# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 182/1163

data_1

_exptl_absorpt_correction_nazim   2.63
_diffrn_measurement_domega        0.30
_diffrn_measurement_rtime         15

_chemical_formula_sum

 'C60 H40 Ag2 B2 F8 N10'

_chemical_formula_weight          1290.38



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'

 'B'  'B'   0.0013   0.0007

 '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'

 'F'  'F'   0.0171   0.0103

 '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'



_symmetry_cell_setting            Trilinic
_symmetry_space_group_name_H-M    'P-1 (2)'


loop_

 _symmetry_equiv_pos_as_xyz

 'x, y, z'

 '-x, -y, -z'



_cell_length_a                    10.3970(10)

_cell_length_b                    11.1090(10)

_cell_length_c                    13.696(2)

_cell_angle_alpha                 80.650(10)

_cell_angle_beta                  69.110(10)

_cell_angle_gamma                 69.660(10)

_cell_volume                      1384.4(3)

_cell_formula_units_Z             1

_cell_measurement_temperature     293(2)

_cell_measurement_reflns_used     5886
_cell_measurement_theta_min       2
_cell_measurement_theta_max       31


_exptl_crystal_description        column
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.300
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.08
_exptl_crystal_density_diffrn     1.548

_exptl_crystal_density_method     'not measured'

_exptl_crystal_F_000              646

_exptl_absorpt_coefficient_mu     0.784

_exptl_absorpt_correction_type    sadabs
_exptl_absorpt_correction_T_min   0.83
_exptl_absorpt_correction_T_max   1.00


_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        SMART
_diffrn_detector_type             CCD_plate
_diffrn_measurement_method        omega-scan
_diffrn_standards_decay_%         0
_diffrn_reflns_number             21682

_diffrn_reflns_av_R_equivalents   0.0251

_diffrn_reflns_av_sigmaI/netI     0.0433

_diffrn_reflns_limit_h_min        -14

_diffrn_reflns_limit_h_max        14

_diffrn_reflns_limit_k_min        -15

_diffrn_reflns_limit_k_max        15

_diffrn_reflns_limit_l_min        -19

_diffrn_reflns_limit_l_max        19

_diffrn_reflns_theta_min          1.59                        

_diffrn_reflns_theta_max          30.52

_reflns_number_total              8249

_reflns_number_observed           5299

_reflns_observed_criterion        >2sigma(I)



_computing_structure_solution     SIR92
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics     SCHAKAL


_refine_special_details

;

 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F^2^, conventional R-factors R are based

 on F, with F set to zero for negative F^2^. The threshold expression of

 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F^2^ 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/[\s^2^(Fo^2^)+(0.0634P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct

_atom_sites_solution_secondary    difmap

_atom_sites_solution_hydrogens    geom

_refine_ls_hydrogen_treatment     mixed

_refine_ls_extinction_method      none

_refine_ls_number_reflns          8249

_refine_ls_number_parameters      383

_refine_ls_number_restraints      87

_refine_ls_R_factor_all           0.0656

_refine_ls_R_factor_obs           0.0373

_refine_ls_wR_factor_all          0.1042

_refine_ls_wR_factor_obs          0.0978

_refine_ls_goodness_of_fit_all    0.902

_refine_ls_restrained_S_all       0.998

_refine_ls_shift/su_max           0.061

_refine_ls_shift/su_mean          0.003



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 -0.04475(2) 0.25454(3) 0.647208(15) 0.05543(10) Uani 1 1 d . . .

N1C N -0.1825(2) 0.1639(3) 0.58660(18) 0.0509(6) Uani 1 1 d . . .

C1C C -0.3662(3) 0.0697(3) 0.5356(2) 0.0471(7) Uani 1 1 d . . .

C2C C -0.4611(3) 0.0213(3) 0.5103(2) 0.0561(8) Uani 1 1 d . . .

C5C C -0.3762(4) 0.1981(3) 0.5198(3) 0.0639(9) Uani 1 1 d . . .

H5C H -0.4452 0.2554 0.4919 0.077 Uiso 1 1 calc R . .

C6C C -0.2830(4) 0.2409(3) 0.5457(3) 0.0600(8) Uani 1 1 d . . .

H6C H -0.2907 0.3276 0.5340 0.072 Uiso 1 1 calc R . .

C7C C -0.1755(3) 0.0416(3) 0.6036(3) 0.0617(8) Uani 1 1 d . . .

H7C H -0.1065 -0.0134 0.6325 0.074 Uiso 1 1 calc R . .

