# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1994656'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_formula_moiety         'C17 H24 Ag B N2 P, Al C36 F46 O3, 3(C H2 Cl2)'
_chemical_formula_sum            'C56 H30 Ag Al B Cl6 F46 N2 O3 P'
_chemical_formula_weight         2042.163
_chemical_oxdiff_formula         'C56 H30 Ag Al B Cl6 F46 N2 O3 P'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ag 0.17562 4.27092 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36842 0.69938 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07536 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Al 0.21265 0.24193 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510002613
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30359 0.43700 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_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

_symmetry_Int_Tables_number      14
_cell_length_a                   11.3947(1)
_cell_length_b                   19.7346(1)
_cell_length_c                   31.3137(1)
_cell_angle_alpha                90
_cell_angle_beta                 92.186(1)
_cell_angle_gamma                90
_cell_volume                     7036.38(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38571
_cell_measurement_temperature    123.05(10)
_cell_measurement_theta_max      66.5061
_cell_measurement_theta_min      2.8220
_exptl_absorpt_coefficient_mu    6.310
_exptl_absorpt_correction_T_max  0.362
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       block
_exptl_crystal_F_000             4000.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-0.99 -9.99 12.00 0.1696
0.99 9.99 -12.00 0.1696
-0.02 -7.02 -16.97 0.1041
0.01 11.01 10.97 0.1165
7.00 -1.99 1.99 0.1338
-7.00 1.99 -1.99 0.1338
-1.01 6.99 -16.98 0.1622
-0.99 -6.99 16.99 0.2089
-3.98 -4.99 14.99 0.2232
0.99 5.99 -16.98 0.1850

_exptl_crystal_size_max          0.4085
_exptl_crystal_size_mid          0.2911
_exptl_crystal_size_min          0.2675
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.9957
_diffrn_reflns_Laue_measured_fraction_max 0.9957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            63686
_diffrn_reflns_point_group_measured_fraction_full 0.9957
_diffrn_reflns_point_group_measured_fraction_max 0.9957
_diffrn_reflns_theta_full        66.6103
_diffrn_reflns_theta_max         66.61
_diffrn_reflns_theta_min         2.82
_diffrn_ambient_temperature      123.05(10)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.9957
_diffrn_measured_fraction_theta_max 0.9957
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00   96.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431 -125.0000 -180.0000 160

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   64.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431  -38.0000  -60.0000 194

#__ type_ start__ end____ width___ exp.time_
  3 omega   67.00   93.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00   61.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
  5 omega   16.00   53.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   25.00   62.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00   59.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
  8 omega   70.00  127.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -180.0000 114

#__ type_ start__ end____ width___ exp.time_
  9 omega   26.00   52.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega   56.00   92.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
 11 omega   45.00   78.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
 12 omega   95.00  121.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega  142.00  177.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   19.00   77.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -150.0000 116

#__ type_ start__ end____ width___ exp.time_
 15 omega   15.00   65.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
 16 omega   66.00   96.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 17 omega  111.00  155.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 18 omega   23.00   58.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 19 omega   75.00  108.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
 20 omega  134.00  164.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
 21 omega   36.00   98.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 124

#__ type_ start__ end____ width___ exp.time_
 22 omega  112.00  138.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 23 omega   36.00   93.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -56.0000  179.9521 114

#__ type_ start__ end____ width___ exp.time_
 24 omega    8.00  120.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   77.0000  -60.0000 224

#__ type_ start__ end____ width___ exp.time_
 25 omega   12.00  115.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000 -150.0000 206

#__ type_ start__ end____ width___ exp.time_
 26 omega   12.00  115.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000   90.0000 206

#__ type_ start__ end____ width___ exp.time_
 27 omega   60.00  137.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 154

