# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc1pg1pw
_database_code_depnum_ccdc_archive 'CCDC 1562638'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.poly.2018.08.049 2018
_audit_update_record             
;
2017-07-17 deposited with the CCDC.
2019-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H29 N6 O2 S Sn'
_chemical_formula_weight         644.33

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.703(5)
_cell_length_b                   16.870(8)
_cell_length_c                   18.692(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.16(2)
_cell_angle_gamma                90.00
_cell_volume                     2769(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    396
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_T_max  0.8274
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13575
_diffrn_reflns_av_R_equivalents  0.2366
_diffrn_reflns_av_sigmaI/netI    0.1677
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4877
_reflns_number_gt                3237
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1046P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4877
_refine_ls_number_parameters     352
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.1980
_refine_ls_wR_factor_gt          0.1821
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_restrained_S_all      0.890
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.65493(5) 0.29249(3) 0.41141(3) 0.0401(2) Uani 1 1 d . . .
S1 S 0.4224(2) 0.37181(12) 0.32062(11) 0.0481(5) Uani 1 1 d . . .
N1 N -0.0968(7) 0.6123(4) 0.1712(4) 0.0607(18) Uani 1 1 d . . .
N2 N 0.2456(7) 0.5178(4) 0.2747(4) 0.0502(16) Uani 1 1 d . . .
H2A H 0.2170 0.4738 0.2494 0.060 Uiso 1 1 calc R . .
N3 N 0.3855(7) 0.5213(3) 0.3395(4) 0.0563(17) Uani 1 1 d . . .
H3A H 0.4132 0.5662 0.3631 0.068 Uiso 1 1 calc RD . .
N4 N 0.6032(7) 0.4826(4) 0.4287(3) 0.0459(15) Uani 1 1 d . . .
N5 N 0.7003(6) 0.4210(4) 0.4619(3) 0.0389(13) Uani 1 1 d . . .
N6 N 0.8919(7) 0.3013(4) 0.5317(4) 0.0453(15) Uani 1 1 d . . .
C1 C -0.2277(11) 0.6037(6) 0.1065(6) 0.080(3) Uani 1 1 d . . .
H1B H -0.3085 0.6373 0.0995 0.097 Uiso 1 1 calc R . .
C2 C -0.2474(10) 0.5474(6) 0.0503(6) 0.075(3) Uani 1 1 d . . .
H2B H -0.3406 0.5432 0.0064 0.090 Uiso 1 1 calc R . .
C3 C -0.1317(11) 0.4973(6) 0.0579(5) 0.074(3) Uani 1 1 d . . .
H3B H -0.1429 0.4588 0.0202 0.089 Uiso 1 1 calc R . .
C4 C 0.0022(10) 0.5069(5) 0.1242(5) 0.056(2) Uani 1 1 d . . .
H4B H 0.0844 0.4740 0.1322 0.067 Uiso 1 1 calc R . .
C5 C 0.0166(9) 0.5642(4) 0.1788(4) 0.0449(18) Uani 1 1 d . . .
C6 C 0.1580(9) 0.5777(4) 0.2512(4) 0.0446(18) Uani 1 1 d . . .
C7 C 0.1885(9) 0.6628(4) 0.2873(4) 0.060(2) Uani 1 1 d . . .
H7A H 0.2833 0.6634 0.3338 0.090 Uiso 1 1 calc RD . .
H7B H 0.1075 0.6779 0.3011 0.090 Uiso 1 1 calc R . .
H7C H 0.1934 0.6996 0.2492 0.090 Uiso 1 1 calc R . .
C8 C 0.4770(8) 0.4624(4) 0.3670(4) 0.0418(17) Uani 1 1 d . . .
C9 C 0.8284(9) 0.4389(5) 0.5218(4) 0.0437(17) Uani 1 1 d . . .
C10 C 0.8655(10) 0.5233(5) 0.5515(5) 0.063(2) Uani 1 1 d . . .
H10A H 0.7848 0.5578 0.5185 0.094 Uiso 1 1 calc R . .
H10B H 0.9591 0.5393 0.5499 0.094 Uiso 1 1 calc R . .
H10C H 0.8759 0.5263 0.6048 0.094 Uiso 1 1 calc R . .
C11 C 0.9322(8) 0.3747(5) 0.5613(4) 0.0430(17) Uani 1 1 d . . .
C12 C 1.0654(9) 0.3861(6) 0.6295(4) 0.058(2) Uani 1 1 d . . .
H12A H 1.0958 0.4369 0.6492 0.070 Uiso 1 1 calc R . .
C13 C 1.1524(9) 0.3209(6) 0.6677(5) 0.061(2) Uani 1 1 d . . .
H13A H 1.2416 0.3276 0.7135 0.073 Uiso 1 1 calc R . .
C14 C 1.1067(9) 0.2468(6) 0.6380(5) 0.056(2) Uani 1 1 d . . .
H14A H 1.1615 0.2022 0.6639 0.067 Uiso 1 1 calc R . .
