# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H24 Cl Mn0.50 N4'
_chemical_formula_weight         539.48

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'
N N 0.0311 0.0180 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab -2yc'
_symmetry_Int_Tables_number      60

loop_
_symmetry_equiv_pos_as_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                   28.73200(10)
_cell_length_b                   13.59960(10)
_cell_length_c                   17.57500(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6867.32(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    76182
_cell_measurement_theta_min      2.9450
_cell_measurement_theta_max      76.3372

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2236
_exptl_absorpt_coefficient_mu    2.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_crystal_treatment        
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.5861
_diffrn_standards_number         179215
_diffrn_reflns_number            170380
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0083
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         76.52
_reflns_number_total             7203
_reflns_number_gt                6772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+3.0471P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7203
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C22 C 0.15940(5) 1.09799(11) 0.24403(7) 0.0318(3) Uani 1 1 d . . .
C31 C 0.61797(5) 0.58542(11) 0.20645(8) 0.0327(3) Uani 1 1 d . . .
C33 C 0.55081(5) 0.49469(12) 0.16422(9) 0.0412(4) Uani 1 1 d . . .
H33 H 0.5302 0.4431 0.1725 0.049 Uiso 1 1 calc R . .
C29 C 0.57355(5) 0.62771(11) 0.09492(8) 0.0374(3) Uani 1 1 d . . .
H29 H 0.5690 0.6703 0.0542 0.045 Uiso 1 1 calc R . .
C25 C 0.43120(5) 0.80496(12) -0.01351(10) 0.0420(3) Uani 1 1 d . . .
H25 H 0.4364 0.8606 -0.0431 0.050 Uiso 1 1 calc R . .
C27 C 0.41952(6) 0.63872(12) 0.06859(9) 0.0423(3) Uani 1 1 d . . .
H27 H 0.4152 0.5822 0.0975 0.051 Uiso 1 1 calc R . .
C23 C 0.17359(5) 1.02368(11) 0.19471(8) 0.0367(3) Uani 1 1 d . . .
H23 H 0.1564 0.9658 0.1922 0.044 Uiso 1 1 calc R . .
C30 C 0.60967(5) 0.64757(11) 0.14491(8) 0.0369(3) Uani 1 1 d . . .
H30 H 0.6284 0.7025 0.1374 0.044 Uiso 1 1 calc R . .
C24 C 0.39646(5) 0.80566(11) 0.04218(9) 0.0366(3) Uani 1 1 d . . .
C28 C 0.39091(6) 0.71846(12) 0.08256(9) 0.0441(4) Uani 1 1 d . . .
H28 H 0.3677 0.7138 0.1193 0.053 Uiso 1 1 calc R . .
C21 C 0.18614(5) 1.18374(11) 0.24604(8) 0.0348(3) Uani 1 1 d . . .
H21 H 0.1775 1.2345 0.2786 0.042 Uiso 1 1 calc R . .
C26 C 0.45788(5) 0.72145(12) -0.02466(10) 0.0425(3) Uani 1 1 d . . .
H26 H 0.4805 0.7231 -0.0624 0.051 Uiso 1 1 calc R . .
C32 C 0.58597(5) 0.50943(12) 0.21686(9) 0.0401(3) Uani 1 1 d . . .
H32 H 0.5883 0.4687 0.2592 0.048 Uiso 1 1 calc R . .
Mn1 Mn 0.5000 0.5000 0.0000 0.02945(9) Uani 1 2 d S . .
Cl1 Cl 0.448775(11) 0.40326(3) 0.089985(19) 0.03431(9) Uani 1 1 d . . .
N3 N 0.45311(4) 0.63840(9) 0.01557(7) 0.0365(3) Uani 1 1 d . . .
N1 N 0.27838(4) 1.13274(9) 0.10432(7) 0.0354(3) Uani 1 1 d . . .
