# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_acetone_et2O
_database_code_depnum_ccdc_archive 'CCDC 1400747'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2015-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C38 H34 Ag2 N10, 2(B F4), 0.74(C3 H6 O), 0.62(C4 H10 O)'
_chemical_formula_sum            'C42.67 H44.58 Ag2 B2 F8 N10 O1.35'
_chemical_formula_weight         1108.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         '(C19 N9 H17 Ag B F4)2 C3 H6 O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.35064(18)
_cell_length_b                   16.2471(3)
_cell_length_c                   29.6352(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3085(18)
_cell_angle_gamma                90.00
_cell_volume                     4982.41(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15497
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.8470
_cell_measurement_theta_min      4.0110
_exptl_absorpt_coefficient_mu    6.942
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2230
_exptl_crystal_size_max          0.2939
_exptl_crystal_size_mid          0.1005
_exptl_crystal_size_min          0.0387
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44385
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.67
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00    2.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8413   37.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega -117.00  -15.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8413  -37.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -79.00  -16.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8413  125.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
  4 omega -101.00  -75.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -125.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -62.00  -15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  125.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -30.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega   88.00  176.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   45.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   55.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -30.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega   29.00   55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   24.00  103.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -94.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 11 omega  102.00  176.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  125.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
 12 omega  109.00  163.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   45.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 13 omega -115.00  -11.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8413  -57.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 14 omega -115.00  -11.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8413  -57.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
 15 omega    1.00   83.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8413  -99.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
 16 omega   77.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   30.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 17 omega   77.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   30.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 18 omega   23.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -94.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
 19 omega   73.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   77.0000 -180.0000 105

#__ type_ start__ end____ width___ exp.time_
 20 omega   73.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   77.0000   90.0000 105

#__ type_ start__ end____ width___ exp.time_
 21 omega   29.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -30.0000   90.0000 58
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1052081000
_diffrn_orient_matrix_UB_12      0.0388753000
_diffrn_orient_matrix_UB_13      0.0308007000
_diffrn_orient_matrix_UB_21      -0.1052284000
_diffrn_orient_matrix_UB_22      0.0396222000
_diffrn_orient_matrix_UB_23      0.0287844000
_diffrn_orient_matrix_UB_31      -0.0009451000
_diffrn_orient_matrix_UB_32      -0.0769232000
_diffrn_orient_matrix_UB_33      0.0304470000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_number_gt                8411
_reflns_number_total             9900
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1051P)²+7.0507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1789
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1a(0.067) H1b(0.067) H2a(0.082) H2b(0.082) H21(0.063) H22(0.076)
 H23(0.07) H11(0.075) H12(0.08) H13(0.074) H37(0.061) H35(0.058) H36(0.057)
 H32(0.059) H33(0.061) H5(0.066) H6(0.069) H2(0.065) H3(0.06) H41(0.074)
 H42(0.085) H43(0.079) H51(0.069) H52(0.077) H53(0.072) H77(0.064) H73(0.071)
 H72(0.071) H76(0.071) H75(0.068) H63(0.064) H62(0.068) H66(0.074) H65(0.072)
 H2Sa(0.184) H2Sb(0.184) H2Sc(0.184) H3Sa(0.128) H3Sb(0.128) H3Sc(0.128)
 H4Sa(0.226) H4Sb(0.226) H5Sa(0.168) H5Sb(0.168) H5Sc(0.168) H6Sa(0.107)
 H6Sb(0.107) H7Sa(0.191) H7Sb(0.191) H7Sc(0.191)
 Fixed X: H1a(0.5444) H1b(0.6134) H2a(-0.0557) H2b(-0.0931) H21(0.1257)
 H22(0.3128) H23(0.5099) H11(0.2649) H12(0.4696) H13(0.5908) H37(0.5546)
 H35(0.3237) H36(0.3424) H32(0.6351) H33(0.6137) H5(0.3132) H6(0.3327)
 H2(0.721) H3(0.7009) H41(0.4157) H42(0.2415) H43(0.0378) H51(0.2482)
 H52(0.0315) H53(-0.0786) H77(-0.0224) H73(0.1094) H72(0.0784) H76(-0.0034)
 H75(0.0254) H63(-0.0862) H62(-0.1178) H66(0.0633) H65(0.0886) H2Sa(-0.024)
 H2Sb(-0.0213) H2Sc(0.0211) H3Sa(-0.3542) H3Sb(-0.2576) H3Sc(-0.2779)
 H4Sa(0.6131) H4Sb(0.6592) H5Sa(0.8437) H5Sb(0.7516) H5Sc(0.7853) H6Sa(0.4187)
 H6Sb(0.459) H7Sa(0.2526) H7Sb(0.3195) H7Sc(0.3379)
 Fixed Y: H1a(0.5607) H1b(0.5554) H2a(0.0088) H2b(-0.0045) H21(-0.1186) H22(-
 0.1705) H23(-0.1431) H11(-0.1605) H12(-0.2429) H13(-0.1942) H37(-0.0862)
 H35(0.055) H36(0.1954) H32(0.1547) H33(0.014) H5(0.3083) H6(0.4495) H2(0.4275)
 H3(0.2854) H41(0.6097) H42(0.6553) H43(0.6639) H51(0.7427) H52(0.8089)
 H53(0.7419) H77(0.6265) H73(0.4741) H72(0.339) H76(0.4136) H75(0.5506)
 H63(0.243) H62(0.105) H66(0.1318) H65(0.2742) H2Sa(-0.1502) H2Sb(-0.0568)
 H2Sc(-0.0784) H3Sa(-0.0773) H3Sb(-0.0611) H3Sc(-0.1526) H4Sa(0.7128)
 H4Sb(0.6495) H5Sa(0.6236) H5Sb(0.5787) H5Sc(0.6742) H6Sa(0.6789) H6Sb(0.6007)
 H7Sa(0.5995) H7Sb(0.5853) H7Sc(0.5189)
 Fixed Z: H1a(0.5975) H1b(0.6419) H2a(0.5776) H2b(0.6251) H21(0.5029)
 H22(0.4587) H23(0.5061) H11(0.7114) H12(0.7106) H13(0.6432) H37(0.5837)
 H35(0.5551) H36(0.5674) H32(0.6582) H33(0.6462) H5(0.6155) H6(0.6208)
 H2(0.6317) H3(0.6274) H41(0.7766) H42(0.828) H43(0.7805) H51(0.577)
 H52(0.5817) H53(0.6469) H77(0.7004) H73(0.7335) H72(0.7114) H76(0.5847)
 H75(0.6063) H63(0.6903) H62(0.6746) H66(0.5569) H65(0.5713) H2Sa(0.7462)
 H2Sb(0.7633) H2Sc(0.7131) H3Sa(0.7375) H3Sb(0.7794) H3Sc(0.7605) H4Sa(0.5284)
 H4Sb(0.4902) H5Sa(0.5357) H5Sb(0.5707) H5Sc(0.5769) H6Sa(0.5019) H6Sb(0.4726)
 H7Sa(0.5013) H7Sb(0.5499) H7Sc(0.5107)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ag1 Ag 0.37768(3) 0.60290(3) 0.658429(14) 0.05956(15) Uani 1 d . . .
Ag2 Ag 0.15296(3) -0.04580(2) 0.620841(13) 0.05545(14) Uani 1 d . . .
N1 N 0.5383(4) 0.5414(3) 0.62660(16) 0.0557(10) Uani 1 d . . .
H1a H 0.5444 0.5607 0.5975 0.067 Uiso 1 calc . . R
H1b H 0.6134 0.5554 0.6419 0.067 Uiso 1 calc . . R
N2 N -0.0308(5) 0.0179(3) 0.6072(2) 0.0684(13) Uani 1 d . . .
H2a H -0.0557 0.0088 0.5776 0.082 Uiso 1 calc . . R
H2b H -0.0931 -0.0045 0.6251 0.082 Uiso 1 calc . . R
N11 N 0.3229(4) -0.1047(3) 0.65443(14) 0.0536(10) Uani 1 d . . .
N12 N 0.4336(4) -0.1180(3) 0.63167(14) 0.0513(9) Uani 1 d . . .
N21 N 0.2526(4) -0.0884(3) 0.55274(14) 0.0493(9) Uani 1 d . . .
N22 N 0.3835(4) -0.0977(3) 0.55324(14) 0.0504(9) Uani 1 d . . .
N41 N 0.2800(4) 0.6078(3) 0.72602(15) 0.0556(10) Uani 1 d . . .
N42 N 0.1530(4) 0.6276(3) 0.72797(15) 0.0535(10) Uani 1 d . . .
N51 N 0.2014(4) 0.6730(3) 0.63076(15) 0.0548(10) Uani 1 d . . .
N52 N 0.0904(4) 0.6743(3) 0.65416(15) 0.0541(10) Uani 1 d . . .
C1 C 0.5287(4) 0.4529(3) 0.62515(17) 0.0507(11) Uani 1 d . . .
C2 C 0.6379(5) 0.4033(4) 0.62797(18) 0.0543(12) Uani 1 d . . .
H2 H 0.7210 0.4275 0.6317 0.065 Uiso 1 calc . . R
C3 C 0.6255(4) 0.3186(3) 0.62540(17) 0.0502(11) Uani 1 d . . .
H3 H 0.7009 0.2854 0.6274 0.060 Uiso 1 calc . . R
C4 C 0.5049(4) 0.2807(3) 0.61996(15) 0.0473(10) Uani 1 d . . .
C5 C 0.3968(4) 0.3321(4) 0.61851(18) 0.0552(12) Uani 1 d . . .
H5 H 0.3132 0.3083 0.6155 0.066 Uiso 1 calc . . R
C6 C 0.4082(5) 0.4162(4) 0.6214(2) 0.0577(12) Uani 1 d . . .
H6 H 0.3327 0.4495 0.6208 0.069 Uiso 1 calc . . R
C11 C 0.3295(6) -0.1558(4) 0.68926(18) 0.0622(13) Uani 1 d . . .
H11 H 0.2649 -0.1605 0.7114 0.075 Uiso 1 calc . . R
C12 C 0.4432(6) -0.2020(4) 0.6894(2) 0.0663(14) Uani 1 d . . .
