# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1408502'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H40 P2'
_chemical_formula_weight         822.86

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   19.756(11)
_cell_length_b                   10.922(6)
_cell_length_c                   10.065(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.043(7)
_cell_angle_gamma                90.00
_cell_volume                     2170(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_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    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9326
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11458
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4958
_reflns_number_gt                4822
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0599P)²+1.2174P] 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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_number_reflns         4958
_refine_ls_number_parameters     280
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_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
P1 P 0.40824(2) 0.70088(4) 0.59724(4) 0.01675(11) Uani 1 1 d . . .
C24 C 0.28646(9) 0.80053(17) 0.90850(18) 0.0201(4) Uani 1 1 d . . .
H1 H 0.2818 0.7812 0.9997 0.024 Uiso 1 1 calc R . .
C23 C 0.33426(9) 0.74056(17) 0.83728(17) 0.0190(4) Uani 1 1 d . . .
H2 H 0.3628 0.6816 0.8804 0.023 Uiso 1 1 calc R . .
C30 C 0.25097(9) 0.91682(17) 0.70987(18) 0.0197(4) Uani 1 1 d . . .
C21 C 0.29970(9) 0.85081(18) 0.63809(17) 0.0198(3) Uani 1 1 d . . .
H3 H 0.3034 0.8658 0.5457 0.024 Uiso 1 1 calc R . .
C2 C 0.48096(9) 0.79252(16) 0.65984(17) 0.0168(3) Uani 1 1 d . . .
C1 C 0.51088(8) 0.87229(15) 0.57236(16) 0.0147(3) Uani 1 1 d . . .
C4 C 0.55904(9) 0.85782(18) 0.83909(18) 0.0206(4) Uani 1 1 d . . .
H4 H 0.5757 0.8508 0.9284 0.025 Uiso 1 1 calc R . .
C10 C 0.56420(9) 0.95308(16) 0.61797(18) 0.0176(3) Uani 1 1 d . . .
C3 C 0.50583(9) 0.78584(17) 0.79499(17) 0.0189(3) Uani 1 1 d . . .
H5 H 0.4853 0.7310 0.8548 0.023 Uiso 1 1 calc R . .
C11 C 0.37491(10) 0.47275(17) 0.70463(18) 0.0220(4) Uani 1 1 d . . .
H6 H 0.3295 0.5013 0.6981 0.026 Uiso 1 1 calc R . .
C5 C 0.58934(9) 0.94282(17) 0.75224(17) 0.0192(3) Uani 1 1 d . . .
C22 C 0.34173(9) 0.76547(16) 0.69933(17) 0.0175(3) Uani 1 1 d . . .
C15 C 0.45583(11) 0.31006(18) 0.7585(2) 0.0268(4) Uani 1 1 d . . .
C9 C 0.59260(10) 1.04223(18) 0.53375(19) 0.0222(4) Uani 1 1 d . . .
H7 H 0.5761 1.0498 0.4443 0.027 Uiso 1 1 calc R . .
C6 C 0.64348(10) 1.02054(19) 0.7957(2) 0.0264(4) Uani 1 1 d . . .
H8 H 0.6615 1.0134 0.8842 0.032 Uiso 1 1 calc R . .
C25 C 0.24389(9) 0.89105(17) 0.84814(18) 0.0196(4) Uani 1 1 d . . .
C7 C 0.66990(11) 1.1051(2) 0.7126(2) 0.0304(5) Uani 1 1 d . . .
H9 H 0.7061 1.1561 0.7434 0.037 Uiso 1 1 calc R . .
C12 C 0.42616(10) 0.55025(17) 0.67124(19) 0.0218(4) Uani 1 1 d . . .
C28 C 0.16702(10) 1.0781(2) 0.7227(2) 0.0281(4) Uani 1 1 d . . .
H10 H 0.1423 1.1438 0.6825 0.034 Uiso 1 1 calc R . .
C17 C 0.41806(14) 0.11471(19) 0.8444(2) 0.0359(5) Uani 1 1 d . . .
H11 H 0.4276 0.0351 0.8781 0.043 Uiso 1 1 calc R . .
C26 C 0.19547(10) 0.95839(19) 0.91987(19) 0.0245(4) Uani 1 1 d . . .
