# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1891611'
loop_
_audit_author_name
_audit_author_address
'Diptikanta Swain'
;Indian Institute of Science, Bangalore
India
;
_audit_update_record             
;
2019-01-17 deposited with the CCDC.	2019-03-27 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         ?
_chemical_formula_sum            'C2 H12 Cl4 Mn N6'
_chemical_formula_weight         316.92

#===============================================================================

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.6611(4)
_cell_length_b                   27.0793(14)
_cell_length_c                   15.6284(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.237(4)
_cell_angle_gamma                90
_cell_volume                     3659.6(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    14809
_cell_measurement_theta_min      3.417
_cell_measurement_theta_max      26.390

_exptl_crystal_description       block
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.928
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7431
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.0419
_diffrn_reflns_number            14809
_diffrn_reflns_av_unetI/netI     0.1146
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.417
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7417
_reflns_number_gt                4800
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0278(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7417
_refine_ls_number_parameters     374
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.27824(10) 0.56603(3) 0.79430(5) 0.0346(2) Uani 1 1 d . . . . .
Mn2 Mn 0.26463(9) 0.44974(3) 0.72344(4) 0.0308(2) Uani 1 1 d . . . . .
Mn3 Mn 0.26120(10) 0.33585(3) 0.64526(5) 0.0363(3) Uani 1 1 d . . . . .
Cl1 Cl 0.50075(19) 0.59459(7) 0.88748(8) 0.0549(5) Uani 1 1 d . . . . .
Cl2 Cl 0.27438(17) 0.63150(5) 0.68503(8) 0.0426(4) Uani 1 1 d . . . . .
Cl3 Cl 0.08374(19) 0.60407(7) 0.88304(8) 0.0526(4) Uani 1 1 d . . . . .
Cl4 Cl 0.46555(15) 0.51506(5) 0.69844(7) 0.0330(3) Uani 1 1 d . . . . .
Cl5 Cl 0.27499(16) 0.48024(5) 0.87738(7) 0.0342(3) Uani 1 1 d . . . . .
Cl6 Cl 0.06493(15) 0.51694(5) 0.69776(7) 0.0344(3) Uani 1 1 d . . . . .
Cl7 Cl 0.46831(16) 0.38178(5) 0.74982(8) 0.0377(3) Uani 1 1 d . . . . .
Cl8 Cl 0.25056(16) 0.42201(5) 0.57022(7) 0.0340(3) Uani 1 1 d . . . . .
Cl9 Cl 0.06896(16) 0.38127(5) 0.75023(7) 0.0361(3) Uani 1 1 d . . . . .
Cl10 Cl 0.4605(2) 0.30672(6) 0.55104(8) 0.0548(5) Uani 1 1 d . . . . .
Cl11 Cl 0.26628(19) 0.26170(6) 0.73781(8) 0.0453(4) Uani 1 1 d . . . . .
Cl12 Cl 0.04409(19) 0.30634(6) 0.54929(8) 0.0498(4) Uani 1 1 d . . . . .
C4 C 0.2515(6) 0.5631(2) 0.4560(3) 0.0339(13) Uani 1 1 d . . . . .
N12 N 0.3864(5) 0.5555(2) 0.4956(3) 0.0503(14) Uani 1 1 d . . . . .
H12A H 0.469625 0.560506 0.469438 0.060 Uiso 1 1 calc R U . . .
H12B H 0.391786 0.545371 0.547883 0.060 Uiso 1 1 calc R U . . .
N11 N 0.1236(5) 0.55565(19) 0.4958(3) 0.0476(14) Uani 1 1 d . . . . .
H11A H 0.128505 0.545723 0.548144 0.057 Uiso 1 1 calc R U . . .
H11B H 0.035164 0.560724 0.469451 0.057 Uiso 1 1 calc R U . . .
N10 N 0.2437(6) 0.5785(2) 0.3762(2) 0.0510(15) Uani 1 1 d . . . . .
H10A H 0.327100 0.583503 0.350144 0.061 Uiso 1 1 calc R U . . .
H10B H 0.155100 0.583521 0.349981 0.061 Uiso 1 1 calc R U . . .