H12 H 0.4696 -0.2429 0.7106 0.080 Uiso 1 calc . . R
C13 C 0.5085(6) -0.1757(4) 0.6525(2) 0.0621(13) Uani 1 d . . .
H13 H 0.5908 -0.1942 0.6432 0.074 Uiso 1 calc . . R
C21 C 0.2134(5) -0.1174(3) 0.51306(17) 0.0523(11) Uani 1 d . . .
H21 H 0.1257 -0.1186 0.5029 0.063 Uiso 1 calc . . R
C22 C 0.3167(6) -0.1461(4) 0.48782(19) 0.0636(14) Uani 1 d . . .
H22 H 0.3128 -0.1705 0.4587 0.076 Uiso 1 calc . . R
C23 C 0.4232(5) -0.1317(4) 0.51382(18) 0.0585(12) Uani 1 d . . .
H23 H 0.5099 -0.1431 0.5061 0.070 Uiso 1 calc . . R
C31 C 0.4912(4) 0.1907(3) 0.61397(15) 0.0452(10) Uani 1 d . . .
C32 C 0.5714(4) 0.1349(3) 0.63733(16) 0.0488(10) Uani 1 d . . .
H32 H 0.6351 0.1547 0.6582 0.059 Uiso 1 calc . . R
C33 C 0.5585(4) 0.0512(3) 0.63022(16) 0.0508(11) Uani 1 d . . .
H33 H 0.6137 0.0140 0.6462 0.061 Uiso 1 calc . . R
C34 C 0.4652(4) 0.0205(3) 0.59971(16) 0.0471(10) Uani 1 d . . .
C35 C 0.3864(4) 0.0751(3) 0.57627(16) 0.0482(10) Uani 1 d . . .
H35 H 0.3237 0.0550 0.5551 0.058 Uiso 1 calc . . R
C36 C 0.3983(4) 0.1587(3) 0.58345(16) 0.0479(10) Uani 1 d . . .
H36 H 0.3424 0.1954 0.5674 0.057 Uiso 1 calc . . R
C37 C 0.4640(5) -0.0710(3) 0.59125(17) 0.0506(10) Uani 1 d . . .
H37 H 0.5546 -0.0862 0.5837 0.061 Uiso 1 calc . . R
C41 C 0.3279(5) 0.6184(4) 0.76785(19) 0.0614(13) Uani 1 d . . .
H41 H 0.4157 0.6097 0.7766 0.074 Uiso 1 calc . . R
C42 C 0.2322(6) 0.6437(5) 0.7966(2) 0.0706(16) Uani 1 d . . .
H42 H 0.2415 0.6553 0.8280 0.085 Uiso 1 calc . . R
C43 C 0.1211(5) 0.6486(4) 0.7706(2) 0.0661(15) Uani 1 d . . .
H43 H 0.0378 0.6639 0.7805 0.079 Uiso 1 calc . . R
C51 C 0.1853(5) 0.7295(3) 0.5987(2) 0.0575(12) Uani 1 d . . .
H51 H 0.2482 0.7427 0.5770 0.069 Uiso 1 calc . . R
C52 C 0.0653(6) 0.7669(4) 0.6008(2) 0.0642(14) Uani 1 d . . .
H52 H 0.0315 0.8089 0.5817 0.077 Uiso 1 calc . . R
C53 C 0.0056(5) 0.7303(4) 0.6365(2) 0.0602(13) Uani 1 d . . .
H53 H -0.0786 0.7419 0.6469 0.072 Uiso 1 calc . . R
C61 C -0.0249(5) 0.1047(4) 0.6150(2) 0.0567(12) Uani 1 d . . .
C62 C -0.0726(4) 0.1385(4) 0.6539(2) 0.0568(12) Uani 1 d . . .
H62 H -0.1178 0.1050 0.6746 0.068 Uiso 1 calc . . R
C63 C -0.0545(4) 0.2212(3) 0.66290(19) 0.0534(11) Uani 1 d . . .
H63 H -0.0862 0.2430 0.6903 0.064 Uiso 1 calc . . R
C64 C 0.0082(4) 0.2740(3) 0.63358(17) 0.0510(11) Uani 1 d . . .
C65 C 0.0495(5) 0.2400(4) 0.59307(19) 0.0602(13) Uani 1 d . . .
H65 H 0.0886 0.2742 0.5713 0.072 Uiso 1 calc . . R
C66 C 0.0334(5) 0.1545(4) 0.58426(19) 0.0619(14) Uani 1 d . . .
H66 H 0.0633 0.1318 0.5569 0.074 Uiso 1 calc . . R
C71 C 0.0314(4) 0.3613(3) 0.64579(17) 0.0509(11) Uani 1 d . . .
C72 C 0.0663(6) 0.3817(4) 0.68984(18) 0.0593(13) Uani 1 d . . .
H72 H 0.0784 0.3390 0.7114 0.071 Uiso 1 calc . . R
C73 C 0.0841(6) 0.4624(4) 0.70321(18) 0.0594(13) Uani 1 d . . .
H73 H 0.1094 0.4741 0.7335 0.071 Uiso 1 calc . . R
C74 C 0.0654(4) 0.5263(3) 0.67310(17) 0.0499(11) Uani 1 d . . .
C75 C 0.0347(5) 0.5078(4) 0.62801(18) 0.0570(12) Uani 1 d . . .
H75 H 0.0254 0.5506 0.6063 0.068 Uiso 1 calc . . R
C76 C 0.0180(5) 0.4258(4) 0.61529(18) 0.0588(12) Uani 1 d . . .
H76 H -0.0034 0.4136 0.5847 0.071 Uiso 1 calc . . R
C77 C 0.0666(5) 0.6150(3) 0.68962(18) 0.0533(11) Uani 1 d . . .
H77 H -0.0224 0.6265 0.7004 0.064 Uiso 1 calc . . R
F1 F 0.7396(7) 0.7219(4) 0.6997(3) 0.160(3) Uani 1 d . . .
F2 F 0.6034(3) 0.6323(3) 0.73127(14) 0.0931(13) Uani 1 d . . .
F3 F 0.7652(4) 0.5937(3) 0.68674(16) 0.0965(14) Uani 1 d . . .
F4 F 0.8093(4) 0.6388(7) 0.75473(16) 0.176(4) Uani 1 d . . .
B1 B 0.7262(6) 0.6451(5) 0.7205(3) 0.0632(16) Uani 1 d . . .
F5 F -0.2338(6) -0.1830(3) 0.50936(17) 0.1090(16) Uani 1 d . . .
F6 F -0.2173(4) -0.1487(3) 0.58311(13) 0.0920(13) Uani 1 d . . .
F7 F -0.0850(3) -0.0923(3) 0.53221(14) 0.0892(13) Uani 1 d . . .
F8 F -0.2952(4) -0.0581(3) 0.53111(15) 0.0859(11) Uani 1 d . . .
B2 B -0.2057(6) -0.1218(5) 0.5394(2) 0.0629(15) Uani 1 d . . .
O1S O -0.1808(7) -0.0584(4) 0.6834(2) 0.080(2) Uani 0.737(10) d . . .
C1S C -0.1678(8) -0.0823(4) 0.7217(3) 0.0592(19) Uani 0.737(10) d . . .
C2S C -0.0379(12) -0.0927(10) 0.7373(6) 0.123(5) Uani 0.737(10) d . . .
H2Sa H -0.0240 -0.1502 0.7462 0.184 Uiso 0.737(10) calc . . GR
H2Sb H -0.0213 -0.0568 0.7633 0.184 Uiso 0.737(10) calc . . GR
H2Sc H 0.0211 -0.0784 0.7131 0.184 Uiso 0.737(10) calc . . GR
C3S C -0.2728(10) -0.0943(7) 0.7522(3) 0.086(3) Uani 0.737(10) d . . .
H3Sa H -0.3542 -0.0773 0.7375 0.128 Uiso 0.737(10) calc . . GR
H3Sb H -0.2576 -0.0611 0.7794 0.128 Uiso 0.737(10) calc . . GR
H3Sc H -0.2779 -0.1526 0.7605 0.128 Uiso 0.737(10) calc . . GR
O2S O 0.5519(12) 0.6067(6) 0.5332(3) 0.108(4) Uani 0.616(10) d . . .
C4S C 0.639(3) 0.6553(12) 0.5226(7) 0.188(13) Uani 0.616(10) d . . .
H4Sa H 0.6131 0.7128 0.5284 0.226 Uiso 0.616(10) calc . . R
H4Sb H 0.6592 0.6495 0.4902 0.226 Uiso 0.616(10) calc . . R
C5S C 0.7684(15) 0.6304(10) 0.5548(5) 0.112(6) Uani 0.616(10) d . . .
H5Sa H 0.8437 0.6236 0.5357 0.168 Uiso 0.616(10) calc . . GR
H5Sb H 0.7516 0.5787 0.5707 0.168 Uiso 0.616(10) calc . . GR
H5Sc H 0.7853 0.6742 0.5769 0.168 Uiso 0.616(10) calc . . GR
C6S C 0.4381(15) 0.6193(8) 0.5034(4) 0.089(4) Uani 0.616(10) d . . .
H6Sa H 0.4187 0.6789 0.5019 0.107 Uiso 0.616(10) calc . . R
H6Sb H 0.4590 0.6007 0.4726 0.107 Uiso 0.616(10) calc . . R
C7S C 0.3290(19) 0.5777(13) 0.5174(5) 0.127(7) Uani 0.616(10) d . . .
H7Sa H 0.2526 0.5995 0.5013 0.191 Uiso 0.616(10) calc . . GR
H7Sb H 0.3195 0.5853 0.5499 0.191 Uiso 0.616(10) calc . . GR
H7Sc H 0.3379 0.5189 0.5107 0.191 Uiso 0.616(10) calc . . GR


_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 2.174(4) . ?
Ag1 N41 2.266(4) . ?
Ag1 N51 2.287(4) . ?
Ag2 N2 2.195(5) . ?
Ag2 N11 2.218(4) . ?
Ag2 N21 2.390(4) . ?
N1 H1a 0.9200 . ?
