# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_e1470a_a
_database_code_depnum_ccdc_archive 'CCDC 2157991'
loop_
_audit_author_name
_audit_author_address
'Andrzej Wojtczak'
;Nicolaus Copernicus University
Poland
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2023-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 N4 O2 Pd'
_chemical_formula_sum            'C42 H48 N4 O2 Pd'
_chemical_formula_weight         747.24

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   16.674(2)
_cell_length_b                   8.0975(7)
_cell_length_c                   16.837(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.020(16)
_cell_angle_gamma                90
_cell_volume                     1987.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3060
_cell_measurement_theta_min      2.4810
_cell_measurement_theta_max      27.1270

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.605
_exptl_crystal_size_mid          0.456
_exptl_crystal_size_min          0.177
_exptl_absorpt_coefficient_mu    0.505
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_detector_area_resol_mean 8.2564
_diffrn_reflns_number            8982
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         28.541
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measured_fraction_theta_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             4146
_reflns_number_gt                2672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB-2017 (Sheldrick, 2017)'
_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)+(0.1053P)²+4.2422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4146
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.2611
_refine_ls_wR_factor_gt          0.2230
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_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
Pd1 Pd 0.500000 0.500000 0.500000 0.0418(3) Uani 1 2 d S . P . .
O1 O 0.3764(4) 0.4033(7) 0.4406(3) 0.0496(13) Uani 1 1 d . . . . .
C1 C 0.3186(5) 0.4794(9) 0.4597(5) 0.0451(17) Uani 1 1 d . . . . .
C2 C 0.2265(5) 0.4246(10) 0.4259(5) 0.0477(17) Uani 1 1 d . . . . .
C3 C 0.1741(6) 0.5124(9) 0.4535(5) 0.0524(19) Uani 1 1 d . . . . .
H3A H 0.113866 0.478183 0.432143 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2050(5) 0.6527(10) 0.5129(5) 0.0511(19) Uani 1 1 d . . . . .
C5 C 0.2941(5) 0.7019(10) 0.5458(5) 0.0507(19) Uani 1 1 d . . . . .
H5A H 0.316415 0.792520 0.584440 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3519(5) 0.6150(9) 0.5211(5) 0.0458(17) Uani 1 1 d . . . . .
N1 N 0.4426(4) 0.6470(8) 0.5507(4) 0.0450(14) Uani 1 1 d . . . . .
C7 C 0.4865(5) 0.7819(9) 0.6068(5) 0.0435(17) Uani 1 1 d . . . . .
C8 C 0.4645(7) 0.9433(11) 0.5773(6) 0.060(2) Uani 1 1 d . . . . .
H8A H 0.415261 0.964901 0.520147 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5155(7) 1.0738(11) 0.6327(7) 0.065(2) Uani 1 1 d . . . . .
H9A H 0.500814 1.181866 0.611958 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5864(8) 1.0435(12) 0.7165(7) 0.070(3) Uani 1 1 d . . . . .
H10A H 0.619642 1.131817 0.752977 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6102(6) 0.8868(11) 0.7488(6) 0.060(2) Uani 1 1 d . . . . .
H11A H 0.658998 0.868170 0.806647 0.072 Uiso 1 1 calc R U . . .
C12 C 0.5604(5) 0.7545(9) 0.6938(5) 0.0471(18) Uani 1 1 d . . . . .
C13 C 0.1858(6) 0.2834(10) 0.3572(6) 0.055(2) Uani 1 1 d . . . . .
C14 C 0.1853(7) 0.3332(15) 0.2700(6) 0.078(3) Uani 1 1 d . . . . .
H14A H 0.159858 0.245242 0.226506 0.094 Uiso 1 1 calc R U . . .
H14B H 0.148875 0.430918 0.245819 0.094 Uiso 1 1 calc R U . . .
H14C H 0.246992 0.354776 0.282526 0.094 Uiso 1 1 calc R U . . .
C15 C 0.0876(6) 0.2418(13) 0.3353(8) 0.078(3) Uani 1 1 d . . . . .
H15A H 0.087093 0.210145 0.390040 0.094 Uiso 1 1 calc R U . . .
H15B H 0.049154 0.336827 0.309539 0.094 Uiso 1 1 calc R U . . .
H15C H 0.064919 0.152201 0.292644 0.094 Uiso 1 1 calc R U . . .
C16 C 0.2451(7) 0.1272(12) 0.3956(8) 0.079(3) Uani 1 1 d . . . . .
H16A H 0.304575 0.146049 0.401532 0.095 Uiso 1 1 calc R U . . .
H16B H 0.216176 0.036147 0.355159 0.095 Uiso 1 1 calc R U . . .
H16C H 0.251452 0.102072 0.454150 0.095 Uiso 1 1 calc R U . . .
C17 C 0.1395(6) 0.7378(13) 0.5386(7) 0.068(2) Uani 1 1 d . . . . .
C18 C 0.1744(8) 0.9000(17) 0.5859(10) 0.111(5) Uani 1 1 d . . . . .
H18A H 0.221964 0.880785 0.647072 0.133 Uiso 1 1 calc R U . . .
H18B H 0.125045 0.959553 0.586729 0.133 Uiso 1 1 calc R U . . .
H18C H 0.198556 0.963520 0.554124 0.133 Uiso 1 1 calc R U . . .
C19 C 0.0484(7) 0.7770(16) 0.4517(8) 0.102(4) Uani 1 1 d . . . . .
H19A H 0.009712 0.841252 0.467404 0.122 Uiso 1 1 calc R U . . .
H19B H 0.017893 0.675690 0.423594 0.122 Uiso 1 1 calc R U . . .
H19C H 0.060957 0.838296 0.410181 0.122 Uiso 1 1 calc R U . . .
C20 C 0.1228(10) 0.6204(19) 0.5994(10) 0.118(5) Uani 1 1 d . . . . .
H20A H 0.100496 0.516876 0.568637 0.142 Uiso 1 1 calc R U . . .
H20B H 0.179165 0.602643 0.654668 0.142 Uiso 1 1 calc R U . . .
H20C H 0.078151 0.667292 0.613236 0.142 Uiso 1 1 calc R U . . .
C21 C 0.5854(6) 0.5878(11) 0.7259(5) 0.055(2) Uani 1 1 d . . . . .
N2 N 0.6046(6) 0.4563(10) 0.7523(6) 0.075(2) Uani 1 1 d . . . . .


