# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Zn-NN
_database_code_depnum_ccdc_archive 'CCDC 1845661'
#Added by publCIF



_audit_update_record             
;
2018-05-27 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Chloro-tri(2-pyridylmethyl)aminezinc(II) hexafluorophosphate'
_chemical_name_common            '[Zn(NNN)Cl](PF6)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cl N4 Zn, F6 P'
_chemical_formula_sum            'C18 H18 Cl F6 N4 P Zn'
_chemical_formula_weight         536.17

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'

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

_cell_length_a                   16.794(3)
_cell_length_b                   17.209(3)
_cell_length_c                   14.623(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4226.1(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    78
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      20.64

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    1.430
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            20046
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4650
_reflns_number_gt                3727
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

_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       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0038P)²+4.4949P] 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 1514 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4650
_refine_ls_number_parameters     301
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.025
_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
Zn1 Zn 0.75754(3) 0.25456(3) 0.52341(6) 0.01938(13) Uani 1 1 d . . . . .
Cl1 Cl 0.62259(5) 0.24948(7) 0.52055(16) 0.0314(3) Uani 1 1 d . . . . .
P1 P 1.0000 0.5000 0.30390(18) 0.0384(6) Uani 1 2 d S T P . .
P2 P 0.5000 0.5000 0.42822(15) 0.0214(4) Uani 1 2 d S T P . .
F1A F 0.9148(18) 0.513(4) 0.323(4) 0.092(11) Uani 0.35(8) 1 d . U P A 1
F2A F 1.002(3) 0.438(2) 0.390(3) 0.072(9) Uani 0.35(8) 1 d . U P A 1
F1B F 0.9102(11) 0.5358(14) 0.291(2) 0.080(5) Uani 0.65(8) 1 d . U P A 2
F2B F 0.972(3) 0.4393(13) 0.3745(17) 0.079(7) Uani 0.65(8) 1 d . U P A 2
F3 F 0.9797(3) 0.4393(3) 0.2251(4) 0.0858(15) Uani 1 1 d . . . . .
F4 F 0.5000 0.5000 0.5376(4) 0.0447(12) Uani 1 2 d S T P . .
F5 F 0.58948(16) 0.53220(16) 0.4283(3) 0.0340(7) Uani 1 1 d . . . . .
F6 F 0.5000 0.5000 0.3190(3) 0.0321(11) Uani 1 2 d S T P . .
F7 F 0.46677(16) 0.58699(15) 0.4277(3) 0.0310(7) Uani 1 1 d . . . . .
N1 N 0.7827(2) 0.37186(19) 0.5334(3) 0.0177(9) Uani 1 1 d . . . . .
N2 N 0.8919(2) 0.25565(19) 0.5286(4) 0.0191(8) Uani 1 1 d . . . . .
N3 N 0.7886(3) 0.2031(2) 0.3999(3) 0.0221(10) Uani 1 1 d . . . . .
N4 N 0.7804(3) 0.1851(2) 0.6364(3) 0.0214(10) Uani 1 1 d . . . . .
C1 C 0.7301(3) 0.4286(2) 0.5154(4) 0.0209(10) Uani 1 1 d . . . . .
H1 H 0.6766 0.4150 0.5016 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7513(3) 0.5058(2) 0.5164(6) 0.0273(11) Uani 1 1 d . . . . .
H2 H 0.7130 0.5449 0.5030 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8289(3) 0.5260(3) 0.5371(4) 0.0267(12) Uani 1 1 d . . . . .