#__ type_ start__ end____ width___ exp.time_
 28 omega   60.00  159.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -90.0000 198
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1287828000
_diffrn_orient_matrix_UB_12      0.0219709000
_diffrn_orient_matrix_UB_13      0.0042774000
_diffrn_orient_matrix_UB_21      0.0411344000
_diffrn_orient_matrix_UB_22      0.0631563000
_diffrn_orient_matrix_UB_23      0.0253135000
_diffrn_orient_matrix_UB_31      0.0056157000
_diffrn_orient_matrix_UB_32      0.0402583000
_diffrn_orient_matrix_UB_33      -0.0420144000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              -11
_reflns_number_gt                11322
_reflns_number_total             12388
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.0999
_refine_diff_density_min         -1.0723
_refine_diff_density_rms         0.0735
_refine_ls_d_res_high            0.8399
_refine_ls_d_res_low             15.6455
_refine_ls_goodness_of_fit_ref   1.0400
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         12388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.0400
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+5.5750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0912
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C54(H54a,H54b), C55(H55a,H55b), C56(H56a,H56b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
2.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,
 H17c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
C1 C 0.0592(2) 0.54507(12) 0.61593(8) 0.0269(5) Uani 1.000000 .
C2 C -0.0269(3) 0.49544(15) 0.61044(9) 0.0382(6) Uani 1.000000 .
H2 H -0.0605(3) 0.48709(15) 0.58271(9) 0.0459(7) Uiso 1.000000 R
C3 C -0.0643(3) 0.45804(16) 0.64482(10) 0.0447(7) Uani 1.000000 .
H3 H -0.1217(3) 0.42356(16) 0.64043(10) 0.0537(8) Uiso 1.000000 R
C4 C -0.0186(3) 0.47075(14) 0.68518(9) 0.0385(6) Uani 1.000000 .
H4 H -0.0461(3) 0.44611(14) 0.70886(9) 0.0462(8) Uiso 1.000000 R
C5 C 0.0679(3) 0.51957(15) 0.69138(9) 0.0396(6) Uani 1.000000 .
H5 H 0.1002(3) 0.52812(15) 0.71927(9) 0.0476(8) Uiso 1.000000 R
C6 C 0.1072(2) 0.55596(14) 0.65677(8) 0.0341(6) Uani 1.000000 .
H6 H 0.1677(2) 0.58868(14) 0.66108(8) 0.0409(7) Uiso 1.000000 R
C7 C 0.2145(2) 0.53572(13) 0.54638(8) 0.0283(5) Uani 1.000000 .
C8 C 0.2108(3) 0.52284(13) 0.50268(8) 0.0337(6) Uani 1.000000 .
H8 H 0.1499(3) 0.54202(13) 0.48498(8) 0.0404(7) Uiso 1.000000 R
C9 C 0.2955(3) 0.48213(15) 0.48461(10) 0.0445(7) Uani 1.000000 .
H9 H 0.2925(3) 0.47417(15) 0.45467(10) 0.0534(8) Uiso 1.000000 R
C10 C 0.3834(3) 0.45336(15) 0.50988(11) 0.0457(7) Uani 1.000000 .
H10 H 0.4403(3) 0.42491(15) 0.49759(11) 0.0549(9) Uiso 1.000000 R
C11 C 0.3884(3) 0.46629(15) 0.55371(11) 0.0427(7) Uani 1.000000 .
H11 H 0.4493(3) 0.44691(15) 0.57128(11) 0.0512(8) Uiso 1.000000 R
C12 C 0.3047(2) 0.50732(14) 0.57180(9) 0.0340(6) Uani 1.000000 .
H12 H 0.3089(2) 0.51608(14) 0.60165(9) 0.0408(7) Uiso 1.000000 R
C13 C 0.0828(3) 0.72766(16) 0.63958(10) 0.0457(7) Uani 1.000000 .
H13a H 0.0489(18) 0.7710(3) 0.6481(4) 0.0686(11) Uiso 1.000000 GR
H13b H 0.0196(14) 0.6947(9) 0.6342(2) 0.0686(11) Uiso 1.000000 GR
H13c H 0.1360(5) 0.7110(12) 0.6625(2) 0.0686(11) Uiso 1.000000 GR
C14 C 0.0682(3) 0.76557(15) 0.56598(10) 0.0480(8) Uani 1.000000 .
H14a H 0.0403(18) 0.8102(6) 0.5749(4) 0.0720(12) Uiso 1.000000 GR
H14b H 0.1098(7) 0.7701(12) 0.5393(2) 0.0720(12) Uiso 1.000000 GR
H14c H 0.0010(12) 0.7351(7) 0.5614(6) 0.0720(12) Uiso 1.000000 GR
C15 C 0.2446(3) 0.78786(15) 0.60916(10) 0.0483(8) Uani 1.000000 .
H15a H 0.2869(15) 0.7967(10) 0.5831(2) 0.0724(12) Uiso 1.000000 GR
H15b H 0.2099(4) 0.8301(5) 0.6192(8) 0.0724(12) Uiso 1.000000 GR
H15c H 0.2993(13) 0.7699(6) 0.6313(6) 0.0724(12) Uiso 1.000000 GR
C16 C -0.1877(3) 0.65164(14) 0.42947(9) 0.0380(6) Uani 1.000000 .
C17 C -0.2442(4) 0.6616(2) 0.38739(11) 0.0700(12) Uani 1.000000 .
H17a H -0.230(3) 0.6221(8) 0.3694(4) 0.1051(19) Uiso 1.000000 GR
H17b H -0.3290(6) 0.6672(17) 0.39032(15) 0.1051(19) Uiso 1.000000 GR
H17c H -0.212(2) 0.7022(10) 0.3741(5) 0.1051(19) Uiso 1.000000 GR
C18 C 0.11452(19) 1.06040(11) 0.27673(7) 0.0192(4) Uani 1.000000 .
C19 C 0.0133(2) 1.10575(11) 0.29321(7) 0.0217(5) Uani 1.000000 .
C20 C -0.1092(2) 1.08829(12) 0.27320(8) 0.0237(5) Uani 1.000000 .
C21 C -0.1119(2) 1.09504(12) 0.22400(8) 0.0250(5) Uani 1.000000 .
C22 C -0.0088(2) 1.05827(12) 0.20391(7) 0.0231(5) Uani 1.000000 .
C23 C 0.11203(19) 1.07138(12) 0.22700(7) 0.0223(5) Uani 1.000000 .
C24 C 0.23963(19) 1.07700(12) 0.29573(7) 0.0213(4) Uani 1.000000 .
C25 C 0.3297(2) 1.03045(12) 0.28865(7) 0.0230(5) Uani 1.000000 .
C26 C 0.4421(2) 1.03722(13) 0.30630(8) 0.0275(5) Uani 1.000000 .
C27 C 0.4698(2) 1.09125(14) 0.33257(8) 0.0304(5) Uani 1.000000 .
C28 C 0.3843(2) 1.13768(13) 0.34069(8) 0.0283(5) Uani 1.000000 .
C29 C 0.2721(2) 1.13077(12) 0.32273(7) 0.0245(5) Uani 1.000000 .
C30 C -0.00222(19) 0.94473(11) 0.41019(7) 0.0194(4) Uani 1.000000 .
C31 C -0.0797(2) 1.00143(12) 0.42994(7) 0.0231(5) Uani 1.000000 .
C32 C -0.2049(2) 1.00834(13) 0.40949(7) 0.0257(5) Uani 1.000000 .
C33 C -0.2729(2) 0.94134(14) 0.40733(8) 0.0278(5) Uani 1.000000 .
C34 C -0.1986(2) 0.88290(12) 0.39001(8) 0.0259(5) Uani 1.000000 .
C35 C -0.0760(2) 0.87819(12) 0.41312(7) 0.0216(5) Uani 1.000000 .
C36 C 0.12069(19) 0.94274(12) 0.43371(7) 0.0208(4) Uani 1.000000 .
C37 C 0.1659(2) 0.89130(12) 0.45999(7) 0.0240(5) Uani 1.000000 .
C38 C 0.2812(2) 0.89026(13) 0.47579(8) 0.0271(5) Uani 1.000000 .
C39 C 0.3571(2) 0.94090(14) 0.46593(8) 0.0296(5) Uani 1.000000 .
C40 C 0.3169(2) 0.99307(13) 0.44037(8) 0.0279(5) Uani 1.000000 .
C41 C 0.2017(2) 0.99388(12) 0.42486(7) 0.0239(5) Uani 1.000000 .
C42 C 0.11663(18) 0.80798(11) 0.28204(7) 0.0188(4) Uani 1.000000 .
C43 C 0.07440(19) 0.82664(11) 0.23558(7) 0.0200(4) Uani 1.000000 .
C44 C -0.11885(19) 0.76170(13) 0.24092(8) 0.0258(5) Uani 1.000000 .
C45 C -0.0741(2) 0.73372(12) 0.28431(8) 0.0240(5) Uani 1.000000 .
C46 C 0.06129(19) 0.73738(11) 0.29159(7) 0.0220(5) Uani 1.000000 .
C47 C 0.25228(19) 0.80422(11) 0.28968(7) 0.0198(4) Uani 1.000000 .
C48 C 0.2973(2) 0.80159(11) 0.33190(7) 0.0224(5) Uani 1.000000 .
C49 C 0.4162(2) 0.80218(13) 0.34237(8) 0.0280(5) Uani 1.000000 .
C50 C 0.4964(2) 0.80567(13) 0.31083(9) 0.0302(5) Uani 1.000000 .
C51 C 0.4565(2) 0.80960(12) 0.26904(8) 0.0261(5) Uani 1.000000 .
C52 C 0.3372(2) 0.80859(11) 0.25894(7) 0.0221(5) Uani 1.000000 .
C53 C -0.06197(19) 0.82943(12) 0.22931(7) 0.0235(5) Uani 1.000000 .
C54 C 0.2875(4) 0.3927(3) 0.37216(12) 0.0790(14) Uani 1.000000 .
H54a H 0.2870(4) 0.3741(3) 0.34280(12) 0.0948(16) Uiso 1.000000 R
H54b H 0.2425(4) 0.4357(3) 0.37134(12) 0.0948(16) Uiso 1.000000 R
C55 C 0.2826(3) 0.68742(17) 0.44554(10) 0.0448(7) Uani 1.000000 .
H55a H 0.3055(3) 0.73566(17) 0.44341(10) 0.0538(8) Uiso 1.000000 R
H55b H 0.3116(3) 0.67030(17) 0.47373(10) 0.0538(8) Uiso 1.000000 R
C56 C 0.3945(3) 0.2121(3) 0.47067(13) 0.0681(11) Uani 1.000000 .
H56a H 0.4104(3) 0.2422(3) 0.44627(13) 0.0817(13) Uiso 1.000000 R
H56b H 0.4456(3) 0.1718(3) 0.46861(13) 0.0817(13) Uiso 1.000000 R
N1 N 0.1494(2) 0.73718(11) 0.59983(7) 0.0330(5) Uani 1.000000 .
N2 N -0.14480(19) 0.64323(12) 0.46199(7) 0.0356(5) Uani 1.000000 .
O1 O 0.08343(13) 0.99484(7) 0.28486(5) 0.0185(3) Uani 1.000000 .
O2 O 0.00726(13) 0.95805(8) 0.36741(5) 0.0188(3) Uani 1.000000 .
O3 O 0.06742(12) 0.85533(8) 0.30815(5) 0.0185(3) Uani 1.000000 .
F1 F 0.24115(10) 0.93811(6) 0.34596(4) 0.0209(3) Uani 1.000000 .
F2 F 0.00775(11) 1.09954(7) 0.33592(4) 0.0242(3) Uani 1.000000 .
F3 F 0.02754(12) 1.17257(7) 0.28411(4) 0.0267(3) Uani 1.000000 .
F4 F -0.18733(12) 1.13271(8) 0.28882(5) 0.0317(3) Uani 1.000000 .
F5 F -0.14521(11) 1.02606(7) 0.28331(4) 0.0259(3) Uani 1.000000 .
F6 F -0.10875(13) 1.16132(7) 0.21321(5) 0.0321(3) Uani 1.000000 .
F7 F -0.21332(12) 1.06922(8) 0.20749(5) 0.0312(3) Uani 1.000000 .
F8 F -0.00313(12) 1.07963(8) 0.16277(4) 0.0315(3) Uani 1.000000 .
F9 F -0.03192(12) 0.99197(7) 0.20307(4) 0.0260(3) Uani 1.000000 .
F10 F 0.14353(12) 1.13617(7) 0.21811(4) 0.0290(3) Uani 1.000000 .
F11 F 0.18902(11) 1.03071(7) 0.20777(4) 0.0275(3) Uani 1.000000 .
F12 F 0.31158(11) 0.97457(7) 0.26508(4) 0.0252(3) Uani 1.000000 .
F13 F 0.52349(12) 0.99018(8) 0.29848(5) 0.0363(3) Uani 1.000000 .
F14 F 0.57791(13) 1.09824(9) 0.35011(5) 0.0417(4) Uani 1.000000 .
F15 F 0.40932(14) 1.19017(8) 0.36681(5) 0.0378(4) Uani 1.000000 .
F16 F 0.19642(13) 1.17887(7) 0.33398(5) 0.0323(3) Uani 1.000000 .
F17 F -0.01711(11) 0.82642(7) 0.39559(4) 0.0254(3) Uani 1.000000 .
F18 F -0.10043(11) 0.86081(7) 0.45367(4) 0.0280(3) Uani 1.000000 .
F19 F -0.19145(12) 0.89048(7) 0.34765(4) 0.0278(3) Uani 1.000000 .
F20 F -0.25516(13) 0.82383(8) 0.39707(5) 0.0353(3) Uani 1.000000 .
F21 F -0.30614(12) 0.92567(9) 0.44692(5) 0.0364(3) Uani 1.000000 .
F22 F -0.37087(12) 0.94887(8) 0.38228(5) 0.0374(4) Uani 1.000000 .
F23 F -0.26534(12) 1.05321(8) 0.43289(5) 0.0337(3) Uani 1.000000 .
F24 F -0.19914(12) 1.03405(7) 0.36989(4) 0.0278(3) Uani 1.000000 .
F25 F -0.02894(12) 1.06291(7) 0.42700(5) 0.0304(3) Uani 1.000000 .
F26 F -0.09194(12) 0.98914(8) 0.47217(4) 0.0292(3) Uani 1.000000 .
F27 F 0.17327(12) 1.04567(7) 0.39906(4) 0.0273(3) Uani 1.000000 .
F28 F 0.39042(13) 1.04303(9) 0.42927(5) 0.0402(4) Uani 1.000000 .
F29 F 0.46885(13) 0.93856(9) 0.48057(5) 0.0430(4) Uani 1.000000 .
F30 F 0.31784(13) 0.83859(8) 0.50083(5) 0.0363(3) Uani 1.000000 .
F31 F 0.10210(12) 0.83814(8) 0.47183(5) 0.0332(3) Uani 1.000000 .
F32 F 0.08331(12) 0.71770(7) 0.33222(4) 0.0282(3) Uani 1.000000 .
F33 F 0.10852(11) 0.68934(7) 0.26618(5) 0.0268(3) Uani 1.000000 .
F34 F -0.12582(11) 0.76820(7) 0.31542(4) 0.0285(3) Uani 1.000000 .
F35 F -0.10771(12) 0.66827(7) 0.28721(5) 0.0329(3) Uani 1.000000 .
F36 F -0.09660(12) 0.71544(7) 0.21043(5) 0.0316(3) Uani 1.000000 .
F37 F -0.23638(11) 0.76982(8) 0.24129(5) 0.0333(3) Uani 1.000000 .
F38 F -0.08765(12) 0.84213(8) 0.18754(4) 0.0311(3) Uani 1.000000 .
F39 F -0.10953(11) 0.87930(7) 0.25195(4) 0.0253(3) Uani 1.000000 .
F40 F 0.11830(11) 0.88705(6) 0.22482(4) 0.0217(3) Uani 1.000000 .
F41 F 0.10691(11) 0.78028(7) 0.20600(4) 0.0242(3) Uani 1.000000 .
F42 F 0.31074(11) 0.81325(7) 0.21695(4) 0.0285(3) Uani 1.000000 .
F43 F 0.53288(12) 0.81462(8) 0.23766(5) 0.0354(3) Uani 1.000000 .
F44 F 0.61176(12) 0.80593(9) 0.32050(5) 0.0434(4) Uani 1.000000 .
F45 F 0.45279(13) 0.80031(9) 0.38363(5) 0.0395(4) Uani 1.000000 .
F46 F 0.22709(11) 0.79993(7) 0.36525(4) 0.0265(3) Uani 1.000000 .
Al1 Al 0.10175(5) 0.93666(3) 0.326915(19) 0.01630(13) Uani 1.000000 .
P1 P 0.10650(5) 0.59239(3) 0.569385(18) 0.02441(13) Uani 1.000000 .
B1 B 0.2114(3) 0.66863(15) 0.58499(9) 0.0292(6) Uani 1.000000 .
Ag1 Ag -0.046374(17) 0.612574(10) 0.517825(6) 0.03560(7) Uani 1.000000 .
Cl1 Cl 0.12849(6) 0.68084(4) 0.44193(2) 0.04299(16) Uani 1.000000 .
Cl2 Cl 0.34829(7) 0.64105(4) 0.40486(3) 0.05340(19) Uani 1.000000 .
Cl3 Cl 0.21997(9) 0.33533(6) 0.40573(4) 0.0751(3) Uani 1.000000 .
Cl4 Cl 0.43199(11) 0.40907(9) 0.38962(4) 0.1080(5) Uani 1.000000 .
Cl5 Cl 0.42913(10) 0.25475(7) 0.51836(4) 0.0869(4) Uani 1.000000 .
Cl6 Cl 0.24604(9) 0.18634(6) 0.46721(3) 0.0731(3) Uani 1.000000 .
H1a H 0.253(3) 0.6797(15) 0.5552(9) 0.032(7) Uiso 1.000000 .
H1b H 0.273(3) 0.6543(16) 0.6102(10) 0.041(8) Uiso 1.000000 .


