# Electronic Supplementary Material (ESI) for Reaction Chemistry & Engineering.
# 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_ENA_MD54_A_0m
_database_code_depnum_ccdc_archive 'CCDC 2180636'
loop_
_audit_author_name
_audit_author_address
'Maja Morawiak'
;Institute of Organic Chemistry Polish Academy of Science
Poland
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H29 N O2 Si'
_chemical_formula_sum            'C19 H29 N O2 Si'
_chemical_formula_weight         331.52

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.827(3)
_cell_length_b                   12.739(6)
_cell_length_c                   23.021(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2002.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1381
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      60.36

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    1.094
_shelx_estimated_absorpt_T_min   0.621
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 Crystal selected for X-ray experiment was small needle
 with dimensions 0.052 mm x 0.193 mm x 0.481 mm
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25336
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_av_R_equivalents  0.1514
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.840
_diffrn_reflns_theta_max         60.364
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.761
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.758
_reflns_number_total             2684
_reflns_number_gt                1381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_max     0.917
_reflns_Friedel_fraction_full    0.753

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0219P)²] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2684
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_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
Si1 Si 0.2534(3) 0.84400(13) 0.22517(7) 0.0627(5) Uani 1 1 d . . . . .
O1 O 0.2781(6) 0.7038(3) 0.07036(16) 0.0636(13) Uani 1 1 d . . . . .
O2 O 0.0788(4) 0.8394(3) 0.17646(15) 0.0590(11) Uani 1 1 d . . . . .
N1 N -0.3168(7) 0.6906(5) 0.0695(2) 0.0666(18) Uani 1 1 d . . . . .
H2 H -0.4407 0.6932 0.0628 0.080 Uiso 1 1 calc R U . . .
C1 C -0.2098(11) 0.6131(5) 0.0479(2) 0.0582(19) Uani 1 1 d . . . . .
H1 H -0.2765 0.5576 0.0307 0.070 Uiso 1 1 calc R U . . .
C2 C -0.0076(10) 0.6076(6) 0.0488(2) 0.0471(19) Uani 1 1 d . . . . .
C3 C 0.0995(10) 0.6982(6) 0.0679(2) 0.0483(18) Uani 1 1 d . . . . .
C4 C -0.0234(8) 0.7960(5) 0.0796(2) 0.0478(18) Uani 1 1 d . . . . .
H4 H -0.0452 0.8298 0.0419 0.057 Uiso 1 1 calc R U . . .
C5 C -0.2248(9) 0.7703(5) 0.1042(2) 0.0673(19) Uani 1 1 d . . . . .
H5A H -0.2119 0.7459 0.1439 0.081 Uiso 1 1 calc R U . . .
H5B H -0.3053 0.8331 0.1044 0.081 Uiso 1 1 calc R U . . .
C6 C 0.0902(10) 0.5145(5) 0.0257(3) 0.0484(17) Uani 1 1 d . . . . .
C7 C 0.2555(10) 0.4724(6) 0.0519(2) 0.0621(18) Uani 1 1 d . . . . .