H3 H 0.8452 0.5789 0.5368 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8824(3) 0.4676(3) 0.5581(4) 0.0256(12) Uani 1 1 d . . . . .
H4 H 0.9358 0.4800 0.5741 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8579(3) 0.3914(2) 0.5558(3) 0.0175(10) Uani 1 1 d . . . . .
C6 C 0.9137(3) 0.3253(3) 0.5801(4) 0.0232(12) Uani 1 1 d . . . . .
H6A H 0.9692 0.3402 0.5655 0.028 Uiso 1 1 calc R U . . .
H6B H 0.9105 0.3144 0.6465 0.028 Uiso 1 1 calc R U . . .
C7 C 0.9187(3) 0.2580(3) 0.4338(4) 0.0260(11) Uani 1 1 d . . . . .
H7A H 0.9738 0.2377 0.4299 0.031 Uiso 1 1 calc R U . . .
H7B H 0.9191 0.3125 0.4120 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8649(3) 0.2101(3) 0.3734(4) 0.0233(11) Uani 1 1 d . . . . .
C9 C 0.8916(4) 0.1765(3) 0.2928(4) 0.0332(13) Uani 1 1 d . . . . .
H9 H 0.9454 0.1832 0.2741 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8400(4) 0.1333(3) 0.2399(5) 0.0386(14) Uani 1 1 d . . . . .
H10 H 0.8577 0.1093 0.1850 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7623(4) 0.1258(3) 0.2684(5) 0.0365(16) Uani 1 1 d . . . . .
H11 H 0.7256 0.0959 0.2336 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7381(4) 0.1615(3) 0.3473(5) 0.0313(15) Uani 1 1 d . . . . .
H12 H 0.6840 0.1569 0.3657 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9160(3) 0.1833(3) 0.5749(4) 0.0234(12) Uani 1 1 d . . . . .
H13A H 0.9686 0.1909 0.6041 0.028 Uiso 1 1 calc R U . . .
H13B H 0.9214 0.1413 0.5291 0.028 Uiso 1 1 calc R U . . .
C14 C 0.8560(3) 0.1594(3) 0.6466(4) 0.0215(11) Uani 1 1 d . . . . .
C15 C 0.8758(3) 0.1087(3) 0.7158(4) 0.0302(13) Uani 1 1 d . . . . .
H15 H 0.9291 0.0910 0.7223 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8176(4) 0.0840(3) 0.7756(4) 0.0361(14) Uani 1 1 d . . . . .
H16 H 0.8308 0.0491 0.8235 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7397(4) 0.1099(3) 0.7660(5) 0.0323(15) Uani 1 1 d . . . . .
H17 H 0.6988 0.0931 0.8063 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7241(4) 0.1610(3) 0.6958(4) 0.0261(13) Uani 1 1 d . . . . .
H18 H 0.6714 0.1800 0.6888 0.031 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
Zn1 N1 2.068(3) . ?
Zn1 N4 2.075(5) . ?
Zn1 N3 2.077(5) . ?
Zn1 N2 2.257(3) . ?
Zn1 Cl1 2.2684(11) . ?
P1 F1A 1.48(3) . ?
P1 F1A 1.48(3) 2_765 ?
P1 F2B 1.543(18) . ?
P1 F2B 1.543(18) 2_765 ?
P1 F3 1.593(5) . ?
P1 F3 1.593(5) 2_765 ?
P1 F1B 1.64(2) . ?
P1 F1B 1.64(2) 2_765 ?
P1 F2A 1.64(4) 2_765 ?
P1 F2A 1.64(4) . ?
P2 F6 1.597(5) . ?
P2 F7 1.598(3) 2_665 ?
P2 F7 1.598(3) . ?
P2 F4 1.600(5) . ?
P2 F5 1.602(3) 2_665 ?
P2 F5 1.602(3) . ?
N1 C1 1.343(5) . ?
N1 C5 1.346(6) . ?
N2 C7 1.459(8) . ?
N2 C6 1.462(6) . ?
N2 C13 1.474(6) . ?
N3 C8 1.344(7) . ?
N3 C12 1.350(7) . ?
N4 C18 1.349(7) . ?
N4 C14 1.352(6) . ?
C1 C2 1.376(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.517(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.388(8) . ?
C9 C10 1.379(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.512(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.378(7) . ?
C15 C16 1.379(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

