# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_TPrAMndca_c1_p0
_database_code_depnum_ccdc_archive 'CCDC 1910490'
loop_
_audit_author_name
_audit_author_address
'Ines Collings'
;Empa
Switzerland
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 Mn N10'
_chemical_formula_sum            'C18 H28 Mn N10'
_chemical_formula_weight         439.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.1790 0.2615 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

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

_cell_length_a                   16.2894(5)
_cell_length_b                   16.2894(5)
_cell_length_c                   17.4199(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4622.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    755
_cell_measurement_theta_min      1.6910
_cell_measurement_theta_max      14.5030

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_pressure         '0 GPa'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            9148
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.534
_diffrn_reflns_theta_max         14.334
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measured_fraction_theta_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_point_group_measured_fraction_full 0.770
_reflns_number_total             3255
_reflns_number_gt                2428
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.734
_reflns_Friedel_fraction_full    0.738

_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       'ESRF SPEC OSCILLATION Macro'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXLE-2011 (Huebschle, 2011)'
_computing_publication_material  CrystalMaker
_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)+(0.0810P)²+3.1237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3255
_refine_ls_number_parameters     257
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1999
_refine_ls_wR_factor_gt          0.1649
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.134
_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 0.73901(7) 0.72676(7) 0.71881(5) 0.0492(4) Uani 1 1 d . . . . .
C1 C 0.6528(5) 0.5416(5) 0.7217(5) 0.0595(19) Uani 1 1 d . U . . .
N1 N 0.6751(5) 0.6064(4) 0.7101(4) 0.0690(19) Uani 1 1 d . U . . .
C2 C 0.6635(6) 0.4063(5) 0.7520(5) 0.0582(19) Uani 1 1 d . U . . .
N2A N 0.6202(12) 0.4733(11) 0.7536(9) 0.069(4) Uiso 0.5 1 d . . P A 1
N2B N 0.6210(10) 0.4677(9) 0.7200(9) 0.061(3) Uiso 0.5 1 d . . P A 2
N3 N 0.6941(5) 0.3458(4) 0.7664(4) 0.0668(19) Uani 1 1 d . U . . .
C3 C 0.7692(8) 0.7652(7) 0.5377(4) 0.098(4) Uani 1 1 d . U . . .
C4 C 0.7853(9) 0.7860(7) 0.4078(4) 0.096(4) Uani 1 1 d . U . . .
N4 N 0.7545(7) 0.7388(6) 0.5933(4) 0.093(3) Uani 1 1 d . U . . .
N5A N 0.8201(14) 0.7934(15) 0.4798(10) 0.089(5) Uiso 0.5 1 d . . P B 1
N5B N 0.7738(13) 0.8246(11) 0.4802(9) 0.079(4) Uiso 0.5 1 d . . P B 2
C5 C 0.5609(6) 0.8268(6) 0.7186(6) 0.074(2) Uani 1 1 d . U . . .
N6 N 0.7804(5) 0.7745(5) 0.3457(3) 0.070(2) Uani 1 1 d . U . . .
C6 C 0.4243(6) 0.8513(6) 0.7494(5) 0.067(2) Uani 1 1 d . U . . .
N7 N 0.6208(5) 0.7944(5) 0.7120(5) 0.075(2) Uani 1 1 d . U . . .
N8A N 0.4998(14) 0.8804(13) 0.7409(10) 0.083(5) Uiso 0.5 1 d . . P C 1
N8B N 0.4909(11) 0.8679(11) 0.7054(9) 0.070(4) Uiso 0.5 1 d . . P C 2
N9 N 0.3612(5) 0.8370(5) 0.7715(5) 0.073(2) Uani 1 1 d . U . . .
N10 N 0.500000 0.500000 0.500000 0.064(5) Uani 1 4 d S T P . .
C7 C 0.5227(8) 0.4293(7) 0.5529(6) 0.083(3) Uani 1 1 d . U . . .
H7A H 0.563196 0.449140 0.589302 0.100 Uiso 1 1 calc R U . . .
H7B H 0.474195 0.414322 0.582024 0.100 Uiso 1 1 calc R U . . .
C8 C 0.5561(10) 0.3528(9) 0.5162(8) 0.113(4) Uani 1 1 d . U . . .
H8A H 0.606865 0.365574 0.489665 0.135 Uiso 1 1 calc R U . . .
H8B H 0.517107 0.332527 0.478565 0.135 Uiso 1 1 calc R U . . .
C9 C 0.5718(12) 0.2872(9) 0.5756(9) 0.140(6) Uani 1 1 d . U . . .
H9A H 0.521970 0.275806 0.602966 0.210 Uiso 1 1 calc R U . . .
H9B H 0.612983 0.305906 0.610929 0.210 Uiso 1 1 calc R U . . .
H9C H 0.590567 0.238078 0.550625 0.210 Uiso 1 1 calc R U . . .
N11 N 1.000000 1.000000 0.500000 0.048(4) Uani 1 4 d S T P . .
C10A C 0.9272(14) 1.0283(12) 0.4522(10) 0.063(4) Uiso 0.5 1 d . . P D 1
H10A H 0.880985 1.038277 0.486088 0.076 Uiso 0.5 1 calc R U P D 1
H10B H 0.941052 1.079939 0.427653 0.076 Uiso 0.5 1 calc R U P D 1
C11B C 0.9022(18) 0.9686(18) 0.3926(13) 0.096(7) Uiso 0.5 1 d . . P D 1
H11C H 0.897542 0.914219 0.414714 0.115 Uiso 0.5 1 calc R U P D 1
H11D H 0.943028 0.966829 0.352048 0.115 Uiso 0.5 1 calc R U P D 1
C10B C 0.9289(14) 0.9729(13) 0.4516(10) 0.068(4) Uiso 0.5 1 d . . P D 2
H10C H 0.947000 0.926966 0.420519 0.081 Uiso 0.5 1 calc R U P D 2
H10D H 0.886476 0.952587 0.485759 0.081 Uiso 0.5 1 calc R U P D 2
C11A C 0.892(2) 1.0336(19) 0.4005(15) 0.103(7) Uiso 0.5 1 d . . P D 2
H11A H 0.931730 1.051567 0.362987 0.124 Uiso 0.5 1 calc R U P D 2
H11B H 0.874560 1.081069 0.430109 0.124 Uiso 0.5 1 calc R U P D 2
C12 C 0.8162(9) 0.9967(9) 0.3586(7) 0.122(5) Uani 1 1 d . . . . .
H12A H 0.815691 1.055293 0.352715 0.183 Uiso 1 1 calc R U . D 1
H12B H 0.773106 0.980477 0.392947 0.183 Uiso 1 1 calc R U . D 1
H12C H 0.807840 0.971264 0.309463 0.183 Uiso 1 1 calc R U . D 1
N12 N 1.000000 0.500000 0.5059(5) 0.068(3) Uani 1 2 d S T P . .
C13A C 0.9376(17) 0.472(2) 0.5703(16) 0.097(8) Uiso 0.5 1 d . . P E 1
H13A H 0.961217 0.425133 0.595923 0.117 Uiso 0.5 1 calc R U P E 1
H13B H 0.935013 0.516260 0.607860 0.117 Uiso 0.5 1 calc R U P E 1
C14A C 0.853(2) 0.451(3) 0.5499(19) 0.136(11) Uiso 0.5 1 d . . P E 1
H14A H 0.848733 0.397940 0.525367 0.163 Uiso 0.5 1 calc R U P E 1
H14B H 0.826635 0.492946 0.518933 0.163 Uiso 0.5 1 calc R U P E 1
C15A C 0.8214(17) 0.4508(17) 0.6402(11) 0.090(6) Uiso 0.5 1 d . . P E 1
H15A H 0.764221 0.465073 0.641962 0.135 Uiso 0.5 1 calc R U P E 1
H15B H 0.852450 0.490010 0.669314 0.135 Uiso 0.5 1 calc R U P E 1
H15C H 0.828948 0.397044 0.661673 0.135 Uiso 0.5 1 calc R U P E 1
C13B C 0.9175(15) 0.5026(17) 0.5404(13) 0.080(5) Uiso 0.5 1 d . . P E 2
H13C H 0.877007 0.495405 0.500154 0.096 Uiso 0.5 1 calc R U P E 2
H13D H 0.908959 0.556380 0.562905 0.096 Uiso 0.5 1 calc R U P E 2
C14B C 0.903(2) 0.437(2) 0.6030(18) 0.127(10) Uiso 0.5 1 d . . P E 2
H14C H 0.924224 0.453984 0.652401 0.152 Uiso 0.5 1 calc R U P E 2
H14D H 0.927798 0.384503 0.589001 0.152 Uiso 0.5 1 calc R U P E 2
C15B C 0.7945(18) 0.4301(19) 0.6038(15) 0.105(7) Uiso 0.5 1 d . . P E 2
H15D H 0.771611 0.484318 0.606735 0.157 Uiso 0.5 1 calc R U P E 2
H15E H 0.777040 0.398701 0.647518 0.157 Uiso 0.5 1 calc R U P E 2
H15F H 0.775965 0.403769 0.557656 0.157 Uiso 0.5 1 calc R U P E 2
C16A C 1.0300(14) 0.4192(13) 0.4754(11) 0.068(5) Uiso 0.5 1 d . . P E 1
H16A H 1.037842 0.381615 0.517990 0.082 Uiso 0.5 1 calc R U P E 1
H16B H 1.082762 0.427237 0.450790 0.082 Uiso 0.5 1 calc R U P E 1
C17A C 0.9713(17) 0.3814(17) 0.4187(14) 0.099(7) Uiso 0.5 1 d . . P E 1
H17A H 0.965532 0.417552 0.374794 0.119 Uiso 0.5 1 calc R U P E 1
H17B H 0.917776 0.375532 0.442460 0.119 Uiso 0.5 1 calc R U P E 1
C16B C 0.9926(17) 0.4390(13) 0.4401(11) 0.077(5) Uiso 0.5 1 d . . P E 2
H16C H 1.029251 0.456304 0.399315 0.093 Uiso 0.5 1 calc R U P E 2
H16D H 0.937065 0.441769 0.420174 0.093 Uiso 0.5 1 calc R U P E 2
C17B C 1.012(2) 0.3491(18) 0.4593(15) 0.113(9) Uiso 0.5 1 d . . P E 2
H17C H 1.067590 0.344921 0.478120 0.135 Uiso 0.5 1 calc R U P E 2
H17D H 0.975133 0.330475 0.499577 0.135 Uiso 0.5 1 calc R U P E 2
C18 C 1.0020(11) 0.2961(8) 0.3913(6) 0.119(5) Uani 1 1 d . . . . .
H18A H 1.026707 0.301335 0.341528 0.178 Uiso 1 1 calc R U . E 1
H18B H 0.956405 0.258852 0.388421 0.178 Uiso 1 1 calc R U . E 1
H18C H 1.041768 0.275325 0.427020 0.178 Uiso 1 1 calc R U . E 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N4 2.210(6) . ?
Mn1 N7 2.222(8) . ?
Mn1 N1 2.224(8) . ?
Mn1 N6 2.224(6) 7_665 ?
Mn1 N3 2.239(7) 5_656 ?
Mn1 N9 2.252(8) 6_566 ?
C1 N1 1.134(11) . ?
C1 N2B 1.312(17) . ?
C1 N2A 1.353(19) . ?
C2 N3 1.134(10) . ?
C2 N2A 1.299(19) . ?
C2 N2B 1.338(17) . ?
C3 N4 1.086(11) . ?
C3 N5A 1.38(2) . ?
C3 N5B 1.394(19) . ?
C4 N6 1.101(10) . ?
C4 N5A 1.38(2) . ?
C4 N5B 1.421(18) . ?
