# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_MTP2MnCl4
_database_code_depnum_ccdc_archive 'CCDC 2353441'
loop_
_audit_author_name
_audit_author_address
'Aleksander Shkurenko'
;King Abdullah University of Science and Technology
Saudi Arabia
;
_audit_update_record             
;
2024-05-05 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C19 H18 P), Mn Cl4, 0.065(Cl)'
_chemical_formula_sum            'C38 H36 Cl4.07 Mn P2'
_chemical_formula_weight         753.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

_cell_length_a                   15.4331(2)
_cell_length_b                   15.4331(2)
_cell_length_c                   15.4331(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3675.86(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.0(1)
_cell_measurement_reflns_used    5034
_cell_measurement_theta_min      4.963
_cell_measurement_theta_max      72.124

_exptl_crystal_description       tetrahedron
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.017
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.656
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0507
_exptl_absorpt_correction_T_max  0.1561
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1096 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.3248.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120.0(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\ms'
_diffrn_measurement_device_type  'Bruker D8 VENTURE/PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            14212
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.051
_diffrn_reflns_theta_max         72.363
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             2397
_reflns_number_gt                2246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.971

_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       'APEX3 v2018.7-2 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material  
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'

_refine_special_details          
;
 There is occupational disorder in the structure. The asymmetric unit
 contains 6.5% of Cl- anion, which suggests that MnCl4 entity
 consists of 93.5% of Mn(II) and 6.5% of Mn(III).

 Benzene ring geometry was constrained by AFIX 66.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+0.5433P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 923 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2397
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.43799(3) 0.43799(3) 0.43799(3) 0.0323(2) Uani 1 3 d S T P . .
Cl1 Cl 0.30911(5) 0.40273(5) 0.51496(6) 0.0367(2) Uani 1 1 d . . . . .
Cl2 Cl 0.52605(5) 0.52605(5) 0.52605(5) 0.0384(3) Uani 1 3 d S T P . .
P1A P 0.50516(5) 0.00516(5) 0.49484(5) 0.0326(3) Uani 1 3 d S T P . .
C1A C 0.39643(11) 0.04668(14) 0.49613(17) 0.0353(7) Uani 1 1 d G . . . .
C2A C 0.38149(13) 0.13392(13) 0.47948(18) 0.0411(8) Uani 1 1 d G . . . .
H2A H 0.428188 0.170608 0.463276 0.049 Uiso 1 1 calc R U . . .
C3A C 0.29821(15) 0.16749(11) 0.48653(19) 0.0472(9) Uani 1 1 d G . . . .
H3A H 0.287993 0.227119 0.475148 0.057 Uiso 1 1 calc R U . . .
C4A C 0.22988(11) 0.11382(15) 0.51023(19) 0.0474(9) Uani 1 1 d G . . . .
H4A H 0.172960 0.136764 0.515051 0.057 Uiso 1 1 calc R U . . .
C5A C 0.24482(12) 0.02658(14) 0.52688(18) 0.0435(8) Uani 1 1 d G . . . .
H5A H 0.198120 -0.010105 0.543081 0.052 Uiso 1 1 calc R U . . .
C6A C 0.32810(14) -0.00699(11) 0.51983(17) 0.0393(8) Uani 1 1 d G . . . .
H6A H 0.338314 -0.066618 0.531210 0.047 Uiso 1 1 calc R U . . .
C7A C 0.5723(2) 0.0723(2) 0.4277(2) 0.0412(13) Uani 1 3 d S T P . .
H7AA H 0.549222 0.072801 0.368566 0.062 Uiso 0.3333 1 calc R U P A -1
H7AB H 0.631434 0.049222 0.427199 0.062 Uiso 0.3333 1 calc R U P A -1
H7AC H 0.572801 0.131434 0.450778 0.062 Uiso 0.3333 1 calc R U P A -1
P1B P 0.71649(6) 0.71649(6) 0.71649(6) 0.0344(3) Uani 1 3 d S T P . .
C1B C 0.74867(14) 0.60481(11) 0.72802(17) 0.0355(7) Uani 1 1 d G . . . .
C2B C 0.69199(12) 0.53944(14) 0.70300(17) 0.0385(8) Uani 1 1 d G . . . .
H2B H 0.635499 0.553635 0.683080 0.046 Uiso 1 1 calc R U . . .
C3B C 0.71795(15) 0.45330(12) 0.70714(18) 0.0430(8) Uani 1 1 d G . . . .
H3B H 0.679213 0.408618 0.690042 0.052 Uiso 1 1 calc R U . . .
C4B C 0.80060(16) 0.43252(12) 0.73629(18) 0.0442(8) Uani 1 1 d G . . . .
H4B H 0.818346 0.373650 0.739117 0.053 Uiso 1 1 calc R U . . .
C5B C 0.85728(13) 0.49790(16) 0.76131(18) 0.0481(9) Uani 1 1 d G . . . .
H5B H 0.913767 0.483698 0.781229 0.058 Uiso 1 1 calc R U . . .
C6B C 0.83132(14) 0.58404(14) 0.75717(18) 0.0428(9) Uani 1 1 d G . . . .
H6B H 0.870055 0.628716 0.774267 0.051 Uiso 1 1 calc R U . . .
C7B C 0.7840(2) 0.7840(2) 0.7840(2) 0.0435(15) Uani 1 3 d S T P . .
H7BA H 0.782477 0.762406 0.843675 0.065 Uiso 0.3333 1 calc R U P B -1
H7BB H 0.762406 0.843675 0.782477 0.065 Uiso 0.3333 1 calc R U P B -1
H7BC H 0.843675 0.782477 0.762406 0.065 Uiso 0.3333 1 calc R U P B -1
Cl3 Cl 0.8007(11) 0.1993(11) 0.6993(11) 0.063(12) Uani 0.065(11) 3 d S T . . .


