# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_pp-1
_database_code_depnum_ccdc_archive 'CCDC 1509118'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 Cl8 N W'
_chemical_formula_weight         827.91

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.179(13)
_cell_length_b                   13.62(2)
_cell_length_c                   14.88(3)
_cell_angle_alpha                114.57(3)
_cell_angle_beta                 100.377(16)
_cell_angle_gamma                101.214(15)
_cell_volume                     1759(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3317
_cell_measurement_theta_min      2.250
_cell_measurement_theta_max      25.727

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             802
_exptl_absorpt_coefficient_mu    3.908
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5737
_exptl_absorpt_correction_T_max  0.6960
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1732 (selected reflections only, before parameter refinement)
 R(int) =  0.0963 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            14039
_diffrn_reflns_av_R_equivalents  0.1563
_diffrn_reflns_av_sigmaI/netI    0.2219
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6025
_reflns_number_gt                2638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_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. The following restraints
 were applied (given as SHELXL lines): 
 dfix 1.51 c1 c3 c1 c9 c2 c15 c2 c21
 SIMU 0.01 $C
;

_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)+(0.2000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6025
_refine_ls_number_parameters     287
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.3078
_refine_ls_R_factor_gt           0.1915
_refine_ls_wR_factor_ref         0.4749
_refine_ls_wR_factor_gt          0.4162
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_restrained_S_all      1.318
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.87702(17) 0.86493(12) 0.71955(13) 0.0596(7) Uani 1 1 d . . .
Cl1 Cl 0.8332(10) 0.6777(6) 0.7116(7) 0.057(3) Uani 1 1 d . . .
Cl2 Cl 0.6597(10) 0.7955(6) 0.5786(7) 0.061(3) Uani 1 1 d . . .
Cl3 Cl 0.7446(10) 0.9184(7) 0.8424(7) 0.062(3) Uani 1 1 d . . .
Cl4 Cl 0.9209(10) 1.0534(6) 0.7309(7) 0.057(2) Uani 1 1 d . . .
Cl5 Cl 1.0938(11) 0.9353(8) 0.8585(9) 0.077(3) Uani 1 1 d . . .
Cl6 Cl 1.0030(10) 0.8096(7) 0.5903(7) 0.062(3) Uani 1 1 d . . .
N1 N 0.191(3) 0.319(2) 0.717(3) 0.065(10) Uani 1 1 d . . .
C1 C 0.119(2) 0.394(2) 0.696(3) 0.066(6) Uani 1 1 d DU . .
C2 C 0.255(3) 0.269(2) 0.7717(18) 0.059(6) Uani 1 1 d DU . .
C3 C 0.209(2) 0.4863(15) 0.680(2) 0.066(6) Uani 1 1 d GDU . .
C4 C 0.330(2) 0.4814(15) 0.649(2) 0.068(6) Uani 1 1 d GU . .
H4 H 0.3567 0.4141 0.6293 0.081 Uiso 1 1 calc R . .
C5 C 0.411(2) 0.5748(18) 0.647(2) 0.069(7) Uani 1 1 d GU . .
H5 H 0.4937 0.5715 0.6263 0.082 Uiso 1 1 calc R . .
C6 C 0.372(2) 0.6732(15) 0.676(2) 0.065(6) Uani 1 1 d GU . .
