Supplementary Material (ESI) for Chemical Communications
This journal is (c) The Royal Society of Chemistry 2010
data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Chun-ying Duan'
_publ_contact_author_email       DUANCY@NJU.EDU.CN

_publ_section_title              
;
A New Chiral N-heterocyclic Carbene Silver(I)
Cylinder: Synthesis, Crystal Structure and Catalytic Properties
;
loop_
_publ_author_name
'Chun-ying Duan.'
'Cheng He.'
'Dehui Wang.'
'Pengyan Wu.'
'Bingguang Zhang.'

# Attachment 'AG1.cif'

data_ag1
_database_code_depnum_ccdc_archive 'CCDC 761389'
#TrackingRef 'AG1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H118 Ag3 B3 Cl4 F12 N12 O3'
_chemical_formula_weight         2165.82

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)

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

_cell_length_a                   14.5393(3)
_cell_length_b                   14.5393(3)
_cell_length_c                   27.7615(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5082.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2220
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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_reflns_number            26297
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1980
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5879
_reflns_number_gt                2506
_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 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^)+(0.0650P)^2^+0.0000P] 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    'riding mode'
_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   0.32(7)
_refine_ls_number_reflns         5879
_refine_ls_number_parameters     407
_refine_ls_number_restraints     509
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2141
_refine_ls_wR_factor_gt          0.1978
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_restrained_S_all      0.884
_refine_ls_shift/su_max          0.002
_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
Ag1 Ag 0.01447(5) 0.32927(5) 0.32006(8) 0.0655(2) Uani 1 1 d . . .
N1 N -0.0416(4) 0.3553(6) 0.21278(18) 0.070(3) Uani 1 1 d D . .
N2 N 0.0809(4) 0.3060(5) 0.21861(17) 0.075(3) Uani 1 1 d D . .
N3 N 0.0550(5) 0.2776(5) 0.42736(19) 0.068(3) Uani 1 1 d DU . .
N4 N -0.0207(5) 0.3784(5) 0.42368(18) 0.064(3) Uani 1 1 d D . .
C1 C 0.0085(4) 0.3217(6) 0.2453(2) 0.041(3) Uani 1 1 d DU . .
C2 C 0.0035(5) 0.3654(6) 0.1663(2) 0.059(3) Uani 1 1 d DU . .
H2A H 0.0605 0.4393 0.1627 0.071 Uiso 1 1 calc R . .
