# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C:

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Acetone Solvate (2)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 Ag2 N8, 2(B F4), 2(C3 H6 O)'
_chemical_formula_sum            'C38 H48 Ag2 B2 F8 N8 O2'
_chemical_formula_weight         1038.20

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'
O O 0.0106 0.0060 '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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.1272(12)
_cell_length_b                   12.249(2)
_cell_length_c                   12.943(2)
_cell_angle_alpha                71.973(2)
_cell_angle_beta                 89.308(2)
_cell_angle_gamma                89.483(2)
_cell_volume                     1074.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.53

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8521
_exptl_absorpt_correction_T_max  0.9092
_exptl_absorpt_process_details   'Symmetry-related measurements'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ andω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13534
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.53
_reflns_number_total             4907
_reflns_number_gt                4733
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour,2001;Atwood & Barbour,2003)'
_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)+(0.0125P)²+2.3107P] 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         4907
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_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
Ag1 Ag -0.01410(3) 0.322789(16) 0.308699(15) 0.01605(7) Uani 1 1 d . . .
N4 N 0.0911(3) 0.54028(17) 0.82917(16) 0.0145(4) Uani 1 1 d . . .
N1 N 0.0744(3) 0.19147(18) 0.44809(17) 0.0154(4) Uani 1 1 d . . .
C11 C 0.2762(4) 0.4115(2) 0.9437(2) 0.0192(5) Uani 1 1 d . . .
H11 H 0.3822 0.3735 0.9830 0.023 Uiso 1 1 calc R . .
C4 C 0.2557(4) 0.0649(2) 0.5663(2) 0.0180(5) Uani 1 1 d . . .
H4 H 0.3606 0.0204 0.6003 0.022 Uiso 1 1 calc R . .
N2 N 0.0746(3) 0.05917(18) 0.60708(17) 0.0146(4) Uani 1 1 d . . .
C3 C 0.2534(4) 0.1473(2) 0.4677(2) 0.0182(5) Uani 1 1 d . . .
H3 H 0.3582 0.1705 0.4202 0.022 Uiso 1 1 calc R . .
C12 C 0.2732(4) 0.5161(2) 0.8663(2) 0.0183(5) Uani 1 1 d . . .
H12 H 0.3785 0.5645 0.8418 0.022 Uiso 1 1 calc R . .
N3 N 0.0938(3) 0.37170(18) 0.95366(17) 0.0147(4) Uani 1 1 d . . .
C5 C 0.0142(4) -0.0133(2) 0.7157(2) 0.0166(5) Uani 1 1 d . . .
H5A H 0.0975 -0.0814 0.7399 0.020 Uiso 1 1 calc R . .
H5B H -0.1151 -0.0405 0.7117 0.020 Uiso 1 1 calc R . .
C6 C 0.0193(4) 0.0516(2) 0.7976(2) 0.0158(5) Uani 1 1 d . . .
C1 C -0.2324(4) 0.1615(2) 0.5493(2) 0.0213(5) Uani 1 1 d . . .
H1A H -0.2442 0.2063 0.6000 0.032 Uiso 1 1 calc R . .
H1B H -0.2993 0.0887 0.5789 0.032 Uiso 1 1 calc R . .
H1C H -0.2867 0.2050 0.4793 0.032 Uiso 1 1 calc R . .
C10 C 0.0352(4) 0.2547(2) 1.0169(2) 0.0174(5) Uani 1 1 d . . .
H10A H -0.0906 0.2576 1.0493 0.021 Uiso 1 1 calc R . .
H10B H 0.1245 0.2222 1.0768 0.021 Uiso 1 1 calc R . .
C13 C -0.0129(4) 0.4518(2) 0.8821(2) 0.0155(5) Uani 1 1 d . . .
C8 C 0.1958(4) 0.1471(2) 0.9030(2) 0.0201(5) Uani 1 1 d . . .
H8 H 0.3131 0.1686 0.9247 0.024 Uiso 1 1 calc R . .
C2 C -0.0306(3) 0.1379(2) 0.5337(2) 0.0150(5) Uani 1 1 d . . .
C9 C 0.0296(4) 0.1790(2) 0.94439(19) 0.0154(5) Uani 1 1 d . . .
C15 C -0.1405(4) 0.1433(2) 0.9146(2) 0.0188(5) Uani 1 1 d . . .
H15 H -0.2543 0.1619 0.9445 0.023 Uiso 1 1 calc R . .
C16 C -0.1458(4) 0.0804(2) 0.8413(2) 0.0184(5) Uani 1 1 d . . .
H16 H -0.2630 0.0572 0.8212 0.022 Uiso 1 1 calc R . .
C14 C -0.2170(4) 0.4393(2) 0.8648(2) 0.0233(6) Uani 1 1 d . . .
H14A H -0.2719 0.5150 0.8288 0.035 Uiso 1 1 calc R . .
H14B H -0.2796 0.4052 0.9351 0.035 Uiso 1 1 calc R . .
H14C H -0.2336 0.3896 0.8191 0.035 Uiso 1 1 calc R . .
C7 C 0.1913(4) 0.0840(2) 0.8302(2) 0.0194(5) Uani 1 1 d . . .
H7 H 0.3053 0.0629 0.8025 0.023 Uiso 1 1 calc R . .
F1 F 0.3551(2) 0.26652(14) 0.20390(13) 0.0243(3) Uani 1 1 d . . .
F3 F 0.4473(2) 0.07943(13) 0.24207(14) 0.0236(3) Uani 1 1 d . . .
F4 F 0.6461(2) 0.21039(15) 0.26985(16) 0.0316(4) Uani 1 1 d . . .
F2 F 0.5724(3) 0.21699(16) 0.09677(14) 0.0324(4) Uani 1 1 d . . .
B1 B 0.5048(4) 0.1933(2) 0.2023(2) 0.0163(5) Uani 1 1 d . . .
O1 O 0.2661(4) 0.5499(2) 0.5819(2) 0.0419(6) Uani 1 1 d . . .
C17 C 0.2556(5) 0.4466(3) 0.6152(2) 0.0309(7) Uani 1 1 d . . .
C18 C 0.0700(6) 0.3869(3) 0.6320(3) 0.0406(8) Uani 1 1 d . . .
H18A H -0.0303 0.4424 0.6312 0.061 Uiso 1 1 calc R . .
H18B H 0.0690 0.3261 0.7022 0.061 Uiso 1 1 calc R . .
H18C H 0.0498 0.3530 0.5737 0.061 Uiso 1 1 calc R . .
C19 C 0.4268(6) 0.3701(4) 0.6406(4) 0.0592(12) Uani 1 1 d . . .
H19A H 0.5399 0.4175 0.6279 0.089 Uiso 1 1 calc R . .
H19B H 0.4300 0.3208 0.5936 0.089 Uiso 1 1 calc R . .
H19C H 0.4217 0.3221 0.7169 0.089 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
Ag1 N1 2.110(2) . ?
Ag1 N4 2.110(2) 2_566 ?
N4 C13 1.318(3) . ?
N4 C12 1.387(3) . ?
N4 Ag1 2.110(2) 2_566 ?
N1 C2 1.326(3) . ?
N1 C3 1.377(3) . ?
C11 C12 1.360(4) . ?
C11 N3 1.383(3) . ?
C11 H11 0.9500 . ?
C4 C3 1.360(3) . ?
C4 N2 1.382(3) . ?
C4 H4 0.9500 . ?
N2 C2 1.353(3) . ?
N2 C5 1.473(3) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
N3 C13 1.357(3) . ?
N3 C10 1.475(3) . ?
C5 C6 1.510(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C16 1.389(4) . ?
C6 C7 1.401(4) . ?
C1 C2 1.488(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 C9 1.511(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 C14 1.490(4) . ?
C8 C7 1.391(4) . ?
C8 C9 1.396(4) . ?
C8 H8 0.9500 . ?
C9 C15 1.391(4) . ?
C15 C16 1.396(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 H7 0.9500 . ?
F1 B1 1.391(3) . ?
F3 B1 1.393(3) . ?
F4 B1 1.400(3) . ?
F2 B1 1.387(3) . ?
O1 C17 1.207(4) . ?
C17 C18 1.499(5) . ?
C17 C19 1.508(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
N1 Ag1 N4 176.93(8) . 2_566 ?
C13 N4 C12 107.2(2) . . ?
C13 N4 Ag1 126.99(17) . 2_566 ?
C12 N4 Ag1 124.68(17) . 2_566 ?
C2 N1 C3 107.3(2) . . ?
C2 N1 Ag1 126.50(17) . . ?
C3 N1 Ag1 126.14(17) . . ?
C12 C11 N3 106.1(2) . . ?
C12 C11 H11 126.9 . . ?
N3 C11 H11 126.9 . . ?
C3 C4 N2 106.2(2) . . ?
C3 C4 H4 126.9 . . ?
N2 C4 H4 126.9 . . ?
C2 N2 C4 107.9(2) . . ?
C2 N2 C5 126.8(2) . . ?
C4 N2 C5 125.1(2) . . ?
C4 C3 N1 108.9(2) . . ?
C4 C3 H3 125.6 . . ?
N1 C3 H3 125.6 . . ?
C11 C12 N4 108.8(2) . . ?
C11 C12 H12 125.6 . . ?
N4 C12 H12 125.6 . . ?
C13 N3 C11 107.8(2) . . ?
C13 N3 C10 126.3(2) . . ?
C11 N3 C10 125.1(2) . . ?
N2 C5 C6 111.5(2) . . ?
N2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C16 C6 C7 119.1(2) . . ?
C16 C6 C5 120.6(2) . . ?
C7 C6 C5 120.3(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C10 C9 110.1(2) . . ?
N3 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
N4 C13 N3 110.0(2) . . ?
N4 C13 C14 125.4(2) . . ?
N3 C13 C14 124.5(2) . . ?
C7 C8 C9 120.6(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
N1 C2 N2 109.7(2) . . ?
N1 C2 C1 125.8(2) . . ?
N2 C2 C1 124.5(2) . . ?
C15 C9 C8 118.8(2) . . ?
C15 C9 C10 120.9(2) . . ?
C8 C9 C10 120.3(2) . . ?
C9 C15 C16 120.7(2) . . ?
C9 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C6 C16 C15 120.4(2) . . ?
C6 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
F2 B1 F1 109.4(2) . . ?
F2 B1 F3 110.2(2) . . ?
F1 B1 F3 110.1(2) . . ?
F2 B1 F4 110.1(2) . . ?
F1 B1 F4 108.8(2) . . ?
F3 B1 F4 108.2(2) . . ?
O1 C17 C18 121.5(3) . . ?
O1 C17 C19 122.4(4) . . ?
C18 C17 C19 116.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
C3 C4 N2 C2 -0.6(3) . . . . ?
C3 C4 N2 C5 -175.7(2) . . . . ?
N2 C4 C3 N1 0.0(3) . . . . ?
C2 N1 C3 C4 0.6(3) . . . . ?
Ag1 N1 C3 C4 179.43(18) . . . . ?
N3 C11 C12 N4 0.0(3) . . . . ?
C13 N4 C12 C11 -0.7(3) . . . . ?
Ag1 N4 C12 C11 -169.10(18) 2_566 . . . ?
C12 C11 N3 C13 0.6(3) . . . . ?
C12 C11 N3 C10 170.9(2) . . . . ?
C2 N2 C5 C6 -80.7(3) . . . . ?
C4 N2 C5 C6 93.5(3) . . . . ?
N2 C5 C6 C16 111.1(3) . . . . ?
N2 C5 C6 C7 -68.6(3) . . . . ?
C13 N3 C10 C9 74.9(3) . . . . ?
C11 N3 C10 C9 -93.6(3) . . . . ?
C12 N4 C13 N3 1.0(3) . . . . ?
Ag1 N4 C13 N3 169.13(16) 2_566 . . . ?
C12 N4 C13 C14 -177.6(3) . . . . ?
Ag1 N4 C13 C14 -9.5(4) 2_566 . . . ?
C11 N3 C13 N4 -1.0(3) . . . . ?
C10 N3 C13 N4 -171.2(2) . . . . ?
C11 N3 C13 C14 177.7(3) . . . . ?
C10 N3 C13 C14 7.5(4) . . . . ?
C3 N1 C2 N2 -1.0(3) . . . . ?
Ag1 N1 C2 N2 -179.81(16) . . . . ?
C3 N1 C2 C1 177.6(2) . . . . ?
Ag1 N1 C2 C1 -1.2(4) . . . . ?
C4 N2 C2 N1 1.0(3) . . . . ?
C5 N2 C2 N1 176.0(2) . . . . ?
C4 N2 C2 C1 -177.6(2) . . . . ?
C5 N2 C2 C1 -2.6(4) . . . . ?
C7 C8 C9 C15 2.3(4) . . . . ?
C7 C8 C9 C10 -175.6(2) . . . . ?
N3 C10 C9 C15 -108.5(3) . . . . ?
N3 C10 C9 C8 69.3(3) . . . . ?
C8 C9 C15 C16 -2.5(4) . . . . ?
C10 C9 C15 C16 175.3(2) . . . . ?
C7 C6 C16 C15 1.6(4) . . . . ?
C5 C6 C16 C15 -178.1(2) . . . . ?
C9 C15 C16 C6 0.6(4) . . . . ?
C9 C8 C7 C6 -0.1(4) . . . . ?
C16 C6 C7 C8 -1.9(4) . . . . ?
C5 C6 C7 C8 177.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.490
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.090
_iucr_refine_instruction_details 
;
TITL mo_MD214_Acetone_0m in P1
CELL 0.71073 7.1272 12.2493 12.9434 71.973 89.308 89.483
ZERR 1.0000 0.0012 0.0020 0.0021 0.002 0.002 0.002
LATT 1
SFAC C H B N O F AG
UNIT 38 48 2 8 2 8 2
MERG 2
FMAP 2
GRID
PLAN 5
TEMP -173
SIZE 0.167 0.107 0.098
OMIT   4 -11 1
OMIT    -1 1 9
OMIT   -2 2 3
CONF
BOND $H
HTAB
L.S. 10
ACTA
WGHT    0.012500    2.310700
FVAR       0.16526
AG1   7   -0.014105    0.322789    0.308699    11.00000    0.01812    0.01279 =
         0.01424    0.00024   -0.00220    0.00053
N4    4    0.091133    0.540284    0.829173    11.00000    0.01727    0.01090 =
         0.01251    0.00053   -0.00252    0.00263
N1    4    0.074403    0.191473    0.448093    11.00000    0.01211    0.01726 =
         0.01774   -0.00670   -0.00047   -0.00086
C11   1    0.276192    0.411539    0.943710    11.00000    0.01538    0.01930 =
         0.02013   -0.00192   -0.00351   -0.00120
AFIX  43
H11   2    0.382192    0.373541    0.983006    11.00000   -1.20000
AFIX   0
C4    1    0.255666    0.064944    0.566289    11.00000    0.01536    0.01990 =
         0.01651   -0.00263    0.00029    0.00335
AFIX  43
H4    2    0.360555    0.020360    0.600277    11.00000   -1.20000
AFIX   0
N2    4    0.074643    0.059169    0.607083    11.00000    0.01484    0.01356 =
         0.01447   -0.00282   -0.00002    0.00049
C3    1    0.253410    0.147268    0.467736    11.00000    0.01490    0.02135 =
         0.01591   -0.00241    0.00101    0.00103
AFIX  43
H3    2    0.358248    0.170503    0.420180    11.00000   -1.20000
AFIX   0
C12   1    0.273185    0.516053    0.866341    11.00000    0.01547    0.01773 =
         0.01892   -0.00125   -0.00282   -0.00217
AFIX  43
H12   2    0.378513    0.564517    0.841781    11.00000   -1.20000
AFIX   0
N3    4    0.093775    0.371696    0.953662    11.00000    0.01579    0.01275 =
         0.01361   -0.00096   -0.00118   -0.00157
C5    1    0.014178   -0.013288    0.715682    11.00000    0.02097    0.01246 =
         0.01410   -0.00085    0.00202   -0.00125
AFIX  23
H5A   2    0.097455   -0.081392    0.739854    11.00000   -1.20000
H5B   2   -0.115082   -0.040518    0.711671    11.00000   -1.20000
AFIX   0
C6    1    0.019325    0.051617    0.797591    11.00000    0.01949    0.01224 =
         0.01278    0.00043    0.00169   -0.00027
C1    1   -0.232420    0.161491    0.549298    11.00000    0.01488    0.02133 =
         0.02461   -0.00282   -0.00004    0.00182
AFIX 137
H1A   2   -0.244161    0.206334    0.600002    11.00000   -1.50000
H1B   2   -0.299311    0.088725    0.578888    11.00000   -1.50000
H1C   2   -0.286670    0.204972    0.479285    11.00000   -1.50000
AFIX   0
C10   1    0.035225    0.254698    1.016941    11.00000    0.02168    0.01384 =
         0.01392   -0.00020    0.00100   -0.00311
AFIX  23
H10A  2   -0.090591    0.257550    1.049294    11.00000   -1.20000
H10B  2    0.124537    0.222183    1.076780    11.00000   -1.20000
AFIX   0
C13   1   -0.012922    0.451832    0.882092    11.00000    0.01646    0.01563 =
         0.01364   -0.00336    0.00089    0.00144
C8    1    0.195825    0.147072    0.902986    11.00000    0.01750    0.01917 =
         0.02251   -0.00464   -0.00266   -0.00040
AFIX  43
H8    2    0.313095    0.168567    0.924716    11.00000   -1.20000
AFIX   0
C2    1   -0.030609    0.137859    0.533685    11.00000    0.01545    0.01438 =
         0.01457   -0.00345   -0.00078    0.00022
C9    1    0.029640    0.179043    0.944385    11.00000    0.01779    0.01230 =
         0.01227    0.00201   -0.00106   -0.00240
C15   1   -0.140499    0.143293    0.914613    11.00000    0.01559    0.01952 =
         0.02081   -0.00558    0.00401   -0.00291
AFIX  43
H15   2   -0.254278    0.161876    0.944487    11.00000   -1.20000
AFIX   0
C16   1   -0.145769    0.080418    0.841321    11.00000    0.01438    0.01977 =
         0.02005   -0.00483    0.00114   -0.00181
AFIX  43
H16   2   -0.263016    0.057174    0.821215    11.00000   -1.20000
AFIX   0
C14   1   -0.216959    0.439338    0.864811    11.00000    0.01477    0.02170 =
         0.02982   -0.00260   -0.00031    0.00052
AFIX 137
H14A  2   -0.271860    0.515032    0.828807    11.00000   -1.50000
H14B  2   -0.279588    0.405163    0.935119    11.00000   -1.50000
H14C  2   -0.233593    0.389604    0.819146    11.00000   -1.50000
AFIX   0
C7    1    0.191324    0.084033    0.830212    11.00000    0.01676    0.01975 =
         0.02022   -0.00413    0.00070    0.00238
AFIX  43
H7    2    0.305331    0.062879    0.802520    11.00000   -1.20000
AFIX   0
F1    6    0.355116    0.266522    0.203897    11.00000    0.02186    0.02622 =
         0.02199   -0.00342   -0.00097    0.01048
F3    6    0.447339    0.079434    0.242069    11.00000    0.02273    0.01694 =
         0.02850   -0.00299   -0.00091   -0.00553
F4    6    0.646090    0.210388    0.269854    11.00000    0.02638    0.02177 =
         0.04347   -0.00492   -0.01898   -0.00173
F2    6    0.572425    0.216988    0.096769    11.00000    0.03298    0.03407 =
         0.02274    0.00138    0.01131    0.00896
B1    3    0.504791    0.193348    0.202259    11.00000    0.01167    0.01619 =
         0.01797   -0.00084   -0.00098    0.00058
O1    5    0.266119    0.549907    0.581856    11.00000    0.05306    0.02812 =
         0.04099   -0.00570    0.01192   -0.00428
C17   1    0.255647    0.446561    0.615207    11.00000    0.04196    0.02939 =
         0.02056   -0.00687    0.00442    0.00347
C18   1    0.069967    0.386856    0.632029    11.00000    0.05065    0.03448 =
         0.03505   -0.00813   -0.00025   -0.00913
AFIX 137
H18A  2   -0.030328    0.442365    0.631220    11.00000   -1.50000
H18B  2    0.069022    0.326115    0.702209    11.00000   -1.50000
H18C  2    0.049775    0.353044    0.573660    11.00000   -1.50000
AFIX   0
C19   1    0.426796    0.370054    0.640620    11.00000    0.05063    0.05963 =
         0.05587   -0.00229    0.01516    0.01723
AFIX 137
H19A  2    0.539926    0.417452    0.627900    11.00000   -1.50000
H19B  2    0.430034    0.320830    0.593629    11.00000   -1.50000
H19C  2    0.421687    0.322144    0.716850    11.00000   -1.50000
HKLF 4
 