H12 H 0.1892 0.9405 1.0110 0.029 Uiso 1 1 calc R . .
C8 C 0.64365(10) 1.1175(2) 0.5806(2) 0.0285(4) Uani 1 1 d . . .
H13 H 0.6615 1.1782 0.5241 0.034 Uiso 1 1 calc R . .
C13 C 0.49387(10) 0.50559(19) 0.6765(2) 0.0274(4) Uani 1 1 d . . .
H14 H 0.5295 0.5572 0.6495 0.033 Uiso 1 1 calc R . .
C27 C 0.15790(10) 1.0487(2) 0.8586(2) 0.0279(4) Uani 1 1 d . . .
H15 H 0.1254 1.0922 0.9073 0.033 Uiso 1 1 calc R . .
C16 C 0.46981(13) 0.1894(2) 0.8077(2) 0.0355(5) Uani 1 1 d . . .
H16 H 0.5152 0.1610 0.8149 0.043 Uiso 1 1 calc R . .
C20 C 0.38772(10) 0.35076(19) 0.74875(19) 0.0241(4) Uani 1 1 d . . .
C18 C 0.35003(14) 0.1564(2) 0.8320(2) 0.0361(5) Uani 1 1 d . . .
H17 H 0.3143 0.1041 0.8573 0.043 Uiso 1 1 calc R . .
C29 C 0.21130(10) 1.01190(19) 0.64990(19) 0.0257(4) Uani 1 1 d . . .
H18 H 0.2156 1.0296 0.5582 0.031 Uiso 1 1 calc R . .
C19 C 0.33532(11) 0.27064(19) 0.7841(2) 0.0290(4) Uani 1 1 d . . .
H19 H 0.2895 0.2964 0.7745 0.035 Uiso 1 1 calc R . .
C14 C 0.50850(11) 0.3890(2) 0.7200(2) 0.0309(5) Uani 1 1 d . . .
H20 H 0.5541 0.3613 0.7243 0.037 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
P1 C12 1.835(2) . ?
P1 C22 1.8375(19) . ?
P1 C2 1.843(2) . ?
C24 C23 1.372(3) . ?
C24 C25 1.420(3) . ?
C24 H1 0.9500 . ?
C23 C22 1.428(2) . ?
C23 H2 0.9500 . ?
C30 C21 1.421(3) . ?
C30 C29 1.422(3) . ?
C30 C25 1.432(2) . ?
C21 C22 1.379(3) . ?
C21 H3 0.9500 . ?
C2 C1 1.386(2) . ?
C2 C3 1.432(2) . ?
C1 C10 1.437(2) . ?
C1 C1 1.504(3) 2_656 ?
C4 C3 1.374(3) . ?
C4 C5 1.422(3) . ?
C4 H4 0.9500 . ?
C10 C9 1.420(3) . ?
C10 C5 1.428(2) . ?
C3 H5 0.9500 . ?
C11 C12 1.371(3) . ?
C11 C20 1.424(3) . ?
C11 H6 0.9500 . ?
C5 C6 1.422(3) . ?
C15 C14 1.416(3) . ?
C15 C20 1.417(3) . ?
C15 C16 1.431(3) . ?
C9 C8 1.371(3) . ?
C9 H7 0.9500 . ?
C6 C7 1.363(3) . ?
C6 H8 0.9500 . ?
C25 C26 1.424(3) . ?
C7 C8 1.415(3) . ?
C7 H9 0.9500 . ?
C12 C13 1.423(3) . ?
C28 C29 1.368(3) . ?
C28 C27 1.422(3) . ?
C28 H10 0.9500 . ?
C17 C16 1.369(3) . ?
C17 C18 1.420(4) . ?
C17 H11 0.9500 . ?
C26 C27 1.368(3) . ?
C26 H12 0.9500 . ?
C8 H13 0.9500 . ?
C13 C14 1.373(3) . ?
C13 H14 0.9500 . ?
C27 H15 0.9500 . ?
C16 H16 0.9500 . ?
C20 C19 1.411(3) . ?
C18 C19 1.366(3) . ?
C18 H17 0.9500 . ?
C29 H18 0.9500 . ?
C19 H19 0.9500 . ?