_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 Cl2 2.3539(17) . ?
Mn1 Cl1 2.3798(8) 9 ?
Mn1 Cl1 2.3798(8) 5 ?
Mn1 Cl1 2.3799(9) . ?
P1A C7A 1.794(7) . ?
P1A C1A 1.7963(16) . ?
P1A C1A 1.7963(16) 11_556 ?
P1A C1A 1.7963(16) 8_645 ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
P1B C1B 1.8024(17) 9 ?
P1B C1B 1.8024(17) 5 ?
P1B C1B 1.8025(17) . ?
P1B C7B 1.804(6) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?

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
Cl2 Mn1 Cl1 109.05(3) . 9 ?
Cl2 Mn1 Cl1 109.05(3) . 5 ?
Cl1 Mn1 Cl1 109.89(3) 9 5 ?
Cl2 Mn1 Cl1 109.05(3) . . ?
Cl1 Mn1 Cl1 109.89(3) 9 . ?
Cl1 Mn1 Cl1 109.89(3) 5 . ?
C7A P1A C1A 109.86(8) . . ?
C7A P1A C1A 109.86(8) . 11_556 ?
C1A P1A C1A 109.08(8) . 11_556 ?
C7A P1A C1A 109.86(8) . 8_645 ?
C1A P1A C1A 109.08(8) . 8_645 ?
C1A P1A C1A 109.08(8) 11_556 8_645 ?
C2A C1A C6A 120.0 . . ?
C2A C1A P1A 119.91(13) . . ?
C6A C1A P1A 119.93(13) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
P1A C7A H7AA 109.5 . . ?
P1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
P1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C1B P1B C1B 109.31(9) 9 5 ?
C1B P1B C1B 109.31(9) 9 . ?
C1B P1B C1B 109.31(9) 5 . ?
C1B P1B C7B 109.63(9) 9 . ?
C1B P1B C7B 109.63(9) 5 . ?
C1B P1B C7B 109.63(9) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B P1B 119.55(13) . . ?
C6B C1B P1B 120.35(13) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
P1B C7B H7BA 109.5 . . ?
P1B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
P1B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7A P1A C1A C2A -24.90(15) . . . . ?
C1A P1A C1A C2A 95.6(2) 11_556 . . . ?
C1A P1A C1A C2A -145.37(16) 8_645 . . . ?
C7A P1A C1A C6A 159.72(12) . . . . ?
C1A P1A C1A C6A -79.81(13) 11_556 . . . ?
C1A P1A C1A C6A 39.24(18) 8_645 . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
P1A C1A C2A C3A -175.39(19) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
P1A C1A C6A C5A 175.38(19) . . . . ?
C1B P1B C1B C2B 41.31(18) 9 . . . ?
C1B P1B C1B C2B -78.30(14) 5 . . . ?
C7B P1B C1B C2B 161.51(12) . . . . ?
C1B P1B C1B C6B -142.25(16) 9 . . . ?
C1B P1B C1B C6B 98.1(2) 5 . . . ?
C7B P1B C1B C6B -22.06(16) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
P1B C1B C2B C3B 176.45(19) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
P1B C1B C6B C5B -176.42(19) . . . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.067