REM  mo_MD214_Acetone_0m in P1
REM R1 =  0.0310 for   4733 Fo > 4sig(Fo)  and  0.0322 for all   4907 data
REM    275 parameters refined using      0 restraints
 
END  
     
WGHT      0.0125      2.3108 
REM Highest difference peak  1.490,  deepest hole -0.856,  1-sigma level  0.090
Q1    1   0.0439  0.2372  0.3955  11.00000  0.05    1.49
Q2    1   0.0340  0.5941  0.7728  11.00000  0.05    1.26
Q3    1  -0.1225  0.3446  0.3351  11.00000  0.05    0.79
Q4    1   0.1001  0.2954  0.2951  11.00000  0.05    0.76
Q5    1  -0.0710  0.2940  0.2592  11.00000  0.05    0.59
;
#======================================================================

_database_code_depnum_ccdc_archive 'CCDC 984255'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C:

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Chloroform Solvate (3)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 Ag2 N8, 2(B F4), 2(C H Cl3)'
_chemical_formula_sum            'C34 H38 Ag2 B2 Cl6 F8 N8'
_chemical_formula_weight         1160.78

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'
Cl Cl 0.1484 0.1585 '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           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   7.0910(19)
_cell_length_b                   20.479(6)
_cell_length_c                   14.855(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.038(4)
_cell_angle_gamma                90.00
_cell_volume                     2156.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2435
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.54

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7634
_exptl_absorpt_correction_T_max  0.7841
_exptl_absorpt_process_details   'Symmetry-related measurements'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13383
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         28.33
_reflns_number_total             5366
_reflns_number_gt                3989
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour,2001;Atwood & Barbour,2003)'
_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)+(0.0533P)²+14.6150P] 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         5366
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1403
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Ag1 Ag 0.52981(6) 0.81304(2) 0.50651(3) 0.01654(12) Uani 1 1 d . . .
Cl1 Cl 0.1482(3) 0.92770(10) 0.46996(13) 0.0489(5) Uani 1 1 d . . .
Cl3 Cl 0.0604(4) 1.01761(13) 0.32552(17) 0.0751(9) Uani 1 1 d . . .
N4 N 0.5477(6) 1.1895(2) 0.6302(3) 0.0171(9) Uani 1 1 d . . .
F4 F 0.9668(5) 0.66173(17) 0.5834(2) 0.0244(7) Uani 1 1 d . . .
Cl2 Cl 0.4486(4) 0.99459(13) 0.3777(2) 0.0711(7) Uani 1 1 d . . .
N2 N 0.6029(6) 0.8418(2) 0.7873(3) 0.0154(9) Uani 1 1 d . . .
F1 F 0.8649(5) 0.73456(18) 0.4769(2) 0.0273(8) Uani 1 1 d . . .
F2 F 1.1603(5) 0.74276(18) 0.5370(2) 0.0290(8) Uani 1 1 d . . .
F3 F 1.0857(5) 0.65931(18) 0.4417(2) 0.0277(8) Uani 1 1 d . . .
N1 N 0.6063(6) 0.8203(2) 0.6432(3) 0.0160(9) Uani 1 1 d . . .
C3 C 0.7847(8) 0.8082(3) 0.6790(3) 0.0182(11) Uani 1 1 d . . .
H3 H 0.8902 0.7932 0.6463 0.022 Uiso 1 1 calc R . .
C4 C 0.7835(8) 0.8213(3) 0.7688(4) 0.0182(11) Uani 1 1 d . . .
H4 H 0.8862 0.8171 0.8104 0.022 Uiso 1 1 calc R . .
C11 C 0.7269(8) 1.1943(3) 0.7550(4) 0.0182(11) Uani 1 1 d . . .
H11 H 0.8308 1.2005 0.7954 0.022 Uiso 1 1 calc R . .
C12 C 0.7243(8) 1.2050(3) 0.6649(4) 0.0181(11) Uani 1 1 d . . .
H12 H 0.8274 1.2206 0.6310 0.022 Uiso 1 1 calc R . .
C13 C 0.4445(8) 1.1698(3) 0.6998(4) 0.0162(10) Uani 1 1 d . . .
N3 N 0.5496(6) 1.1728(2) 0.7763(3) 0.0161(9) Uani 1 1 d . . .
C1 C 0.2995(7) 0.8613(3) 0.7016(4) 0.0196(11) Uani 1 1 d . . .
H1A H 0.2914 0.9091 0.7017 0.029 Uiso 1 1 calc R . .
H1B H 0.2297 0.8438 0.7526 0.029 Uiso 1 1 calc R . .
H1C H 0.2449 0.8443 0.6453 0.029 Uiso 1 1 calc R . .
C2 C 0.5006(7) 0.8411(3) 0.7096(3) 0.0147(10) Uani 1 1 d . . .
C6 C 0.5274(7) 0.9394(3) 0.8778(3) 0.0151(10) Uani 1 1 d . . .
C10 C 0.4927(8) 1.1495(3) 0.8655(4) 0.0188(11) Uani 1 1 d . . .
H10A H 0.3616 1.1635 0.8766 0.023 Uiso 1 1 calc R . .
H10B H 0.5754 1.1695 0.9123 0.023 Uiso 1 1 calc R . .
C5 C 0.5399(8) 0.8656(3) 0.8756(3) 0.0165(10) Uani 1 1 d . . .
H5A H 0.6295 0.8506 0.9231 0.020 Uiso 1 1 calc R . .
H5B H 0.4146 0.8468 0.8885 0.020 Uiso 1 1 calc R . .
C15 C 0.3437(8) 1.0386(3) 0.8801(4) 0.0202(11) Uani 1 1 d . . .
H15 H 0.2245 1.0595 0.8835 0.024 Uiso 1 1 calc R . .
C9 C 0.5052(8) 1.0763(3) 0.8721(3) 0.0154(10) Uani 1 1 d . . .
C16 C 0.3535(8) 0.9703(3) 0.8833(4) 0.0212(12) Uani 1 1 d . . .
H16 H 0.2417 0.9452 0.8892 0.025 Uiso 1 1 calc R . .
C7 C 0.6894(8) 0.9772(3) 0.8732(4) 0.0198(11) Uani 1 1 d . . .
H7 H 0.8093 0.9565 0.8718 0.024 Uiso 1 1 calc R . .
C14 C 0.2453(8) 1.1470(3) 0.6940(4) 0.0230(12) Uani 1 1 d . . .
H14A H 0.1859 1.1635 0.6384 0.035 Uiso 1 1 calc R . .
H14B H 0.1764 1.1634 0.7459 0.035 Uiso 1 1 calc R . .
H14C H 0.2424 1.0992 0.6938 0.035 Uiso 1 1 calc R . .
B1 B 1.0175(9) 0.6990(3) 0.5091(4) 0.0164(12) Uani 1 1 d . . .
C8 C 0.6786(8) 1.0448(3) 0.8705(4) 0.0203(11) Uani 1 1 d . . .
H8 H 0.7911 1.0699 0.8676 0.024 Uiso 1 1 calc R . .
C17 C 0.2235(12) 0.9599(4) 0.3669(5) 0.0427(18) Uani 1 1 d . . .
H17 H 0.2301 0.9233 0.3225 0.051 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
Ag1 N4 2.095(4) 3_676 ?
Ag1 N1 2.097(4) . ?
Cl1 C17 1.759(8) . ?
Cl3 C17 1.757(8) . ?
N4 C13 1.340(7) . ?
N4 C12 1.382(7) . ?
N4 Ag1 2.095(4) 3_676 ?
F4 B1 1.394(7) . ?
Cl2 C17 1.752(9) . ?
N2 C2 1.352(6) . ?
N2 C4 1.381(7) . ?
N2 C5 1.476(6) . ?
F1 B1 1.382(7) . ?
F2 B1 1.408(7) . ?
F3 B1 1.384(7) . ?
N1 C2 1.321(7) . ?
N1 C3 1.386(7) . ?
C3 C4 1.362(7) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C11 C12 1.356(7) . ?
C11 N3 1.374(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N3 1.349(7) . ?
C13 C14 1.489(8) . ?
N3 C10 1.472(7) . ?
C1 C2 1.487(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 C7 1.389(8) . ?
C6 C16 1.390(8) . ?
C6 C5 1.514(7) . ?
C10 C9 1.506(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C15 C9 1.387(8) . ?
C15 C16 1.402(8) . ?
C15 H15 0.9500 . ?
C9 C8 1.389(8) . ?
C16 H16 0.9500 . ?
C7 C8 1.387(8) . ?
C7 H7 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 H8 0.9500 . ?
C17 H17 1.0000 . ?