H7 H 0.3088 0.5059 0.0842 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3424(9) 0.3823(6) 0.0313(3) 0.076(2) Uani 1 1 d . . . . .
H8 H 0.4527 0.3553 0.0497 0.091 Uiso 1 1 calc R U . . .
C9 C 0.2662(13) 0.3323(5) -0.0165(4) 0.078(2) Uani 1 1 d . . . . .
H9 H 0.3242 0.2712 -0.0304 0.094 Uiso 1 1 calc R U . . .
C10 C 0.1042(12) 0.3729(6) -0.0437(3) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.0524 0.3392 -0.0761 0.092 Uiso 1 1 calc R U . . .
C11 C 0.0177(9) 0.4636(6) -0.0231(3) 0.063(2) Uani 1 1 d . . . . .
H11 H -0.0908 0.4910 -0.0423 0.076 Uiso 1 1 calc R U . . .
C12 C 0.0822(8) 0.8759(5) 0.1175(2) 0.0539(18) Uani 1 1 d . . . . .
H12 H 0.2191 0.8792 0.1048 0.065 Uiso 1 1 calc R U . . .
C13 C -0.0021(10) 0.9860(5) 0.1147(2) 0.088(2) Uani 1 1 d . . . . .
H13A H -0.1339 0.9854 0.1292 0.132 Uiso 1 1 calc R U . . .
H13B H -0.0019 1.0100 0.0752 0.132 Uiso 1 1 calc R U . . .
H13C H 0.0764 1.0323 0.1380 0.132 Uiso 1 1 calc R U . . .
C14 C 0.4365(7) 0.9479(4) 0.2075(3) 0.086(2) Uani 1 1 d . . . . .
H14A H 0.5011 0.9308 0.1717 0.130 Uiso 1 1 calc R U . . .
H14B H 0.5315 0.9523 0.2381 0.130 Uiso 1 1 calc R U . . .
H14C H 0.3710 1.0143 0.2036 0.130 Uiso 1 1 calc R U . . .
C15 C 0.3797(7) 0.7158(4) 0.2275(3) 0.094(2) Uani 1 1 d . . . . .
H15A H 0.2891 0.6625 0.2396 0.141 Uiso 1 1 calc R U . . .
H15B H 0.4866 0.7192 0.2545 0.141 Uiso 1 1 calc R U . . .
H15C H 0.4289 0.6991 0.1895 0.141 Uiso 1 1 calc R U . . .
C16 C 0.1271(10) 0.8730(6) 0.2949(3) 0.080(2) Uani 1 1 d . . . . .
C17 C 0.2754(12) 0.8763(6) 0.3447(3) 0.136(3) Uani 1 1 d . . . . .
H17A H 0.3652 0.9332 0.3386 0.204 Uiso 1 1 calc R U . . .
H17B H 0.3465 0.8113 0.3459 0.204 Uiso 1 1 calc R U . . .
H17C H 0.2077 0.8863 0.3808 0.204 Uiso 1 1 calc R U . . .
C18 C 0.0241(11) 0.9805(6) 0.2911(3) 0.122(3) Uani 1 1 d . . . . .
H18A H -0.0668 0.9801 0.2592 0.183 Uiso 1 1 calc R U . . .
H18B H 0.1200 1.0345 0.2850 0.183 Uiso 1 1 calc R U . . .
H18C H -0.0452 0.9939 0.3266 0.183 Uiso 1 1 calc R U . . .
C19 C -0.0245(11) 0.7876(6) 0.3077(3) 0.138(3) Uani 1 1 d . . . . .
H19A H -0.0872 0.8020 0.3442 0.207 Uiso 1 1 calc R U . . .
H19B H 0.0396 0.7206 0.3096 0.207 Uiso 1 1 calc R U . . .
H19C H -0.1209 0.7865 0.2773 0.207 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
Si1 O2 1.637(4) . ?
Si1 C15 1.848(5) . ?
Si1 C16 1.859(6) . ?
Si1 C14 1.866(5) . ?
O1 C3 1.222(6) . ?
O2 C12 1.436(5) . ?
N1 C1 1.326(6) . ?
N1 C5 1.436(6) . ?
N1 H2 0.8600 . ?
C1 C2 1.382(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.436(8) . ?
C2 C6 1.461(7) . ?
C3 C4 1.526(7) . ?
C4 C12 1.521(7) . ?
C4 C5 1.522(6) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.388(7) . ?
C6 C11 1.389(7) . ?
C7 C8 1.377(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.517(7) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
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 C17 1.529(8) . ?
C16 C19 1.531(7) . ?
C16 C18 1.542(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
O2 Si1 C15 109.1(2) . . ?
O2 Si1 C16 105.1(3) . . ?