N1 H1b 0.9200 . ?
N1 C1 1.442(7) . ?
N2 H2a 0.9200 . ?
N2 H2b 0.9200 . ?
N2 C61 1.430(8) . ?
N11 N12 1.360(6) . ?
N11 C11 1.326(7) . ?
N12 C13 1.357(7) . ?
N12 C37 1.460(6) . ?
N21 N22 1.363(5) . ?
N21 C21 1.322(7) . ?
N22 C23 1.364(6) . ?
N22 C37 1.452(7) . ?
N41 N42 1.356(6) . ?
N41 C41 1.336(7) . ?
N42 C43 1.356(7) . ?
N42 C77 1.445(7) . ?
N51 N52 1.356(6) . ?
N51 C51 1.330(7) . ?
N52 C53 1.360(7) . ?
N52 C77 1.452(7) . ?
C1 C2 1.389(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(8) . ?
C3 H3 0.9500 . ?
C4 C3 1.398(6) . ?
C4 C5 1.396(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(8) . ?
C6 C1 1.385(7) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.395(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.366(9) . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.399(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.351(8) . ?
C23 H23 0.9500 . ?
C31 C4 1.479(7) . ?
C31 C32 1.402(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(8) . ?
C33 H33 0.9500 . ?
C34 C33 1.400(7) . ?
C34 C35 1.382(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(8) . ?
C36 C31 1.406(6) . ?
C36 H36 0.9500 . ?
C37 C34 1.508(7) . ?
C37 H37 1.0000 . ?
C41 H41 0.9500 . ?
C41 C42 1.385(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(9) . ?
C43 H43 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.385(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.372(9) . ?
C53 H53 0.9500 . ?
C61 C66 1.370(9) . ?
C62 C61 1.379(8) . ?
C62 H62 0.9500 . ?
C63 C62 1.381(8) . ?
C63 H63 0.9500 . ?
C64 C63 1.392(8) . ?
C64 C65 1.397(7) . ?
C65 H65 0.9500 . ?
C66 C65 1.422(9) . ?
C66 H66 0.9500 . ?
C71 C64 1.482(8) . ?
C71 C76 1.389(8) . ?
C72 C71 1.387(7) . ?
C72 H72 0.9500 . ?
C73 C72 1.380(8) . ?
C73 H73 0.9500 . ?
C74 C73 1.380(8) . ?
C74 C75 1.399(7) . ?
C75 H75 0.9500 . ?
C76 C75 1.395(9) . ?
C76 H76 0.9500 . ?
C77 C74 1.521(8) . ?
C77 H77 1.0000 . ?
F1 B1 1.401(10) . ?
F2 B1 1.333(7) . ?
F3 B1 1.371(8) . ?
F4 B1 1.318(9) . ?
F5 B2 1.361(8) . ?
F6 B2 1.376(8) . ?
F7 B2 1.359(8) . ?
F8 B2 1.406(8) . ?
O1S C1S 1.204(10) . ?
C1S C2S 1.422(15) . ?
C1S C3S 1.444(12) . ?
C2S H2Sa 0.9800 . ?
C2S H2Sb 0.9800 . ?
C2S H2Sc 0.9800 . ?
C3S H3Sa 0.9800 . ?
C3S H3Sb 0.9800 . ?
C3S H3Sc 0.9800 . ?
O2S C4S 1.25(2) . ?
O2S C6S 1.469(16) . ?
C4S H4Sa 0.9900 . ?
C4S H4Sb 0.9900 . ?
C4S C5S 1.67(3) . ?
C5S H5Sa 0.9800 . ?
C5S H5Sb 0.9800 . ?
C5S H5Sc 0.9800 . ?
C6S H6Sa 0.9900 . ?
C6S H6Sb 0.9900 . ?
C6S C7S 1.39(2) . ?
C7S H7Sa 0.9800 . ?
C7S H7Sb 0.9800 . ?
C7S H7Sc 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 N41 139.55(18) . . ?
N1 Ag1 N51 133.26(17) . . ?
N41 Ag1 N51 86.05(16) . . ?
N2 Ag2 N11 163.98(19) . . ?
N2 Ag2 N21 111.69(18) . . ?
N11 Ag2 N21 84.31(15) . . ?
Ag1 N1 H1a 108.6 . . ?
Ag1 N1 H1b 108.6 . . ?
H1a N1 H1b 107.6 . . ?
C1 N1 Ag1 114.7(3) . . ?
C1 N1 H1a 108.6 . . ?
C1 N1 H1b 108.6 . . ?
Ag2 N2 H2a 108.8 . . ?
Ag2 N2 H2b 108.8 . . ?
H2a N2 H2b 107.7 . . ?
C61 N2 Ag2 113.6(3) . . ?
C61 N2 H2a 108.8 . . ?
C61 N2 H2b 108.8 . . ?
N12 N11 Ag2 121.0(3) . . ?
C11 N11 Ag2 130.3(4) . . ?
C11 N11 N12 104.9(4) . . ?
N11 N12 C37 121.6(4) . . ?
C13 N12 N11 111.3(4) . . ?
C13 N12 C37 127.1(5) . . ?
N22 N21 Ag2 118.1(3) . . ?
C21 N21 Ag2 136.4(3) . . ?
C21 N21 N22 104.8(4) . . ?
N21 N22 C23 110.8(4) . . ?
N21 N22 C37 121.9(4) . . ?
C23 N22 C37 127.3(4) . . ?
N42 N41 Ag1 119.9(3) . . ?
C41 N41 Ag1 131.4(3) . . ?
C41 N41 N42 105.6(4) . . ?
N41 N42 C77 121.0(4) . . ?
C43 N42 N41 110.9(4) . . ?
C43 N42 C77 127.5(4) . . ?
N52 N51 Ag1 120.2(3) . . ?
C51 N51 Ag1 133.3(3) . . ?
C51 N51 N52 105.1(4) . . ?
N51 N52 C53 111.2(4) . . ?
N51 N52 C77 121.3(4) . . ?
C53 N52 C77 127.2(4) . . ?
C2 C1 N1 121.4(4) . . ?
C6 C1 N1 119.5(5) . . ?
C6 C1 C2 119.1(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(4) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C31 122.1(4) . . ?
C5 C4 C3 117.0(5) . . ?
C5 C4 C31 120.9(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(5) . . ?
C5 C6 H6 119.7 . . ?
N11 C11 H11 124.2 . . ?
N11 C11 C12 111.6(5) . . ?
C12 C11 H11 124.2 . . ?
C11 C12 H12 127.4 . . ?
C13 C12 C11 105.2(5) . . ?
C13 C12 H12 127.4 . . ?
N12 C13 C12 107.0(5) . . ?
N12 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
N21 C21 H21 124.1 . . ?
N21 C21 C22 111.8(5) . . ?
C22 C21 H21 124.1 . . ?
C21 C22 H22 127.4 . . ?
C23 C22 C21 105.1(5) . . ?
C23 C22 H22 127.4 . . ?
N22 C23 H23 126.2 . . ?
C22 C23 N22 107.5(5) . . ?
C22 C23 H23 126.2 . . ?
C32 C31 C4 121.8(4) . . ?
C32 C31 C36 117.8(5) . . ?
C36 C31 C4 120.4(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C37 117.5(4) . . ?
C35 C34 C33 119.2(5) . . ?
C35 C34 C37 123.2(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.4(4) . . ?
C35 C36 H36 119.3 . . ?
N12 C37 C34 112.3(4) . . ?
N12 C37 H37 106.0 . . ?
N22 C37 N12 110.5(4) . . ?
N22 C37 C34 115.2(4) . . ?
N22 C37 H37 106.0 . . ?
C34 C37 H37 106.0 . . ?
N41 C41 H41 124.6 . . ?
N41 C41 C42 110.7(5) . . ?
C42 C41 H41 124.6 . . ?
C41 C42 H42 127.1 . . ?
C43 C42 C41 105.8(5) . . ?
C43 C42 H42 127.1 . . ?
N42 C43 C42 106.9(5) . . ?
N42 C43 H43 126.5 . . ?
C42 C43 H43 126.5 . . ?
N51 C51 H51 124.2 . . ?
N51 C51 C52 111.5(5) . . ?
C52 C51 H51 124.2 . . ?
C51 C52 H52 127.3 . . ?
C53 C52 C51 105.5(5) . . ?
C53 C52 H52 127.3 . . ?
N52 C53 C52 106.7(5) . . ?
N52 C53 H53 126.6 . . ?
C52 C53 H53 126.6 . . ?
C62 C61 N2 121.0(6) . . ?
C66 C61 N2 119.5(5) . . ?
C66 C61 C62 119.5(5) . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 119.9(5) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 118.6 . . ?
C62 C63 C64 122.9(5) . . ?
C64 C63 H63 118.6 . . ?
C63 C64 C65 116.7(5) . . ?
C63 C64 C71 120.8(5) . . ?
C65 C64 C71 122.5(5) . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.5(6) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.4(5) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C72 C71 C64 119.8(5) . . ?
C72 C71 C76 116.9(5) . . ?
C76 C71 C64 123.4(5) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 C71 121.9(5) . . ?
C73 C72 H72 119.1 . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 120.9(5) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 C75 118.7(5) . . ?
C73 C74 C77 120.3(5) . . ?
C75 C74 C77 120.7(5) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 C74 119.2(5) . . ?
C76 C75 H75 120.4 . . ?
C71 C76 C75 122.4(5) . . ?
C71 C76 H76 118.8 . . ?
C75 C76 H76 118.8 . . ?
N42 C77 N52 111.3(4) . . ?
N42 C77 C74 112.9(4) . . ?
N42 C77 H77 106.2 . . ?
N52 C77 C74 113.4(4) . . ?
N52 C77 H77 106.2 . . ?
C74 C77 H77 106.2 . . ?
F2 B1 F1 110.4(6) . . ?
F2 B1 F3 112.2(6) . . ?
F3 B1 F1 100.8(6) . . ?
F4 B1 F1 109.8(8) . . ?
F4 B1 F2 114.4(6) . . ?
F4 B1 F3 108.4(6) . . ?
F5 B2 F6 111.2(6) . . ?