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
N4 Ag1 N1 177.35(18) 3_676 . ?
C13 N4 C12 106.6(4) . . ?
C13 N4 Ag1 127.1(4) . 3_676 ?
C12 N4 Ag1 125.9(4) . 3_676 ?
C2 N2 C4 108.2(4) . . ?
C2 N2 C5 126.6(4) . . ?
C4 N2 C5 125.0(4) . . ?
C2 N1 C3 107.3(4) . . ?
C2 N1 Ag1 127.3(4) . . ?
C3 N1 Ag1 125.2(3) . . ?
C4 C3 N1 108.6(5) . . ?
C4 C3 H3 125.7 . . ?
N1 C3 H3 125.7 . . ?
C3 C4 N2 106.1(5) . . ?
C3 C4 H4 127.0 . . ?
N2 C4 H4 127.0 . . ?
C12 C11 N3 106.4(5) . . ?
C12 C11 H11 126.8 . . ?
N3 C11 H11 126.8 . . ?
C11 C12 N4 109.1(5) . . ?
C11 C12 H12 125.5 . . ?
N4 C12 H12 125.5 . . ?
N4 C13 N3 109.5(5) . . ?
N4 C13 C14 125.5(5) . . ?
N3 C13 C14 124.9(5) . . ?
C13 N3 C11 108.4(4) . . ?
C13 N3 C10 125.9(5) . . ?
C11 N3 C10 125.3(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 109.8(5) . . ?
N1 C2 C1 125.9(5) . . ?
N2 C2 C1 124.4(5) . . ?
C7 C6 C16 119.0(5) . . ?
C7 C6 C5 120.5(5) . . ?
C16 C6 C5 120.5(5) . . ?
N3 C10 C9 111.5(4) . . ?
N3 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N2 C5 C6 111.5(4) . . ?
N2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C9 C15 C16 121.2(5) . . ?
C9 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C9 C8 118.4(5) . . ?
C15 C9 C10 120.8(5) . . ?
C8 C9 C10 120.8(5) . . ?
C6 C16 C15 119.7(5) . . ?
C6 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F1 B1 F3 109.9(4) . . ?
F1 B1 F4 110.6(5) . . ?
F3 B1 F4 110.4(5) . . ?
F1 B1 F2 108.8(5) . . ?
F3 B1 F2 109.1(5) . . ?
F4 B1 F2 108.1(4) . . ?
C7 C8 C9 120.7(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
Cl2 C17 Cl3 110.7(4) . . ?
Cl2 C17 Cl1 111.3(5) . . ?
Cl3 C17 Cl1 110.4(4) . . ?
Cl2 C17 H17 108.1 . . ?
Cl3 C17 H17 108.1 . . ?
Cl1 C17 H17 108.1 . . ?

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 C3 C4 0.9(6) . . . . ?
Ag1 N1 C3 C4 176.7(4) . . . . ?
N1 C3 C4 N2 -0.3(6) . . . . ?
C2 N2 C4 C3 -0.3(6) . . . . ?
C5 N2 C4 C3 -175.7(5) . . . . ?
N3 C11 C12 N4 -0.7(6) . . . . ?
C13 N4 C12 C11 0.2(6) . . . . ?
Ag1 N4 C12 C11 -173.2(4) 3_676 . . . ?
C12 N4 C13 N3 0.4(6) . . . . ?
Ag1 N4 C13 N3 173.7(3) 3_676 . . . ?
C12 N4 C13 C14 -178.7(5) . . . . ?
Ag1 N4 C13 C14 -5.4(8) 3_676 . . . ?
N4 C13 N3 C11 -0.8(6) . . . . ?
C14 C13 N3 C11 178.3(5) . . . . ?
N4 C13 N3 C10 -173.9(5) . . . . ?
C14 C13 N3 C10 5.2(9) . . . . ?
C12 C11 N3 C13 0.9(6) . . . . ?
C12 C11 N3 C10 174.0(5) . . . . ?
C3 N1 C2 N2 -1.0(6) . . . . ?
Ag1 N1 C2 N2 -176.8(3) . . . . ?
C3 N1 C2 C1 178.6(5) . . . . ?
Ag1 N1 C2 C1 2.9(8) . . . . ?
C4 N2 C2 N1 0.9(6) . . . . ?
C5 N2 C2 N1 176.1(5) . . . . ?
C4 N2 C2 C1 -178.8(5) . . . . ?
C5 N2 C2 C1 -3.6(8) . . . . ?
C13 N3 C10 C9 76.6(7) . . . . ?
C11 N3 C10 C9 -95.3(6) . . . . ?
C2 N2 C5 C6 -72.9(7) . . . . ?
C4 N2 C5 C6 101.6(6) . . . . ?
C7 C6 C5 N2 -67.3(6) . . . . ?
C16 C6 C5 N2 112.0(6) . . . . ?
C16 C15 C9 C8 -2.3(8) . . . . ?
C16 C15 C9 C10 177.8(5) . . . . ?
N3 C10 C9 C15 -112.8(6) . . . . ?
N3 C10 C9 C8 67.2(6) . . . . ?
C7 C6 C16 C15 2.8(8) . . . . ?
C5 C6 C16 C15 -176.4(5) . . . . ?
C9 C15 C16 C6 -0.4(9) . . . . ?
C16 C6 C7 C8 -2.5(8) . . . . ?
C5 C6 C7 C8 176.7(5) . . . . ?
C6 C7 C8 C9 -0.2(8) . . . . ?
C15 C9 C8 C7 2.6(8) . . . . ?
C10 C9 C8 C7 -177.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.168
_iucr_refine_instruction_details 
;
TITL mo_MDPM8_Chloroform_0ma in P2(1)/c
CELL 0.71073 7.0910 20.4786 14.8554 90.000 91.038 90.000
ZERR 2.0000 0.0019 0.0056 0.0049 0.000 0.004 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H B N F CL AG
UNIT 68 76 4 16 16 12 4
MERG 2
FMAP 2
GRID
PLAN 5
TEMP -173
SIZE 0.211 0.21 0.189
OMIT  0 1 2
HTAB
BOND $H
CONF
L.S. 10
ACTA
WGHT    0.053300   14.615001
FVAR       0.08603
AG1   7    0.529806    0.813040    0.506507    11.00000    0.02132    0.01702 =
         0.01118    0.00014   -0.00234    0.00092
CL1   6    0.148153    0.927698    0.469961    11.00000    0.06693    0.04282 =
         0.03729    0.00935    0.01165    0.01567
CL3   6    0.060414    1.017609    0.325523    11.00000    0.09848    0.07105 =
         0.05701    0.02756    0.03149    0.05096
N4    4    0.547722    1.189480    0.630202    11.00000    0.02039    0.01886 =
         0.01211    0.00098   -0.00092    0.00015
F4    5    0.966807    0.661730    0.583393    11.00000    0.02633    0.02559 =
         0.02138    0.00643    0.00500   -0.00651
CL2   6    0.448648    0.994593    0.377745    11.00000    0.07667    0.05658 =
         0.08037   -0.00542    0.00940   -0.02197
N2    4    0.602900    0.841842    0.787305    11.00000    0.01569    0.01748 =
         0.01301   -0.00115    0.00098    0.00362
F1    5    0.864886    0.734559    0.476859    11.00000    0.02674    0.03092 =
         0.02399   -0.00488   -0.00787    0.01376
F2    5    1.160312    0.742763    0.536969    11.00000    0.02779    0.03318 =
         0.02578    0.00795   -0.00506   -0.01621
F3    5    1.085689    0.659311    0.441735    11.00000    0.03068    0.03195 =
         0.02066   -0.00466    0.00167    0.00983
N1    4    0.606322    0.820287    0.643190    11.00000    0.01577    0.01918 =
         0.01308   -0.00069   -0.00273    0.00159
C3    1    0.784716    0.808157    0.678964    11.00000    0.01985    0.02003 =
         0.01462   -0.00025    0.00101    0.00234
AFIX  43
H3    2    0.890211    0.793202    0.646267    11.00000   -1.20000
AFIX   0
C4    1    0.783544    0.821260    0.768840    11.00000    0.01691    0.02290 =
         0.01487   -0.00066   -0.00149    0.00158
AFIX  43
H4    2    0.886226    0.817083    0.810408    11.00000   -1.20000
AFIX   0
C11   1    0.726924    1.194337    0.754969    11.00000    0.01844    0.01970 =
         0.01625    0.00067   -0.00238   -0.00508
AFIX  43
H11   2    0.830751    1.200518    0.795383    11.00000   -1.20000
AFIX   0
C12   1    0.724316    1.204971    0.664856    11.00000    0.01740    0.02005 =
         0.01667    0.00290   -0.00220   -0.00410
AFIX  43
H12   2    0.827353    1.220569    0.630975    11.00000   -1.20000
AFIX   0
C13   1    0.444488    1.169801    0.699791    11.00000    0.01807    0.01485 =
         0.01571   -0.00062    0.00050   -0.00117
N3    4    0.549619    1.172846    0.776253    11.00000    0.02076    0.01529 =
         0.01206   -0.00026   -0.00221   -0.00119
C1    1    0.299482    0.861291    0.701610    11.00000    0.01554    0.02316 =
         0.02008    0.00171   -0.00195    0.00353
AFIX 137
H1A   2    0.291387    0.909063    0.701677    11.00000   -1.50000
H1B   2    0.229698    0.843816    0.752605    11.00000   -1.50000
H1C   2    0.244860    0.844287    0.645254    11.00000   -1.50000
AFIX   0
C2    1    0.500566    0.841115    0.709642    11.00000    0.01605    0.01469 =
         0.01327    0.00129   -0.00415   -0.00281
C6    1    0.527364    0.939364    0.877763    11.00000    0.01961    0.01662 =
         0.00916    0.00089    0.00090    0.00049
C10   1    0.492742    1.149533    0.865455    11.00000    0.02466    0.01969 =
         0.01235   -0.00163    0.00474   -0.00184
AFIX  23
H10A  2    0.361585    1.163506    0.876650    11.00000   -1.20000
H10B  2    0.575389    1.169468    0.912324    11.00000   -1.20000
AFIX   0
C5    1    0.539883    0.865562    0.875596    11.00000    0.02221    0.01610 =
         0.01131    0.00056    0.00295   -0.00001
AFIX  23
H5A   2    0.629535    0.850594    0.923113    11.00000   -1.20000
H5B   2    0.414617    0.846756    0.888477    11.00000   -1.20000
AFIX   0
C15   1    0.343747    1.038634    0.880141    11.00000    0.02037    0.01548 =
         0.02491   -0.00004    0.00670    0.00129
AFIX  43
H15   2    0.224473    1.059527    0.883550    11.00000   -1.20000
AFIX   0
C9    1    0.505219    1.076288    0.872134    11.00000    0.02474    0.01391 =
         0.00775    0.00209    0.00317   -0.00206
C16   1    0.353498    0.970270    0.883291    11.00000    0.01673    0.01732 =
         0.02984   -0.00095    0.00835   -0.00550
AFIX  43
H16   2    0.241691    0.945192    0.889181    11.00000   -1.20000
AFIX   0
C7    1    0.689427    0.977202    0.873176    11.00000    0.01505    0.02022 =
         0.02414    0.00353   -0.00026    0.00437
AFIX  43
H7    2    0.809256    0.956514    0.871842    11.00000   -1.20000
AFIX   0
C14   1    0.245288    1.147008    0.693982    11.00000    0.01739    0.02694 =
         0.02479   -0.00253    0.00136   -0.00727
AFIX 137
H14A  2    0.185935    1.163502    0.638401    11.00000   -1.50000
H14B  2    0.176383    1.163352    0.745949    11.00000   -1.50000
H14C  2    0.242412    1.099163    0.693773    11.00000   -1.50000
AFIX   0
B1    3    1.017469    0.699049    0.509142    11.00000    0.01554    0.02254 =
         0.01089    0.00144   -0.00305   -0.00095
C8    1    0.678632    1.044827    0.870516    11.00000    0.01373    0.02400 =
         0.02296    0.00434   -0.00682   -0.00552
AFIX  43
H8    2    0.791098    1.069883    0.867557    11.00000   -1.20000
AFIX   0
C17   1    0.223519    0.959921    0.366909    11.00000    0.05756    0.03519 =
         0.03585    0.00246    0.01085    0.00662
AFIX  13
H17   2    0.230057    0.923323    0.322510    11.00000   -1.20000
HKLF 4
 
REM  mo_MDPM8_Chloroform_0ma in P2(1)/c
REM R1 =  0.0573 for   3989 Fo > 4sig(Fo)  and  0.0807 for all   5366 data
REM    273 parameters refined using      0 restraints
 
END  
     
WGHT      0.0533     14.6242 
REM Highest difference peak  0.902,  deepest hole -1.778,  1-sigma level  0.168
Q1    1   0.0077  0.9241  0.4993  11.00000  0.05    0.90
Q2    1   0.6059  0.8129  0.5158  11.00000  0.05    0.86
Q3    1   0.4700  0.9981  0.4815  11.00000  0.05    0.83
Q4    1   0.6218  1.0087  0.4792  11.00000  0.05    0.73
Q5    1   0.5303  0.8259  0.4823  11.00000  0.05    0.73
;
#======================================================================


_database_code_depnum_ccdc_archive 'CCDC 984256'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C:

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Benzene Solvate'
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H36 Ag2 N8, 0.3(C12 H12), 0.41(C6 H6), 2(B F4)'
_chemical_formula_sum            'C38 H42 Ag2 B2 F8 N8'
_chemical_formula_weight         1000.16

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.1020(18)
_cell_length_b                   12.388(3)
_cell_length_c                   12.794(3)
_cell_angle_alpha                72.237(4)
_cell_angle_beta                 89.284(4)
_cell_angle_gamma                89.239(4)
_cell_volume                     1071.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4137
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      30.06