C3 C 0.24912(5) 1.34287(11) -0.02124(9) 0.0377(3) Uani 1 1 d . . .
H3 H 0.2236 1.3656 -0.0486 0.045 Uiso 1 1 calc R . .
C4 C 0.29103(5) 1.39505(10) -0.02399(8) 0.0336(3) Uani 1 1 d . . .
C15 C 0.30857(5) 1.05350(10) 0.08864(8) 0.0330(3) Uani 1 1 d . . .
C19 C 0.35804(5) 0.96292(12) 0.00269(8) 0.0369(3) Uani 1 1 d . . .
H19 H 0.3717 0.9567 -0.0451 0.044 Uiso 1 1 calc R . .
C13 C 0.23883(5) 1.11983(11) 0.15155(8) 0.0326(3) Uani 1 1 d . . .
C16 C 0.31845(5) 0.98456(11) 0.14494(9) 0.0371(3) Uani 1 1 d . . .
H16 H 0.3058 0.9921 0.1933 0.045 Uiso 1 1 calc R . .
C5 C 0.32841(5) 1.35820(11) 0.01826(9) 0.0358(3) Uani 1 1 d . . .
H5 H 0.3566 1.3920 0.0181 0.043 Uiso 1 1 calc R . .
C1 C 0.28252(5) 1.22144(10) 0.06207(8) 0.0323(3) Uani 1 1 d . . .
C6 C 0.32443(5) 1.27259(11) 0.06037(8) 0.0352(3) Uani 1 1 d . . .
H6 H 0.3499 1.2492 0.0876 0.042 Uiso 1 1 calc R . .
N4 N 0.54475(4) 0.55043(10) 0.10194(7) 0.0358(3) Uani 1 1 d . . .
C17 C 0.34686(5) 0.90527(11) 0.12963(9) 0.0382(3) Uani 1 1 d . . .
H17 H 0.3527 0.8595 0.1678 0.046 Uiso 1 1 calc R . .
C18 C 0.36713(5) 0.89227(11) 0.05784(9) 0.0351(3) Uani 1 1 d . . .
C20 C 0.32920(5) 1.04222(11) 0.01706(9) 0.0358(3) Uani 1 1 d . . .
H20 H 0.3235 1.0882 -0.0210 0.043 Uiso 1 1 calc R . .
C12 C 0.21269(5) 1.03388(11) 0.14933(8) 0.0364(3) Uani 1 1 d . . .
H12 H 0.2215 0.9829 0.1172 0.044 Uiso 1 1 calc R . .
C2 C 0.24495(5) 1.25795(11) 0.02155(9) 0.0368(3) Uani 1 1 d . . .
H2 H 0.2166 1.2250 0.0231 0.044 Uiso 1 1 calc R . .
C14 C 0.22521(5) 1.19474(11) 0.20060(8) 0.0361(3) Uani 1 1 d . . .
H14 H 0.2424 1.2526 0.2029 0.043 Uiso 1 1 calc R . .
C11 C 0.33268(6) 1.55088(11) -0.05932(11) 0.0475(4) Uani 1 1 d . . .
H11 H 0.3562 1.5356 -0.0249 0.057 Uiso 1 1 calc R . .
C8 C 0.26163(6) 1.51650(14) -0.12058(11) 0.0511(4) Uani 1 1 d . . .
H8 H 0.2358 1.4770 -0.1295 0.061 Uiso 1 1 calc R . .
C7 C 0.29507(5) 1.48742(11) -0.06797(9) 0.0383(3) Uani 1 1 d . . .
N2 N 0.30290(6) 1.66529(12) -0.15102(10) 0.0602(4) Uani 1 1 d . . .
C10 C 0.33538(7) 1.63626(13) -0.10132(12) 0.0555(5) Uani 1 1 d . . .
H10 H 0.3614 1.6761 -0.0947 0.067 Uiso 1 1 calc R . .