C3 C -0.0701(6) 0.3396(8) 0.1233(2) 0.079(3) Uani 1 1 d DU . .
H3A H -0.1301 0.2684 0.1271 0.095 Uiso 1 1 calc R . .
H3B H -0.0973 0.3885 0.1228 0.095 Uiso 1 1 calc R . .
C4 C -0.0167(6) 0.3464(7) 0.0757(3) 0.094(4) Uani 1 1 d DU . .
H4A H -0.0701 0.3089 0.0512 0.112 Uiso 1 1 calc R . .
H4B H 0.0255 0.4201 0.0660 0.112 Uiso 1 1 calc R . .
C5 C 0.0530(6) 0.2988(7) 0.0801(3) 0.069(3) Uani 1 1 d DU . .
H5A H 0.1007 0.3229 0.0527 0.083 Uiso 1 1 calc R . .
H5B H 0.0080 0.2225 0.0768 0.083 Uiso 1 1 calc R . .
C6 C 0.1217(6) 0.3192(8) 0.1259(2) 0.078(3) Uani 1 1 d DU . .
H6A H 0.1520 0.2730 0.1259 0.094 Uiso 1 1 calc R . .
H6B H 0.1795 0.3922 0.1262 0.094 Uiso 1 1 calc R . .
C7 C 0.0545(6) 0.2983(7) 0.1695(2) 0.073(3) Uani 1 1 d DU . .
H7A H -0.0041 0.2253 0.1654 0.088 Uiso 1 1 calc R . .
C8 C 0.1308(6) 0.2525(7) 0.2356(3) 0.066(3) Uani 1 1 d DU . .
H8A H 0.1036 0.1858 0.2184 0.079 Uiso 1 1 calc R . .
H8B H 0.1140 0.2363 0.2694 0.079 Uiso 1 1 calc R . .
C9 C 0.2532(4) 0.3177(5) 0.2295(3) 0.041(2) Uani 1 1 d DU . .
C10 C 0.3092(5) 0.2724(7) 0.2115(4) 0.084(4) Uani 1 1 d DU . .
H10A H 0.2743 0.2012 0.2026 0.101 Uiso 1 1 calc R . .
C11 C 0.4169(5) 0.3334(5) 0.2068(3) 0.052(3) Uani 1 1 d D . .
H11A H 0.4539 0.3072 0.1897 0.063 Uiso 1 1 calc R . .
C12 C 0.4714(5) 0.4327(5) 0.2269(3) 0.047(3) Uani 1 1 d D . .
C13 C 0.4109(5) 0.4770(5) 0.2451(3) 0.057(3) Uani 1 1 d D . .
H13A H 0.4447 0.5481 0.2540 0.069 Uiso 1 1 calc R . .
C14 C 0.3009(5) 0.4146(6) 0.2495(4) 0.075(3) Uani 1 1 d DU . .
H14A H 0.2619 0.4394 0.2659 0.090 Uiso 1 1 calc R . .
C15 C 0.5963(7) 0.4965(8) 0.2292(4) 0.094(4) Uani 1 1 d D . .
H15A H 0.6179 0.4968 0.2623 0.113 Uiso 1 1 calc R . .
H15B H 0.6231 0.4591 0.2101 0.113 Uiso 1 1 calc R . .
C16 C 0.0313(6) 0.3382(6) 0.3960(2) 0.066(4) Uani 1 1 d DU . .
C17 C 0.0639(6) 0.3217(6) 0.47397(19) 0.064(3) Uani 1 1 d DU . .
H17A H 0.1313 0.3890 0.4750 0.077 Uiso 1 1 calc R . .
C18 C 0.0603(7) 0.2580(6) 0.5179(2) 0.065(3) Uani 1 1 d DU . .
H18A H 0.1110 0.2336 0.5148 0.078 Uiso 1 1 calc R . .
H18B H -0.0101 0.1969 0.5220 0.078 Uiso 1 1 calc R . .
C19 C 0.0890(7) 0.3347(7) 0.5607(3) 0.094(3) Uani 1 1 d DU . .
H19A H 0.0825 0.2979 0.5908 0.113 Uiso 1 1 calc R . .
H19B H 0.1614 0.3929 0.5577 0.113 Uiso 1 1 calc R . .
C20 C 0.0128(7) 0.3755(8) 0.5596(3) 0.070(3) Uani 1 1 d DU . .
H20A H 0.0350 0.4291 0.5845 0.083 Uiso 1 1 calc R . .
H20B H -0.0558 0.3171 0.5693 0.083 Uiso 1 1 calc R . .
C21 C -0.0059(8) 0.4226(7) 0.5144(2) 0.079(3) Uani 1 1 d DU . .