C8C C -0.2647(4) -0.0091(3) 0.5808(3) 0.0597(8) Uani 1 1 d . . .

H8C H -0.2566 -0.0956 0.5958 0.072 Uiso 1 1 calc R . .

N1B N -0.2227(2) 0.3173(2) 0.80434(15) 0.0385(5) Uani 1 1 d . . .

N2B N -0.9165(2) 0.3424(2) 1.49603(15) 0.0409(5) Uani 1 1 d . . .

C1B C -0.4310(3) 0.3427(2) 1.00338(18) 0.0370(5) Uani 1 1 d . . .

C2B C -0.5376(3) 0.3559(2) 1.10552(19) 0.0397(5) Uani 1 1 d . . .

C3B C -0.6249(3) 0.3642(2) 1.19062(19) 0.0405(6) Uani 1 1 d . . .

C4B C -0.7273(3) 0.3648(2) 1.29409(18) 0.0380(5) Uani 1 1 d . . .

C5B C -0.3621(3) 0.3351(2) 0.81797(18) 0.0398(5) Uani 1 1 d . . .

H5B H -0.3884 0.3384 0.7592 0.048 Uiso 1 1 calc R . .

C6B C -0.4684(3) 0.3487(2) 0.91423(19) 0.0406(6) Uani 1 1 d . . .

H6B H -0.5640 0.3617 0.9197 0.049 Uiso 1 1 calc R . .

C7B C -0.1879(3) 0.3129(3) 0.89039(19) 0.0432(6) Uani 1 1 d . . .

H7B H -0.0916 0.3007 0.8825 0.052 Uiso 1 1 calc R . .

C8B C -0.2869(3) 0.3255(3) 0.99024(19) 0.0431(6) Uani 1 1 d . . .

H8B H -0.2578 0.3226 1.0476 0.052 Uiso 1 1 calc R . .

C9B C -0.9555(3) 0.3518(3) 1.4112(2) 0.0468(6) Uani 1 1 d . . .

H9B H -1.0482 0.3506 1.4208 0.056 Uiso 1 1 calc R . .

C10B C -0.8658(3) 0.3631(3) 1.31039(19) 0.0458(6) Uani 1 1 d . . .

H10B H -0.8980 0.3696 1.2540 0.055 Uiso 1 1 calc R . .

C11B C -0.7858(3) 0.3517(3) 1.47960(19) 0.0488(7) Uani 1 1 d . . .

H11B H -0.7586 0.3506 1.5376 0.059 Uiso 1 1 calc R . .

C12B C -0.6888(3) 0.3629(3) 1.3817(2) 0.0475(6) Uani 1 1 d . . .

H12B H -0.5989 0.3691 1.3745 0.057 Uiso 1 1 calc R . .

N1A N 0.1477(2) 0.1314(2) 0.71723(17) 0.0483(6) Uani 1 1 d . . .

N2A N 0.9614(3) -0.1567(3) 0.9724(2) 0.0619(7) Uani 1 1 d . . .

C1A C 0.3787(3) 0.0258(3) 0.7967(2) 0.0455(6) Uani 1 1 d . . .

C2A C 0.4980(3) -0.0262(3) 0.8370(2) 0.0503(7) Uani 1 1 d . . .

C3A C 0.5990(3) -0.0626(3) 0.8684(2) 0.0493(6) Uani 1 1 d . . .

C4A C 0.7218(3) -0.0983(3) 0.9040(2) 0.0429(6) Uani 1 1 d . . .

C5A C 0.2113(3) 0.2053(3) 0.7393(2) 0.0492(7) Uani 1 1 d . . .

H5A H 0.1760 0.2938 0.7280 0.059 Uiso 1 1 calc R . .

C6A C 0.3255(3) 0.1574(3) 0.7778(2) 0.0478(6) Uani 1 1 d . . .

H6A H 0.3667 0.2124 0.7911 0.057 Uiso 1 1 calc R . .

C7A C 0.1990(3) 0.0054(3) 0.7353(2) 0.0504(7) Uani 1 1 d . . .

H7A H 0.1564 -0.0473 0.7204 0.060 Uiso 1 1 calc R . .                   

C8A C 0.3124(3) -0.0518(3) 0.7753(2) 0.0503(7) Uani 1 1 d . . .

H8A H 0.3437 -0.1403 0.7877 0.060 Uiso 1 1 calc R . .

C9A C 0.8957(4) -0.0382(4) 0.9419(3) 0.0669(9) Uani 1 1 d . . .