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
C1 C2 1.392(4) . ?
C1 C6 1.388(4) . ?
C1 P1 1.829(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(4) . ?
C7 C12 1.393(4) . ?
C7 P1 1.831(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9500 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C13 N1 1.494(4) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C14 N1 1.489(4) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C15 N1 1.496(4) . ?
C16 C17 1.458(4) . ?
C16 N2 1.125(4) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 C19 1.563(3) . ?
C18 C23 1.571(3) . ?
C18 C24 1.559(3) . ?
C18 O1 1.368(3) . ?
C19 C20 1.547(3) . ?
C19 F2 1.347(3) . ?
C19 F3 1.360(3) . ?
C20 C21 1.545(3) . ?
C20 F4 1.354(3) . ?
C20 F5 1.337(3) . ?
C21 C22 1.537(3) . ?
C21 F6 1.352(3) . ?
C21 F7 1.348(3) . ?
C22 C23 1.552(3) . ?
C22 F8 1.359(3) . ?
C22 F9 1.335(3) . ?
C23 F10 1.360(3) . ?
C23 F11 1.348(3) . ?
C24 C25 1.402(3) . ?
C24 C29 1.398(3) . ?
C25 C26 1.381(3) . ?
C25 F12 1.339(3) . ?
C26 C27 1.376(4) . ?
C26 F13 1.342(3) . ?
C27 C28 1.368(4) . ?
C27 F14 1.337(3) . ?
C28 C29 1.384(3) . ?
C28 F15 1.344(3) . ?
C29 F16 1.339(3) . ?
C30 C31 1.567(3) . ?
C30 C35 1.564(3) . ?
C30 C36 1.558(3) . ?
C30 O2 1.373(3) . ?
C31 C32 1.547(3) . ?
C31 F25 1.349(3) . ?
C31 F26 1.357(3) . ?
C32 C33 1.533(4) . ?
C32 F23 1.354(3) . ?
C32 F24 1.344(3) . ?
C33 C34 1.541(3) . ?
C33 F21 1.346(3) . ?
C33 F22 1.348(3) . ?
C34 C35 1.552(3) . ?
C34 F19 1.340(3) . ?
C34 F20 1.354(3) . ?
C35 F17 1.350(3) . ?
C35 F18 1.354(3) . ?
C36 C37 1.393(3) . ?
C36 C41 1.403(3) . ?
C37 C38 1.386(3) . ?
C37 F31 1.337(3) . ?
C38 C39 1.365(4) . ?
C38 F30 1.343(3) . ?
C39 C40 1.372(4) . ?
C39 F29 1.337(3) . ?
C40 C41 1.383(3) . ?
C40 F28 1.348(3) . ?
C41 F27 1.335(3) . ?
C42 C43 1.559(3) . ?
C42 C46 1.563(3) . ?
C42 C47 1.557(3) . ?
C42 O3 1.375(3) . ?
C43 C53 1.560(3) . ?
C43 F40 1.341(3) . ?
C43 F41 1.363(3) . ?
C44 C45 1.536(3) . ?
C44 C53 1.535(3) . ?
C44 F36 1.352(3) . ?
C44 F37 1.349(3) . ?
C45 C46 1.552(3) . ?
C45 F34 1.343(3) . ?
C45 F35 1.351(3) . ?
C46 F32 1.345(3) . ?
C46 F33 1.362(3) . ?
C47 C48 1.400(3) . ?
C47 C52 1.393(3) . ?
C48 C49 1.382(3) . ?
C48 F46 1.340(3) . ?
C49 C50 1.373(4) . ?
C49 F45 1.343(3) . ?
C50 C51 1.371(4) . ?
C50 F44 1.337(3) . ?
C51 C52 1.385(3) . ?
C51 F43 1.341(3) . ?
C52 F42 1.341(3) . ?
C53 F38 1.353(3) . ?
C53 F39 1.339(3) . ?
C54 H54a 0.9900 . ?
C54 H54b 0.9900 . ?
C54 Cl3 1.744(5) . ?
C54 Cl4 1.745(5) . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9900 . ?
C55 Cl1 1.760(3) . ?
C55 Cl2 1.759(3) . ?
C56 H56a 0.9900 . ?
C56 H56b 0.9900 . ?
C56 Cl5 1.746(4) . ?
C56 Cl6 1.766(4) . ?
N1 B1 1.603(4) . ?
N2 Ag1 2.129(2) . ?
O1 Al1 1.7537(15) . ?
O2 Al1 1.7463(15) . ?
O3 Al1 1.7483(16) . ?
F1 Al1 1.6755(13) . ?
P1 B1 1.972(3) . ?
P1 Ag1 2.3633(6) . ?
B1 H1a 1.09(3) . ?
B1 H1b 1.07(3) . ?

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
C6 C1 C2 118.3(2) . . ?
P1 C1 C2 119.23(19) . . ?
P1 C1 C6 122.5(2) . . ?
H2 C2 C1 119.51(15) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.51(18) . . ?
H3 C3 C2 119.97(18) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.97(17) . . ?
H4 C4 C3 120.03(17) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.03(16) . . ?
H5 C5 C4 120.03(16) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.03(17) . . ?
C5 C6 C1 120.7(3) . . ?
H6 C6 C1 119.63(16) . . ?
H6 C6 C5 119.63(17) . . ?
C12 C7 C8 118.8(2) . . ?
P1 C7 C8 120.2(2) . . ?
P1 C7 C12 120.9(2) . . ?
H8 C8 C7 119.67(16) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.67(18) . . ?
H9 C9 C8 119.82(18) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.82(17) . . ?
H10 C10 C9 120.27(17) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.27(18) . . ?
H11 C11 C10 119.82(18) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.82(18) . . ?
C11 C12 C7 120.3(3) . . ?
H12 C12 C7 119.84(15) . . ?
H12 C12 C11 119.84(18) . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
N1 C13 H13a 109.5 . . ?
N1 C13 H13b 109.5 . . ?
N1 C13 H13c 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
N1 C14 H14a 109.5 . . ?
N1 C14 H14b 109.5 . . ?
N1 C14 H14c 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
N1 C15 H15a 109.5 . . ?
N1 C15 H15b 109.5 . . ?
N1 C15 H15c 109.5 . . ?
N2 C16 C17 179.1(3) . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C23 C18 C19 105.22(17) . . ?
C24 C18 C19 115.43(18) . . ?
C24 C18 C23 109.33(17) . . ?
O1 C18 C19 106.30(17) . . ?
O1 C18 C23 108.65(17) . . ?
O1 C18 C24 111.56(17) . . ?
C20 C19 C18 113.86(18) . . ?
F2 C19 C18 109.79(17) . . ?
F2 C19 C20 107.84(18) . . ?
F3 C19 C18 112.97(18) . . ?
F3 C19 C20 104.14(17) . . ?
F3 C19 F2 107.88(18) . . ?
C21 C20 C19 111.60(19) . . ?
F4 C20 C19 107.74(19) . . ?
F4 C20 C21 108.43(18) . . ?
F5 C20 C19 112.88(18) . . ?
F5 C20 C21 108.71(19) . . ?
F5 C20 F4 107.30(18) . . ?
C22 C21 C20 112.40(18) . . ?
F6 C21 C20 109.44(19) . . ?
F6 C21 C22 109.06(19) . . ?
F7 C21 C20 109.52(19) . . ?
F7 C21 C22 108.79(19) . . ?
F7 C21 F6 107.50(18) . . ?
C23 C22 C21 114.15(19) . . ?
F8 C22 C21 107.83(18) . . ?
F8 C22 C23 108.46(18) . . ?
F9 C22 C21 108.51(19) . . ?
F9 C22 C23 110.10(18) . . ?
F9 C22 F8 107.57(18) . . ?
C22 C23 C18 114.90(18) . . ?
F10 C23 C18 109.74(18) . . ?
F10 C23 C22 107.32(17) . . ?
F11 C23 C18 111.92(17) . . ?
F11 C23 C22 105.86(18) . . ?
F11 C23 F10 106.67(17) . . ?
C25 C24 C18 117.8(2) . . ?
C29 C24 C18 127.4(2) . . ?
C29 C24 C25 114.5(2) . . ?
C26 C25 C24 123.1(2) . . ?
F12 C25 C24 121.9(2) . . ?
F12 C25 C26 115.0(2) . . ?
C27 C26 C25 120.2(2) . . ?
F13 C26 C25 119.8(2) . . ?
F13 C26 C27 120.1(2) . . ?
C28 C27 C26 118.8(2) . . ?
F14 C27 C26 120.8(2) . . ?
F14 C27 C28 120.4(2) . . ?
C29 C28 C27 120.8(2) . . ?
F15 C28 C27 119.6(2) . . ?
F15 C28 C29 119.6(2) . . ?
C28 C29 C24 122.7(2) . . ?
F16 C29 C24 122.6(2) . . ?
F16 C29 C28 114.7(2) . . ?
C35 C30 C31 105.31(17) . . ?
C36 C30 C31 109.96(17) . . ?
C36 C30 C35 115.24(18) . . ?
O2 C30 C31 108.34(17) . . ?
O2 C30 C35 106.30(17) . . ?
O2 C30 C36 111.30(17) . . ?
C32 C31 C30 115.10(18) . . ?
F25 C31 C30 111.43(18) . . ?
F25 C31 C32 106.49(19) . . ?
F26 C31 C30 109.71(18) . . ?
F26 C31 C32 106.98(18) . . ?
F26 C31 F25 106.70(18) . . ?
C33 C32 C31 113.50(19) . . ?
F23 C32 C31 108.27(18) . . ?
F23 C32 C33 108.76(19) . . ?
F24 C32 C31 109.76(19) . . ?
F24 C32 C33 109.12(19) . . ?
F24 C32 F23 107.23(19) . . ?
C34 C33 C32 112.18(19) . . ?
F21 C33 C32 108.5(2) . . ?
F21 C33 C34 109.3(2) . . ?
F22 C33 C32 109.7(2) . . ?
F22 C33 C34 109.4(2) . . ?
F22 C33 F21 107.81(18) . . ?
C35 C34 C33 112.19(19) . . ?
F19 C34 C33 108.65(19) . . ?
F19 C34 C35 112.36(19) . . ?
F20 C34 C33 108.39(19) . . ?
F20 C34 C35 107.33(19) . . ?
F20 C34 F19 107.75(19) . . ?
C34 C35 C30 113.50(18) . . ?
F17 C35 C30 109.58(17) . . ?
F17 C35 C34 107.95(18) . . ?
F18 C35 C30 113.46(18) . . ?
F18 C35 C34 103.80(17) . . ?
F18 C35 F17 108.22(18) . . ?
C37 C36 C30 127.1(2) . . ?
C41 C36 C30 118.4(2) . . ?
C41 C36 C37 114.2(2) . . ?
C38 C37 C36 123.1(2) . . ?
F31 C37 C36 122.9(2) . . ?
F31 C37 C38 114.0(2) . . ?
C39 C38 C37 120.6(2) . . ?
F30 C38 C37 119.3(2) . . ?
F30 C38 C39 120.1(2) . . ?
C40 C39 C38 118.7(2) . . ?
F29 C39 C38 120.1(2) . . ?
F29 C39 C40 121.2(2) . . ?
C41 C40 C39 120.3(2) . . ?
F28 C40 C39 120.2(2) . . ?
F28 C40 C41 119.5(2) . . ?
C40 C41 C36 123.1(2) . . ?
F27 C41 C36 121.6(2) . . ?
F27 C41 C40 115.3(2) . . ?
C46 C42 C43 106.06(17) . . ?
C47 C42 C43 115.09(18) . . ?
C47 C42 C46 109.49(17) . . ?
O3 C42 C43 106.01(17) . . ?
O3 C42 C46 108.39(17) . . ?
O3 C42 C47 111.47(17) . . ?
C53 C43 C42 113.35(18) . . ?
F40 C43 C42 109.86(17) . . ?
F40 C43 C53 108.45(18) . . ?
F41 C43 C42 113.16(17) . . ?
F41 C43 C53 103.50(17) . . ?
F41 C43 F40 108.19(17) . . ?
C53 C44 C45 113.17(18) . . ?
F36 C44 C45 108.48(19) . . ?
F36 C44 C53 109.2(2) . . ?
F37 C44 C45 109.4(2) . . ?
F37 C44 C53 109.07(19) . . ?
F37 C44 F36 107.41(18) . . ?
C46 C45 C44 114.08(19) . . ?
F34 C45 C44 108.61(19) . . ?
F34 C45 C46 109.36(18) . . ?
F35 C45 C44 108.51(19) . . ?
F35 C45 C46 108.52(18) . . ?
F35 C45 F34 107.58(18) . . ?
C45 C46 C42 114.79(18) . . ?
F32 C46 C42 112.11(18) . . ?
F32 C46 C45 105.90(18) . . ?
F33 C46 C42 109.73(18) . . ?
F33 C46 C45 107.12(17) . . ?
F33 C46 F32 106.75(17) . . ?
C48 C47 C42 118.18(19) . . ?
C52 C47 C42 127.0(2) . . ?
C52 C47 C48 114.6(2) . . ?
C49 C48 C47 122.9(2) . . ?
F46 C48 C47 121.93(19) . . ?
F46 C48 C49 115.1(2) . . ?
C50 C49 C48 120.2(2) . . ?
F45 C49 C48 119.6(2) . . ?
F45 C49 C50 120.2(2) . . ?
C51 C50 C49 118.9(2) . . ?
F44 C50 C49 120.9(2) . . ?
F44 C50 C51 120.2(2) . . ?
C52 C51 C50 120.3(2) . . ?
F43 C51 C50 120.2(2) . . ?
F43 C51 C52 119.5(2) . . ?
C51 C52 C47 123.0(2) . . ?
F42 C52 C47 123.11(19) . . ?
F42 C52 C51 113.9(2) . . ?
C44 C53 C43 111.53(18) . . ?
F38 C53 C43 107.81(18) . . ?
F38 C53 C44 108.21(18) . . ?
F39 C53 C43 112.37(18) . . ?
F39 C53 C44 109.36(19) . . ?
F39 C53 F38 107.37(18) . . ?
H54b C54 H54a 108.0 . . ?
Cl3 C54 H54a 109.36(15) . . ?
Cl3 C54 H54b 109.36(18) . . ?
Cl4 C54 H54a 109.36(14) . . ?
Cl4 C54 H54b 109.36(19) . . ?
Cl4 C54 Cl3 111.3(3) . . ?
H55b C55 H55a 108.0 . . ?
Cl1 C55 H55a 109.33(12) . . ?
Cl1 C55 H55b 109.33(11) . . ?
Cl2 C55 H55a 109.33(11) . . ?
Cl2 C55 H55b 109.33(11) . . ?
Cl2 C55 Cl1 111.48(17) . . ?
H56b C56 H56a 107.9 . . ?
Cl5 C56 H56a 109.19(17) . . ?
Cl5 C56 H56b 109.19(15) . . ?
Cl6 C56 H56a 109.19(15) . . ?
Cl6 C56 H56b 109.19(16) . . ?
Cl6 C56 Cl5 112.1(2) . . ?
C14 N1 C13 108.6(2) . . ?
C15 N1 C13 108.0(2) . . ?
C15 N1 C14 108.3(2) . . ?
B1 N1 C13 112.3(2) . . ?
B1 N1 C14 112.3(2) . . ?
B1 N1 C15 107.2(2) . . ?
Ag1 N2 C16 169.3(2) . . ?
Al1 O1 C18 137.29(14) . . ?
Al1 O2 C30 137.36(14) . . ?
Al1 O3 C42 137.10(14) . . ?
O2 Al1 O1 109.15(7) . . ?
O3 Al1 O1 109.27(7) . . ?
O3 Al1 O2 109.26(8) . . ?
F1 Al1 O1 109.88(7) . . ?
F1 Al1 O2 109.86(7) . . ?
F1 Al1 O3 109.41(7) . . ?
C7 P1 C1 102.97(11) . . ?
B1 P1 C1 112.73(12) . . ?
B1 P1 C7 98.83(12) . . ?
Ag1 P1 C1 113.49(8) . . ?
Ag1 P1 C7 108.85(8) . . ?
Ag1 P1 B1 117.70(9) . . ?
P1 B1 N1 116.47(19) . . ?
H1a B1 N1 107.0(16) . . ?
H1a B1 P1 103.0(15) . . ?
H1b B1 N1 106.9(17) . . ?
H1b B1 P1 110.7(17) . . ?
H1b B1 H1a 113(2) . . ?
P1 Ag1 N2 163.85(6) . . ?