F5 B2 F8 107.1(5) . . ?
F6 B2 F8 109.0(5) . . ?
F7 B2 F5 109.8(6) . . ?
F7 B2 F6 111.0(5) . . ?
F7 B2 F8 108.5(6) . . ?
O1S C1S C2S 115.5(10) . . ?
O1S C1S C3S 124.4(9) . . ?
C2S C1S C3S 119.9(10) . . ?
C1S C2S H2Sa 109.5 . . ?
C1S C2S H2Sb 109.5 . . ?
C1S C2S H2Sc 109.5 . . ?
H2Sa C2S H2Sb 109.5 . . ?
H2Sa C2S H2Sc 109.5 . . ?
H2Sb C2S H2Sc 109.5 . . ?
C1S C3S H3Sa 109.5 . . ?
C1S C3S H3Sb 109.5 . . ?
C1S C3S H3Sc 109.5 . . ?
H3Sa C3S H3Sb 109.5 . . ?
H3Sa C3S H3Sc 109.5 . . ?
H3Sb C3S H3Sc 109.5 . . ?
C4S O2S C6S 109.8(14) . . ?
O2S C4S H4Sa 110.5 . . ?
O2S C4S H4Sb 110.5 . . ?
O2S C4S C5S 106.2(12) . . ?
H4Sa C4S H4Sb 108.7 . . ?
C5S C4S H4Sa 110.5 . . ?
C5S C4S H4Sb 110.5 . . ?
C4S C5S H5Sa 109.5 . . ?
C4S C5S H5Sb 109.5 . . ?
C4S C5S H5Sc 109.5 . . ?
H5Sa C5S H5Sb 109.5 . . ?
H5Sa C5S H5Sc 109.5 . . ?
H5Sb C5S H5Sc 109.5 . . ?
O2S C6S H6Sa 108.9 . . ?
O2S C6S H6Sb 108.9 . . ?
H6Sa C6S H6Sb 107.7 . . ?
C7S C6S O2S 113.6(12) . . ?
C7S C6S H6Sa 108.9 . . ?
C7S C6S H6Sb 108.9 . . ?
C6S C7S H7Sa 109.5 . . ?
C6S C7S H7Sb 109.5 . . ?
C6S C7S H7Sc 109.5 . . ?
H7Sa C7S H7Sb 109.5 . . ?
H7Sa C7S H7Sc 109.5 . . ?
H7Sb C7S H7Sc 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1a O2S 0.92 2.05 2.972(10) 177.8 .
N1 H1b F3 0.92 2.13 3.037(6) 169.8 .
N2 H2a F7 0.92 2.14 2.897(7) 138.9 .
N2 H2b O1S 0.92 2.15 3.034(8) 159.7 .

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
Ag1 N1 C1 C2 -147.3(4) . . . . ?
Ag1 N1 C1 C6 32.0(6) . . . . ?
Ag1 N41 N42 C43 -163.7(4) . . . . ?
Ag1 N41 N42 C77 24.3(6) . . . . ?
Ag1 N41 C41 C42 160.4(5) . . . . ?
Ag1 N51 N52 C53 169.2(4) . . . . ?
Ag1 N51 N52 C77 -17.4(6) . . . . ?
Ag1 N51 C51 C52 -166.7(4) . . . . ?
Ag2 N2 C61 C62 -101.2(5) . . . . ?
Ag2 N2 C61 C66 76.3(6) . . . . ?
Ag2 N11 N12 C13 -160.9(4) . . . . ?
Ag2 N11 N12 C37 21.6(6) . . . . ?
Ag2 N11 C11 C12 157.5(4) . . . . ?
Ag2 N21 N22 C23 172.5(3) . . . . ?
Ag2 N21 N22 C37 -9.3(6) . . . . ?
Ag2 N21 C21 C22 -169.4(4) . . . . ?
N1 Ag1 N41 N42 -152.8(3) . . . . ?
N1 Ag1 N41 C41 50.1(6) . . . . ?
N1 Ag1 N51 N52 151.0(3) . . . . ?
N1 Ag1 N51 C51 -44.4(6) . . . . ?
N1 C1 C2 C3 -178.5(5) . . . . ?
N2 Ag2 N11 N12 -162.1(6) . . . . ?
N2 Ag2 N11 C11 43.6(9) . . . . ?
N2 Ag2 N21 N22 154.1(3) . . . . ?
N2 Ag2 N21 C21 -37.0(5) . . . . ?
N2 C61 C66 C65 -175.0(5) . . . . ?
N11 Ag2 N2 C61 75.4(8) . . . . ?
N11 Ag2 N21 N22 -26.7(3) . . . . ?
N11 Ag2 N21 C21 142.1(5) . . . . ?
N11 N12 C13 C12 1.4(6) . . . . ?
N11 N12 C37 N22 -73.5(6) . . . . ?
N11 N12 C37 C34 56.6(6) . . . . ?
N11 C11 C12 C13 0.7(7) . . . . ?
N12 N11 C11 C12 0.1(6) . . . . ?
N12 C37 C34 C33 63.9(5) . . . . ?
N12 C37 C34 C35 -121.4(5) . . . . ?
N21 Ag2 N2 C61 -107.6(4) . . . . ?
N21 Ag2 N11 N12 20.6(4) . . . . ?
N21 Ag2 N11 C11 -133.7(5) . . . . ?
N21 N22 C23 C22 -1.2(7) . . . . ?
N21 N22 C37 N12 63.8(6) . . . . ?
N21 N22 C37 C34 -64.7(6) . . . . ?
N21 C21 C22 C23 -1.2(7) . . . . ?
N22 N21 C21 C22 0.5(6) . . . . ?
N22 C37 C34 C33 -168.4(4) . . . . ?
N22 C37 C34 C35 6.2(7) . . . . ?
N41 Ag1 N1 C1 60.6(5) . . . . ?
N41 Ag1 N51 N52 -18.3(4) . . . . ?
N41 Ag1 N51 C51 146.4(5) . . . . ?
N41 N42 C43 C42 1.3(7) . . . . ?
N41 N42 C77 N52 -72.5(6) . . . . ?
N41 N42 C77 C74 56.3(6) . . . . ?
N41 C41 C42 C43 -0.1(8) . . . . ?
N42 N41 C41 C42 0.9(7) . . . . ?
N42 C77 C74 C73 32.3(6) . . . . ?
N42 C77 C74 C75 -153.1(4) . . . . ?
N51 Ag1 N1 C1 -102.7(4) . . . . ?
N51 Ag1 N41 N42 15.0(4) . . . . ?
N51 Ag1 N41 C41 -142.1(6) . . . . ?
N51 N52 C53 C52 -0.7(6) . . . . ?
N51 N52 C77 N42 67.9(6) . . . . ?
N51 N52 C77 C74 -60.6(6) . . . . ?
N51 C51 C52 C53 0.0(7) . . . . ?
N52 N51 C51 C52 -0.4(6) . . . . ?
N52 C77 C74 C73 160.0(4) . . . . ?
N52 C77 C74 C75 -25.5(6) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C4 C5 C6 C1 1.1(9) . . . . ?
C4 C31 C32 C33 -178.4(4) . . . . ?
C5 C4 C3 C2 -1.8(7) . . . . ?
C5 C6 C1 N1 177.9(5) . . . . ?
C5 C6 C1 C2 -2.8(8) . . . . ?
C6 C1 C2 C3 2.3(8) . . . . ?
C11 N11 N12 C13 -0.9(6) . . . . ?
C11 N11 N12 C37 -178.4(5) . . . . ?
C11 C12 C13 N12 -1.2(7) . . . . ?
C13 N12 C37 N22 109.4(6) . . . . ?
C13 N12 C37 C34 -120.5(6) . . . . ?
C21 N21 N22 C23 0.4(6) . . . . ?
C21 N21 N22 C37 178.6(4) . . . . ?
C21 C22 C23 N22 1.4(7) . . . . ?
C23 N22 C37 N12 -118.3(5) . . . . ?
C23 N22 C37 C34 113.1(6) . . . . ?
C31 C4 C3 C2 175.6(5) . . . . ?
C31 C4 C5 C6 -176.2(5) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C32 C31 C4 C3 37.8(7) . . . . ?
C32 C31 C4 C5 -144.9(5) . . . . ?
C33 C34 C35 C36 -1.0(7) . . . . ?
C34 C35 C36 C31 1.0(7) . . . . ?
C35 C34 C33 C32 0.6(7) . . . . ?
C35 C36 C31 C4 178.0(4) . . . . ?
C35 C36 C31 C32 -0.5(7) . . . . ?
C36 C31 C4 C3 -140.7(5) . . . . ?
C36 C31 C4 C5 36.7(7) . . . . ?
C36 C31 C32 C33 0.1(6) . . . . ?
C37 N12 C13 C12 178.7(5) . . . . ?
C37 N22 C23 C22 -179.2(5) . . . . ?
C37 C34 C33 C32 175.5(4) . . . . ?
C37 C34 C35 C36 -175.6(4) . . . . ?
C41 N41 N42 C43 -1.3(7) . . . . ?
C41 N41 N42 C77 -173.4(5) . . . . ?
C41 C42 C43 N42 -0.7(8) . . . . ?
C43 N42 C77 N52 116.9(6) . . . . ?
C43 N42 C77 C74 -114.3(6) . . . . ?
C51 N51 N52 C53 0.7(6) . . . . ?
C51 N51 N52 C77 174.1(5) . . . . ?
C51 C52 C53 N52 0.5(7) . . . . ?
C53 N52 C77 N42 -119.9(6) . . . . ?
C53 N52 C77 C74 111.6(6) . . . . ?
C61 C66 C65 C64 1.2(7) . . . . ?
C62 C61 C66 C65 2.5(7) . . . . ?
C63 C62 C61 N2 173.6(5) . . . . ?
C63 C62 C61 C66 -3.8(7) . . . . ?
C63 C64 C65 C66 -3.4(7) . . . . ?
C64 C63 C62 C61 1.5(7) . . . . ?
C64 C71 C76 C75 177.1(5) . . . . ?
C65 C64 C63 C62 2.1(7) . . . . ?