H6 H 0.4275 0.7371 0.6751 0.078 Uiso 1 1 calc R . .
C7 C 0.251(2) 0.6782(15) 0.707(2) 0.070(7) Uani 1 1 d GU . .
H7 H 0.2244 0.7454 0.7270 0.085 Uiso 1 1 calc R . .
C8 C 0.170(2) 0.5847(18) 0.709(2) 0.071(7) Uani 1 1 d GU . .
H8 H 0.0874 0.5881 0.7300 0.085 Uiso 1 1 calc R . .
C9 C -0.0396(17) 0.3581(19) 0.6799(19) 0.064(6) Uani 1 1 d GDU . .
C10 C -0.129(2) 0.3767(17) 0.6103(17) 0.063(6) Uani 1 1 d GU . .
H10 H -0.0929 0.4076 0.5700 0.075 Uiso 1 1 calc R . .
C11 C -0.272(2) 0.3499(19) 0.5997(17) 0.070(7) Uani 1 1 d GU . .
H11 H -0.3332 0.3625 0.5521 0.084 Uiso 1 1 calc R . .
C12 C -0.3251(17) 0.3046(18) 0.6586(19) 0.069(7) Uani 1 1 d GU . .
H12 H -0.4226 0.2863 0.6513 0.083 Uiso 1 1 calc R . .
C13 C -0.236(2) 0.2861(16) 0.7282(17) 0.065(7) Uani 1 1 d GU . .
H13 H -0.2718 0.2551 0.7684 0.078 Uiso 1 1 calc R . .
C14 C -0.093(2) 0.3129(19) 0.7388(16) 0.061(6) Uani 1 1 d GU . .
H14 H -0.0316 0.3002 0.7863 0.073 Uiso 1 1 calc R . .
C15 C 0.278(3) 0.3282(18) 0.8898(13) 0.062(6) Uani 1 1 d GDU . .
C16 C 0.310(3) 0.4449(17) 0.9467(17) 0.061(6) Uani 1 1 d GU . .
H16 H 0.3150 0.4907 0.9128 0.073 Uiso 1 1 calc R . .
C17 C 0.333(3) 0.4948(13) 1.0532(17) 0.067(7) Uani 1 1 d GU . .
H17 H 0.3547 0.5746 1.0920 0.081 Uiso 1 1 calc R . .
C18 C 0.325(3) 0.4279(19) 1.1027(13) 0.074(7) Uani 1 1 d GU . .
H18 H 0.3414 0.4620 1.1755 0.088 Uiso 1 1 calc R . .
C19 C 0.294(3) 0.3112(18) 1.0459(18) 0.069(7) Uani 1 1 d GU . .
H19 H 0.2883 0.2654 1.0797 0.083 Uiso 1 1 calc R . .
C20 C 0.270(3) 0.2613(13) 0.9394(17) 0.063(6) Uani 1 1 d GU . .
H20 H 0.2486 0.1815 0.9005 0.076 Uiso 1 1 calc R . .
C21 C 0.296(2) 0.1635(15) 0.7085(17) 0.061(6) Uani 1 1 d GDU . .
C22 C 0.229(2) 0.0958(18) 0.6034(17) 0.069(7) Uani 1 1 d GU . .
H22 H 0.1541 0.1122 0.5702 0.083 Uiso 1 1 calc R . .
C23 C 0.273(2) 0.0042(17) 0.5468(13) 0.066(7) Uani 1 1 d GU . .
H23 H 0.2269 -0.0420 0.4750 0.079 Uiso 1 1 calc R . .
C24 C 0.383(2) -0.0197(14) 0.5954(17) 0.063(6) Uani 1 1 d GU . .
H24 H 0.4125 -0.0823 0.5567 0.075 Uiso 1 1 calc R . .
C25 C 0.450(2) 0.0480(17) 0.7005(17) 0.057(6) Uani 1 1 d GU . .
H25 H 0.5252 0.0317 0.7337 0.069 Uiso 1 1 calc R . .
C26 C 0.407(2) 0.1396(16) 0.7571(13) 0.056(6) Uani 1 1 d GU . .
H26 H 0.4523 0.1859 0.8289 0.068 Uiso 1 1 calc R . .
C31 C 0.880(5) 0.233(3) 0.007(4) 0.101(18) Uani 1 1 d . . .
H31A H 0.9306 0.2224 0.0637 0.122 Uiso 1 1 calc R . .
H31B H 0.8904 0.1796 -0.0588 0.122 Uiso 1 1 calc R . .
Cl7 Cl 0.9515(12) 0.3849(8) 0.0316(9) 0.082(3) Uani 1 1 d . . .
Cl8 Cl 0.6855(12) 0.2093(9) 0.0005(9) 0.088(4) 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
W1 Cl3 2.419(8) . ?
W1 Cl1 2.450(9) . ?
W1 Cl5 2.439(12) . ?
W1 Cl6 2.443(8) . ?
W1 Cl4 2.446(9) . ?
W1 Cl2 2.460(11) . ?
N1 C2 1.42(4) . ?
N1 C1 1.46(4) . ?
C1 C3 1.537(18) . ?
C1 C9 1.536(18) . ?
C2 C21 1.540(17) . ?
C2 C15 1.547(18) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 Cl7 1.90(3) . ?
C31 Cl8 1.92(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