C5 N7 1.116(11) . ?
C5 N8B 1.34(2) . ?
C5 N8A 1.38(2) . ?
C6 N9 1.122(11) . ?
C6 N8A 1.33(2) . ?
C6 N8B 1.35(2) . ?
N10 C7 1.521(10) . ?
N10 C7 1.521(10) 3_566 ?
N10 C7 1.521(10) 2_665 ?
N10 C7 1.521(10) 4_656 ?
C7 C8 1.503(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.510(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N11 C10B 1.50(2) . ?
N11 C10B 1.50(2) 3_576 ?
N11 C10B 1.50(2) 2_775 ?
N11 C10B 1.50(2) 4_756 ?
N11 C10A 1.52(2) . ?
N11 C10A 1.52(2) 3_576 ?
N11 C10A 1.52(2) 4_756 ?
N11 C10A 1.52(2) 2_775 ?
C10A C11B 1.48(3) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11B C12 1.59(3) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C10B C11A 1.46(3) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11A C12 1.55(3) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N12 C13B 1.47(2) 2_765 ?
N12 C13B 1.47(2) . ?
N12 C16A 1.50(2) . ?
N12 C16A 1.50(2) 2_765 ?
N12 C16B 1.52(2) . ?
N12 C16B 1.52(2) 2_765 ?
N12 C13A 1.58(3) . ?
N12 C13A 1.58(3) 2_765 ?
C13A C14A 1.46(4) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.66(4) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C13B C14B 1.55(4) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.77(4) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16A C17A 1.51(3) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A C18 1.55(3) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C16B C17B 1.53(4) . ?
C16B C16B 2.00(4) 2_765 ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18 1.47(3) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N4 Mn1 N7 90.1(3) . . ?
N4 Mn1 N1 93.7(3) . . ?
N7 Mn1 N1 91.6(3) . . ?
N4 Mn1 N6 177.7(4) . 7_665 ?
N7 Mn1 N6 89.6(3) . 7_665 ?
N1 Mn1 N6 88.6(3) . 7_665 ?
N4 Mn1 N3 88.9(3) . 5_656 ?
N7 Mn1 N3 89.9(3) . 5_656 ?
N1 Mn1 N3 177.0(3) . 5_656 ?
N6 Mn1 N3 88.8(3) 7_665 5_656 ?
N4 Mn1 N9 90.8(4) . 6_566 ?
N7 Mn1 N9 177.5(3) . 6_566 ?
N1 Mn1 N9 90.7(3) . 6_566 ?
N6 Mn1 N9 89.4(3) 7_665 6_566 ?
N3 Mn1 N9 87.7(3) 5_656 6_566 ?
N1 C1 N2B 167.7(13) . . ?
N1 C1 N2A 164.7(12) . . ?
C1 N1 Mn1 163.3(8) . . ?
N3 C2 N2A 164.8(11) . . ?
N3 C2 N2B 165.9(11) . . ?
C2 N2A C1 118.0(14) . . ?
C1 N2B C2 118.1(13) . . ?
C2 N3 Mn1 173.3(7) . 5_646 ?
N4 C3 N5A 155.9(16) . . ?
N4 C3 N5B 158.0(14) . . ?
N6 C4 N5A 159.5(17) . . ?
N6 C4 N5B 159.6(15) . . ?
C3 N4 Mn1 160.4(10) . . ?
C4 N5A C3 112.7(17) . . ?
C3 N5B C4 109.8(14) . . ?
N7 C5 N8B 164.1(14) . . ?
N7 C5 N8A 163.7(14) . . ?
C4 N6 Mn1 175.7(10) . 7_664 ?
N9 C6 N8A 164.0(14) . . ?
N9 C6 N8B 165.7(13) . . ?
C5 N7 Mn1 170.9(10) . . ?
C6 N8A C5 118.3(16) . . ?
C5 N8B C6 119.0(13) . . ?
C6 N9 Mn1 158.6(10) . 6_466 ?
C7 N10 C7 111.6(4) . 3_566 ?
C7 N10 C7 105.4(8) . 2_665 ?
C7 N10 C7 111.6(4) 3_566 2_665 ?
C7 N10 C7 111.6(4) . 4_656 ?
C7 N10 C7 105.4(8) 3_566 4_656 ?
C7 N10 C7 111.6(4) 2_665 4_656 ?
C8 C7 N10 117.2(8) . . ?
C8 C7 H7A 108.0 . . ?
N10 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
N10 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 C9 110.9(11) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10B N11 C10B 108.4(8) . 3_576 ?
C10B N11 C10B 111.6(16) . 2_775 ?
C10B N11 C10B 108.4(8) 3_576 2_775 ?
C10B N11 C10A 140.5(9) . 3_576 ?
C10B N11 C10A 34.8(9) 3_576 3_576 ?
C10B N11 C10A 81.0(8) 2_775 3_576 ?
C10B N11 C10A 101.9(9) 4_756 3_576 ?
C10A N11 C10A 107.4(7) . 3_576 ?
C10A N11 C10A 107.4(7) . 4_756 ?
C10A N11 C10A 113.6(14) 3_576 4_756 ?
C10B N11 C10A 101.9(9) . 2_775 ?
C10B N11 C10A 140.5(9) 3_576 2_775 ?
C10B N11 C10A 34.8(9) 2_775 2_775 ?
C10B N11 C10A 81.0(8) 4_756 2_775 ?
C10A N11 C10A 113.6(14) . 2_775 ?
C10A N11 C10A 107.4(7) 3_576 2_775 ?
C10A N11 C10A 107.4(7) 4_756 2_775 ?
C11B C10A N11 113.5(17) . . ?
C11B C10A H10A 108.9 . . ?
N11 C10A H10A 108.9 . . ?
C11B C10A H10B 108.9 . . ?
N11 C10A H10B 108.9 . . ?
H10A C10A H10B 107.7 . . ?
C10A C11B C12 108(2) . . ?
C10A C11B H11C 110.0 . . ?
C12 C11B H11C 110.0 . . ?
C10A C11B H11D 110.0 . . ?
C12 C11B H11D 110.0 . . ?
H11C C11B H11D 108.4 . . ?
C11A C10B N11 117.7(18) . . ?
C11A C10B H10C 107.9 . . ?
N11 C10B H10C 107.9 . . ?
C11A C10B H10D 107.9 . . ?
N11 C10B H10D 107.9 . . ?
H10C C10B H10D 107.2 . . ?
C10B C11A C12 111(2) . . ?
C10B C11A H11A 109.5 . . ?
C12 C11A H11A 109.5 . . ?
C10B C11A H11B 109.5 . . ?
C12 C11A H11B 109.5 . . ?
H11A C11A H11B 108.1 . . ?
C11B C12 H12A 109.5 . . ?
C11B C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11B C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13B N12 C13B 131.8(19) 2_765 . ?
C16A N12 C16A 138.6(16) . 2_765 ?
C13B N12 C16B 111.2(15) 2_765 . ?
C13B N12 C16B 104.7(14) . . ?
C13B N12 C16B 104.7(14) 2_765 2_765 ?
C13B N12 C16B 111.2(15) . 2_765 ?
C16A N12 C16B 106.3(13) . 2_765 ?
C16A N12 C16B 35.6(9) 2_765 2_765 ?
C16B N12 C16B 82.3(16) . 2_765 ?
C16A N12 C13A 102.2(14) . . ?
C16A N12 C13A 106.9(15) 2_765 . ?
C16A N12 C13A 106.9(15) . 2_765 ?
C16A N12 C13A 102.2(14) 2_765 2_765 ?
C13A N12 C13A 89(2) . 2_765 ?
C14A C13A N12 120(2) . . ?
C14A C13A H13A 107.3 . . ?
N12 C13A H13A 107.3 . . ?
C14A C13A H13B 107.3 . . ?
N12 C13A H13B 107.3 . . ?
H13A C13A H13B 106.9 . . ?
C13A C14A C15A 94(2) . . ?
C13A C14A H14A 113.0 . . ?
C15A C14A H14A 113.0 . . ?
C13A C14A H14B 113.0 . . ?
C15A C14A H14B 113.0 . . ?
H14A C14A H14B 110.4 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N12 C13B C14B 114(2) . . ?
N12 C13B H13C 108.8 . . ?
C14B C13B H13C 108.8 . . ?
N12 C13B H13D 108.8 . . ?
C14B C13B H13D 108.8 . . ?
H13C C13B H13D 107.6 . . ?
C13B C14B C15B 101(2) . . ?
C13B C14B H14C 111.5 . . ?
C15B C14B H14C 111.5 . . ?
C13B C14B H14D 111.5 . . ?
C15B C14B H14D 111.5 . . ?
H14C C14B H14D 109.3 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N12 C16A C17A 112.6(18) . . ?
N12 C16A H16A 109.1 . . ?
C17A C16A H16A 109.1 . . ?
N12 C16A H16B 109.1 . . ?
C17A C16A H16B 109.1 . . ?
H16A C16A H16B 107.8 . . ?
C16A C17A C18 111(2) . . ?
C16A C17A H17A 109.4 . . ?
C18 C17A H17A 109.4 . . ?
C16A C17A H17B 109.4 . . ?
C18 C17A H17B 109.4 . . ?
H17A C17A H17B 108.0 . . ?
N12 C16B C17B 116.3(18) . . ?
N12 C16B C16B 48.8(8) . 2_765 ?
C17B C16B C16B 157(3) . 2_765 ?
N12 C16B H16C 108.2 . . ?
C17B C16B H16C 108.2 . . ?
C16B C16B H16C 68.7 2_765 . ?
N12 C16B H16D 108.2 . . ?
C17B C16B H16D 108.2 . . ?
C16B C16B H16D 93.8 2_765 . ?
H16C C16B H16D 107.4 . . ?
C18 C17B C16B 111(2) . . ?
C18 C17B H17C 109.4 . . ?
C16B C17B H17C 109.4 . . ?
C18 C17B H17D 109.4 . . ?
C16B C17B H17D 109.4 . . ?
H17C C17B H17D 108.0 . . ?
C17A C18 H18A 109.5 . . ?
C17A C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17A C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.051


# start Validation Reply Form
_vrf_PLAT029_TPrAMndca_c1_p0     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.795 Why?  
RESPONSE: The use of a diamond anvil cell significantly reduces the fraction
of reciprocal space from which reflection data can be acquired.
;
_vrf_PLAT412_TPrAMndca_c1_p0     
;
PROBLEM: Short Intra XH3 .. XHn     H17C     ..H18C     .       1.50 Ang. 
RESPONSE: Due to the disorder in the propyl groups, the average positions 
of the CH3 and CH2 groups are close.
;
_vrf_PLAT242_TPrAMndca_c1_p0     
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C18 Check   
RESPONSE: The data quality is not sufficient to correctly constrain the
disorder and thermal parameters of the dca ligand and TPrA cation.
;
_vrf_PLAT341_TPrAMndca_c1_p0     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.0195 Ang.  
RESPONSE: The C-C bonds are located in the TPrA cation and disorder can 
account for the low bond precision.
;
_vrf_PLAT911_TPrAMndca_c1_p0     
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        474 Report
RESPONSE: The use of a diamond anvil cell significantly reduces the fraction
of reciprocal space from which reflection data can be acquired.
;
_vrf_PLAT090_TPrAMndca_c1_p0     
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       7.27 Note  
RESPONSE: Due to the high-pressure setup, there was not a sufficient 
number of reflections to give a good data/parameter for such a large
number of atoms in the unit cell.
;
_vrf_PLAT241_TPrAMndca_c1_p0     
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N4 Check
RESPONSE: Due to the disorder in the ligands and TPrA groups, there may
be large differences in thermal parameters, especially as some atoms were
split into two sites with isotropic thermal parameters, while others kept 
the anisotropic thermal parameter refinement.