C71 C64 C63 C62 -176.7(4) . . . . ?
C71 C64 C65 C66 175.4(4) . . . . ?
C71 C76 C75 C74 -0.4(8) . . . . ?
C72 C71 C64 C63 39.0(7) . . . . ?
C72 C71 C64 C65 -139.7(5) . . . . ?
C72 C71 C76 C75 -1.8(8) . . . . ?
C73 C72 C71 C64 -177.5(5) . . . . ?
C73 C72 C71 C76 1.5(8) . . . . ?
C73 C74 C75 C76 3.0(7) . . . . ?
C74 C73 C72 C71 1.1(9) . . . . ?
C75 C74 C73 C72 -3.3(8) . . . . ?
C76 C71 C64 C63 -139.8(5) . . . . ?
C76 C71 C64 C65 41.4(7) . . . . ?
C77 N42 C43 C42 172.7(6) . . . . ?
C77 N52 C53 C52 -173.6(5) . . . . ?
C77 C74 C73 C72 171.3(5) . . . . ?
C77 C74 C75 C76 -171.7(5) . . . . ?
C4S O2S C6S C7S -169.8(18) . . . . ?
C6S O2S C4S C5S -174.8(13) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 19 0.0374 -0.0041 0.0037 18.9927 0.5847 0.5473 0.5780
0 0 -19 0.0014 0.0041 -0.0037 -18.9927 -0.5847 -0.5473 -0.5780
0 10 5 0.0607 0.0002 10.0026 4.9982 0.5428 0.5402 -0.6173
-6 2 4 0.1279 -6.0008 2.0001 3.9921 -0.4306 0.8256 -0.0266
6 2 -8 0.1278 6.0022 1.9998 -7.9905 0.4631 -0.7824 -0.4028
0 -10 -7 0.0214 0.0003 -10.0030 -6.9975 -0.6044 -0.5978 0.5564
5 -7 6 0.1113 4.9980 -6.9991 6.0030 0.4386 -0.6305 0.7164

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_acetone_pt5dcm
_database_code_depnum_ccdc_archive 'CCDC 1400748'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2013-04-25
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'F6 Sb, C23 H18 Ag Fe N4, 0.5(C H2 Cl2), C H4 O'
_chemical_formula_sum            'C24.50 H23 Ag Cl F6 Fe N4 O Sb'
_chemical_formula_weight         824.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C23 H18 N4 Ag Sb F6 C H4 O (C H2 Cl2)0.5'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.4401(3)
_cell_length_b                   11.0107(4)
_cell_length_c                   13.8825(4)
_cell_angle_alpha                66.887(3)
_cell_angle_beta                 85.557(3)
_cell_angle_gamma                67.084(3)
_cell_volume                     1346.54(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12812
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.7410
_cell_measurement_theta_min      3.5910
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.1821
_exptl_crystal_size_mid          0.0821
_exptl_crystal_size_min          0.0538
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24078
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         3.08
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.8928
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   31.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909  -57.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   88.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   57.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909  -99.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   59.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909  -99.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -55.00   57.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909  -19.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  6 omega   69.00   95.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909 -178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   94.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909  178.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega   -3.00   87.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega   -3.00   87.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909   57.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00   94.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909  178.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
 11 omega   -3.00   87.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909   57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega   -3.00   22.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909   57.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   60.00   1.0000    3.8100
omega____ theta____ kappa____ phi______ frames
    -       18.0909  -99.0000  120.0000 80
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0273366000
_diffrn_orient_matrix_UB_12      -0.0754041000
_diffrn_orient_matrix_UB_13      0.0149896000
_diffrn_orient_matrix_UB_21      0.0375386000
_diffrn_orient_matrix_UB_22      -0.0096759000
_diffrn_orient_matrix_UB_23      0.0446899000
_diffrn_orient_matrix_UB_31      -0.0576867000
_diffrn_orient_matrix_UB_32      -0.0037760000
_diffrn_orient_matrix_UB_33      0.0298127000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_number_gt                5645
_reflns_number_total             6494
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0260P)²+2.2591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0685
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23)
3.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC)
3.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Sb1 Sb 0.90999(2) 0.19448(2) 0.118347(17) 0.02219(6) Uani 1 1 d . . .
F1 F 0.7193(2) 0.3110(3) 0.1051(3) 0.0633(8) Uani 1 1 d . . .
F2 F 0.9472(2) 0.3607(2) 0.05733(15) 0.0291(4) Uani 1 1 d . . .
F3 F 0.9323(4) 0.1944(3) 0.24935(19) 0.0708(9) Uani 1 1 d . . .
F4 F 0.8665(2) 0.0325(2) 0.1774(2) 0.0497(6) Uani 1 1 d . . .
F5 F 0.8842(3) 0.2013(3) -0.01594(19) 0.0495(6) Uani 1 1 d . . .
F6 F 1.0982(2) 0.0817(2) 0.1238(2) 0.0443(6) Uani 1 1 d . . .
Ag1 Ag 0.47125(2) 0.26824(2) 0.595875(17) 0.01720(6) Uani 1 1 d . . .
Fe1 Fe 0.33741(4) 0.22732(4) 0.28025(3) 0.01379(9) Uani 1 1 d . . .
N1 N 0.5088(2) 0.5020(2) 0.26296(18) 0.0146(5) Uani 1 1 d . . .
H1 H 0.4817 0.5487 0.1954 0.017 Uiso 1 1 calc R . .
N2 N 0.5202(2) 0.3600(2) 0.42939(18) 0.0127(5) Uani 1 1 d . . .
N11 N 0.6886(2) 0.2965(2) 0.60202(18) 0.0150(5) Uani 1 1 d . . .
N21 N 0.6801(2) 0.7012(2) 0.28624(18) 0.0136(5) Uani 1 1 d . . .
C11 C 0.7218(3) 0.3678(3) 0.5068(2) 0.0129(5) Uani 1 1 d . . .
C1 C 0.4523(3) 0.4168(3) 0.3348(2) 0.0138(5) Uani 1 1 d . . .
C2 C 0.6239(3) 0.4127(3) 0.4168(2) 0.0128(5) Uani 1 1 d . . .
C3 C 0.6157(3) 0.5032(3) 0.3137(2) 0.0133(5) Uani 1 1 d . . .
C12 C 0.8432(3) 0.3952(3) 0.4946(2) 0.0187(6) Uani 1 1 d . . .
H12 H 0.8657 0.4444 0.4267 0.022 Uiso 1 1 calc R . .
C13 C 0.9299(3) 0.3499(3) 0.5828(2) 0.0226(7) Uani 1 1 d . . .
H13 H 1.0128 0.3677 0.5763 0.027 Uiso 1 1 calc R . .
C14 C 0.8945(3) 0.2781(3) 0.6810(2) 0.0222(6) Uani 1 1 d . . .
H14 H 0.9513 0.2474 0.7431 0.027 Uiso 1 1 calc R . .
C15 C 0.7753(3) 0.2527(3) 0.6860(2) 0.0188(6) Uani 1 1 d . . .
H15 H 0.7527 0.2009 0.7531 0.023 Uiso 1 1 calc R . .
C21 C 0.6890(3) 0.5967(3) 0.2543(2) 0.0130(5) Uani 1 1 d . . .
C22 C 0.7569(3) 0.5826(3) 0.1675(2) 0.0186(6) Uani 1 1 d . . .
H22 H 0.7606 0.5092 0.1463 0.022 Uiso 1 1 calc R . .
C23 C 0.8198(3) 0.6768(3) 0.1113(2) 0.0197(6) Uani 1 1 d . . .
H23 H 0.8664 0.6691 0.0511 0.024 Uiso 1 1 calc R . .
C24 C 0.8136(3) 0.7818(3) 0.1446(2) 0.0178(6) Uani 1 1 d . . .
H24 H 0.8566 0.8469 0.1082 0.021 Uiso 1 1 calc R . .
C25 C 0.7429(3) 0.7902(3) 0.2325(2) 0.0155(6) Uani 1 1 d . . .
H25 H 0.7391 0.8622 0.2554 0.019 Uiso 1 1 calc R . .
C31 C 0.3314(3) 0.3975(3) 0.3081(2) 0.0161(6) Uani 1 1 d . . .
C32 C 0.2510(3) 0.3278(3) 0.3788(3) 0.0200(6) Uani 1 1 d . . .
H32 H 0.2660 0.2853 0.4533 0.024 Uiso 1 1 calc R . .
C33 C 0.1440(3) 0.3336(3) 0.3172(3) 0.0251(7) Uani 1 1 d . . .
H33 H 0.0750 0.2956 0.3438 0.030 Uiso 1 1 calc R . .
C34 C 0.1578(3) 0.4052(3) 0.2100(3) 0.0261(7) Uani 1 1 d . . .
H34 H 0.0997 0.4240 0.1522 0.031 Uiso 1 1 calc R . .
C35 C 0.2734(3) 0.4444(3) 0.2034(2) 0.0217(6) Uani 1 1 d . . .
H35 H 0.3066 0.4933 0.1405 0.026 Uiso 1 1 calc R . .
C41 C 0.3448(3) 0.0345(3) 0.2915(2) 0.0219(6) Uani 1 1 d . . .
H41 H 0.2689 0.0047 0.3040 0.026 Uiso 1 1 calc R . .
C42 C 0.4409(4) 0.0142(3) 0.3699(3) 0.0267(7) Uani 1 1 d . . .
H42 H 0.4407 -0.0324 0.4438 0.032 Uiso 1 1 calc R . .
C43 C 0.5362(3) 0.0756(4) 0.3180(3) 0.0293(8) Uani 1 1 d . . .
H43 H 0.6110 0.0781 0.3509 0.035 Uiso 1 1 calc R . .
C44 C 0.5009(3) 0.1327(4) 0.2084(3) 0.0272(7) Uani 1 1 d . . .
H44 H 0.5480 0.1801 0.1550 0.033 Uiso 1 1 calc R . .
C45 C 0.3830(3) 0.1070(3) 0.1920(2) 0.0221(6) Uani 1 1 d . . .
H45 H 0.3375 0.1339 0.1258 0.026 Uiso 1 1 calc R . .