H21A H 0.0552 0.4920 0.5081 0.095 Uiso 1 1 calc R . .
H21B H -0.0676 0.4309 0.5186 0.095 Uiso 1 1 calc R . .
C22 C -0.0236(6) 0.3481(6) 0.4723(2) 0.071(3) Uani 1 1 d DU . .
H22A H -0.0910 0.2823 0.4777 0.086 Uiso 1 1 calc R . .
C23 C -0.0770(7) 0.4302(6) 0.4071(3) 0.061(3) Uani 1 1 d DU . .
H23A H -0.1416 0.4025 0.4260 0.073 Uiso 1 1 calc R . .
H23B H -0.0985 0.4075 0.3741 0.073 Uiso 1 1 calc R . .
C24 C -0.0232(6) 0.5536(6) 0.4079(4) 0.093(3) Uani 1 1 d DU . .
C25 C 0.0774(7) 0.6162(6) 0.3885(5) 0.116(4) Uani 1 1 d DU . .
H25A H 0.1117 0.5844 0.3735 0.139 Uiso 1 1 calc R . .
C26 C 0.1264(7) 0.7249(6) 0.3913(4) 0.109(4) Uani 1 1 d DU . .
H26A H 0.1954 0.7665 0.3800 0.130 Uiso 1 1 calc R . .
C27 C 0.0742(6) 0.7718(6) 0.4108(4) 0.091(3) Uani 1 1 d DU . .
C28 C -0.0196(6) 0.7113(6) 0.4352(4) 0.079(3) Uani 1 1 d DU . .
H28A H -0.0470 0.7433 0.4552 0.095 Uiso 1 1 calc R . .
C29 C -0.0719(7) 0.6033(6) 0.4297(4) 0.100(4) Uani 1 1 d DU . .
H29A H -0.1412 0.5628 0.4409 0.121 Uiso 1 1 calc R . .
C30 C 0.1206(7) 0.8916(7) 0.4075(4) 0.074(3) Uani 1 1 d DU . .
H30A H 0.1236 0.9120 0.3740 0.089 Uiso 1 1 calc R . .
H30B H 0.0750 0.9116 0.4245 0.089 Uiso 1 1 calc R . .
Cl1 Cl -0.4610(3) 0.2956(3) 0.3197(3) 0.0819(14) Uani 0.50 1 d PDU . .
C31 C -0.3333 0.3333 0.3355(5) 0.034(5) Uani 0.75 3 d SPDU . .
B2 B -0.3333 0.3333 0.5021(3) 0.081(7) Uani 1 3 d SDU . .
F3 F -0.2855(5) 0.2768(5) 0.5151(3) 0.143(3) Uani 1 1 d DU . .
F4 F -0.3333 0.3333 0.4529(3) 0.121(5) Uani 1 3 d SDU . .
C32 C 0.0000 0.0000 0.2950(6) 0.065(7) Uani 0.75 3 d SPD . .
O2W O -0.2737(16) 0.0188(16) 0.3091(10) 0.101(8) Uiso 0.33 1 d P . .
Cl2 Cl -0.0727(4) 0.0589(4) 0.3141(2) 0.0899(19) Uani 0.50 1 d PD . .
O1W O -0.3435(12) -0.5843(14) -0.0182(7) 0.111(6) Uiso 0.50 1 d PU A 1
F5 F 0.0347(10) 1.1047(5) 0.6485(4) 0.094(4) Uiso 0.50 1 d PDU B 2
B3 B 0.0000 1.0000 0.6387(3) 0.072(9) Uiso 0.50 3 d SPDU . 2
F6 F 0.0000 1.0000 0.5897(4) 0.137(9) Uiso 0.50 3 d SPDU C 2
B3' B 0.0000 1.0000 0.6345(3) 0.072(9) Uiso 0.50 3 d SPDU . 3
F6' F 0.0000 1.0000 0.6835(4) 0.145(9) Uiso 0.50 3 d SPDU D 3
F5' F 0.0260(10) 1.0998(6) 0.6203(6) 0.113(5) Uiso 0.50 1 d PDU E 3
O5W O -0.448(4) -0.699(4) -0.0544(19) 0.119(13) Uiso 0.17 1 d PU F 3
Cl3 Cl -0.3622(8) 0.4228(8) 0.6317(5) 0.132(4) Uiso 0.33 1 d PDU . .
C33 C -0.3333 0.3333 0.6579(10) 0.18(2) Uiso 0.50 3 d SPDU . .
B1 B 0.3333 0.6667 0.3049(3) 0.084(6) Uani 1 3 d SDU . .
F1 F 0.4244(3) 0.6736(4) 0.3192(3) 0.0872(17) Uani 1 1 d D . .
F2 F 0.3333 0.6667 0.2560(2) 0.068(3) Uani 1 3 d SD . .