H9A H 0.9310 0.0268 0.9452 0.080 Uiso 1 1 calc R . .

C10A C 0.7809(4) -0.0050(3) 0.9064(3) 0.0609(8) Uani 1 1 d . . .

H10A H 0.7424 0.0794 0.8840 0.073 Uiso 1 1 calc R . .

C11A C 0.9058(4) -0.2465(3) 0.9683(3) 0.0640(9) Uani 1 1 d . . .

H11A H 0.9491 -0.3304 0.9890 0.077 Uiso 1 1 calc R . .

C12A C 0.7875(3) -0.2229(3) 0.9353(2) 0.0514(7) Uani 1 1 d . . .

H12A H 0.7529 -0.2892 0.9341 0.062 Uiso 1 1 calc R . .

B B 0.2748(4) -0.4513(4) 0.7294(3) 0.0746(12) Uani 1 1 d D . .

F1 F 0.2415(6) -0.5119(4) 0.8203(3) 0.207(2) Uani 1 1 d D A .

F2 F 0.2081(8) -0.4701(6) 0.6751(5) 0.200(4) Uani 0.716(9) 1 d PD A 1

F3 F 0.2625(11) -0.3351(5) 0.7357(5) 0.233(5) Uani 0.716(9) 1 d PD A 1

F4 F 0.4157(5) -0.5149(9) 0.6822(6) 0.276(6) Uani 0.716(9) 1 d PD A 1

F2B F 0.3675(11) -0.3972(11) 0.7262(8) 0.111(5) Uiso 0.284(9) 1 d PD A 2

F3B F 0.1562(8) -0.3533(9) 0.7256(8) 0.117(5) Uiso 0.284(9) 1 d PD A 2

F4B F 0.3147(14) -0.5165(9) 0.6498(6) 0.127(5) Uiso 0.284(9) 1 d PD A 2



loop_

 _atom_site_aniso_label

 _atom_site_aniso_U_11

 _atom_site_aniso_U_22

 _atom_site_aniso_U_33

 _atom_site_aniso_U_23

 _atom_site_aniso_U_13

 _atom_site_aniso_U_12

Ag 0.03650(12) 0.1044(2) 0.02988(11) -0.00065(10) -0.00758(8) -0.03181(12)

N1C 0.0460(13) 0.0714(18) 0.0474(13) -0.0079(11) -0.0162(10) -0.0294(12)

C1C 0.0405(14) 0.070(2) 0.0397(13) -0.0109(13) -0.0093(11) -0.0279(13)

C2C 0.0503(17) 0.077(2) 0.0518(16) -0.0130(15) -0.0116(13) -0.0329(15)

C5C 0.063(2) 0.075(2) 0.075(2) 0.0154(17) -0.0419(17) -0.0350(17)

C6C 0.0635(19) 0.0610(19) 0.073(2) 0.0086(16) -0.0334(17) -0.0343(16)

C7C 0.0524(18) 0.068(2) 0.076(2) -0.0071(17) -0.0329(16) -0.0180(16)

C8C 0.0588(18) 0.0567(19) 0.072(2) -0.0089(16) -0.0241(16) -0.0227(15)

N1B 0.0332(10) 0.0458(12) 0.0305(9) -0.0013(8) -0.0072(8) -0.0084(9)

N2B 0.0375(11) 0.0501(13) 0.0293(9) 0.0007(9) -0.0047(8) -0.0141(10)

C1B 0.0373(12) 0.0359(13) 0.0307(11) -0.0005(9) -0.0038(9) -0.0110(10)

C2B 0.0408(13) 0.0403(14) 0.0335(12) 0.0005(10) -0.0059(10) -0.0145(11)

C3B 0.0389(13) 0.0433(15) 0.0341(12) 0.0011(10) -0.0054(10) -0.0148(11)

C4B 0.0381(12) 0.0401(14) 0.0301(11) 0.0006(10) -0.0041(9) -0.0134(11)

C5B 0.0364(12) 0.0497(15) 0.0319(11) -0.0036(10) -0.0099(10) -0.0120(11)

C6B 0.0329(12) 0.0489(15) 0.0374(12) -0.0024(11) -0.0072(10) -0.0138(11)

C7B 0.0318(12) 0.0586(17) 0.0344(12) -0.0029(11) -0.0081(10) -0.0109(12)

C8B 0.0380(13) 0.0557(17) 0.0312(11) -0.0013(11) -0.0103(10) -0.0108(12)