;
_vrf_PLAT260_TPrAMndca_c1_p0     
;
PROBLEM: Large Average Ueq of Residue Including       N12      0.107 Check  
RESPONSE: This is the central N of the TPrA group, and as the propyl groups
are disordered or with large thermal parameters, the thermal parameter of 
the N is likely to be also high.
;
_vrf_PLAT329_TPrAMndca_c1_p0     
;
PROBLEM: Carbon Atom Hybridisation Unclear for ..........       C14B Check
RESPONSE: C14B is a CH2 group, part of the disordered propyl group. The 
disorder may give non-ideal bonding distances between the carbon atoms.
;
_vrf_PLAT913_TPrAMndca_c1_p0     
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          8 Note  
RESPONSE: The beam intensity was selected to allow for a few overexposed
reflections to obtain good intensity statistics for higher angle data.
The overexposed reflections were omitted from the data integration.
;
_vrf_PLAT915_TPrAMndca_c1_p0     
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         73 %  
RESPONSE: Due to the collection within a diamond-anvil cell, it was not possible
to collect enough redundancy and full data coverage to reliably determine
the absolute structure. 
;
####################################################################### 
# 
# 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_TPrAMndca_c2_p15
_database_code_depnum_ccdc_archive 'CCDC 1910492'
loop_
_audit_author_name
_audit_author_address
'Ines Collings'
;Empa
Switzerland
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 Mn N10'
_chemical_formula_sum            'C18 H28 Mn N10'
_chemical_formula_weight         439.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.1790 0.2615 '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                   15.263(2)
_cell_length_b                   14.4698(12)
_cell_length_c                   16.710(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.324(17)
_cell_angle_gamma                90
_cell_volume                     3690.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    911
_cell_measurement_theta_min      1.7650
_cell_measurement_theta_max      13.0620

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.177
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_pressure         '3.75 GPa'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            7721
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.745
_diffrn_reflns_theta_max         14.335
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.573
_diffrn_measured_fraction_theta_full 0.575
_diffrn_reflns_Laue_measured_fraction_max 0.573
_diffrn_reflns_Laue_measured_fraction_full 0.575
_diffrn_reflns_point_group_measured_fraction_max 0.573
_diffrn_reflns_point_group_measured_fraction_full 0.575
_reflns_number_total             3878
_reflns_number_gt                2264
_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       'ESRF SPEC OSCILLATION Macro'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXLE-2011 (Huebschle, 2011)'
_computing_publication_material  CrystalMaker
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3878
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.1045
_refine_ls_wR_factor_ref         0.3075
_refine_ls_wR_factor_gt          0.2680
_refine_ls_goodness_of_fit_ref   1.551
_refine_ls_restrained_S_all      1.551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.19007(11) 0.50516(7) 0.21209(11) 0.0645(8) Uani 1 1 d . . . . .
Mn2 Mn 0.30794(11) 0.49449(7) 0.71145(11) 0.0647(8) Uani 1 1 d . . . . .
C1 C 0.3696(9) 0.3867(6) 0.2386(8) 0.078(2) Uiso 1 1 d . . . . .
N1 N 0.3035(7) 0.4177(5) 0.2191(7) 0.091(2) Uiso 1 1 d . . . . .
C2 C 0.5139(7) 0.3844(5) 0.2684(6) 0.0624(19) Uiso 1 1 d . . . . .
N2 N 0.4414(6) 0.3428(5) 0.2585(6) 0.084(2) Uiso 1 1 d . . . . .
N3 N 0.5828(7) 0.4126(5) 0.2817(6) 0.083(2) Uiso 1 1 d . . . . .
C3 C 0.1097(7) 0.3086(5) 0.2377(7) 0.062(2) Uiso 1 1 d . . . . .
N4 N 0.1088(7) 0.3802(5) 0.2113(7) 0.085(2) Uiso 1 1 d . . . . .
C4 C 0.1644(8) 0.1730(5) 0.2735(7) 0.073(2) Uiso 1 1 d . . . . .
N6 N 0.2149(7) 0.1161(5) 0.2873(7) 0.093(2) Uiso 1 1 d . . . . .
C6 C 0.2573(12) 0.5007(6) 0.5339(10) 0.073(3) Uiso 1 1 d . . . . .
N5 N 0.0992(7) 0.2270(4) 0.2663(6) 0.081(2) Uiso 1 1 d . . . . .
C5 C 0.1948(11) 0.5054(6) 0.4055(11) 0.097(3) Uiso 1 1 d . . . . .
N8A N 0.194(3) 0.4787(17) 0.484(3) 0.157(12) Uiso 0.5 1 d . . P A 1
N8B N 0.1920(14) 0.5330(11) 0.4832(14) 0.085(5) Uiso 0.5 1 d . . P A 2
C8 C -0.1246(9) 0.6220(6) 0.2704(8) 0.088(3) Uiso 1 1 d . . . . .
N7 N 0.1867(8) 0.5033(4) 0.3414(8) 0.084(2) Uiso 1 1 d . . . . .
C7 C 0.0144(7) 0.6262(5) 0.2335(7) 0.070(2) Uiso 1 1 d . . . . .
N9 N 0.3111(11) 0.4951(5) 0.5803(10) 0.104(4) Uiso 1 1 d . . . . .
C9 C 0.2399(7) 0.4935(5) 0.0330(7) 0.074(2) Uiso 1 1 d . . . . .
N10 N 0.0793(6) 0.5977(4) 0.2114(6) 0.077(2) Uiso 1 1 d . . . . .
C10 C 0.3010(9) 0.4874(6) -0.0902(10) 0.089(3) Uiso 1 1 d . . . . .
N11 N -0.0564(6) 0.6655(5) 0.2499(6) 0.092(2) Uiso 1 1 d . . . . .
C11 C 0.3879(7) 0.3025(5) 0.7383(7) 0.065(2) Uiso 1 1 d . . . . .
N12 N -0.1914(8) 0.5927(5) 0.2918(7) 0.101(3) Uiso 1 1 d . . . . .
C12 C 0.3332(8) 0.1646(6) 0.7750(8) 0.083(3) Uiso 1 1 d . . . . .
N13 N 0.1904(8) 0.4997(4) 0.0788(8) 0.095(3) Uiso 1 1 d . . . . .
N14A N 0.2991(16) 0.4573(13) -0.0153(15) 0.109(7) Uiso 0.5 1 d . . P B 1
N14B N 0.3094(17) 0.5093(12) -0.0165(17) 0.100(6) Uiso 0.5 1 d . . P B 2
N16 N 0.3898(6) 0.3713(4) 0.7077(6) 0.076(2) Uiso 1 1 d . . . . .
N15 N 0.3048(7) 0.4854(4) -0.1595(7) 0.084(2) Uiso 1 1 d . . . . .
N17 N 0.3973(7) 0.2218(5) 0.7705(7) 0.093(2) Uiso 1 1 d . . . . .
N18 N 0.2867(7) 0.1046(5) 0.7861(7) 0.094(2) Uiso 1 1 d . . . . .
N19 N 0.4948(6) 0.2505(5) 0.0054(6) 0.077(2) Uiso 1 1 d . . . . .
C13A C 0.4202(15) 0.2770(12) 0.0450(15) 0.074(5) Uiso 0.5 1 d . . P C 1
H13A H 0.376583 0.293567 0.005034 0.089 Uiso 0.5 1 calc R U P C 1
H13B H 0.433783 0.332690 0.074929 0.089 Uiso 0.5 1 calc R U P C 1
C14A C 0.381(2) 0.2129(15) 0.099(2) 0.097(7) Uiso 0.5 1 d . . P C 1
H14A H 0.409810 0.218984 0.150362 0.116 Uiso 0.5 1 calc R U P C 1
H14B H 0.392664 0.151025 0.079390 0.116 Uiso 0.5 1 calc R U P C 1
C15B C 0.284(2) 0.2209(16) 0.112(2) 0.089(8) Uiso 0.5 1 d . . P C 1
H15D H 0.269897 0.196101 0.163685 0.134 Uiso 0.5 1 calc R U P C 1
H15E H 0.253481 0.186942 0.071332 0.134 Uiso 0.5 1 calc R U P C 1
H15F H 0.267301 0.284730 0.109767 0.134 Uiso 0.5 1 calc R U P C 1
C13B C 0.4238(16) 0.2285(12) 0.0731(16) 0.073(5) Uiso 0.5 1 d . . P C 2
H13C H 0.421006 0.161784 0.078193 0.087 Uiso 0.5 1 calc R U P C 2
H13D H 0.447548 0.251755 0.123182 0.087 Uiso 0.5 1 calc R U P C 2
C14B C 0.341(2) 0.2586(15) 0.0682(19) 0.093(6) Uiso 0.5 1 d . . P C 2
H14C H 0.316317 0.231845 0.019969 0.111 Uiso 0.5 1 calc R U P C 2
H14D H 0.344194 0.324776 0.059451 0.111 Uiso 0.5 1 calc R U P C 2
C15A C 0.278(2) 0.2432(18) 0.133(2) 0.092(8) Uiso 0.5 1 d . . P C 2
H15A H 0.308783 0.227692 0.180985 0.138 Uiso 0.5 1 calc R U P C 2
H15B H 0.239578 0.193391 0.117991 0.138 Uiso 0.5 1 calc R U P C 2
H15C H 0.244419 0.298395 0.140694 0.138 Uiso 0.5 1 calc R U P C 2
C16 C 0.4685(11) 0.1700(8) -0.0492(11) 0.122(4) Uiso 1 1 d . . . . .
H16A H 0.405706 0.178518 -0.054065 0.146 Uiso 1 1 calc R U . D 1
H16B H 0.491774 0.189527 -0.100388 0.146 Uiso 1 1 calc R U . D 1
C17A C 0.475(2) 0.0928(18) -0.053(3) 0.149(11) Uiso 0.5 1 d . . P E 1
H17A H 0.427952 0.068692 -0.020122 0.179 Uiso 0.5 1 calc R U P E 1
H17B H 0.528850 0.078426 -0.024252 0.179 Uiso 0.5 1 calc R U P E 1
C17B C 0.5223(17) 0.1161(12) -0.0843(17) 0.092(6) Uiso 0.5 1 d . . P E 2
H17C H 0.564281 0.093069 -0.045300 0.110 Uiso 0.5 1 calc R U P E 2
H17D H 0.554373 0.150967 -0.124107 0.110 Uiso 0.5 1 calc R U P E 2
C18 C 0.4762(10) 0.0324(6) -0.1258(9) 0.099(3) Uiso 1 1 d . . . . .
H18A H 0.417965 0.010935 -0.137211 0.148 Uiso 1 1 calc R U . E 1
H18B H 0.513954 -0.019665 -0.116414 0.148 Uiso 1 1 calc R U . E 1
H18C H 0.497589 0.067161 -0.170583 0.148 Uiso 1 1 calc R U . E 1
C19 C 0.5852(13) 0.2292(9) 0.0496(12) 0.137(5) Uiso 1 1 d . . . . .
H19A H 0.580237 0.172322 0.080045 0.165 Uiso 1 1 calc R U . . .
H19B H 0.631132 0.221166 0.010363 0.165 Uiso 1 1 calc R U . . .
C20 C 0.6051(10) 0.2965(7) 0.0971(10) 0.104(3) Uiso 1 1 d . . . . .
H20A H 0.576171 0.289627 0.148265 0.125 Uiso 1 1 calc R U . . .
H20B H 0.588649 0.355417 0.073812 0.125 Uiso 1 1 calc R U . . .
C21 C 0.7109(10) 0.2888(7) 0.1073(11) 0.113(4) Uiso 1 1 d . . . . .
