# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1402570'
_audit_update_record             
;
2015-05-25 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H48 Ag F3 N2 O2'
_chemical_formula_sum            'C41 H48 Ag F3 N2 O2'
_chemical_formula_weight         765.68

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'
Ag Ag -0.8971 1.1015 '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'
F F 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc

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                   10.618(6)
_cell_length_b                   22.590(11)
_cell_length_c                   15.663(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.970(9)
_cell_angle_gamma                90.00
_cell_volume                     3646(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            'reddish organge'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592.0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   PSI-Scans
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.886
_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  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29212
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.56
_reflns_number_total             8432
_reflns_number_gt                7443
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.0916P)²+7.6017P] 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_number_reflns         8432
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.1962
_refine_ls_wR_factor_gt          0.1892
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_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
Ag Ag 0.28280(3) 0.083415(15) 0.26715(2) 0.04038(14) Uani 1 1 d . . .
F(1) F 0.3661(9) 0.2152(2) 0.2974(7) 0.197(6) Uani 1 1 d . . .
F(3) F 0.4942(9) 0.2173(4) 0.4086(8) 0.165(4) Uani 1 1 d . . .
F(2) F 0.5800(6) 0.1925(3) 0.3217(6) 0.118(2) Uani 1 1 d . . .
N2 N 0.1832(3) -0.00854(14) 0.2405(2) 0.0284(7) Uani 1 1 d . . .
O(1) O 0.4453(4) 0.1294(2) 0.3533(4) 0.0748(14) Uani 1 1 d . . .
N1 N 0.0683(3) 0.09298(14) 0.2902(2) 0.0245(6) Uani 1 1 d . . .
O(2) O 0.3321(4) 0.10235(18) 0.1212(2) 0.0518(9) Uani 1 1 d . . .
C1 C 0.4567(4) 0.18717(17) 0.3624(2) 0.0256(7) Uiso 1 1 d . . .
C2 C 0.2398(7) 0.1229(3) 0.0453(4) 0.0681(17) Uani 1 1 d . . .
H2A H 0.1532 0.1230 0.0553 0.082 Uiso 1 1 calc R . .
H2B H 0.2401 0.0980 -0.0051 0.082 Uiso 1 1 calc R . .
C3 C 0.2825(6) 0.1845(3) 0.0308(4) 0.0626(15) Uani 1 1 d . . .
H3A H 0.2550 0.1954 -0.0308 0.075 Uiso 1 1 calc R . .
H3B H 0.2472 0.2128 0.0654 0.075 Uiso 1 1 calc R . .
C4 C 0.4216(9) 0.1821(5) 0.0593(9) 0.138(5) Uani 1 1 d . . .
H4A H 0.4549 0.2180 0.0908 0.166 Uiso 1 1 calc R . .
H4B H 0.4595 0.1781 0.0091 0.166 Uiso 1 1 calc R . .
C5 C 0.4546(6) 0.1289(3) 0.1190(5) 0.0653(17) Uani 1 1 d . . .
H5A H 0.5079 0.1012 0.0960 0.078 Uiso 1 1 calc R . .
H5B H 0.5013 0.1409 0.1776 0.078 Uiso 1 1 calc R . .
C6 C -0.0007(4) 0.04616(16) 0.2690(2) 0.0236(7) Uani 1 1 d . . .
C7 C -0.1349(4) 0.02955(16) 0.2720(2) 0.0249(7) Uani 1 1 d . . .
C8 C -0.2369(4) 0.05898(18) 0.2926(3) 0.0298(8) Uani 1 1 d . . .
H8 H -0.2299 0.0987 0.3089 0.036 Uiso 1 1 calc R . .
C9 C -0.3535(4) 0.02683(19) 0.2883(3) 0.0330(8) Uani 1 1 d . . .
H9 H -0.4232 0.0464 0.3019 0.040 Uiso 1 1 calc R . .
C10 C -0.3677(4) -0.03184(19) 0.2649(3) 0.0318(8) Uani 1 1 d . . .
H10 H -0.4460 -0.0510 0.2626 0.038 Uiso 1 1 calc R . .
C11 C -0.2630(4) -0.06338(19) 0.2442(3) 0.0287(8) Uani 1 1 d . . .
C12 C -0.2606(4) -0.12453(18) 0.2226(3) 0.0320(8) Uani 1 1 d . . .
H12 H -0.3343 -0.1476 0.2188 0.038 Uiso 1 1 calc R . .
C13 C -0.1501(4) -0.15001(18) 0.2072(3) 0.0335(8) Uani 1 1 d . . .