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
C1 C2 C3 C4 1.6(3) . . . . ?
C1 C6 C5 C4 1.4(3) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C7 C12 C11 C10 0.3(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C13 N1 B1 P1 62.6(2) . . . . ?
C14 N1 B1 P1 -60.1(2) . . . . ?
C15 N1 B1 P1 -178.92(17) . . . . ?
C18 C19 C20 C21 -58.7(2) . . . . ?
C18 C19 C20 F4 -177.63(19) . . . . ?
C18 C19 C20 F5 64.08(19) . . . . ?
C18 C23 C22 C21 50.4(2) . . . . ?
C18 C23 C22 F8 170.61(19) . . . . ?
C18 C23 C22 F9 -71.9(2) . . . . ?
C18 C24 C25 C26 -175.4(2) . . . . ?
C18 C24 C25 F12 2.5(2) . . . . ?
C18 C24 C29 C28 174.4(2) . . . . ?
C18 C24 C29 F16 -4.1(3) . . . . ?
C19 C20 C21 C22 49.2(2) . . . . ?
C19 C20 C21 F6 -72.12(19) . . . . ?
C19 C20 C21 F7 170.26(18) . . . . ?
C20 C21 C22 C23 -45.7(2) . . . . ?
C20 C21 C22 F8 -166.24(19) . . . . ?
C20 C21 C22 F9 77.52(19) . . . . ?
C21 C22 C23 F10 -71.9(2) . . . . ?
C21 C22 C23 F11 174.41(19) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C24 C25 C26 F13 179.2(2) . . . . ?
C24 C29 C28 C27 0.0(3) . . . . ?
C24 C29 C28 F15 -179.2(2) . . . . ?
C25 C26 C27 C28 -0.0(3) . . . . ?
C25 C26 C27 F14 179.6(2) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C26 C27 C28 F15 178.9(2) . . . . ?
C27 C28 C29 F16 178.7(2) . . . . ?
C30 C31 C32 C33 52.0(2) . . . . ?
C30 C31 C32 F23 172.9(2) . . . . ?
C30 C31 C32 F24 -70.4(2) . . . . ?
C30 C35 C34 C33 -57.6(2) . . . . ?
C30 C35 C34 F19 65.13(19) . . . . ?
C30 C35 C34 F20 -176.60(19) . . . . ?
C30 C36 C37 C38 172.5(2) . . . . ?
C30 C36 C37 F31 -6.8(3) . . . . ?
C30 C36 C41 C40 -172.9(2) . . . . ?
C30 C36 C41 F27 4.2(2) . . . . ?
C31 C32 C33 C34 -46.8(2) . . . . ?
C31 C32 C33 F21 73.95(19) . . . . ?
C31 C32 C33 F22 -168.55(19) . . . . ?
C32 C33 C34 C35 49.6(2) . . . . ?
C32 C33 C34 F19 -75.28(19) . . . . ?
C32 C33 C34 F20 167.90(19) . . . . ?
C33 C34 C35 F17 -179.31(19) . . . . ?
C33 C34 C35 F18 66.0(2) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C36 C37 C38 F30 -179.8(2) . . . . ?
C36 C41 C40 C39 -0.4(3) . . . . ?
C36 C41 C40 F28 177.9(2) . . . . ?
C37 C38 C39 C40 0.5(3) . . . . ?
C37 C38 C39 F29 -178.5(2) . . . . ?
C38 C39 C40 C41 -0.2(3) . . . . ?
C38 C39 C40 F28 -178.5(2) . . . . ?
C39 C40 C41 F27 -177.7(2) . . . . ?
C42 C43 C53 C44 -57.9(2) . . . . ?
C42 C43 C53 F38 -176.55(19) . . . . ?
C42 C43 C53 F39 65.33(19) . . . . ?
C42 C46 C45 C44 49.5(2) . . . . ?
C42 C46 C45 F34 -72.31(19) . . . . ?
C42 C46 C45 F35 170.6(2) . . . . ?
C42 C47 C48 C49 -176.1(2) . . . . ?
C42 C47 C48 F46 2.3(2) . . . . ?
C42 C47 C52 C51 175.2(2) . . . . ?
C42 C47 C52 F42 -3.7(3) . . . . ?
C43 C53 C44 C45 48.7(2) . . . . ?
C43 C53 C44 F36 -72.21(18) . . . . ?
C43 C53 C44 F37 170.69(19) . . . . ?
C44 C45 C46 F32 173.8(2) . . . . ?
C44 C45 C46 F33 -72.6(2) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C47 C48 C49 F45 179.2(2) . . . . ?
C47 C52 C51 C50 0.6(3) . . . . ?
C47 C52 C51 F43 -179.3(2) . . . . ?
C48 C49 C50 C51 1.0(3) . . . . ?
C48 C49 C50 F44 -179.7(2) . . . . ?
C49 C50 C51 C52 -1.4(3) . . . . ?
C49 C50 C51 F43 178.5(2) . . . . ?
C50 C51 C52 F42 179.6(2) . . . . ?




_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cm429edrabs
_database_code_depnum_ccdc_archive 'CCDC 1994657'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H42 Ag B2 N2 P2, Al C36 F46 O3'
_chemical_formula_sum            'C66 H42 Ag Al B2 F46 N2 O3 P2'
_chemical_formula_weight         2003.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag1 C66 H42 N2 B2 P2 Al1 O3 F46'
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'
Al Al 0.2130 0.2455 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3066(2)
_cell_length_b                   17.6908(3)
_cell_length_c                   21.6344(3)
_cell_angle_alpha                66.0358(15)
_cell_angle_beta                 88.8395(14)
_cell_angle_gamma                73.5586(17)
_cell_volume                     3770.45(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19058
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      72.8370
_cell_measurement_theta_min      4.0780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.158
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.2068
_exptl_crystal_size_mid          0.1195
_exptl_crystal_size_min          0.0995
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27960
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.962
_diffrn_reflns_theta_min         4.101
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00   -2.00   0.5000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.6172  125.0000 -180.0000 192

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00  118.00   0.5000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.6172   37.0000  120.0000 222

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00  123.00   0.5000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.6172   77.0000  -30.0000 228

#__ type_ start__ end____ width___ exp.time_
  4 omega   31.00  128.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942  -61.0000   60.0000 194

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00  115.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942 -111.0000   30.0000 172

#__ type_ start__ end____ width___ exp.time_
  6 omega   74.00  110.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942 -111.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
  7 omega   16.00  158.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942    0.0000    0.0000 284

#__ type_ start__ end____ width___ exp.time_
  8 omega   28.00  114.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942 -111.0000 -150.0000 172

#__ type_ start__ end____ width___ exp.time_
  9 omega   28.00   67.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942  -30.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   27.00   61.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942  -30.0000   60.0000 68

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00  109.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942  -94.0000   60.0000 136

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00   56.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942 -111.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   28.00   69.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942  -30.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
 14 omega   32.00   66.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942  -30.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
 15 omega   27.00   64.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942  -30.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00  138.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942  -61.0000 -150.0000 210

#__ type_ start__ end____ width___ exp.time_
 17 omega -124.00  -79.00   0.5000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.6172  -99.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
 18 omega  -20.00   83.00   0.5000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.6172  -99.0000   30.0000 206

#__ type_ start__ end____ width___ exp.time_
 19 omega    7.00  118.00   0.5000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.6172   37.0000 -120.0000 222