C2 C 0.7675(6) 0.6259(2) 0.6686(3) 0.0365(13) Uani 1 1 d . . . . .
N4 N 0.7711(6) 0.6075(2) 0.7475(3) 0.0491(14) Uani 1 1 d . . . . .
H4A H 0.686185 0.601463 0.771484 0.059 Uiso 1 1 calc R U . . .
H4B H 0.858388 0.601519 0.774470 0.059 Uiso 1 1 calc R U . . .
N5 N 0.6349(6) 0.6348(2) 0.6284(3) 0.0520(14) Uani 1 1 d . . . . .
H5A H 0.631630 0.647142 0.577662 0.062 Uiso 1 1 calc R U . . .
H5B H 0.550439 0.628236 0.652535 0.062 Uiso 1 1 calc R U . . .
N6 N 0.8968(5) 0.6355(2) 0.6334(3) 0.0490(14) Uani 1 1 d . . . . .
H6A H 0.895435 0.647880 0.582692 0.059 Uiso 1 1 calc R U . . .
H6B H 0.983609 0.629437 0.660836 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7812(6) 0.4675(2) 0.8955(3) 0.0387(14) Uani 1 1 d . . . . .
N7 N 0.6490(6) 0.4584(2) 0.9312(3) 0.0561(16) Uani 1 1 d . . . . .
H7A H 0.562544 0.463944 0.903062 0.067 Uiso 1 1 calc R U . . .
H7B H 0.649678 0.447046 0.982617 0.067 Uiso 1 1 calc R U . . .
N8 N 0.7769(6) 0.4848(2) 0.8174(3) 0.0561(16) Uani 1 1 d . . . . .
H8A H 0.861481 0.489401 0.792234 0.067 Uiso 1 1 calc R U . . .
H8B H 0.689528 0.491523 0.791167 0.067 Uiso 1 1 calc R U . . .
N9 N 0.9139(6) 0.4572(2) 0.9357(3) 0.0618(17) Uani 1 1 d . . . . .
H9A H 0.998649 0.461762 0.910649 0.074 Uiso 1 1 calc R U . . .
H9B H 0.916318 0.445796 0.987089 0.074 Uiso 1 1 calc R U . . .
C1 C 0.2194(8) 0.1777(2) 0.4818(3) 0.0499(17) Uani 1 1 d . . . . .
N3 N 0.2494(6) 0.18726(19) 0.5626(3) 0.0611(17) Uani 1 1 d . . . . .
H3A H 0.292673 0.165254 0.595536 0.073 Uiso 1 1 calc R U . . .
H3B H 0.225885 0.215597 0.582985 0.073 Uiso 1 1 calc R U . . .
N2 N 0.2545(7) 0.1349(2) 0.4503(3) 0.077(2) Uani 1 1 d . . . . .
H2A H 0.297792 0.112739 0.482916 0.092 Uiso 1 1 calc R U . . .
H2B H 0.234324 0.128805 0.396810 0.092 Uiso 1 1 calc R U . . .
N1 N 0.1519(8) 0.2119(3) 0.4328(3) 0.100(3) Uani 1 1 d . . . . .
H1A H 0.128572 0.239985 0.454405 0.120 Uiso 1 1 calc R U . . .
H1B H 0.131240 0.206221 0.379259 0.120 Uiso 1 1 calc R U . . .
C5 C 0.7673(8) 0.2514(3) 0.7029(5) 0.064(2) Uani 1 1 d D . . . .
N13 N 0.7673(7) 0.2988(2) 0.6856(5) 0.0665(17) Uani 1 1 d D . . . .
N14A N 0.629(2) 0.2301(9) 0.714(2) 0.069(6) Uani 0.66(5) 1 d D . P . .
N14B N 0.639(4) 0.2237(18) 0.677(3) 0.069(6) Uani 0.34(5) 1 d D . P . .
N15A N 0.9046(19) 0.2322(7) 0.7371(12) 0.056(3) Uani 0.55(2) 1 d D . P . .
N15B N 0.893(2) 0.2223(8) 0.7004(14) 0.056(3) Uani 0.45(2) 1 d D . P . .