Cl1 Cl 0.8766(3) -0.0391(4) 0.4728(3) 0.0702(8) Uani 0.50 1 d P A -1
Cl2 Cl 1.1481(3) -0.0411(4) 0.5132(2) 0.0618(7) Uani 0.50 1 d P A -1
C1S C 0.9682(8) 0.0418(11) 0.5061(9) 0.059(3) Uani 0.50 1 d P A -1
H1Sa H 0.9416 0.0456 0.5752 0.070 Uiso 0.50 1 calc PR A -1
H1Sb H 0.9389 0.1419 0.4537 0.070 Uiso 0.50 1 calc PR A -1
O1S O 0.4239(3) 0.7179(3) 0.0646(2) 0.0452(7) Uani 1 1 d . . .
H1S H 0.3566 0.7225 0.0319 0.068 Uiso 1 1 calc R . .
C2S C 0.4034(4) 0.8572(4) 0.0550(3) 0.0369(9) Uani 1 1 d . . .
H2Sa H 0.4562 0.8499 0.1138 0.055 Uiso 1 1 calc R . .
H2Sb H 0.3039 0.9121 0.0559 0.055 Uiso 1 1 calc R . .
H2Sc H 0.4361 0.9061 -0.0114 0.055 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
Sb1 F1 1.878(2) . ?
Sb1 F2 1.8723(18) . ?
Sb1 F3 1.851(2) . ?
Sb1 F4 1.867(2) . ?
Sb1 F5 1.872(2) . ?
Sb1 F6 1.860(2) . ?
Ag1 N2 2.238(2) . ?
Ag1 N11 2.420(2) . ?
Ag1 N21 2.215(2) 2_666 ?
Fe1 C31 2.034(3) . ?
Fe1 C32 2.032(3) . ?
Fe1 C33 2.045(3) . ?
Fe1 C34 2.056(3) . ?
Fe1 C35 2.040(3) . ?
Fe1 C41 2.037(3) . ?
Fe1 C42 2.041(3) . ?
Fe1 C43 2.038(3) . ?
Fe1 C44 2.040(3) . ?
Fe1 C45 2.043(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.352(4) . ?
N1 C3 1.373(4) . ?
N2 C1 1.331(4) . ?
N2 C2 1.386(3) . ?
N11 C11 1.345(3) . ?
N11 C15 1.339(4) . ?
N21 Ag1 2.215(2) 2_666 ?
N21 C21 1.357(4) . ?
N21 C25 1.341(3) . ?
C11 C12 1.396(4) . ?
C2 C11 1.473(4) . ?
C3 C2 1.371(4) . ?
C3 C21 1.475(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(4) . ?
C15 H15 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(4) . ?
C25 H25 0.9500 . ?
C31 C1 1.456(4) . ?
C31 C32 1.428(4) . ?
C31 C35 1.432(4) . ?
C32 H32 0.9500 . ?
C33 C32 1.426(4) . ?
C33 H33 0.9500 . ?
C34 C33 1.411(5) . ?
C34 H34 0.9500 . ?
C35 C34 1.417(4) . ?
C35 H35 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.429(4) . ?
C41 C45 1.414(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.414(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.415(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.418(5) . ?
C45 H45 0.9500 . ?
Cl1 C1S 1.724(11) . ?
Cl2 C1S 1.730(8) . ?
C1S H1Sa 0.9900 . ?
C1S H1Sb 0.9900 . ?
O1S H1S 0.8400 . ?
O1S C2S 1.416(5) . ?
C2S H2Sa 0.9800 . ?
C2S H2Sb 0.9800 . ?
C2S H2Sc 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
F2 Sb1 F1 88.84(9) . . ?
F2 Sb1 F5 89.54(10) . . ?
F3 Sb1 F1 90.83(15) . . ?
F3 Sb1 F2 88.98(10) . . ?
F3 Sb1 F4 91.65(12) . . ?
F3 Sb1 F5 178.06(13) . . ?
F3 Sb1 F6 92.05(14) . . ?
F4 Sb1 F1 89.31(10) . . ?
F4 Sb1 F2 178.05(10) . . ?
F4 Sb1 F5 89.79(11) . . ?
F5 Sb1 F1 87.88(13) . . ?
F6 Sb1 F1 176.99(13) . . ?
F6 Sb1 F2 90.32(9) . . ?
F6 Sb1 F4 91.50(10) . . ?
F6 Sb1 F5 89.22(11) . . ?
N2 Ag1 N11 73.04(8) . . ?
N21 Ag1 N2 146.06(8) 2_666 . ?
N21 Ag1 N11 120.84(8) 2_666 . ?
C31 Fe1 C33 68.76(12) . . ?
C31 Fe1 C34 68.63(12) . . ?
C31 Fe1 C35 41.14(12) . . ?
C31 Fe1 C41 165.90(12) . . ?
C31 Fe1 C42 127.95(12) . . ?
C31 Fe1 C43 108.44(12) . . ?
C31 Fe1 C44 118.98(12) . . ?
C31 Fe1 C45 152.56(12) . . ?
C32 Fe1 C31 41.11(11) . . ?
C32 Fe1 C33 40.95(12) . . ?
C32 Fe1 C34 68.55(13) . . ?
C32 Fe1 C35 68.99(13) . . ?
C32 Fe1 C41 127.15(12) . . ?
C32 Fe1 C42 107.86(13) . . ?
C32 Fe1 C43 119.04(13) . . ?
C32 Fe1 C44 153.16(13) . . ?
C32 Fe1 C45 164.85(12) . . ?
C33 Fe1 C34 40.25(14) . . ?
C35 Fe1 C33 68.22(13) . . ?
C35 Fe1 C34 40.46(12) . . ?
C35 Fe1 C42 166.38(13) . . ?
C35 Fe1 C45 118.07(13) . . ?
C41 Fe1 C33 107.20(13) . . ?
C41 Fe1 C34 117.64(13) . . ?
C41 Fe1 C35 151.34(12) . . ?
C41 Fe1 C42 41.03(13) . . ?
C41 Fe1 C43 68.65(13) . . ?
C41 Fe1 C44 68.44(13) . . ?
C41 Fe1 C45 40.56(12) . . ?
C42 Fe1 C33 118.71(14) . . ?
C42 Fe1 C34 152.04(14) . . ?
C42 Fe1 C45 68.45(13) . . ?
C43 Fe1 C33 153.01(15) . . ?
C43 Fe1 C34 165.81(15) . . ?
C43 Fe1 C35 128.36(14) . . ?
C43 Fe1 C42 40.56(14) . . ?
C43 Fe1 C44 40.60(14) . . ?
C43 Fe1 C45 68.41(13) . . ?
C44 Fe1 C33 164.77(14) . . ?
C44 Fe1 C34 127.58(15) . . ?
C44 Fe1 C35 108.16(14) . . ?
C44 Fe1 C42 68.28(14) . . ?
C44 Fe1 C45 40.65(13) . . ?
C45 Fe1 C33 126.74(13) . . ?
C45 Fe1 C34 107.40(13) . . ?
C1 N1 H1 125.9 . . ?
C1 N1 C3 108.2(2) . . ?
C3 N1 H1 125.9 . . ?
C1 N2 Ag1 135.82(18) . . ?
C1 N2 C2 106.2(2) . . ?
C2 N2 Ag1 114.54(17) . . ?
C11 N11 Ag1 113.34(18) . . ?
C15 N11 Ag1 128.68(19) . . ?
C15 N11 C11 118.0(2) . . ?
C21 N21 Ag1 115.05(17) . 2_666 ?
C25 N21 Ag1 125.86(19) . 2_666 ?
C25 N21 C21 118.0(2) . . ?
N11 C11 C2 116.0(2) . . ?
N11 C11 C12 121.6(3) . . ?
C12 C11 C2 122.3(2) . . ?
N1 C1 C31 122.4(3) . . ?
N2 C1 N1 110.5(2) . . ?
N2 C1 C31 127.0(3) . . ?
N2 C2 C11 120.4(2) . . ?
C3 C2 N2 109.1(2) . . ?
C3 C2 C11 130.4(2) . . ?
N1 C3 C21 119.2(2) . . ?
C2 C3 N1 106.0(2) . . ?
C2 C3 C21 134.7(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 H14 121.0 . . ?
N11 C15 C14 124.0(3) . . ?
N11 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N21 C21 C3 116.4(2) . . ?
N21 C21 C22 122.0(3) . . ?
C22 C21 C3 121.4(3) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.7(3) . . ?
C25 C24 H24 120.7 . . ?
N21 C25 C24 122.9(3) . . ?
N21 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C1 C31 Fe1 125.5(2) . . ?
C32 C31 Fe1 69.35(16) . . ?
C32 C31 C1 127.4(3) . . ?
C32 C31 C35 107.5(3) . . ?
C35 C31 Fe1 69.65(17) . . ?
C35 C31 C1 125.0(3) . . ?
Fe1 C32 H32 125.9 . . ?
C31 C32 Fe1 69.53(16) . . ?
C31 C32 H32 126.2 . . ?
C33 C32 Fe1 70.00(17) . . ?
C33 C32 C31 107.6(3) . . ?
C33 C32 H32 126.2 . . ?
Fe1 C33 H33 126.5 . . ?
C32 C33 Fe1 69.05(16) . . ?
C32 C33 H33 125.8 . . ?
C34 C33 Fe1 70.31(18) . . ?
C34 C33 C32 108.5(3) . . ?
C34 C33 H33 125.8 . . ?
Fe1 C34 H34 127.1 . . ?
C33 C34 Fe1 69.44(18) . . ?
C33 C34 H34 125.9 . . ?
C33 C34 C35 108.2(3) . . ?
C35 C34 Fe1 69.17(17) . . ?
C35 C34 H34 125.9 . . ?
Fe1 C35 H35 126.1 . . ?
C31 C35 Fe1 69.21(16) . . ?
C31 C35 H35 125.9 . . ?
C34 C35 Fe1 70.37(18) . . ?
C34 C35 C31 108.1(3) . . ?
C34 C35 H35 125.9 . . ?
Fe1 C41 H41 125.9 . . ?
C42 C41 Fe1 69.62(17) . . ?