#__ type_ start__ end____ width___ exp.time_
 20 omega   70.00   95.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1942   30.0000   90.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0422828000
_diffrn_orient_matrix_UB_12      0.0693340000
_diffrn_orient_matrix_UB_13      0.0113081000
_diffrn_orient_matrix_UB_21      0.1273179000
_diffrn_orient_matrix_UB_22      -0.0318098000
_diffrn_orient_matrix_UB_23      -0.0228977000
_diffrn_orient_matrix_UB_31      -0.0492189000
_diffrn_orient_matrix_UB_32      0.0645438000
_diffrn_orient_matrix_UB_33      -0.0741083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13677
_reflns_number_total             14497
_reflns_odcompleteness_completeness 99.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         14497
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+0.8628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1B-C10 \\sim P1A-C10 \\sim P1A-C4A \\sim P1B-C4B
 with sigma of 0.04
 C7B-C8B \\sim C8B-C9B \\sim C9B-C4B \\sim C4B-C5B \\sim C5B-C6B \\sim C6B-C7B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C2B \\sim N1B \\sim C3B \\sim C1B: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1.9A
C7B \\sim C8B \\sim C9B \\sim C4B \\sim C5B \\sim C6B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(B1B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(Ag1B)=Sof(P1B)=Sof(N1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(B1B)=
 Sof(H1BD)=Sof(H1BE)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=
 Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=1-FVAR(1)
 Sof(Ag1A)=Sof(P1A)=Sof(N1A)=Sof(C4A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C5A)=Sof(H5A)=Sof(B1A)=Sof(C9A)=
 Sof(H9A)=Sof(C7A)=Sof(H7A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C6A)=
 Sof(H6A)=Sof(C8A)=Sof(H8A)=Sof(H1AD)=Sof(H1AE)=FVAR(1)
 Fixed Uiso: H17A(0.095) H17B(0.095) H17C(0.095)
5.a Secondary CH2 refined with riding coordinates:
 B1B(H1BD,H1BE)
5.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C15(H15), C11(H11), C22(H22), C23(H23), C70(H70), C13(H13),
 C26(H26), C12(H12), C21(H21), C30(H30), C20(H20), C5A(H5A), C9A(H9A), C7A(H7A),
  C27(H27), C28(H28), C6A(H6A), C29(H29), C8A(H8A), C7B(H7B), C8B(H8B),
 C9B(H9B), C5B(H5B), C6B(H6B)
5.c Idealised Me refined as rotating group:
 C3A(H3AA,H3AB,H3AC), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC), C18(H18A,H18B,
 H18C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C1B(H1BA,H1BB,H1BC), C3B(H3BA,
 H3BB,H3BC), C2B(H2BA,H2BB,H2BC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1A Ag -0.07250(2) 1.38953(2) 0.69050(3) 0.02553(8) Uani 0.908(2) 1 d . . P A
1
P1A P -0.25859(6) 1.35588(5) 0.67904(5) 0.02029(14) Uani 0.908(2) 1 d D . P A 1
P2 P 0.10615(4) 1.43873(3) 0.68286(2) 0.02708(10) Uani 1 1 d . . . . .
Al1 Al 0.43898(5) 0.85271(3) 0.79897(2) 0.01812(9) Uani 1 1 d . . . . .
F46 F 0.59293(9) 0.82596(6) 0.81597(5) 0.0233(2) Uani 1 1 d . . . . .
F32 F 0.35797(10) 0.85919(7) 0.94663(5) 0.0258(2) Uani 1 1 d . . . . .
F24 F 0.36988(10) 1.04835(6) 0.66190(5) 0.0252(2) Uani 1 1 d . . . . .
F31 F 0.30861(10) 0.97995(7) 0.96054(5) 0.0266(2) Uani 1 1 d . . . . .
F23 F 0.17092(10) 0.98612(8) 0.67402(5) 0.0321(2) Uani 1 1 d . . . . .
F33 F 0.15200(10) 0.92725(7) 0.85358(5) 0.0291(2) Uani 1 1 d . . . . .
F17 F 0.44987(11) 0.91387(7) 0.54201(5) 0.0296(2) Uani 1 1 d . . . . .
F40 F 0.36720(11) 1.12173(7) 0.76236(5) 0.0310(2) Uani 1 1 d . . . . .
F9 F 0.35202(11) 0.57952(7) 0.84572(6) 0.0344(2) Uani 1 1 d . . . . .
F39 F 0.33118(11) 1.11846(7) 0.86227(5) 0.0299(2) Uani 1 1 d . . . . .
F25 F 0.37826(10) 1.05650(7) 0.55832(5) 0.0269(2) Uani 1 1 d . . . . .
F30 F 0.57918(11) 1.04888(7) 0.60274(5) 0.0287(2) Uani 1 1 d . . . . .
F26 F 0.61874(10) 0.74795(7) 0.72532(5) 0.0282(2) Uani 1 1 d . . . . .
F20 F 0.19805(11) 1.02327(8) 0.50398(5) 0.0351(3) Uani 1 1 d . . . . .
F45 F 0.55800(10) 1.01456(7) 0.75601(5) 0.0287(2) Uani 1 1 d . . . . .
F8 F 0.17152(11) 0.79570(7) 0.78842(6) 0.0326(2) Uani 1 1 d . . . . .
F10 F 0.38476(11) 0.69393(7) 0.76578(5) 0.0288(2) Uani 1 1 d . . . . .
F16 F 0.47168(11) 0.78917(7) 0.62606(6) 0.0323(2) Uani 1 1 d . . . . .
F41 F 0.52893(10) 0.90217(8) 0.99534(5) 0.0315(2) Uani 1 1 d . . . . .
F11 F 0.57863(11) 0.72001(8) 0.95106(5) 0.0321(2) Uani 1 1 d . . . . .
F37 F 0.15909(11) 1.09077(8) 0.74469(5) 0.0334(2) Uani 1 1 d . . . . .
F3 F 0.18344(11) 0.76538(8) 0.93567(6) 0.0347(2) Uani 1 1 d . . . . .
F29 F 0.81824(11) 1.01206(8) 0.62359(6) 0.0364(3) Uani 1 1 d . . . . .
F22 F 0.15329(11) 1.10391(8) 0.58299(6) 0.0382(3) Uani 1 1 d . . . . .
F7 F 0.14861(12) 0.68572(8) 0.77419(7) 0.0411(3) Uani 1 1 d . . . . .
F36 F 0.09025(11) 1.10082(8) 0.89902(6) 0.0360(3) Uani 1 1 d . . . . .
F42 F 0.76816(11) 0.86027(8) 1.01568(6) 0.0358(3) Uani 1 1 d . . . . .
F1 F 0.40337(12) 0.66088(9) 0.99574(5) 0.0396(3) Uani 1 1 d . . . . .
F34 F 0.11506(11) 0.93435(8) 0.95057(6) 0.0347(3) Uani 1 1 d . . . . .
F19 F 0.23669(11) 0.83017(8) 0.64717(5) 0.0343(3) Uani 1 1 d . . . . .
F18 F 0.25975(12) 0.85684(8) 0.54121(6) 0.0377(3) Uani 1 1 d . . . . .
O2 O 0.40116(11) 0.87199(8) 0.71470(5) 0.0199(2) Uani 1 1 d . . . . .
F15 F 0.56957(12) 0.54784(8) 0.83005(6) 0.0380(3) Uani 1 1 d . . . . .
O3 O 0.36861(11) 0.94792(8) 0.80912(6) 0.0208(2) Uani 1 1 d . . . . .
F2 F 0.38129(12) 0.55820(8) 0.97084(6) 0.0397(3) Uani 1 1 d . . . . .
O1 O 0.38475(11) 0.76932(8) 0.85528(6) 0.0215(2) Uani 1 1 d . . . . .
F35 F -0.00992(11) 1.07511(9) 0.82866(6) 0.0387(3) Uani 1 1 d . . . . .
F21 F 0.06746(11) 0.97418(10) 0.57266(6) 0.0422(3) Uani 1 1 d . . . . .
F38 F 0.12859(12) 1.19496(8) 0.77763(6) 0.0385(3) Uani 1 1 d . . . . .
F27 F 0.85792(12) 0.71619(8) 0.74498(7) 0.0424(3) Uani 1 1 d . . . . .
F44 F 0.79657(12) 0.97811(10) 0.78032(6) 0.0416(3) Uani 1 1 d . . . . .
F43 F 0.90914(11) 0.89784(10) 0.91042(7) 0.0451(3) Uani 1 1 d . . . . .
F4 F 0.17376(12) 0.63736(9) 1.00201(7) 0.0454(3) Uani 1 1 d . . . . .
F5 F 0.02326(12) 0.73028(10) 0.87500(8) 0.0492(3) Uani 1 1 d . . . . .
F12 F 0.81967(12) 0.65349(11) 0.97352(7) 0.0496(3) Uani 1 1 d . . . . .
F28 F 0.96448(11) 0.84677(10) 0.69354(7) 0.0468(3) Uani 1 1 d . . . . .
F6 F 0.14048(13) 0.59795(9) 0.90319(8) 0.0490(3) Uani 1 1 d . . . . .
F14 F 0.80925(12) 0.48642(9) 0.85280(7) 0.0469(3) Uani 1 1 d . . . . .
F13 F 0.94084(12) 0.53355(11) 0.92718(9) 0.0581(4) Uani 1 1 d . . . . .
C61 C 0.52409(17) 0.96464(11) 0.87356(8) 0.0226(3) Uani 1 1 d . . . . .
N1A N -0.16314(19) 1.24074(12) 0.60745(9) 0.0311(4) Uani 0.908(2) 1 d . . P A 1
C43 C 0.44010(16) 0.91308(11) 0.65285(8) 0.0190(3) Uani 1 1 d . . . . .
C46 C 0.18602(18) 0.97540(14) 0.56912(9) 0.0288(4) Uani 1 1 d . . . . .
C48 C 0.35521(17) 1.00930(11) 0.62204(8) 0.0218(3) Uani 1 1 d . . . . .
C54 C 0.64127(17) 0.96466(11) 0.63569(8) 0.0228(3) Uani 1 1 d . . . . .
C47 C 0.21505(17) 1.01826(12) 0.61413(9) 0.0266(4) Uani 1 1 d . . . . .
C55 C 0.38419(16) 0.98229(11) 0.85369(8) 0.0217(3) Uani 1 1 d . . . . .
C49 C 0.58184(16) 0.90042(11) 0.65885(8) 0.0207(3) Uani 1 1 d . . . . .
C42 C 0.62268(19) 0.57701(12) 0.86668(9) 0.0293(4) Uani 1 1 d . . . . .
C45 C 0.27248(19) 0.88311(13) 0.59084(9) 0.0282(4) Uani 1 1 d . . . . .
C44 C 0.41115(17) 0.87415(11) 0.60320(8) 0.0233(3) Uani 1 1 d . . . . .
C50 C 0.66165(17) 0.81612(12) 0.69606(9) 0.0242(3) Uani 1 1 d . . . . .
C37 C 0.55553(17) 0.63640(12) 0.89091(9) 0.0256(4) Uani 1 1 d . . . . .
C56 C 0.30924(17) 0.94540(12) 0.91460(8) 0.0236(3) Uani 1 1 d . . . . .
C60 C 0.31760(18) 1.08215(12) 0.81907(9) 0.0250(4) Uani 1 1 d . . . . .