# start Validation Reply Form
_vrf_PLAT042_MTP2MnCl4           
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: There is an occupational disorder in the structure. The asymmetric
 unit contains two [Ph3(H3C)P]+ cations which are balanced by:  
 93.5% of Mn(II) as [MnCl4]2- and 6.5% of Mn(III) as
 [MnCl4]- and an additional Cl- anion.
;
_vrf_PLAT077_MTP2MnCl4           
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: There is an occupational disorder in the structure. The asymmetric
 unit contains two [Ph3(H3C)P]+ cations which are balanced by:  
 93.5% of Mn(II) as [MnCl4]2- and 6.5% of Mn(III) as
 [MnCl4]- and an additional Cl- anion.
;
_vrf_PLAT911_MTP2MnCl4           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: These reflexes were excluded by the data reduction software due to
 the bad statistics.
;
# 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_PTA2MnCl4
_database_code_depnum_ccdc_archive 'CCDC 2353443'
loop_
_audit_author_name
_audit_author_address
'Aleksander Shkurenko'
;King Abdullah University of Science and Technology
Saudi Arabia
;
_audit_update_record             
;
2024-05-05 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C9 H14 N 1+), (Mn Cl4 2-)'
_chemical_formula_sum            'C18 H28 Cl4 Mn N2'
_chemical_formula_weight         469.16

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.6013(7)
_cell_length_b                   9.5377(7)
_cell_length_c                   30.841(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.293(3)
_cell_angle_gamma                90
_cell_volume                     4569.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    200.0(1)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      23.25

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.050
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0352 after correction.
The Ratio of minimum to maximum transmission is 0.8914.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\ms'
_diffrn_measurement_device_type  'Bruker D8 VENTURE/PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            33000
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         23.271
_diffrn_reflns_theta_full        23.271
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3259
_reflns_number_gt                3155
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX3 v2018.7-2 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material  
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'