C15 C 0.9792(9) 0.2402(5) 0.5697(5) 0.056(2) Uani 1 1 d . . .
H15A H 0.9508 0.1899 0.5479 0.067 Uiso 1 1 calc R . .
C16 C 0.5625(8) 0.2593(5) 0.4939(4) 0.0396(16) Uani 1 1 d . . .
C17 C 0.6008(9) 0.1898(5) 0.5368(4) 0.053(2) Uani 1 1 d . . .
H17A H 0.6658 0.1540 0.5289 0.064 Uiso 1 1 calc R . .
C18 C 0.5438(11) 0.1725(6) 0.5917(5) 0.063(2) Uani 1 1 d . . .
H18A H 0.5703 0.1249 0.6195 0.076 Uiso 1 1 calc R . .
C19 C 0.4508(11) 0.2234(6) 0.6054(5) 0.068(3) Uani 1 1 d . . .
H19A H 0.4157 0.2113 0.6433 0.082 Uiso 1 1 calc R . .
C20 C 0.4077(12) 0.2926(6) 0.5641(6) 0.073(3) Uani 1 1 d . . .
H20A H 0.3411 0.3271 0.5724 0.087 Uiso 1 1 calc R . .
C21 C 0.4669(9) 0.3113(6) 0.5078(5) 0.057(2) Uani 1 1 d . . .
H21A H 0.4406 0.3589 0.4803 0.068 Uiso 1 1 calc R . .
C22 C 0.7984(8) 0.3197(5) 0.3531(4) 0.0421(17) Uani 1 1 d . . .
C23 C 0.9407(10) 0.2829(5) 0.3749(5) 0.053(2) Uani 1 1 d . . .
H23A H 0.9714 0.2427 0.4126 0.064 Uiso 1 1 calc R . .
C24 C 1.0353(10) 0.3064(5) 0.3403(6) 0.060(2) Uani 1 1 d . . .
H24A H 1.1300 0.2823 0.3559 0.071 Uiso 1 1 calc R . .
C25 C 0.9924(11) 0.3638(6) 0.2841(5) 0.063(2) Uani 1 1 d . . .
H25A H 1.0558 0.3778 0.2603 0.076 Uiso 1 1 calc R . .
C26 C 0.8540(10) 0.4012(6) 0.2626(5) 0.061(2) Uani 1 1 d . . .
H26A H 0.8245 0.4416 0.2251 0.073 Uiso 1 1 calc R . .
C27 C 0.7598(9) 0.3783(5) 0.2970(4) 0.054(2) Uani 1 1 d . . .
H27A H 0.6664 0.4036 0.2816 0.064 Uiso 1 1 calc R . .
C28 C 0.5584(13) 0.0573(6) 0.3318(6) 0.079(3) Uani 1 1 d . . .
H28A H 0.6388 0.0216 0.3627 0.118 Uiso 1 1 calc R . .
H28B H 0.5382 0.0525 0.2771 0.118 Uiso 1 1 calc R . .
H28C H 0.4681 0.0444 0.3384 0.118 Uiso 1 1 calc R . .
C29 C 0.6061(10) 0.1421(5) 0.3592(5) 0.052(2) Uani 1 1 d . . .
O1 O 0.7283(7) 0.1539(3) 0.4142(3) 0.0577(14) Uani 1 1 d . . .
O2 O 0.5128(7) 0.1964(3) 0.3245(3) 0.0568(14) 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
Sn1 C22 2.150(7) . ?
Sn1 C16 2.161(7) . ?
Sn1 O2 2.295(5) . ?
Sn1 N5 2.330(6) . ?
Sn1 O1 2.439(6) . ?
Sn1 N6 2.444(6) . ?
Sn1 S1 2.550(2) . ?
S1 C8 1.725(8) . ?
N1 C5 1.325(10) . ?
N1 C1 1.338(11) . ?
N2 C6 1.273(9) . ?
N2 N3 1.384(8) . ?
N2 H2A 0.8600 . ?
N3 C8 1.286(9) . ?
N3 H3A 0.8600 . ?
N4 C8 1.321(9) . ?
N4 N5 1.361(8) . ?
N5 C9 1.307(9) . ?
N6 C15 1.332(10) . ?
N6 C11 1.343(10) . ?
C1 C2 1.369(13) . ?
C1 H1B 0.9300 . ?
C2 C3 1.363(13) . ?
C2 H2B 0.9300 . ?
C3 C4 1.371(12) . ?
C3 H3B 0.9300 . ?
C4 C5 1.369(10) . ?
C4 H4B 0.9300 . ?
C5 C6 1.479(10) . ?
C6 C7 1.560(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 C11 1.450(10) . ?
C9 C10 1.515(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.390(10) . ?
C12 C13 1.386(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.362(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.353(12) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.379(11) . ?
C16 C21 1.379(11) . ?
C17 C18 1.389(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.346(14) . ?
C18 H18A 0.9300 . ?
C19 C20 1.365(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.432(12) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C27 1.374(11) . ?