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             502
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_T_max  0.8449
_exptl_absorpt_process_details   'Symmetry-related measurements'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15794
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         30.86
_reflns_number_total             6181
_reflns_number_gt                5125
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour,2001;Atwood & Barbour,2003)'
_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)+(0.0451P)²+0.6247P] 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         6181
_refine_ls_number_parameters     288
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      0.992
_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
Ag1 Ag 0.00322(3) 0.178573(16) 0.186498(16) 0.01810(7) Uani 1 1 d U . .
F1 F -0.6433(2) 0.28884(14) 0.22718(15) 0.0287(4) Uani 1 1 d U . .
N1 N -0.0784(3) 0.31340(18) 0.05018(18) 0.0179(4) Uani 1 1 d U . .
C1 C 0.2264(4) 0.3363(2) -0.0562(2) 0.0232(6) Uani 1 1 d U . .
H1A H 0.2872 0.3027 0.0149 0.035 Uiso 1 1 calc R . .
H1B H 0.2928 0.4054 -0.0971 0.035 Uiso 1 1 calc R . .
H1C H 0.2307 0.2821 -0.0982 0.035 Uiso 1 1 calc R . .
B1 B -0.5044(4) 0.3017(2) 0.2984(2) 0.0168(5) Uani 1 1 d U . .
F2 F -0.4455(2) 0.41386(13) 0.26472(14) 0.0252(3) Uani 1 1 d U . .
N2 N -0.0770(3) 0.44562(18) -0.10987(17) 0.0155(4) Uani 1 1 d U . .
C2 C 0.0264(4) 0.3648(2) -0.0381(2) 0.0157(5) Uani 1 1 d U . .
F3 F -0.5744(3) 0.27287(15) 0.40514(14) 0.0300(4) Uani 1 1 d U . .
N3 N -0.0936(3) 0.12229(18) -0.44944(18) 0.0174(4) Uani 1 1 d U . .
C3 C -0.2558(4) 0.3631(2) 0.0319(2) 0.0180(5) Uani 1 1 d U . .
H3 H -0.3604 0.3429 0.0808 0.022 Uiso 1 1 calc R . .
F4 F -0.3528(2) 0.22959(14) 0.29433(13) 0.0246(3) Uani 1 1 d U . .
N4 N -0.0878(3) -0.04259(18) -0.32118(18) 0.0182(4) Uani 1 1 d U . .
C4 C -0.2568(4) 0.4452(2) -0.0667(2) 0.0179(5) Uani 1 1 d U . .
H4 H -0.3598 0.4926 -0.0994 0.022 Uiso 1 1 calc R . .
C5 C -0.0177(4) 0.5155(2) -0.2207(2) 0.0170(5) Uani 1 1 d U . .
H5A H 0.1119 0.5430 -0.2178 0.020 Uiso 1 1 calc R . .
H5B H -0.1023 0.5824 -0.2461 0.020 Uiso 1 1 calc R . .
C6 C -0.0234(4) 0.4476(2) -0.3009(2) 0.0169(5) Uani 1 1 d U . .
C7 C -0.1934(4) 0.4058(3) -0.3248(2) 0.0261(6) Uani 1 1 d U . .
H7 H -0.3070 0.4224 -0.2926 0.031 Uiso 1 1 calc R . .
C8 C -0.1979(4) 0.3399(3) -0.3952(2) 0.0253(6) Uani 1 1 d U . .
H8 H -0.3146 0.3115 -0.4106 0.030 Uiso 1 1 calc R . .
C9 C -0.0327(4) 0.3153(2) -0.4435(2) 0.0161(5) Uani 1 1 d U . .
C10 C -0.0375(4) 0.2377(2) -0.5153(2) 0.0173(5) Uani 1 1 d U . .
H10A H -0.1281 0.2681 -0.5756 0.021 Uiso 1 1 calc R . .
H10B H 0.0886 0.2348 -0.5483 0.021 Uiso 1 1 calc R . .
C11 C -0.2745(4) 0.0812(2) -0.4409(2) 0.0219(5) Uani 1 1 d U . .
H11 H -0.3809 0.1170 -0.4820 0.026 Uiso 1 1 calc R . .
C12 C -0.2694(4) -0.0212(2) -0.3614(2) 0.0224(5) Uani 1 1 d U . .
H12 H -0.3737 -0.0701 -0.3374 0.027 Uiso 1 1 calc R . .
C13 C 0.0147(4) 0.0464(2) -0.3758(2) 0.0174(5) Uani 1 1 d U . .
C14 C 0.2182(4) 0.0614(2) -0.3578(3) 0.0255(6) Uani 1 1 d U . .
H14A H 0.2315 0.1119 -0.3125 0.038 Uiso 1 1 calc R . .
H14B H 0.2812 0.0947 -0.4288 0.038 Uiso 1 1 calc R . .
H14C H 0.2757 -0.0124 -0.3204 0.038 Uiso 1 1 calc R . .
C15 C 0.1358(4) 0.3600(2) -0.4232(2) 0.0200(5) Uani 1 1 d U . .
H15 H 0.2486 0.3458 -0.4577 0.024 Uiso 1 1 calc R . .
C16 C 0.1402(4) 0.4258(2) -0.3521(2) 0.0190(5) Uani 1 1 d U . .
H16 H 0.2563 0.4561 -0.3385 0.023 Uiso 1 1 calc R . .
C17 C -0.4381(14) 0.0389(7) -0.1067(7) 0.0184(18) Uiso 0.276(3) 1 d PDU . 1
H17 H -0.3972 0.0682 -0.1809 0.022 Uiso 0.276(3) 1 calc PR . 1
C18 C -0.4342(15) 0.1076(7) -0.0388(6) 0.0183(18) Uiso 0.276(3) 1 d PDU . 1
H18 H -0.3853 0.1820 -0.0662 0.022 Uiso 0.276(3) 1 calc PR . 1
C19 C -0.5010(13) 0.0688(8) 0.0686(6) 0.0189(18) Uiso 0.276(3) 1 d PDU . 1
H19 H -0.5037 0.1169 0.1140 0.023 Uiso 0.276(3) 1 calc PR . 1
C20 C -0.0958(13) 0.1414(7) -0.1326(7) 0.0180(17) Uiso 0.296(3) 1 d PU A -2
H20 H -0.0392 0.1873 -0.1986 0.022 Uiso 0.296(3) 1 calc PR A -2
C21 C 0.0084(17) 0.0542(10) -0.0612(10) 0.022(2) Uiso 0.296(3) 1 d PU A -2
H21 H 0.1355 0.0408 -0.0781 0.027 Uiso 0.296(3) 1 calc PR A -2
C22 C -0.0761(18) -0.0133(10) 0.0356(9) 0.029(2) Uiso 0.296(3) 1 d PU A -2
H22 H -0.0085 -0.0733 0.0858 0.035 Uiso 0.296(3) 1 calc PR A -2
C23 C -0.2602(18) 0.0102(10) 0.0553(10) 0.033(2) Uiso 0.296(3) 1 d PU A -2
H23 H -0.3186 -0.0365 0.1203 0.040 Uiso 0.296(3) 1 calc PR A -2
C24 C -0.3667(18) 0.0972(9) -0.0127(10) 0.031(2) Uiso 0.296(3) 1 d PU A -2
H24 H -0.4927 0.1116 0.0055 0.037 Uiso 0.296(3) 1 calc PR A -2
C25 C -0.2815(13) 0.1621(8) -0.1083(8) 0.0221(17) Uiso 0.296(3) 1 d PU A -2
H25 H -0.3506 0.2217 -0.1581 0.026 Uiso 0.296(3) 1 calc PR A -2
C26 C -0.146(3) 0.0804(17) -0.0385(15) 0.028(3) Uiso 0.131(6) 1 d PDU . 5
H26 H -0.2424 0.1360 -0.0615 0.034 Uiso 0.131(6) 1 calc PR . 5
C27 C -0.153(3) -0.0055(15) 0.0651(15) 0.021(3) Uiso 0.131(6) 1 d PDU . 5
H27 H -0.2607 -0.0137 0.1115 0.025 Uiso 0.131(6) 1 calc PR . 5
C28 C 0.007(3) -0.079(2) 0.097(2) 0.026(4) Uiso 0.131(6) 1 d PDU . 5
H28 H 0.0058 -0.1305 0.1686 0.032 Uiso 0.131(6) 1 calc PR . 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
Ag1 N1 2.095(2) . ?
Ag1 N4 2.097(2) 2 ?
F1 B1 1.394(3) . ?
N1 C2 1.338(3) . ?
N1 C3 1.386(3) . ?
C1 C2 1.491(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 F3 1.389(3) . ?
B1 F2 1.392(3) . ?
B1 F4 1.400(3) . ?
N2 C2 1.349(3) . ?
N2 C4 1.384(3) . ?
N2 C5 1.478(3) . ?
N3 C13 1.350(3) . ?
N3 C11 1.379(3) . ?
N3 C10 1.478(3) . ?
C3 C4 1.357(4) . ?
C3 H3 0.9500 . ?
N4 C13 1.331(3) . ?
N4 C12 1.387(4) . ?
N4 Ag1 2.097(2) 2 ?
C4 H4 0.9500 . ?
C5 C6 1.514(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C16 1.390(4) . ?
C6 C7 1.394(4) . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(4) . ?
C8 H8 0.9500 . ?
C9 C15 1.386(4) . ?
C9 C10 1.519(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.363(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.489(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.349(12) 2_455 ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C17 1.349(12) 2_455 ?
C19 H19 0.9500 . ?
C20 C25 1.390(13) . ?
C20 C21 1.394(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(14) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.23(3) 2 ?
C26 C27 1.425(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.424(2) . ?
C27 H27 0.9500 . ?
C28 C26 1.23(3) 2 ?
C28 H28 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
N1 Ag1 N4 179.03(9) . 2 ?
C2 N1 C3 106.6(2) . . ?
C2 N1 Ag1 127.14(18) . . ?
C3 N1 Ag1 126.23(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F3 B1 F2 110.2(2) . . ?
F3 B1 F1 110.2(2) . . ?
F2 B1 F1 108.8(2) . . ?
F3 B1 F4 109.0(2) . . ?
F2 B1 F4 110.0(2) . . ?
F1 B1 F4 108.6(2) . . ?
C2 N2 C4 108.3(2) . . ?
C2 N2 C5 126.6(2) . . ?
C4 N2 C5 124.8(2) . . ?
N1 C2 N2 109.7(2) . . ?
N1 C2 C1 125.4(2) . . ?
N2 C2 C1 124.8(2) . . ?
C13 N3 C11 108.4(2) . . ?
C13 N3 C10 126.0(2) . . ?
C11 N3 C10 124.9(2) . . ?
C4 C3 N1 109.3(2) . . ?
C4 C3 H3 125.3 . . ?
N1 C3 H3 125.3 . . ?
C13 N4 C12 106.5(2) . . ?
C13 N4 Ag1 127.07(18) . 2 ?
C12 N4 Ag1 125.92(18) . 2 ?
C3 C4 N2 106.0(2) . . ?
C3 C4 H4 127.0 . . ?
N2 C4 H4 127.0 . . ?
N2 C5 C6 110.7(2) . . ?
N2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C16 C6 C7 118.8(2) . . ?
C16 C6 C5 120.8(2) . . ?
C7 C6 C5 120.4(2) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C15 C9 C8 119.3(2) . . ?
C15 C9 C10 120.6(2) . . ?
C8 C9 C10 120.0(2) . . ?
N3 C10 C9 110.2(2) . . ?
N3 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 N3 105.9(2) . . ?
C12 C11 H11 127.0 . . ?
N3 C11 H11 127.0 . . ?
C11 C12 N4 109.2(2) . . ?
C11 C12 H12 125.4 . . ?
N4 C12 H12 125.4 . . ?
N4 C13 N3 110.0(2) . . ?
N4 C13 C14 125.3(2) . . ?
N3 C13 C14 124.7(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 C16 120.1(2) . . ?
C9 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C6 C16 C15 120.8(2) . . ?
C6 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C19 C17 C18 120.9(8) 2_455 . ?
C19 C17 H17 119.6 2_455 . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C19 C18 118.2(7) 2_455 . ?
C17 C19 H19 120.9 2_455 . ?
C18 C19 H19 120.9 . . ?
C25 C20 C21 120.7(9) . . ?
C25 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 119.4(12) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 117.6(13) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C24 C23 C22 124.6(11) . . ?
C24 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
C23 C24 C25 116.9(11) . . ?
C23 C24 H24 121.5 . . ?
C25 C24 H24 121.5 . . ?
C24 C25 C20 120.8(10) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C28 C26 C27 116(2) 2 . ?
C28 C26 H26 121.9 2 . ?
C27 C26 H26 121.9 . . ?
C28 C27 C26 118(2) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
C26 C28 C27 126(2) 2 . ?
C26 C28 H28 117.1 2 . ?
C27 C28 H28 117.1 . . ?

