Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2004

data_global

#==============================================================================

_journal_coden_Cambridge         222
_journal_name_full               ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?

#=======================================================================

# 1. SUBMISSION DETAILS
#----------------------

_publ_contact_author_name        'Prof Claudio Pettinari'
_publ_contact_author_address     
;
Dipartimento di Scienze Chimiche
University of Camerino
Via S. Agostino 1
Camerino
MC
62032
ITALY
;
_publ_contact_author_email       CLAUDIO.PETTINARI@UNICAM.IT

_publ_contact_letter             
;    ?                                      #<< contact letter
;

_publ_requested_journal          ?
_publ_requested_category         ?

_publ_section_title              
;  Gold derivatives of scorpionates: comparison with
the other coinage metal poly(pyrazolyl)borate analogues
;

_publ_section_title_footnote     
;    ?                                      #<< paper footnote text
;

loop_
_publ_author_name
'Claudio Pettinari'
'John B. Hanna'
'Giancarlo Gioia Lobbia'
'Maura Pellei'
'Carlo Santini'
'Brian W. Skelton'
'Allan H. White'

_publ_section_synopsis           
;    ?                                     #<< synopsis if FI,CI,CM,CO papers
;
_publ_section_abstract           
;    ?                                     #<< abstract text
;
_publ_section_comment            
;    ?                                     #<< scientific commentary text
;

_publ_section_exptl_prep         
;    ?                        #<< material & crystal preparation text
;

_publ_section_exptl_refinement   
;    ?                        #<< crystallographic methods used
;

_publ_section_acknowledgements   
;    ?                                     #<< acknowledgements text
;

_publ_section_references         
;
Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction
of Area Detector Data.  University of Gottingen, Germany.

Siemens (1995). SMART and SAINT. Area-Detector Control and Integration
Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA.

Hall, S.R., King, G.S.D., and Stewart., J.M. (1995).
The Xtal 3.5 User's Manual.  University of Western Australia, Lamb: Perth.
;
_publ_section_figure_captions    
;    ?                                     #<< figure captions
;

#=======================================================================
#  Data block for single structure (one for each study in the paper)
#=======================================================================

data_cpcutp
_database_code_depnum_ccdc_archive 'CCDC 227418'
_audit_creation_method           Xtal3.6
_audit_creation_date             03-07-27
_audit_update_record             ?

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C51 H52 B1 Cu1 N6 P2'
_chemical_formula_moiety         'C33 H37 B Cu N6 P, C18 H15 P'
_chemical_formula_weight         885.32
_chemical_melting_point          ?

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P_a_-3
_symmetry_space_group_name_Hall  -p_2ac_2ab_3

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

_cell_length_a                   21.075(4)
_cell_length_b                   21.075(4)
_cell_length_c                   21.075(4)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     9361(5)
_cell_formula_units_Z            8

_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    8497
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      25.5
_cell_measurement_temperature    150(2)

_exptl_absorpt_coefficient_mu    .576
_exptl_crystal_description       plate
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .08
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .86
_exptl_absorpt_correction_T_max  1

_diffrn_reflns_number            88102
_reflns_number_total             3206
_reflns_Friedel_coverage         0
_reflns_number_gt                1890
_reflns_threshold_expression     'F    > 4.00 sig(F   )'

_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_full        26.35
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measured_fraction_theta_full 1.00
_diffrn_reflns_av_R_equivalents  .12
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .097
_refine_ls_wR_factor_ref         .158
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_number_reflns         1890
_refine_ls_number_parameters     187
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .02
_refine_diff_density_min         -.696
_refine_diff_density_max         1.967

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 408 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 416 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
B ? 0 8 0 .001 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cu ? 0 8 .263 1.266 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 48 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 16 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu .15662(5) .15662(5) .15662(5) .0491(6) Uani ? ? 1.00000 ? ?
B .2390(5) .2390(5) .2390(5) .064(4) Uani ? ? 1.00000 ? ?
N1 .2644(3) .1706(3) .2419(3) .059(4) Uani ? ? 1.00000 ? ?
N2 .2385(3) .1262(3) .2021(3) .057(4) Uani ? ? 1.00000 ? ?
C3 .2694(4) .0719(4) .2108(5) .073(6) Uani ? ? 1.00000 ? ?
C31 .2539(6) .0136(5) .1759(6) .105(8) Uani ? ? 1.00000 ? ?
C4 .3158(4) .0806(5) .2578(5) .083(7) Uani ? ? 1.00000 ? ?
C5 .3105(5) .1436(5) .2768(5) .079(7) Uani ? ? 1.00000 ? ?
C51 .3470(5) .1804(7) .3251(6) .102(9) Uani ? ? 1.00000 ? ?
P1 .09775(10) .09744(10) .09746(10) .0497(9) Uani ? ? 1.00000 ? ?
C11 .1384(3) .0440(4) .0442(4) .057(5) Uani ? ? 1.00000 ? ?
C12 .1911(5) .0648(5) .0129(6) .099(8) Uani ? ? 1.00000 ? ?
C13 .2230(5) .0259(5) -.0299(6) .114(9) Uani ? ? 1.00000 ? ?
C14 .2030(4) -.0320(5) -.0440(5) .084(7) Uani ? ? 1.00000 ? ?
C15 .1512(4) -.0570(4) -.0103(4) .065(5) Uani ? ? 1.00000 ? ?
C16 .1188(4) -.0186(4) .0314(4) .054(4) Uani ? ? 1.00000 ? ?
P2 .39888(10) .10112(10) -.10112(10) .0381(13) Uani ? ? .757(10) ? ?
P2' .4816(3) .0184(3) -.0184(3) .038(4) Uiso ? ? .243(10) ? ?
C21 .3998(3) .1196(3) -.0182(4) .052(4) Uani ? ? 1.00000 ? ?
C22 .3456(4) .1445(4) .0093(5) .068(6) Uani ? ? 1.00000 ? ?
C23 .3431(4) .1575(4) .0726(5) .069(6) Uani ? ? 1.00000 ? ?
C24 .3901(5) .1433(5) .1114(5) .078(6) Uani ? ? 1.00000 ? ?
C25 .4498(5) .1276(5) .0864(4) .074(6) Uani ? ? 1.00000 ? ?
C26 .4533(4) .1128(4) .0213(4) .064(5) Uani ? ? 1.00000 ? ?
H31a .22971 .02792 .13710 .20306 Uiso ? ? 1.00000 ? ?
H31b .23050 -.01090 .20771 .16608 Uiso ? ? 1.00000 ? ?
H31c .29107 -.01027 .16479 .16064 Uiso ? ? 1.00000 ? ?
H4 .34357 .05297 .27445 .14365 Uiso ? ? 1.00000 ? ?
H51a .32178 .19258 .35970 .13542 Uiso ? ? 1.00000 ? ?
H51b .36449 .21826 .30870 .19259 Uiso ? ? 1.00000 ? ?
H51c .38124 .14980 .34283 .14374 Uiso ? ? 1.00000 ? ?
H12 .20954 .10490 .02288 .14189 Uiso ? ? 1.00000 ? ?
H13 .25965 .04396 -.04934 .14120 Uiso ? ? 1.00000 ? ?
H14 .22463 -.06015 -.07525 .09846 Uiso ? ? 1.00000 ? ?
H15 .13229 -.10283 -.01521 .10396 Uiso ? ? 1.00000 ? ?
H16 .07899 -.03910 .05676 .08880 Uiso ? ? 1.00000 ? ?
H22 .31135 .15909 -.01713 .11280 Uiso ? ? 1.00000 ? ?
H23 .30524 .17819 .08997 .09906 Uiso ? ? 1.00000 ? ?
H24 .38866 .14467 .15636 .11953 Uiso ? ? 1.00000 ? ?
H25 .48939 .12157 .11534 .11234 Uiso ? ? 1.00000 ? ?
H26 .49348 .09096 -.00246 .11219 Uiso ? ? 1.00000 ? ?
H .26631 .26631 .26631 .08100 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu .0491(6) .0491(6) .0491(6) .0096(4) .0096(4) .0096(4)
B .064(4) .064(4) .064(4) .002(5) .002(5) .002(5)
N1 .055(4) .066(4) .057(4) .007(3) .006(3) .016(3)
N2 .055(4) .051(4) .064(4) .021(3) .010(3) .018(3)
C3 .055(5) .065(5) .100(7) .009(4) .012(5) .021(5)
C31 .099(8) .060(6) .156(11) .036(6) .011(8) .007(7)
C4 .053(5) .089(7) .106(8) .014(5) -.003(5) .037(6)
C5 .058(5) .096(7) .083(7) .016(5) .000(5) .031(6)
C51 .068(7) .145(11) .094(8) .010(7) -.018(6) .019(8)
P1 .0497(9) .0497(9) .0497(9) .0103(9) .0103(9) .0103(9)
C11 .043(4) .065(5) .063(5) .007(4) .012(3) .009(4)
C12 .065(6) .073(6) .158(11) -.013(5) .050(7) -.017(7)
C13 .102(8) .075(7) .165(12) -.011(6) .100(8) -.032(7)
C14 .062(5) .087(7) .102(8) .014(5) .045(5) -.015(6)
C15 .067(5) .057(5) .070(5) .014(4) .006(4) .013(4)
C16 .051(4) .048(4) .063(5) .005(3) -.001(4) .014(4)
P2 .0381(13) .0381(13) .0381(13) .009(3) -.009(3) -.009(3)
C21 .048(4) .045(4) .062(5) -.010(3) .012(4) -.007(3)
C22 .042(4) .080(6) .081(6) .004(4) -.009(4) -.019(5)
C23 .055(5) .073(6) .079(6) .003(4) -.004(5) -.011(5)
C24 .088(7) .082(7) .065(6) .010(5) .027(5) -.019(5)
C25 .083(6) .083(6) .057(5) .005(5) .006(5) .002(5)
C26 .080(6) .065(5) .047(4) .022(4) -.002(4) -.001(4)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Cu N2 . . 2.075(7) ?
Cu P1 . . 2.156(2) ?
Cu N2 . 5 2.075(7) ?
Cu N2 . 9 2.075(7) ?
B N1 . . 1.539(13) ?
B H . . .996 ?
B N1 . 5 1.539(13) ?
B N1 . 9 1.539(13) ?
N1 N2 . . 1.371(9) ?
N1 C5 . . 1.345(12) ?
N2 C3 . . 1.329(11) ?
C3 C31 . . 1.469(15) ?
C3 C4 . . 1.404(14) ?
C31 H31a . . 1.009 ?
C31 H31b . . .980 ?
C31 H31c . . .960 ?
C4 C5 . . 1.391(15) ?
C4 H4 . . .897 ?
C5 C51 . . 1.493(17) ?
C51 H51a . . .938 ?
C51 H51b . . .945 ?
C51 H51c . . 1.038 ?
P1 C11 . . 1.806(8) ?
P1 C11 . 5 1.813(8) ?
P1 C11 . 9 1.814(8) ?
C11 C12 . . 1.365(13) ?
C11 C16 . . 1.408(11) ?
C12 C13 . . 1.392(17) ?
C12 H12 . . .953 ?
C13 C14 . . 1.325(15) ?
C13 H13 . . .953 ?
C14 C15 . . 1.406(13) ?
C14 H14 . . .997 ?
C15 C16 . . 1.375(12) ?
C15 H15 . . 1.049 ?
C16 H16 . . 1.085 ?
P2 C21 . . 1.790(8) ?
P2 C21 . '6 554' 1.790(8) ?
P2 C21 . 12 1.790(8) ?
C21 C22 . . 1.384(11) ?
C21 C26 . . 1.410(11) ?
C22 C23 . . 1.361(15) ?
C22 H22 . . .963 ?
C23 C24 . . 1.319(14) ?
C23 H23 . . .980 ?
C24 C25 . . 1.404(15) ?
C24 H24 . . .949 ?
C25 C26 . . 1.410(12) ?
C25 H25 . . 1.040 ?
C26 H26 . . 1.086 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
N2 Cu P1 . . . 124.5(2) ?
N2 Cu N2 . . 5 90.9(3) ?
N2 Cu N2 . . 9 90.9(3) ?
P1 Cu N2 . . 5 124.7(2) ?
P1 Cu N2 . . 9 124.6(2) ?
N2 Cu N2 5 . 9 90.9(3) ?
N1 B H . . . 108.5 ?
N1 B N1 . . 5 110.4(7) ?
N1 B N1 . . 9 110.4(7) ?
H B N1 . . 5 108.5 ?
H B N1 . . 9 108.5 ?
N1 B N1 5 . 9 110.4(7) ?
B N1 N2 . . . 118.6(7) ?
B N1 C5 . . . 132.0(8) ?
N2 N1 C5 . . . 109.4(7) ?
Cu N2 N1 . . . 113.7(5) ?
Cu N2 C3 . . . 137.6(6) ?
N1 N2 C3 . . . 107.9(7) ?
N2 C3 C31 . . . 122.8(9) ?
N2 C3 C4 . . . 109.1(8) ?
C31 C3 C4 . . . 128.1(9) ?
C3 C31 H31a . . . 105.6 ?
C3 C31 H31b . . . 102.2 ?
C3 C31 H31c . . . 112.2 ?
H31a C31 H31b . . . 117.3 ?
H31a C31 H31c . . . 111.8 ?
H31b C31 H31c . . . 107.5 ?
C3 C4 C5 . . . 105.7(9) ?
C3 C4 H4 . . . 130.2 ?
C5 C4 H4 . . . 124.1 ?
N1 C5 C4 . . . 107.8(9) ?
N1 C5 C51 . . . 121.7(10) ?
C4 C5 C51 . . . 130.5(10) ?
C5 C51 H51a . . . 112.4 ?
C5 C51 H51b . . . 113.0 ?
C5 C51 H51c . . . 106.4 ?
H51a C51 H51b . . . 105.9 ?
H51a C51 H51c . . . 106.5 ?
H51b C51 H51c . . . 112.6 ?
Cu P1 C11 . . . 116.6(3) ?
Cu P1 C11 . . 5 116.3(3) ?
Cu P1 C11 . . 9 116.3(3) ?
C11 P1 C11 . . 5 101.9(4) ?
C11 P1 C11 . . 9 101.8(4) ?
C11 P1 C11 5 . 9 101.6(4) ?
P1 C11 C12 . . . 119.0(7) ?
P1 C11 C16 . . . 124.4(6) ?
C12 C11 C16 . . . 116.6(8) ?
C11 C12 C13 . . . 121.1(10) ?
C11 C12 H12 . . . 120.7 ?
C13 C12 H12 . . . 117.9 ?
C12 C13 C14 . . . 122.3(11) ?
C12 C13 H13 . . . 115.8 ?
C14 C13 H13 . . . 121.9 ?
C13 C14 C15 . . . 118.7(10) ?
C13 C14 H14 . . . 123.5 ?
C15 C14 H14 . . . 117.7 ?
C14 C15 C16 . . . 119.1(8) ?
C14 C15 H15 . . . 126.2 ?
C16 C15 H15 . . . 114.6 ?
C11 C16 C15 . . . 121.9(7) ?
C11 C16 H16 . . . 120.3 ?
C15 C16 H16 . . . 117.7 ?
C21 P2 C21 . . '6 554' 101.8(3) ?
C21 P2 C21 . . 12 101.8(3) ?
C21 P2 C21 '6 554' . 12 101.8(3) ?
P2 C21 C22 . . . 118.9(6) ?
P2 C21 C26 . . . 124.2(6) ?
C22 C21 C26 . . . 116.8(8) ?
C21 C22 C23 . . . 121.3(8) ?
C21 C22 H22 . . . 119.8 ?
C23 C22 H22 . . . 118.3 ?
C22 C23 C24 . . . 122.1(9) ?
C22 C23 H23 . . . 119.2 ?
C24 C23 H23 . . . 118.7 ?
C23 C24 C25 . . . 119.7(9) ?
C23 C24 H24 . . . 126.1 ?
C25 C24 H24 . . . 114.2 ?
C24 C25 C26 . . . 117.6(9) ?
C24 C25 H25 . . . 121.9 ?
C26 C25 H25 . . . 120.1 ?
C21 C26 C25 . . . 120.7(8) ?
C21 C26 H26 . . . 113.2 ?
C25 C26 H26 . . . 125.7 ?