H21A H 0.728316 0.225244 0.103141 0.170 Uiso 1 1 calc R U . . .
H21B H 0.727898 0.312477 0.158774 0.170 Uiso 1 1 calc R U . . .
H21C H 0.738844 0.324133 0.066098 0.170 Uiso 1 1 calc R U . . .
C22B C 0.519(2) 0.3210(15) -0.064(2) 0.109(8) Uiso 0.5 1 d . . P C 1
H22C H 0.582045 0.321512 -0.067442 0.131 Uiso 0.5 1 calc R U P C 1
H22D H 0.497616 0.293083 -0.113494 0.131 Uiso 0.5 1 calc R U P C 1
C23B C 0.495(3) 0.4051(18) -0.067(3) 0.155(11) Uiso 0.5 1 d . . P C 1
H23C H 0.510032 0.432547 -0.015593 0.185 Uiso 0.5 1 calc R U P C 1
H23D H 0.431289 0.405578 -0.070525 0.185 Uiso 0.5 1 calc R U P C 1
C22A C 0.4737(16) 0.3368(11) -0.0305(16) 0.078(5) Uiso 0.5 1 d . . P C 2
H22A H 0.460652 0.380823 0.011582 0.094 Uiso 0.5 1 calc R U P C 2
H22B H 0.420994 0.329200 -0.062511 0.094 Uiso 0.5 1 calc R U P C 2
C23A C 0.544(2) 0.3766(16) -0.0825(18) 0.106(7) Uiso 0.5 1 d . . P C 2
H23A H 0.595571 0.386685 -0.049325 0.127 Uiso 0.5 1 calc R U P C 2
H23B H 0.559432 0.330439 -0.122089 0.127 Uiso 0.5 1 calc R U P C 2
C24 C 0.5252(9) 0.4621(6) -0.1244(9) 0.094(3) Uiso 1 1 d . . . . .
H24A H 0.509109 0.438229 -0.176049 0.141 Uiso 1 1 calc R U . C 1
H24B H 0.587817 0.466148 -0.120430 0.141 Uiso 1 1 calc R U . C 1
H24C H 0.500158 0.522490 -0.117693 0.141 Uiso 1 1 calc R U . C 1
N20 N 0.4964(5) 0.2516(4) 0.5035(5) 0.0546(15) Uiso 1 1 d . . . . .
C25A C 0.5328(13) 0.3025(8) 0.5731(13) 0.046(3) Uiso 0.5 1 d . . P F 1
H25A H 0.590774 0.278588 0.585108 0.055 Uiso 0.5 1 calc R U P F 1
H25B H 0.496158 0.290816 0.619272 0.055 Uiso 0.5 1 calc R U P F 1
C26A C 0.539(2) 0.4078(13) 0.560(2) 0.080(5) Uiso 0.5 1 d . . P F 1
H26A H 0.571730 0.418438 0.511402 0.096 Uiso 0.5 1 calc R U P F 1
H26B H 0.480616 0.431445 0.551894 0.096 Uiso 0.5 1 calc R U P F 1
C25B C 0.511(3) 0.3532(19) 0.528(3) 0.116(9) Uiso 0.5 1 d . . P F 2
H25C H 0.534111 0.386066 0.482497 0.139 Uiso 0.5 1 calc R U P F 2
H25D H 0.453932 0.379922 0.539932 0.139 Uiso 0.5 1 calc R U P F 2
C26B C 0.570(4) 0.371(2) 0.598(4) 0.165(15) Uiso 0.5 1 d . . P F 2
H26C H 0.548023 0.335710 0.643464 0.198 Uiso 0.5 1 calc R U P F 2
H26D H 0.627435 0.346734 0.585642 0.198 Uiso 0.5 1 calc R U P F 2
C27 C 0.5793(9) 0.4611(6) 0.6220(8) 0.084(3) Uiso 1 1 d . . . . .
H27A H 0.585585 0.523877 0.604323 0.127 Uiso 1 1 calc R U . F 1
H27B H 0.636049 0.436007 0.634367 0.127 Uiso 1 1 calc R U . F 1
H27C H 0.543390 0.459423 0.668919 0.127 Uiso 1 1 calc R U . F 1
C28A C 0.4881(10) 0.1525(7) 0.5257(10) 0.035(2) Uiso 0.5 1 d . . P F 1
H28A H 0.545505 0.130165 0.541575 0.043 Uiso 0.5 1 calc R U P F 1
H28B H 0.470602 0.118367 0.478267 0.043 Uiso 0.5 1 calc R U P F 1
C29B C 0.4229(10) 0.1291(7) 0.5933(10) 0.040(3) Uiso 0.5 1 d . . P F 1
H29C H 0.437414 0.166267 0.639911 0.048 Uiso 0.5 1 calc R U P F 1
H29D H 0.364392 0.146364 0.576028 0.048 Uiso 0.5 1 calc R U P F 1
C28B C 0.467(2) 0.1922(14) 0.573(2) 0.113(8) Uiso 0.5 1 d . . P F 2
H28C H 0.506521 0.203063 0.617971 0.136 Uiso 0.5 1 calc R U P F 2
H28D H 0.409123 0.211266 0.588870 0.136 Uiso 0.5 1 calc R U P F 2
C29A C 0.466(2) 0.0994(15) 0.557(2) 0.125(8) Uiso 0.5 1 d . . P F 2
H29A H 0.526375 0.079198 0.550358 0.150 Uiso 0.5 1 calc R U P F 2
H29B H 0.437370 0.091099 0.505129 0.150 Uiso 0.5 1 calc R U P F 2
C30 C 0.4224(9) 0.0347(5) 0.6161(8) 0.088(3) Uiso 1 1 d . . . . .
H30A H 0.480953 0.015386 0.628948 0.132 Uiso 1 1 calc R U . F 1
H30B H 0.400148 -0.002030 0.572619 0.132 Uiso 1 1 calc R U . F 1
H30C H 0.385646 0.026763 0.662010 0.132 Uiso 1 1 calc R U . F 1
C31A C 0.589(2) 0.2152(15) 0.481(2) 0.115(7) Uiso 0.5 1 d . . P F 1
H31A H 0.620565 0.205986 0.530515 0.138 Uiso 0.5 1 calc R U P F 1
H31B H 0.580300 0.154504 0.457308 0.138 Uiso 0.5 1 calc R U P F 1
C32A C 0.6436(17) 0.2633(13) 0.4303(17) 0.095(6) Uiso 0.5 1 d . . P F 1
H32A H 0.668155 0.315413 0.459305 0.114 Uiso 0.5 1 calc R U P F 1
H32B H 0.609274 0.287698 0.386096 0.114 Uiso 0.5 1 calc R U P F 1
C33B C 0.7161(18) 0.2072(13) 0.398(2) 0.087(6) Uiso 0.5 1 d . . P F 1
H33D H 0.693452 0.165209 0.358370 0.131 Uiso 0.5 1 calc R U P F 1
H33E H 0.743181 0.172815 0.440448 0.131 Uiso 0.5 1 calc R U P F 1
H33F H 0.758622 0.247129 0.373734 0.131 Uiso 0.5 1 calc R U P F 1
C31B C 0.5464(12) 0.2584(9) 0.4275(12) 0.049(3) Uiso 0.5 1 d . . P F 2
H31C H 0.557352 0.322886 0.415182 0.058 Uiso 0.5 1 calc R U P F 2
H31D H 0.512077 0.232146 0.384091 0.058 Uiso 0.5 1 calc R U P F 2
C32B C 0.6388(13) 0.2037(10) 0.4355(14) 0.063(4) Uiso 0.5 1 d . . P F 2
H32C H 0.659925 0.206270 0.490350 0.075 Uiso 0.5 1 calc R U P F 2
H32D H 0.631072 0.139327 0.420843 0.075 Uiso 0.5 1 calc R U P F 2
C33A C 0.7047(13) 0.2494(12) 0.3799(14) 0.063(4) Uiso 0.5 1 d . . P F 2
H33A H 0.753445 0.208608 0.371887 0.095 Uiso 0.5 1 calc R U P F 2
H33B H 0.724986 0.306033 0.403496 0.095 Uiso 0.5 1 calc R U P F 2
H33C H 0.677069 0.262320 0.329405 0.095 Uiso 0.5 1 calc R U P F 2
C34A C 0.449(3) 0.247(2) 0.436(3) 0.176(14) Uiso 0.5 1 d . . P F 1
H34A H 0.444635 0.182762 0.419697 0.211 Uiso 0.5 1 calc R U P F 1
H34B H 0.479905 0.279951 0.394177 0.211 Uiso 0.5 1 calc R U P F 1
C35B C 0.359(3) 0.286(2) 0.443(3) 0.135(13) Uiso 0.5 1 d . . P F 1
H35C H 0.366674 0.352204 0.449659 0.162 Uiso 0.5 1 calc R U P F 1
H35D H 0.336612 0.263642 0.493786 0.162 Uiso 0.5 1 calc R U P F 1
C36B C 0.282(3) 0.276(2) 0.384(3) 0.137(11) Uiso 0.5 1 d . . P F 1
H36D H 0.229302 0.298372 0.408446 0.205 Uiso 0.5 1 calc R U P F 1
H36E H 0.274895 0.212080 0.370164 0.205 Uiso 0.5 1 calc R U P F 1
H36F H 0.293880 0.311242 0.336684 0.205 Uiso 0.5 1 calc R U P F 1
C34B C 0.4049(12) 0.2919(7) 0.4866(12) 0.036(3) Uiso 0.5 1 d . . P F 2
H34C H 0.412871 0.354237 0.466718 0.044 Uiso 0.5 1 calc R U P F 2
H34D H 0.374904 0.296829 0.537469 0.044 Uiso 0.5 1 calc R U P F 2
C35A C 0.3416(14) 0.2403(9) 0.4268(13) 0.047(3) Uiso 0.5 1 d . . P F 2
H35A H 0.371263 0.226170 0.377061 0.057 Uiso 0.5 1 calc R U P F 2
H35B H 0.320128 0.183263 0.450012 0.057 Uiso 0.5 1 calc R U P F 2
C36A C 0.2649(14) 0.3099(11) 0.4123(14) 0.065(4) Uiso 0.5 1 d . . P F 2
H36A H 0.283494 0.357075 0.375714 0.098 Uiso 0.5 1 calc R U P F 2
H36B H 0.248597 0.337705 0.462159 0.098 Uiso 0.5 1 calc R U P F 2
H36C H 0.215499 0.277652 0.389994 0.098 Uiso 0.5 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 2.147(10) . ?
Mn1 N10 2.158(8) . ?
Mn1 N7 2.162(14) . ?
Mn1 N6 2.164(9) 2 ?
Mn1 N4 2.193(8) . ?
Mn1 N13 2.228(14) . ?
Mn2 N3 2.145(10) 3_666 ?
Mn2 N18 2.151(9) 2_556 ?
Mn2 N15 2.162(12) 1_556 ?
Mn2 N16 2.178(7) . ?
Mn2 N12 2.181(11) 3_566 ?
Mn2 N9 2.192(17) . ?
C1 N1 1.150(17) . ?
C1 N2 1.308(16) . ?
C2 N3 1.149(15) . ?
C2 N2 1.269(14) . ?
C3 N4 1.126(9) . ?
C3 N5 1.284(9) . ?
C4 N6 1.151(14) . ?
C4 N5 1.270(14) . ?
C6 N9 1.13(2) . ?
C6 N8A 1.31(5) . ?
C6 N8B 1.39(3) . ?
C5 N7 1.08(2) . ?
C5 N8B 1.36(3) . ?
C5 N8A 1.37(4) . ?
C8 N12 1.163(12) . ?
C8 N11 1.265(12) . ?
C7 N10 1.136(11) . ?