C14 H20 0.9500 . ?

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
C12 P1 C22 104.40(9) . . ?
C12 P1 C2 102.19(9) . . ?
C22 P1 C2 99.47(9) . . ?
C23 C24 C25 121.12(17) . . ?
C23 C24 H1 119.4 . . ?
C25 C24 H1 119.4 . . ?
C24 C23 C22 120.92(17) . . ?
C24 C23 H2 119.5 . . ?
C22 C23 H2 119.5 . . ?
C21 C30 C29 121.86(17) . . ?
C21 C30 C25 119.08(16) . . ?
C29 C30 C25 118.99(17) . . ?
C22 C21 C30 121.59(16) . . ?
C22 C21 H3 119.2 . . ?
C30 C21 H3 119.2 . . ?
C1 C2 C3 119.73(16) . . ?
C1 C2 P1 117.97(13) . . ?
C3 C2 P1 122.28(13) . . ?
C2 C1 C10 120.50(15) . . ?
C2 C1 C1 120.11(15) . 2_656 ?
C10 C1 C1 119.37(15) . 2_656 ?
C3 C4 C5 120.61(16) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C9 C10 C5 119.18(17) . . ?
C9 C10 C1 122.09(16) . . ?
C5 C10 C1 118.73(16) . . ?
C4 C3 C2 120.71(17) . . ?
C4 C3 H5 119.6 . . ?
C2 C3 H5 119.6 . . ?
C12 C11 C20 121.97(18) . . ?
C12 C11 H6 119.0 . . ?
C20 C11 H6 119.0 . . ?
C4 C5 C6 121.93(17) . . ?
C4 C5 C10 119.56(16) . . ?
C6 C5 C10 118.49(17) . . ?
C21 C22 C23 118.83(17) . . ?
C21 C22 P1 116.15(13) . . ?
C23 C22 P1 124.85(14) . . ?
C14 C15 C20 119.67(19) . . ?
C14 C15 C16 121.4(2) . . ?
C20 C15 C16 118.94(19) . . ?
C8 C9 C10 120.48(18) . . ?
C8 C9 H7 119.8 . . ?
C10 C9 H7 119.8 . . ?
C7 C6 C5 121.04(18) . . ?
C7 C6 H8 119.5 . . ?
C5 C6 H8 119.5 . . ?
C24 C25 C26 122.76(17) . . ?
C24 C25 C30 118.41(16) . . ?
C26 C25 C30 118.83(17) . . ?
C6 C7 C8 120.37(19) . . ?
C6 C7 H9 119.8 . . ?
C8 C7 H9 119.8 . . ?
C11 C12 C13 118.74(18) . . ?
C11 C12 P1 121.30(15) . . ?
C13 C12 P1 119.34(15) . . ?
C29 C28 C27 120.08(19) . . ?
C29 C28 H10 120.0 . . ?
C27 C28 H10 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H11 120.0 . . ?
C18 C17 H11 120.0 . . ?
C27 C26 C25 120.49(18) . . ?
C27 C26 H12 119.8 . . ?
C25 C26 H12 119.8 . . ?
C9 C8 C7 120.39(19) . . ?
C9 C8 H13 119.8 . . ?
C7 C8 H13 119.8 . . ?
C14 C13 C12 121.09(19) . . ?
C14 C13 H14 119.5 . . ?
C12 C13 H14 119.5 . . ?
C26 C27 C28 120.74(18) . . ?
C26 C27 H15 119.6 . . ?
C28 C27 H15 119.6 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C19 C20 C15 119.43(19) . . ?
C19 C20 C11 122.35(19) . . ?
C15 C20 C11 118.21(18) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H17 119.6 . . ?
C17 C18 H17 119.6 . . ?
C28 C29 C30 120.77(18) . . ?
C28 C29 H18 119.6 . . ?
C30 C29 H18 119.6 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C13 C14 C15 120.23(19) . . ?
C13 C14 H20 119.9 . . ?
C15 C14 H20 119.9 . . ?

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
C25 C24 C23 C22 -1.3(3) . . . . ?
C29 C30 C21 C22 174.80(18) . . . . ?
C25 C30 C21 C22 -2.1(3) . . . . ?