_refine_special_details          
;
 One of the two crystallographically independent phenyltrimethylammonium cations
 is significantly disordered with the occupancies of 58% and 42% for the part A
 and B, respectively. Therefore, the C-N bond lenths were restrained to be
 the same by SADI. The ADPs of the organic cation were restrained to be similar
 by strong SIMU.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+5.3513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3259
_refine_ls_number_parameters     302
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.194
_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 0.67605(2) 0.69416(3) 0.63020(2) 0.03067(10) Uani 1 1 d . . . . .
Cl1 Cl 0.67421(3) 0.51551(5) 0.57720(2) 0.04589(14) Uani 1 1 d . . . . .
Cl2 Cl 0.70583(3) 0.90700(5) 0.59482(2) 0.04464(14) Uani 1 1 d . . . . .
Cl3 Cl 0.54670(3) 0.70211(6) 0.66428(2) 0.04915(15) Uani 1 1 d . . . . .
Cl4 Cl 0.78892(3) 0.65813(6) 0.68523(2) 0.04453(14) Uani 1 1 d . . . . .
N1 N 0.79529(9) 0.19100(16) 0.68924(5) 0.0310(3) Uani 1 1 d . . . . .
C1 C 0.70002(11) 0.19363(19) 0.69340(6) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.65366(13) 0.0711(2) 0.69490(6) 0.0403(5) Uani 1 1 d . . . . .
H2 H 0.681469 -0.017293 0.694047 0.048 Uiso 1 1 calc R U . . .
C3 C 0.56574(14) 0.0794(3) 0.69768(7) 0.0500(6) Uani 1 1 d . . . . .
H3 H 0.532971 -0.004340 0.698694 0.060 Uiso 1 1 calc R U . . .
C4 C 0.52544(13) 0.2066(3) 0.69898(7) 0.0508(6) Uani 1 1 d . . . . .
H4 H 0.465172 0.210948 0.701212 0.061 Uiso 1 1 calc R U . . .
C5 C 0.57234(13) 0.3280(3) 0.69705(7) 0.0497(6) Uani 1 1 d . . . . .
H5 H 0.544326 0.416269 0.697833 0.060 Uiso 1 1 calc R U . . .
C6 C 0.66013(12) 0.3223(2) 0.69397(6) 0.0397(5) Uani 1 1 d . . . . .
H6 H 0.692521 0.406132 0.692264 0.048 Uiso 1 1 calc R U . . .
C7 C 0.81082(13) 0.2410(2) 0.64443(6) 0.0420(5) Uani 1 1 d . . . . .
H7A H 0.781091 0.178930 0.622619 0.063 Uiso 1 1 calc R U . . .
H7B H 0.872735 0.239945 0.641234 0.063 Uiso 1 1 calc R U . . .
H7C H 0.788770 0.336705 0.640207 0.063 Uiso 1 1 calc R U . . .
C8 C 0.83324(14) 0.0472(2) 0.69536(8) 0.0491(5) Uani 1 1 d . . . . .
H8A H 0.821414 0.010658 0.723911 0.074 Uiso 1 1 calc R U . . .
H8B H 0.895598 0.051943 0.693708 0.074 Uiso 1 1 calc R U . . .
H8C H 0.807507 -0.015133 0.672469 0.074 Uiso 1 1 calc R U . . .
C9 C 0.84195(13) 0.2852(2) 0.72269(7) 0.0438(5) Uani 1 1 d . . . . .
H9A H 0.823610 0.382436 0.717287 0.066 Uiso 1 1 calc R U . . .
H9B H 0.904123 0.277766 0.720724 0.066 Uiso 1 1 calc R U . . .
H9C H 0.828520 0.256869 0.751846 0.066 Uiso 1 1 calc R U . . .
N1A N 0.4364(4) 0.2846(6) 0.54639(18) 0.0422(14) Uani 0.582(12) 1 d D U P A 1
C1A C 0.5054(3) 0.2386(5) 0.51985(16) 0.0370(12) Uani 0.582(12) 1 d DG U P A 1
C2A C 0.4951(3) 0.2567(7) 0.47495(16) 0.0473(13) Uani 0.582(12) 1 d G U P A 1
H2A H 0.442620 0.293183 0.461379 0.057 Uiso 0.582(12) 1 calc R U P A 1
C3A C 0.5615(4) 0.2213(7) 0.44990(14) 0.0516(14) Uani 0.582(12) 1 d G U P A 1
H3A H 0.554425 0.233607 0.419208 0.062 Uiso 0.582(12) 1 calc R U P A 1
C4A C 0.6382(3) 0.1679(5) 0.46975(19) 0.0502(14) Uani 0.582(12) 1 d G U P A 1
H4A H 0.683590 0.143682 0.452627 0.060 Uiso 0.582(12) 1 calc R U P A 1
C5A C 0.6485(3) 0.1498(6) 0.51465(19) 0.0450(14) Uani 0.582(12) 1 d G U P A 1
H5A H 0.700953 0.113333 0.528218 0.054 Uiso 0.582(12) 1 calc R U P A 1