C38 C 0.62803(18) 0.66118(13) 0.92679(9) 0.0285(4) Uani 1 1 d . . . . .
C53 C 0.76765(18) 0.94687(13) 0.64700(9) 0.0275(4) Uani 1 1 d . . . . .
N2 N 0.2004(2) 1.39033(13) 0.82816(9) 0.0463(5) Uani 1 1 d . . . . .
C10 C -0.38207(18) 1.45588(12) 0.65647(9) 0.0272(4) Uani 1 1 d D . . . .
C36 C 0.34185(18) 0.66434(12) 0.82655(9) 0.0271(4) Uani 1 1 d . . . . .
C66 C 0.60204(18) 0.98077(12) 0.82154(9) 0.0249(4) Uani 1 1 d . . . . .
C62 C 0.58689(17) 0.92408(12) 0.93916(9) 0.0240(3) Uani 1 1 d . . . . .
C25 C 0.18962(19) 1.40953(13) 0.61816(9) 0.0301(4) Uani 1 1 d . . . . .
C64 C 0.78666(18) 0.91998(14) 0.89859(10) 0.0306(4) Uani 1 1 d . . . . .
C63 C 0.71476(18) 0.90165(13) 0.95151(9) 0.0274(4) Uani 1 1 d . . . . .
C31 C 0.41323(16) 0.68115(11) 0.87863(8) 0.0233(3) Uani 1 1 d . . . . .
C59 C 0.17703(19) 1.10815(12) 0.79805(9) 0.0294(4) Uani 1 1 d . . . . .
C57 C 0.16964(18) 0.96556(13) 0.89321(9) 0.0268(4) Uani 1 1 d . . . . .
C51 C 0.78827(18) 0.79769(13) 0.70790(10) 0.0305(4) Uani 1 1 d . . . . .
C35 C 0.20003(18) 0.70929(13) 0.81702(10) 0.0309(4) Uani 1 1 d . . . . .
C52 C 0.84236(18) 0.86331(14) 0.68285(10) 0.0318(4) Uani 1 1 d . . . . .
C58 C 0.10403(18) 1.06326(14) 0.85513(10) 0.0308(4) Uani 1 1 d . . . . .
C65 C 0.72869(19) 0.96062(14) 0.83300(10) 0.0299(4) Uani 1 1 d . . . . .
C41 C 0.75068(19) 0.54306(14) 0.87815(10) 0.0350(4) Uani 1 1 d . . . . .
C19 C 0.0500(2) 1.55734(13) 0.64448(10) 0.0335(4) Uani 1 1 d . . . . .
C24 C 0.1229(2) 1.60685(14) 0.64848(11) 0.0369(4) Uani 1 1 d . . . . .
H24 H 0.205034 1.579123 0.670663 0.044 Uiso 1 1 calc R U . . .
C40 C 0.81757(19) 0.56758(15) 0.91497(11) 0.0393(5) Uani 1 1 d . . . . .
C39 C 0.75592(19) 0.62713(15) 0.93877(10) 0.0362(4) Uani 1 1 d . . . . .
C15 C -0.4839(2) 1.48017(16) 0.60988(12) 0.0425(5) Uani 1 1 d . . . . .
H15 H -0.492033 1.442113 0.590530 0.051 Uiso 1 1 calc R U . . .
C4A C -0.2948(2) 1.28347(18) 0.75965(12) 0.0251(5) Uani 0.908(2) 1 d D . P A 1
C33 C 0.21273(19) 0.68351(13) 0.94272(10) 0.0320(4) Uani 1 1 d . . . . .
C32 C 0.35558(18) 0.64545(12) 0.94736(9) 0.0294(4) Uani 1 1 d . . . . .
C11 C -0.3754(2) 1.51198(14) 0.68537(10) 0.0379(5) Uani 1 1 d . . . . .
H11 H -0.307646 1.495936 0.718044 0.045 Uiso 1 1 calc R U . . .
C22 C -0.0408(3) 1.73797(15) 0.58625(13) 0.0528(6) Uani 1 1 d . . . . .
H22 H -0.071866 1.799492 0.566462 0.063 Uiso 1 1 calc R U . . .
C23 C 0.0761(3) 1.69714(15) 0.62006(11) 0.0461(6) Uani 1 1 d . . . . .
H23 H 0.125633 1.730494 0.624204 0.055 Uiso 1 1 calc R U . . .
C70 C -0.5730(2) 1.55946(17) 0.59181(13) 0.0488(6) Uani 1 1 d . . . . .
H70 H -0.641461 1.575771 0.559530 0.059 Uiso 1 1 calc R U . . .
C34 C 0.14127(19) 0.68039(14) 0.88456(12) 0.0361(4) Uani 1 1 d . . . . .
C13 C -0.5642(2) 1.61529(15) 0.61976(13) 0.0449(5) Uani 1 1 d . . . . .
H13 H -0.625472 1.670049 0.606343 0.054 Uiso 1 1 calc R U . . .
C3A C -0.1370(3) 1.16329(16) 0.67315(12) 0.0457(7) Uani 0.908(2) 1 d . . P A 1
H3AA H -0.071763 1.115615 0.669557 0.068 Uiso 0.908(2) 1 calc R U P A 1
H3AB H -0.212524 1.146019 0.684430 0.068 Uiso 0.908(2) 1 calc R U P A 1
H3AC H -0.109464 1.176957 0.708962 0.068 Uiso 0.908(2) 1 calc R U P A 1
C1A C -0.1941(5) 1.2154(3) 0.5535(2) 0.0415(11) Uani 0.908(2) 1 d . . P A 1
H1AA H -0.268776 1.196651 0.562938 0.062 Uiso 0.908(2) 1 calc R U P A 1
H1AB H -0.124841 1.167701 0.552967 0.062 Uiso 0.908(2) 1 calc R U P A 1
H1AC H -0.209237 1.265219 0.509204 0.062 Uiso 0.908(2) 1 calc R U P A 1
C26 C 0.2528(3) 1.32304(17) 0.63490(12) 0.0527(7) Uani 1 1 d . . . . .
H26 H 0.251431 1.280572 0.679133 0.063 Uiso 1 1 calc R U . . .
C12 C -0.4664(3) 1.59127(15) 0.66712(13) 0.0468(6) Uani 1 1 d . . . . .
H12 H -0.460823 1.628846 0.687475 0.056 Uiso 1 1 calc R U . . .
C21 C -0.1131(3) 1.68966(18) 0.58103(19) 0.0700(9) Uani 1 1 d . . . . .
H21 H -0.193880 1.717928 0.557162 0.084 Uiso 1 1 calc R U . . .
C30 C 0.1928(3) 1.46858(17) 0.55354(12) 0.0563(7) Uani 1 1 d . . . . .
H30 H 0.149284 1.528197 0.540235 0.068 Uiso 1 1 calc R U . . .
C20 C -0.0685(3) 1.59976(17) 0.61045(16) 0.0593(7) Uani 1 1 d . . . . .
H20 H -0.119695 1.566921 0.607247 0.071 Uiso 1 1 calc R U . . .
C5A C -0.3985(3) 1.25554(18) 0.76219(13) 0.0411(6) Uani 0.908(2) 1 d . . P A 1
H5A H -0.451662 1.275316 0.721767 0.049 Uiso 0.908(2) 1 calc R U P A 1
B2 B 0.2414(2) 1.39313(17) 0.75606(12) 0.0369(5) Uani 1 1 d . . . . .
B1A B -0.2805(3) 1.31764(16) 0.60727(12) 0.0271(5) Uani 0.908(2) 1 d . . P A 1
C9A C -0.2199(3) 1.2545(2) 0.81860(12) 0.0484(7) Uani 0.908(2) 1 d . . P A 1
H9A H -0.149129 1.273649 0.817650 0.058 Uiso 0.908(2) 1 calc R U P A 1
C7A C -0.3489(3) 1.1700(2) 0.88162(16) 0.0591(9) Uani 0.908(2) 1 d . . P A 1
H7A H -0.367218 1.130958 0.923387 0.071 Uiso 0.908(2) 1 calc R U P A 1
C2A C -0.0492(3) 1.2689(2) 0.5916(2) 0.0560(8) Uani 0.908(2) 1 d . . P A 1
H2AA H 0.018317 1.221654 0.588892 0.084 Uiso 0.908(2) 1 calc R U P A 1
H2AB H -0.024949 1.283575 0.627514 0.084 Uiso 0.908(2) 1 calc R U P A 1
H2AC H -0.066151 1.319875 0.547894 0.084 Uiso 0.908(2) 1 calc R U P A 1
C27 C 0.3183(3) 1.2974(2) 0.58786(14) 0.0617(8) Uani 1 1 d . . . . .
H27 H 0.360848 1.237877 0.600125 0.074 Uiso 1 1 calc R U . . .
C18 C 0.1171(4) 1.33433(19) 0.85655(13) 0.0651(9) Uani 1 1 d . . . . .
H18A H 0.159098 1.275581 0.860678 0.098 Uiso 1 1 calc R U . . .
H18B H 0.040121 1.358746 0.825988 0.098 Uiso 1 1 calc R U . . .
H18C H 0.097848 1.332124 0.901504 0.098 Uiso 1 1 calc R U . . .
C28 C 0.3213(3) 1.3578(2) 0.52420(14) 0.0630(8) Uani 1 1 d . . . . .
H28 H 0.366587 1.340753 0.492155 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1359(3) 1.47669(18) 0.82431(14) 0.0624(8) Uani 1 1 d . . . . .
H16A H 0.056348 1.499902 0.796052 0.094 Uiso 1 1 calc R U . . .
H16B H 0.186940 1.515276 0.804129 0.094 Uiso 1 1 calc R U . . .
H16C H 0.121155 1.472739 0.870165 0.094 Uiso 1 1 calc R U . . .
C6A C -0.4249(3) 1.19900(19) 0.82332(15) 0.0517(7) Uani 0.908(2) 1 d . . P A 1
H6A H -0.496181 1.180322 0.824658 0.062 Uiso 0.908(2) 1 calc R U P A 1
C29 C 0.2591(4) 1.4421(2) 0.50724(14) 0.0794(12) Uani 1 1 d . . . . .
H29 H 0.260665 1.484104 0.462829 0.095 Uiso 1 1 calc R U . . .
C8A C -0.2462(3) 1.1971(3) 0.88001(16) 0.0722(12) Uani 0.908(2) 1 d . . P A 1
H8A H -0.193185 1.176929 0.920581 0.087 Uiso 0.908(2) 1 calc R U P A 1
C17 C 0.3167(4) 1.3539(3) 0.87507(16) 0.0944(14) Uani 1 1 d . . . . .
H17A H 0.373905 1.387622 0.854762 0.095 Uiso 1 1 calc R U . . .
H17B H 0.355604 1.293345 0.882759 0.095 Uiso 1 1 calc R U . . .
H17C H 0.297235 1.356796 0.918548 0.095 Uiso 1 1 calc R U . . .
H2A H 0.304(2) 1.4323(14) 0.7414(10) 0.023(5) Uiso 1 1 d . . . . .
H2B H 0.284(3) 1.3262(18) 0.7638(13) 0.044(7) Uiso 1 1 d . . . . .
Ag1B Ag -0.0530(3) 1.3745(2) 0.7199(3) 0.0368(7) Uani 0.092(2) 1 d . . P A 2
P1B P -0.2404(8) 1.3342(5) 0.7090(5) 0.0293(17) Uani 0.092(2) 1 d D . P A 2
N1B N -0.330(2) 1.2633(12) 0.8441(8) 0.032(3) Uani 0.092(2) 1 d . U P A 2
C1B C -0.398(2) 1.3532(15) 0.8363(10) 0.036(4) Uani 0.092(2) 1 d . U P A 2
H1BA H -0.482002 1.370670 0.813977 0.053 Uiso 0.092(2) 1 calc R U P A 2
H1BB H -0.353929 1.393563 0.808523 0.053 Uiso 0.092(2) 1 calc R U P A 2
H1BC H -0.402988 1.354180 0.881240 0.053 Uiso 0.092(2) 1 calc R U P A 2
H1AD H -0.362(3) 1.2942(18) 0.6142(13) 0.032(7) Uiso 0.908(2) 1 d . . P A 1
H1AE H -0.283(3) 1.3753(18) 0.5587(14) 0.037(7) Uiso 0.908(2) 1 d . . P A 1
C3B C -0.400(3) 1.2107(18) 0.8838(10) 0.038(5) Uani 0.092(2) 1 d . U P A 2
H3BA H -0.419357 1.222614 0.923895 0.057 Uiso 0.092(2) 1 calc R U P A 2
H3BB H -0.352691 1.149492 0.898302 0.057 Uiso 0.092(2) 1 calc R U P A 2