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
C3 N1 C2 N2 1.0(3) . . . . ?
Ag1 N1 C2 N2 178.17(16) . . . . ?
C3 N1 C2 C1 -178.0(2) . . . . ?
Ag1 N1 C2 C1 -0.8(4) . . . . ?
C4 N2 C2 N1 -0.9(3) . . . . ?
C5 N2 C2 N1 -175.1(2) . . . . ?
C4 N2 C2 C1 178.1(2) . . . . ?
C5 N2 C2 C1 3.8(4) . . . . ?
C2 N1 C3 C4 -0.7(3) . . . . ?
Ag1 N1 C3 C4 -177.95(18) . . . . ?
N1 C3 C4 N2 0.2(3) . . . . ?
C2 N2 C4 C3 0.4(3) . . . . ?
C5 N2 C4 C3 174.8(2) . . . . ?
C2 N2 C5 C6 76.3(3) . . . . ?
C4 N2 C5 C6 -97.0(3) . . . . ?
N2 C5 C6 C16 -116.8(3) . . . . ?
N2 C5 C6 C7 63.3(3) . . . . ?
C16 C6 C7 C8 2.4(4) . . . . ?
C5 C6 C7 C8 -177.6(3) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C7 C8 C9 C15 -2.0(4) . . . . ?
C7 C8 C9 C10 176.5(3) . . . . ?
C13 N3 C10 C9 -73.7(3) . . . . ?
C11 N3 C10 C9 95.7(3) . . . . ?
C15 C9 C10 N3 114.1(3) . . . . ?
C8 C9 C10 N3 -64.4(3) . . . . ?
C13 N3 C11 C12 -0.7(3) . . . . ?
C10 N3 C11 C12 -171.6(2) . . . . ?
N3 C11 C12 N4 0.3(3) . . . . ?
C13 N4 C12 C11 0.3(3) . . . . ?
Ag1 N4 C12 C11 172.89(19) 2 . . . ?
C12 N4 C13 N3 -0.7(3) . . . . ?
Ag1 N4 C13 N3 -173.24(17) 2 . . . ?
C12 N4 C13 C14 178.6(3) . . . . ?
Ag1 N4 C13 C14 6.1(4) 2 . . . ?
C11 N3 C13 N4 0.9(3) . . . . ?
C10 N3 C13 N4 171.7(2) . . . . ?
C11 N3 C13 C14 -178.4(3) . . . . ?
C10 N3 C13 C14 -7.6(4) . . . . ?
C8 C9 C15 C16 2.2(4) . . . . ?
C10 C9 C15 C16 -176.3(2) . . . . ?
C7 C6 C16 C15 -2.2(4) . . . . ?
C5 C6 C16 C15 177.8(2) . . . . ?
C9 C15 C16 C6 -0.1(4) . . . . ?
C19 C17 C18 C19 -2.9(17) 2_455 . . . ?
C17 C18 C19 C17 2.9(17) . . . 2_455 ?
C25 C20 C21 C22 0.3(14) . . . . ?
C20 C21 C22 C23 0.1(14) . . . . ?
C21 C22 C23 C24 -1.3(17) . . . . ?
C22 C23 C24 C25 1.9(17) . . . . ?
C23 C24 C25 C20 -1.4(15) . . . . ?
C21 C20 C25 C24 0.3(14) . . . . ?
C28 C26 C27 C28 6(4) 2 . . . ?
C26 C27 C28 C26 -6(4) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.113
_iucr_refine_instruction_details 
;
TITL mo_MD214_Benz_0m in P-1
CELL 0.71073 7.1020 12.3884 12.7937 72.237 89.284 89.239
ZERR 1.0000 0.0018 0.0032 0.0033 0.004 0.004 0.004
LATT 1
SFAC C H B N F AG
UNIT 38 42 2 8 8 2
MERG 2
OMIT 0 2 2
OMIT 1 3 5
FMAP 2
GRID
PLAN 5
TEMP -173
SIZE 0.202 0.189 0.177
DFIX 1.39 0.002 C17 C18
DFIX 1.39 0.002 C18 C19
DFIX 1.425 0.002 C26 C27
DFIX 1.425 0.002 C27 C28
FLAT 0.008 C26 C27 C28
FLAT 0.008 C17 C18 C19
HTAB
BOND $H
CONF
SUMP 1 0 1 2 1 3 2 4
SIMU 0.008 0.01
DELU 0.008 0.005
L.S. 20
ACTA 53
WGHT    0.045100    0.624700
FVAR       0.17175   0.27645   0.13071   0.29644
AG1   6    0.003219    0.178573    0.186498    11.00000    0.02033    0.01467 =
         0.01593    0.00039   -0.00209    0.00066
F1    5   -0.643274    0.288835    0.227175    11.00000    0.02371    0.02184 =
         0.03607   -0.00155   -0.01460   -0.00318
N1    4   -0.078403    0.313399    0.050185    11.00000    0.01888    0.01694 =
         0.01585   -0.00205   -0.00036   -0.00133
C1    1    0.226434    0.336310   -0.056169    11.00000    0.01772    0.02546 =
         0.02367   -0.00339   -0.00086    0.00407
AFIX 137
H1A   2    0.287237    0.302683    0.014888    11.00000   -1.50000
H1B   2    0.292801    0.405429   -0.097078    11.00000   -1.50000
H1C   2    0.230697    0.282075   -0.098168    11.00000   -1.50000
AFIX   0
B1    3   -0.504361    0.301688    0.298404    11.00000    0.01580    0.01728 =
         0.01537   -0.00227    0.00006   -0.00073
F2    5   -0.445536    0.413865    0.264723    11.00000    0.02683    0.02000 =
         0.02795   -0.00586    0.00059   -0.00744
N2    4   -0.076996    0.445622   -0.109868    11.00000    0.01696    0.01537 =
         0.01288   -0.00259   -0.00012   -0.00035
C2    1    0.026441    0.364830   -0.038135    11.00000    0.01554    0.01742 =
         0.01329   -0.00332   -0.00169   -0.00001
F3    5   -0.574423    0.272874    0.405144    11.00000    0.03127    0.03170 =
         0.02266   -0.00243    0.01162    0.00529
N3    4   -0.093600    0.122293   -0.449444    11.00000    0.01812    0.01574 =
         0.01591   -0.00094   -0.00200   -0.00079
C3    1   -0.255810    0.363071    0.031931    11.00000    0.01673    0.02051 =
         0.01481   -0.00268    0.00029    0.00051
AFIX  43
H3    2   -0.360390    0.342853    0.080760    11.00000   -1.20000
AFIX   0
F4    5   -0.352832    0.229587    0.294329    11.00000    0.02179    0.02906 =
         0.02122   -0.00560   -0.00043    0.01086
N4    4   -0.087790   -0.042586   -0.321177    11.00000    0.01696    0.01670 =
         0.01790   -0.00059   -0.00170    0.00005
C4    1   -0.256751    0.445150   -0.066659    11.00000    0.01645    0.02150 =
         0.01439   -0.00336    0.00023    0.00237
AFIX  43
H4    2   -0.359805    0.492613   -0.099353    11.00000   -1.20000
AFIX   0
C5    1   -0.017663    0.515548   -0.220684    11.00000    0.02021    0.01523 =
         0.01398   -0.00214    0.00255   -0.00157
AFIX  23
H5A   2    0.111851    0.543006   -0.217757    11.00000   -1.20000
H5B   2   -0.102260    0.582405   -0.246136    11.00000   -1.20000
AFIX   0
C6    1   -0.023357    0.447586   -0.300892    11.00000    0.01933    0.01719 =
         0.01180   -0.00101    0.00101   -0.00231
C7    1   -0.193357    0.405751   -0.324798    11.00000    0.01706    0.03967 =
         0.02576   -0.01612    0.00263   -0.00144
AFIX  43
H7    2   -0.307018    0.422408   -0.292643    11.00000   -1.20000
AFIX   0
C8    1   -0.197944    0.339913   -0.395240    11.00000    0.01666    0.03867 =
         0.02477   -0.01595   -0.00010   -0.00338
AFIX  43
H8    2   -0.314563    0.311518   -0.410624    11.00000   -1.20000
AFIX   0
C9    1   -0.032683    0.315257   -0.443466    11.00000    0.01946    0.01527 =
         0.01114   -0.00016   -0.00048   -0.00091
C10   1   -0.037468    0.237706   -0.515289    11.00000    0.02191    0.01439 =
         0.01314   -0.00075    0.00082   -0.00142
AFIX  23
H10A  2   -0.128144    0.268115   -0.575569    11.00000   -1.20000
H10B  2    0.088591    0.234774   -0.548287    11.00000   -1.20000
AFIX   0
C11   1   -0.274503    0.081221   -0.440925    11.00000    0.01731    0.02177 =
         0.02185    0.00087   -0.00529   -0.00235
AFIX  43
H11   2   -0.380877    0.116976   -0.482040    11.00000   -1.20000
AFIX   0
C12   1   -0.269418   -0.021163   -0.361443    11.00000    0.01869    0.02025 =
         0.02443   -0.00107   -0.00039   -0.00456
AFIX  43
H12   2   -0.373675   -0.070081   -0.337433    11.00000   -1.20000
AFIX   0
C13   1    0.014658    0.046406   -0.375762    11.00000    0.01672    0.01543 =
         0.01818   -0.00226    0.00071    0.00065
C14   1    0.218153    0.061426   -0.357819    11.00000    0.01616    0.02376 =
         0.03079    0.00019   -0.00150    0.00165
AFIX 137
H14A  2    0.231530    0.111895   -0.312491    11.00000   -1.50000
H14B  2    0.281183    0.094672   -0.428760    11.00000   -1.50000
H14C  2    0.275669   -0.012404   -0.320397    11.00000   -1.50000
AFIX   0
C15   1    0.135806    0.360009   -0.423161    11.00000    0.01848    0.01832 =
         0.02292   -0.00631    0.00688   -0.00175
AFIX  43
H15   2    0.248584    0.345847   -0.457718    11.00000   -1.20000
AFIX   0
C16   1    0.140199    0.425825   -0.352075    11.00000    0.01654    0.01832 =
         0.02234   -0.00664    0.00306   -0.00285
AFIX  43
H16   2    0.256322    0.456106   -0.338510    11.00000   -1.20000
PART 1
AFIX   0
C17   1   -0.438064    0.038893   -0.106691    21.00000    0.01841
AFIX  43
H17   2   -0.397244    0.068192   -0.180885    21.00000   -1.20000
AFIX   0
C18   1   -0.434209    0.107600   -0.038815    21.00000    0.01830
AFIX  43
H18   2   -0.385270    0.182048   -0.066210    21.00000   -1.20000
AFIX   0
C19   1   -0.500998    0.068836    0.068605    21.00000    0.01893
AFIX  43
H19   2   -0.503657    0.116914    0.113980    21.00000   -1.20000
PART -2
AFIX   0
C20   1   -0.095763    0.141441   -0.132623    41.00000    0.01797
AFIX  43
H20   2   -0.039157    0.187277   -0.198649    41.00000   -1.20000
AFIX   0
C21   1    0.008364    0.054235   -0.061230    41.00000    0.02228
AFIX  43
H21   2    0.135465    0.040796   -0.078148    41.00000   -1.20000
AFIX   0
C22   1   -0.076052   -0.013299    0.035554    41.00000    0.02903
AFIX  43
H22   2   -0.008480   -0.073267    0.085818    41.00000   -1.20000
AFIX   0
C23   1   -0.260225    0.010240    0.055285    41.00000    0.03348
AFIX  43
H23   2   -0.318615   -0.036526    0.120258    41.00000   -1.20000
AFIX   0
C24   1   -0.366689    0.097200   -0.012731    41.00000    0.03113
AFIX  43
H24   2   -0.492656    0.111569    0.005526    41.00000   -1.20000
AFIX   0
C25   1   -0.281482    0.162111   -0.108320    41.00000    0.02206
AFIX  43
H25   2   -0.350583    0.221656   -0.158133    41.00000   -1.20000
PART 5
AFIX   0
C26   1   -0.145588    0.080420   -0.038491    31.00000    0.02808
AFIX  43
H26   2   -0.242430    0.135996   -0.061487    31.00000   -1.20000
AFIX   0
C27   1   -0.152994   -0.005488    0.065054    31.00000    0.02107
AFIX  43
H27   2   -0.260696   -0.013721    0.111514    31.00000   -1.20000
AFIX   0
C28   1    0.006598   -0.078615    0.096543    31.00000    0.02650
AFIX  43
H28   2    0.005781   -0.130549    0.168633    31.00000   -1.20000
HKLF 4
 
REM  mo_MD214_Benz_0m in P-1
REM R1 =  0.0372 for   5125 Fo > 4sig(Fo)  and  0.0510 for all   6181 data
REM    288 parameters refined using    249 restraints
 
END  
     
WGHT      0.0462      0.4689 
REM Highest difference peak  0.887,  deepest hole -0.545,  1-sigma level  0.113
Q1    1   0.0674  0.0495 -0.0906  11.00000  0.05    0.89
Q2    1  -0.4586  0.0927  0.0391  11.00000  0.05    0.76
Q3    1  -0.3865  0.0637 -0.1243  11.00000  0.05    0.73
Q4    1  -0.5396  0.0391  0.0917  11.00000  0.05    0.70
Q5    1  -0.0112  0.0130  0.0126  11.00000  0.05    0.68
;
#======================================================================
_database_code_depnum_ccdc_archive 'CCDC 984257'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C:

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Difluorobenzene Solvate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 Ag2 N8, C6 H4 F2, 2(B F4)'
_chemical_formula_sum            'C38 H40 Ag2 B2 F10 N8'
_chemical_formula_weight         1036.14

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.0814(11)
_cell_length_b                   12.445(2)
_cell_length_c                   12.837(2)
_cell_angle_alpha                71.505(2)
_cell_angle_beta                 89.185(2)
_cell_angle_gamma                89.430(2)
_cell_volume                     1072.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6839
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      30.51