C6 C 0.6804(13) 0.2058(5) 0.4368(6) 0.096(3) Uiso 1 1 d D . . . .
N18A N 0.7624(16) 0.2139(6) 0.5109(8) 0.113(5) Uani 0.620(12) 1 d D . P . .
N18B N 0.755(3) 0.2495(10) 0.4583(15) 0.113(5) Uani 0.380(12) 1 d D . P . .
N17A N 0.679(3) 0.1574(8) 0.4286(13) 0.145(7) Uani 0.557(19) 1 d D . P . .
N17B N 0.749(4) 0.1673(10) 0.3916(15) 0.145(7) Uani 0.443(19) 1 d D . P . .
N16A N 0.5502(12) 0.2193(5) 0.3989(6) 0.115(4) Uani 0.789(13) 1 d D . P . .
N16B N 0.667(5) 0.2486(14) 0.403(2) 0.115(4) Uani 0.211(13) 1 d D . P . .
H13A H 0.689(6) 0.316(3) 0.668(5) 0.138 Uiso 1 1 d D U . . .
H13B H 0.861(4) 0.308(3) 0.678(5) 0.138 Uiso 1 1 d D U . . .


_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 2.4605(16) . ?
Mn1 Cl3 2.4671(17) . ?
Mn1 Cl1 2.4731(16) . ?
Mn1 Cl4 2.6563(15) . ?
Mn1 Cl5 2.6621(16) . ?
Mn1 Cl6 2.6725(15) . ?
Mn2 Cl8 2.5059(13) . ?
Mn2 Cl6 2.5272(15) . ?
Mn2 Cl4 2.5272(15) . ?
Mn2 Cl5 2.5405(13) . ?
Mn2 Cl9 2.5622(16) . ?
Mn2 Cl7 2.5663(16) . ?
Mn3 Cl10 2.4614(17) . ?
Mn3 Cl12 2.4710(16) . ?
Mn3 Cl11 2.4736(16) . ?
Mn3 Cl8 2.6106(16) . ?
Mn3 Cl7 2.6653(15) . ?
Mn3 Cl9 2.6990(16) . ?
C4 N12 1.307(6) . ?
C4 N10 1.313(6) . ?
C4 N11 1.317(6) . ?
C2 N5 1.300(7) . ?
C2 N6 1.302(7) . ?
C2 N4 1.328(6) . ?
C3 N8 1.305(6) . ?
C3 N9 1.308(7) . ?
C3 N7 1.325(7) . ?
C1 N3 1.300(6) . ?
C1 N2 1.301(8) . ?
C1 N1 1.318(8) . ?
C5 N13 1.311(9) . ?
C5 N14A 1.347(16) . ?
C5 N15B 1.35(2) . ?
C5 N15A 1.378(17) . ?
C5 N14B 1.38(3) . ?
N14A N14B 0.61(4) . ?
N15A N15B 0.636(18) . ?
C6 N16B 1.27(3) . ?
C6 N16A 1.296(13) . ?
C6 N17A 1.32(2) . ?
C6 N18A 1.342(14) . ?
C6 N18B 1.38(2) . ?
C6 N17B 1.41(3) . ?
N18A N18B 1.27(3) . ?
N18B N16B 1.11(4) . ?
N17A N17B 0.90(3) . ?
N16A N16B 1.29(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Mn1 Cl3 96.10(6) . . ?
Cl2 Mn1 Cl1 99.38(6) . . ?
Cl3 Mn1 Cl1 94.16(6) . . ?
Cl2 Mn1 Cl4 88.15(5) . . ?
Cl3 Mn1 Cl4 172.84(7) . . ?
Cl1 Mn1 Cl4 90.81(5) . . ?
Cl2 Mn1 Cl5 165.27(5) . . ?
Cl3 Mn1 Cl5 93.66(5) . . ?
Cl1 Mn1 Cl5 90.87(5) . . ?
Cl4 Mn1 Cl5 81.10(5) . . ?
Cl2 Mn1 Cl6 89.12(5) . . ?
Cl3 Mn1 Cl6 93.03(6) . . ?
Cl1 Mn1 Cl6 168.21(7) . . ?