H3BC H -0.477522 1.223364 0.856748 0.057 Uiso 0.092(2) 1 calc R U P A 2
C2B C -0.221(3) 1.2379(19) 0.8804(12) 0.046(5) Uani 0.092(2) 1 d . U P A 2
H2BA H -0.178559 1.282513 0.860620 0.069 Uiso 0.092(2) 1 calc R U P A 2
H2BB H -0.168929 1.183358 0.879987 0.069 Uiso 0.092(2) 1 calc R U P A 2
H2BC H -0.233940 1.229223 0.927440 0.069 Uiso 0.092(2) 1 calc R U P A 2
B1B B -0.321(3) 1.2593(18) 0.7678(13) 0.017(6) Uani 0.092(2) 1 d . U P A 2
H1BD H -0.423527 1.277520 0.742263 0.020 Uiso 0.092(2) 1 calc R U P A 2
H1BE H -0.267868 1.187130 0.775697 0.020 Uiso 0.092(2) 1 calc R U P A 2
C7B C -0.164(4) 1.228(4) 0.541(3) 0.038(9) Uani 0.092(2) 1 d D U P A 2
H7B H -0.148692 1.208177 0.505501 0.046 Uiso 0.092(2) 1 calc R U P A 2
C8B C -0.262(2) 1.2134(17) 0.5802(13) 0.037(5) Uani 0.092(2) 1 d D U P A 2
H8B H -0.311022 1.180499 0.574695 0.045 Uiso 0.092(2) 1 calc R U P A 2
C9B C -0.285(2) 1.2495(15) 0.6283(11) 0.035(5) Uani 0.092(2) 1 d D U P A 2
H9B H -0.353896 1.242471 0.653709 0.041 Uiso 0.092(2) 1 calc R U P A 2
C4B C -0.213(2) 1.2946(12) 0.6404(10) 0.026(4) Uani 0.092(2) 1 d D U P A 2
C5B C -0.1138(18) 1.3054(13) 0.6026(9) 0.026(4) Uani 0.092(2) 1 d D U P A 2
H5B H -0.062925 1.336310 0.609695 0.031 Uiso 0.092(2) 1 calc R U P A 2
C6B C -0.088(2) 1.2714(14) 0.5548(12) 0.032(4) Uani 0.092(2) 1 d D U P A 2
H6B H -0.018112 1.277735 0.530581 0.038 Uiso 0.092(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1A P1A 2.3859(6) . ?
Ag1A P2 2.3937(5) . ?
P1A C10 1.801(2) . ?
P1A C4A 1.817(3) . ?
P1A B1A 1.973(2) . ?
P2 C25 1.837(2) . ?
P2 C19 1.829(2) . ?
P2 B2 1.965(2) . ?
P2 Ag1B 2.352(3) . ?
Al1 F46 1.6755(11) . ?
Al1 O2 1.7514(11) . ?
Al1 O3 1.7473(13) . ?
Al1 O1 1.7488(12) . ?
F32 C56 1.338(2) . ?
F24 C48 1.343(2) . ?
F31 C56 1.361(2) . ?
F23 C47 1.337(2) . ?
F33 C57 1.338(2) . ?
F17 C44 1.354(2) . ?
F40 C60 1.344(2) . ?
F9 C36 1.355(2) . ?
F39 C60 1.364(2) . ?
F25 C48 1.3562(19) . ?
F30 C54 1.336(2) . ?
F26 C50 1.338(2) . ?
F20 C46 1.345(2) . ?
F45 C66 1.337(2) . ?
F8 C35 1.336(2) . ?
F10 C36 1.340(2) . ?
F16 C44 1.342(2) . ?
F41 C62 1.336(2) . ?
F11 C38 1.332(2) . ?
F37 C59 1.342(2) . ?
F3 C33 1.335(2) . ?
F29 C53 1.342(2) . ?
F22 C47 1.352(2) . ?
F7 C35 1.358(2) . ?
F36 C58 1.347(2) . ?
F42 C63 1.336(2) . ?
F1 C32 1.342(2) . ?
F34 C57 1.353(2) . ?
F19 C45 1.339(2) . ?
F18 C45 1.356(2) . ?
O2 C43 1.371(2) . ?
F15 C42 1.335(2) . ?
O3 C55 1.369(2) . ?
F2 C32 1.357(2) . ?
O1 C31 1.369(2) . ?
F35 C58 1.346(2) . ?
F21 C46 1.347(2) . ?
F38 C59 1.355(2) . ?
F27 C51 1.336(2) . ?
F44 C65 1.340(2) . ?
F43 C64 1.328(2) . ?
F4 C33 1.355(2) . ?
F5 C34 1.341(2) . ?
F12 C39 1.341(3) . ?
F28 C52 1.332(2) . ?
F6 C34 1.349(2) . ?
F14 C41 1.341(3) . ?
F13 C40 1.336(2) . ?
C61 C55 1.557(2) . ?
C61 C66 1.402(3) . ?
C61 C62 1.399(2) . ?
N1A C3A 1.480(3) . ?
N1A C1A 1.488(5) . ?
N1A B1A 1.608(3) . ?
N1A C2A 1.494(4) . ?
C43 C48 1.563(2) . ?
C43 C49 1.555(2) . ?
C43 C44 1.574(2) . ?
C46 C47 1.544(3) . ?
C46 C45 1.528(3) . ?
C48 C47 1.553(3) . ?
C54 C49 1.397(2) . ?
C54 C53 1.378(3) . ?
C55 C56 1.565(2) . ?
C55 C60 1.563(2) . ?
C49 C50 1.407(3) . ?
C42 C37 1.391(3) . ?
C42 C41 1.385(3) . ?
C45 C44 1.548(3) . ?
C50 C51 1.380(3) . ?
C37 C38 1.404(3) . ?
C37 C31 1.553(2) . ?
C56 C57 1.552(3) . ?
C60 C59 1.546(3) . ?
C38 C39 1.384(3) . ?
C53 C52 1.374(3) . ?
N2 B2 1.603(3) . ?
N2 C18 1.502(3) . ?
N2 C16 1.464(3) . ?
N2 C17 1.489(4) . ?
C10 C15 1.393(3) . ?
C10 C11 1.389(3) . ?
C10 P1B 2.150(9) . ?
C36 C31 1.567(2) . ?
C36 C35 1.551(3) . ?
C66 C65 1.376(3) . ?
C62 C63 1.387(3) . ?
C25 C26 1.387(3) . ?
C25 C30 1.371(3) . ?
C64 C63 1.374(3) . ?
C64 C65 1.379(3) . ?
C31 C32 1.570(2) . ?
C59 C58 1.539(3) . ?
C57 C58 1.536(3) . ?
C51 C52 1.376(3) . ?
C35 C34 1.544(3) . ?
C41 C40 1.373(3) . ?
C19 C24 1.388(3) . ?
C19 C20 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.395(3) . ?
C40 C39 1.368(3) . ?
C15 H15 0.9500 . ?
C15 C70 1.380(3) . ?
C4A C5A 1.388(4) . ?
C4A C9A 1.369(4) . ?
C33 C32 1.552(3) . ?
C33 C34 1.537(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(4) . ?
C22 C21 1.374(4) . ?
C23 H23 0.9500 . ?
C70 H70 0.9500 . ?
C70 C13 1.376(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.371(4) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.394(4) . ?
C12 H12 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.388(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.392(4) . ?
C20 H20 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.384(3) . ?
B2 H2A 1.09(2) . ?
B2 H2B 1.09(3) . ?
B1A H1AD 1.10(3) . ?
B1A H1AE 1.12(3) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.394(4) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.364(5) . ?
C7A C8A 1.372(6) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.365(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.351(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6A H6A 0.9500 . ?
C29 H29 0.9500 . ?
C8A H8A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Ag1B P1B 2.462(9) . ?
P1B B1B 1.87(4) . ?
P1B C4B 1.868(17) . ?
N1B C1B 1.50(3) . ?
N1B C3B 1.41(3) . ?
N1B C2B 1.33(4) . ?
N1B B1B 1.68(3) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
B1B H1BD 1.1900 . ?
B1B H1BE 1.1900 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.40(2) . ?
C7B C6B 1.42(3) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.41(2) . ?
C9B H9B 0.9500 . ?
C9B C4B 1.38(2) . ?
C4B C5B 1.39(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.38(2) . ?
C6B H6B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1A Ag1A P2 170.72(3) . . ?
C10 P1A Ag1A 105.59(7) . . ?
C10 P1A C4A 103.85(10) . . ?
C10 P1A B1A 104.41(10) . . ?
C4A P1A Ag1A 112.48(10) . . ?
C4A P1A B1A 110.21(12) . . ?
B1A P1A Ag1A 118.75(8) . . ?
C25 P2 Ag1A 104.55(6) . . ?
C25 P2 B2 100.90(10) . . ?
C25 P2 Ag1B 113.58(12) . . ?
C19 P2 Ag1A 106.70(7) . . ?
C19 P2 C25 105.25(9) . . ?
C19 P2 B2 112.05(10) . . ?
C19 P2 Ag1B 113.08(11) . . ?
B2 P2 Ag1A 125.26(8) . . ?
B2 P2 Ag1B 111.25(18) . . ?
F46 Al1 O2 110.27(6) . . ?
F46 Al1 O3 109.02(6) . . ?
F46 Al1 O1 109.58(6) . . ?
O3 Al1 O2 108.20(6) . . ?
O3 Al1 O1 109.30(6) . . ?
O1 Al1 O2 110.43(6) . . ?
C43 O2 Al1 135.93(11) . . ?
C55 O3 Al1 136.73(11) . . ?
C31 O1 Al1 138.12(11) . . ?
C66 C61 C55 118.31(15) . . ?
C62 C61 C55 127.28(16) . . ?
C62 C61 C66 113.94(17) . . ?
C3A N1A C1A 107.9(2) . . ?
C3A N1A B1A 111.80(18) . . ?
C3A N1A C2A 109.4(2) . . ?
C1A N1A B1A 107.5(2) . . ?
C1A N1A C2A 108.0(3) . . ?
C2A N1A B1A 112.08(19) . . ?
O2 C43 C48 106.80(13) . . ?
O2 C43 C49 111.71(13) . . ?
O2 C43 C44 108.80(13) . . ?
C48 C43 C44 105.17(13) . . ?
C49 C43 C48 115.52(14) . . ?
C49 C43 C44 108.48(13) . . ?
F20 C46 F21 107.79(15) . . ?
F20 C46 C47 109.21(16) . . ?
F20 C46 C45 109.05(15) . . ?
F21 C46 C47 109.16(16) . . ?
F21 C46 C45 109.64(17) . . ?
C45 C46 C47 111.90(15) . . ?
F24 C48 F25 108.34(14) . . ?
F24 C48 C43 110.20(13) . . ?
F24 C48 C47 107.42(14) . . ?
F25 C48 C43 113.13(14) . . ?
F25 C48 C47 104.03(13) . . ?
C47 C48 C43 113.35(14) . . ?
F30 C54 C49 122.45(16) . . ?
F30 C54 C53 114.60(16) . . ?
C53 C54 C49 122.91(17) . . ?
F23 C47 F22 107.59(15) . . ?
F23 C47 C46 109.22(16) . . ?
F23 C47 C48 112.50(14) . . ?
F22 C47 C46 107.51(15) . . ?
F22 C47 C48 107.36(16) . . ?
C46 C47 C48 112.41(15) . . ?
O3 C55 C61 111.36(14) . . ?
O3 C55 C56 106.38(14) . . ?
O3 C55 C60 108.16(13) . . ?
C61 C55 C56 115.11(13) . . ?
C61 C55 C60 110.05(14) . . ?
C60 C55 C56 105.40(14) . . ?
C54 C49 C43 127.48(16) . . ?
C54 C49 C50 114.30(16) . . ?
C50 C49 C43 118.03(15) . . ?
F15 C42 C37 123.01(18) . . ?
F15 C42 C41 113.94(19) . . ?