C42 C41 H41 126.1 . . ?
C45 C41 Fe1 69.92(17) . . ?
C45 C41 H41 126.1 . . ?
C45 C41 C42 107.7(3) . . ?
Fe1 C42 H42 126.5 . . ?
C41 C42 Fe1 69.36(17) . . ?
C41 C42 H42 126.1 . . ?
C43 C42 Fe1 69.63(18) . . ?
C43 C42 C41 107.9(3) . . ?
C43 C42 H42 126.1 . . ?
Fe1 C43 H43 126.1 . . ?
C42 C43 Fe1 69.81(18) . . ?
C42 C43 H43 125.9 . . ?
C42 C43 C44 108.1(3) . . ?
C44 C43 Fe1 69.76(18) . . ?
C44 C43 H43 125.9 . . ?
Fe1 C44 H44 126.2 . . ?
C43 C44 Fe1 69.64(18) . . ?
C43 C44 H44 125.9 . . ?
C43 C44 C45 108.1(3) . . ?
C45 C44 Fe1 69.78(18) . . ?
C45 C44 H44 125.9 . . ?
Fe1 C45 H45 126.5 . . ?
C41 C45 Fe1 69.51(17) . . ?
C41 C45 C44 108.1(3) . . ?
C41 C45 H45 126.0 . . ?
C44 C45 Fe1 69.57(18) . . ?
C44 C45 H45 126.0 . . ?
Cl1 C1S Cl2 115.5(5) . . ?
Cl1 C1S H1Sa 108.4 . . ?
Cl1 C1S H1Sb 108.4 . . ?
Cl2 C1S H1Sa 108.4 . . ?
Cl2 C1S H1Sb 108.4 . . ?
H1Sa C1S H1Sb 107.5 . . ?
C2S O1S H1S 109.5 . . ?
O1S C2S H2Sa 109.5 . . ?
O1S C2S H2Sb 109.5 . . ?
O1S C2S H2Sc 109.5 . . ?
H2Sa C2S H2Sb 109.5 . . ?
H2Sa C2S H2Sc 109.5 . . ?
H2Sb C2S H2Sc 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1S 0.88 1.94 2.760(3) 154.1 .
O1S H1S F1 0.84 2.32 3.064(4) 147.5 2_665
O1S H1S F5 0.84 2.32 3.038(4) 144.1 2_665

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
Ag1 N2 C1 N1 157.3(2) . . . . ?
Ag1 N2 C1 C31 -21.0(4) . . . . ?
Ag1 N2 C2 C11 19.1(3) . . . . ?
Ag1 N2 C2 C3 -161.69(18) . . . . ?
Ag1 N11 C11 C2 -1.3(3) . . . . ?
Ag1 N11 C11 C12 179.6(2) . . . . ?
Ag1 N11 C15 C14 -178.0(2) . . . . ?
Ag1 N21 C21 C3 -9.6(3) 2_666 . . . ?
Ag1 N21 C21 C22 167.2(2) 2_666 . . . ?
Ag1 N21 C25 C24 -166.1(2) 2_666 . . . ?
Fe1 C31 C1 N1 99.6(3) . . . . ?
Fe1 C31 C1 N2 -82.3(3) . . . . ?
Fe1 C31 C32 C33 -59.9(2) . . . . ?
Fe1 C31 C35 C34 59.8(2) . . . . ?
Fe1 C33 C32 C31 59.6(2) . . . . ?
Fe1 C34 C33 C32 58.7(2) . . . . ?
Fe1 C35 C34 C33 58.6(2) . . . . ?
Fe1 C41 C42 C43 -59.2(2) . . . . ?
Fe1 C41 C45 C44 59.1(2) . . . . ?
Fe1 C42 C43 C44 -59.5(2) . . . . ?
Fe1 C43 C44 C45 -59.4(2) . . . . ?
Fe1 C44 C45 C41 -59.0(2) . . . . ?
N1 C3 C2 N2 -1.7(3) . . . . ?
N1 C3 C2 C11 177.5(3) . . . . ?
N1 C3 C21 N21 117.5(3) . . . . ?
N1 C3 C21 C22 -59.3(4) . . . . ?
N2 Ag1 N11 C11 7.99(18) . . . . ?
N2 Ag1 N11 C15 -173.0(3) . . . . ?
N2 C2 C11 N11 -11.7(4) . . . . ?
N2 C2 C11 C12 167.4(3) . . . . ?
N11 Ag1 N2 C1 -169.1(3) . . . . ?
N11 Ag1 N2 C2 -13.63(17) . . . . ?
N11 C11 C12 C13 -1.1(4) . . . . ?
N21 Ag1 N2 C1 -48.7(3) 2_666 . . . ?
N21 Ag1 N2 C2 106.8(2) 2_666 . . . ?
N21 Ag1 N11 C11 -137.92(18) 2_666 . . . ?
N21 Ag1 N11 C15 41.1(3) 2_666 . . . ?
N21 C21 C22 C23 0.8(4) . . . . ?
C11 N11 C15 C14 1.1(4) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C1 N1 C3 C2 1.9(3) . . . . ?
C1 N1 C3 C21 -175.7(2) . . . . ?
C1 N2 C2 C11 -178.5(2) . . . . ?
C1 N2 C2 C3 0.8(3) . . . . ?
C1 C31 C32 Fe1 -119.5(3) . . . . ?
C1 C31 C32 C33 -179.4(3) . . . . ?
C1 C31 C35 Fe1 119.7(3) . . . . ?
C1 C31 C35 C34 179.6(3) . . . . ?
C2 N2 C1 N1 0.4(3) . . . . ?
C2 N2 C1 C31 -177.8(3) . . . . ?
C2 C11 C12 C13 179.9(3) . . . . ?
C2 C3 C21 N21 -59.3(4) . . . . ?
C2 C3 C21 C22 123.9(3) . . . . ?
C3 N1 C1 N2 -1.5(3) . . . . ?
C3 N1 C1 C31 176.9(2) . . . . ?
C3 C2 C11 N11 169.3(3) . . . . ?
C3 C2 C11 C12 -11.7(5) . . . . ?
C3 C21 C22 C23 177.4(3) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C13 C14 C15 N11 -1.9(5) . . . . ?
C15 N11 C11 C2 179.5(2) . . . . ?
C15 N11 C11 C12 0.5(4) . . . . ?
C21 N21 C25 C24 1.5(4) . . . . ?
C21 C3 C2 N2 175.4(3) . . . . ?
C21 C3 C2 C11 -5.4(5) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 N21 -0.3(4) . . . . ?
C25 N21 C21 C3 -178.6(2) . . . . ?
C25 N21 C21 C22 -1.8(4) . . . . ?
C31 Fe1 C32 C33 118.7(3) . . . . ?
C31 Fe1 C33 C32 -38.24(18) . . . . ?
C31 Fe1 C33 C34 81.61(19) . . . . ?
C31 Fe1 C34 C33 -81.95(19) . . . . ?
C31 Fe1 C34 C35 38.05(19) . . . . ?
C31 Fe1 C35 C34 -119.2(3) . . . . ?
C31 Fe1 C41 C42 -43.2(6) . . . . ?
C31 Fe1 C41 C45 -162.0(4) . . . . ?
C31 Fe1 C42 C41 167.80(18) . . . . ?
C31 Fe1 C42 C43 -72.9(2) . . . . ?
C31 Fe1 C43 C42 127.41(19) . . . . ?
C31 Fe1 C43 C44 -113.3(2) . . . . ?
C31 Fe1 C44 C43 84.8(2) . . . . ?
C31 Fe1 C44 C45 -155.81(18) . . . . ?
C31 Fe1 C45 C41 170.6(2) . . . . ?
C31 Fe1 C45 C44 51.1(3) . . . . ?
C31 C35 C34 Fe1 -59.1(2) . . . . ?
C31 C35 C34 C33 -0.5(3) . . . . ?
C32 Fe1 C31 C1 122.0(3) . . . . ?
C32 Fe1 C31 C35 -118.9(3) . . . . ?
C32 Fe1 C33 C34 119.9(3) . . . . ?
C32 Fe1 C34 C33 -37.64(18) . . . . ?
C32 Fe1 C34 C35 82.4(2) . . . . ?
C32 Fe1 C35 C31 38.08(17) . . . . ?
C32 Fe1 C35 C34 -81.2(2) . . . . ?
C32 Fe1 C41 C42 -73.5(2) . . . . ?
C32 Fe1 C41 C45 167.72(18) . . . . ?
C32 Fe1 C42 C41 126.61(19) . . . . ?
C32 Fe1 C42 C43 -114.1(2) . . . . ?
C32 Fe1 C43 C42 83.7(2) . . . . ?
C32 Fe1 C43 C44 -156.99(19) . . . . ?
C32 Fe1 C44 C43 49.2(4) . . . . ?
C32 Fe1 C44 C45 168.6(3) . . . . ?
C32 Fe1 C45 C41 -40.4(6) . . . . ?
C32 Fe1 C45 C44 -160.0(5) . . . . ?
C32 C31 C1 N1 -170.3(3) . . . . ?
C32 C31 C1 N2 7.8(5) . . . . ?
C32 C31 C35 Fe1 -59.2(2) . . . . ?
C32 C31 C35 C34 0.6(3) . . . . ?
C33 Fe1 C31 C1 160.1(3) . . . . ?
C33 Fe1 C31 C32 38.09(19) . . . . ?
C33 Fe1 C31 C35 -80.8(2) . . . . ?
C33 Fe1 C32 C31 -118.7(3) . . . . ?
C33 Fe1 C34 C35 120.0(3) . . . . ?
C33 Fe1 C35 C31 82.20(19) . . . . ?
C33 Fe1 C35 C34 -37.0(2) . . . . ?
C33 Fe1 C41 C42 -114.2(2) . . . . ?
C33 Fe1 C41 C45 127.0(2) . . . . ?
C33 Fe1 C42 C41 83.3(2) . . . . ?
C33 Fe1 C42 C43 -157.32(19) . . . . ?
C33 Fe1 C43 C42 48.2(4) . . . . ?
C33 Fe1 C43 C44 167.5(3) . . . . ?