H13 H -0.1509 -0.1901 0.1933 0.040 Uiso 1 1 calc R . .
C14 C -0.0353(4) -0.11684(17) 0.2118(3) 0.0306(8) Uani 1 1 d . . .
H14 H 0.0383 -0.1349 0.2014 0.037 Uiso 1 1 calc R . .
C15 C -0.0341(4) -0.05716(17) 0.2322(2) 0.0262(7) Uani 1 1 d . . .
C16 C -0.1491(4) -0.03117(17) 0.2480(2) 0.0260(7) Uani 1 1 d . . .
C17 C 0.0632(4) -0.00946(16) 0.2430(2) 0.0256(7) Uani 1 1 d . . .
C18 C 0.0189(4) 0.14370(15) 0.3263(2) 0.0252(7) Uani 1 1 d . . .
C19 C 0.0678(4) 0.15396(17) 0.4164(3) 0.0293(8) Uani 1 1 d . . .
C20 C 0.0182(4) 0.20282(18) 0.4534(3) 0.0340(9) Uani 1 1 d . . .
H20 H 0.0471 0.2101 0.5134 0.041 Uiso 1 1 calc R . .
C21 C -0.0732(5) 0.24039(18) 0.4021(3) 0.0352(9) Uani 1 1 d . . .
H21 H -0.1069 0.2718 0.4279 0.042 Uiso 1 1 calc R . .
C22 C -0.1141(4) 0.23065(17) 0.3120(3) 0.0330(8) Uani 1 1 d . . .
H22 H -0.1731 0.2566 0.2775 0.040 Uiso 1 1 calc R . .
C23 C -0.0682(4) 0.18274(16) 0.2724(3) 0.0274(7) Uani 1 1 d . . .
C24 C -0.1005(4) 0.17552(18) 0.1734(3) 0.0314(8) Uani 1 1 d . . .
H24 H -0.1007 0.1331 0.1604 0.038 Uiso 1 1 calc R . .
C25 C -0.2323(5) 0.2004(3) 0.1267(3) 0.0551(14) Uani 1 1 d . . .
H25A H -0.2462 0.1944 0.0644 0.083 Uiso 1 1 calc R . .
H25B H -0.2348 0.2420 0.1387 0.083 Uiso 1 1 calc R . .
H25C H -0.2991 0.1806 0.1475 0.083 Uiso 1 1 calc R . .
C26 C 0.0082(6) 0.2043(3) 0.1387(3) 0.0548(14) Uani 1 1 d . . .
H26A H -0.0107 0.2003 0.0759 0.082 Uiso 1 1 calc R . .
H26B H 0.0891 0.1852 0.1645 0.082 Uiso 1 1 calc R . .
H26C H 0.0141 0.2456 0.1540 0.082 Uiso 1 1 calc R . .
C27 C 0.1666(4) 0.11280(18) 0.4728(3) 0.0321(8) Uani 1 1 d . . .
H27 H 0.2137 0.0935 0.4338 0.039 Uiso 1 1 calc R . .
C28 C 0.0981(5) 0.0639(2) 0.5121(3) 0.0471(11) Uani 1 1 d . . .
H28A H 0.1617 0.0382 0.5476 0.071 Uiso 1 1 calc R . .
H28B H 0.0433 0.0415 0.4655 0.071 Uiso 1 1 calc R . .
H28C H 0.0463 0.0814 0.5479 0.071 Uiso 1 1 calc R . .
C29 C 0.2669(5) 0.1446(2) 0.5441(3) 0.0454(11) Uani 1 1 d . . .
H29A H 0.3263 0.1162 0.5773 0.068 Uiso 1 1 calc R . .
H29B H 0.2238 0.1652 0.5825 0.068 Uiso 1 1 calc R . .
H29C H 0.3139 0.1724 0.5173 0.068 Uiso 1 1 calc R . .
C30 C 0.2498(4) -0.06323(18) 0.2347(3) 0.0326(8) Uani 1 1 d . . .
C31 C 0.2904(4) -0.09723(18) 0.3127(3) 0.0342(9) Uani 1 1 d . . .
C32 C 0.3637(4) -0.14782(19) 0.3085(4) 0.0425(11) Uani 1 1 d . . .
H32 H 0.3950 -0.1701 0.3591 0.051 Uiso 1 1 calc R . .
C33 C 0.3907(4) -0.1655(2) 0.2294(4) 0.0503(13) Uani 1 1 d . . .
H33 H 0.4365 -0.2003 0.2272 0.060 Uiso 1 1 calc R . .