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?

_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             3712

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              1
_reflns_limit_l_max              26
_reflns_number_observed          ?
_reflns_d_resolution_high        .801
_reflns_d_resolution_low         12.138

_diffrn_reflns_av_sigmaI/netI    .137
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .168
_refine_ls_wR_factor_all         .198
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_shift/su_mean         .001

#==========================================================================
#       Structure Factor lists should be submitted as separate files
#==========================================================================

#===END

########################################
#                                      #
#   CIF generated by the Xtal System   #
#                                      #
########################################

data_cpau
_database_code_depnum_ccdc_archive 'CCDC 227419'
_audit_creation_method           Xtal3.6
_audit_creation_date             03-11-10
_audit_update_record             ?

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C33 H37 Au1 B1 N6 P1'
_chemical_formula_moiety         'C33 H37 Au1 B1 N6 P1'
_chemical_formula_weight         756.45
_chemical_melting_point          ?

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   p_21_3
_symmetry_space_group_name_Hall  p_2ac_2ab_3

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

_cell_length_a                   21.603(2)
_cell_length_b                   21.603(2)
_cell_length_c                   21.603(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     10082(2)
_cell_formula_units_Z            12

_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    7352
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.4
_cell_measurement_temperature    150(2)

_exptl_absorpt_coefficient_mu    4.46
_exptl_crystal_description       block
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .55
_exptl_crystal_size_min          .50
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .34
_exptl_absorpt_correction_T_max  .72

_diffrn_reflns_number            109773
_reflns_number_total             4742
_reflns_Friedel_coverage         ?
_reflns_number_gt                3124
_reflns_threshold_expression     'F    > 4.00 sig(F   )'

_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_full        28.97
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measured_fraction_theta_full 1.0
_diffrn_reflns_av_R_equivalents  .080
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .047
_refine_ls_wR_factor_ref         .02
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_number_reflns         3089
_refine_ls_number_parameters     381
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .052
_refine_diff_density_min         -1.316
_refine_diff_density_max         1.16

_refine_ls_extinction_method     Zachariasen
_refine_ls_extinction_coef       8513(262)
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   -.009(6)