Cl4 Mn1 Cl6 81.25(5) . . ?
Cl5 Mn1 Cl6 79.36(5) . . ?
Cl8 Mn2 Cl6 93.90(5) . . ?
Cl8 Mn2 Cl4 93.37(5) . . ?
Cl6 Mn2 Cl4 86.70(5) . . ?
Cl8 Mn2 Cl5 178.29(6) . . ?
Cl6 Mn2 Cl5 84.46(5) . . ?
Cl4 Mn2 Cl5 86.04(5) . . ?
Cl8 Mn2 Cl9 86.70(5) . . ?
Cl6 Mn2 Cl9 95.39(5) . . ?
Cl4 Mn2 Cl9 177.90(6) . . ?
Cl5 Mn2 Cl9 93.95(5) . . ?
Cl8 Mn2 Cl7 86.25(5) . . ?
Cl6 Mn2 Cl7 179.74(6) . . ?
Cl4 Mn2 Cl7 93.08(5) . . ?
Cl5 Mn2 Cl7 95.39(5) . . ?
Cl9 Mn2 Cl7 84.83(5) . . ?
Cl10 Mn3 Cl12 93.94(6) . . ?
Cl10 Mn3 Cl11 95.72(6) . . ?
Cl12 Mn3 Cl11 94.60(6) . . ?
Cl10 Mn3 Cl8 91.48(5) . . ?
Cl12 Mn3 Cl8 90.57(5) . . ?
Cl11 Mn3 Cl8 170.81(5) . . ?
Cl10 Mn3 Cl7 92.63(6) . . ?
Cl12 Mn3 Cl7 170.34(6) . . ?
Cl11 Mn3 Cl7 91.79(5) . . ?
Cl8 Mn3 Cl7 82.18(5) . . ?
Cl10 Mn3 Cl9 170.86(7) . . ?
Cl12 Mn3 Cl9 92.40(5) . . ?
Cl11 Mn3 Cl9 90.33(5) . . ?
Cl8 Mn3 Cl9 81.86(5) . . ?
Cl7 Mn3 Cl9 80.31(5) . . ?
Mn2 Cl4 Mn1 80.14(4) . . ?
Mn2 Cl5 Mn1 79.79(4) . . ?
Mn2 Cl6 Mn1 79.83(4) . . ?
Mn2 Cl7 Mn3 78.66(4) . . ?
Mn2 Cl8 Mn3 80.79(4) . . ?
Mn2 Cl9 Mn3 78.11(4) . . ?
N12 C4 N10 119.8(5) . . ?
N12 C4 N11 120.3(5) . . ?
N10 C4 N11 119.8(5) . . ?
N5 C2 N6 121.1(5) . . ?
N5 C2 N4 119.5(5) . . ?
N6 C2 N4 119.4(5) . . ?
N8 C3 N9 120.2(5) . . ?
N8 C3 N7 118.8(5) . . ?
N9 C3 N7 120.9(5) . . ?
N3 C1 N2 120.5(6) . . ?
N3 C1 N1 118.8(6) . . ?
N2 C1 N1 120.8(5) . . ?
N13 C5 N14A 117.0(12) . . ?
N13 C5 N15B 123.9(12) . . ?
N14A C5 N15B 118.6(16) . . ?
N13 C5 N15A 116.1(10) . . ?
N14A C5 N15A 122.8(14) . . ?
N15B C5 N15A 27.0(8) . . ?
N13 C5 N14B 119(2) . . ?
N14A C5 N14B 25.8(15) . . ?
N15B C5 N14B 108(3) . . ?
N15A C5 N14B 125(2) . . ?
N14B N14A C5 80(4) . . ?
N14A N14B C5 74(4) . . ?
N15B N15A C5 74(3) . . ?
N15A N15B C5 79(3) . . ?
N16B C6 N16A 60(2) . . ?
N16B C6 N17A 150(2) . . ?
N16A C6 N17A 103.4(15) . . ?
N16B C6 N18A 104(2) . . ?
N16A C6 N18A 138.9(12) . . ?
N17A C6 N18A 104.3(15) . . ?
N16B C6 N18B 50(2) . . ?