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
Ag1 0.0782(4) 0.0828(4) 0.0319(3) -0.0105(5) -0.0047(7) 0.0376(3)
N1 0.078(5) 0.098(6) 0.039(5) 0.004(4) 0.025(4) 0.048(5)
N2 0.114(6) 0.095(5) 0.036(5) -0.043(4) -0.011(4) 0.068(5)
N3 0.063(4) 0.075(5) 0.049(5) -0.008(4) 0.012(4) 0.021(4)
N4 0.066(5) 0.099(6) 0.029(5) 0.005(4) 0.018(4) 0.041(5)
C1 0.020(4) 0.054(5) 0.030(4) -0.024(4) 0.002(3) 0.004(3)
C2 0.076(4) 0.050(4) 0.040(4) 0.004(4) 0.003(4) 0.022(3)
C3 0.074(5) 0.096(5) 0.054(5) 0.008(4) 0.002(4) 0.034(4)
C4 0.100(5) 0.091(5) 0.051(5) 0.012(4) 0.002(4) 0.018(4)
C5 0.064(5) 0.097(5) 0.035(5) 0.001(4) 0.015(4) 0.032(4)
C6 0.080(5) 0.082(5) 0.052(5) -0.008(5) -0.010(5) 0.024(5)
C7 0.078(4) 0.075(4) 0.059(5) -0.001(4) -0.008(4) 0.032(4)
C8 0.093(6) 0.065(5) 0.058(6) -0.016(5) -0.033(5) 0.054(5)
C9 0.039(4) 0.058(4) 0.029(4) 0.009(3) -0.013(3) 0.026(3)
C10 0.082(6) 0.086(6) 0.076(6) -0.001(5) -0.021(5) 0.035(5)
C11 0.074(5) 0.074(6) 0.035(5) 0.003(4) 0.009(4) 0.056(4)
C12 0.045(5) 0.067(6) 0.028(5) 0.017(4) 0.019(4) 0.027(4)
C13 0.052(5) 0.040(5) 0.075(7) -0.001(5) 0.016(5) 0.019(4)
C14 0.071(5) 0.086(6) 0.073(6) 0.012(5) 0.008(5) 0.043(4)
C15 0.138(8) 0.130(9) 0.039(6) -0.002(6) 0.033(6) 0.087(7)
C16 0.060(5) 0.052(5) 0.063(6) -0.007(5) 0.010(5) 0.012(4)
C17 0.077(5) 0.091(5) 0.033(4) -0.007(4) 0.001(4) 0.049(4)
C18 0.070(4) 0.098(5) 0.048(5) 0.005(4) 0.009(4) 0.058(4)
C19 0.096(5) 0.102(5) 0.061(5) 0.001(4) -0.001(5) 0.032(4)
C20 0.090(5) 0.065(4) 0.033(4) -0.001(4) 0.003(4) 0.023(4)
C21 0.093(6) 0.086(6) 0.033(5) -0.011(4) 0.004(5) 0.025(5)
C22 0.081(5) 0.091(6) 0.035(5) 0.002(5) 0.012(5) 0.038(5)
C23 0.056(5) 0.071(5) 0.045(5) -0.012(4) 0.012(4) 0.025(4)
C24 0.103(6) 0.124(6) 0.057(5) 0.002(5) 0.031(5) 0.061(5)
C25 0.103(6) 0.142(7) 0.072(6) 0.005(6) 0.036(5) 0.038(6)
C26 0.103(6) 0.128(6) 0.089(6) 0.005(6) 0.042(5) 0.053(5)
C27 0.107(6) 0.106(6) 0.068(6) 0.002(5) 0.025(5) 0.060(5)
C28 0.089(5) 0.110(5) 0.064(6) 0.012(5) 0.035(5) 0.070(4)
C29 0.109(6) 0.125(6) 0.076(6) 0.000(6) 0.036(5) 0.065(5)
C30 0.078(6) 0.075(6) 0.067(6) 0.011(5) 0.021(5) 0.036(4)
Cl1 0.118(3) 0.066(2) 0.070(3) 0.008(4) 0.004(5) 0.051(2)
C31 0.030(6) 0.030(6) 0.041(12) 0.000 0.000 0.015(3)
B2 0.069(8) 0.069(8) 0.104(15) 0.000 0.000 0.034(4)
F3 0.143(5) 0.159(6) 0.138(6) 0.031(5) -0.020(5) 0.085(5)
F4 0.149(7) 0.149(7) 0.065(8) 0.000 0.000 0.075(3)
C32 0.075(10) 0.075(10) 0.044(12) 0.000 0.000 0.038(5)
Cl2 0.105(3) 0.072(3) 0.088(4) 0.002(4) -0.038(4) 0.041(2)
B1 0.086(6) 0.086(6) 0.081(10) 0.000 0.000 0.043(3)
F1 0.061(3) 0.116(4) 0.065(3) 0.032(5) 0.012(5) 0.029(3)
F2 0.075(4) 0.075(4) 0.053(6) 0.000 0.000 0.038(2)