C7 N11 1.252(12) . ?
C9 N13 1.082(11) . ?
C9 N14A 1.324(19) . ?
C9 N14B 1.37(2) . ?
C10 N15 1.159(18) . ?
C10 N14B 1.28(3) . ?
C10 N14A 1.33(3) . ?
C11 N16 1.121(9) . ?
C11 N17 1.293(11) . ?
C12 N18 1.137(11) . ?
C12 N17 1.284(13) . ?
N19 C13A 1.375(17) . ?
N19 C22A 1.42(2) . ?
N19 C16 1.531(18) . ?
N19 C19 1.59(2) . ?
N19 C22B 1.59(3) . ?
N19 C13B 1.60(2) . ?
C13A C14A 1.43(3) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15B 1.50(4) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C13B C14B 1.33(4) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15A 1.47(3) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16 C17A 1.12(2) . ?
C16 C17B 1.28(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17A C18 1.50(4) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17B C18 1.56(3) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.29(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.63(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22B C23B 1.27(3) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23B C24 1.35(3) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C22A C23A 1.50(3) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A C24 1.45(3) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N20 C34A 1.34(6) . ?
N20 C25A 1.48(3) . ?
N20 C28A 1.486(12) . ?
N20 C31B 1.488(15) . ?
N20 C28B 1.51(2) . ?
N20 C34B 1.54(2) . ?
N20 C25B 1.54(3) . ?
N20 C31A 1.55(3) . ?
C25A C26A 1.54(2) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A C27 1.42(4) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C25B C26B 1.50(8) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B C27 1.37(4) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28A C29B 1.547(15) . ?
C28A C31A 1.94(3) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29B C30 1.419(13) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C28B C29A 1.37(3) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29A C30 1.52(3) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31A C32A 1.38(3) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A C33B 1.48(3) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C31B C32B 1.62(3) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B C33A 1.52(2) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C34A C35B 1.50(6) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C35B C36B 1.53(6) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C34B C35A 1.57(3) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C35A C36A 1.56(3) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?

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
N1 Mn1 N10 176.4(4) . . ?
N1 Mn1 N7 87.8(4) . . ?
N10 Mn1 N7 89.4(4) . . ?
N1 Mn1 N6 84.1(4) . 2 ?
N10 Mn1 N6 93.7(3) . 2 ?
N7 Mn1 N6 91.4(4) . 2 ?
N1 Mn1 N4 88.3(3) . . ?
N10 Mn1 N4 93.9(3) . . ?
N7 Mn1 N4 88.8(4) . . ?
N6 Mn1 N4 172.3(3) 2 . ?
N1 Mn1 N13 91.5(4) . . ?
N10 Mn1 N13 91.3(4) . . ?
N7 Mn1 N13 177.0(3) . . ?
N6 Mn1 N13 91.5(4) 2 . ?
N4 Mn1 N13 88.2(4) . . ?
N3 Mn2 N18 93.3(3) 3_666 2_556 ?
N3 Mn2 N15 90.3(4) 3_666 1_556 ?
N18 Mn2 N15 90.4(4) 2_556 1_556 ?
N3 Mn2 N16 93.9(3) 3_666 . ?
N18 Mn2 N16 172.8(4) 2_556 . ?
N15 Mn2 N16 89.7(3) 1_556 . ?
N3 Mn2 N12 176.1(3) 3_666 3_566 ?
N18 Mn2 N12 83.2(4) 2_556 3_566 ?
N15 Mn2 N12 88.1(4) 1_556 3_566 ?
N16 Mn2 N12 89.7(3) . 3_566 ?
N3 Mn2 N9 91.7(5) 3_666 . ?
N18 Mn2 N9 92.0(5) 2_556 . ?
N15 Mn2 N9 176.8(3) 1_556 . ?
N16 Mn2 N9 87.6(4) . . ?
N12 Mn2 N9 90.0(5) 3_566 . ?
N1 C1 N2 173.8(14) . . ?
C1 N1 Mn1 162.0(12) . . ?
N3 C2 N2 171.9(12) . . ?
C2 N2 C1 122.1(9) . . ?
C2 N3 Mn2 160.8(9) . 3_666 ?
N4 C3 N5 172.0(11) . . ?
C3 N4 Mn1 138.7(10) . . ?
N6 C4 N5 169.3(10) . . ?
C4 N6 Mn1 168.6(10) . 2_545 ?
N9 C6 N8A 161.7(17) . . ?
N9 C6 N8B 164.1(14) . . ?
C4 N5 C3 120.1(9) . . ?
N7 C5 N8B 162.4(16) . . ?
N7 C5 N8A 160.7(19) . . ?
C6 N8A C5 122(3) . . ?
C5 N8B C6 117.3(15) . . ?
N12 C8 N11 171.4(10) . . ?
C5 N7 Mn1 171.7(13) . . ?
N10 C7 N11 171.9(11) . . ?
C6 N9 Mn2 131.9(10) . . ?
N13 C9 N14A 161.1(12) . . ?
N13 C9 N14B 163.9(14) . . ?
C7 N10 Mn1 155.2(8) . . ?
N15 C10 N14B 164.4(14) . . ?
N15 C10 N14A 159.4(13) . . ?
C7 N11 C8 123.0(9) . . ?
N16 C11 N17 171.7(9) . . ?
C8 N12 Mn2 156.8(10) . 3_566 ?
N18 C12 N17 168.0(15) . . ?
C9 N13 Mn1 135.7(14) . . ?
C9 N14A C10 118(2) . . ?
C10 N14B C9 118(2) . . ?
C11 N16 Mn2 134.2(6) . . ?
C10 N15 Mn2 174.9(8) . 1_554 ?
C12 N17 C11 121.5(12) . . ?
C12 N18 Mn2 171.3(12) . 2_546 ?
C13A N19 C16 106.5(13) . . ?
C22A N19 C16 111.0(16) . . ?
C13A N19 C19 123.3(17) . . ?
C22A N19 C19 124.0(12) . . ?
C16 N19 C19 110.7(9) . . ?
C13A N19 C22B 111.4(14) . . ?
C16 N19 C22B 96.4(16) . . ?
C19 N19 C22B 105.2(14) . . ?
C22A N19 C13B 108.6(11) . . ?
C16 N19 C13B 95.4(11) . . ?
C19 N19 C13B 102.8(14) . . ?
N19 C13A C14A 118.3(19) . . ?
N19 C13A H13A 107.7 . . ?
C14A C13A H13A 107.7 . . ?
N19 C13A H13B 107.7 . . ?
C14A C13A H13B 107.7 . . ?
H13A C13A H13B 107.1 . . ?
C13A C14A C15B 118(3) . . ?
C13A C14A H14A 107.9 . . ?
C15B C14A H14A 107.9 . . ?
C13A C14A H14B 107.9 . . ?
C15B C14A H14B 107.9 . . ?
H14A C14A H14B 107.2 . . ?
C14A C15B H15D 109.5 . . ?
C14A C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14A C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C13B N19 122(2) . . ?
C14B C13B H13C 106.8 . . ?
N19 C13B H13C 106.8 . . ?
C14B C13B H13D 106.8 . . ?
N19 C13B H13D 106.8 . . ?
H13C C13B H13D 106.6 . . ?
C13B C14B C15A 122(3) . . ?
C13B C14B H14C 106.8 . . ?
C15A C14B H14C 106.8 . . ?
C13B C14B H14D 106.8 . . ?
C15A C14B H14D 106.8 . . ?
H14C C14B H14D 106.7 . . ?
C14B C15A H15A 109.5 . . ?
C14B C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14B C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17A C16 N19 140(3) . . ?
C17B C16 N19 124.9(19) . . ?
C17A C16 H16A 102.1 . . ?
N19 C16 H16A 102.1 . . ?
C17A C16 H16B 102.1 . . ?
N19 C16 H16B 102.1 . . ?
H16A C16 H16B 104.8 . . ?
C16 C17A C18 129(4) . . ?
C16 C17A H17A 105.1 . . ?
C18 C17A H17A 105.1 . . ?
C16 C17A H17B 105.1 . . ?
C18 C17A H17B 105.1 . . ?
H17A C17A H17B 105.9 . . ?
C16 C17B C18 113(2) . . ?
C16 C17B H17C 109.0 . . ?
C18 C17B H17C 109.0 . . ?
C16 C17B H17D 109.0 . . ?
C18 C17B H17D 109.0 . . ?
H17C C17B H17D 107.8 . . ?
C17A C18 H18A 109.5 . . ?
C17A C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17A C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N19 109.9(13) . . ?
C20 C19 H19A 109.7 . . ?
N19 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
N19 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C19 C20 C21 104.1(12) . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 109.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23B C22B N19 125(2) . . ?
C23B C22B H22C 106.1 . . ?
N19 C22B H22C 106.1 . . ?
C23B C22B H22D 106.1 . . ?
N19 C22B H22D 106.1 . . ?
H22C C22B H22D 106.3 . . ?
C22B C23B C24 121(3) . . ?
C22B C23B H23C 107.2 . . ?
C24 C23B H23C 107.2 . . ?
C22B C23B H23D 107.2 . . ?
C24 C23B H23D 107.2 . . ?
H23C C23B H23D 106.8 . . ?
N19 C22A C23A 114.9(18) . . ?
N19 C22A H22A 108.5 . . ?
C23A C22A H22A 108.5 . . ?
N19 C22A H22B 108.5 . . ?
C23A C22A H22B 108.5 . . ?
H22A C22A H22B 107.5 . . ?
C24 C23A C22A 118(2) . . ?
C24 C23A H23A 107.9 . . ?
C22A C23A H23A 107.9 . . ?
C24 C23A H23B 107.9 . . ?
C22A C23A H23B 107.9 . . ?
H23A C23A H23B 107.2 . . ?
C23B C24 H24A 109.5 . . ?
C23B C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23B C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C34A N20 C25A 152.2(17) . . ?
C34A N20 C28A 96.6(16) . . ?
C25A N20 C28A 108.4(12) . . ?
C31B N20 C28B 147.8(11) . . ?
C31B N20 C34B 106.7(12) . . ?
C28B N20 C34B 95.0(14) . . ?
C31B N20 C25B 95.3(13) . . ?
C28B N20 C25B 112.2(18) . . ?
C34B N20 C25B 79.3(17) . . ?
C34A N20 C31A 105(2) . . ?
C25A N20 C31A 91.4(17) . . ?
C28A N20 C31A 79.2(9) . . ?
N20 C25A C26A 114(2) . . ?
N20 C25A H25A 108.7 . . ?
C26A C25A H25A 108.7 . . ?
N20 C25A H25B 108.7 . . ?
C26A C25A H25B 108.7 . . ?
H25A C25A H25B 107.6 . . ?
C27 C26A C25A 118(3) . . ?
C27 C26A H26A 107.9 . . ?
C25A C26A H26A 107.9 . . ?
C27 C26A H26B 107.9 . . ?
C25A C26A H26B 107.9 . . ?
H26A C26A H26B 107.2 . . ?
C26B C25B N20 117(3) . . ?
C26B C25B H25C 108.0 . . ?
N20 C25B H25C 108.0 . . ?
C26B C25B H25D 108.0 . . ?
N20 C25B H25D 108.0 . . ?
H25C C25B H25D 107.3 . . ?
C27 C26B C25B 117(4) . . ?
C27 C26B H26C 108.1 . . ?
C25B C26B H26C 108.1 . . ?
C27 C26B H26D 108.1 . . ?
C25B C26B H26D 108.1 . . ?
H26C C26B H26D 107.3 . . ?
C26A C27 H27A 109.5 . . ?
C26A C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26A C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N20 C28A C29B 116.7(8) . . ?
N20 C28A C31A 51.9(8) . . ?