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             518
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8816
_exptl_absorpt_correction_T_max  0.9071
_exptl_absorpt_process_details   'Symmetry-related measurements'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15820
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         30.74
_reflns_number_total             6139
_reflns_number_gt                5607
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour,2001;Atwood & Barbour,2003)'
_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)+(0.0384P)²+2.9671P] 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         6139
_refine_ls_number_parameters     291
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.154
_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
Ag1 Ag 0.00575(3) 0.18162(2) 0.18917(2) 0.01909(8) Uani 1 1 d . . .
N1 N 0.0897(4) 0.0441(2) 0.3216(2) 0.0191(5) Uani 1 1 d . . .
F2 F 0.5538(3) 0.41652(18) 0.26382(19) 0.0279(5) Uani 1 1 d . . .
C3 C 0.2716(5) 0.0210(3) 0.3614(3) 0.0233(7) Uani 1 1 d . . .
H3 H 0.3773 0.0694 0.3371 0.028 Uiso 1 1 calc R . .
C4 C 0.2750(5) -0.0816(3) 0.4406(3) 0.0252(7) Uani 1 1 d . . .
H4 H 0.3812 -0.1177 0.4819 0.030 Uiso 1 1 calc R . .
F3 F 0.6487(3) 0.23279(19) 0.29515(17) 0.0271(4) Uani 1 1 d . . .
N2 N 0.0928(4) -0.1230(2) 0.4493(2) 0.0177(5) Uani 1 1 d . . .
F4 F 0.4287(3) 0.2744(2) 0.40663(19) 0.0336(5) Uani 1 1 d . . .
C2 C -0.0146(4) -0.0448(3) 0.3762(3) 0.0178(6) Uani 1 1 d . . .
C1 C -0.2189(5) -0.0596(3) 0.3591(3) 0.0276(7) Uani 1 1 d . . .
H1A H -0.2753 0.0141 0.3195 0.041 Uiso 1 1 calc R . .
H1B H -0.2826 -0.0911 0.4305 0.041 Uiso 1 1 calc R . .
H1C H -0.2335 -0.1114 0.3161 0.041 Uiso 1 1 calc R . .
F1 F 0.3561(3) 0.29039(18) 0.2293(2) 0.0318(5) Uani 1 1 d . . .
C5 C 0.0355(5) -0.2381(3) 0.5147(3) 0.0205(6) Uani 1 1 d . . .
H5A H -0.0912 -0.2357 0.5475 0.025 Uiso 1 1 calc R . .
H5B H 0.1258 -0.2695 0.5751 0.025 Uiso 1 1 calc R . .
C6 C 0.0310(4) -0.3139(3) 0.4422(3) 0.0171(6) Uani 1 1 d . . .
C7 C 0.1966(5) -0.3357(3) 0.3916(3) 0.0261(7) Uani 1 1 d . . .
H7 H 0.3130 -0.3054 0.4050 0.031 Uiso 1 1 calc R . .
C8 C 0.1927(5) -0.4009(3) 0.3221(3) 0.0255(7) Uani 1 1 d . . .
H8 H 0.3066 -0.4156 0.2889 0.031 Uiso 1 1 calc R . .
C9 C 0.0226(4) -0.4455(3) 0.3004(3) 0.0170(6) Uani 1 1 d . . .
C15 C -0.1413(5) -0.4255(3) 0.3528(3) 0.0210(6) Uani 1 1 d . . .
H15 H -0.2575 -0.4569 0.3407 0.025 Uiso 1 1 calc R . .
C16 C -0.1370(5) -0.3602(3) 0.4227(3) 0.0213(6) Uani 1 1 d . . .
H16 H -0.2503 -0.3471 0.4574 0.026 Uiso 1 1 calc R . .
C10 C 0.0178(5) -0.5129(3) 0.2217(3) 0.0182(6) Uani 1 1 d . . .
H10A H 0.1023 -0.5796 0.2483 0.022 Uiso 1 1 calc R . .
H10B H -0.1121 -0.5408 0.2193 0.022 Uiso 1 1 calc R . .
N3 N 0.0772(4) -0.4449(2) 0.1106(2) 0.0168(5) Uani 1 1 d . . .
C11 C 0.2581(5) -0.4414(3) 0.0688(3) 0.0206(6) Uani 1 1 d . . .
H11 H 0.3625 -0.4869 0.1029 0.025 Uiso 1 1 calc R . .
C12 C 0.2573(5) -0.3596(3) -0.0317(3) 0.0219(6) Uani 1 1 d . . .
H12 H 0.3626 -0.3382 -0.0803 0.026 Uiso 1 1 calc R . .
N4 N 0.0780(4) -0.3131(2) -0.0510(2) 0.0186(5) Uani 1 1 d . . .
C13 C -0.0274(4) -0.3660(3) 0.0371(3) 0.0178(6) Uani 1 1 d . . .
C14 C -0.2301(5) -0.3418(3) 0.0542(3) 0.0262(7) Uani 1 1 d . . .
H14A H -0.2397 -0.2958 0.1034 0.039 Uiso 1 1 calc R . .
H14B H -0.2973 -0.4134 0.0870 0.039 Uiso 1 1 calc R . .
H14C H -0.2866 -0.3005 -0.0167 0.039 Uiso 1 1 calc R . .
B1 B 0.4967(5) 0.3039(3) 0.2996(3) 0.0182(7) Uani 1 1 d . . .
C17 C 0.422(3) -0.0449(16) 0.1054(13) 0.041(6) Uiso 0.170(5) 1 d PD . 2
H17 H 0.3708 -0.0734 0.1777 0.049 Uiso 0.170(5) 1 calc PR . 2
C18 C 0.412(3) -0.1055(14) 0.0333(15) 0.035(5) Uiso 0.170(5) 1 d PD . 2
H18 H 0.3528 -0.1774 0.0533 0.042 Uiso 0.170(5) 1 calc PR . 2
C19 C 0.492(4) -0.0588(15) -0.0687(14) 0.041(6) Uiso 0.170(5) 1 d PD . 2
F5 F 0.480(3) -0.1258(15) -0.1375(14) 0.055(5) Uiso 0.170(5) 1 d PD . 2
C20 C -0.1666(12) 0.0500(7) -0.0474(6) 0.116(5) Uani 0.830(5) 1 d PD . 1
H20 H -0.2850 0.0802 -0.0773 0.140 Uiso 0.830(5) 1 calc PR . 1
C21 C -0.0012(10) 0.0913(6) -0.1010(6) 0.067(2) Uani 0.830(5) 1 d PD . 1
H21 H 0.0032 0.1530 -0.1676 0.081 Uiso 0.830(5) 1 calc PR . 1
C22 C 0.1571(8) 0.0361(7) -0.0505(6) 0.076(2) Uani 0.830(5) 1 d PD . 1
F6 F 0.3245(8) 0.0872(7) -0.1011(6) 0.130(3) Uani 0.830(5) 1 d PD . 1


_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 N1 2.082(3) . ?
Ag1 N4 2.084(3) 2 ?
N1 C2 1.331(4) . ?
N1 C3 1.386(4) . ?
F2 B1 1.392(4) . ?
C3 C4 1.356(5) . ?
C3 H3 0.9500 . ?
C4 N2 1.384(4) . ?
C4 H4 0.9500 . ?
F3 B1 1.398(4) . ?
N2 C2 1.353(4) . ?
N2 C5 1.470(4) . ?
F4 B1 1.386(4) . ?
C2 C1 1.489(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
F1 B1 1.399(4) . ?
C5 C6 1.521(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C16 1.387(4) . ?
C6 C7 1.398(5) . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(5) . ?
C8 H8 0.9500 . ?
C9 C15 1.393(4) . ?
C9 C10 1.505(4) . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C10 N3 1.467(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N3 C13 1.350(4) . ?
N3 C11 1.377(4) . ?
C11 C12 1.367(5) . ?
C11 H11 0.9500 . ?
C12 N4 1.382(4) . ?
C12 H12 0.9500 . ?
N4 C13 1.335(4) . ?
N4 Ag1 2.084(3) 2 ?
C13 C14 1.491(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C19 1.370(2) 2_655 ?
C17 C18 1.370(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(2) . ?
C18 H18 0.9500 . ?
C19 C17 1.370(2) 2_655 ?
C19 F5 1.399(2) . ?
C20 C21 1.369(2) . ?
C20 C22 1.371(2) 2 ?
C20 H20 0.9500 . ?
C21 C22 1.368(2) . ?
C21 H21 0.9500 . ?
C22 C20 1.371(2) 2 ?
C22 F6 1.401(2) . ?

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
N1 Ag1 N4 176.66(11) . 2 ?
C2 N1 C3 106.5(3) . . ?
C2 N1 Ag1 126.9(2) . . ?
C3 N1 Ag1 126.2(2) . . ?
C4 C3 N1 109.2(3) . . ?
C4 C3 H3 125.4 . . ?
N1 C3 H3 125.4 . . ?
C3 C4 N2 106.3(3) . . ?
C3 C4 H4 126.8 . . ?
N2 C4 H4 126.8 . . ?
C2 N2 C4 107.7(3) . . ?
C2 N2 C5 126.5(3) . . ?
C4 N2 C5 125.2(3) . . ?
N1 C2 N2 110.3(3) . . ?
N1 C2 C1 125.8(3) . . ?
N2 C2 C1 123.9(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C5 C6 109.9(3) . . ?
N2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C16 C6 C7 118.7(3) . . ?
C16 C6 C5 121.0(3) . . ?
C7 C6 C5 120.2(3) . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C15 C9 C8 118.4(3) . . ?
C15 C9 C10 121.1(3) . . ?
C8 C9 C10 120.5(3) . . ?
C16 C15 C9 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C9 C15 H15 119.6 . . ?
C6 C16 C15 120.7(3) . . ?
C6 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
N3 C10 C9 111.6(2) . . ?
N3 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C13 N3 C11 108.2(3) . . ?
C13 N3 C10 126.4(3) . . ?
C11 N3 C10 125.0(3) . . ?
C12 C11 N3 106.3(3) . . ?
C12 C11 H11 126.9 . . ?
N3 C11 H11 126.9 . . ?
C11 C12 N4 108.8(3) . . ?
C11 C12 H12 125.6 . . ?
N4 C12 H12 125.6 . . ?
C13 N4 C12 106.8(3) . . ?
C13 N4 Ag1 127.2(2) . 2 ?
C12 N4 Ag1 126.0(2) . 2 ?
N4 C13 N3 110.0(3) . . ?
N4 C13 C14 125.8(3) . . ?
N3 C13 C14 124.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F4 B1 F2 110.4(3) . . ?
F4 B1 F3 108.9(3) . . ?
F2 B1 F3 110.2(3) . . ?
F4 B1 F1 110.4(3) . . ?
F2 B1 F1 108.4(3) . . ?
F3 B1 F1 108.5(3) . . ?
C19 C17 C18 117.1(14) 2_655 . ?
C19 C17 H17 121.4 2_655 . ?
C18 C17 H17 121.4 . . ?
C19 C18 C17 117.5(14) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C18 C19 C17 125.3(12) . 2_655 ?
C18 C19 F5 114.5(16) . . ?
C17 C19 F5 120.2(17) 2_655 . ?
C21 C20 C22 118.3(8) . 2 ?
C21 C20 H20 120.8 . . ?
C22 C20 H20 120.8 2 . ?
C22 C21 C20 114.1(7) . . ?
C22 C21 H21 122.9 . . ?
C20 C21 H21 122.9 . . ?
C21 C22 C20 127.5(6) . 2 ?
C21 C22 F6 112.8(7) . . ?
C20 C22 F6 119.1(7) 2 . ?