_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
Ag1 C1 2.078(6) . ?
Ag1 C16 2.118(7) . ?
N1 C1 1.392(6) . ?
N1 C15 1.420(10) 3_565 ?
N1 C2 1.422(6) . ?
N2 C8 1.385(10) . ?
N2 C1 1.396(6) . ?
N2 C7 1.406(6) . ?
N3 C30 1.400(10) 2_665 ?
N3 C16 1.399(7) . ?
N3 C17 1.421(6) . ?
N4 C16 1.395(7) . ?
N4 C22 1.414(6) . ?
N4 C23 1.437(10) . ?
C2 C7 1.494(8) . ?
C2 C3 1.519(8) . ?
C3 C4 1.510(8) . ?
C4 C5 1.490(9) . ?
C5 C6 1.552(8) . ?
C6 C7 1.488(7) . ?
C8 C9 1.551(9) . ?
C9 C14 1.341(8) . ?
C9 C10 1.373(8) . ?
C10 C11 1.367(7) . ?
C11 C12 1.372(7) . ?
C12 C13 1.417(8) . ?
C12 C15 1.574(10) . ?
C13 C14 1.394(7) . ?
C15 N1 1.420(10) 2_665 ?
C17 C22 1.501(8) . ?
C17 C18 1.516(8) . ?
C18 C19 1.538(8) . ?
C19 C20 1.496(9) . ?
C20 C21 1.516(8) . ?
C21 C22 1.526(8) . ?
C23 C24 1.559(9) . ?
C24 C29 1.379(8) . ?
C24 C25 1.388(8) . ?
C25 C26 1.373(8) . ?
C26 C27 1.361(8) . ?
C27 C28 1.376(8) . ?
C27 C30 1.524(10) . ?
C28 C29 1.369(8) . ?
C30 N3 1.400(10) 3_565 ?
Cl1 C31 1.709(6) . ?
C31 Cl1 1.709(6) 2_565 ?
C31 Cl1 1.709(6) 3_455 ?
B2 F4 1.363(7) . ?
B2 F3 1.364(6) . ?
B2 F3 1.364(6) 2_565 ?
B2 F3 1.364(6) 3_455 ?
C32 Cl2 1.742(7) . ?
C32 Cl2 1.742(7) 3 ?
C32 Cl2 1.742(7) 2 ?
F5 B3 1.370(6) . ?
B3 F6 1.360(8) . ?
B3 F5 1.370(6) 2_675 ?
B3 F5 1.370(6) 3_465 ?
B3' F6' 1.361(8) . ?
B3' F5' 1.362(7) 2_675 ?
B3' F5' 1.362(7) 3_465 ?
B3' F5' 1.362(7) . ?
Cl3 C33 1.716(9) . ?
C33 Cl3 1.716(9) 3_455 ?
C33 Cl3 1.716(9) 2_565 ?
B1 F1 1.337(4) 2_665 ?
B1 F1 1.337(4) 3_565 ?
B1 F1 1.337(4) . ?
B1 F2 1.358(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
C1 Ag1 C16 176.0(2) . . ?
C1 N1 C15 120.7(6) . 3_565 ?
C1 N1 C2 109.3(5) . . ?
C15 N1 C2 126.8(7) 3_565 . ?
C8 N2 C1 124.1(6) . . ?
C8 N2 C7 119.0(7) . . ?
C1 N2 C7 109.2(5) . . ?
C30 N3 C16 116.5(6) 2_665 . ?
C30 N3 C17 129.7(7) 2_665 . ?
C16 N3 C17 106.2(5) . . ?
C16 N4 C22 109.5(5) . . ?
C16 N4 C23 127.8(6) . . ?
C22 N4 C23 122.2(6) . . ?
N1 C1 N2 106.4(5) . . ?
N1 C1 Ag1 130.1(4) . . ?
N2 C1 Ag1 121.6(4) . . ?
N1 C2 C7 103.4(5) . . ?
N1 C2 C3 117.2(6) . . ?
C7 C2 C3 113.8(7) . . ?
C4 C3 C2 113.2(7) . . ?
C5 C4 C3 110.2(8) . . ?