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 396 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 444 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Au ? 0 12 -2.688 8.798 'Int Tables Vol IV Tables 2.2B and 2.3.1'
B ? 0 12 0 .001 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 72 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 12 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 .272131(17) .272131(17) .272131(17) .0757(2) Uani ? ? 1.00000 ? ?
B1 .3618(4) .3618(4) .3618(4) .044(4) Uani ? ? 1.00000 ? ?
N11 .3865(3) .3668(3) .2959(3) .040(4) Uani ? ? 1.00000 ? ?
N12 .3597(3) .3322(3) .2496(3) .042(4) Uani ? ? 1.00000 ? ?
C13 .3898(4) .3465(3) .1986(4) .043(6) Uani ? ? 1.00000 ? ?
C131 .3728(4) .3160(4) .1391(4) .076(7) Uani ? ? 1.00000 ? ?
C14 .4362(4) .3886(4) .2101(4) .064(7) Uani ? ? 1.00000 ? ?
C15 .4335(4) .3999(4) .2723(5) .058(6) Uani ? ? 1.00000 ? ?
C151 .4726(5) .4408(5) .3112(5) .134(10) Uani ? ? 1.00000 ? ?
P1 .21398(9) .21399(9) .21399(9) .0439(10) Uani ? ? 1.00000 ? ?
C111 .1643(3) .1619(4) .2567(4) .045(6) Uani ? ? 1.00000 ? ?
C112 .1433(5) .1796(4) .3142(5) .080(8) Uani ? ? 1.00000 ? ?
C113 .1058(5) .1422(6) .3483(5) .100(10) Uani ? ? 1.00000 ? ?
C114 .0865(5) .0866(6) .3264(6) .101(10) Uani ? ? 1.00000 ? ?
C115 .1078(5) .0672(5) .2712(6) .111(10) Uani ? ? 1.00000 ? ?
C116 .1460(5) .1053(5) .2355(4) .092(8) Uani ? ? 1.00000 ? ?
Au2 .625004(15) .625004(15) .625004(15) .0591(2) Uani ? ? 1.00000 ? ?
B2 .5341(4) .5341(4) .5341(4) .043(5) Uani ? ? 1.00000 ? ?
N21 .5039(3) .5367(3) .5990(3) .036(4) Uani ? ? 1.00000 ? ?
N22 .5334(3) .5689(3) .6450(3) .041(4) Uani ? ? 1.00000 ? ?
C23 .4987(4) .5622(4) .6957(4) .047(6) Uani ? ? 1.00000 ? ?
C231 .5176(4) .5935(4) .7549(4) .073(7) Uani ? ? 1.00000 ? ?
C24 .4484(3) .5246(4) .6830(4) .057(6) Uani ? ? 1.00000 ? ?
C25 .4532(3) .5084(3) .6225(4) .049(6) Uani ? ? 1.00000 ? ?
C251 .4106(4) .4697(4) .5832(4) .082(7) Uani ? ? 1.00000 ? ?
P2 .68336(9) .68336(9) .68336(9) .0449(11) Uani ? ? 1.00000 ? ?
C211 .7287(3) .7411(4) .6420(3) .042(5) Uani ? ? 1.00000 ? ?
C212 .7515(4) .7249(4) .5848(4) .074(7) Uani ? ? 1.00000 ? ?
C213 .7888(5) .7670(5) .5510(4) .092(9) Uani ? ? 1.00000 ? ?
C214 .8002(4) .8248(5) .5754(5) .083(9) Uani ? ? 1.00000 ? ?
C215 .7764(5) .8413(4) .6309(5) .078(8) Uani ? ? 1.00000 ? ?
C216 .7411(4) .8004(4) .6645(4) .064(7) Uani ? ? 1.00000 ? ?
Au3 .931387(19) .931387(19) .931397(19) .1070(3) Uani ? ? 1.00000 ? ?
B3 1.0194(6) 1.0194(6) 1.0194(6) .136(11) Uani ? ? 1.00000 ? ?
N31 1.0443(4) 1.0238(6) .9530(4) .093(8) Uani ? ? 1.00000 ? ?
N32 1.0302(4) .9775(4) .9131(5) .090(7) Uani ? ? 1.00000 ? ?
C33 1.0555(5) .9906(7) .8596(7) .098(11) Uani ? ? 1.00000 ? ?
C331 1.0509(6) .9511(7) .8054(5) .142(13) Uani ? ? 1.00000 ? ?
C34 1.0852(7) 1.0470(10) .8634(7) .129(14) Uani ? ? 1.00000 ? ?
C35 1.0775(6) 1.0668(7) .9192(10) .121(13) Uani ? ? 1.00000 ? ?
C351 1.0977(5) 1.1259(6) .9550(7) .200(15) Uani ? ? 1.00000 ? ?
P3 .87301(10) .87301(10) .87302(10) .0535(10) Uani ? ? 1.00000 ? ?
C311 .8154(4) .9156(4) .8285(4) .046(6) Uani ? ? 1.00000 ? ?
C312 .8318(4) .9696(5) .8008(5) .087(8) Uani ? ? 1.00000 ? ?
C313 .7903(6) 1.0035(5) .7663(6) .103(10) Uani ? ? 1.00000 ? ?
C314 .7324(6) .9807(5) .7578(5) .093(9) Uani ? ? 1.00000 ? ?
C315 .7145(4) .9264(5) .7843(4) .075(8) Uani ? ? 1.00000 ? ?
C316 .7563(4) .8936(3) .8206(4) .056(6) Uani ? ? 1.00000 ? ?
H1 .38763 .38763 .38763 .06400 Uiso ? ? 1.00000 ? ?
H131a .39224 .27478 .13765 .11100 Uiso ? ? 1.00000 ? ?
H131b .39020 .33879 .10516 .11100 Uiso ? ? 1.00000 ? ?
H131c .32947 .31206 .13325 .11100 Uiso ? ? 1.00000 ? ?
H14 .46371 .40611 .17985 .08400 Uiso ? ? 1.00000 ? ?
H151a .50082 .41829 .33734 .18300 Uiso ? ? 1.00000 ? ?
H151b .44869 .46767 .33736 .18300 Uiso ? ? 1.00000 ? ?
H151c .49741 .46650 .28364 .18300 Uiso ? ? 1.00000 ? ?
H112 .15748 .21913 .33173 .09400 Uiso ? ? 1.00000 ? ?
H113 .08992 .15566 .38807 .12100 Uiso ? ? 1.00000 ? ?
H114 .05757 .06029 .34991 .12200 Uiso ? ? 1.00000 ? ?
H115 .09530 .02649 .25734 .14200 Uiso ? ? 1.00000 ? ?
H116 .15748 .09230 .19215 .11700 Uiso ? ? 1.00000 ? ?
H2 .50925 .50925 .50925 .06300 Uiso ? ? 1.00000 ? ?
H231a .48942 .62407 .76741 .11300 Uiso ? ? 1.00000 ? ?
H231b .52108 .56287 .78766 .11300 Uiso ? ? 1.00000 ? ?
H231c .55807 .61140 .75106 .11300 Uiso ? ? 1.00000 ? ?
H24 .41744 .51095 .71166 .07100 Uiso ? ? 1.00000 ? ?
H251a .43259 .46204 .54624 .12200 Uiso ? ? 1.00000 ? ?
H251b .37690 .49844 .57327 .12200 Uiso ? ? 1.00000 ? ?
H251c .40164 .43179 .60494 .12200 Uiso ? ? 1.00000 ? ?
H212 .74178 .68483 .56648 .09600 Uiso ? ? 1.00000 ? ?
H213 .80713 .75449 .51163 .10900 Uiso ? ? 1.00000 ? ?
H214 .82614 .85390 .55178 .10300 Uiso ? ? 1.00000 ? ?
H215 .78314 .88258 .64574 .09400 Uiso ? ? 1.00000 ? ?
H216 .72483 .81355 .70393 .07400 Uiso ? ? 1.00000 ? ?
H3 1.04300 1.04300 1.04300 .17300 Uiso ? ? 1.00000 ? ?
H331a 1.08133 .95778 .77531 .18000 Uiso ? ? 1.00000 ? ?
H331b 1.01050 .95430 .78660 .18000 Uiso ? ? 1.00000 ? ?
H331c 1.05442 .90745 .81869 .18000 Uiso ? ? 1.00000 ? ?
H34 1.10981 1.07085 .83286 .15000 Uiso ? ? 1.00000 ? ?
H351a 1.08779 1.16459 .93580 .27500 Uiso ? ? 1.00000 ? ?
H351b 1.07463 1.13043 .99758 .27500 Uiso ? ? 1.00000 ? ?
H351c 1.14117 1.12794 .97004 .27500 Uiso ? ? 1.00000 ? ?
H312 .87398 .98504 .80385 .11000 Uiso ? ? 1.00000 ? ?
H313 .80028 1.04460 .75011 .12200 Uiso ? ? 1.00000 ? ?
H314 .70220 1.00384 .73369 .11500 Uiso ? ? 1.00000 ? ?
H315 .67249 .90896 .77594 .09100 Uiso ? ? 1.00000 ? ?
H316 .74305 .85627 .84237 .07200 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Au1 .0757(2) .0757(2) .0757(2) -.0225(2) -.0225(2) -.0225(2)
B1 .044(4) .044(4) .044(4) -.006(5) -.006(5) -.006(5)
N11 .038(4) .039(4) .043(4) -.004(3) -.002(3) .001(4)
N12 .045(5) .043(4) .036(4) -.005(3) .009(3) .007(3)
C13 .048(6) .037(5) .044(6) .014(4) .009(5) .001(4)
C131 .089(7) .093(7) .046(6) .008(6) .016(6) -.003(5)
C14 .064(7) .056(7) .070(7) -.014(5) .026(5) .009(5)
C15 .053(6) .049(6) .073(7) -.009(5) .011(6) -.005(5)
C151 .119(9) .167(11) .115(9) -.109(9) .020(7) -.038(8)
P1 .0439(10) .0439(10) .0439(10) -.0038(11) -.0038(11) -.0038(11)
C111 .047(6) .040(6) .049(6) .003(4) -.002(5) .001(5)
C112 .115(10) .071(7) .055(7) -.006(7) .016(7) .003(6)
C113 .105(10) .116(11) .080(9) -.009(8) .026(7) .032(8)
C114 .081(9) .102(11) .119(11) -.020(8) .020(8) .060(9)
C115 .117(11) .076(8) .141(12) -.049(7) .022(9) .021(9)
C116 .121(9) .065(7) .089(8) -.028(6) .032(7) -.015(6)
Au2 .0591(2) .0591(2) .0591(2) -.0148(2) -.0148(2) -.0148(2)
B2 .043(5) .043(5) .043(5) .003(5) .003(5) .003(5)
N21 .030(4) .045(5) .031(4) -.004(3) .004(3) -.006(3)
N22 .039(4) .046(4) .040(4) -.003(3) .004(4) -.004(4)
C23 .043(6) .060(6) .038(6) .005(5) .000(5) -.001(5)
C231 .061(6) .111(8) .045(6) -.015(5) .003(5) -.022(5)
C24 .038(6) .070(7) .063(7) -.015(5) .009(5) .002(5)
C25 .039(6) .044(5) .064(7) -.011(4) .008(5) .000(5)
C251 .067(7) .096(8) .084(7) -.041(6) -.002(6) .002(6)
P2 .0449(11) .0449(11) .0449(11) -.0072(11) -.0072(11) -.0072(11)
C211 .035(5) .053(6) .038(5) -.004(5) -.007(4) -.001(4)
C212 .086(8) .054(6) .081(8) -.007(5) .023(6) -.004(6)
C213 .093(9) .098(9) .085(8) .006(8) .049(6) .007(7)
C214 .063(7) .075(8) .111(10) -.019(6) .011(7) .028(8)
C215 .095(8) .058(7) .080(8) -.021(6) -.004(7) .014(6)
C216 .078(7) .060(7) .053(6) -.017(6) -.020(5) .000(5)
Au3 .1070(3) .1070(3) .1070(3) -.0284(3) -.0284(3) -.0284(3)
B3 .136(11) .136(11) .136(11) -.050(10) -.050(10) -.050(10)
N31 .061(7) .103(8) .114(9) -.008(6) -.015(6) .001(8)
N32 .080(6) .107(8) .082(8) -.027(5) .011(6) .005(6)
C33 .034(7) .128(12) .132(14) .007(7) .006(8) .063(11)
C331 .131(12) .229(17) .066(9) .037(11) .004(8) .026(9)
C34 .070(10) .178(18) .139(14) .002(10) -.006(10) .055(14)
C35 .042(8) .084(11) .24(2) -.026(8) -.038(13) .041(14)
C351 .126(12) .132(12) .34(2) -.031(11) -.042(12) .016(14)
P3 .0535(10) .0535(10) .0535(10) -.0012(15) -.0012(15) -.0012(15)
C311 .038(6) .048(6) .053(6) -.003(5) .008(5) .009(5)
C312 .063(7) .076(8) .121(10) -.014(6) .005(6) .043(7)
C313 .102(10) .077(9) .131(11) -.013(8) .004(9) .042(7)
C314 .090(9) .089(9) .099(9) .034(8) .004(8) .046(7)
C315 .047(7) .076(8) .101(9) .014(6) -.003(6) .009(7)