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 C3 C4 -0.5(4) . . . . ?
Ag1 N1 C3 C4 -173.7(3) . . . . ?
N1 C3 C4 N2 0.5(4) . . . . ?
C3 C4 N2 C2 -0.3(4) . . . . ?
C3 C4 N2 C5 171.6(3) . . . . ?
C3 N1 C2 N2 0.3(4) . . . . ?
Ag1 N1 C2 N2 173.4(2) . . . . ?
C3 N1 C2 C1 -178.3(3) . . . . ?
Ag1 N1 C2 C1 -5.2(5) . . . . ?
C4 N2 C2 N1 0.0(4) . . . . ?
C5 N2 C2 N1 -171.7(3) . . . . ?
C4 N2 C2 C1 178.6(3) . . . . ?
C5 N2 C2 C1 6.9(5) . . . . ?
C2 N2 C5 C6 74.8(4) . . . . ?
C4 N2 C5 C6 -95.6(4) . . . . ?
N2 C5 C6 C16 -115.5(3) . . . . ?
N2 C5 C6 C7 62.9(4) . . . . ?
C16 C6 C7 C8 0.9(5) . . . . ?
C5 C6 C7 C8 -177.5(3) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 C15 -1.9(5) . . . . ?
C7 C8 C9 C10 177.8(3) . . . . ?
C8 C9 C15 C16 1.8(5) . . . . ?
C10 C9 C15 C16 -177.9(3) . . . . ?
C7 C6 C16 C15 -1.0(5) . . . . ?
C5 C6 C16 C15 177.4(3) . . . . ?
C9 C15 C16 C6 -0.3(5) . . . . ?
C15 C9 C10 N3 117.9(3) . . . . ?
C8 C9 C10 N3 -61.8(4) . . . . ?
C9 C10 N3 C13 -77.2(4) . . . . ?
C9 C10 N3 C11 94.5(4) . . . . ?
C13 N3 C11 C12 -0.7(4) . . . . ?
C10 N3 C11 C12 -173.7(3) . . . . ?
N3 C11 C12 N4 0.2(4) . . . . ?
C11 C12 N4 C13 0.3(4) . . . . ?
C11 C12 N4 Ag1 178.3(2) . . . 2 ?
C12 N4 C13 N3 -0.7(4) . . . . ?
Ag1 N4 C13 N3 -178.7(2) 2 . . . ?
C12 N4 C13 C14 178.5(3) . . . . ?
Ag1 N4 C13 C14 0.6(5) 2 . . . ?
C11 N3 C13 N4 0.9(4) . . . . ?
C10 N3 C13 N4 173.8(3) . . . . ?
C11 N3 C13 C14 -178.3(3) . . . . ?
C10 N3 C13 C14 -5.4(5) . . . . ?
C19 C17 C18 C19 1(4) 2_655 . . . ?
C17 C18 C19 C17 -1(5) . . . 2_655 ?
C17 C18 C19 F5 179.3(18) . . . . ?
C22 C20 C21 C22 2.7(14) 2 . . . ?
C20 C21 C22 C20 -3.0(16) . . . 2 ?
C20 C21 C22 F6 -174.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.125
_iucr_refine_instruction_details 
;
TITL mo_MDPM8DFBz_0m in P-1
CELL 0.71073 7.0814 12.4447 12.8372 71.505 89.185 89.430
ZERR 1.0000 0.0011 0.0020 0.0020 0.002 0.002 0.002
LATT 1
SFAC C H B N F AG
UNIT 38 40 2 8 10 2
MERG 2
FMAP 2
GRID
PLAN 5
TEMP -100
SIZE 0.13 0.13 0.1
EQIV $1 1-X,-Y,-Z
EQIV $2 -X,-Y,-Z
FLAT C17 > F5
DFIX 1.37 0.002 C17 C18
DFIX 1.37 0.002 C18 C19
DFIX 1.40 0.002 C19 F5
DFIX 1.37 0.002 C17 C19_$1
DFIX 2.77 0.05 C17 C17_$1
DFIX 2.77 0.05 C18 C18_$1
DFIX 2.70 0.05 C19 C19_$1
FLAT C20 > F6
DFIX 1.37 0.002 C20 C21
DFIX 1.37 0.002 C21 C22
DFIX 1.40 0.002 C22 F6
DFIX 1.37 0.002 C20 C22_$2
DFIX 2.77 0.05 C20 C20_$2
DFIX 2.77 0.05 C21 C21_$2
DFIX 2.70 0.05 C22 C22_$2
ISOR C18
OMIT  2 6 7
OMIT  -3 2 1
OMIT  -1 -5 5
OMIT 1 3 1
HTAB
BOND $H
CONF
L.S. 20
ACTA 52
WGHT    0.038400    2.967100
FVAR       0.15336   0.83006   0.00000
AG1   6    0.005754    0.181616    0.189167    11.00000    0.01979    0.01630 =
         0.01935   -0.00301   -0.00149    0.00057
N1    4    0.089713    0.044067    0.321561    11.00000    0.01909    0.01858 =
         0.02003   -0.00676    0.00015   -0.00020
F2    5    0.553811    0.416520    0.263820    11.00000    0.02680    0.02320 =
         0.03192   -0.00608   -0.00187   -0.00793
C3    1    0.271638    0.021009    0.361425    11.00000    0.01913    0.02010 =
         0.02647   -0.00117   -0.00279   -0.00292
AFIX  43
H3    2    0.377263    0.069396    0.337132    11.00000   -1.20000
AFIX   0
C4    1    0.274968   -0.081558    0.440593    11.00000    0.02068    0.02332 =
         0.02625    0.00019   -0.00592   -0.00320
AFIX  43
H4    2    0.381188   -0.117731    0.481872    11.00000   -1.20000
AFIX   0
F3    5    0.648678    0.232792    0.295146    11.00000    0.02227    0.03394 =
         0.02371   -0.00774    0.00075    0.01079
N2    4    0.092794   -0.123020    0.449262    11.00000    0.01862    0.01758 =
         0.01622   -0.00429   -0.00021   -0.00232
F4    5    0.428743    0.274371    0.406627    11.00000    0.03318    0.03731 =
         0.02541   -0.00382    0.01181    0.00722
C2    1   -0.014556   -0.044843    0.376197    11.00000    0.01686    0.01823 =
         0.01831   -0.00610    0.00260    0.00147
C1    1   -0.218941   -0.059562    0.359093    11.00000    0.01714    0.02664 =
         0.03448   -0.00317   -0.00047   -0.00006
AFIX 137
H1A   2   -0.275291    0.014072    0.319476    11.00000   -1.50000
H1B   2   -0.282619   -0.091059    0.430468    11.00000   -1.50000
H1C   2   -0.233455   -0.111389    0.316075    11.00000   -1.50000
AFIX   0
F1    5    0.356076    0.290392    0.229339    11.00000    0.02479    0.02448 =
         0.04385   -0.00676   -0.01544   -0.00250
C5    1    0.035491   -0.238138    0.514687    11.00000    0.02593    0.01877 =
         0.01550   -0.00342    0.00163   -0.00482
AFIX  23
H5A   2   -0.091211   -0.235666    0.547479    11.00000   -1.20000
H5B   2    0.125758   -0.269462    0.575144    11.00000   -1.20000
AFIX   0
C6    1    0.030980   -0.313877    0.442182    11.00000    0.01832    0.01636 =
         0.01572   -0.00387    0.00107   -0.00245
C7    1    0.196579   -0.335683    0.391594    11.00000    0.01762    0.03628 =
         0.02803   -0.01508    0.00122   -0.00572
AFIX  43
H7    2    0.312977   -0.305417    0.405034    11.00000   -1.20000
AFIX   0
C8    1    0.192664   -0.400914    0.322136    11.00000    0.01670    0.03648 =
         0.02565   -0.01330    0.00481   -0.00153
AFIX  43
H8    2    0.306570   -0.415550    0.288894    11.00000   -1.20000
AFIX   0
C9    1    0.022603   -0.445521    0.300388    11.00000    0.01885    0.01494 =
         0.01578   -0.00301    0.00230   -0.00110
C15   1   -0.141331   -0.425510    0.352832    11.00000    0.01600    0.02246 =
         0.02514   -0.00861    0.00420   -0.00332
AFIX  43
H15   2   -0.257487   -0.456920    0.340672    11.00000   -1.20000
AFIX   0
C16   1   -0.136985   -0.360215    0.422656    11.00000    0.01895    0.02162 =
         0.02475   -0.00975    0.00609   -0.00352
AFIX  43
H16   2   -0.250264   -0.347138    0.457426    11.00000   -1.20000
AFIX   0
C10   1    0.017798   -0.512948    0.221663    11.00000    0.02033    0.01541 =
         0.01840   -0.00492    0.00456   -0.00210
AFIX  23
H10A  2    0.102334   -0.579647    0.248288    11.00000   -1.20000
H10B  2   -0.112051   -0.540779    0.219321    11.00000   -1.20000
AFIX   0
N3    4    0.077229   -0.444888    0.110614    11.00000    0.01653    0.01744 =
         0.01579   -0.00440    0.00332   -0.00036
C11   1    0.258053   -0.441433    0.068779    11.00000    0.01671    0.02483 =
         0.01866   -0.00476    0.00181    0.00373
AFIX  43
H11   2    0.362481   -0.486865    0.102949    11.00000   -1.20000
AFIX   0
C12   1    0.257269   -0.359591   -0.031714    11.00000    0.01593    0.02451 =
         0.02221   -0.00321    0.00169    0.00174
AFIX  43
H12   2    0.362633   -0.338165   -0.080335    11.00000   -1.20000
AFIX   0
N4    4    0.078000   -0.313109   -0.050992    11.00000    0.01581    0.02006 =
         0.01976   -0.00593   -0.00197   -0.00009
C13   1   -0.027411   -0.365987    0.037080    11.00000    0.01726    0.01815 =
         0.01831   -0.00625    0.00025    0.00017
C14   1   -0.230103   -0.341847    0.054161    11.00000    0.01743    0.03105 =
         0.02753   -0.00566    0.00117    0.00327
AFIX 137
H14A  2   -0.239711   -0.295790    0.103393    11.00000   -1.50000
H14B  2   -0.297258   -0.413356    0.086972    11.00000   -1.50000
H14C  2   -0.286574   -0.300528   -0.016653    11.00000   -1.50000
AFIX   0
B1    3    0.496714    0.303882    0.299561    11.00000    0.01414    0.02011 =
         0.01889   -0.00424   -0.00085    0.00073
PART 2
C17   1    0.421720   -0.044858    0.105397   -21.00000    0.04120
AFIX  43
H17   2    0.370800   -0.073425    0.177744   -21.00000   -1.20000
AFIX   0
C18   1    0.412497   -0.105525    0.033313   -21.00000    0.03515
AFIX  43
H18   2    0.352835   -0.177365    0.053326   -21.00000   -1.20000
AFIX   0
C19   1    0.492471   -0.058774   -0.068668   -21.00000    0.04147
F5    5    0.479711   -0.125820   -0.137541   -21.00000    0.05507
PART 1
C20   1   -0.166614    0.049985   -0.047382    21.00000    0.09649    0.15804 =
         0.14214   -0.11489   -0.03129    0.02877
AFIX  43
H20   2   -0.284968    0.080227   -0.077264    21.00000   -1.20000
AFIX   0
C21   1   -0.001196    0.091319   -0.101043    21.00000    0.05311    0.08004 =
         0.09022   -0.05608   -0.02729    0.01330
AFIX  43
H21   2    0.003244    0.152954   -0.167552    21.00000   -1.20000
AFIX   0
C22   1    0.157126    0.036112   -0.050523    21.00000    0.06329    0.10093 =
         0.07568   -0.04369    0.00018    0.01384
F6    5    0.324510    0.087156   -0.101127    21.00000    0.07192    0.19253 =
         0.15553   -0.09635   -0.00728    0.00943
HKLF 4
 
REM  mo_MDPM8DFBz_0m in P-1
REM R1 =  0.0459 for   5607 Fo > 4sig(Fo)  and  0.0510 for all   6139 data
REM    291 parameters refined using     16 restraints
 
END  
     
WGHT      0.0384      2.9671 
REM Highest difference peak  1.741,  deepest hole -0.960,  1-sigma level  0.125
Q1    1  -0.0493  0.2284  0.1387  11.00000  0.05    1.74
Q2    1   0.4499 -0.2194  0.1751  11.00000  0.05    1.52
Q3    1   0.0502  0.1173  0.2521  11.00000  0.05    1.23
Q4    1   0.3335 -0.1465  0.0970  11.00000  0.05    1.03
Q5    1  -0.1668  0.1293 -0.1311  11.00000  0.05    1.00
;
#======================================================================

_database_code_depnum_ccdc_archive 'CCDC 984258'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C:

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Toluene Solvate (6)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 Ag2 N8, C7 H7, 2(B F4)'
_chemical_formula_sum            'C39 H43 Ag2 B2 F8 N8'
_chemical_formula_weight         1013.17

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   6.9746(10)
_cell_length_b                   12.0647(17)
_cell_length_c                   13.1454(18)
_cell_angle_alpha                72.422(2)
_cell_angle_beta                 87.762(2)
_cell_angle_gamma                86.363(2)
_cell_volume                     1052.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2330
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.55

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             509
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_process_details   'Symmetry-related measurements'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4849
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         28.15
_reflns_number_total             4849
_reflns_number_gt                4131
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour,2001;Atwood & Barbour,2003)'
_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)+(0.0416P)²+2.7412P] 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         4849
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Ag1 Ag 0.52972(4) 0.67876(2) 0.68826(2) 0.01668(9) Uani 1 1 d . . .
N3 N 0.5602(4) 0.0595(2) 0.6071(2) 0.0149(6) Uani 1 1 d . . .
N1 N 0.5998(4) 0.5439(2) 0.8258(2) 0.0147(6) Uani 1 1 d . . .
N2 N 0.5911(4) 0.3755(2) 0.9522(2) 0.0148(6) Uani 1 1 d . . .
N4 N 0.5566(4) 0.1929(2) 0.4508(2) 0.0161(6) Uani 1 1 d . . .
C4 C 0.7701(5) 0.4171(3) 0.9548(3) 0.0168(7) Uani 1 1 d . . .
H4 H 0.8710 0.3802 1.0016 0.020 Uiso 1 1 calc R . .
C6 C 0.5251(5) 0.1834(3) 0.9400(3) 0.0161(7) Uani 1 1 d . . .
C11 C 0.7409(5) 0.0545(3) 0.5621(3) 0.0162(7) Uani 1 1 d . . .
H11 H 0.8470 0.0035 0.5924 0.019 Uiso 1 1 calc R . .
C5 C 0.5308(5) 0.2590(3) 1.0131(3) 0.0171(7) Uani 1 1 d . . .
H5A H 0.4019 0.2656 1.0457 0.020 Uiso 1 1 calc R . .
H5B H 0.6220 0.2228 1.0712 0.020 Uiso 1 1 calc R . .
C3 C 0.7737(5) 0.5204(3) 0.8778(3) 0.0198(7) Uani 1 1 d . . .
H3 H 0.8791 0.5695 0.8617 0.024 Uiso 1 1 calc R . .
C9 C 0.5115(5) 0.0552(3) 0.7954(3) 0.0162(7) Uani 1 1 d . . .
C14 C 0.2489(5) 0.1790(3) 0.5595(3) 0.0235(8) Uani 1 1 d . . .
H14A H 0.2463 0.2292 0.6060 0.035 Uiso 1 1 calc R . .
H14B H 0.1785 0.1093 0.5945 0.035 Uiso 1 1 calc R . .
H14C H 0.1884 0.2215 0.4918 0.035 Uiso 1 1 calc R . .
C10 C 0.5019(5) -0.0111(3) 0.7147(3) 0.0166(7) Uani 1 1 d . . .
H10A H 0.5872 -0.0826 0.7369 0.020 Uiso 1 1 calc R . .
H10B H 0.3690 -0.0347 0.7131 0.020 Uiso 1 1 calc R . .
C16 C 0.3560(5) 0.1343(3) 0.9276(3) 0.0176(7) Uani 1 1 d . . .
H16 H 0.2446 0.1440 0.9687 0.021 Uiso 1 1 calc R . .
C12 C 0.7364(5) 0.1373(3) 0.4660(3) 0.0170(7) Uani 1 1 d . . .
H12 H 0.8413 0.1544 0.4165 0.020 Uiso 1 1 calc R . .
C13 C 0.4525(5) 0.1439(3) 0.5387(3) 0.0160(7) Uani 1 1 d . . .
C8 C 0.6813(5) 0.1018(3) 0.8099(3) 0.0219(7) Uani 1 1 d . . .
H8 H 0.7939 0.0899 0.7706 0.026 Uiso 1 1 calc R . .
C2 C 0.4927(5) 0.4541(3) 0.8732(3) 0.0151(6) Uani 1 1 d . . .
C1 C 0.2950(5) 0.4398(3) 0.8423(3) 0.0221(7) Uani 1 1 d . . .
H1A H 0.2318 0.5166 0.8095 0.033 Uiso 1 1 calc R . .
H1B H 0.2213 0.3984 0.9059 0.033 Uiso 1 1 calc R . .
H1C H 0.3017 0.3950 0.7911 0.033 Uiso 1 1 calc R . .
C7 C 0.6878(5) 0.1656(3) 0.8811(3) 0.0225(7) Uani 1 1 d . . .
H7 H 0.8048 0.1975 0.8898 0.027 Uiso 1 1 calc R . .
C15 C 0.3489(5) 0.0705(3) 0.8551(3) 0.0186(7) Uani 1 1 d . . .
H15 H 0.2327 0.0375 0.8467 0.022 Uiso 1 1 calc R . .
F3 F -0.0751(3) 0.7795(2) 0.89356(17) 0.0294(5) Uani 1 1 d . . .
F4 F -0.1271(3) 0.78425(19) 0.72214(19) 0.0309(5) Uani 1 1 d . . .
F2 F 0.1693(3) 0.73753(19) 0.79130(16) 0.0259(5) Uani 1 1 d . . .
C19 C 0.1591(8) 0.5571(5) 0.4480(4) 0.0501(13) Uani 1 1 d . . .
C18 C 0.0404(8) 0.5057(5) 0.3956(4) 0.0526(14) Uani 1 1 d . . .
H18 H 0.0677 0.5101 0.3232 0.063 Uiso 1 1 calc R . .
F1 F 0.0423(3) 0.92341(17) 0.75425(17) 0.0232(5) Uani 1 1 d . . .
B1 B 0.0021(5) 0.8073(3) 0.7907(3) 0.0169(7) Uani 1 1 d . . .
C17 C -0.1147(8) 0.4490(5) 0.4463(4) 0.0529(14) Uani 1 1 d . . .
H17 H -0.1935 0.4132 0.4094 0.063 Uiso 1 1 calc R . .
C20 C 0.3217(15) 0.6098(8) 0.3979(7) 0.042(2) Uani 0.50 1 d P . .
H20A H 0.3405 0.5960 0.3284 0.063 Uiso 0.50 1 calc PR . .
H20B H 0.4336 0.5771 0.4422 0.063 Uiso 0.50 1 calc PR . .
H20C H 0.3065 0.6938 0.3877 0.063 Uiso 0.50 1 calc PR . .