C29B C28A C31A 154.0(16) . . ?
N20 C28A H28A 108.1 . . ?
C29B C28A H28A 108.1 . . ?
C31A C28A H28A 62.9 . . ?
N20 C28A H28B 108.1 . . ?
C29B C28A H28B 108.1 . . ?
C31A C28A H28B 97.8 . . ?
H28A C28A H28B 107.3 . . ?
C30 C29B C28A 114.3(9) . . ?
C30 C29B H29C 108.7 . . ?
C28A C29B H29C 108.7 . . ?
C30 C29B H29D 108.7 . . ?
C28A C29B H29D 108.7 . . ?
H29C C29B H29D 107.6 . . ?
C29A C28B N20 114(2) . . ?
C29A C28B H28C 108.8 . . ?
N20 C28B H28C 108.8 . . ?
C29A C28B H28D 108.8 . . ?
N20 C28B H28D 108.8 . . ?
H28C C28B H28D 107.7 . . ?
C28B C29A C30 118(2) . . ?
C28B C29A H29A 107.7 . . ?
C30 C29A H29A 107.7 . . ?
C28B C29A H29B 107.7 . . ?
C30 C29A H29B 107.7 . . ?
H29A C29A H29B 107.1 . . ?
C29B C30 H30A 109.5 . . ?
C29B C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29B C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32A C31A N20 122(2) . . ?
C32A C31A C28A 163(3) . . ?
N20 C31A C28A 48.9(8) . . ?
C32A C31A H31A 106.8 . . ?
N20 C31A H31A 106.8 . . ?
C28A C31A H31A 89.9 . . ?
C32A C31A H31B 106.8 . . ?
N20 C31A H31B 106.8 . . ?
C28A C31A H31B 68.3 . . ?
H31A C31A H31B 106.6 . . ?
C31A C32A C33B 114(2) . . ?
C31A C32A H32A 108.8 . . ?
C33B C32A H32A 108.8 . . ?
C31A C32A H32B 108.8 . . ?
C33B C32A H32B 108.8 . . ?
H32A C32A H32B 107.7 . . ?
C32A C33B H33D 109.5 . . ?
C32A C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32A C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N20 C31B C32B 110.3(15) . . ?
N20 C31B H31C 109.6 . . ?
C32B C31B H31C 109.6 . . ?
N20 C31B H31D 109.6 . . ?
C32B C31B H31D 109.6 . . ?
H31C C31B H31D 108.1 . . ?
C33A C32B C31B 108.3(15) . . ?
C33A C32B H32C 110.0 . . ?
C31B C32B H32C 110.0 . . ?
C33A C32B H32D 110.0 . . ?
C31B C32B H32D 110.0 . . ?
H32C C32B H32D 108.4 . . ?
C32B C33A H33A 109.5 . . ?
C32B C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32B C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N20 C34A C35B 114(4) . . ?
N20 C34A H34A 108.7 . . ?
C35B C34A H34A 108.7 . . ?
N20 C34A H34B 108.7 . . ?
C35B C34A H34B 108.7 . . ?
H34A C34A H34B 107.6 . . ?
C34A C35B C36B 128(4) . . ?
C34A C35B H35C 105.3 . . ?
C36B C35B H35C 105.3 . . ?
C34A C35B H35D 105.3 . . ?
C36B C35B H35D 105.3 . . ?
H35C C35B H35D 106.0 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N20 C34B C35A 119.4(10) . . ?
N20 C34B H34C 107.5 . . ?
C35A C34B H34C 107.5 . . ?
N20 C34B H34D 107.5 . . ?
C35A C34B H34D 107.5 . . ?
H34C C34B H34D 107.0 . . ?
C36A C35A C34B 104.5(14) . . ?
C36A C35A H35A 110.9 . . ?
C34B C35A H35A 110.9 . . ?
C36A C35A H35B 110.9 . . ?
C34B C35A H35B 110.9 . . ?
H35A C35A H35B 108.9 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.081


# start Validation Reply Form
_vrf_PLAT029_TPrAMndca_c2_p15    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.575 Why?  
RESPONSE: The use of a diamond anvil cell significantly reduces the fraction
of reciprocal space from which reflection data can be acquired. 
;
_vrf_PLAT201_TPrAMndca_c2_p15    
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         28 Report
RESPONSE: Due to the many parameters that would arise from an anisotropic
thermal parameter refinement, the isotropic approximation was used for the
C and N atoms. 
;
_vrf_PLAT410_TPrAMndca_c2_p15    
;
PROBLEM: Short Intra H...H Contact  H16A     ..H17A     .       1.70 Ang. 
RESPONSE: Due to the disorder in the propyl groups, the average positions 
of the CH3 and CH2 groups are close.
;
_vrf_PLAT412_TPrAMndca_c2_p15    
;
PROBLEM: Short Intra XH3 .. XHn     H26D     ..H27B     .       1.56 Ang.
RESPONSE: Due to the disorder in the propyl groups, the average positions 
of the CH3 and CH2 groups are close.
;
_vrf_PLAT341_TPrAMndca_c2_p15    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.02 Ang.
RESPONSE: The C-C bonds are located in the TPrA cation and the disorder 
and low data quality can account for the low bond precision.
;
_vrf_PLAT360_TPrAMndca_c2_p15    
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C19      - C20      .       1.29 Ang.
RESPONSE: The disorder and low data resolution may give non-ideal C-C
bonding distances within the TPrA cations.
;
_vrf_PLAT911_TPrAMndca_c2_p15    
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        2755 Report
RESPONSE: The use of a diamond anvil cell significantly reduces the fraction
of reciprocal space from which reflection data can be acquired.
;
_vrf_PLAT082_TPrAMndca_c2_p15    
;
PROBLEM: High R1 Value ..................................       0.11 Report
RESPONSE: The high level of disorder in the structure and the large number
of parameters have meant that approximations to the structural model were
applied. In addition, only the isotropic thermal parameter approximation
was applied for the C and N atoms.
;
_vrf_PLAT084_TPrAMndca_c2_p15    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.31 Report
RESPONSE: The high level of disorder in the structure and the large number
of parameters have meant that approximations to the structural model were
applied. In addition, only the isotropic thermal parameter approximation
was applied for the C and N atoms.
;
_vrf_PLAT202_TPrAMndca_c2_p15    
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........         11 Check
RESPONSE: Due to the many parameters that would arise from an anisotropic
thermal parameter refinement, the isotropic approximation was used for the
C and N atoms. 
;
_vrf_PLAT221_TPrAMndca_c2_p15    
;
PROBLEM: Solv./Anion  Resd 2  C   Ueq(max)/Ueq(min) Range        5.4 Ratio 
RESPONSE: The high level of disorder in the structure and the large number
of parameters have meant that approximations to the structural model were
applied. 
;
_vrf_PLAT223_TPrAMndca_c2_p15    
;
PROBLEM: Solv./Anion  Resd 2  H   Ueq(max)/Ueq(min) Range        5.5 Ratio 
RESPONSE: The high level of disorder in the structure and the large number
of parameters have meant that approximations to the structural model were
applied. The H atoms took 1.2 or 1.5 times the thermal parameter of the C
atom it is attached to. 
;
_vrf_PLAT241_TPrAMndca_c2_p15    
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N4 Check
RESPONSE: Due to the disorder in the ligands and TPrA groups, there may
be large differences in thermal parameters, especially as some atoms were
split into two sites with isotropic thermal parameters, while others are kept 
on a single site.
;
_vrf_PLAT242_TPrAMndca_c2_p15    
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Mn1 Check   
RESPONSE: The data quality is not sufficient to correctly constrain the
disorder and thermal parameters of the dca ligand and TPrA cation.
;
_vrf_PLAT413_TPrAMndca_c2_p15    
;
PROBLEM: Short Inter XH3 .. XHn     H12A     ..H17B     .       2.13 Ang. 
RESPONSE: Due to the high pressure conditions, the TPrA molecules are brought
closer together.
;
_vrf_PLAT906_TPrAMndca_c2_p15    
;
PROBLEM: Large K Value in the Analysis of Variance ......     13.452 Check
RESPONSE: This is only observed for the high angle data.
;
_vrf_PLAT910_TPrAMndca_c2_p15    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          10 Note
RESPONSE: These reflections are likely overexposed and were omitted
from the refinement and integration.
;
_vrf_PLAT978_TPrAMndca_c2_p15    
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info  
RESPONSE: This high-pressure data set does not have sufficiently high data 
quality to view the residual density in between the C-C bonds located in
the TPrA cations, which are additionally disordered.
;
# 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_TPrAMndca_c2_p10
_database_code_depnum_ccdc_archive 'CCDC 1910491'
loop_
_audit_author_name
_audit_author_address
'Ines Collings'
;Empa
Switzerland
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 Mn N10'
_chemical_formula_sum            'C18 H28 Mn N10'
_chemical_formula_weight         439.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.1790 0.2615 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   15.6154(13)
_cell_length_b                   17.1417(15)
_cell_length_c                   14.9699(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4007.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1178
_cell_measurement_theta_min      1.5690
_cell_measurement_theta_max      14.6110

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_pressure         '1.54 GPa'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            8065
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.745
_diffrn_reflns_theta_max         14.339
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measured_fraction_theta_full 0.793
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_Laue_measured_fraction_full 0.793
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.793
_reflns_number_total             2905
_reflns_number_gt                1889
_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       'ESRF SPEC OSCILLATION Macro'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXLE-2011 (Huebschle, 2011)'
_computing_publication_material  CrystalMaker
_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)+(0.0921P)²+3.0595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2905
_refine_ls_number_parameters     262
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.2010
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.30009(4) 0.71087(4) 0.49869(3) 0.0495(3) Uani 1 1 d . . . . .
C1 C 0.4783(3) 0.7303(3) 0.6134(3) 0.0546(11) Uani 1 1 d . U . . .
N1 N 0.4129(3) 0.7152(3) 0.5854(3) 0.0683(12) Uani 1 1 d . U . . .
N2 N 0.5494(3) 0.7443(3) 0.6543(3) 0.0893(17) Uani 1 1 d . U . . .
C2 C 0.6188(3) 0.7641(3) 0.6127(3) 0.0626(12) Uani 1 1 d . U . . .
N4 N 0.2932(4) 0.5813(4) 0.4986(3) 0.0832(16) Uani 1 1 d . U . . .
C4 C 0.1994(4) 0.4043(4) 0.4912(3) 0.0717(15) Uani 1 1 d . U . . .
N3 N 0.6832(3) 0.7831(3) 0.5849(3) 0.0719(13) Uani 1 1 d . U . . .
C3 C 0.2502(4) 0.5307(3) 0.4948(3) 0.0688(15) Uani 1 1 d . U . . .
N5A N 0.1927(7) 0.4811(7) 0.4638(7) 0.087(3) Uiso 0.5 1 d . . P A 1
N5B N 0.1870(8) 0.4791(8) 0.5168(7) 0.094(4) Uiso 0.5 1 d . . P A 2
C5 C 0.3811(3) 0.7355(3) 0.3064(3) 0.0574(11) Uani 1 1 d . U . . .
N6 N 0.1971(3) 0.3401(3) 0.4924(2) 0.0690(12) Uani 1 1 d . U . . .
C6 C 0.3346(4) 0.7736(3) 0.1700(3) 0.0636(13) Uani 1 1 d . U . . .
N7 N 0.3781(3) 0.7066(3) 0.3756(3) 0.0733(13) Uani 1 1 d . U . . .
N8 N 0.3943(3) 0.7676(3) 0.2294(3) 0.0857(16) Uani 1 1 d . U . . .
N9 N 0.2880(3) 0.7843(3) 0.1129(3) 0.0757(14) Uani 1 1 d . U . . .