C34 C 0.3501(5) -0.1318(2) 0.1549(4) 0.0473(13) Uani 1 1 d . . .
H34 H 0.3696 -0.1442 0.1030 0.057 Uiso 1 1 calc R . .
C35 C 0.2804(4) -0.07943(19) 0.1550(3) 0.0378(10) Uani 1 1 d . . .
C36 C 0.2336(5) -0.0416(2) 0.0737(3) 0.0447(11) Uani 1 1 d . . .
H36 H 0.2162 -0.0018 0.0929 0.054 Uiso 1 1 calc R . .
C37 C 0.3346(8) -0.0361(3) 0.0185(5) 0.074(2) Uani 1 1 d . . .
H37A H 0.3003 -0.0118 -0.0321 0.111 Uiso 1 1 calc R . .
H37B H 0.3543 -0.0747 -0.0004 0.111 Uiso 1 1 calc R . .
H37C H 0.4122 -0.0184 0.0534 0.111 Uiso 1 1 calc R . .
C38 C 0.1060(7) -0.0666(3) 0.0172(4) 0.0600(14) Uani 1 1 d . . .
H38A H 0.0769 -0.0423 -0.0341 0.090 Uiso 1 1 calc R . .
H38B H 0.0414 -0.0667 0.0508 0.090 Uiso 1 1 calc R . .
H38C H 0.1199 -0.1063 -0.0004 0.090 Uiso 1 1 calc R . .
C39 C 0.2629(4) -0.07738(18) 0.3991(3) 0.0365(9) Uani 1 1 d . . .
H39 H 0.1849 -0.0526 0.3850 0.044 Uiso 1 1 calc R . .
C40 C 0.2365(6) -0.1288(2) 0.4562(4) 0.0575(14) Uani 1 1 d . . .
H40A H 0.2197 -0.1135 0.5095 0.086 Uiso 1 1 calc R . .
H40B H 0.3109 -0.1543 0.4702 0.086 Uiso 1 1 calc R . .
H40C H 0.1624 -0.1507 0.4246 0.086 Uiso 1 1 calc R . .
C41 C 0.3738(5) -0.0392(2) 0.4491(4) 0.0499(12) Uani 1 1 d . . .
H41A H 0.3562 -0.0267 0.5036 0.075 Uiso 1 1 calc R . .
H41B H 0.3826 -0.0051 0.4144 0.075 Uiso 1 1 calc R . .
H41C H 0.4529 -0.0617 0.4609 0.075 Uiso 1 1 calc R . .


_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
Ag O(1) 2.180(4) . ?
Ag N2 2.323(3) . ?
Ag N1 2.401(3) . ?
Ag O(2) 2.502(4) . ?
F(1) C1 1.376(7) . ?
F(3) C1 1.003(9) . ?
F(2) C1 1.592(7) . ?
N2 C17 1.285(5) . ?
N2 C30 1.437(5) . ?
O(1) C1 1.315(6) . ?
N1 C6 1.284(5) . ?
N1 C18 1.432(5) . ?
O(2) C2 1.423(7) . ?
O(2) C5 1.441(7) . ?
C2 C3 1.497(9) . ?
C3 C4 1.438(10) . ?
C4 C5 1.512(10) . ?
C6 C7 1.485(5) . ?
C6 C17 1.529(5) . ?
C7 C8 1.374(5) . ?
C7 C16 1.421(5) . ?
C8 C9 1.423(6) . ?
C9 C10 1.374(6) . ?
C10 C11 1.422(6) . ?
C11 C16 1.400(5) . ?
C11 C12 1.424(6) . ?
C12 C13 1.380(6) . ?
C13 C14 1.418(6) . ?
C14 C15 1.385(5) . ?
C15 C16 1.429(5) . ?
C15 C17 1.474(5) . ?
C18 C19 1.400(5) . ?
C18 C23 1.403(5) . ?
C19 C20 1.407(6) . ?
C19 C27 1.516(5) . ?
C20 C21 1.390(6) . ?
C21 C22 1.390(6) . ?
C22 C23 1.392(5) . ?
C23 C24 1.514(5) . ?
C24 C25 1.522(6) . ?
C24 C26 1.534(7) . ?
C27 C29 1.524(6) . ?
C27 C28 1.532(6) . ?
C30 C35 1.411(6) . ?
C30 C31 1.419(7) . ?
C31 C32 1.392(6) . ?
C31 C39 1.521(7) . ?
C32 C33 1.396(8) . ?
C33 C34 1.372(9) . ?
C34 C35 1.396(7) . ?