C9 C 0.26685(7) 1.60401(16) -0.15956(12) 0.0622(5) Uani 1 1 d . . .
H9 H 0.2437 1.6215 -0.1941 0.075 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C22 0.0293(7) 0.0375(7) 0.0285(6) 0.0005(5) 0.0004(5) -0.0024(6)
C31 0.0306(7) 0.0394(7) 0.0282(6) -0.0021(5) 0.0000(5) -0.0027(6)
C33 0.0358(8) 0.0517(9) 0.0362(8) 0.0033(6) -0.0020(6) -0.0128(6)
C29 0.0381(7) 0.0413(8) 0.0329(7) 0.0003(6) -0.0060(6) -0.0030(6)
C25 0.0379(8) 0.0372(8) 0.0510(9) 0.0019(7) 0.0102(7) 0.0016(6)
C27 0.0411(8) 0.0403(8) 0.0456(8) 0.0027(7) 0.0093(7) 0.0061(6)
C23 0.0361(7) 0.0365(7) 0.0375(7) -0.0042(6) 0.0033(6) -0.0085(6)
C30 0.0369(7) 0.0397(8) 0.0340(7) 0.0005(6) -0.0058(6) -0.0062(6)
C24 0.0313(7) 0.0368(7) 0.0416(8) -0.0030(6) 0.0037(6) 0.0010(6)
C28 0.0419(8) 0.0426(8) 0.0478(9) 0.0030(7) 0.0141(7) 0.0072(7)
C21 0.0342(7) 0.0358(7) 0.0343(7) -0.0062(6) 0.0057(5) -0.0019(6)
C26 0.0369(7) 0.0412(8) 0.0493(9) -0.0020(7) 0.0118(7) 0.0011(6)
C32 0.0368(7) 0.0524(9) 0.0311(7) 0.0055(6) -0.0032(6) -0.0106(7)
Mn1 0.02271(15) 0.03582(17) 0.02983(16) -0.00628(12) -0.00146(11) 0.00057(11)
Cl1 0.02834(16) 0.03988(18) 0.03470(17) -0.00482(13) 0.00222(12) -0.00187(12)
N3 0.0305(6) 0.0383(7) 0.0406(6) -0.0035(5) 0.0025(5) 0.0038(5)
N1 0.0305(6) 0.0331(6) 0.0427(7) 0.0001(5) 0.0098(5) 0.0019(5)
C3 0.0292(7) 0.0355(7) 0.0484(8) -0.0024(6) -0.0007(6) 0.0017(6)
C4 0.0299(7) 0.0323(7) 0.0386(7) -0.0059(6) 0.0051(6) 0.0007(5)
C15 0.0280(6) 0.0320(7) 0.0389(7) -0.0038(6) 0.0031(5) -0.0004(5)
C19 0.0338(7) 0.0381(8) 0.0388(8) -0.0035(6) 0.0073(6) 0.0010(6)
C13 0.0284(6) 0.0359(7) 0.0335(7) -0.0010(5) 0.0045(5) -0.0002(5)
C16 0.0356(7) 0.0401(8) 0.0356(7) -0.0020(6) 0.0056(6) 0.0027(6)
C5 0.0285(7) 0.0377(8) 0.0413(7) -0.0044(6) 0.0033(6) -0.0039(6)
C1 0.0293(6) 0.0315(7) 0.0362(7) -0.0049(5) 0.0073(5) 0.0010(5)
C6 0.0278(6) 0.0389(7) 0.0391(7) -0.0018(6) 0.0015(6) 0.0008(6)
N4 0.0310(6) 0.0452(7) 0.0312(6) -0.0038(5) -0.0035(5) -0.0043(5)
C17 0.0379(7) 0.0379(8) 0.0389(7) 0.0003(6) 0.0018(6) 0.0033(6)
C18 0.0293(6) 0.0343(7) 0.0417(8) -0.0026(6) 0.0034(6) -0.0008(5)