N10 N 0.500000 1.0069(3) 0.250000 0.0629(15) Uani 1 2 d S T P . .
C7A C 0.4792(10) 0.9723(10) 0.3338(8) 0.095(4) Uiso 0.25 1 d . U P B 1
H7A H 0.428137 1.001902 0.348262 0.113 Uiso 0.25 1 calc R U P B 1
H7B H 0.457313 0.922488 0.313027 0.113 Uiso 0.25 1 calc R U P B 1
C8A C 0.5031(13) 0.9522(13) 0.4147(11) 0.082(5) Uiso 0.3333 1 d . . P B 1
H8A H 0.461476 0.977237 0.453235 0.099 Uiso 0.3333 1 calc R U P B 1
H8B H 0.556154 0.980581 0.423820 0.099 Uiso 0.3333 1 calc R U P B 1
C7B C 0.5306(8) 0.9457(7) 0.3229(7) 0.067(3) Uiso 0.5 1 d . . P B 2
H7C H 0.564065 0.906716 0.291320 0.081 Uiso 0.5 1 calc R U P B 2
H7D H 0.570122 0.973091 0.361770 0.081 Uiso 0.5 1 calc R U P B 2
C8B C 0.4787(12) 0.9079(13) 0.3744(11) 0.084(5) Uiso 0.3333 1 d . . P B 2
H8C H 0.453908 0.865145 0.340678 0.101 Uiso 0.3333 1 calc R U P B 2
H8D H 0.432389 0.942490 0.391456 0.101 Uiso 0.3333 1 calc R U P B 2
C7A C 0.4792(10) 0.9723(10) 0.3338(8) 0.095(4) Uiso 0.25 1 d . U P B 3
H7A' H 0.429652 0.938729 0.326375 0.113 Uiso 0.25 1 calc R U P B 3
H7B' H 0.464126 1.012938 0.375986 0.113 Uiso 0.25 1 calc R U P B 3
C8C C 0.5508(11) 0.9260(10) 0.3704(10) 0.068(4) Uiso 0.3333 1 d . . P B 3
H8E H 0.597115 0.960580 0.387603 0.082 Uiso 0.3333 1 calc R U P B 3
H8F H 0.572221 0.890751 0.324849 0.082 Uiso 0.3333 1 calc R U P B 3
C9 C 0.5189(4) 0.8751(4) 0.4584(4) 0.0901(19) Uani 1 1 d . . . . .
H9A H 0.493944 0.834345 0.422942 0.135 Uiso 1 1 calc R U . B 1
H9B H 0.493476 0.874879 0.516814 0.135 Uiso 1 1 calc R U . B 1
H9C H 0.579464 0.866466 0.463632 0.135 Uiso 1 1 calc R U . B 1
C10A C 0.5789(6) 1.0440(6) 0.2239(5) 0.055(2) Uiso 0.5 1 d . . P B 1
H10A H 0.570837 1.067558 0.165570 0.066 Uiso 0.5 1 calc R U P B 1
H1OB H 0.622610 1.004099 0.217791 0.066 Uiso 0.5 1 calc R U P B 1
C11B C 0.6121(6) 1.1073(6) 0.2891(5) 0.052(2) Uiso 0.5 1 d . . P B 1
H11C H 0.597763 1.092693 0.349830 0.063 Uiso 0.5 1 calc R U P B 1
H11D H 0.584031 1.156534 0.276047 0.063 Uiso 0.5 1 calc R U P B 1
C10B C 0.5692(9) 1.0739(9) 0.2763(8) 0.085(3) Uiso 0.5 1 d . . P B 2
H10C H 0.555564 1.120303 0.242162 0.103 Uiso 0.5 1 calc R U P B 2
H10D H 0.561022 1.086610 0.338861 0.103 Uiso 0.5 1 calc R U P B 2
C11A C 0.6586(13) 1.0570(12) 0.2631(11) 0.133(6) Uiso 0.5 1 d . . P B 2
H11A H 0.674606 1.013598 0.301205 0.159 Uiso 0.5 1 calc R U P B 2
H11B H 0.667325 1.040961 0.201659 0.159 Uiso 0.5 1 calc R U P B 2
C12 C 0.7104(4) 1.1177(5) 0.2809(4) 0.092(2) Uani 1 1 d . . . . .
H12A H 0.738795 1.076001 0.311845 0.138 Uiso 1 1 calc R U . B 1
H12B H 0.726903 1.166701 0.306735 0.138 Uiso 1 1 calc R U . B 1
H12C H 0.726529 1.116783 0.218989 0.138 Uiso 1 1 calc R U . B 1
N11 N 0.000000 1.0046(3) 0.250000 0.0509(13) Uani 1 2 d S T P . .
C13A C 0.0893(6) 0.9839(6) 0.2891(5) 0.054(2) Uiso 0.5 1 d . . P C 1
H13A H 0.119562 1.032386 0.299969 0.065 Uiso 0.5 1 calc R U P C 1
H13B H 0.080328 0.959247 0.346655 0.065 Uiso 0.5 1 calc R U P C 1
C14A C 0.1459(6) 0.9331(6) 0.2364(6) 0.059(2) Uiso 0.5 1 d . . P C 1
H14A H 0.166155 0.960526 0.183872 0.070 Uiso 0.5 1 calc R U P C 1
H14B H 0.115005 0.886962 0.217151 0.070 Uiso 0.5 1 calc R U P C 1
C15A C 0.2225(8) 0.9095(9) 0.2961(8) 0.079(3) Uiso 0.5 1 d . . P C 1
H15A H 0.245776 0.955075 0.324258 0.118 Uiso 0.5 1 calc R U P C 1
H15B H 0.265783 0.885187 0.260019 0.118 Uiso 0.5 1 calc R U P C 1
H15C H 0.203458 0.873444 0.341008 0.118 Uiso 0.5 1 calc R U P C 1
C13B C 0.0551(7) 0.9351(6) 0.2457(6) 0.065(2) Uiso 0.5 1 d . . P C 2
H13C H 0.064144 0.921965 0.183369 0.078 Uiso 0.5 1 calc R U P C 2
H13D H 0.024928 0.891889 0.273141 0.078 Uiso 0.5 1 calc R U P C 2
C14B C 0.1429(9) 0.9433(9) 0.2910(8) 0.088(3) Uiso 0.5 1 d . . P C 2
H14C H 0.167313 0.993584 0.275539 0.105 Uiso 0.5 1 calc R U P C 2
H14D H 0.135259 0.942030 0.355296 0.105 Uiso 0.5 1 calc R U P C 2
C15B C 0.2022(9) 0.8824(9) 0.2653(8) 0.084(3) Uiso 0.5 1 d . . P C 2
H15D H 0.256432 0.891132 0.293907 0.126 Uiso 0.5 1 calc R U P C 2
H15E H 0.209718 0.883049 0.201676 0.126 Uiso 0.5 1 calc R U P C 2
H15F H 0.179891 0.832675 0.283355 0.126 Uiso 0.5 1 calc R U P C 2
C16A C -0.0331(7) 1.0718(6) 0.3060(5) 0.060(2) Uiso 0.5 1 d . . P C 1
H16A H -0.089133 1.086738 0.283854 0.072 Uiso 0.5 1 calc R U P C 1
H16B H 0.004806 1.116118 0.298027 0.072 Uiso 0.5 1 calc R U P C 1
C17B C -0.0403(8) 1.0540(8) 0.4064(7) 0.085(3) Uiso 0.5 1 d . . P C 1
H17C H -0.074729 1.007362 0.413919 0.101 Uiso 0.5 1 calc R U P C 1
H17D H 0.016484 1.042721 0.429270 0.101 Uiso 0.5 1 calc R U P C 1
C16B C -0.0100(6) 1.0280(7) 0.3461(5) 0.057(2) Uiso 0.5 1 d . . P C 2
H16C H 0.046007 1.042444 0.368775 0.068 Uiso 0.5 1 calc R U P C 2
H16D H -0.028831 0.982659 0.379422 0.068 Uiso 0.5 1 calc R U P C 2
C17A C -0.0717(7) 1.0948(7) 0.3657(6) 0.065(2) Uiso 0.5 1 d . . P C 2
H17A H -0.053728 1.140358 0.332090 0.077 Uiso 0.5 1 calc R U P C 2
H17B H -0.128313 1.080311 0.344773 0.077 Uiso 0.5 1 calc R U P C 2
C18 C -0.0772(4) 1.1155(4) 0.4591(3) 0.0810(17) Uani 1 1 d . . . . .
H18A H -0.047458 1.163461 0.447387 0.122 Uiso 1 1 calc R U . C 1
H18B H -0.072213 1.102775 0.521352 0.122 Uiso 1 1 calc R U . C 1
H18C H -0.136555 1.121427 0.443855 0.122 Uiso 1 1 calc R U . C 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 2.189(4) . ?
Mn1 N9 2.196(4) 2_565 ?
Mn1 N7 2.211(4) . ?
Mn1 N3 2.215(5) 4_466 ?
Mn1 N6 2.217(6) 8_665 ?
Mn1 N4 2.223(6) . ?
C1 N1 1.134(6) . ?
C1 N2 1.290(6) . ?
N2 C2 1.294(7) . ?
C2 N3 1.137(6) . ?
N4 C3 1.100(8) . ?
C4 N6 1.101(8) . ?
C4 N5B 1.352(15) . ?
C4 N5A 1.383(13) . ?
C3 N5A 1.320(12) . ?
C3 N5B 1.366(14) . ?
C5 N7 1.149(6) . ?
C5 N8 1.293(6) . ?
C6 N9 1.138(6) . ?
C6 N8 1.293(6) . ?
N10 C7A 1.426(13) 3_655 ?
N10 C7A 1.426(13) . ?
N10 C7A 1.426(13) . ?
N10 C10A 1.440(10) . ?
N10 C10A 1.440(10) 3_655 ?
N10 C7B 1.588(12) . ?
N10 C7B 1.588(12) 3_655 ?
N10 C10B 1.624(15) . ?
N10 C10B 1.624(15) 3_655 ?
C7A C8A 1.313(19) . ?
C7A H7A 0.9700 . ?
C7A H7B 0.9700 . ?
C8A C9 1.50(2) . ?
C8A H8A 0.9700 . ?
C8A H8B 0.9700 . ?
C7B C8B 1.29(2) . ?
C7B H7C 0.9700 . ?
C7B H7D 0.9700 . ?
C8B C9 1.514(18) . ?
C8B H8C 0.9700 . ?
C8B H8D 0.9700 . ?
C7A C8C 1.48(2) . ?
C7A H7A' 0.9700 . ?
C7A H7B' 0.9700 . ?
C8C C9 1.658(16) . ?
C8C H8E 0.9700 . ?
C8C H8F 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10A C11B 1.550(13) . ?
C10A H10A 0.9700 . ?
C10A H1OB 0.9700 . ?
C11B C12 1.551(11) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C10B C11A 1.44(2) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11A C12 1.34(2) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N11 C13B 1.471(11) 3 ?
N11 C13B 1.471(11) . ?
N11 C16B 1.501(8) 3 ?
N11 C16B 1.501(8) . ?
N11 C16A 1.515(10) 3 ?
N11 C16A 1.515(10) . ?
N11 C13A 1.553(9) 3 ?
N11 C13A 1.553(9) . ?
C13A C14A 1.470(13) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.546(15) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C13B C14B 1.537(17) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.448(19) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16A C17B 1.538(13) . ?
C16A C16A 1.968(17) 3 ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17B C18 1.438(13) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C16B C17A 1.526(15) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17A C18 1.446(10) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Mn1 N9 92.37(16) . 2_565 ?
N1 Mn1 N7 92.96(15) . . ?
N9 Mn1 N7 174.66(17) 2_565 . ?
