 C2 C1 . . . . -168.30(17) ?
N1 C2 C3 C4 . . . . 11.0(4) ?
C1 C2 C3 C4 . . . . -168.0(2) ?
C18 N2 C4 C3 . . . . 173.0(2) ?
Mn1 N2 C4 C3 . . . . -10.0(3) ?
C18 N2 C4 C5 . . . . -5.0(3) ?
Mn1 N2 C4 C5 . . . . 172.08(17) ?
C2 C3 C4 N2 . . . . -12.6(4) ?
C2 C3 C4 C5 . . . . 165.4(3) ?
C2 N1 C6 C7 . . . . 95.1(3) ?
Mn1 N1 C6 C7 . . . . -86.2(2) ?
C2 N1 C6 C11 . . . . -84.1(3) ?
Mn1 N1 C6 C11 . . . . 94.6(2) ?
C11 C6 C7 C8 . . . . 4.8(4) ?
N1 C6 C7 C8 . . . . -174.4(2) ?
C11 C6 C7 C12 . . . . -177.1(2) ?
N1 C6 C7 C12 . . . . 3.7(3) ?
C6 C7 C8 C9 . . . . -3.3(4) ?
C12 C7 C8 C9 . . . . 178.6(3) ?
C7 C8 C9 C10 . . . . 0.2(4) ?
C8 C9 C10 C11 . . . . 1.5(4) ?
C9 C10 C11 C6 . . . . 0.0(4) ?
C9 C10 C11 C15 . . . . 179.6(3) ?
C7 C6 C11 C10 . . . . -3.1(4) ?
N1 C6 C11 C10 . . . . 176.0(2) ?
C7 C6 C11 C15 . . . . 177.2(2) ?
N1 C6 C11 C15 . . . . -3.7(4) ?
C8 C7 C12 C14 . . . . 86.2(3) ?
C6 C7 C12 C14 . . . . -91.8(3) ?
C8 C7 C12 C13 . . . . -38.7(4) ?
C6 C7 C12 C13 . . . . 143.2(3) ?
C10 C11 C15 C17 . . . . 73.7(3) ?
C6 C11 C15 C17 . . . . -106.7(3) ?
C10 C11 C15 C16 . . . . -49.1(3) ?
C6 C11 C15 C16 . . . . 130.5(3) ?
C4 N2 C18 C23 . . . . -89.7(3) ?
Mn1 N2 C18 C23 . . . . 93.3(2) ?
C4 N2 C18 C19 . . . . 89.5(3) ?
Mn1 N2 C18 C19 . . . . -87.5(2) ?
C23 C18 C19 C20 . . . . 0.7(4) ?
N2 C18 C19 C20 . . . . -178.5(2) ?
C23 C18 C19 C24 . . . . 179.8(2) ?
N2 C18 C19 C24 . . . . 0.6(3) ?
C18 C19 C20 C21 . . . . 1.6(4) ?
C24 C19 C20 C21 . . . . -177.6(2) ?
C19 C20 C21 C22 . . . . -2.2(4) ?
C20 C21 C22 C23 . . . . 0.6(4) ?
C21 C22 C23 C18 . . . . 1.6(4) ?
C21 C22 C23 C27 . . . . -179.6(3) ?
C19 C18 C23 C22 . . . . -2.2(4) ?
N2 C18 C23 C22 . . . . 177.0(2) ?
C19 C18 C23 C27 . . . . 178.9(2) ?
N2 C18 C23 C27 . . . . -1.9(4) ?
C20 C19 C24 C26 . . . . -66.6(3) ?
C18 C19 C24 C26 . . . . 114.3(3) ?
C20 C19 C24 C25 . . . . 56.9(3) ?
C18 C19 C24 C25 . . . . -122.2(3) ?
C22 C23 C27 C28 . . . . 61.7(4) ?
C18 C23 C27 C28 . . . . -119.5(3) ?
C22 C23 C27 C29 . . . . -62.2(4) ?
C18 C23 C27 C29 . . . . 116.6(4) ?





# start Validation Reply Form
_vrf_PLAT213_Nguyen_3_063_3      
;
PROBLEM: Atom C29             has ADP max/min Ratio .....        3.2 prolat
RESPONSE: C29 in a small cavity, allowing vibrations in one direction.
;
_vrf_PLAT220_Nguyen_3_063_3      
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        5.0 Ratio 
RESPONSE: Methyl carbon in a small cavity, allowing vibrations in one direction.
;
_vrf_PLAT222_Nguyen_3_063_3      
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.4 Ratio 
RESPONSE: Methyl hydrogen on vibrating carbon.
;
_vrf_PLAT242_Nguyen_3_063_3      
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C27 Check 
RESPONSE: C27 bonded to C29 which is in a small cavity.
;
_vrf_PLAT420_Nguyen_3_063_3      
;
PROBLEM: D-H Bond Without Acceptor  N3       --H3A      .     Please Check 
RESPONSE: Shelx refinement software reports no hydrogen bonds.
;
# end Validation Reply Form