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 Zn1 N4 117.90(18) . . ?
N1 Zn1 N3 115.23(18) . . ?
N4 Zn1 N3 113.60(16) . . ?
N1 Zn1 N2 77.58(13) . . ?
N4 Zn1 N2 78.08(19) . . ?
N3 Zn1 N2 77.40(19) . . ?
N1 Zn1 Cl1 104.09(10) . . ?
N4 Zn1 Cl1 100.21(14) . . ?
N3 Zn1 Cl1 102.61(13) . . ?
N2 Zn1 Cl1 178.07(12) . . ?
F1A P1 F1A 158(5) . 2_765 ?
F2B P1 F2B 96(2) . 2_765 ?
F1A P1 F3 91.6(14) . . ?
F1A P1 F3 104(3) 2_765 . ?
F2B P1 F3 88.5(10) . . ?
F2B P1 F3 173.7(18) 2_765 . ?
F1A P1 F3 104(3) . 2_765 ?
F1A P1 F3 91.6(14) 2_765 2_765 ?
F2B P1 F3 173.7(18) . 2_765 ?
F2B P1 F3 88.5(10) 2_765 2_765 ?
F3 P1 F3 87.3(4) . 2_765 ?
F2B P1 F1B 92.8(11) . . ?
F2B P1 F1B 96(2) 2_765 . ?
F3 P1 F1B 88.2(7) . . ?
F3 P1 F1B 82.4(12) 2_765 . ?
F2B P1 F1B 96(2) . 2_765 ?
F2B P1 F1B 92.8(11) 2_765 2_765 ?
F3 P1 F1B 82.4(12) . 2_765 ?
F3 P1 F1B 88.2(7) 2_765 2_765 ?
F1B P1 F1B 167(2) . 2_765 ?
F1A P1 F2A 75(2) . 2_765 ?
F1A P1 F2A 89(2) 2_765 2_765 ?
F3 P1 F2A 166.2(18) . 2_765 ?
F3 P1 F2A 97.7(17) 2_765 2_765 ?
F1A P1 F2A 89(2) . . ?
F1A P1 F2A 75(2) 2_765 . ?
F3 P1 F2A 97.7(17) . . ?
F3 P1 F2A 166.2(18) 2_765 . ?
F2A P1 F2A 81(3) 2_765 . ?
F6 P2 F7 89.74(15) . 2_665 ?
F6 P2 F7 89.74(15) . . ?
F7 P2 F7 179.5(3) 2_665 . ?
F6 P2 F4 180.0 . . ?
F7 P2 F4 90.26(15) 2_665 . ?
F7 P2 F4 90.26(15) . . ?
F6 P2 F5 90.06(16) . 2_665 ?
F7 P2 F5 90.21(13) 2_665 2_665 ?
F7 P2 F5 89.79(13) . 2_665 ?
F4 P2 F5 89.94(16) . 2_665 ?
F6 P2 F5 90.06(16) . . ?
F7 P2 F5 89.79(13) 2_665 . ?
F7 P2 F5 90.21(13) . . ?
F4 P2 F5 89.94(16) . . ?
F5 P2 F5 179.9(3) 2_665 . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Zn1 124.1(3) . . ?
C5 N1 Zn1 116.9(3) . . ?
C7 N2 C6 112.9(4) . . ?
C7 N2 C13 112.0(4) . . ?
C6 N2 C13 112.7(5) . . ?
C7 N2 Zn1 106.1(3) . . ?
C6 N2 Zn1 106.0(3) . . ?
C13 N2 Zn1 106.5(3) . . ?
C8 N3 C12 118.8(5) . . ?
C8 N3 Zn1 116.9(3) . . ?
C12 N3 Zn1 124.3(4) . . ?
C18 N4 C14 119.1(5) . . ?
C18 N4 Zn1 124.1(4) . . ?
C14 N4 Zn1 116.7(4) . . ?
N1 C1 C2 122.0(4) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 C6 116.7(4) . . ?
C4 C5 C6 121.6(4) . . ?
N2 C6 C5 109.8(4) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C8 110.8(4) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 C9 121.1(5) . . ?
N3 C8 C7 116.8(5) . . ?
C9 C8 C7 122.0(5) . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 118.4(6) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N3 C12 C11 122.1(6) . . ?
N3 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N2 C13 C14 111.4(4) . . ?
N2 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N2 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 C15 121.0(5) . . ?
N4 C14 C13 117.5(4) . . ?
C15 C14 C13 121.3(4) . . ?
C14 C15 C16 119.3(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 117.3(6) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
N4 C18 C17 122.9(6) . . ?
N4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.064


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