C9B 0.0330(13) 0.0652(18) 0.0377(13) 0.0036(12) -0.0082(10) -0.0160(12)

C10B 0.0398(13) 0.0633(18) 0.0317(12) 0.0028(11) -0.0098(10) -0.0171(13)

C11B 0.0482(15) 0.0723(19) 0.0305(12) 0.0013(12) -0.0097(11) -0.0290(14)

C12B 0.0404(14) 0.0680(19) 0.0369(13) 0.0029(12) -0.0085(11) -0.0268(13)

N1A 0.0354(11) 0.0674(17) 0.0414(12) 0.0018(11) -0.0157(9) -0.0136(11)

N2A 0.0503(14) 0.0758(19) 0.0722(18) -0.0026(14) -0.0349(13) -0.0195(14)

C1A 0.0356(13) 0.0609(18) 0.0400(13) -0.0003(12) -0.0154(10) -0.0129(12)

C2A 0.0424(14) 0.0609(18) 0.0519(16) -0.0006(13) -0.0214(12) -0.0155(13)

C3A 0.0430(15) 0.0572(18) 0.0527(16) -0.0033(13) -0.0214(12) -0.0154(13)

C4A 0.0358(13) 0.0553(17) 0.0434(13) -0.0033(12) -0.0203(11) -0.0130(12)

C5A 0.0436(15) 0.0552(17) 0.0449(14) 0.0000(13) -0.0159(12) -0.0102(13)

C6A 0.0426(14) 0.0606(19) 0.0454(14) -0.0021(13) -0.0175(12) -0.0191(13)

C7A 0.0413(14) 0.066(2) 0.0509(15) -0.0013(14) -0.0197(12) -0.0212(14)

C8A 0.0450(15) 0.0549(17) 0.0552(16) 0.0024(13) -0.0235(13) -0.0152(13)

C9A 0.065(2) 0.071(2) 0.089(3) 0.0035(19) -0.0427(19) -0.0344(18)

C10A 0.066(2) 0.0510(18) 0.082(2) 0.0079(16) -0.0427(18) -0.0229(15)

C11A 0.064(2) 0.060(2) 0.077(2) -0.0007(17) -0.0431(18) -0.0111(16)

C12A 0.0521(16) 0.0523(17) 0.0611(17) 0.0013(14) -0.0313(14) -0.0181(14)

B 0.082(3) 0.075(3) 0.082(3) 0.009(2) -0.046(3) -0.029(2)

F1 0.303(7) 0.177(4) 0.152(4) 0.054(3) -0.079(4) -0.111(4)

F2 0.242(7) 0.160(5) 0.322(9) 0.044(5) -0.251(7) -0.071(5)

F3 0.355(14) 0.107(4) 0.220(7) -0.048(4) -0.010(7) -0.121(7)

F4 0.090(4) 0.358(12) 0.349(12) -0.126(10) -0.084(6) 0.031(5)



_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 N1B 2.300(2) . ?

Ag N2B 2.301(2) 1_654 ?

Ag N1A 2.415(2) . ?

Ag N1C 2.424(2) . ?

N1C C7C 1.321(4) . ?

N1C C6C 1.333(4) . ?

C1C C5C 1.380(5) . ?

C1C C8C 1.383(5) . ?

C1C C2C 1.434(4) . ?

C2C C2C 1.197(6) 2_456 ?

C5C C6C 1.382(4) . ?

C7C C8C 1.377(4) . ?

N1B C7B 1.340(3) . ?

N1B C5B 1.340(3) . ?

N2B C11B 1.335(3) . ?

N2B C9B 1.339(3) . ?

N2B Ag 2.301(2) 1_456 ?

C1B C8B 1.390(3) . ?

C1B C6B 1.393(3) . ?

C1B C2B 1.434(3) . ?

C2B C3B 1.189(3) . ?

C3B C4B 1.437(3) . ?

C4B C10B 1.382(4) . ?

C4B C12B 1.390(3) . ?

C5B C6B 1.376(3) . ?

C7B C8B 1.381(3) . ?

C9B C10B 1.377(3) . ?

C11B C12B 1.378(3) . ?

N1A C7A 1.330(4) . ?

N1A C5A 1.343(4) . ?

N2A C9A 1.332(4) . ?

N2A C11A 1.332(4) . ?

C1A C6A 1.387(4) . ?

C1A C8A 1.393(4) . ?

C1A C2A 1.437(4) . ?

C2A C3A 1.193(4) . ?

C3A C4A 1.433(3) . ?

C4A C10A 1.387(4) . ?