N16A C6 N18B 104.7(16) . . ?
N17A C6 N18B 151(2) . . ?
N18A C6 N18B 55.5(12) . . ?
N16B C6 N17B 120(2) . . ?
N16A C6 N17B 111.0(16) . . ?
N17A C6 N17B 38.3(11) . . ?
N18A C6 N17B 109.6(16) . . ?
N18B C6 N17B 123.6(18) . . ?
N18B N18A C6 63.7(11) . . ?
N16B N18B N18A 120(3) . . ?
N16B N18B C6 60(2) . . ?
N18A N18B C6 60.8(14) . . ?
N17B N17A C6 76(2) . . ?
N17A N17B C6 65(2) . . ?
N16B N16A C6 59.1(14) . . ?
N18B N16B C6 70(2) . . ?
N18B N16B N16A 123(4) . . ?
C6 N16B N16A 61(2) . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.115





# start Validation Reply Form
_vrf_PLAT043_shelx               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      10.09 Check 
RESPONSE: Because of disorder in guanidinium cations, the location of 
          hydrohen atoms on nitrogen atoms are not successful, 
          hence the weight difference. 
;
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1891612'
loop_
_audit_author_name
_audit_author_address
'Diptikanta Swain'
;Indian Institute of Science, Bangalore
India
;
_audit_update_record             
;
2019-01-17 deposited with the CCDC.	2019-03-27 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         ?
_chemical_formula_sum            'C2 H12 Cl4 Mn N6'
_chemical_formula_weight         316.92

#===============================================================================

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.6227(5)
_cell_length_b                   27.06250(12)
_cell_length_c                   15.4303(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3600.7(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9405
_cell_measurement_theta_min      3.268
_cell_measurement_theta_max      26.355

_exptl_crystal_description       block
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.960
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7431
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.0419
_diffrn_reflns_number            9405
_diffrn_reflns_av_unetI/netI     0.1328
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         3.268
_diffrn_reflns_theta_max         26.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             6624
_reflns_number_gt                5044
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_max     0.776
_reflns_Friedel_fraction_full    0.807

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+6.5091P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6624
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1589
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.7919(2) 0.31777(6) 0.20540(12) 0.0209(5) Uani 1 1 d . . . . .
Mn2 Mn 0.7705(3) 0.20094(6) 0.27451(11) 0.0185(4) Uani 1 1 d . . . . .
Mn3 Mn 0.7499(3) 0.08587(6) 0.34712(11) 0.0206(4) Uani 1 1 d . . . . .
Cl1 Cl 1.0163(4) 0.34513(13) 0.1154(2) 0.0318(8) Uani 1 1 d . . . . .
Cl2 Cl 0.7966(4) 0.38169(10) 0.3185(2) 0.0258(7) Uani 1 1 d . . . . .
Cl3 Cl 0.5966(4) 0.35684(11) 0.1124(2) 0.0283(8) Uani 1 1 d . . . . .
Cl4 Cl 0.9798(4) 0.26455(10) 0.3050(2) 0.0200(7) Uani 1 1 d . . . . .
Cl5 Cl 0.7796(4) 0.23280(9) 0.12084(17) 0.0190(6) Uani 1 1 d . . . . .
Cl6 Cl 0.5800(4) 0.26990(11) 0.3001(2) 0.0196(7) Uani 1 1 d . . . . .
Cl7 Cl 0.9587(4) 0.13020(11) 0.2413(2) 0.0220(7) Uani 1 1 d . . . . .
Cl8 Cl 0.7682(4) 0.17064(9) 0.42732(17) 0.0186(6) Uani 1 1 d . . . . .
Cl9 Cl 0.5593(4) 0.13634(11) 0.2446(2) 0.0213(7) Uani 1 1 d . . . . .
Cl10 Cl 0.9598(4) 0.05294(12) 0.4397(2) 0.0297(8) Uani 1 1 d . . . . .
Cl11 Cl 0.7336(4) 0.01367(10) 0.25025(19) 0.0221(7) Uani 1 1 d . . . . .
Cl12 Cl 0.5390(4) 0.05772(12) 0.4430(2) 0.0265(8) Uani 1 1 d . . . . .
