# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2076131'
loop_
_audit_author_name
_audit_author_address
'Bo Qian'
;Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 O S'
_chemical_formula_weight         384.51

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   7.6661(19)
_cell_length_b                   13.863(3)
_cell_length_c                   19.578(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2080.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3857
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      21.85

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   0.5886
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            17187
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.800
_diffrn_reflns_theta_max         28.965
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5153
_reflns_number_gt                3398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_max     0.902
_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       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0500P)²+0.1776P] 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 
;
 Flack x determined using 1143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5153
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
C1 C 0.3513(4) 0.65230(19) 0.54599(14) 0.0515(7) Uani 1 1 d . . . . .
H1 H 0.3550 0.6575 0.5933 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4118(4) 0.7279(2) 0.50649(17) 0.0646(8) Uani 1 1 d . . . . .
H2 H 0.4570 0.7828 0.5272 0.078 Uiso 1 1 calc R U . . .
C3 C 0.4048(5) 0.7218(2) 0.43641(17) 0.0664(9) Uani 1 1 d . . . . .
H3 H 0.4458 0.7723 0.4097 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3375(5) 0.6412(2) 0.40623(15) 0.0665(9) Uani 1 1 d . . . . .
H4 H 0.3313 0.6375 0.3589 0.080 Uiso 1 1 calc R U . . .
C5 C 0.2782(4) 0.5649(2) 0.44572(13) 0.0556(8) Uani 1 1 d . . . . .
H5 H 0.2330 0.5103 0.4245 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2857(4) 0.56912(17) 0.51675(12) 0.0436(6) Uani 1 1 d . . . . .
C7 C 0.2289(4) 0.48602(17) 0.56275(11) 0.0429(6) Uani 1 1 d . . . . .
H7 H 0.3171 0.4821 0.5989 0.051 Uiso 1 1 calc R U . . .
C8 C 0.0580(4) 0.50915(17) 0.59881(12) 0.0428(6) Uani 1 1 d . . . . .
C9 C 0.0535(4) 0.53224(17) 0.66993(13) 0.0465(7) Uani 1 1 d . . . . .
C10 C 0.2021(5) 0.53298(19) 0.71261(13) 0.0543(7) Uani 1 1 d . . . . .
H10 H 0.3094 0.5156 0.6942 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1934(6) 0.5584(2) 0.77999(14) 0.0684(9) Uani 1 1 d . . . . .
H11 H 0.2946 0.5591 0.8062 0.082 Uiso 1 1 calc R U . . .
C12 C 0.0356(7) 0.5831(2) 0.80964(17) 0.0825(13) Uani 1 1 d . . . . .
H12 H 0.0307 0.5997 0.8556 0.099 Uiso 1 1 calc R U . . .
C13 C -0.1106(6) 0.5828(2) 0.77164(19) 0.0777(12) Uani 1 1 d . . . . .
H13 H -0.2162 0.5992 0.7919 0.093 Uiso 1 1 calc R U . . .
C14 C -0.1075(5) 0.55824(19) 0.70161(16) 0.0587(8) Uani 1 1 d . . . . .
C15 C -0.2572(5) 0.5604(2) 0.6617(2) 0.0737(10) Uani 1 1 d . . . . .
H15 H -0.3626 0.5776 0.6819 0.088 Uiso 1 1 calc R U . . .
C16 C -0.2543(4) 0.5379(2) 0.5936(2) 0.0713(9) Uani 1 1 d . . . . .
H16 H -0.3568 0.5388 0.5682 0.086 Uiso 1 1 calc R U . . .
C17 C -0.0960(4) 0.5138(2) 0.56277(15) 0.0553(7) Uani 1 1 d . . . . .
C18 C -0.2344(6) 0.5021(4) 0.4530(2) 0.0995(13) Uani 1 1 d . . . . .
H18A H -0.3184 0.4550 0.4676 0.149 Uiso 1 1 calc R U . . .
H18B H -0.2041 0.4906 0.4062 0.149 Uiso 1 1 calc R U . . .
H18C H -0.2833 0.5655 0.4575 0.149 Uiso 1 1 calc R U . . .
C19 C 0.2314(5) 0.38715(18) 0.52697(13) 0.0569(8) Uani 1 1 d . . . . .
H19A H 0.3428 0.3792 0.5041 0.068 Uiso 1 1 calc R U . . .
H19B H 0.1411 0.3861 0.4923 0.068 Uiso 1 1 calc R U . . .
C20 C 0.3818(4) 0.29397(18) 0.63903(15) 0.0525(7) Uani 1 1 d . . . . .
C21 C 0.5517(5) 0.2936(2) 0.61403(16) 0.0685(9) Uani 1 1 d . . . . .
H21 H 0.5715 0.2893 0.5673 0.082 Uiso 1 1 calc R U . . .
C22 C 0.6926(5) 0.2996(2) 0.65903(18) 0.0710(9) Uani 1 1 d . . . . .
H22 H 0.8054 0.3005 0.6416 0.085 Uiso 1 1 calc R U . . .
C23 C 0.6683(5) 0.30427(19) 0.72823(17) 0.0609(8) Uani 1 1 d . . . . .
C24 C 0.5002(6) 0.3028(2) 0.75198(18) 0.0691(9) Uani 1 1 d . . . . .
H24 H 0.4807 0.3049 0.7988 0.083 Uiso 1 1 calc R U . . .
C25 C 0.3590(5) 0.2981(2) 0.70843(17) 0.0660(9) Uani 1 1 d . . . . .
H25 H 0.2467 0.2978 0.7264 0.079 Uiso 1 1 calc R U . . .
C26 C 0.8214(6) 0.3114(3) 0.7760(2) 0.0882(12) Uani 1 1 d . . . . .
H26A H 0.8932 0.3651 0.7629 0.132 Uiso 1 1 calc R U . . .
H26B H 0.8885 0.2530 0.7737 0.132 Uiso 1 1 calc R U . . .
H26C H 0.7802 0.3207 0.8218 0.132 Uiso 1 1 calc R U . . .
O1 O -0.0838(3) 0.49489(17) 0.49389(10) 0.0709(6) Uani 1 1 d . . . . .
S1 S 0.19811(13) 0.28629(5) 0.58443(4) 0.0690(3) 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
C1 C6 1.382(4) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.526(3) . ?
C7 C8 1.522(4) . ?
C7 C19 1.539(3) . ?
C7 H7 0.9800 . ?
C8 C17 1.377(4) . ?
C8 C9 1.429(3) . ?
C9 C10 1.413(4) . ?
C9 C14 1.427(4) . ?
C10 C11 1.367(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.345(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.413(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(5) . ?
C15 C16 1.369(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(4) . ?
C16 H16 0.9300 . ?
C17 O1 1.377(3) . ?
C18 O1 1.408(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 S1 1.813(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.371(4) . ?
C20 C21 1.391(5) . ?
C20 S1 1.771(3) . ?
C21 C22 1.396(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(5) . ?
C23 C26 1.503(5) . ?
C24 C25 1.379(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C6 C1 C2 121.5(3) . . ?
C6 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 117.6(2) . . ?
C1 C6 C7 119.3(2) . . ?
C5 C6 C7 123.1(2) . . ?
C8 C7 C6 111.1(2) . . ?
C8 C7 C19 114.2(2) . . ?
C6 C7 C19 113.6(2) . . ?
C8 C7 H7 105.7 . . ?
C6 C7 H7 105.7 . . ?
C19 C7 H7 105.7 . . ?
C17 C8 C9 117.9(3) . . ?
C17 C8 C7 120.7(2) . . ?
C9 C8 C7 121.3(2) . . ?
C10 C9 C14 116.0(2) . . ?
C10 C9 C8 123.9(3) . . ?
C14 C9 C8 120.1(3) . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.5(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 C9 118.4(3) . . ?
C13 C14 C9 119.8(4) . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C8 C17 O1 115.8(3) . . ?
C8 C17 C16 122.3(3) . . ?
O1 C17 C16 121.9(3) . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 S1 113.74(18) . . ?
C7 C19 H19A 108.8 . . ?
S1 C19 H19A 108.8 . . ?
C7 C19 H19B 108.8 . . ?
S1 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C25 C20 C21 117.9(3) . . ?
C25 C20 S1 119.9(3) . . ?
C21 C20 S1 122.1(2) . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 117.6(3) . . ?
C22 C23 C26 120.8(4) . . ?
C24 C23 C26 121.6(3) . . ?
C23 C24 C25 121.9(3) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C20 C25 C24 120.9(3) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 O1 C18 119.2(3) . . ?
C20 S1 C19 102.48(14) . . ?