C4A C12A 1.387(4) . ?

C5A C6A 1.374(4) . ?

C7A C8A 1.386(4) . ?

C9A C10A 1.359(4) . ?

C11A C12A 1.386(4) . ?

B F2 1.264(5) . ?

B F3 1.266(5) . ?

B F4B 1.268(6) . ?

B F2B 1.287(6) . ?

B F1 1.307(5) . ?

B F3B 1.343(6) . ?

B F4 1.348(5) . ?



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

N1B Ag N2B 139.92(8) . 1_654 ?

N1B Ag N1A 97.17(7) . . ?

N2B Ag N1A 100.55(8) 1_654 . ?

N1B Ag N1C 95.52(8) . . ?

N2B Ag N1C 103.01(8) 1_654 . ?

N1A Ag N1C 125.00(9) . . ?

C7C N1C C6C 117.0(2) . . ?

C7C N1C Ag 122.63(19) . . ?                     

C6C N1C Ag 119.9(2) . . ?

C5C C1C C8C 117.0(3) . . ?

C5C C1C C2C 121.4(3) . . ?

C8C C1C C2C 121.5(3) . . ?

C2C C2C C1C 178.8(5) 2_456 . ?

C1C C5C C6C 119.6(3) . . ?

N1C C6C C5C 123.1(3) . . ?

N1C C7C C8C 123.7(3) . . ?

C7C C8C C1C 119.5(3) . . ?

C7B N1B C5B 116.9(2) . . ?

C7B N1B Ag 120.61(16) . . ?

C5B N1B Ag 121.21(16) . . ?

C11B N2B C9B 116.5(2) . . ?

C11B N2B Ag 123.77(17) . 1_456 ?

C9B N2B Ag 117.19(17) . 1_456 ?

C8B C1B C6B 117.9(2) . . ?

C8B C1B C2B 120.8(2) . . ?

C6B C1B C2B 121.3(2) . . ?

C3B C2B C1B 178.6(3) . . ?

C2B C3B C4B 176.1(3) . . ?

C10B C4B C12B 117.6(2) . . ?

C10B C4B C3B 121.5(2) . . ?

C12B C4B C3B 120.9(2) . . ?

N1B C5B C6B 123.5(2) . . ?

C5B C6B C1B 119.1(2) . . ?

N1B C7B C8B 123.7(2) . . ?

C7B C8B C1B 118.8(2) . . ?

N2B C9B C10B 123.6(2) . . ?

C9B C10B C4B 119.3(2) . . ?

N2B C11B C12B 123.8(2) . . ?

C11B C12B C4B 119.0(2) . . ?

C7A N1A C5A 117.0(2) . . ?

C7A N1A Ag 130.34(18) . . ?

C5A N1A Ag 112.65(19) . . ?

C9A N2A C11A 115.6(3) . . ?

C6A C1A C8A 117.7(2) . . ?

C6A C1A C2A 120.1(3) . . ?

C8A C1A C2A 122.2(3) . . ?

C3A C2A C1A 176.0(3) . . ?

C2A C3A C4A 176.3(3) . . ?

C10A C4A C12A 117.4(2) . . ?

C10A C4A C3A 119.1(3) . . ?

C12A C4A C3A 123.6(2) . . ?

N1A C5A C6A 123.6(3) . . ?

C5A C6A C1A 119.3(3) . . ?

N1A C7A C8A 123.6(3) . . ?

C7A C8A C1A 118.8(3) . . ?

N2A C9A C10A 125.0(3) . . ?

C9A C10A C4A 119.2(3) . . ?

N2A C11A C12A 124.2(3) . . ?

C11A C12A C4A 118.6(3) . . ?

F2 B F3 115.7(5) . . ?

F4B B F2B 112.5(6) . . ?

F2 B F1 108.9(4) . . ?

F3 B F1 113.4(4) . . ?

F4B B F1 116.2(5) . . ?

F2B B F1 108.3(5) . . ?

F4B B F3B 106.8(5) . . ?

F2B B F3B 104.7(5) . . ?

F1 B F3B 107.5(5) . . ?

F2 B F4 105.2(5) . . ?

F3 B F4 108.3(5) . . ?

F1 B F4 104.3(4) . . ?



_diffrn_measured_fraction_theta_max    0.974

_diffrn_reflns_theta_full              30.52

_diffrn_measured_fraction_theta_full   0.974

_refine_diff_density_max    0.683

_refine_diff_density_min   -0.666

_refine_diff_density_rms    0.063


# * END