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
Cl3 W1 Cl1 89.9(3) . . ?
Cl3 W1 Cl5 91.4(4) . . ?
Cl1 W1 Cl5 90.4(3) . . ?
Cl3 W1 Cl6 177.8(4) . . ?
Cl1 W1 Cl6 90.5(3) . . ?
Cl5 W1 Cl6 90.8(4) . . ?
Cl3 W1 Cl4 89.2(3) . . ?
Cl1 W1 Cl4 178.9(3) . . ?
Cl5 W1 Cl4 89.0(3) . . ?
Cl6 W1 Cl4 90.4(3) . . ?
Cl3 W1 Cl2 89.1(3) . . ?
Cl1 W1 Cl2 90.2(3) . . ?
Cl5 W1 Cl2 179.3(3) . . ?
Cl6 W1 Cl2 88.8(3) . . ?
Cl4 W1 Cl2 90.4(3) . . ?
C2 N1 C1 160(3) . . ?
N1 C1 C3 115(2) . . ?
N1 C1 C9 115(2) . . ?
C3 C1 C9 130(2) . . ?
N1 C2 C21 117(2) . . ?
N1 C2 C15 116(2) . . ?
C21 C2 C15 127(2) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C1 124.9(17) . . ?
C8 C3 C1 114.8(17) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C1 119.8(19) . . ?
C14 C9 C1 120(2) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C2 122.2(18) . . ?
C20 C15 C2 117.8(18) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C2 120.9(18) . . ?
C26 C21 C2 119.0(18) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
Cl7 C31 Cl8 107(2) . . ?
Cl7 C31 H31A 110.4 . . ?
Cl8 C31 H31A 110.4 . . ?
Cl7 C31 H31B 110.4 . . ?
Cl8 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?

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
C2 N1 C1 C3 110(8) . . . . ?
C2 N1 C1 C9 -76(9) . . . . ?
C1 N1 C2 C21 171(7) . . . . ?
C1 N1 C2 C15 -11(10) . . . . ?
N1 C1 C3 C4 24(4) . . . . ?
C9 C1 C3 C4 -148(3) . . . . ?
N1 C1 C3 C8 -150(2) . . . . ?
C9 C1 C3 C8 38(4) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C1 C3 C4 C5 -174(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C1 C3 C8 C7 174(3) . . . . ?
N1 C1 C9 C10 -146(2) . . . . ?
C3 C1 C9 C10 26(4) . . . . ?
N1 C1 C9 C14 37(4) . . . . ?
C3 C1 C9 C14 -151(3) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C1 C9 C10 C11 -177(2) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C1 C9 C14 C13 177(2) . . . . ?
N1 C2 C15 C16 -34(4) . . . . ?
C21 C2 C15 C16 144(2) . . . . ?
N1 C2 C15 C20 148(2) . . . . ?
C21 C2 C15 C20 -34(4) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C2 C15 C16 C17 -178(3) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C2 C15 C20 C19 178(2) . . . . ?
N1 C2 C21 C22 -25(4) . . . . ?
C15 C2 C21 C22 157(2) . . . . ?
N1 C2 C21 C26 153(2) . . . . ?
C15 C2 C21 C26 -25(4) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C2 C21 C22 C23 177(2) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C2 C21 C26 C25 -177(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         4.781
_refine_diff_density_min         -6.476
_refine_diff_density_rms         0.494