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
C6 C1 C2 C3 1.0(5) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C2 C1 C6 C5 -1.6(5) . . . . ?
C2 C1 C6 C7 177.1(3) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C6 C7 -177.6(3) . . . . ?
C1 C6 C7 C8 73.5(3) . . . . ?
C5 C6 C7 C8 -107.9(3) . . . . ?
C1 C6 C7 C19 -156.1(3) . . . . ?
C5 C6 C7 C19 22.5(4) . . . . ?
C6 C7 C8 C17 69.8(3) . . . . ?
C19 C7 C8 C17 -60.2(3) . . . . ?
C6 C7 C8 C9 -106.4(3) . . . . ?
C19 C7 C8 C9 123.5(2) . . . . ?
C17 C8 C9 C10 -178.2(2) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C17 C8 C9 C14 0.6(3) . . . . ?
C7 C8 C9 C14 176.9(2) . . . . ?
C14 C9 C10 C11 -0.9(4) . . . . ?
C8 C9 C10 C11 177.9(3) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 -178.2(3) . . . . ?
C12 C13 C14 C9 0.5(5) . . . . ?
C10 C9 C14 C15 178.9(2) . . . . ?
C8 C9 C14 C15 0.0(4) . . . . ?
C10 C9 C14 C13 0.1(4) . . . . ?
C8 C9 C14 C13 -178.8(2) . . . . ?
C13 C14 C15 C16 179.1(3) . . . . ?
C9 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C9 C8 C17 O1 177.4(2) . . . . ?
C7 C8 C17 O1 1.0(3) . . . . ?
C9 C8 C17 C16 -1.4(4) . . . . ?
C7 C8 C17 C16 -177.8(3) . . . . ?
C15 C16 C17 C8 1.8(4) . . . . ?
C15 C16 C17 O1 -177.0(3) . . . . ?
C8 C7 C19 S1 -60.5(3) . . . . ?
C6 C7 C19 S1 170.7(2) . . . . ?
C25 C20 C21 C22 -1.5(4) . . . . ?
S1 C20 C21 C22 -179.9(2) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C21 C22 C23 C26 -179.6(3) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C26 C23 C24 C25 178.7(3) . . . . ?
C21 C20 C25 C24 0.6(4) . . . . ?
S1 C20 C25 C24 179.1(2) . . . . ?
C23 C24 C25 C20 0.6(5) . . . . ?
C8 C17 O1 C18 -177.4(3) . . . . ?
C16 C17 O1 C18 1.4(4) . . . . ?
C25 C20 S1 C19 125.6(2) . . . . ?
C21 C20 S1 C19 -56.0(3) . . . . ?
C7 C19 S1 C20 -63.0(3) . . . . ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.033