C316 .049(6) .041(6) .077(7) .009(5) .011(5) .017(5)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Au1 N12 . . 2.345(6) ?
Au1 P1 . . 2.176(2) ?
Au1 N12 . 5 2.345(6) ?
Au1 N12 . 9 2.345(6) ?
B1 N11 . . 1.524(10) ?
B1 H1 . . .966 ?
B1 N11 . 5 1.523(10) ?
B1 N11 . 9 1.523(10) ?
N11 N12 . . 1.377(8) ?
N11 C15 . . 1.344(10) ?
N12 C13 . . 1.317(10) ?
C13 C131 . . 1.490(11) ?
C13 C14 . . 1.375(12) ?
C131 H131a . . .984 ?
C131 H131b . . .960 ?
C131 H131c . . .948 ?
C14 C15 . . 1.366(14) ?
C14 H14 . . .962 ?
C15 C151 . . 1.483(14) ?
C151 H151a . . .963 ?
C151 H151b . . .961 ?
C151 H151c . . .975 ?
P1 C111 . . 1.808(8) ?
P1 C111 . 5 1.808(8) ?
P1 C111 . 9 1.808(8) ?
C111 C112 . . 1.377(13) ?
C111 C116 . . 1.365(13) ?
C112 C113 . . 1.361(15) ?
C112 H112 . . .983 ?
C113 C114 . . 1.355(18) ?
C113 H113 . . .970 ?
C114 C115 . . 1.346(18) ?
C114 H114 . . .987 ?
C115 C116 . . 1.398(15) ?
C115 H115 . . .966 ?
C116 H116 . . 1.008 ?
Au2 N22 . . 2.360(6) ?
Au2 P2 . . 2.184(2) ?
Au2 N22 . 5 2.360(6) ?
Au2 N22 . 9 2.360(6) ?
B2 N21 . . 1.547(11) ?
B2 H2 . . .928 ?
B2 N21 . 5 1.547(11) ?
B2 N21 . 9 1.547(11) ?
N21 N22 . . 1.370(8) ?
N21 C25 . . 1.354(10) ?
N22 C23 . . 1.335(10) ?
C23 C231 . . 1.504(11) ?
C23 C24 . . 1.384(11) ?
C231 H231a . . .938 ?
C231 H231b . . .972 ?
C231 H231c . . .959 ?
C24 C25 . . 1.357(13) ?
C24 H24 . . .958 ?
C25 C251 . . 1.507(12) ?
C251 H251a . . .944 ?
C251 H251b . . .980 ?
C251 H251c . . .964 ?
P2 C211 . . 1.819(8) ?
P2 C211 . 5 1.819(8) ?
P2 C211 . 9 1.819(8) ?
C211 C212 . . 1.377(12) ?
C211 C216 . . 1.396(12) ?
C212 C213 . . 1.418(14) ?
C212 H212 . . .974 ?
C213 C214 . . 1.375(15) ?
C213 H213 . . .977 ?
C214 C215 . . 1.353(15) ?
C214 H214 . . .985 ?
C215 C216 . . 1.375(13) ?
C215 H215 . . .959 ?
C216 H216 . . .964 ?
Au3 N32 . . 2.390(8) ?
Au3 P3 . . 2.184(2) ?
Au3 N32 . 5 2.389(8) ?
Au3 N32 . 9 2.390(8) ?
B3 N31 . . 1.535(16) ?
B3 H3 . . .882 ?
B3 N31 . 5 1.535(16) ?
B3 N31 . 9 1.535(16) ?
N31 N32 . . 1.353(14) ?
N31 C35 . . 1.38(2) ?
N32 C33 . . 1.311(18) ?
C33 C331 . . 1.45(2) ?
C33 C34 . . 1.38(2) ?
C331 H331a . . .936 ?
C331 H331b . . .966 ?
C331 H331c . . .988 ?
C34 C35 . . 1.29(3) ?
C34 H34 . . .990 ?
C35 C351 . . 1.56(2) ?
C351 H351a . . .958 ?
C351 H351b . . 1.051 ?
C351 H351c . . .994 ?
P3 C311 . . 1.821(8) ?
P3 C311 . 5 1.821(8) ?
P3 C311 . 9 1.821(8) ?
C311 C312 . . 1.359(13) ?
C311 C316 . . 1.372(12) ?
C312 C313 . . 1.379(15) ?
C312 H312 . . .972 ?
C313 C314 . . 1.356(17) ?
C313 H313 . . .977 ?
C314 C315 . . 1.361(15) ?
C314 H314 . . .973 ?
C315 C316 . . 1.392(12) ?
C315 H315 . . .999 ?
C316 H316 . . .977 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
N12 Au1 P1 . . . 131.69(16) ?
N12 Au1 N12 . . 5 80.6(2) ?
N12 Au1 N12 . . 9 80.6(2) ?
P1 Au1 N12 . . 5 131.69(16) ?
P1 Au1 N12 . . 9 131.69(16) ?
N12 Au1 N12 5 . 9 80.6(2) ?
N11 B1 H1 . . . 107.3 ?
N11 B1 N11 . . 5 111.6 ?
N11 B1 N11 . . 9 111.6 ?
H1 B1 N11 . . 5 107.3 ?
H1 B1 N11 . . 9 107.3 ?
N11 B1 N11 5 . 9 111.6(6) ?
B1 N11 N12 . . . 119.7(6) ?
B1 N11 C15 . . . 131.1(7) ?
N12 N11 C15 . . . 109.3(6) ?
Au1 N12 N11 . . . 119.2(4) ?
Au1 N12 C13 . . . 134.7(5) ?
N11 N12 C13 . . . 105.9(6) ?
N12 C13 C131 . . . 119.6(7) ?
N12 C13 C14 . . . 111.3(7) ?
C131 C13 C14 . . . 129.0(8) ?
C13 C131 H131a . . . 108.8 ?
C13 C131 H131b . . . 109.5 ?
C13 C131 H131c . . . 113.5 ?
H131a C131 H131b . . . 105.8 ?
H131a C131 H131c . . . 109.7 ?
H131b C131 H131c . . . 109.3 ?
C13 C14 C15 . . . 105.4(8) ?
C13 C14 H14 . . . 125.9 ?
C15 C14 H14 . . . 128.7 ?
N11 C15 C14 . . . 108.1(7) ?
N11 C15 C151 . . . 122.2(8) ?
C14 C15 C151 . . . 129.7(8) ?
C15 C151 H151a . . . 113.2 ?
C15 C151 H151b . . . 112.8 ?
C15 C151 H151c . . . 107.8 ?
H151a C151 H151b . . . 107.5 ?
H151a C151 H151c . . . 107.3 ?
H151b C151 H151c . . . 108.1 ?
Au1 P1 C111 . . . 114.0(3) ?
Au1 P1 C111 . . 5 114.0(3) ?
Au1 P1 C111 . . 9 114.0(3) ?
C111 P1 C111 . . 5 104.5(4) ?
C111 P1 C111 . . 9 104.5(4) ?
C111 P1 C111 5 . 9 104.5(4) ?
P1 C111 C112 . . . 118.9(6) ?
P1 C111 C116 . . . 124.0(7) ?
C112 C111 C116 . . . 117.1(8) ?
C111 C112 C113 . . . 121.3(9) ?
C111 C112 H112 . . . 119.1 ?
C113 C112 H112 . . . 119.6 ?
C112 C113 C114 . . . 121.3(10) ?
C112 C113 H113 . . . 120.7 ?
C114 C113 H113 . . . 117.9 ?
C113 C114 C115 . . . 118.8(11) ?
C113 C114 H114 . . . 121.7 ?
C115 C114 H114 . . . 119.5 ?
C114 C115 C116 . . . 120.4(10) ?
C114 C115 H115 . . . 117.6 ?
C116 C115 H115 . . . 122.0 ?
C111 C116 C115 . . . 121.0(9) ?
C111 C116 H116 . . . 119.3 ?
C115 C116 H116 . . . 119.6 ?
N22 Au2 P2 . . . 132.46(16) ?
N22 Au2 N22 . . 5 79.4(2) ?
N22 Au2 N22 . . 9 79.4(2) ?
P2 Au2 N22 . . 5 132.46(16) ?
P2 Au2 N22 . . 9 132.46(16) ?
N22 Au2 N22 5 . 9 79.4(2) ?
N21 B2 H2 . . . 107.5 ?
N21 B2 N21 . . 5 111.3(6) ?
N21 B2 N21 . . 9 111.3(6) ?
H2 B2 N21 . . 5 107.5 ?
H2 B2 N21 . . 9 107.5 ?
N21 B2 N21 5 . 9 111.3(6) ?
B2 N21 N22 . . . 118.7(6) ?
B2 N21 C25 . . . 131.7(7) ?
N22 N21 C25 . . . 109.4(6) ?
Au2 N22 N21 . . . 121.2(4) ?
Au2 N22 C23 . . . 132.5(5) ?
N21 N22 C23 . . . 106.2(6) ?
N22 C23 C231 . . . 119.8(7) ?
N22 C23 C24 . . . 110.0(7) ?
C231 C23 C24 . . . 130.2(7) ?
C23 C231 H231a . . . 112.6 ?
C23 C231 H231b . . . 109.5 ?
C23 C231 H231c . . . 110.8 ?
H231a C231 H231b . . . 108.7 ?
H231a C231 H231c . . . 109.5 ?
H231b C231 H231c . . . 105.5 ?
C23 C24 C25 . . . 106.4(7) ?
C23 C24 H24 . . . 127.0 ?
C25 C24 H24 . . . 126.6 ?
N21 C25 C24 . . . 107.9(7) ?
N21 C25 C251 . . . 122.2(8) ?
C24 C25 C251 . . . 129.8(7) ?
C25 C251 H251a . . . 105.5 ?
C25 C251 H251b . . . 103.0 ?
C25 C251 H251c . . . 108.6 ?
H251a C251 H251b . . . 107.5 ?
H251a C251 H251c . . . 111.3 ?
H251b C251 H251c . . . 119.7 ?
Au2 P2 C211 . . . 115.0(3) ?
Au2 P2 C211 . . 5 115.0(3) ?
Au2 P2 C211 . . 9 115.0(3) ?
C211 P2 C211 . . 5 103.4(3) ?
C211 P2 C211 . . 9 103.4(3) ?
C211 P2 C211 5 . 9 103.4(3) ?
P2 C211 C212 . . . 117.4(6) ?
P2 C211 C216 . . . 124.1(6) ?
C212 C211 C216 . . . 118.5(7) ?
C211 C212 C213 . . . 120.2(8) ?
C211 C212 H212 . . . 120.8 ?
C213 C212 H212 . . . 119.0 ?
C212 C213 C214 . . . 119.1(9) ?
C212 C213 H213 . . . 120.0 ?
C214 C213 H213 . . . 120.9 ?
C213 C214 C215 . . . 120.7(9) ?
C213 C214 H214 . . . 118.8 ?
C215 C214 H214 . . . 120.4 ?
C214 C215 C216 . . . 120.6(8) ?
C214 C215 H215 . . . 119.0 ?
C216 C215 H215 . . . 120.4 ?
C211 C216 C215 . . . 120.8(8) ?
C211 C216 H216 . . . 120.6 ?
C215 C216 H216 . . . 118.6 ?
N32 Au3 P3 . . . 131.4(3) ?
N32 Au3 N32 . . 5 81.0(3) ?
N32 Au3 N32 . . 9 81.0(3) ?
P3 Au3 N32 . . 5 131.4(3) ?
P3 Au3 N32 . . 9 131.4(3) ?
N32 Au3 N32 5 . 9 81.0(3) ?
N31 B3 H3 . . . 107.6 ?
N31 B3 N31 . . 5 111.3(10) ?
N31 B3 N31 . . 9 111.3(10) ?
H3 B3 N31 . . 5 107.6 ?
H3 B3 N31 . . 9 107.6 ?
N31 B3 N31 5 . 9 111.3(10) ?
B3 N31 N32 . . . 118.1(10) ?
B3 N31 C35 . . . 135.8(12) ?
N32 N31 C35 . . . 106.1(11) ?
Au3 N32 N31 . . . 113.8(6) ?
Au3 N32 C33 . . . 127.5(8) ?
N31 N32 C33 . . . 108.0(10) ?
N32 C33 C331 . . . 123.8(12) ?
N32 C33 C34 . . . 109.4(13) ?
C331 C33 C34 . . . 126.8(13) ?
C33 C331 H331a . . . 114.9 ?
C33 C331 H331b . . . 111.1 ?
C33 C331 H331c . . . 108.8 ?
H331a C331 H331b . . . 109.3 ?
H331a C331 H331c . . . 107.1 ?
H331b C331 H331c . . . 105.0 ?
C33 C34 C35 . . . 106.7(15) ?
C33 C34 H34 . . . 132.0 ?
C35 C34 H34 . . . 121.3 ?
N31 C35 C34 . . . 109.8(14) ?
N31 C35 C351 . . . 115.8(15) ?
C34 C35 C351 . . . 134.3(16) ?
C35 C351 H351a . . . 116.0 ?
C35 C351 H351b . . . 112.2 ?
C35 C351 H351c . . . 117.7 ?
H351a C351 H351b . . . 101.0 ?
H351a C351 H351c . . . 108.3 ?
H351b C351 H351c . . . 99.1 ?
Au3 P3 C311 . . . 114.1(3) ?
Au3 P3 C311 . . 5 114.1(3) ?
Au3 P3 C311 . . 9 114.1(3) ?
C311 P3 C311 . . 5 104.5(4) ?
C311 P3 C311 . . 9 104.5(4) ?
C311 P3 C311 5 . 9 104.5(4) ?
P3 C311 C312 . . . 119.2(6) ?
P3 C311 C316 . . . 121.8(6) ?
C312 C311 C316 . . . 118.9(8) ?
C311 C312 C313 . . . 121.7(9) ?
C311 C312 H312 . . . 120.6 ?
C313 C312 H312 . . . 117.6 ?
C312 C313 C314 . . . 118.7(10) ?
C312 C313 H313 . . . 122.2 ?
C314 C313 H313 . . . 119.0 ?
C313 C314 C315 . . . 121.3(10) ?
C313 C314 H314 . . . 120.3 ?
C315 C314 H314 . . . 118.4 ?
C314 C315 C316 . . . 119.4(8) ?
C314 C315 H315 . . . 120.6 ?
C316 C315 H315 . . . 120.0 ?
C311 C316 C315 . . . 119.9(7) ?
C311 C316 H316 . . . 119.9 ?
C315 C316 H316 . . . 120.1 ?