N1 Mn1 N3 175.01(18) . 4_466 ?
N9 Mn1 N3 85.55(17) 2_565 4_466 ?
N7 Mn1 N3 89.11(16) . 4_466 ?
N1 Mn1 N6 88.61(16) . 8_665 ?
N9 Mn1 N6 90.44(17) 2_565 8_665 ?
N7 Mn1 N6 89.22(16) . 8_665 ?
N3 Mn1 N6 86.87(17) 4_466 8_665 ?
N1 Mn1 N4 94.18(18) . . ?
N9 Mn1 N4 90.48(18) 2_565 . ?
N7 Mn1 N4 89.60(18) . . ?
N3 Mn1 N4 90.38(19) 4_466 . ?
N6 Mn1 N4 177.02(16) 8_665 . ?
N1 C1 N2 173.1(5) . . ?
C1 N1 Mn1 162.1(4) . . ?
C1 N2 C2 122.7(4) . . ?
N3 C2 N2 172.7(5) . . ?
C3 N4 Mn1 145.0(6) . . ?
N6 C4 N5B 159.8(7) . . ?
N6 C4 N5A 162.5(7) . . ?
C2 N3 Mn1 161.7(4) . 4_566 ?
N4 C3 N5A 160.4(8) . . ?
N4 C3 N5B 160.2(8) . . ?
C3 N5A C4 117.2(8) . . ?
C4 N5B C3 116.2(9) . . ?
N7 C5 N8 173.2(5) . . ?
C4 N6 Mn1 176.6(4) . 8_655 ?
N9 C6 N8 172.5(6) . . ?
C5 N7 Mn1 139.5(4) . . ?
C6 N8 C5 122.2(5) . . ?
C6 N9 Mn1 172.8(4) . 2_564 ?
C7A N10 C7A 130.7(14) 3_655 . ?
C7A N10 C10A 75.5(7) 3_655 . ?
C7A N10 C10A 128.2(7) . . ?
C7A N10 C10A 128.2(7) 3_655 3_655 ?
C7A N10 C10A 75.5(7) . 3_655 ?
C10A N10 C10A 127.7(10) . 3_655 ?
C7A N10 C7B 35.8(6) 3_655 3_655 ?
C7A N10 C7B 105.0(9) . 3_655 ?
C10A N10 C7B 111.3(5) . 3_655 ?
C10A N10 C7B 102.7(5) 3_655 3_655 ?
C7B N10 C10B 95.7(6) . . ?
C7B N10 C10B 146.5(6) 3_655 . ?
C7A N10 C10B 103.5(8) 3_655 3_655 ?
C7A N10 C10B 110.9(8) . 3_655 ?
C10A N10 C10B 101.1(8) . 3_655 ?
C10A N10 C10B 35.5(5) 3_655 3_655 ?
C8A C7A N10 148.8(16) . . ?
C8A C7A H7A 99.5 . . ?
N10 C7A H7A 99.5 . . ?
C8A C7A H7B 99.5 . . ?
N10 C7A H7B 99.5 . . ?
H7A C7A H7B 104.1 . . ?
C7A C8A C9 133.0(17) . . ?
C7A C8A H8A 104.0 . . ?
C9 C8A H8A 104.0 . . ?
C7A C8A H8B 104.0 . . ?
C9 C8A H8B 104.0 . . ?
H8A C8A H8B 105.4 . . ?
C8B C7B N10 123.5(13) . . ?
C8B C7B H7C 106.4 . . ?
N10 C7B H7C 106.4 . . ?
C8B C7B H7D 106.4 . . ?
N10 C7B H7D 106.4 . . ?
H7C C7B H7D 106.5 . . ?
C7B C8B C9 114.9(15) . . ?
C7B C8B H8C 108.5 . . ?
C9 C8B H8C 108.5 . . ?
C7B C8B H8D 108.5 . . ?
C9 C8B H8D 108.5 . . ?
H8C C8B H8D 107.5 . . ?
N10 C7A C8C 112.2(12) . . ?
N10 C7A H7A' 109.2 . . ?
C8C C7A H7A' 109.2 . . ?
N10 C7A H7B' 109.2 . . ?
C8C C7A H7B' 109.2 . . ?
H7A' C7A H7B' 107.9 . . ?
C7A C8C C9 110.5(12) . . ?
C7A C8C H8E 109.5 . . ?
C9 C8C H8E 109.5 . . ?
C7A C8C H8F 109.5 . . ?
C9 C8C H8F 109.5 . . ?
H8E C8C H8F 108.1 . . ?
C8A C9 H9A 109.5 . . ?
C8A C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8A C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N10 C10A C11B 115.1(7) . . ?
N10 C10A H10A 108.5 . . ?
C11B C10A H10A 108.5 . . ?
N10 C10A H1OB 108.5 . . ?
C11B C10A H1OB 108.5 . . ?
H10A C10A H1OB 107.5 . . ?
C10A C11B C12 111.2(7) . . ?
C10A C11B H11C 109.4 . . ?
C12 C11B H11C 109.4 . . ?
C10A C11B H11D 109.4 . . ?
C12 C11B H11D 109.4 . . ?
H11C C11B H11D 108.0 . . ?
C11A C10B N10 118.1(13) . . ?
C11A C10B H10C 107.8 . . ?
N10 C10B H10C 107.8 . . ?
C11A C10B H10D 107.8 . . ?
N10 C10B H10D 107.8 . . ?
H10C C10B H10D 107.1 . . ?
C12 C11A C10B 113.7(16) . . ?
C12 C11A H11A 108.8 . . ?
C10B C11A H11A 108.8 . . ?
C12 C11A H11B 108.8 . . ?
C10B C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
C11B C12 H12A 109.5 . . ?
C11B C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11B C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13B N11 C13B 71.9(9) 3 . ?
C13B N11 C16B 108.6(5) 3 3 ?
C13B N11 C16B 96.5(6) . 3 ?
C13B N11 C16B 96.5(6) 3 . ?
C13B N11 C16B 108.6(5) . . ?
C16B N11 C16B 149.0(9) 3 . ?
C16A N11 C16A 81.0(8) 3 . ?
C16A N11 C13A 105.8(5) 3 3 ?
C16A N11 C13A 94.4(5) . 3 ?
C16A N11 C13A 94.4(5) 3 . ?
C16A N11 C13A 105.8(5) . . ?
C13A N11 C13A 153.6(8) 3 . ?
C14A C13A N11 118.3(7) . . ?
C14A C13A H13A 107.7 . . ?
N11 C13A H13A 107.7 . . ?
C14A C13A H13B 107.7 . . ?
N11 C13A H13B 107.7 . . ?
H13A C13A H13B 107.1 . . ?
C13A C14A C15A 108.1(9) . . ?
C13A C14A H14A 110.1 . . ?
C15A C14A H14A 110.1 . . ?
C13A C14A H14B 110.1 . . ?
C15A C14A H14B 110.1 . . ?
H14A C14A H14B 108.4 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N11 C13B C14B 115.4(9) . . ?
N11 C13B H13C 108.4 . . ?
C14B C13B H13C 108.4 . . ?
N11 C13B H13D 108.4 . . ?
C14B C13B H13D 108.4 . . ?
H13C C13B H13D 107.5 . . ?
C15B C14B C13B 112.8(12) . . ?
C15B C14B H14C 109.0 . . ?
C13B C14B H14C 109.0 . . ?
C15B C14B H14D 109.0 . . ?
C13B C14B H14D 109.0 . . ?
H14C C14B H14D 107.8 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N11 C16A C17B 114.5(8) . . ?
N11 C16A C16A 49.5(4) . 3 ?
C17B C16A C16A 150.5(10) . 3 ?
N11 C16A H16A 108.6 . . ?
C17B C16A H16A 108.6 . . ?
C16A C16A H16A 100.6 3 . ?
N11 C16A H16B 108.6 . . ?
C17B C16A H16B 108.6 . . ?
C16A C16A H16B 64.9 3 . ?
H16A C16A H16B 107.6 . . ?
C18 C17B C16A 114.9(10) . . ?
C18 C17B H17C 108.6 . . ?
C16A C17B H17C 108.6 . . ?
C18 C17B H17D 108.6 . . ?
C16A C17B H17D 108.6 . . ?
H17C C17B H17D 107.5 . . ?
N11 C16B C17A 116.8(7) . . ?
N11 C16B H16C 108.1 . . ?
C17A C16B H16C 108.1 . . ?
N11 C16B H16D 108.1 . . ?
C17A C16B H16D 108.1 . . ?
H16C C16B H16D 107.3 . . ?
C18 C17A C16B 114.1(8) . . ?
C18 C17A H17A 108.7 . . ?
C16B C17A H17A 108.7 . . ?
C18 C17A H17B 108.7 . . ?
C16B C17A H17B 108.7 . . ?
H17A C17A H17B 107.6 . . ?
C17B C18 H18A 109.5 . . ?
C17B C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17B C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.057


# start Validation Reply Form
_vrf_LABEL01_TPrAMndca_c2_p10    
;
PROBLEM: An _atom_site_label occurs more than once in the atom list.
RESPONSE: The C7A atom was duplicated in order to allow the hydrogen
atoms to be correctly contrained on the C8C atom (part 3). The 
atomic coordinates of both C7A entries are identical and refined as the
same values.
;
_vrf_PLAT029_TPrAMndca_c2_p10    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.793 Why?  
RESPONSE: The use of a diamond anvil cell significantly reduces the fraction
of reciprocal space from which reflection data can be acquired.
;
_vrf_PLAT070_TPrAMndca_c2_p10    
;
PROBLEM: Duplicate Atomic Label on INPUT ................        C7A Note  
RESPONSE: The C7A atom was duplicated in order to allow the hydrogen
atoms to be correctly contrained on the C8C atom (part 3). The 
atomic coordinates of both C7A entries are identical and refined as the
same values.
;
_vrf_PLAT412_TPrAMndca_c2_p10    
;
PROBLEM: Short Intra XH3 .. XHn     H9A      ..H8C      .       1.48 Ang.
RESPONSE: Due to the disorder in the propyl groups, the average positions 
of the CH3 and CH2 groups are close.
;
_vrf_PLAT911_TPrAMndca_c2_p10    
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        671 Report
RESPONSE: The use of a diamond anvil cell significantly reduces the fraction
of reciprocal space from which reflection data can be acquired.
;
_vrf_PLAT241_TPrAMndca_c2_p10    
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N4 Check
RESPONSE: Due to the disorder in the ligands, there may
be large differences in thermal parameters, especially as some atoms were
split into two sites with isotropic thermal parameters, while others kept 
the anisotropic thermal parameter refinement.
;
_vrf_PLAT242_TPrAMndca_c2_p10    
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Mn1 Check   
RESPONSE: The data quality is not sufficient to correctly constrain the
disorder and thermal parameters of the dca ligand.
;
_vrf_PLAT329_TPrAMndca_c2_p10    
;
PROBLEM: Carbon Atom Hybridisation Unclear for ..........       C8C Check
RESPONSE: C8C is a CH2 group, part of the disordered propyl group. The 
disorder may give non-ideal bonding distances between the carbon atoms.
;
_vrf_PLAT413_TPrAMndca_c2_p10    
;
PROBLEM: Short Inter XH3 .. XHn     H12A     ..H17B     .       2.13 Ang. 
RESPONSE: Due to the high pressure conditions, the TPrA molecules are brought
closer together.
;
_vrf_PLAT906_TPrAMndca_c2_p10    
;
PROBLEM: Large K Value in the Analysis of Variance ......     9.510 Check
RESPONSE: This is only observed for the high angle data.
;
_vrf_PLAT910_TPrAMndca_c2_p10    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
RESPONSE: These reflections are likely overexposed and were omitted
from the refinement and integration.
;