C22 C23 1.407(11) . ?
C23 C24 1.386(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.358(12) . ?
C24 H24A 0.9300 . ?
C25 C26 1.380(13) . ?
C25 H25A 0.9300 . ?
C26 C27 1.378(11) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.523(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O1 1.211(10) . ?
C29 O2 1.257(10) . ?

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
C22 Sn1 C16 166.2(3) . . ?
C22 Sn1 O2 96.6(2) . . ?
C16 Sn1 O2 90.9(2) . . ?
C22 Sn1 N5 87.4(2) . . ?
C16 Sn1 N5 91.0(2) . . ?
O2 Sn1 N5 153.8(2) . . ?
C22 Sn1 O1 88.2(2) . . ?
C16 Sn1 O1 86.7(2) . . ?
O2 Sn1 O1 54.52(19) . . ?
N5 Sn1 O1 151.7(2) . . ?
C22 Sn1 N6 84.0(2) . . ?
C16 Sn1 N6 82.7(2) . . ?
O2 Sn1 N6 137.9(2) . . ?
N5 Sn1 N6 68.2(2) . . ?
O1 Sn1 N6 83.5(2) . . ?
C22 Sn1 S1 97.5(2) . . ?
C16 Sn1 S1 95.3(2) . . ?
O2 Sn1 S1 78.71(16) . . ?
N5 Sn1 S1 75.08(14) . . ?
O1 Sn1 S1 133.23(14) . . ?
N6 Sn1 S1 143.17(15) . . ?
C8 S1 Sn1 97.7(2) . . ?
C5 N1 C1 117.2(8) . . ?
C6 N2 N3 122.1(7) . . ?
C6 N2 H2A 119.0 . . ?
N3 N2 H2A 119.0 . . ?
C8 N3 N2 124.8(7) . . ?
C8 N3 H3A 117.6 . . ?
N2 N3 H3A 117.6 . . ?
C8 N4 N5 114.0(6) . . ?
C9 N5 N4 115.8(6) . . ?
C9 N5 Sn1 120.6(5) . . ?
N4 N5 Sn1 123.4(4) . . ?
C15 N6 C11 119.1(6) . . ?
C15 N6 Sn1 125.4(5) . . ?
C11 N6 Sn1 115.5(5) . . ?
N1 C1 C2 122.5(9) . . ?
N1 C1 H1B 118.7 . . ?
C2 C1 H1B 118.7 . . ?
C3 C2 C1 120.7(8) . . ?
C3 C2 H2B 119.7 . . ?
C1 C2 H2B 119.7 . . ?
C2 C3 C4 116.3(9) . . ?
C2 C3 H3B 121.9 . . ?
C4 C3 H3B 121.9 . . ?
C5 C4 C3 121.0(8) . . ?
C5 C4 H4B 119.5 . . ?
C3 C4 H4B 119.5 . . ?
N1 C5 C4 122.3(7) . . ?
N1 C5 C6 114.1(7) . . ?
C4 C5 C6 123.5(7) . . ?
N2 C6 C5 114.6(7) . . ?
N2 C6 C7 127.3(7) . . ?
C5 C6 C7 118.0(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 N4 112.1(7) . . ?
N3 C8 S1 118.1(6) . . ?
N4 C8 S1 129.8(6) . . ?
N5 C9 C11 117.7(7) . . ?
N5 C9 C10 121.5(7) . . ?
C11 C9 C10 120.7(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 C12 120.0(8) . . ?
N6 C11 C9 117.5(6) . . ?
C12 C11 C9 122.5(8) . . ?
C13 C12 C11 119.1(8) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C15 C14 C13 118.0(9) . . ?
C15 C14 H14A 121.0 . . ?
C13 C14 H14A 121.0 . . ?
N6 C15 C14 123.9(9) . . ?
N6 C15 H15A 118.1 . . ?
C14 C15 H15A 118.1 . . ?
C17 C16 C21 117.8(7) . . ?
C17 C16 Sn1 123.0(6) . . ?
C21 C16 Sn1 119.1(6) . . ?
C16 C17 C18 121.1(8) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C19 C18 C17 121.0(9) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C18 C19 C20 120.5(9) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C21 118.8(9) . . ?
C19 C20 H20A 120.6 . . ?
C21 C20 H20A 120.6 . . ?
C16 C21 C20 120.8(8) . . ?
C16 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C27 C22 C23 117.0(7) . . ?
C27 C22 Sn1 121.0(6) . . ?
C23 C22 Sn1 121.8(6) . . ?
C24 C23 C22 120.1(8) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C25 C24 C23 121.3(9) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 119.4(8) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C27 C26 C25 119.5(9) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C22 C27 C26 122.6(8) . . ?
C22 C27 H27A 118.7 . . ?
C26 C27 H27A 118.7 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 O2 123.3(8) . . ?
O1 C29 C28 119.2(9) . . ?
O2 C29 C28 117.5(8) . . ?
C29 O1 Sn1 88.1(5) . . ?
C29 O2 Sn1 93.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.163