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?

_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             4512

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              1
_reflns_limit_l_max              29
_reflns_number_observed          ?
_reflns_d_resolution_high        .734
_reflns_d_resolution_low         15.229

_diffrn_reflns_av_sigmaI/netI    .116
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .096
_refine_ls_wR_factor_all         .023
_refine_ls_goodness_of_fit_all   1.540
_refine_ls_shift/su_mean         .002

#==========================================================================
#       Structure Factor lists should be submitted as separate files
#==========================================================================

#-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end
#===END

########################################
#                                      #
#   CIF generated by the Xtal System   #
#                                      #
########################################

data_cpagtp
_database_code_depnum_ccdc_archive 'CCDC 227420'
_audit_creation_method           Xtal3.6
_audit_creation_date             03-07-28
_audit_update_record             ?

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C35 H40 Ag1 B1 N7 P1'
_chemical_formula_moiety         'C33 H37 Ag1 B1 N6 P1, C2 H3 N'
_chemical_formula_weight         708.41
_chemical_melting_point          ?

_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                   10.8780(10)
_cell_length_b                   19.290(3)
_cell_length_c                   19.464(3)
_cell_angle_alpha                61.793(2)
_cell_angle_beta                 75.916(2)
_cell_angle_gamma                84.230(2)
_cell_volume                     3490.5(8)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    8658
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.84
_cell_measurement_temperature    150(2)

_exptl_absorpt_coefficient_mu    .658
_exptl_crystal_description       bar
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .89
_exptl_absorpt_correction_T_max  1

_diffrn_reflns_number            31848
_reflns_number_total             16668
_reflns_Friedel_coverage         0
_reflns_number_gt                14023
_reflns_threshold_expression     'F    > 4.00 sig(F   )'

_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max .90
_diffrn_measured_fraction_theta_full 1.00
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .033
_refine_ls_wR_factor_ref         .046
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_number_reflns         14023
_refine_ls_number_parameters     811
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .005
_refine_diff_density_min         -.591
_refine_diff_density_max         1.278