C12 P1 C2 C1 138.04(14) . . . . ?
C22 P1 C2 C1 -114.87(14) . . . . ?
C12 P1 C2 C3 -43.56(16) . . . . ?
C22 P1 C2 C3 63.53(16) . . . . ?
C3 C2 C1 C10 -3.4(2) . . . . ?
P1 C2 C1 C10 175.05(12) . . . . ?
C3 C2 C1 C1 174.76(16) . . . 2_656 ?
P1 C2 C1 C1 -6.8(2) . . . 2_656 ?
C2 C1 C10 C9 -175.25(17) . . . . ?
C1 C1 C10 C9 6.6(2) 2_656 . . . ?
C2 C1 C10 C5 4.9(2) . . . . ?
C1 C1 C10 C5 -173.28(15) 2_656 . . . ?
C5 C4 C3 C2 1.7(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
P1 C2 C3 C4 -178.29(14) . . . . ?
C3 C4 C5 C6 178.56(18) . . . . ?
C3 C4 C5 C10 -0.1(3) . . . . ?
C9 C10 C5 C4 177.02(17) . . . . ?
C1 C10 C5 C4 -3.1(2) . . . . ?
C9 C10 C5 C6 -1.7(3) . . . . ?
C1 C10 C5 C6 178.17(16) . . . . ?
C30 C21 C22 C23 2.1(3) . . . . ?
C30 C21 C22 P1 -173.33(14) . . . . ?
C24 C23 C22 C21 -0.3(3) . . . . ?
C24 C23 C22 P1 174.62(14) . . . . ?
C12 P1 C22 C21 -154.10(14) . . . . ?
C2 P1 C22 C21 100.60(15) . . . . ?
C12 P1 C22 C23 30.83(17) . . . . ?
C2 P1 C22 C23 -74.47(16) . . . . ?
C5 C10 C9 C8 0.1(3) . . . . ?
C1 C10 C9 C8 -179.73(17) . . . . ?
C4 C5 C6 C7 -177.12(19) . . . . ?
C10 C5 C6 C7 1.6(3) . . . . ?
C23 C24 C25 C26 -177.62(18) . . . . ?
C23 C24 C25 C30 1.3(3) . . . . ?
C21 C30 C25 C24 0.4(3) . . . . ?
C29 C30 C25 C24 -176.57(17) . . . . ?
C21 C30 C25 C26 179.35(17) . . . . ?
C29 C30 C25 C26 2.4(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C20 C11 C12 C13 2.3(3) . . . . ?
C20 C11 C12 P1 173.14(14) . . . . ?
C22 P1 C12 C11 45.66(18) . . . . ?
C2 P1 C12 C11 148.92(16) . . . . ?
C22 P1 C12 C13 -143.52(16) . . . . ?
C2 P1 C12 C13 -40.26(18) . . . . ?
C24 C25 C26 C27 176.90(18) . . . . ?
C30 C25 C26 C27 -2.0(3) . . . . ?
C10 C9 C8 C7 1.6(3) . . . . ?
C6 C7 C8 C9 -1.8(3) . . . . ?
C11 C12 C13 C14 -3.0(3) . . . . ?
P1 C12 C13 C14 -174.07(17) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C29 C28 C27 C26 3.3(3) . . . . ?
C18 C17 C16 C15 0.9(3) . . . . ?
C14 C15 C16 C17 180.0(2) . . . . ?
C20 C15 C16 C17 0.1(3) . . . . ?
C14 C15 C20 C19 178.42(19) . . . . ?
C16 C15 C20 C19 -1.7(3) . . . . ?
C14 C15 C20 C11 -2.3(3) . . . . ?
C16 C15 C20 C11 177.55(18) . . . . ?
C12 C11 C20 C19 179.61(18) . . . . ?
C12 C11 C20 C15 0.3(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C27 C28 C29 C30 -2.8(3) . . . . ?
C21 C30 C29 C28 -176.85(19) . . . . ?
C25 C30 C29 C28 0.0(3) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
C15 C20 C19 C18 2.4(3) . . . . ?
C11 C20 C19 C18 -176.83(19) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C20 C15 C14 C13 1.6(3) . . . . ?
C16 C15 C14 C13 -178.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.461
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.052