C1 C 0.7784(16) 0.2774(4) 0.8965(8) 0.020(3) Uani 1 1 d . . . . .
N1 N 0.9132(12) 0.2852(4) 0.9358(8) 0.029(3) Uani 1 1 d . . . . .
H1A H 0.915396 0.298535 0.987830 0.035 Uiso 1 1 calc R U . . .
H1B H 1.000425 0.277076 0.909835 0.035 Uiso 1 1 calc R U . . .
N2 N 0.6465(13) 0.2894(4) 0.9348(8) 0.024(3) Uani 1 1 d . . . . .
H2A H 0.647418 0.302759 0.986777 0.029 Uiso 1 1 calc R U . . .
H2B H 0.557724 0.284084 0.908212 0.029 Uiso 1 1 calc R U . . .
N3 N 0.7752(15) 0.2597(4) 0.8163(7) 0.033(3) Uani 1 1 d . . . . .
H3A H 0.686061 0.256113 0.789229 0.040 Uiso 1 1 calc R U . . .
H3B H 0.862240 0.251553 0.790136 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2451(17) 0.0068(4) 0.2772(8) 0.025(3) Uani 1 1 d . . . . .
N4 N 0.2562(14) 0.0533(3) 0.3028(7) 0.032(3) Uani 1 1 d . . . . .
H4A H 0.345867 0.064926 0.320768 0.038 Uiso 1 1 calc R U . . .
H4B H 0.174035 0.072518 0.301800 0.038 Uiso 1 1 calc R U . . .
N5 N 0.3663(13) -0.0222(4) 0.2783(9) 0.031(3) Uani 1 1 d . . . . .
H5A H 0.456389 -0.010864 0.296167 0.037 Uiso 1 1 calc R U . . .
H5B H 0.357815 -0.053122 0.261093 0.037 Uiso 1 1 calc R U . . .
N6 N 0.1077(14) -0.0095(4) 0.2494(9) 0.042(4) Uani 1 1 d . . . . .
H6A H 0.097755 -0.040238 0.231516 0.051 Uiso 1 1 calc R U . . .
H6B H 0.027152 0.010419 0.249049 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3068(18) 0.4256(5) 0.9922(9) 0.030(3) Uani 1 1 d . . . . .
N7 N 0.2616(15) 0.4384(4) 1.0709(7) 0.030(3) Uani 1 1 d . . . . .
H7A H 0.203289 0.418217 1.101541 0.036 Uiso 1 1 calc R U . . .
H7B H 0.289791 0.467069 1.092596 0.036 Uiso 1 1 calc R U . . .
N8 N 0.2659(15) 0.3830(3) 0.9589(7) 0.032(3) Uani 1 1 d . . . . .
H8A H 0.207620 0.362573 0.989003 0.038 Uiso 1 1 calc R U . . .
H8B H 0.296709 0.374884 0.906463 0.038 Uiso 1 1 calc R U . . .
N9 N 0.4059(18) 0.4562(4) 0.9460(9) 0.051(4) Uani 1 1 d . . . . .
H9A H 0.440636 0.446954 0.894918 0.062 Uiso 1 1 calc R U . . .
H9B H 0.434092 0.484868 0.967873 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7647(17) 0.3122(4) 0.5458(8) 0.023(3) Uani 1 1 d . . . . .
N10 N 0.6323(13) 0.3049(4) 0.5046(8) 0.029(3) Uani 1 1 d . . . . .
H10A H 0.632777 0.295191 0.450141 0.035 Uiso 1 1 calc R U . . .
H10B H 0.543655 0.309732 0.531546 0.035 Uiso 1 1 calc R U . . .
N11 N 0.7584(15) 0.3281(4) 0.6277(7) 0.032(3) Uani 1 1 d . . . . .
H11A H 0.668015 0.333389 0.652489 0.038 Uiso 1 1 calc R U . . .
H11B H 0.844614 0.333329 0.656776 0.038 Uiso 1 1 calc R U . . .
N12 N 0.9004(13) 0.3054(4) 0.5076(8) 0.028(3) Uani 1 1 d . . . . .