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 140 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 160 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 4 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
B ? 0 4 0 .001 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 28 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 4 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 .653346(15) .277304(10) .078134(10) .02309(16) Uani ? ? 1.00000 ? ?
Ag2 .636696(15) .259939(10) .523718(10) .02253(16) Uani ? ? 1.00000 ? ?
B1 .9287(2) .28478(14) -.04784(14) .019(2) Uani ? ? 1.00000 ? ?
N111 .94026(16) .33073(10) -.00240(10) .0196(15) Uani ? ? 1.00000 ? ?
N112 .83794(17) .34268(11) .04799(11) .0220(16) Uani ? ? 1.00000 ? ?
C113 .8797(2) .38454(13) .07610(13) .025(2) Uani ? ? 1.00000 ? ?
C1131 .7908(3) .40926(16) .13248(16) .036(3) Uani ? ? 1.00000 ? ?
C114 1.0097(2) .40031(13) .04436(14) .027(2) Uani ? ? 1.00000 ? ?
C115 1.0451(2) .36533(13) -.00513(13) .023(2) Uani ? ? 1.00000 ? ?
C1151 1.1732(2) .36456(15) -.05524(15) .032(2) Uani ? ? 1.00000 ? ?
N121 .89424(16) .19729(10) .01157(10) .0203(16) Uani ? ? 1.00000 ? ?
N122 .79707(17) .17689(11) .07809(11) .0224(16) Uani ? ? 1.00000 ? ?
C123 .7969(2) .09826(13) .11951(13) .025(2) Uani ? ? 1.00000 ? ?
C1231 .7038(3) .05625(16) .19691(16) .040(3) Uani ? ? 1.00000 ? ?
C124 .8942(2) .06786(13) .07962(15) .030(2) Uani ? ? 1.00000 ? ?
C125 .9533(2) .13171(13) .01142(14) .025(2) Uani ? ? 1.00000 ? ?
C1251 1.0608(2) .13394(16) -.05431(16) .035(2) Uani ? ? 1.00000 ? ?
N131 .82924(16) .32321(10) -.09944(10) .0199(16) Uani ? ? 1.00000 ? ?
N132 .70327(16) .32472(11) -.06497(11) .0220(16) Uani ? ? 1.00000 ? ?
C133 .6452(2) .36480(14) -.12533(14) .025(2) Uani ? ? 1.00000 ? ?
C1331 .5060(2) .37919(17) -.10965(15) .036(3) Uani ? ? 1.00000 ? ?
C134 .7318(2) .38953(15) -.19872(14) .028(2) Uani ? ? 1.00000 ? ?
C135 .8478(2) .36189(14) -.18011(13) .025(2) Uani ? ? 1.00000 ? ?
C1351 .9750(2) .37008(18) -.23531(15) .040(3) Uani ? ? 1.00000 ? ?
P1 .44262(5) .25692(3) .15309(3) .0209(5) Uani ? ? 1.00000 ? ?
C141 .3536(2) .20577(13) .12183(13) .023(2) Uani ? ? 1.00000 ? ?
C142 .4185(2) .15302(15) .09578(15) .030(2) Uani ? ? 1.00000 ? ?
C143 .3532(3) .10606(16) .07983(16) .036(3) Uani ? ? 1.00000 ? ?
C144 .2226(3) .11196(15) .08866(15) .034(2) Uani ? ? 1.00000 ? ?
C145 .1581(2) .16554(16) .11177(16) .035(2) Uani ? ? 1.00000 ? ?
C146 .2232(2) .21255(15) .12808(15) .031(2) Uani ? ? 1.00000 ? ?
C151 .3509(2) .34454(13) .14353(13) .0216(19) Uani ? ? 1.00000 ? ?
C152 .3813(2) .41404(14) .07202(13) .026(2) Uani ? ? 1.00000 ? ?
C153 .3130(2) .48220(14) .06131(15) .030(2) Uani ? ? 1.00000 ? ?
C154 .2152(2) .48191(14) .12241(16) .030(2) Uani ? ? 1.00000 ? ?
C155 .1859(2) .41360(15) .19407(15) .031(2) Uani ? ? 1.00000 ? ?
C156 .2521(2) .34501(14) .20464(13) .027(2) Uani ? ? 1.00000 ? ?
C161 .4078(2) .19580(13) .26180(13) .023(2) Uani ? ? 1.00000 ? ?
C162 .4566(2) .22021(16) .30742(15) .033(2) Uani ? ? 1.00000 ? ?
C163 .4213(3) .18045(18) .39090(16) .040(3) Uani ? ? 1.00000 ? ?
C164 .3406(2) .11600(17) .42878(15) .037(2) Uani ? ? 1.00000 ? ?
C165 .2950(2) .08971(15) .38473(15) .034(2) Uani ? ? 1.00000 ? ?
C166 .3280(2) .12992(14) .30112(14) .029(2) Uani ? ? 1.00000 ? ?
B2 .3652(2) .31682(15) .59941(16) .024(2) Uani ? ? 1.00000 ? ?
N211 .46192(16) .30769(11) .64980(11) .0227(17) Uani ? ? 1.00000 ? ?
N212 .58972(17) .30618(11) .61997(11) .0229(17) Uani ? ? 1.00000 ? ?
C213 .6467(2) .29613(13) .67746(14) .024(2) Uani ? ? 1.00000 ? ?
C2131 .7879(2) .29382(16) .66425(16) .034(2) Uani ? ? 1.00000 ? ?
C214 .5565(2) .29050(14) .74530(14) .028(2) Uani ? ? 1.00000 ? ?
C215 .4405(2) .29769(14) .72560(14) .026(2) Uani ? ? 1.00000 ? ?
C2151 .3096(3) .2962(2) .77466(17) .044(3) Uani ? ? 1.00000 ? ?
N221 .41495(17) .37893(11) .51145(11) .0240(17) Uani ? ? 1.00000 ? ?
N222 .50546(19) .36082(12) .45972(12) .0281(18) Uani ? ? 1.00000 ? ?
C223 .5306(2) .42696(15) .39051(14) .031(2) Uani ? ? 1.00000 ? ?
C2231 .6249(3) .42763(19) .31984(16) .051(3) Uani ? ? 1.00000 ? ?
C224 .4564(2) .48828(14) .39687(15) .033(2) Uani ? ? 1.00000 ? ?
C225 .3854(2) .45577(14) .47366(15) .028(2) Uani ? ? 1.00000 ? ?
C2251 .2891(3) .49392(15) .51430(18) .039(3) Uani ? ? 1.00000 ? ?
N231 .34406(17) .23593(11) .60443(11) .0222(17) Uani ? ? 1.00000 ? ?
N232 .44598(17) .19133(11) .59280(11) .0225(17) Uani ? ? 1.00000 ? ?
C233 .3987(2) .12434(13) .60503(12) .0225(19) Uani ? ? 1.00000 ? ?
C2331 .4862(2) .06095(13) .59990(14) .028(2) Uani ? ? 1.00000 ? ?
C234 .2659(2) .12500(14) .62413(14) .028(2) Uani ? ? 1.00000 ? ?
C235 .2346(2) .19634(14) .62364(13) .025(2) Uani ? ? 1.00000 ? ?
C2351 .1057(2) .22749(16) .64251(17) .036(3) Uani ? ? 1.00000 ? ?
P2 .83737(5) .22045(3) .47905(3) .0197(5) Uani ? ? 1.00000 ? ?
C241 .8473(2) .20492(13) .39240(12) .0212(19) Uani ? ? 1.00000 ? ?
C242 .7580(2) .15391(15) .39841(15) .031(2) Uani ? ? 1.00000 ? ?
C243 .7529(2) .14494(17) .33230(16) .036(3) Uani ? ? 1.00000 ? ?
C244 .8354(2) .18706(16) .25956(15) .035(3) Uani ? ? 1.00000 ? ?
C245 .9231(3) .23735(17) .25330(14) .037(2) Uani ? ? 1.00000 ? ?
C246 .9308(2) .24584(15) .31944(14) .031(2) Uani ? ? 1.00000 ? ?
C251 .8888(2) .12808(12) .55259(13) .0219(19) Uani ? ? 1.00000 ? ?
C252 .8379(2) .10576(14) .63355(14) .030(2) Uani ? ? 1.00000 ? ?
C253 .8775(3) .03800(15) .69246(14) .037(2) Uani ? ? 1.00000 ? ?
C254 .9672(3) -.00873(14) .67145(15) .035(2) Uani ? ? 1.00000 ? ?
C255 1.0180(2) .01212(14) .59188(16) .033(2) Uani ? ? 1.00000 ? ?
C256 .9794(2) .08014(14) .53220(14) .027(2) Uani ? ? 1.00000 ? ?
C261 .9660(2) .29006(13) .44903(13) .0233(19) Uani ? ? 1.00000 ? ?
C262 .9335(2) .36610(15) .43504(17) .036(3) Uani ? ? 1.00000 ? ?
C263 1.0267(3) .42176(16) .4137(2) .049(3) Uani ? ? 1.00000 ? ?
C264 1.1529(3) .40155(18) .40592(17) .044(3) Uani ? ? 1.00000 ? ?
C265 1.1864(2) .32584(18) .42043(17) .040(3) Uani ? ? 1.00000 ? ?
C266 1.0933(2) .27013(15) .44203(16) .034(2) Uani ? ? 1.00000 ? ?
N11 .8309(4) .1007(2) -.1583(2) .089(5) Uani ? ? 1.00000 ? ?
C11 .7631(3) .11730(18) -.11418(18) .048(3) Uani ? ? 1.00000 ? ?
C12 .6762(3) .13789(18) -.05791(18) .044(3) Uani ? ? 1.00000 ? ?
N21 .6126(3) -.06145(19) .08446(18) .065(4) Uani ? ? 1.00000 ? ?
C21 .5504(3) -.07740(17) .14621(18) .041(3) Uani ? ? 1.00000 ? ?
C22 .4652(3) -.09494(18) .22347(18) .050(3) Uani ? ? 1.00000 ? ?
H1 1.01061 .28811 -.08508 .02500 Uiso ? ? 1.00000 ? ?
H1131a .82205 .39319 .17943 .05600 Uiso ? ? 1.00000 ? ?
H1131b .70867 .38555 .14799 .05600 Uiso ? ? 1.00000 ? ?
H1131c .78231 .46492 .10756 .05600 Uiso ? ? 1.00000 ? ?
H114 1.06312 .42945 .05473 .03400 Uiso ? ? 1.00000 ? ?
H1151a 1.17101 .39171 -.11113 .05000 Uiso ? ? 1.00000 ? ?
H1151b 1.20003 .31243 -.04224 .05000 Uiso ? ? 1.00000 ? ?
H1151c 1.23366 .39050 -.04710 .05000 Uiso ? ? 1.00000 ? ?
H1231a .74929 .02368 .23690 .06100 Uiso ? ? 1.00000 ? ?
H1231b .65062 .02345 .19134 .06100 Uiso ? ? 1.00000 ? ?
H1231c .65276 .09275 .21076 .06100 Uiso ? ? 1.00000 ? ?
H124 .91537 .01371 .09621 .03700 Uiso ? ? 1.00000 ? ?
H1251a 1.12921 .16587 -.06150 .05400 Uiso ? ? 1.00000 ? ?
H1251b 1.03379 .15520 -.10358 .05400 Uiso ? ? 1.00000 ? ?
H1251c 1.09064 .08235 -.04232 .05400 Uiso ? ? 1.00000 ? ?
H1331a .46436 .33685 -.06016 .05500 Uiso ? ? 1.00000 ? ?
H1331b .47140 .38290 -.15144 .05500 Uiso ? ? 1.00000 ? ?
H1331c .49048 .42696 -.10537 .05500 Uiso ? ? 1.00000 ? ?
H134 .71575 .42010 -.25155 .03600 Uiso ? ? 1.00000 ? ?
H1351a 1.00828 .31980 -.22595 .06000 Uiso ? ? 1.00000 ? ?
H1351b 1.03253 .39837 -.22731 .06000 Uiso ? ? 1.00000 ? ?
H1351c .96687 .39863 -.28971 .06000 Uiso ? ? 1.00000 ? ?
H142 .50859 .14896 .08937 .03700 Uiso ? ? 1.00000 ? ?
H143 .39811 .06952 .06302 .04500 Uiso ? ? 1.00000 ? ?
H144 .17654 .07870 .07958 .04200 Uiso ? ? 1.00000 ? ?
H145 .06862 .17015 .11606 .04400 Uiso ? ? 1.00000 ? ?
H146 .17835 .24982 .14402 .04000 Uiso ? ? 1.00000 ? ?
H152 .44876 .41448 .02964 .03300 Uiso ? ? 1.00000 ? ?
H153 .33360 .52953 .01175 .03800 Uiso ? ? 1.00000 ? ?
H154 .16929 .52875 .11542 .03700 Uiso ? ? 1.00000 ? ?
H155 .12004 .41355 .23664 .03800 Uiso ? ? 1.00000 ? ?
H156 .22895 .29735 .25445 .03400 Uiso ? ? 1.00000 ? ?
H162 .51446 .26484 .28060 .04200 Uiso ? ? 1.00000 ? ?
H163 .45514 .19881 .42118 .05100 Uiso ? ? 1.00000 ? ?
H164 .31521 .08888 .48637 .04700 Uiso ? ? 1.00000 ? ?
H165 .23942 .04360 .41179 .04400 Uiso ? ? 1.00000 ? ?
H166 .29576 .11215 .27020 .03600 Uiso ? ? 1.00000 ? ?
H2 .28392 .33373 .62218 .03100 Uiso ? ? 1.00000 ? ?
H2131a .82314 .28337 .62028 .05200 Uiso ? ? 1.00000 ? ?
H2131b .81162 .25283 .71103 .05200 Uiso ? ? 1.00000 ? ?
H2131c .82049 .34255 .65356 .05200 Uiso ? ? 1.00000 ? ?
H214 .57211 .28304 .79483 .03500 Uiso ? ? 1.00000 ? ?
H2151a .27100 .34600 .75211 .06800 Uiso ? ? 1.00000 ? ?
H2151b .31296 .28277 .82839 .06800 Uiso ? ? 1.00000 ? ?
H2151c .25706 .25763 .77727 .06800 Uiso ? ? 1.00000 ? ?
H2231a .65791 .37629 .33412 .07800 Uiso ? ? 1.00000 ? ?
H2231b .69255 .46338 .30484 .07800 Uiso ? ? 1.00000 ? ?
H2231c .58508 .44324 .27651 .07800 Uiso ? ? 1.00000 ? ?
H224 .45523 .54119 .35605 .04000 Uiso ? ? 1.00000 ? ?
H2251a .28922 .54918 .47958 .05900 Uiso ? ? 1.00000 ? ?
H2251b .31124 .48543 .56202 .05900 Uiso ? ? 1.00000 ? ?
H2251c .20730 .47196 .52703 .05900 Uiso ? ? 1.00000 ? ?
H2331a .45438 .01114 .64246 .04300 Uiso ? ? 1.00000 ? ?
H2331b .56813 .06995 .60389 .04300 Uiso ? ? 1.00000 ? ?
H2331c .49250 .06102 .55017 .04300 Uiso ? ? 1.00000 ? ?
H234 .20878 .08446 .63496 .03500 Uiso ? ? 1.00000 ? ?
H2351a .09699 .23231 .68978 .05700 Uiso ? ? 1.00000 ? ?
H2351b .04336 .19111 .65120 .05700 Uiso ? ? 1.00000 ? ?
H2351c .09541 .27694 .59891 .05700 Uiso ? ? 1.00000 ? ?
H242 .70024 .12508 .44864 .03900 Uiso ? ? 1.00000 ? ?
H243 .69213 .10876 .33741 .04600 Uiso ? ? 1.00000 ? ?
H244 .83147 .18133 .21390 .04400 Uiso ? ? 1.00000 ? ?
H245 .97936 .26795 .20268 .04800 Uiso ? ? 1.00000 ? ?
H246 .99359 .28061 .31418 .04100 Uiso ? ? 1.00000 ? ?
H252 .77432 .13786 .64852 .03700 Uiso ? ? 1.00000 ? ?
H253 .84260 .02346 .74777 .04700 Uiso ? ? 1.00000 ? ?
H254 .99353 -.05654 .71212 .04400 Uiso ? ? 1.00000 ? ?
H255 1.08175 -.01990 .57742 .04100 Uiso ? ? 1.00000 ? ?
H256 1.01273 .09375 .47717 .03400 Uiso ? ? 1.00000 ? ?
H262 .84624 .38029 .44063 .04600 Uiso ? ? 1.00000 ? ?
H263 1.00163 .47400 .40400 .06300 Uiso ? ? 1.00000 ? ?
H264 1.21689 .43984 .39124 .05500 Uiso ? ? 1.00000 ? ?
H265 1.27437 .31168 .41549 .04900 Uiso ? ? 1.00000 ? ?
H266 1.11772 .21731 .45155 .04300 Uiso ? ? 1.00000 ? ?
H12a .69449 .19024 -.06937 .06700 Uiso ? ? 1.00000 ? ?
H12b .68601 .10268 -.00496 .06700 Uiso ? ? 1.00000 ? ?
H12c .59180 .13488 -.06125 .06700 Uiso ? ? 1.00000 ? ?
H22a .50725 -.12837 .26562 .07600 Uiso ? ? 1.00000 ? ?
H22b .39113 -.12164 .22985 .07600 Uiso ? ? 1.00000 ? ?
H22c .44273 -.04765 .22725 .07600 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 .01528(8) .02789(9) .02621(9) .00067(6) -.00020(6) -.01479(7)