C20 0.0350(7) 0.0355(7) 0.0369(7) 0.0004(6) 0.0045(6) 0.0022(6)
C12 0.0358(7) 0.0365(7) 0.0370(7) -0.0078(6) 0.0048(6) -0.0023(6)
C2 0.0272(6) 0.0359(7) 0.0475(8) -0.0029(6) 0.0024(6) -0.0042(6)
C14 0.0327(7) 0.0345(7) 0.0410(7) -0.0061(6) 0.0065(6) -0.0058(6)
C11 0.0440(8) 0.0310(8) 0.0674(11) -0.0033(7) 0.0026(8) -0.0011(6)
C8 0.0413(9) 0.0541(10) 0.0578(10) 0.0130(8) 0.0033(8) -0.0027(7)
C7 0.0341(7) 0.0343(7) 0.0465(8) -0.0039(6) 0.0089(6) 0.0034(6)
N2 0.0584(9) 0.0474(8) 0.0748(11) 0.0156(8) 0.0190(8) 0.0036(7)
C10 0.0525(10) 0.0355(9) 0.0785(13) 0.0006(8) 0.0119(9) -0.0045(7)
C9 0.0539(11) 0.0650(12) 0.0678(12) 0.0248(10) 0.0056(9) 0.0039(9)

_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
C22 C23 1.392(2) . ?
C22 C21 1.397(2) . ?
C22 C31 1.4845(18) 6_566 ?
C31 C30 1.393(2) . ?
C31 C32 1.395(2) . ?
C31 C22 1.4845(18) 6_656 ?
C33 N4 1.343(2) . ?
C33 C32 1.384(2) . ?
C29 N4 1.343(2) . ?
C29 C30 1.386(2) . ?
C25 C26 1.384(2) . ?
C25 C24 1.398(2) . ?
C27 N3 1.3416(19) . ?
C27 C28 1.383(2) . ?
C23 C12 1.385(2) . ?
C24 C28 1.391(2) . ?
C24 C18 1.474(2) . ?
C21 C14 1.3856(19) . ?
C26 N3 1.340(2) . ?
Mn1 N4 2.3094(11) . ?
Mn1 N4 2.3094(11) 5_665 ?
Mn1 N3 2.3307(12) 5_665 ?
Mn1 N3 2.3307(12) . ?
Mn1 Cl1 2.5294(3) 5_665 ?
Mn1 Cl1 2.5294(3) . ?
N1 C15 1.4106(18) . ?
N1 C13 1.4181(17) . ?
N1 C1 1.4215(18) . ?
C3 C2 1.383(2) . ?
C3 C4 1.398(2) . ?
C4 C5 1.399(2) . ?
C4 C7 1.480(2) . ?
C15 C16 1.392(2) . ?
C15 C20 1.399(2) . ?
C19 C20 1.383(2) . ?
C19 C18 1.390(2) . ?
C13 C12 1.390(2) . ?
C13 C14 1.391(2) . ?
C16 C17 1.379(2) . ?
C5 C6 1.384(2) . ?
C1 C2 1.385(2) . ?
C1 C6 1.3910(19) . ?
C17 C18 1.401(2) . ?
C11 C10 1.378(2) . ?
C11 C7 1.391(2) . ?
C8 C9 1.381(3) . ?
C8 C7 1.391(2) . ?
N2 C10 1.338(3) . ?
N2 C9 1.338(3) . ?

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
C23 C22 C21 117.43(13) . . ?
C23 C22 C31 121.08(13) . 6_566 ?
C21 C22 C31 121.48(13) . 6_566 ?
C30 C31 C32 116.00(13) . . ?
C30 C31 C22 121.51(13) . 6_656 ?
C32 C31 C22 122.46(13) . 6_656 ?
N4 C33 C32 123.89(14) . . ?
N4 C29 C30 123.73(14) . . ?
C26 C25 C24 120.01(15) . . ?