C4 C5 C6 120.1(8) . . ?
C7 C6 C5 109.4(6) . . ?
N2 C7 C6 130.3(6) . . ?
N2 C7 C2 102.2(5) . . ?
C6 C7 C2 107.9(7) . . ?
N2 C8 C9 112.5(7) . . ?
C14 C9 C10 122.4(6) . . ?
C14 C9 C8 115.4(7) . . ?
C10 C9 C8 121.4(6) . . ?
C11 C10 C9 119.1(7) . . ?
C10 C11 C12 121.0(7) . . ?
C11 C12 C13 117.5(6) . . ?
C11 C12 C15 121.6(7) . . ?
C13 C12 C15 120.9(6) . . ?
C14 C13 C12 120.4(6) . . ?
C9 C14 C13 118.0(7) . . ?
N1 C15 C12 115.2(8) 2_665 . ?
N4 C16 N3 106.0(5) . . ?
N4 C16 Ag1 120.3(5) . . ?
N3 C16 Ag1 129.6(5) . . ?
N3 C17 C22 100.9(5) . . ?
N3 C17 C18 119.3(7) . . ?
C22 C17 C18 113.9(6) . . ?
C17 C18 C19 105.4(7) . . ?
C20 C19 C18 106.5(8) . . ?
C19 C20 C21 122.1(9) . . ?
C20 C21 C22 108.5(7) . . ?
N4 C22 C17 102.2(5) . . ?
N4 C22 C21 122.8(7) . . ?
C17 C22 C21 107.1(7) . . ?
N4 C23 C24 120.6(7) . . ?
C29 C24 C25 118.5(7) . . ?
C29 C24 C23 121.0(7) . . ?
C25 C24 C23 120.5(7) . . ?
C26 C25 C24 120.1(8) . . ?
C27 C26 C25 120.1(7) . . ?
C26 C27 C28 119.9(8) . . ?
C26 C27 C30 120.7(7) . . ?
C28 C27 C30 119.4(8) . . ?
C29 C28 C27 118.8(8) . . ?
C28 C29 C24 120.9(8) . . ?
N3 C30 C27 110.6(8) 3_565 . ?
Cl1 C31 Cl1 113.7(4) 2_565 3_455 ?
Cl1 C31 Cl1 113.7(4) 2_565 . ?
Cl1 C31 Cl1 113.7(4) 3_455 . ?
F4 B2 F3 105.4(5) . . ?
F4 B2 F3 105.4(5) . 2_565 ?
F3 B2 F3 113.2(4) . 2_565 ?
F4 B2 F3 105.4(5) . 3_455 ?
F3 B2 F3 113.2(4) . 3_455 ?
F3 B2 F3 113.2(4) 2_565 3_455 ?
Cl2 C32 Cl2 111.2(5) . 3 ?
Cl2 C32 Cl2 111.2(5) . 2 ?
Cl2 C32 Cl2 111.2(5) 3 2 ?
F6 B3 F5 101.4(6) . . ?
F6 B3 F5 101.4(6) . 2_675 ?
F5 B3 F5 116.2(4) . 2_675 ?
F6 B3 F5 101.4(6) . 3_465 ?
F5 B3 F5 116.2(4) . 3_465 ?
F5 B3 F5 116.2(4) 2_675 3_465 ?
F6' B3' F5' 106.8(8) . 2_675 ?
F6' B3' F5' 106.8(7) . 3_465 ?
F5' B3' F5' 112.0(7) 2_675 3_465 ?
F6' B3' F5' 106.8(8) . . ?
F5' B3' F5' 112.0(7) 2_675 . ?
F5' B3' F5' 112.0(7) 3_465 . ?
Cl3 C33 Cl3 103.2(12) 3_455 2_565 ?
Cl3 C33 Cl3 103.2(12) 3_455 . ?
Cl3 C33 Cl3 103.2(12) 2_565 . ?
F1 B1 F1 111.6(4) 2_665 3_565 ?
F1 B1 F1 111.6(4) 2_665 . ?
F1 B1 F1 111.6(4) 3_565 . ?
F1 B1 F2 107.2(4) 2_665 . ?
F1 B1 F2 107.2(4) 3_565 . ?
F1 B1 F2 107.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.101