Ag2 .01592(8) .02584(9) .02720(9) .00476(6) -.00200(6) -.01555(7)
B1 .0156(11) .0209(11) .0212(11) .0006(9) -.0022(9) -.0108(9)
N111 .0146(8) .0221(9) .0224(9) .0016(7) -.0030(7) -.0113(7)
N112 .0183(9) .0231(9) .0262(9) .0019(7) -.0023(7) -.0142(8)
C113 .0280(12) .0222(11) .0273(11) .0017(9) -.0068(9) -.0135(9)
C1131 .0391(14) .0386(14) .0406(14) .0019(11) -.0058(11) -.0279(12)
C114 .0274(12) .0260(11) .0309(12) -.0014(9) -.0096(9) -.0143(10)
C115 .0210(11) .0216(11) .0264(11) -.0007(8) -.0074(9) -.0096(9)
C1151 .0201(11) .0349(13) .0396(14) -.0050(10) -.0024(10) -.0169(11)
N121 .0180(9) .0213(9) .0212(8) .0022(7) -.0027(7) -.0108(7)
N122 .0217(9) .0221(9) .0230(9) .0012(7) -.0031(7) -.0112(7)
C123 .0292(12) .0216(11) .0272(11) .0008(9) -.0087(9) -.0116(9)
C1231 .0478(16) .0300(13) .0324(13) -.0073(12) -.0025(12) -.0091(11)
C124 .0352(13) .0215(11) .0376(13) .0063(9) -.0126(11) -.0167(10)
C125 .0254(11) .0246(11) .0321(12) .0062(9) -.0109(9) -.0185(10)
C1251 .0332(13) .0363(14) .0393(14) .0090(11) -.0033(11) -.0246(12)
N131 .0170(8) .0236(9) .0201(8) .0006(7) -.0023(7) -.0118(7)
N132 .0151(8) .0269(10) .0250(9) .0016(7) -.0035(7) -.0136(8)
C133 .0198(11) .0309(12) .0295(11) .0038(9) -.0077(9) -.0184(10)
C1331 .0252(12) .0540(17) .0361(13) .0118(11) -.0124(10) -.0273(13)
C134 .0275(12) .0354(13) .0259(11) .0031(10) -.0106(9) -.0153(10)
C135 .0249(11) .0302(12) .0229(10) -.0001(9) -.0050(9) -.0143(9)
C1351 .0272(13) .0615(18) .0252(12) -.0019(12) .0004(10) -.0183(12)
P1 .0159(3) .0243(3) .0227(3) .0017(2) -.0018(2) -.0126(2)
C141 .0223(11) .0234(11) .0239(10) .0021(8) -.0055(9) -.0112(9)
C142 .0238(12) .0362(13) .0355(13) .0037(10) -.0043(10) -.0226(11)
C143 .0395(15) .0362(14) .0418(14) .0061(11) -.0108(12) -.0259(12)
C144 .0420(15) .0303(13) .0342(13) -.0029(11) -.0167(11) -.0130(11)
C145 .0258(12) .0401(14) .0434(14) .0033(10) -.0151(11) -.0203(12)
C146 .0243(12) .0333(13) .0403(13) .0077(10) -.0109(10) -.0216(11)
C151 .0188(10) .0233(11) .0254(10) .0002(8) -.0037(8) -.0140(9)
C152 .0242(11) .0283(12) .0242(11) -.0024(9) -.0023(9) -.0111(9)
C153 .0292(12) .0260(12) .0319(12) -.0010(9) -.0090(10) -.0094(10)
C154 .0298(12) .0252(12) .0444(14) .0044(9) -.0145(11) -.0211(11)
C155 .0274(12) .0330(13) .0341(13) .0054(10) -.0019(10) -.0203(11)
C156 .0249(11) .0272(12) .0249(11) .0023(9) -.0023(9) -.0117(9)
C161 .0189(10) .0257(11) .0231(10) .0074(8) -.0041(8) -.0109(9)
C162 .0283(13) .0399(14) .0333(13) .0031(10) -.0100(10) -.0178(11)
C163 .0350(14) .0556(18) .0349(14) .0098(13) -.0156(11) -.0246(13)
C164 .0293(13) .0480(16) .0252(12) .0123(11) -.0063(10) -.0120(11)
C165 .0284(13) .0347(14) .0291(12) .0048(10) -.0025(10) -.0091(11)
C166 .0248(12) .0305(12) .0293(12) .0048(9) -.0049(9) -.0146(10)
B2 .0157(11) .0259(13) .0336(13) .0051(9) -.0040(10) -.0180(11)
N211 .0159(9) .0276(10) .0285(9) .0029(7) -.0021(7) -.0179(8)
N212 .0156(9) .0271(10) .0283(9) .0031(7) -.0015(7) -.0169(8)
C213 .0207(11) .0233(11) .0325(12) .0011(8) -.0075(9) -.0150(9)
C2131 .0216(12) .0479(15) .0406(14) .0044(10) -.0092(10) -.0265(12)
C214 .0280(12) .0315(12) .0278(11) -.0006(9) -.0048(9) -.0175(10)
C215 .0234(11) .0309(12) .0270(11) -.0019(9) -.0008(9) -.0170(10)
C2151 .0279(13) .072(2) .0401(15) -.0017(13) .0036(11) -.0370(15)
N221 .0194(9) .0247(9) .0312(10) .0058(7) -.0079(8) -.0156(8)
N222 .0257(10) .0299(11) .0283(10) .0078(8) -.0056(8) -.0148(8)
C223 .0302(13) .0312(13) .0286(12) .0029(10) -.0091(10) -.0102(10)
C2231 .0552(19) .0498(18) .0290(14) .0077(15) -.0011(13) -.0093(13)
C224 .0318(13) .0253(12) .0394(13) .0031(10) -.0148(11) -.0110(10)
C225 .0243(12) .0262(12) .0410(13) .0057(9) -.0159(10) -.0179(10)
C2251 .0357(14) .0307(14) .0566(17) .0110(11) -.0138(13) -.0246(13)
N231 .0172(9) .0268(10) .0263(9) .0039(7) -.0045(7) -.0160(8)
N232 .0155(9) .0239(9) .0287(9) .0038(7) -.0039(7) -.0137(8)
C233 .0243(11) .0232(11) .0197(10) .0003(8) -.0047(8) -.0099(8)
C2331 .0294(12) .0233(11) .0309(12) .0024(9) -.0044(10) -.0131(10)
C234 .0238(11) .0293(12) .0295(12) -.0050(9) -.0054(9) -.0124(10)
C235 .0183(10) .0314(12) .0253(11) .0010(9) -.0055(8) -.0128(9)
C2351 .0166(11) .0455(15) .0497(15) .0023(10) -.0055(10) -.0264(13)
P2 .0156(2) .0209(3) .0225(3) .0026(2) -.0015(2) -.0117(2)
C241 .0187(10) .0239(11) .0228(10) .0058(8) -.0046(8) -.0134(9)
C242 .0272(12) .0381(14) .0302(12) -.0031(10) -.0018(10) -.0187(11)
C243 .0324(13) .0462(16) .0424(15) .0052(11) -.0126(11) -.0289(13)
C244 .0364(14) .0476(16) .0309(12) .0176(12) -.0160(11) -.0260(12)
C245 .0342(14) .0491(16) .0233(12) .0036(12) -.0005(10) -.0155(11)
C246 .0237(12) .0392(14) .0291(12) -.0020(10) -.0009(9) -.0158(11)
C251 .0203(10) .0188(10) .0274(11) .0015(8) -.0059(8) -.0113(9)
C252 .0310(13) .0286(12) .0289(12) .0036(10) -.0018(10) -.0145(10)
C253 .0450(15) .0324(14) .0237(12) .0006(11) -.0037(11) -.0072(10)
C254 .0426(15) .0213(12) .0368(13) .0029(10) -.0155(11) -.0074(10)
C255 .0337(13) .0254(12) .0445(14) .0089(10) -.0135(11) -.0194(11)
C256 .0247(11) .0291(12) .0286(11) .0041(9) -.0052(9) -.0162(10)
C261 .0209(11) .0239(11) .0230(10) -.0016(8) -.0024(8) -.0100(9)
C262 .0319(13) .0268(13) .0488(15) .0012(10) -.0041(11) -.0187(12)
C263 .0485(18) .0272(14) .065(2) -.0086(12) -.0008(15) -.0203(14)
C264 .0461(17) .0467(17) .0401(15) -.0218(13) -.0011(13) -.0201(13)
C265 .0245(13) .0502(17) .0435(15) -.0085(11) -.0070(11) -.0187(13)
C266 .0226(12) .0340(13) .0445(14) .0010(10) -.0074(10) -.0185(12)
N11 .109(3) .102(3) .066(2) .013(2) -.005(2) -.056(2)
C11 .065(2) .0419(16) .0437(16) .0008(14) -.0178(15) -.0229(14)
C12 .0454(17) .0517(18) .0486(16) .0016(13) -.0167(14) -.0312(14)
N21 .063(2) .072(2) .0611(19) -.0027(16) .0030(15) -.0394(17)
C21 .0447(16) .0391(15) .0461(16) .0019(12) -.0152(13) -.0230(13)
C22 .069(2) .0432(17) .0376(15) -.0135(15) -.0072(14) -.0183(13)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Ag1 N112 . . 2.281(2) ?
Ag1 N122 . . 2.364(2) ?
Ag1 N132 . . 2.418(2) ?
Ag1 P1 . . 2.3556(6) ?
Ag2 N212 . . 2.364(3) ?
Ag2 N222 . . 2.322(2) ?
Ag2 N232 . . 2.3186(17) ?
Ag2 P2 . . 2.3387(6) ?
B1 N111 . . 1.550(4) ?
B1 N121 . . 1.548(3) ?
B1 N131 . . 1.547(3) ?
B1 H1 . . .988 ?
N111 N112 . . 1.373(3) ?
N111 C115 . . 1.356(3) ?
N112 C113 . . 1.331(4) ?
C113 C1131 . . 1.501(4) ?
C113 C114 . . 1.399(3) ?
C1131 H1131a . . .953 ?
C1131 H1131b . . .959 ?
C1131 H1131c . . .952 ?
C114 C115 . . 1.383(4) ?
C114 H114 . . .962 ?
C115 C1151 . . 1.497(3) ?
C1151 H1151a . . .964 ?
C1151 H1151b . . .947 ?
C1151 H1151c . . .949 ?
N121 N122 . . 1.373(2) ?
N121 C125 . . 1.361(3) ?
N122 C123 . . 1.340(3) ?
C123 C1231 . . 1.490(3) ?
C123 C124 . . 1.404(4) ?
C1231 H1231a . . .953 ?
C1231 H1231b . . .957 ?
C1231 H1231c . . .951 ?
C124 C125 . . 1.375(3) ?
C124 H124 . . .958 ?
C125 C1251 . . 1.495(4) ?
C1251 H1251a . . .955 ?
C1251 H1251b . . .957 ?
C1251 H1251c . . .950 ?
N131 N132 . . 1.375(2) ?
N131 C135 . . 1.353(3) ?
N132 C133 . . 1.335(3) ?
C133 C1331 . . 1.495(3) ?
C133 C134 . . 1.395(3) ?
C1331 H1331a . . .958 ?
C1331 H1331b . . .947 ?
C1331 H1331c . . .959 ?
C134 C135 . . 1.384(3) ?
C134 H134 . . .964 ?
C135 C1351 . . 1.501(3) ?
C1351 H1351a . . .948 ?
C1351 H1351b . . .954 ?
C1351 H1351c . . .958 ?
P1 C141 . . 1.825(3) ?
P1 C151 . . 1.828(2) ?
P1 C161 . . 1.831(2) ?
C141 C142 . . 1.400(4) ?
C141 C146 . . 1.392(3) ?
C142 C143 . . 1.387(5) ?
C142 H142 . . .957 ?
C143 C144 . . 1.389(4) ?
C143 H143 . . .956 ?
C144 C145 . . 1.379(5) ?
C144 H144 . . .953 ?
C145 C146 . . 1.391(5) ?
C145 H145 . . .955 ?
C146 H146 . . .958 ?
C151 C152 . . 1.395(3) ?
C151 C156 . . 1.398(3) ?
C152 C153 . . 1.394(4) ?
C152 H152 . . .959 ?
C153 C154 . . 1.387(4) ?
C153 H153 . . .958 ?
C154 C155 . . 1.384(3) ?
C154 H154 . . .954 ?
C155 C156 . . 1.391(4) ?
C155 H155 . . .954 ?
C156 H156 . . .9663 ?
C161 C162 . . 1.402(5) ?
C161 C166 . . 1.390(3) ?
C162 C163 . . 1.398(4) ?
C162 H162 . . .967 ?
C163 C164 . . 1.378(4) ?
C163 H163 . . .968 ?
C164 C165 . . 1.381(5) ?
C164 H164 . . .965 ?
C165 C166 . . 1.399(3) ?
C165 H165 . . .972 ?
C166 H166 . . .962 ?
B2 N211 . . 1.549(4) ?
B2 N221 . . 1.549(3) ?
B2 N231 . . 1.554(4) ?
B2 H2 . . .986 ?
N211 N212 . . 1.373(2) ?
N211 C215 . . 1.357(4) ?
N212 C213 . . 1.335(4) ?
C213 C2131 . . 1.495(3) ?
C213 C214 . . 1.405(3) ?
C2131 H2131a . . .953 ?
C2131 H2131b . . .956 ?
C2131 H2131c . . .948 ?
C214 C215 . . 1.381(4) ?
C214 H214 . . .961 ?
C215 C2151 . . 1.503(3) ?
C2151 H2151a . . .950 ?
C2151 H2151b . . .961 ?
C2151 H2151c . . .958 ?
N221 N222 . . 1.373(3) ?
N221 C225 . . 1.353(3) ?
N222 C223 . . 1.335(3) ?
C223 C2231 . . 1.498(4) ?
C223 C224 . . 1.401(4) ?
C2231 H2231a . . .951 ?
C2231 H2231b . . .953 ?
C2231 H2231c . . .950 ?
C224 C225 . . 1.369(3) ?
C224 H224 . . .953 ?
C225 C2251 . . 1.502(4) ?
C2251 H2251a . . .955 ?
C2251 H2251b . . .951 ?
C2251 H2251c . . .950 ?
N231 N232 . . 1.375(3) ?
N231 C235 . . 1.355(3) ?
N232 C233 . . 1.332(3) ?
C233 C2331 . . 1.499(4) ?
C233 C234 . . 1.402(3) ?
C2331 H2331a . . .951 ?
C2331 H2331b . . .953 ?
C2331 H2331c . . .953 ?
C234 C235 . . 1.380(4) ?
C234 H234 . . .959 ?
C235 C2351 . . 1.501(3) ?
C2351 H2351a . . .949 ?
C2351 H2351b . . .953 ?
C2351 H2351c . . .950 ?
P2 C241 . . 1.824(3) ?
P2 C251 . . 1.821(2) ?
P2 C261 . . 1.828(3) ?
C241 C242 . . 1.398(4) ?
C241 C246 . . 1.386(3) ?
C242 C243 . . 1.391(5) ?
C242 H242 . . .958 ?
C243 C244 . . 1.382(3) ?
C243 H243 . . .964 ?
C244 C245 . . 1.372(5) ?
C244 H244 . . .957 ?
C245 C246 . . 1.395(5) ?
C245 H245 . . .961 ?
C246 H246 . . .959 ?
C251 C252 . . 1.399(3) ?
C251 C256 . . 1.399(4) ?
C252 C253 . . 1.385(3) ?
C252 H252 . . .966 ?
C253 C254 . . 1.382(4) ?
C253 H253 . . .958 ?
C254 C255 . . 1.380(4) ?
C254 H254 . . .963 ?
C255 C256 . . 1.391(3) ?
C255 H255 . . .962 ?
C256 H256 . . .955 ?
C261 C262 . . 1.384(4) ?
C261 C266 . . 1.391(3) ?
C262 C263 . . 1.394(4) ?
C262 H262 . . .956 ?
C263 C264 . . 1.381(4) ?
C263 H263 . . .957 ?
C264 C265 . . 1.378(5) ?
C264 H264 . . .959 ?
C265 C266 . . 1.393(4) ?
C265 H265 . . .963 ?
C266 H266 . . .966 ?
N11 C11 . . 1.136(6) ?
C11 C12 . . 1.443(5) ?
C12 H12a . . .956 ?
C12 H12b . . .955 ?
C12 H12c . . .946 ?
N21 C21 . . 1.137(4) ?
C21 C22 . . 1.462(4) ?
C22 H22a . . .960 ?
C22 H22b . . .951 ?
C22 H22c . . .952 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
N112 Ag1 N122 . . . 81.28(7) ?
N112 Ag1 N132 . . . 81.88(7) ?
N112 Ag1 P1 . . . 143.26(6) ?
N122 Ag1 N132 . . . 83.90(6) ?
N122 Ag1 P1 . . . 125.32(4) ?
N132 Ag1 P1 . . . 121.85(5) ?
N212 Ag2 N222 . . . 83.67(8) ?
N212 Ag2 N232 . . . 84.11(8) ?
N212 Ag2 P2 . . . 124.44(5) ?
N222 Ag2 N232 . . . 82.82(6) ?
N222 Ag2 P2 . . . 132.80(5) ?
N232 Ag2 P2 . . . 131.71(5) ?
N111 B1 N121 . . . 110.53(18) ?
N111 B1 N131 . . . 110.2(2) ?
N111 B1 H1 . . . 109.1 ?
N121 B1 N131 . . . 111.0(2) ?
N121 B1 H1 . . . 109.2 ?
N131 B1 H1 . . . 106.7 ?
B1 N111 N112 . . . 122.20(19) ?
B1 N111 C115 . . . 128.15(19) ?
N112 N111 C115 . . . 109.6(2) ?
Ag1 N112 N111 . . . 117.70(18) ?