_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
Pd1 N1 1.963(6) . ?
Pd1 N1 1.963(6) 3_666 ?
Pd1 O1 1.965(5) 3_666 ?
Pd1 O1 1.965(5) . ?
O1 C1 1.309(9) . ?
C1 C6 1.424(10) . ?
C1 C2 1.425(10) . ?
C2 C3 1.371(11) . ?
C2 C13 1.530(11) . ?
C3 C4 1.434(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(11) . ?
C4 C17 1.521(12) . ?
C5 C6 1.409(11) . ?
C5 H5A 0.9300 . ?
C6 N1 1.369(10) . ?
N1 C7 1.396(9) . ?
C7 C8 1.383(11) . ?
C7 C12 1.402(10) . ?
C8 C9 1.392(13) . ?
C8 H8A 0.9300 . ?
C9 C10 1.354(14) . ?
C9 H9A 0.9300 . ?
C10 C11 1.361(14) . ?
C10 H10A 0.9300 . ?
C11 C12 1.395(11) . ?
C11 H11A 0.9300 . ?
C12 C21 1.438(12) . ?
C13 C14 1.520(13) . ?
C13 C15 1.531(12) . ?
C13 C16 1.542(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.499(14) . ?
C17 C20 1.518(16) . ?
C17 C19 1.548(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.139(11) . ?