C33 Fe1 C44 C43 -158.0(5) . . . . ?
C33 Fe1 C44 C45 -38.6(6) . . . . ?
C33 Fe1 C45 C41 -72.3(2) . . . . ?
C33 Fe1 C45 C44 168.2(2) . . . . ?
C34 Fe1 C31 C1 -156.6(3) . . . . ?
C34 Fe1 C31 C32 81.4(2) . . . . ?
C34 Fe1 C31 C35 -37.45(19) . . . . ?
C34 Fe1 C32 C31 -81.66(19) . . . . ?
C34 Fe1 C32 C33 37.02(19) . . . . ?
C34 Fe1 C33 C32 -119.9(3) . . . . ?
C34 Fe1 C35 C31 119.2(3) . . . . ?
C34 Fe1 C41 C42 -156.5(2) . . . . ?
C34 Fe1 C41 C45 84.7(2) . . . . ?
C34 Fe1 C42 C41 48.9(4) . . . . ?
C34 Fe1 C42 C43 168.2(3) . . . . ?
C34 Fe1 C43 C42 -157.0(5) . . . . ?
C34 Fe1 C43 C44 -37.7(6) . . . . ?
C34 Fe1 C44 C43 169.10(19) . . . . ?
C34 Fe1 C44 C45 -71.5(2) . . . . ?
C34 Fe1 C45 C41 -112.4(2) . . . . ?
C34 Fe1 C45 C44 128.0(2) . . . . ?
C34 C33 C32 Fe1 -59.4(2) . . . . ?
C34 C33 C32 C31 0.2(3) . . . . ?
C35 Fe1 C31 C1 -119.2(3) . . . . ?
C35 Fe1 C31 C32 118.9(2) . . . . ?
C35 Fe1 C32 C31 -38.10(17) . . . . ?
C35 Fe1 C32 C33 80.6(2) . . . . ?
C35 Fe1 C33 C32 -82.6(2) . . . . ?
C35 Fe1 C33 C34 37.24(18) . . . . ?
C35 Fe1 C34 C33 -120.0(3) . . . . ?
C35 Fe1 C41 C42 169.9(3) . . . . ?
C35 Fe1 C41 C45 51.1(3) . . . . ?
C35 Fe1 C42 C41 -159.0(5) . . . . ?
C35 Fe1 C42 C43 -39.7(6) . . . . ?
C35 Fe1 C43 C42 168.95(18) . . . . ?
C35 Fe1 C43 C44 -71.8(2) . . . . ?
C35 Fe1 C44 C43 128.4(2) . . . . ?
C35 Fe1 C44 C45 -112.22(19) . . . . ?
C35 Fe1 C45 C41 -154.99(18) . . . . ?
C35 Fe1 C45 C44 85.5(2) . . . . ?
C35 C31 C1 N1 10.9(4) . . . . ?
C35 C31 C1 N2 -171.0(3) . . . . ?
C35 C31 C32 Fe1 59.4(2) . . . . ?
C35 C31 C32 C33 -0.5(3) . . . . ?
C35 C34 C33 Fe1 -58.4(2) . . . . ?
C35 C34 C33 C32 0.2(3) . . . . ?
C41 Fe1 C31 C1 84.3(6) . . . . ?
C41 Fe1 C31 C32 -37.7(6) . . . . ?
C41 Fe1 C31 C35 -156.6(5) . . . . ?
C41 Fe1 C32 C31 169.22(17) . . . . ?
C41 Fe1 C32 C33 -72.1(2) . . . . ?
C41 Fe1 C33 C32 127.45(19) . . . . ?
C41 Fe1 C33 C34 -112.70(19) . . . . ?
C41 Fe1 C34 C33 84.1(2) . . . . ?
C41 Fe1 C34 C35 -155.85(19) . . . . ?
C41 Fe1 C35 C31 168.4(2) . . . . ?
C41 Fe1 C35 C34 49.1(4) . . . . ?
C41 Fe1 C42 C43 119.3(3) . . . . ?
C41 Fe1 C43 C42 -37.91(19) . . . . ?
C41 Fe1 C43 C44 81.4(2) . . . . ?
C41 Fe1 C44 C43 -81.9(2) . . . . ?
C41 Fe1 C44 C45 37.47(19) . . . . ?
C41 Fe1 C45 C44 -119.5(3) . . . . ?
C41 C42 C43 Fe1 59.0(2) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C42 Fe1 C31 C1 49.5(3) . . . . ?
C42 Fe1 C31 C32 -72.4(2) . . . . ?
C42 Fe1 C31 C35 168.70(19) . . . . ?
C42 Fe1 C32 C31 127.84(19) . . . . ?
C42 Fe1 C32 C33 -113.5(2) . . . . ?
C42 Fe1 C33 C32 84.4(2) . . . . ?
C42 Fe1 C33 C34 -155.74(18) . . . . ?
C42 Fe1 C34 C33 50.2(4) . . . . ?
C42 Fe1 C34 C35 170.2(3) . . . . ?
C42 Fe1 C35 C31 -41.0(6) . . . . ?
C42 Fe1 C35 C34 -160.2(5) . . . . ?
C42 Fe1 C41 C45 -118.8(3) . . . . ?
C42 Fe1 C43 C44 119.3(3) . . . . ?
C42 Fe1 C44 C43 -37.6(2) . . . . ?
C42 Fe1 C44 C45 81.8(2) . . . . ?
C42 Fe1 C45 C41 38.20(19) . . . . ?
C42 Fe1 C45 C44 -81.3(2) . . . . ?
C42 C41 C45 Fe1 -59.6(2) . . . . ?
C42 C41 C45 C44 -0.5(3) . . . . ?
C42 C43 C44 Fe1 59.5(2) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 Fe1 C31 C1 8.6(3) . . . . ?
C43 Fe1 C31 C32 -113.3(2) . . . . ?
C43 Fe1 C31 C35 127.8(2) . . . . ?
C43 Fe1 C32 C31 85.1(2) . . . . ?
C43 Fe1 C32 C33 -156.3(2) . . . . ?
C43 Fe1 C33 C32 50.9(4) . . . . ?
C43 Fe1 C33 C34 170.7(3) . . . . ?
C43 Fe1 C34 C33 -162.6(5) . . . . ?
C43 Fe1 C34 C35 -42.6(6) . . . . ?
C43 Fe1 C35 C31 -73.0(2) . . . . ?
C43 Fe1 C35 C34 167.8(2) . . . . ?
C43 Fe1 C41 C42 37.5(2) . . . . ?
C43 Fe1 C41 C45 -81.3(2) . . . . ?
C43 Fe1 C42 C41 -119.3(3) . . . . ?
C43 Fe1 C44 C45 119.4(3) . . . . ?
C43 Fe1 C45 C41 82.0(2) . . . . ?
C43 Fe1 C45 C44 -37.6(2) . . . . ?
C43 C44 C45 Fe1 59.3(2) . . . . ?
C43 C44 C45 C41 0.2(4) . . . . ?
C44 Fe1 C31 C1 -34.5(3) . . . . ?
C44 Fe1 C31 C32 -156.43(19) . . . . ?
C44 Fe1 C31 C35 84.7(2) . . . . ?
C44 Fe1 C32 C31 50.8(4) . . . . ?
C44 Fe1 C32 C33 169.5(3) . . . . ?
C44 Fe1 C33 C32 -161.7(5) . . . . ?
C44 Fe1 C33 C34 -41.8(6) . . . . ?
C44 Fe1 C34 C33 167.22(19) . . . . ?
C44 Fe1 C34 C35 -72.8(2) . . . . ?
C44 Fe1 C35 C31 -113.56(19) . . . . ?
C44 Fe1 C35 C34 127.2(2) . . . . ?
C44 Fe1 C41 C42 81.3(2) . . . . ?
C44 Fe1 C41 C45 -37.55(19) . . . . ?
C44 Fe1 C42 C41 -81.7(2) . . . . ?
C44 Fe1 C42 C43 37.66(19) . . . . ?
C44 Fe1 C43 C42 -119.3(3) . . . . ?
C44 Fe1 C45 C41 119.5(3) . . . . ?
C45 Fe1 C31 C1 -69.9(4) . . . . ?
C45 Fe1 C31 C32 168.2(2) . . . . ?
C45 Fe1 C31 C35 49.3(3) . . . . ?
C45 Fe1 C32 C31 -158.8(4) . . . . ?
C45 Fe1 C32 C33 -40.1(6) . . . . ?
C45 Fe1 C33 C32 167.86(18) . . . . ?
C45 Fe1 C33 C34 -72.3(2) . . . . ?
C45 Fe1 C34 C33 126.88(19) . . . . ?
C45 Fe1 C34 C35 -113.1(2) . . . . ?
C45 Fe1 C35 C31 -156.67(17) . . . . ?
C45 Fe1 C35 C34 84.1(2) . . . . ?
C45 Fe1 C41 C42 118.8(3) . . . . ?
C45 Fe1 C42 C41 -37.78(18) . . . . ?
C45 Fe1 C42 C43 81.6(2) . . . . ?
C45 Fe1 C43 C42 -81.6(2) . . . . ?
C45 Fe1 C43 C44 37.62(19) . . . . ?
C45 Fe1 C44 C43 -119.4(3) . . . . ?
C45 C41 C42 Fe1 59.8(2) . . . . ?
C45 C41 C42 C43 0.6(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 18 0.0309 -0.0000 -0.0000 18.0000 0.2698 0.8044 0.5366
0 0 -18 0.0229 0.0000 0.0000 -18.0000 -0.2698 -0.8044 -0.5366
14 0 -2 0.0496 14.0000 0.0000 -2.0000 0.3527 0.4362 -0.8672
-14 0 2 0.0326 -14.0000 -0.0000 2.0000 -0.3527 -0.4362 0.8672
-4 -15 -5 0.0795 -4.0000 -15.0000 -5.0000 0.9468 -0.2285 0.1383
0 14 8 0.0736 -0.0000 14.0000 8.0000 -0.9357 0.2221 0.1856
9 14 0 0.0823 9.0000 14.0000 -0.0000 -0.8096 0.2024 -0.5720