C35 C36 1.514(8) . ?
C36 C38 1.536(8) . ?
C36 C37 1.537(7) . ?
C39 C41 1.516(6) . ?
C39 C40 1.531(7) . ?

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
O(1) Ag N2 142.69(16) . . ?
O(1) Ag N1 120.12(15) . . ?
N2 Ag N1 72.57(11) . . ?
O(1) Ag O(2) 100.10(18) . . ?
N2 Ag O(2) 100.07(13) . . ?
N1 Ag O(2) 122.51(12) . . ?
C17 N2 C30 119.6(3) . . ?
C17 N2 Ag 114.9(3) . . ?
C30 N2 Ag 124.8(3) . . ?
C1 O(1) Ag 125.3(3) . . ?
C6 N1 C18 121.4(3) . . ?
C6 N1 Ag 112.9(2) . . ?
C18 N1 Ag 125.6(2) . . ?
C2 O(2) C5 106.7(5) . . ?
C2 O(2) Ag 124.4(4) . . ?
C5 O(2) Ag 118.8(4) . . ?
F(3) C1 O(1) 139.5(7) . . ?
F(3) C1 F(1) 107.9(6) . . ?
O(1) C1 F(1) 110.3(4) . . ?
F(3) C1 F(2) 90.9(8) . . ?
O(1) C1 F(2) 95.5(4) . . ?
F(1) C1 F(2) 99.5(7) . . ?
O(2) C2 C3 104.9(5) . . ?
C4 C3 C2 104.1(6) . . ?
C3 C4 C5 106.8(6) . . ?
O(2) C5 C4 105.7(5) . . ?
N1 C6 C7 133.8(3) . . ?
N1 C6 C17 118.9(3) . . ?
C7 C6 C17 107.0(3) . . ?
C8 C7 C16 119.3(3) . . ?
C8 C7 C6 134.6(4) . . ?
C16 C7 C6 106.1(3) . . ?
C7 C8 C9 117.9(4) . . ?
C10 C9 C8 122.9(4) . . ?
C9 C10 C11 120.2(4) . . ?
C16 C11 C10 116.4(4) . . ?
C16 C11 C12 116.7(4) . . ?
C10 C11 C12 126.9(4) . . ?
C13 C12 C11 120.8(4) . . ?
C12 C13 C14 121.8(4) . . ?
C15 C14 C13 119.1(4) . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 C17 134.8(4) . . ?
C16 C15 C17 106.5(3) . . ?
C11 C16 C7 123.3(4) . . ?
C11 C16 C15 123.0(4) . . ?
C7 C16 C15 113.7(3) . . ?
N2 C17 C15 133.0(3) . . ?
N2 C17 C6 120.2(3) . . ?
C15 C17 C6 106.7(3) . . ?
C19 C18 C23 122.2(3) . . ?
C19 C18 N1 116.6(3) . . ?
C23 C18 N1 121.1(3) . . ?
C18 C19 C20 117.4(4) . . ?
C18 C19 C27 121.5(3) . . ?
C20 C19 C27 121.1(4) . . ?
C21 C20 C19 121.3(4) . . ?
C20 C21 C22 119.6(4) . . ?
C21 C22 C23 121.2(4) . . ?
C22 C23 C18 118.1(4) . . ?
C22 C23 C24 121.5(3) . . ?
C18 C23 C24 120.1(3) . . ?
C23 C24 C25 114.0(4) . . ?
C23 C24 C26 108.3(4) . . ?
C25 C24 C26 110.8(4) . . ?
C19 C27 C29 113.6(3) . . ?
C19 C27 C28 110.3(4) . . ?
C29 C27 C28 111.2(4) . . ?
C35 C30 C31 122.2(4) . . ?
C35 C30 N2 120.0(4) . . ?
C31 C30 N2 117.6(4) . . ?
C32 C31 C30 117.5(4) . . ?
C32 C31 C39 120.8(4) . . ?
C30 C31 C39 121.5(4) . . ?
C31 C32 C33 120.8(5) . . ?
C34 C33 C32 120.4(4) . . ?
C33 C34 C35 121.8(5) . . ?
C34 C35 C30 117.1(5) . . ?
C34 C35 C36 122.9(4) . . ?
C30 C35 C36 119.9(4) . . ?
C35 C36 C38 110.0(4) . . ?
C35 C36 C37 112.8(5) . . ?
C38 C36 C37 110.1(5) . . ?
C41 C39 C31 109.6(4) . . ?
C41 C39 C40 111.0(4) . . ?
C31 C39 C40 113.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.107