C6A C 0.5821(4) 0.1852(6) 0.53970(14) 0.0380(13) Uani 0.582(12) 1 d G U P A 1
H6A H 0.589149 0.172909 0.570390 0.046 Uiso 0.582(12) 1 calc R U P A 1
C7A C 0.3532(7) 0.2118(14) 0.5322(4) 0.070(3) Uani 0.582(12) 1 d D U P A 1
H7AA H 0.333113 0.241148 0.502569 0.105 Uiso 0.582(12) 1 calc R U P A 1
H7AB H 0.309982 0.236552 0.552035 0.105 Uiso 0.582(12) 1 calc R U P A 1
H7AC H 0.362276 0.110094 0.532812 0.105 Uiso 0.582(12) 1 calc R U P A 1
C8A C 0.4264(5) 0.4405(6) 0.5429(2) 0.0500(15) Uani 0.582(12) 1 d D U P A 1
H8AA H 0.480726 0.485814 0.553486 0.075 Uiso 0.582(12) 1 calc R U P A 1
H8AB H 0.380806 0.471227 0.560614 0.075 Uiso 0.582(12) 1 calc R U P A 1
H8AC H 0.411117 0.466447 0.512458 0.075 Uiso 0.582(12) 1 calc R U P A 1
C9A C 0.4574(5) 0.2517(11) 0.59363(17) 0.078(2) Uani 0.582(12) 1 d D U P A 1
H9AA H 0.473844 0.152819 0.596894 0.117 Uiso 0.582(12) 1 calc R U P A 1
H9AB H 0.406839 0.269754 0.609443 0.117 Uiso 0.582(12) 1 calc R U P A 1
H9AC H 0.505248 0.310953 0.605485 0.117 Uiso 0.582(12) 1 calc R U P A 1
N1B N 0.4363(6) 0.2549(11) 0.5476(3) 0.053(2) Uani 0.418(12) 1 d D U P A 2
C1B C 0.5060(5) 0.2193(8) 0.5196(2) 0.0412(17) Uani 0.418(12) 1 d DG U P A 2
C2B C 0.4818(4) 0.2019(9) 0.4754(3) 0.0425(16) Uani 0.418(12) 1 d G U P A 2
H2B H 0.422918 0.209778 0.464660 0.051 Uiso 0.418(12) 1 calc R U P A 2
C3B C 0.5436(5) 0.1728(8) 0.4470(2) 0.0469(16) Uani 0.418(12) 1 d G U P A 2
H3B H 0.527006 0.160895 0.416798 0.056 Uiso 0.418(12) 1 calc R U P A 2
C4B C 0.6297(4) 0.1612(7) 0.4627(3) 0.0532(19) Uani 0.418(12) 1 d G U P A 2
H4B H 0.671952 0.141374 0.443305 0.064 Uiso 0.418(12) 1 calc R U P A 2
C5B C 0.6540(4) 0.1787(10) 0.5069(3) 0.0464(19) Uani 0.418(12) 1 d G U P A 2
H5B H 0.712811 0.170737 0.517673 0.056 Uiso 0.418(12) 1 calc R U P A 2
C6B C 0.5921(5) 0.2077(10) 0.5353(2) 0.0440(18) Uani 0.418(12) 1 d G U P A 2
H6B H 0.608724 0.219620 0.565536 0.053 Uiso 0.418(12) 1 calc R U P A 2
C7B C 0.3487(8) 0.2371(19) 0.5228(5) 0.050(3) Uani 0.418(12) 1 d D U P A 2
H7BA H 0.343868 0.299870 0.497498 0.074 Uiso 0.418(12) 1 calc R U P A 2
H7BB H 0.303829 0.260097 0.541831 0.074 Uiso 0.418(12) 1 calc R U P A 2
H7BC H 0.341693 0.139758 0.512876 0.074 Uiso 0.418(12) 1 calc R U P A 2
C8B C 0.4426(9) 0.4069(13) 0.5602(5) 0.084(3) Uani 0.418(12) 1 d D U P A 2
H8BA H 0.494350 0.421765 0.580206 0.127 Uiso 0.418(12) 1 calc R U P A 2
H8BB H 0.391602 0.433632 0.574682 0.127 Uiso 0.418(12) 1 calc R U P A 2
H8BC H 0.445790 0.464418 0.534119 0.127 Uiso 0.418(12) 1 calc R U P A 2
C9B C 0.4396(6) 0.1651(15) 0.5878(3) 0.082(3) Uani 0.418(12) 1 d D U P A 2
H9BA H 0.437104 0.066014 0.579394 0.123 Uiso 0.418(12) 1 calc R U P A 2
H9BB H 0.390439 0.187508 0.604204 0.123 Uiso 0.418(12) 1 calc R U P A 2
H9BC H 0.493251 0.183400 0.605990 0.123 Uiso 0.418(12) 1 calc R U P A 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 Cl4 2.3552(5) . ?
Mn1 Cl1 2.3596(6) . ?
Mn1 Cl3 2.3609(6) . ?
Mn1 Cl2 2.3708(6) . ?
N1 C8 1.499(3) . ?
N1 C7 1.503(2) . ?
N1 C1 1.504(2) . ?
N1 C9 1.504(2) . ?
C1 C6 1.377(3) . ?
C1 C2 1.377(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N1A C1A 1.478(5) . ?
N1A C9A 1.497(5) . ?
N1A C8A 1.498(5) . ?
N1A C7A 1.500(6) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
N1B C1B 1.489(6) . ?
N1B C8B 1.503(7) . ?
N1B C9B 1.504(7) . ?
N1B C7B 1.513(7) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?