# Attachment 'L.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 761390'
#TrackingRef 'L.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H62 B3 F12 N7 O'
_chemical_formula_weight         1001.47

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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)

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

_cell_length_a                   17.0096(4)
_cell_length_b                   17.0096(4)
_cell_length_c                   11.8953(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2980.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2.20
_cell_measurement_theta_min      21.35
_cell_measurement_theta_max      3455

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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_reflns_number            16113
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3428
_reflns_number_gt                2736
_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 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^)+(0.1840P)^2^+0.3744P] 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    'riding mode'
_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   -0.3(19)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         3428
_refine_ls_number_parameters     211
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2399
_refine_ls_wR_factor_gt          0.2186
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.998
_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
N2 N -0.6307(2) -0.7500(2) -0.9366(3) 0.0447(7) Uani 1 1 d . . .
N1 N -0.6487(2) -0.8871(2) -0.9261(3) 0.0458(7) Uani 1 1 d . . .
C14 C -0.5634(2) -0.5876(2) -0.9799(4) 0.0426(8) Uani 1 1 d . . .
C13 C -0.6502(2) -0.6800(2) -0.9769(4) 0.0482(8) Uani 1 1 d . . .
H13A H -0.6941 -0.6771 -0.9276 0.058 Uiso 1 1 calc R . .
H13B H -0.6762 -0.6956 -1.0517 0.058 Uiso 1 1 calc R . .
C12 C -0.6113(3) -0.7610(3) -0.8179(3) 0.0468(9) Uani 1 1 d . . .
H12A H -0.6686 -0.7860 -0.7763 0.056 Uiso 1 1 calc R . .
C11 C -0.5889(3) -0.8360(2) -0.8305(3) 0.0434(8) Uani 1 1 d . . .
H11A H -0.5259 -0.8084 -0.8565 0.052 Uiso 1 1 calc R . .
C10 C -0.5770(2) -0.9776(2) -0.9748(3) 0.0419(8) Uani 1 1 d . . .
C9 C -0.5638(3) -1.0366(2) -0.9079(3) 0.0482(9) Uani 1 1 d . . .
H9A H -0.6100 -1.0768 -0.8606 0.058 Uiso 1 1 calc R . .
C8 C -0.6614(2) -0.8289(2) -0.9857(4) 0.0434(8) Uani 1 1 d . . .
H8A H -0.6894 -0.8427 -1.0557 0.052 Uiso 1 1 calc R . .
C7 C -0.6646(2) -0.9750(2) -0.9673(4) 0.0493(9) Uani 1 1 d . . .
H7A H -0.6926 -0.9865 -1.0411 0.059 Uiso 1 1 calc R . .
H7B H -0.7063 -1.0226 -0.9171 0.059 Uiso 1 1 calc R . .
C6 C -0.4927(3) -0.5731(3) -1.0489(3) 0.0502(9) Uani 1 1 d . . .
H6A H -0.4993 -0.6191 -1.0972 0.060 Uiso 1 1 calc R . .
C5 C -0.5545(3) -0.5180(3) -0.9110(3) 0.0462(9) Uani 1 1 d . . .
H5A H -0.6031 -0.5259 -0.8668 0.055 Uiso 1 1 calc R . .
C4 C -0.5364(4) -0.7223(3) -0.6362(4) 0.0606(12) Uani 1 1 d . . .
H4A H -0.5918 -0.7387 -0.5953 0.073 Uiso 1 1 calc R . .
H4B H -0.4862 -0.6757 -0.5932 0.073 Uiso 1 1 calc R . .
C3 C -0.5401(3) -0.6829(3) -0.7501(4) 0.0541(10) Uani 1 1 d . . .
H3A H -0.5565 -0.6362 -0.7409 0.065 Uiso 1 1 calc R . .
H3B H -0.4816 -0.6565 -0.7874 0.065 Uiso 1 1 calc R . .
C2 C -0.5084(3) -0.9204(3) -1.0481(3) 0.0502(9) Uani 1 1 d . . .
H2A H -0.5175 -0.8828 -1.0966 0.060 Uiso 1 1 calc R . .
C1 C -0.5247(4) -0.8066(3) -0.6447(4) 0.0619(11) Uani 1 1 d . . .
H1A H -0.4647 -0.7880 -0.6737 0.074 Uiso 1 1 calc R . .
H1B H -0.5288 -0.8311 -0.5699 0.074 Uiso 1 1 calc R . .
C15 C -0.5950(3) -0.8807(3) -0.7196(4) 0.0588(11) Uani 1 1 d . . .
H15A H -0.5816 -0.9296 -0.7285 0.071 Uiso 1 1 calc R . .
H15B H -0.6553 -0.9054 -0.6878 0.071 Uiso 1 1 calc R . .
F4 F -0.6589(3) -0.9016(3) -0.2343(3) 0.1040(12) Uani 1 1 d . . .
F3 F -0.6165(4) -0.8132(3) -0.3860(3) 0.1292(17) Uani 1 1 d . . .
F2 F -0.6632(5) -0.7726(4) -0.2356(3) 0.144(2) Uani 1 1 d . . .
B1 B -0.6180(6) -0.8141(5) -0.2730(5) 0.0761(18) Uani 1 1 d . . .
F1 F -0.5341(5) -0.7687(4) -0.2262(7) 0.180(3) Uani 1 1 d . . .
C21 C -0.3333 -0.6667 -0.996(8) 0.22(5) Uani 1 3 d S . .
C20 C -0.3333 -0.6667 -1.117(3) 0.165(13) Uani 1 3 d S . .
N10 N -0.3333 -0.6667 -0.905(5) 0.19(2) Uani 1 3 d S . .
O1W O -0.3333 -0.6667 -0.411(4) 0.34(2) Uani 1 3 d S . .