_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 N1 2.084(3) . ?
Ag1 N4 2.088(3) 2_666 ?
N3 C13 1.346(4) . ?
N3 C11 1.376(4) . ?
N3 C10 1.471(4) . ?
N1 C2 1.334(4) . ?
N1 C3 1.387(4) . ?
N2 C2 1.352(4) . ?
N2 C4 1.380(4) . ?
N2 C5 1.471(4) . ?
N4 C13 1.337(4) . ?
N4 C12 1.376(4) . ?
N4 Ag1 2.088(3) 2_666 ?
C4 C3 1.348(5) . ?
C4 H4 0.9500 . ?
C6 C16 1.390(5) . ?
C6 C7 1.391(5) . ?
C6 C5 1.514(5) . ?
C11 C12 1.354(5) . ?
C11 H11 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 H3 0.9500 . ?
C9 C8 1.386(5) . ?
C9 C15 1.388(5) . ?
C9 C10 1.515(5) . ?
C14 C13 1.495(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C16 C15 1.398(5) . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C8 C7 1.382(5) . ?
C8 H8 0.9500 . ?
C2 C1 1.487(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
F3 B1 1.387(4) . ?
F4 B1 1.396(4) . ?
F2 B1 1.393(4) . ?
C19 C20 1.379(10) . ?
C19 C18 1.382(8) . ?
C19 C17 1.393(7) 2_566 ?
C18 C17 1.358(8) . ?
C18 H18 0.9500 . ?
F1 B1 1.380(4) . ?
C17 C19 1.393(7) 2_566 ?
C17 H17 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
N1 Ag1 N4 175.94(11) . 2_666 ?
C13 N3 C11 108.4(3) . . ?
C13 N3 C10 126.6(3) . . ?
C11 N3 C10 124.9(3) . . ?
C2 N1 C3 106.0(3) . . ?
C2 N1 Ag1 125.9(2) . . ?
C3 N1 Ag1 127.6(2) . . ?
C2 N2 C4 107.5(3) . . ?
C2 N2 C5 126.2(3) . . ?
C4 N2 C5 125.7(3) . . ?
C13 N4 C12 106.3(3) . . ?
C13 N4 Ag1 128.8(2) . 2_666 ?
C12 N4 Ag1 124.8(2) . 2_666 ?
C3 C4 N2 106.6(3) . . ?
C3 C4 H4 126.7 . . ?
N2 C4 H4 126.7 . . ?
C16 C6 C7 118.9(3) . . ?
C16 C6 C5 120.7(3) . . ?
C7 C6 C5 120.4(3) . . ?
C12 C11 N3 105.9(3) . . ?
C12 C11 H11 127.0 . . ?
N3 C11 H11 127.0 . . ?
N2 C5 C6 109.9(3) . . ?
N2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C4 C3 N1 109.4(3) . . ?
C4 C3 H3 125.3 . . ?
N1 C3 H3 125.3 . . ?
C8 C9 C15 119.4(3) . . ?
C8 C9 C10 120.6(3) . . ?
C15 C9 C10 120.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C10 C9 111.7(3) . . ?
N3 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C6 C16 C15 120.3(3) . . ?
C6 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C11 C12 N4 109.7(3) . . ?
C11 C12 H12 125.2 . . ?
N4 C12 H12 125.2 . . ?
N4 C13 N3 109.7(3) . . ?
N4 C13 C14 125.4(3) . . ?
N3 C13 C14 124.9(3) . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N1 C2 N2 110.4(3) . . ?
N1 C2 C1 125.3(3) . . ?
N2 C2 C1 124.3(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C15 C16 120.2(3) . . ?
C9 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 C17 120.6(6) . 2_566 ?
C18 C19 C17 118.5(5) . 2_566 ?
C17 C18 C19 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
F1 B1 F3 110.7(3) . . ?
F1 B1 F2 110.2(3) . . ?
F3 B1 F2 108.5(3) . . ?
F1 B1 F4 109.1(3) . . ?
F3 B1 F4 110.0(3) . . ?
F2 B1 F4 108.3(3) . . ?
C18 C17 C19 120.6(5) . 2_566 ?
C18 C17 H17 119.7 . . ?
C19 C17 H17 119.7 2_566 . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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 N2 C4 C3 0.6(4) . . . . ?
C5 N2 C4 C3 172.1(3) . . . . ?
C13 N3 C11 C12 -0.3(4) . . . . ?
C10 N3 C11 C12 -176.6(3) . . . . ?
C2 N2 C5 C6 65.4(4) . . . . ?
C4 N2 C5 C6 -104.5(4) . . . . ?
C16 C6 C5 N2 -121.3(3) . . . . ?
C7 C6 C5 N2 56.4(4) . . . . ?
N2 C4 C3 N1 -0.7(4) . . . . ?
C2 N1 C3 C4 0.5(4) . . . . ?
Ag1 N1 C3 C4 -171.7(2) . . . . ?
C13 N3 C10 C9 -78.6(4) . . . . ?
C11 N3 C10 C9 97.1(4) . . . . ?
C8 C9 C10 N3 -56.5(4) . . . . ?
C15 C9 C10 N3 123.0(3) . . . . ?
C7 C6 C16 C15 -1.6(5) . . . . ?
C5 C6 C16 C15 176.1(3) . . . . ?
N3 C11 C12 N4 -0.1(4) . . . . ?
C13 N4 C12 C11 0.4(4) . . . . ?
Ag1 N4 C12 C11 -176.4(2) 2_666 . . . ?
C12 N4 C13 N3 -0.5(4) . . . . ?
Ag1 N4 C13 N3 176.1(2) 2_666 . . . ?
C12 N4 C13 C14 178.0(3) . . . . ?
Ag1 N4 C13 C14 -5.3(5) 2_666 . . . ?
C11 N3 C13 N4 0.5(4) . . . . ?
C10 N3 C13 N4 176.8(3) . . . . ?
C11 N3 C13 C14 -178.1(3) . . . . ?
C10 N3 C13 C14 -1.8(5) . . . . ?
C15 C9 C8 C7 -1.7(5) . . . . ?
C10 C9 C8 C7 177.8(3) . . . . ?
C3 N1 C2 N2 -0.1(4) . . . . ?
Ag1 N1 C2 N2 172.2(2) . . . . ?
C3 N1 C2 C1 -178.5(3) . . . . ?
Ag1 N1 C2 C1 -6.2(5) . . . . ?
C4 N2 C2 N1 -0.3(4) . . . . ?
C5 N2 C2 N1 -171.7(3) . . . . ?
C4 N2 C2 C1 178.1(3) . . . . ?
C5 N2 C2 C1 6.7(5) . . . . ?
C9 C8 C7 C6 0.5(6) . . . . ?
C16 C6 C7 C8 1.2(5) . . . . ?
C5 C6 C7 C8 -176.6(3) . . . . ?
C8 C9 C15 C16 1.2(5) . . . . ?
C10 C9 C15 C16 -178.3(3) . . . . ?
C6 C16 C15 C9 0.4(5) . . . . ?
C20 C19 C18 C17 176.9(7) . . . . ?
C17 C19 C18 C17 -0.9(10) 2_566 . . . ?
C19 C18 C17 C19 1.0(10) . . . 2_566 ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.123
_iucr_refine_instruction_details 
;
TITL P_1 in P-1
CELL 0.71073 6.9746 12.0647 13.1454 72.422 87.762 86.363
ZERR 1.0000 0.0010 0.0017 0.0018 0.002 0.002 0.002
LATT 1
SFAC C H B N F AG
UNIT 39 43 2 8 8 2
MERG 2
OMIT 0 -4 3
FMAP 2
GRID
PLAN 5
TEMP -173
SIZE 0.11 0.134 0.168
HTAB
CONF
BOND $H
L.S. 20
ACTA 54
WGHT    0.041600    2.741200
FVAR       0.19528
AG1   6    0.529719    0.678762    0.688260    11.00000    0.01738    0.01619 =
         0.01389    0.00000   -0.00146   -0.00335
N3    4    0.560219    0.059492    0.607076    11.00000    0.01465    0.01675 =
         0.01231   -0.00253    0.00187   -0.00348
N1    4    0.599812    0.543928    0.825767    11.00000    0.01323    0.01464 =
         0.01515   -0.00306   -0.00087    0.00054
N2    4    0.591110    0.375491    0.952173    11.00000    0.01487    0.01500 =
         0.01409   -0.00310    0.00060   -0.00369
N4    4    0.556625    0.192948    0.450819    11.00000    0.01427    0.01740 =
         0.01419   -0.00115    0.00156   -0.00266
C4    1    0.770073    0.417131    0.954753    11.00000    0.01088    0.02129 =
         0.01751   -0.00368   -0.00447   -0.00345
AFIX  43
H4    2    0.871046    0.380200    1.001634    11.00000   -1.20000
AFIX   0
C6    1    0.525130    0.183444    0.939976    11.00000    0.01818    0.01417 =
         0.01216    0.00207    0.00255   -0.00465
C11   1    0.740904    0.054541    0.562124    11.00000    0.01030    0.02074 =
         0.01604   -0.00334    0.00127   -0.00195
AFIX  43
H11   2    0.847032    0.003501    0.592379    11.00000   -1.20000
AFIX   0
C5    1    0.530787    0.258988    1.013114    11.00000    0.02092    0.01451 =
         0.01470   -0.00195    0.00370   -0.00747
AFIX  23
H5A   2    0.401858    0.265554    1.045732    11.00000   -1.20000
H5B   2    0.622031    0.222773    1.071200    11.00000   -1.20000
AFIX   0
C3    1    0.773709    0.520429    0.877787    11.00000    0.01825    0.01962 =
         0.01962   -0.00251   -0.00109   -0.00384
AFIX  43
H3    2    0.879054    0.569501    0.861690    11.00000   -1.20000
AFIX   0
C9    1    0.511512    0.055184    0.795410    11.00000    0.01846    0.01430 =
         0.01270    0.00071    0.00108   -0.00271
C14   1    0.248889    0.178990    0.559523    11.00000    0.01618    0.02608 =
         0.02410   -0.00208    0.00301   -0.00043
AFIX 137
H14A  2    0.246288    0.229154    0.605973    11.00000   -1.50000
H14B  2    0.178453    0.109324    0.594478    11.00000   -1.50000
H14C  2    0.188437    0.221521    0.491757    11.00000   -1.50000
AFIX   0
C10   1    0.501942   -0.011068    0.714681    11.00000    0.01930    0.01626 =
         0.01261   -0.00092    0.00279   -0.00678
AFIX  23
H10A  2    0.587195   -0.082615    0.736879    11.00000   -1.20000
H10B  2    0.369004   -0.034713    0.713111    11.00000   -1.20000
AFIX   0
C16   1    0.355958    0.134258    0.927636    11.00000    0.01387    0.01941 =
         0.01892   -0.00444    0.00525   -0.00543
AFIX  43
H16   2    0.244578    0.144033    0.968677    11.00000   -1.20000
AFIX   0
C12   1    0.736394    0.137303    0.465969    11.00000    0.01477    0.02049 =
         0.01414   -0.00300    0.00155   -0.00085
AFIX  43
H12   2    0.841343    0.154379    0.416476    11.00000   -1.20000
AFIX   0
C13   1    0.452505    0.143864    0.538718    11.00000    0.01476    0.01691 =
         0.01531   -0.00264   -0.00024   -0.00378
C8    1    0.681309    0.101827    0.809877    11.00000    0.01631    0.03027 =
         0.02183   -0.01152    0.00498   -0.00656
AFIX  43
H8    2    0.793907    0.089915    0.770622    11.00000   -1.20000
AFIX   0
C2    1    0.492678    0.454111    0.873196    11.00000    0.01585    0.01400 =
         0.01525   -0.00446    0.00239   -0.00050
C1    1    0.295032    0.439816    0.842318    11.00000    0.01512    0.02250 =
         0.02774   -0.00543   -0.00291   -0.00280
AFIX 137
H1A   2    0.231835    0.516614    0.809515    11.00000   -1.50000
H1B   2    0.221310    0.398372    0.905946    11.00000   -1.50000
H1C   2    0.301684    0.395042    0.791142    11.00000   -1.50000
AFIX   0
C7    1    0.687827    0.165554    0.881051    11.00000    0.01555    0.02810 =
         0.02587   -0.01015    0.00368   -0.00875
AFIX  43
H7    2    0.804847    0.197527    0.889837    11.00000   -1.20000
AFIX   0
C15   1    0.348942    0.070488    0.855134    11.00000    0.01575    0.02205 =
         0.01741   -0.00456    0.00301   -0.00655
AFIX  43
H15   2    0.232662    0.037544    0.846707    11.00000   -1.20000
AFIX   0
F3    5   -0.075051    0.779514    0.893561    11.00000    0.02794    0.03177 =
         0.02165    0.00017    0.01166    0.00068
F4    5   -0.127129    0.784251    0.722138    11.00000    0.02840    0.02665 =
         0.03639   -0.00434   -0.01388   -0.00943
F2    5    0.169256    0.737527    0.791300    11.00000    0.02102    0.03115 =
         0.02058   -0.00278    0.00318    0.00826
C19   1    0.159133    0.557104    0.447958    11.00000    0.04059    0.06745 =
         0.04141   -0.01583   -0.00396    0.00354
C18   1    0.040430    0.505691    0.395604    11.00000    0.04683    0.08216 =
         0.03188   -0.02247   -0.00763    0.00522
AFIX  43
H18   2    0.067705    0.510086    0.323160    11.00000   -1.20000
AFIX   0
F1    5    0.042268    0.923412    0.754253    11.00000    0.02336    0.01730 =
         0.02602   -0.00060   -0.00017   -0.00889
B1    3    0.002076    0.807315    0.790684    11.00000    0.01254    0.01972 =
         0.01609   -0.00160    0.00136   -0.00400
C17   1   -0.114657    0.448981    0.446338    11.00000    0.04448    0.07897 =
         0.04197   -0.02810   -0.01002    0.00043
AFIX  43
H17   2   -0.193481    0.413155    0.409405    11.00000   -1.20000
AFIX   0
C20   1    0.321674    0.609809    0.397937    10.50000    0.05132    0.04109 =
         0.03674   -0.01417    0.00634   -0.02217
AFIX 137
H20A  2    0.340452    0.595995    0.328400    10.50000   -1.50000
H20B  2    0.433576    0.577120    0.442151    10.50000   -1.50000
H20C  2    0.306478    0.693757    0.387722    10.50000   -1.50000
HKLF 4
 
REM  P_1 in P-1
REM R1 =  0.0412 for   4131 Fo > 4sig(Fo)  and  0.0552 for all   4849 data
REM    274 parameters refined using      0 restraints
 
END  
     
WGHT      0.0400      2.8361 
REM Highest difference peak  0.803,  deepest hole -0.913,  1-sigma level  0.123
Q1    1   0.5400  0.6284  0.6415  11.00000  0.05    0.80
Q2    1   0.5797  0.6006  0.7144  11.00000  0.05    0.79
Q3    1   0.5273  0.7520  0.7237  11.00000  0.05    0.76
Q4    1   0.4661  0.7503  0.6548  11.00000  0.05    0.72
Q5    1   0.6941  0.2024  0.4170  11.00000  0.05    0.60
;
#======================================================================

_database_code_depnum_ccdc_archive 'CCDC 984259'