C15 Si1 C16 111.6(3) . . ?
O2 Si1 C14 111.3(2) . . ?
C15 Si1 C14 108.7(3) . . ?
C16 Si1 C14 111.0(3) . . ?
C12 O2 Si1 128.7(3) . . ?
C1 N1 C5 119.6(5) . . ?
C1 N1 H2 120.2 . . ?
C5 N1 H2 120.2 . . ?
N1 C1 C2 125.6(6) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C1 C2 C3 118.2(7) . . ?
C1 C2 C6 119.5(7) . . ?
C3 C2 C6 122.1(6) . . ?
O1 C3 C2 124.6(6) . . ?
O1 C3 C4 119.5(7) . . ?
C2 C3 C4 115.5(6) . . ?
C12 C4 C5 111.0(5) . . ?
C12 C4 C3 112.8(5) . . ?
C5 C4 C3 112.8(5) . . ?
C12 C4 H4 106.6 . . ?
C5 C4 H4 106.6 . . ?
C3 C4 H4 106.6 . . ?
N1 C5 C4 109.9(5) . . ?
N1 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 C11 117.5(6) . . ?
C7 C6 C2 121.7(7) . . ?
C11 C6 C2 120.8(7) . . ?
C8 C7 C6 121.5(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 120.0(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 121.1(7) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
O2 C12 C13 109.4(5) . . ?
O2 C12 C4 108.5(5) . . ?
C13 C12 C4 114.5(5) . . ?
O2 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C4 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 108.8(6) . . ?
C17 C16 C18 108.7(6) . . ?
C19 C16 C18 109.5(6) . . ?
C17 C16 Si1 110.2(5) . . ?
C19 C16 Si1 109.8(5) . . ?
C18 C16 Si1 109.8(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
C15 Si1 O2 C12 -97.9(5) . . . . ?
C16 Si1 O2 C12 142.4(5) . . . . ?
C14 Si1 O2 C12 22.1(5) . . . . ?
C5 N1 C1 C2 -9.3(9) . . . . ?
N1 C1 C2 C3 -8.4(9) . . . . ?
N1 C1 C2 C6 177.1(5) . . . . ?
C1 C2 C3 O1 -179.5(5) . . . . ?
C6 C2 C3 O1 -5.1(9) . . . . ?
C1 C2 C3 C4 -5.8(7) . . . . ?
C6 C2 C3 C4 168.5(5) . . . . ?
O1 C3 C4 C12 -24.7(7) . . . . ?
C2 C3 C4 C12 161.3(5) . . . . ?
O1 C3 C4 C5 -151.5(5) . . . . ?
C2 C3 C4 C5 34.4(6) . . . . ?
C1 N1 C5 C4 37.8(7) . . . . ?
C12 C4 C5 N1 -176.9(5) . . . . ?
C3 C4 C5 N1 -49.1(6) . . . . ?
C1 C2 C6 C7 -141.5(6) . . . . ?
C3 C2 C6 C7 44.2(8) . . . . ?
C1 C2 C6 C11 37.2(8) . . . . ?
C3 C2 C6 C11 -137.1(6) . . . . ?
C11 C6 C7 C8 -1.4(9) . . . . ?
C2 C6 C7 C8 177.4(6) . . . . ?
C6 C7 C8 C9 0.3(10) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
C8 C9 C10 C11 0.0(10) . . . . ?
C9 C10 C11 C6 -1.1(10) . . . . ?
C7 C6 C11 C10 1.7(9) . . . . ?
C2 C6 C11 C10 -177.0(6) . . . . ?
Si1 O2 C12 C13 -95.0(6) . . . . ?
Si1 O2 C12 C4 139.4(4) . . . . ?
C5 C4 C12 O2 51.7(6) . . . . ?
C3 C4 C12 O2 -76.1(6) . . . . ?
C5 C4 C12 C13 -70.9(6) . . . . ?
C3 C4 C12 C13 161.4(5) . . . . ?
O2 Si1 C16 C17 178.4(5) . . . . ?
C15 Si1 C16 C17 60.2(6) . . . . ?
C14 Si1 C16 C17 -61.2(6) . . . . ?
O2 Si1 C16 C19 58.6(5) . . . . ?
C15 Si1 C16 C19 -59.6(5) . . . . ?
C14 Si1 C16 C19 179.0(4) . . . . ?
O2 Si1 C16 C18 -61.9(6) . . . . ?
C15 Si1 C16 C18 180.0(5) . . . . ?
C14 Si1 C16 C18 58.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H2 O1 0.86 1.93 2.771(6) 164.4 1_455
N1 H2 O1 0.86 1.93 2.771(6) 164.4 1_455

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.053

_shelxl_version_number           2014-3