H12A H 0.904319 0.295684 0.453259 0.033 Uiso 1 1 calc R U . . .
H12B H 0.986793 0.310539 0.536653 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2950(16) 0.3775(4) 0.3368(9) 0.024(3) Uani 1 1 d . . . . .
N13 N 0.2940(15) 0.3595(4) 0.2561(7) 0.030(3) Uani 1 1 d . . . . .
H13A H 0.205280 0.354356 0.229372 0.036 Uiso 1 1 calc R U . . .
H13B H 0.381977 0.352786 0.229722 0.036 Uiso 1 1 calc R U . . .
N14 N 0.4275(14) 0.3875(4) 0.3765(9) 0.031(3) Uani 1 1 d . . . . .
H14A H 0.426883 0.400695 0.428589 0.037 Uiso 1 1 calc R U . . .
H14B H 0.516243 0.380868 0.350777 0.037 Uiso 1 1 calc R U . . .
N15 N 0.1610(14) 0.3871(4) 0.3740(9) 0.032(3) Uani 1 1 d . . . . .
H15A H 0.158496 0.400297 0.426073 0.038 Uiso 1 1 calc R U . . .
H15B H 0.073916 0.380251 0.346779 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1425(19) 0.9421(5) 0.5509(9) 0.030(3) Uani 1 1 d . . . . .
N16 N 0.2062(17) 0.9582(4) 0.4762(8) 0.046(4) Uani 1 1 d . . . . .
H16A H 0.284820 0.942105 0.453171 0.055 Uiso 1 1 calc R U . . .
H16B H 0.169279 0.984703 0.450508 0.055 Uiso 1 1 calc R U . . .
N17 N 0.2022(16) 0.9020(4) 0.5871(9) 0.045(3) Uani 1 1 d . . . . .
H17A H 0.280784 0.886822 0.562402 0.054 Uiso 1 1 calc R U . . .
H17B H 0.163176 0.890635 0.635842 0.054 Uiso 1 1 calc R U . . .
N18 N 0.0218(16) 0.9659(4) 0.5881(9) 0.045(4) Uani 1 1 d . . . . .
H18A H -0.017931 0.954803 0.636867 0.054 Uiso 1 1 calc R U . . .
H18B H -0.017094 0.992542 0.563544 0.054 Uiso 1 1 calc R U . . .


_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 Cl3 2.452(4) . ?
Mn1 Cl2 2.457(3) . ?
Mn1 Cl1 2.494(4) . ?
Mn1 Cl5 2.646(3) . ?
Mn1 Cl4 2.657(4) . ?
Mn1 Cl6 2.674(4) . ?
Mn2 Cl8 2.497(3) . ?
Mn2 Cl6 2.517(3) . ?
Mn2 Cl5 2.524(3) . ?
Mn2 Cl4 2.538(3) . ?
Mn2 Cl7 2.561(4) . ?
Mn2 Cl9 2.567(4) . ?
Mn3 Cl11 2.464(3) . ?
Mn3 Cl12 2.465(4) . ?
Mn3 Cl10 2.472(4) . ?
Mn3 Cl8 2.611(3) . ?
Mn3 Cl9 2.659(4) . ?
Mn3 Cl7 2.711(4) . ?
C1 N2 1.322(17) . ?
C1 N1 1.328(17) . ?
C1 N3 1.328(15) . ?
C2 N5 1.308(17) . ?
C2 N4 1.322(14) . ?
C2 N6 1.334(18) . ?
C3 N8 1.309(16) . ?
C3 N7 1.321(17) . ?
C3 N9 1.388(19) . ?
C4 N10 1.322(17) . ?
C4 N12 1.323(17) . ?
C4 N11 1.335(15) . ?
C5 N15 1.316(17) . ?
C5 N14 1.324(17) . ?
C5 N13 1.337(16) . ?
C6 N17 1.325(17) . ?
C6 N16 1.348(18) . ?
C6 N18 1.352(19) . ?

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
Cl3 Mn1 Cl2 97.08(13) . . ?
Cl3 Mn1 Cl1 94.53(13) . . ?
Cl2 Mn1 Cl1 100.01(13) . . ?