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
N2 0.0509(17) 0.0401(16) 0.0445(17) 0.0052(13) -0.0011(13) 0.0237(14)
N1 0.0424(15) 0.0391(15) 0.0525(18) 0.0042(14) 0.0023(14) 0.0179(12)
C14 0.0445(18) 0.0415(17) 0.0494(19) 0.0052(16) -0.0036(17) 0.0273(15)
C13 0.0472(19) 0.048(2) 0.056(2) 0.0070(19) -0.0010(19) 0.0288(16)
C12 0.053(2) 0.045(2) 0.047(2) 0.0060(16) 0.0071(16) 0.0283(18)
C11 0.0460(19) 0.0394(18) 0.046(2) 0.0039(15) 0.0022(16) 0.0222(16)
C10 0.0417(18) 0.0330(16) 0.0476(19) -0.0059(15) -0.0062(16) 0.0161(14)
C9 0.0443(19) 0.0338(17) 0.056(2) 0.0039(16) 0.0023(17) 0.0116(15)
C8 0.0413(18) 0.0406(18) 0.047(2) 0.0038(17) 0.0015(16) 0.0195(15)
C7 0.050(2) 0.0382(18) 0.059(2) 0.0011(17) -0.0004(18) 0.0215(16)
C6 0.058(2) 0.049(2) 0.049(2) -0.0031(17) -0.0008(18) 0.0309(19)
C5 0.0452(19) 0.052(2) 0.052(2) 0.0058(18) 0.0072(16) 0.0325(17)
C4 0.091(3) 0.064(3) 0.040(2) -0.0010(18) 0.000(2) 0.048(3)
C3 0.064(2) 0.050(2) 0.052(2) -0.0025(18) -0.005(2) 0.0310(19)
C2 0.057(2) 0.046(2) 0.048(2) 0.0032(17) -0.0041(17) 0.0260(18)
C1 0.092(3) 0.066(3) 0.041(2) 0.0029(19) -0.004(2) 0.049(3)
C15 0.082(3) 0.055(2) 0.048(2) 0.0085(18) 0.006(2) 0.041(2)
F4 0.171(3) 0.093(2) 0.071(2) 0.0159(18) 0.008(2) 0.083(2)
F3 0.252(5) 0.121(3) 0.068(2) 0.022(2) 0.036(3) 0.133(4)
F2 0.289(6) 0.168(4) 0.069(2) 0.010(3) 0.022(3) 0.186(5)
B1 0.118(5) 0.077(4) 0.057(4) 0.000(3) -0.008(3) 0.067(4)
F1 0.190(5) 0.129(4) 0.209(7) -0.002(4) -0.059(6) 0.070(4)
C21 0.049(7) 0.049(7) 0.56(15) 0.000 0.000 0.025(3)
C20 0.112(12) 0.112(12) 0.27(3) 0.000 0.000 0.056(6)
N10 0.082(9) 0.082(9) 0.42(6) 0.000 0.000 0.041(5)
O1W 0.243(14) 0.243(14) 0.52(7) 0.000 0.000 0.122(7)

_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
N2 C8 1.310(5) . ?
N2 C13 1.466(5) . ?
N2 C12 1.484(5) . ?
N1 C8 1.320(5) . ?
N1 C7 1.463(5) . ?
N1 C11 1.483(5) . ?
C14 C6 1.372(6) . ?
C14 C5 1.386(5) . ?
C14 C13 1.526(5) . ?
C12 C3 1.507(6) . ?
C12 C11 1.510(5) . ?
C11 C15 1.500(5) . ?
C10 C9 1.385(5) . ?
C10 C2 1.390(6) . ?
C10 C7 1.515(5) . ?
C9 C5 1.390(6) 2_445 ?
C6 C2 1.380(6) 3_545 ?
C5 C9 1.390(6) 3_545 ?
C4 C3 1.528(6) . ?
C4 C1 1.545(6) . ?
C2 C6 1.380(6) 2_445 ?
C1 C15 1.519(7) . ?
F4 B1 1.370(8) . ?
F3 B1 1.345(8) . ?
F2 B1 1.352(7) . ?
B1 F1 1.356(10) . ?
C21 N10 1.09(11) . ?
C21 C20 1.43(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
C8 N2 C13 123.4(3) . . ?
C8 N2 C12 107.1(3) . . ?
C13 N2 C12 124.7(3) . . ?
C8 N1 C7 124.7(4) . . ?
C8 N1 C11 107.0(3) . . ?
C7 N1 C11 125.4(3) . . ?
C6 C14 C5 119.3(3) . . ?
C6 C14 C13 120.6(3) . . ?
C5 C14 C13 120.1(4) . . ?
N2 C13 C14 110.4(3) . . ?
N2 C12 C3 121.9(3) . . ?
N2 C12 C11 100.3(3) . . ?
C3 C12 C11 111.5(3) . . ?
N1 C11 C15 121.6(3) . . ?
N1 C11 C12 100.6(3) . . ?
C15 C11 C12 111.0(3) . . ?
C9 C10 C2 118.9(3) . . ?
C9 C10 C7 120.4(4) . . ?
C2 C10 C7 120.7(3) . . ?
C10 C9 C5 120.6(3) . 2_445 ?
N2 C8 N1 113.5(4) . . ?
N1 C7 C10 111.5(3) . . ?
C14 C6 C2 121.2(4) . 3_545 ?
C14 C5 C9 119.9(3) . 3_545 ?
C3 C4 C1 113.7(3) . . ?
C12 C3 C4 106.2(3) . . ?
C6 C2 C10 120.0(3) 2_445 . ?
C15 C1 C4 113.4(4) . . ?
C11 C15 C1 105.6(3) . . ?
F3 B1 F2 109.7(5) . . ?
F3 B1 F1 113.2(7) . . ?
F2 B1 F1 106.2(6) . . ?
F3 B1 F4 110.1(5) . . ?
F2 B1 F4 110.1(6) . . ?
F1 B1 F4 107.3(5) . . ?
N10 C21 C20 180.00(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.111