N3 C27 C28 123.61(15) . . ?
C12 C23 C22 121.56(14) . . ?
C29 C30 C31 120.13(14) . . ?
C28 C24 C25 115.67(14) . . ?
C28 C24 C18 121.36(13) . . ?
C25 C24 C18 122.97(14) . . ?
C27 C28 C24 120.65(14) . . ?
C14 C21 C22 121.40(13) . . ?
N3 C26 C25 124.09(14) . . ?
C33 C32 C31 120.02(14) . . ?
N4 Mn1 N4 180.00(5) . 5_665 ?
N4 Mn1 N3 90.52(4) . 5_665 ?
N4 Mn1 N3 89.48(4) 5_665 5_665 ?
N4 Mn1 N3 89.48(4) . . ?
N4 Mn1 N3 90.52(4) 5_665 . ?
N3 Mn1 N3 180.00(5) 5_665 . ?
N4 Mn1 Cl1 90.38(3) . 5_665 ?
N4 Mn1 Cl1 89.62(3) 5_665 5_665 ?
N3 Mn1 Cl1 90.59(3) 5_665 5_665 ?
N3 Mn1 Cl1 89.41(3) . 5_665 ?
N4 Mn1 Cl1 89.62(3) . . ?
N4 Mn1 Cl1 90.38(3) 5_665 . ?
N3 Mn1 Cl1 89.41(3) 5_665 . ?
N3 Mn1 Cl1 90.59(3) . . ?
Cl1 Mn1 Cl1 180.000(12) 5_665 . ?
C26 N3 C27 115.94(13) . . ?
C26 N3 Mn1 124.04(10) . . ?
C27 N3 Mn1 120.00(10) . . ?
C15 N1 C13 120.84(12) . . ?
C15 N1 C1 119.65(11) . . ?
C13 N1 C1 118.55(11) . . ?
C2 C3 C4 121.14(14) . . ?
C3 C4 C5 117.45(14) . . ?
C3 C4 C7 121.10(13) . . ?
C5 C4 C7 121.42(13) . . ?
C16 C15 C20 118.60(13) . . ?
C16 C15 N1 120.06(13) . . ?
C20 C15 N1 121.33(13) . . ?
C20 C19 C18 121.62(13) . . ?
C12 C13 C14 118.77(13) . . ?
C12 C13 N1 121.37(13) . . ?
C14 C13 N1 119.85(13) . . ?
C17 C16 C15 120.57(14) . . ?
C6 C5 C4 121.46(13) . . ?
C2 C1 C6 118.96(13) . . ?
C2 C1 N1 120.49(12) . . ?
C6 C1 N1 120.54(13) . . ?
C5 C6 C1 120.24(13) . . ?
C33 N4 C29 115.89(12) . . ?
C33 N4 Mn1 122.47(10) . . ?
C29 N4 Mn1 120.27(9) . . ?
C16 C17 C18 121.37(14) . . ?
C19 C18 C17 117.57(13) . . ?
C19 C18 C24 121.99(13) . . ?
C17 C18 C24 120.43(14) . . ?
C19 C20 C15 120.23(14) . . ?
C23 C12 C13 120.43(13) . . ?
C3 C2 C1 120.74(13) . . ?
C21 C14 C13 120.41(13) . . ?
C10 C11 C7 120.53(17) . . ?
C9 C8 C7 119.97(17) . . ?
C11 C7 C8 115.65(15) . . ?
C11 C7 C4 122.05(15) . . ?
C8 C7 C4 122.31(14) . . ?
C10 N2 C9 115.44(16) . . ?
N2 C10 C11 123.98(18) . . ?
N2 C9 C8 124.41(19) . . ?

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 0.500 0.000 0.373 1084 311 ' '
2 0.000 0.500 0.200 1084 311 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        76.52
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.035
_database_code_depnum_ccdc_archive 'CCDC 975492'