Cl3 Mn1 Cl5 93.35(12) . . ?
Cl2 Mn1 Cl5 164.27(12) . . ?
Cl1 Mn1 Cl5 90.84(12) . . ?
Cl3 Mn1 Cl4 172.24(13) . . ?
Cl2 Mn1 Cl4 87.76(12) . . ?
Cl1 Mn1 Cl4 90.57(13) . . ?
Cl5 Mn1 Cl4 80.72(10) . . ?
Cl3 Mn1 Cl6 93.39(13) . . ?
Cl2 Mn1 Cl6 87.95(12) . . ?
Cl1 Mn1 Cl6 167.98(13) . . ?
Cl5 Mn1 Cl6 79.68(10) . . ?
Cl4 Mn1 Cl6 80.68(10) . . ?
Cl8 Mn2 Cl6 95.17(12) . . ?
Cl8 Mn2 Cl5 178.46(14) . . ?
Cl6 Mn2 Cl5 85.07(11) . . ?
Cl8 Mn2 Cl4 93.07(12) . . ?
Cl6 Mn2 Cl4 86.11(11) . . ?
Cl5 Mn2 Cl4 85.44(11) . . ?
Cl8 Mn2 Cl7 87.04(11) . . ?
Cl6 Mn2 Cl7 177.28(14) . . ?
Cl5 Mn2 Cl7 92.75(12) . . ?
Cl4 Mn2 Cl7 95.36(12) . . ?
Cl8 Mn2 Cl9 86.59(11) . . ?
Cl6 Mn2 Cl9 94.02(12) . . ?
Cl5 Mn2 Cl9 94.90(12) . . ?
Cl4 Mn2 Cl9 179.64(14) . . ?
Cl7 Mn2 Cl9 84.52(10) . . ?
Cl11 Mn3 Cl12 94.42(12) . . ?
Cl11 Mn3 Cl10 96.11(12) . . ?
Cl12 Mn3 Cl10 94.69(12) . . ?
Cl11 Mn3 Cl8 170.94(12) . . ?
Cl12 Mn3 Cl8 91.81(12) . . ?
Cl10 Mn3 Cl8 89.92(12) . . ?
Cl11 Mn3 Cl9 90.63(11) . . ?
Cl12 Mn3 Cl9 93.45(13) . . ?
Cl10 Mn3 Cl9 168.99(13) . . ?
Cl8 Mn3 Cl9 82.42(10) . . ?
Cl11 Mn3 Cl7 91.35(11) . . ?
Cl12 Mn3 Cl7 171.27(13) . . ?
Cl10 Mn3 Cl7 91.20(13) . . ?
Cl8 Mn3 Cl7 81.74(10) . . ?
Cl9 Mn3 Cl7 79.92(10) . . ?
Mn2 Cl4 Mn1 80.03(11) . . ?
Mn2 Cl5 Mn1 80.50(9) . . ?
Mn2 Cl6 Mn1 80.07(10) . . ?
Mn2 Cl7 Mn3 77.85(11) . . ?
Mn2 Cl8 Mn3 80.88(9) . . ?
Mn2 Cl9 Mn3 78.71(11) . . ?
N2 C1 N1 120.7(10) . . ?
N2 C1 N3 119.1(13) . . ?
N1 C1 N3 120.1(13) . . ?
N5 C2 N4 120.6(13) . . ?
N5 C2 N6 121.0(11) . . ?
N4 C2 N6 118.4(13) . . ?
N8 C3 N7 120.8(14) . . ?
N8 C3 N9 119.3(13) . . ?
N7 C3 N9 119.8(13) . . ?
N10 C4 N12 121.9(11) . . ?
N10 C4 N11 117.9(14) . . ?
N12 C4 N11 120.1(13) . . ?
N15 C5 N14 121.0(12) . . ?
N15 C5 N13 118.2(13) . . ?
N14 C5 N13 120.7(13) . . ?
N17 C6 N16 117.8(15) . . ?
N17 C6 N18 120.6(14) . . ?
N16 C6 N18 121.6(13) . . ?

_refine_diff_density_max         1.688
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.157