Ag1 N112 C113 . . . 134.71(15) ?
N111 N112 C113 . . . 106.91(19) ?
N112 C113 C1131 . . . 120.9(2) ?
N112 C113 C114 . . . 110.2(2) ?
C1131 C113 C114 . . . 129.0(3) ?
C113 C1131 H1131a . . . 110.2 ?
C113 C1131 H1131b . . . 110.3 ?
C113 C1131 H1131c . . . 110.4 ?
H1131a C1131 H1131b . . . 108.4 ?
H1131a C1131 H1131c . . . 108.9 ?
H1131b C1131 H1131c . . . 108.5 ?
C113 C114 C115 . . . 105.6(3) ?
C113 C114 H114 . . . 127.2 ?
C115 C114 H114 . . . 127.2 ?
N111 C115 C114 . . . 107.7(2) ?
N111 C115 C1151 . . . 123.7(3) ?
C114 C115 C1151 . . . 128.6(3) ?
C115 C1151 H1151a . . . 110.1 ?
C115 C1151 H1151b . . . 111.2 ?
C115 C1151 H1151c . . . 110.2 ?
H1151a C1151 H1151b . . . 108.5 ?
H1151a C1151 H1151c . . . 108.2 ?
H1151b C1151 H1151c . . . 108.6 ?
B1 N121 N122 . . . 120.81(19) ?
B1 N121 C125 . . . 128.83(17) ?
N122 N121 C125 . . . 110.24(15) ?
Ag1 N122 N121 . . . 116.34(12) ?
Ag1 N122 C123 . . . 135.67(14) ?
N121 N122 C123 . . . 106.37(19) ?
N122 C123 C1231 . . . 120.5(2) ?
N122 C123 C124 . . . 109.92(17) ?
C1231 C123 C124 . . . 129.6(2) ?
C123 C1231 H1231a . . . 108.4 ?
C123 C1231 H1231b . . . 108.5 ?
C123 C1231 H1231c . . . 110.6 ?
H1231a C1231 H1231b . . . 108.6 ?
H1231a C1231 H1231c . . . 111.4 ?
H1231b C1231 H1231c . . . 109.2 ?
C123 C124 C125 . . . 106.1(2) ?
C123 C124 H124 . . . 127.3 ?
C125 C124 H124 . . . 126.7 ?
N121 C125 C124 . . . 107.4(2) ?
N121 C125 C1251 . . . 123.35(18) ?
C124 C125 C1251 . . . 129.3(2) ?
C125 C1251 H1251a . . . 110.7 ?
C125 C1251 H1251b . . . 110.4 ?
C125 C1251 H1251c . . . 110.4 ?
H1251a C1251 H1251b . . . 108.4 ?
H1251a C1251 H1251c . . . 108.9 ?
H1251b C1251 H1251c . . . 108.0 ?
B1 N131 N132 . . . 121.29(16) ?
B1 N131 C135 . . . 128.55(17) ?
N132 N131 C135 . . . 110.10(18) ?
Ag1 N132 N131 . . . 115.69(14) ?
Ag1 N132 C133 . . . 137.19(15) ?
N131 N132 C133 . . . 106.11(17) ?
N132 C133 C1331 . . . 120.8(2) ?
N132 C133 C134 . . . 110.7(2) ?
C1331 C133 C134 . . . 128.5(2) ?
C133 C1331 H1331a . . . 109.8 ?
C133 C1331 H1331b . . . 110.5 ?
C133 C1331 H1331c . . . 110.1 ?
H1331a C1331 H1331b . . . 109.1 ?
H1331a C1331 H1331c . . . 108.1 ?
H1331b C1331 H1331c . . . 109.3 ?
C133 C134 C135 . . . 105.4(2) ?
C133 C134 H134 . . . 128.0 ?
C135 C134 H134 . . . 126.5 ?
N131 C135 C134 . . . 107.67(19) ?
N131 C135 C1351 . . . 123.3(2) ?
C134 C135 C1351 . . . 129.1(2) ?
C135 C1351 H1351a . . . 110.4 ?
C135 C1351 H1351b . . . 110.2 ?
C135 C1351 H1351c . . . 109.7 ?
H1351a C1351 H1351b . . . 109.3 ?
H1351a C1351 H1351c . . . 109.0 ?
H1351b C1351 H1351c . . . 108.3 ?
Ag1 P1 C141 . . . 109.21(8) ?
Ag1 P1 C151 . . . 116.95(6) ?
Ag1 P1 C161 . . . 120.43(7) ?
C141 P1 C151 . . . 104.96(12) ?
C141 P1 C161 . . . 102.01(11) ?
C151 P1 C161 . . . 101.33(11) ?
P1 C141 C142 . . . 118.06(19) ?
P1 C141 C146 . . . 123.1(2) ?
C142 C141 C146 . . . 118.7(3) ?
C141 C142 C143 . . . 120.5(2) ?
C141 C142 H142 . . . 119.8 ?
C143 C142 H142 . . . 119.7 ?
C142 C143 C144 . . . 119.9(3) ?
C142 C143 H143 . . . 120.0 ?
C144 C143 H143 . . . 120.1 ?
C143 C144 C145 . . . 120.0(3) ?
C143 C144 H144 . . . 120.6 ?
C145 C144 H144 . . . 119.4 ?
C144 C145 C146 . . . 120.2(3) ?
C144 C145 H145 . . . 119.2 ?
C146 C145 H145 . . . 120.6 ?
C141 C146 C145 . . . 120.5(3) ?
C141 C146 H146 . . . 119.4 ?
C145 C146 H146 . . . 120.1 ?
P1 C151 C152 . . . 118.33(18) ?
P1 C151 C156 . . . 123.00(14) ?
C152 C151 C156 . . . 118.7(2) ?
C151 C152 C153 . . . 120.6(2) ?
C151 C152 H152 . . . 119.5 ?
C153 C152 H152 . . . 119.94 ?
C152 C153 C154 . . . 120.20(19) ?
C152 C153 H153 . . . 120.1 ?
C154 C153 H153 . . . 119.7 ?
C153 C154 C155 . . . 119.6(2) ?
C153 C154 H154 . . . 120.3 ?
C155 C154 H154 . . . 120.1 ?
C154 C155 C156 . . . 120.5(2) ?
C154 C155 H155 . . . 119.8 ?
C156 C155 H155 . . . 119.7 ?
C151 C156 C155 . . . 120.45(18) ?
C151 C156 H156 . . . 120.0 ?
C155 C156 H156 . . . 119.6 ?
P1 C161 C162 . . . 118.10(16) ?
P1 C161 C166 . . . 122.9(2) ?
C162 C161 C166 . . . 118.8(2) ?
C161 C162 C163 . . . 120.2(3) ?
C161 C162 H162 . . . 119.4 ?
C163 C162 H162 . . . 120.4 ?
C162 C163 C164 . . . 120.1(3) ?
C162 C163 H163 . . . 118.8 ?
C164 C163 H163 . . . 121.1 ?
C163 C164 C165 . . . 120.4(2) ?
C163 C164 H164 . . . 120.3 ?
C165 C164 H164 . . . 119.4 ?
C164 C165 C166 . . . 119.9(2) ?
C164 C165 H165 . . . 120.0 ?
C166 C165 H165 . . . 120.1 ?
C161 C166 C165 . . . 120.5(3) ?
C161 C166 H166 . . . 119.3 ?
C165 C166 H166 . . . 120.2 ?
N211 B2 N221 . . . 109.86(18) ?
N211 B2 N231 . . . 109.26(18) ?
N211 B2 H2 . . . 108.6 ?
N221 B2 N231 . . . 110.6(2) ?
N221 B2 H2 . . . 109.9 ?
N231 B2 H2 . . . 108.6 ?
B2 N211 N212 . . . 120.8(2) ?
B2 N211 C215 . . . 129.22(18) ?
N212 N211 C215 . . . 110.0(2) ?
Ag2 N212 N211 . . . 112.89(17) ?
Ag2 N212 C213 . . . 132.10(16) ?
N211 N212 C213 . . . 106.4(2) ?
N212 C213 C2131 . . . 120.7(2) ?
N212 C213 C214 . . . 110.5(2) ?
C2131 C213 C214 . . . 128.8(3) ?
C213 C2131 H2131a . . . 109.8 ?
C213 C2131 H2131b . . . 109.41 ?
C213 C2131 H2131c . . . 110.2 ?
H2131a C2131 H2131b . . . 108.8 ?
H2131a C2131 H2131c . . . 109.4 ?
H2131b C2131 H2131c . . . 109.2 ?
C213 C214 C215 . . . 105.2(2) ?
C213 C214 H214 . . . 127.4 ?
C215 C214 H214 . . . 127.4 ?
N211 C215 C214 . . . 107.9(2) ?
N211 C215 C2151 . . . 122.7(2) ?
C214 C215 C2151 . . . 129.4(3) ?
C215 C2151 H2151a . . . 110.9 ?
C215 C2151 H2151b . . . 110.5 ?
C215 C2151 H2151c . . . 110.5 ?
H2151a C2151 H2151b . . . 108.6 ?
H2151a C2151 H2151c . . . 108.4 ?
H2151b C2151 H2151c . . . 107.8 ?
B2 N221 N222 . . . 121.37(18) ?
B2 N221 C225 . . . 129.2(2) ?
N222 N221 C225 . . . 109.39(17) ?
Ag2 N222 N221 . . . 113.22(13) ?
Ag2 N222 C223 . . . 131.05(16) ?
N221 N222 C223 . . . 106.5(2) ?
N222 C223 C2231 . . . 120.5(2) ?
N222 C223 C224 . . . 110.2(2) ?
C2231 C223 C224 . . . 129.3(2) ?
C223 C2231 H2231a . . . 109.1 ?
C223 C2231 H2231b . . . 109.1 ?
C223 C2231 H2231c . . . 109.8 ?
H2231a C2231 H2231b . . . 109.1 ?
H2231a C2231 H2231c . . . 109.6 ?
H2231b C2231 H2231c . . . 110.0 ?
C223 C224 C225 . . . 105.3(2) ?
C223 C224 H224 . . . 127.1 ?
C225 C224 H224 . . . 127.5 ?
N221 C225 C224 . . . 108.6(2) ?
N221 C225 C2251 . . . 122.4(2) ?
C224 C225 C2251 . . . 129.0(2) ?
C225 C2251 H2251a . . . 109.2 ?
C225 C2251 H2251b . . . 109.2 ?
C225 C2251 H2251c . . . 110.0 ?
H2251a C2251 H2251b . . . 109.0 ?
H2251a C2251 H2251c . . . 109.9 ?
H2251b C2251 H2251c . . . 109.5 ?
B2 N231 N232 . . . 120.28(18) ?
B2 N231 C235 . . . 129.7(2) ?
N232 N231 C235 . . . 109.9(2) ?
Ag2 N232 N231 . . . 115.29(13) ?
Ag2 N232 C233 . . . 134.80(16) ?
N231 N232 C233 . . . 106.58(18) ?
N232 C233 C2331 . . . 120.0(2) ?
N232 C233 C234 . . . 110.2(2) ?
C2331 C233 C234 . . . 129.7(2) ?
C233 C2331 H2331a . . . 109.7 ?
C233 C2331 H2331b . . . 109.6 ?
C233 C2331 H2331c . . . 109.9 ?
H2331a C2331 H2331b . . . 109.2 ?
H2331a C2331 H2331c . . . 109.2 ?
H2331b C2331 H2331c . . . 109.3 ?
C233 C234 C235 . . . 105.5(2) ?
C233 C234 H234 . . . 127.2 ?
C235 C234 H234 . . . 127.3 ?
N231 C235 C234 . . . 107.8(2) ?
N231 C235 C2351 . . . 123.5(3) ?
C234 C235 C2351 . . . 128.7(2) ?
C235 C2351 H2351a . . . 109.0 ?
C235 C2351 H2351b . . . 108.7 ?
C235 C2351 H2351c . . . 109.7 ?
H2351a C2351 H2351b . . . 109.3 ?
H2351a C2351 H2351c . . . 110.8 ?
H2351b C2351 H2351c . . . 109.4 ?
Ag2 P2 C241 . . . 113.02(7) ?
Ag2 P2 C251 . . . 114.40(7) ?
Ag2 P2 C261 . . . 114.59(8) ?
C241 P2 C251 . . . 104.47(12) ?
C241 P2 C261 . . . 105.13(11) ?
C251 P2 C261 . . . 104.14(11) ?
P2 C241 C242 . . . 117.57(16) ?
P2 C241 C246 . . . 123.6(2) ?
C242 C241 C246 . . . 118.6(3) ?
C241 C242 C243 . . . 120.5(2) ?
C241 C242 H242 . . . 119.2 ?
C243 C242 H242 . . . 120.3 ?
C242 C243 C244 . . . 120.3(3) ?
C242 C243 H243 . . . 119.8 ?
C244 C243 H243 . . . 119.9 ?
C243 C244 C245 . . . 119.4(3) ?
C243 C244 H244 . . . 120.4 ?
C245 C244 H244 . . . 120.2 ?
C244 C245 C246 . . . 120.9(2) ?
C244 C245 H245 . . . 120.1 ?
C246 C245 H245 . . . 119.0 ?
C241 C246 C245 . . . 120.3(3) ?
C241 C246 H246 . . . 119.9 ?
C245 C246 H246 . . . 119.8 ?
P2 C251 C252 . . . 117.88(18) ?
P2 C251 C256 . . . 123.35(17) ?
C252 C251 C256 . . . 118.73(19) ?
C251 C252 C253 . . . 120.7(2) ?
C251 C252 H252 . . . 119.7 ?
C253 C252 H252 . . . 119.7 ?
C252 C253 C254 . . . 120.0(2) ?
C252 C253 H253 . . . 120.1 ?
C254 C253 H253 . . . 120.0 ?
C253 C254 C255 . . . 120.2(2) ?
C253 C254 H254 . . . 120.3 ?
C255 C254 H254 . . . 119.5 ?
C254 C255 C256 . . . 120.4(3) ?
C254 C255 H255 . . . 120.0 ?
C256 C255 H255 . . . 119.6 ?
C251 C256 C255 . . . 120.0(2) ?
C251 C256 H256 . . . 119.6 ?
C255 C256 H256 . . . 120.4 ?
P2 C261 C262 . . . 117.64(18) ?
P2 C261 C266 . . . 123.7(2) ?
C262 C261 C266 . . . 118.6(2) ?
C261 C262 C263 . . . 120.7(2) ?
C261 C262 H262 . . . 119.5 ?
C263 C262 H262 . . . 119.9 ?
C262 C263 C264 . . . 120.2(3) ?
C262 C263 H263 . . . 118.9 ?
C264 C263 H263 . . . 120.9 ?
C263 C264 C265 . . . 119.7(3) ?
C263 C264 H264 . . . 120.2 ?
C265 C264 H264 . . . 120.1 ?
C264 C265 C266 . . . 120.1(3) ?
C264 C265 H265 . . . 119.7 ?
C266 C265 H265 . . . 120.2 ?
C261 C266 C265 . . . 120.7(3) ?
C261 C266 H266 . . . 119.8 ?
C265 C266 H266 . . . 119.5 ?
N11 C11 C12 . . . 179.5(4) ?
C11 C12 H12a . . . 109.7 ?
C11 C12 H12b . . . 109.5 ?
C11 C12 H12c . . . 110.2 ?
H12a C12 H12b . . . 108.5 ?
H12a C12 H12c . . . 109.3 ?
H12b C12 H12c . . . 109.6 ?
N21 C21 C22 . . . 176.9(3) ?
C21 C22 H22a . . . 109.4 ?
C21 C22 H22b . . . 109.9 ?
C21 C22 H22c . . . 110.3 ?
H22a C22 H22b . . . 108.6 ?
H22a C22 H22c . . . 108.6 ?
H22b C22 H22c . . . 110.1 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag #<< enter YES for value to be published
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag #<< enter YES for value to be published
? ? ? ? ? ? ? ? ? ? ?

#--------------------------------------------------------------------------
#      Special items requested by author for inclusion in paper
#--------------------------------------------------------------------------

loop_
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_defn
? ?

#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?

_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             1464

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              14
_reflns_limit_k_min              -25
_reflns_limit_k_max              26
_reflns_limit_l_min              -24
_reflns_limit_l_max              26
_reflns_number_observed          ?
_reflns_d_resolution_high        .734
_reflns_d_resolution_low         16.939

_diffrn_reflns_av_sigmaI/netI    .039
_diffrn_reflns_theta_min         1.2
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .043
_refine_ls_wR_factor_all         .049
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_shift/su_mean         .0002

#==========================================================================
#       Structure Factor lists should be submitted as separate files
#==========================================================================

#-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end

#===END