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
Cl4 Mn1 Cl1 110.75(2) . . ?
Cl4 Mn1 Cl3 107.28(2) . . ?
Cl1 Mn1 Cl3 112.04(2) . . ?
Cl4 Mn1 Cl2 106.94(2) . . ?
Cl1 Mn1 Cl2 106.85(2) . . ?
Cl3 Mn1 Cl2 112.91(2) . . ?
C8 N1 C7 108.11(16) . . ?
C8 N1 C1 112.74(15) . . ?
C7 N1 C1 108.52(13) . . ?
C8 N1 C9 107.45(15) . . ?
C7 N1 C9 109.40(15) . . ?
C1 N1 C9 110.56(14) . . ?
C6 C1 C2 121.08(17) . . ?
C6 C1 N1 117.87(16) . . ?
C2 C1 N1 121.00(17) . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.2(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1A N1A C9A 111.8(5) . . ?
C1A N1A C8A 109.3(5) . . ?
C9A N1A C8A 106.8(5) . . ?
C1A N1A C7A 110.9(8) . . ?
C9A N1A C7A 107.0(7) . . ?
C8A N1A C7A 110.9(7) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A N1A 119.5(4) . . ?
C6A C1A N1A 120.4(4) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
N1A C7A H7AA 109.5 . . ?
N1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
N1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C8A H8AA 109.5 . . ?
N1A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
N1A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N1A C9A H9AA 109.5 . . ?
N1A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
N1A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C1B N1B C8B 109.7(8) . . ?
C1B N1B C9B 112.2(7) . . ?
C8B N1B C9B 109.8(8) . . ?
C1B N1B C7B 110.8(10) . . ?
C8B N1B C7B 105.9(11) . . ?
C9B N1B C7B 108.3(9) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B N1B 116.6(6) . . ?
C6B C1B N1B 123.4(6) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
N1B C7B H7BA 109.5 . . ?
N1B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
N1B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N1B C8B H8BA 109.5 . . ?
N1B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
N1B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N1B C9B H9BA 109.5 . . ?
N1B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
N1B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 C6 171.85(17) . . . . ?
C7 N1 C1 C6 -68.4(2) . . . . ?
C9 N1 C1 C6 51.6(2) . . . . ?
C8 N1 C1 C2 -10.6(2) . . . . ?
C7 N1 C1 C2 109.12(19) . . . . ?
C9 N1 C1 C2 -130.89(19) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
N1 C1 C2 C3 -178.44(16) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
N1 C1 C6 C5 178.96(17) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C9A N1A C1A C2A 177.8(7) . . . . ?
C8A N1A C1A C2A -64.2(7) . . . . ?
C7A N1A C1A C2A 58.5(8) . . . . ?
C9A N1A C1A C6A -5.9(8) . . . . ?
C8A N1A C1A C6A 112.2(6) . . . . ?
C7A N1A C1A C6A -125.2(8) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
N1A C1A C2A C3A 176.3(4) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
N1A C1A C6A C5A -176.3(4) . . . . ?
C8B N1B C1B C2B -105.5(10) . . . . ?
C9B N1B C1B C2B 132.3(9) . . . . ?
C7B N1B C1B C2B 11.1(12) . . . . ?
C8B N1B C1B C6B 72.4(10) . . . . ?
C9B N1B C1B C6B -49.8(11) . . . . ?
C7B N1B C1B C6B -171.0(10) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
N1B C1B C2B C3B 178.0(6) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
N1B C1B C6B C5B -177.9(7) . . . . ?

_refine_diff_density_max         0.247
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.035


# SQUEEZE RESULTS (Version =  20216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.104 0.250 7.3 0.0 ' '
2 0.000 0.104 0.750 7.3 0.0 ' '
3 0.500 0.396 0.250 7.3 0.0 ' '
4 0.500 0.604 0.750 7.3 0.0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_THETM01_PTA2MnCl4           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The collected crystal was the best among 20 checked.
;
_vrf_PLAT911_PTA2MnCl4           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.556         29 Report
RESPONSE: These reflexes were omitted due bad statistics.
;
_vrf_PLAT913_PTA2MnCl4           
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....         12 Note  
RESPONSE: These reflexes were omitted due bad statistics.
;
# end Validation Reply Form