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 Pd1 N1 180.0 . 3_666 ?
N1 Pd1 O1 98.6(2) . 3_666 ?
N1 Pd1 O1 81.4(2) 3_666 3_666 ?
N1 Pd1 O1 81.4(2) . . ?
N1 Pd1 O1 98.6(2) 3_666 . ?
O1 Pd1 O1 180.0 3_666 . ?
C1 O1 Pd1 113.7(4) . . ?
O1 C1 C6 117.9(7) . . ?
O1 C1 C2 122.3(7) . . ?
C6 C1 C2 119.7(7) . . ?
C3 C2 C1 116.3(7) . . ?
C3 C2 C13 121.4(7) . . ?
C1 C2 C13 122.2(7) . . ?
C2 C3 C4 125.1(7) . . ?
C2 C3 H3A 117.4 . . ?
C4 C3 H3A 117.4 . . ?
C5 C4 C3 117.7(7) . . ?
C5 C4 C17 122.7(7) . . ?
C3 C4 C17 119.5(7) . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
N1 C6 C5 126.3(7) . . ?
N1 C6 C1 112.5(7) . . ?
C5 C6 C1 121.2(7) . . ?
C6 N1 C7 121.2(6) . . ?
C6 N1 Pd1 114.4(5) . . ?
C7 N1 Pd1 124.2(5) . . ?
C8 C7 N1 122.4(7) . . ?
C8 C7 C12 118.0(7) . . ?
N1 C7 C12 119.3(6) . . ?
C7 C8 C9 120.5(8) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 121.5(9) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C10 C11 C12 119.1(8) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C11 C12 C7 120.7(7) . . ?
C11 C12 C21 120.1(7) . . ?
C7 C12 C21 119.2(7) . . ?
C14 C13 C2 108.9(7) . . ?
C14 C13 C15 108.8(8) . . ?
C2 C13 C15 112.2(7) . . ?
C14 C13 C16 108.9(9) . . ?
C2 C13 C16 109.7(7) . . ?
C15 C13 C16 108.3(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 110.0(10) . . ?
C18 C17 C4 113.6(8) . . ?
C20 C17 C4 107.5(9) . . ?
C18 C17 C19 105.8(9) . . ?
C20 C17 C19 110.4(10) . . ?
C4 C17 C19 109.6(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C12 178.7(10) . . ?

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
Pd1 O1 C1 C6 -1.8(8) . . . . ?
Pd1 O1 C1 C2 -177.7(6) . . . . ?
O1 C1 C2 C3 177.9(7) . . . . ?
C6 C1 C2 C3 2.0(11) . . . . ?
O1 C1 C2 C13 -6.3(12) . . . . ?
C6 C1 C2 C13 177.9(7) . . . . ?
C1 C2 C3 C4 0.1(12) . . . . ?
C13 C2 C3 C4 -175.8(7) . . . . ?
C2 C3 C4 C5 -1.1(12) . . . . ?
C2 C3 C4 C17 -179.6(8) . . . . ?
C3 C4 C5 C6 -0.1(12) . . . . ?
C17 C4 C5 C6 178.3(8) . . . . ?
C4 C5 C6 N1 -178.0(7) . . . . ?
C4 C5 C6 C1 2.2(12) . . . . ?
O1 C1 C6 N1 0.9(10) . . . . ?
C2 C1 C6 N1 176.9(7) . . . . ?
O1 C1 C6 C5 -179.2(7) . . . . ?
C2 C1 C6 C5 -3.2(11) . . . . ?
C5 C6 N1 C7 -4.0(12) . . . . ?
C1 C6 N1 C7 175.8(6) . . . . ?
C5 C6 N1 Pd1 -179.4(6) . . . . ?
C1 C6 N1 Pd1 0.4(8) . . . . ?
C6 N1 C7 C8 -66.8(10) . . . . ?
Pd1 N1 C7 C8 108.1(8) . . . . ?
C6 N1 C7 C12 118.2(8) . . . . ?
Pd1 N1 C7 C12 -66.9(8) . . . . ?
N1 C7 C8 C9 -174.2(8) . . . . ?
C12 C7 C8 C9 0.9(12) . . . . ?
C7 C8 C9 C10 -1.0(14) . . . . ?
C8 C9 C10 C11 0.5(15) . . . . ?
C9 C10 C11 C12 0.2(14) . . . . ?
C10 C11 C12 C7 -0.3(13) . . . . ?
C10 C11 C12 C21 178.9(9) . . . . ?
C8 C7 C12 C11 -0.2(12) . . . . ?
N1 C7 C12 C11 175.0(7) . . . . ?
C8 C7 C12 C21 -179.4(8) . . . . ?
N1 C7 C12 C21 -4.2(11) . . . . ?
C3 C2 C13 C14 113.1(9) . . . . ?
C1 C2 C13 C14 -62.5(10) . . . . ?
C3 C2 C13 C15 -7.4(11) . . . . ?
C1 C2 C13 C15 177.0(8) . . . . ?
C3 C2 C13 C16 -127.8(9) . . . . ?
C1 C2 C13 C16 56.6(11) . . . . ?
C5 C4 C17 C18 12.6(14) . . . . ?
C3 C4 C17 C18 -169.0(9) . . . . ?
C5 C4 C17 C20 -109.3(11) . . . . ?
C3 C4 C17 C20 69.1(11) . . . . ?
C5 C4 C17 C19 130.8(10) . . . . ?
C3 C4 C17 C19 -50.8(12) . . . . ?

_refine_diff_density_max         0.917
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.137


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