C41 C42 C37 123.05(19) . . ?
F19 C45 F18 107.30(15) . . ?
F19 C45 C46 109.04(16) . . ?
F19 C45 C44 109.77(15) . . ?
F18 C45 C46 108.35(15) . . ?
F18 C45 C44 108.19(16) . . ?
C46 C45 C44 113.98(16) . . ?
F17 C44 C43 109.39(14) . . ?
F17 C44 C45 107.63(14) . . ?
F16 C44 F17 106.83(14) . . ?
F16 C44 C43 111.83(14) . . ?
F16 C44 C45 105.93(15) . . ?
C45 C44 C43 114.85(14) . . ?
F26 C50 C49 121.85(16) . . ?
F26 C50 C51 114.88(16) . . ?
C51 C50 C49 123.21(17) . . ?
C42 C37 C38 114.69(17) . . ?
C42 C37 C31 127.25(17) . . ?
C38 C37 C31 117.94(17) . . ?
F32 C56 F31 108.62(13) . . ?
F32 C56 C55 109.77(14) . . ?
F32 C56 C57 107.87(15) . . ?
F31 C56 C55 112.59(14) . . ?
F31 C56 C57 103.89(14) . . ?
C57 C56 C55 113.80(14) . . ?
F40 C60 F39 106.68(14) . . ?
F40 C60 C55 111.85(15) . . ?
F40 C60 C59 106.14(14) . . ?
F39 C60 C55 109.67(14) . . ?
F39 C60 C59 107.05(15) . . ?
C59 C60 C55 115.02(15) . . ?
F11 C38 C37 122.30(17) . . ?
F11 C38 C39 115.16(18) . . ?
C39 C38 C37 122.5(2) . . ?
F29 C53 C54 119.61(18) . . ?
F29 C53 C52 119.57(18) . . ?
C52 C53 C54 120.81(17) . . ?
C18 N2 B2 112.23(19) . . ?
C16 N2 B2 112.28(19) . . ?
C16 N2 C18 107.8(2) . . ?
C16 N2 C17 108.5(3) . . ?
C17 N2 B2 106.4(2) . . ?
C17 N2 C18 109.5(3) . . ?
C15 C10 P1A 122.37(15) . . ?
C15 C10 P1B 131.8(3) . . ?
C11 C10 P1A 119.29(16) . . ?
C11 C10 C15 118.3(2) . . ?
C11 C10 P1B 108.9(3) . . ?
F9 C36 C31 113.51(15) . . ?
F9 C36 C35 104.07(15) . . ?
F10 C36 F9 108.40(15) . . ?
F10 C36 C31 109.57(14) . . ?
F10 C36 C35 108.13(15) . . ?
C35 C36 C31 112.88(16) . . ?
F45 C66 C61 121.69(17) . . ?
F45 C66 C65 114.53(16) . . ?
C65 C66 C61 123.74(16) . . ?
F41 C62 C61 122.83(16) . . ?
F41 C62 C63 114.21(15) . . ?
C63 C62 C61 122.95(17) . . ?
C26 C25 P2 118.74(15) . . ?
C30 C25 P2 123.67(19) . . ?
C30 C25 C26 117.6(2) . . ?
F43 C64 C63 120.69(18) . . ?
F43 C64 C65 120.91(18) . . ?
C63 C64 C65 118.39(18) . . ?
F42 C63 C62 119.31(17) . . ?
F42 C63 C64 119.97(18) . . ?
C64 C63 C62 120.71(17) . . ?
O1 C31 C37 111.87(14) . . ?
O1 C31 C36 106.28(13) . . ?
O1 C31 C32 108.66(15) . . ?
C37 C31 C36 115.00(15) . . ?
C37 C31 C32 109.07(14) . . ?
C36 C31 C32 105.62(14) . . ?
F37 C59 F38 107.33(14) . . ?
F37 C59 C60 109.66(16) . . ?
F37 C59 C58 108.75(16) . . ?
F38 C59 C60 108.61(16) . . ?
F38 C59 C58 107.93(16) . . ?
C58 C59 C60 114.32(15) . . ?
F33 C57 F34 108.04(15) . . ?
F33 C57 C56 112.22(15) . . ?
F33 C57 C58 107.90(14) . . ?
F34 C57 C56 107.65(14) . . ?
F34 C57 C58 108.44(16) . . ?
C58 C57 C56 112.45(16) . . ?
F27 C51 C50 119.83(18) . . ?
F27 C51 C52 120.05(18) . . ?
C52 C51 C50 120.10(18) . . ?
F8 C35 F7 107.57(15) . . ?
F8 C35 C36 112.34(15) . . ?
F8 C35 C34 109.19(17) . . ?
F7 C35 C36 107.07(16) . . ?
F7 C35 C34 108.11(16) . . ?
C34 C35 C36 112.34(16) . . ?
F28 C52 C53 120.37(19) . . ?
F28 C52 C51 120.98(19) . . ?
C53 C52 C51 118.65(18) . . ?
F36 C58 C59 108.57(17) . . ?
F36 C58 C57 109.74(15) . . ?
F35 C58 F36 107.72(16) . . ?
F35 C58 C59 109.67(16) . . ?
F35 C58 C57 109.01(17) . . ?
C57 C58 C59 112.03(16) . . ?
F44 C65 C66 119.97(17) . . ?
F44 C65 C64 119.75(18) . . ?
C66 C65 C64 120.24(17) . . ?
F14 C41 C42 119.7(2) . . ?
F14 C41 C40 120.05(19) . . ?
C40 C41 C42 120.2(2) . . ?
C24 C19 P2 121.81(17) . . ?
C20 C19 P2 119.71(17) . . ?
C20 C19 C24 118.5(2) . . ?
C19 C24 H24 119.8 . . ?
C19 C24 C23 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
F13 C40 C41 120.2(2) . . ?
F13 C40 C39 120.9(2) . . ?
C39 C40 C41 118.91(19) . . ?
F12 C39 C38 119.5(2) . . ?
F12 C39 C40 119.91(19) . . ?
C40 C39 C38 120.6(2) . . ?
C10 C15 H15 120.0 . . ?
C70 C15 C10 120.1(2) . . ?
C70 C15 H15 120.0 . . ?
C5A C4A P1A 120.25(19) . . ?
C9A C4A P1A 121.0(2) . . ?
C9A C4A C5A 118.8(3) . . ?
F3 C33 F4 107.31(17) . . ?
F3 C33 C32 109.90(16) . . ?
F3 C33 C34 109.14(16) . . ?
F4 C33 C32 108.45(16) . . ?
F4 C33 C34 107.92(17) . . ?
C34 C33 C32 113.91(17) . . ?
F1 C32 F2 107.07(15) . . ?
F1 C32 C31 111.83(15) . . ?
F1 C32 C33 106.07(17) . . ?
F2 C32 C31 109.56(16) . . ?
F2 C32 C33 106.96(15) . . ?
C33 C32 C31 114.95(15) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23 119.8 . . ?
C15 C70 H70 119.4 . . ?
C13 C70 C15 121.1(2) . . ?
C13 C70 H70 119.4 . . ?
F5 C34 F6 107.84(17) . . ?
F5 C34 C35 109.47(18) . . ?
F5 C34 C33 109.84(19) . . ?
F6 C34 C35 108.51(18) . . ?
F6 C34 C33 108.11(18) . . ?
C33 C34 C35 112.94(16) . . ?
C70 C13 H13 120.3 . . ?
C12 C13 C70 119.5(2) . . ?
C12 C13 H13 120.3 . . ?
N1A C3A H3AA 109.5 . . ?
N1A C3A H3AB 109.5 . . ?
N1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C25 C30 H30 119.7 . . ?
C25 C30 C29 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.4(3) . . ?
C6A C5A H5A 119.8 . . ?
P2 B2 H2A 110.0(11) . . ?
P2 B2 H2B 104.6(14) . . ?
N2 B2 P2 115.91(17) . . ?
N2 B2 H2A 106.2(11) . . ?
N2 B2 H2B 106.5(14) . . ?
H2A B2 H2B 113.8(18) . . ?
P1A B1A H1AD 109.7(14) . . ?
P1A B1A H1AE 104.0(14) . . ?
N1A B1A P1A 113.05(16) . . ?
N1A B1A H1AD 107.8(15) . . ?
N1A B1A H1AE 105.6(15) . . ?
H1AD B1A H1AE 117(2) . . ?
C4A C9A H9A 119.6 . . ?
C4A C9A C8A 120.8(3) . . ?
C8A C9A H9A 119.6 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.1(3) . . ?
C8A C7A H7A 120.0 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A C5A 120.3(3) . . ?
C7A C6A H6A 119.8 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.3(2) . . ?
C28 C29 H29 119.4 . . ?
C9A C8A H8A 120.1 . . ?
C7A C8A C9A 119.7(3) . . ?
C7A C8A H8A 120.1 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 Ag1B P1B 157.0(3) . . ?
C10 P1B Ag1B 104.7(3) . . ?
B1B P1B C10 105.7(9) . . ?
B1B P1B Ag1B 135.4(9) . . ?
B1B P1B C4B 101.7(10) . . ?
C4B P1B C10 100.7(8) . . ?
C4B P1B Ag1B 103.9(7) . . ?
C1B N1B B1B 110.5(15) . . ?
C3B N1B C1B 105(2) . . ?
C3B N1B B1B 110(2) . . ?
C2B N1B C1B 108(2) . . ?
C2B N1B C3B 107(2) . . ?
C2B N1B B1B 115(2) . . ?
N1B C1B H1BA 109.5 . . ?
N1B C1B H1BB 109.5 . . ?
N1B C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N1B C3B H3BA 109.5 . . ?
N1B C3B H3BB 109.5 . . ?
N1B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
N1B C2B H2BA 109.5 . . ?
N1B C2B H2BB 109.5 . . ?
N1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
P1B B1B H1BD 109.0 . . ?
P1B B1B H1BE 109.0 . . ?
N1B B1B P1B 113.0(19) . . ?
N1B B1B H1BD 109.0 . . ?
N1B B1B H1BE 109.0 . . ?
H1BD B1B H1BE 107.8 . . ?
C8B C7B H7B 120.8 . . ?
C8B C7B C6B 118(3) . . ?
C6B C7B H7B 120.8 . . ?
C7B C8B H8B 121.1 . . ?
C7B C8B C9B 118(3) . . ?
C9B C8B H8B 121.1 . . ?
C8B C9B H9B 118.3 . . ?
C4B C9B C8B 123.4(19) . . ?
C4B C9B H9B 118.3 . . ?
C9B C4B P1B 121.9(14) . . ?
C9B C4B C5B 117.9(17) . . ?
C5B C4B P1B 120.1(14) . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B C4B 120.4(19) . . ?
C6B C5B H5B 119.8 . . ?
C7B C6B H6B 119.1 . . ?
C5B C6B C7B 122(3) . . ?
C5B C6B H6B 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1A P1A C10 C15 141.81(17) . . . . ?
Ag1A P1A C10 C11 -37.03(18) . . . . ?
Ag1A P1A C4A C5A -178.56(19) . . . . ?
Ag1A P1A C4A C9A 0.5(3) . . . . ?
Ag1A P2 C25 C26 -73.4(2) . . . . ?
Ag1A P2 C25 C30 106.3(2) . . . . ?
Ag1A P2 C19 C24 162.95(17) . . . . ?
Ag1A P2 C19 C20 -16.9(2) . . . . ?
P1A C10 C15 C70 -176.8(2) . . . . ?
P1A C10 C11 C12 177.40(19) . . . . ?
P1A C4A C5A C6A 178.7(2) . . . . ?
P1A C4A C9A C8A -178.3(3) . . . . ?
P2 C25 C26 C27 -179.6(2) . . . . ?
P2 C25 C30 C29 179.3(3) . . . . ?
P2 C19 C24 C23 -178.44(17) . . . . ?
P2 C19 C20 C21 179.9(3) . . . . ?
Al1 O2 C43 C48 -90.85(18) . . . . ?
Al1 O2 C43 C49 36.4(2) . . . . ?
Al1 O2 C43 C44 156.09(13) . . . . ?
Al1 O3 C55 C61 40.5(2) . . . . ?
Al1 O3 C55 C56 -85.67(19) . . . . ?
Al1 O3 C55 C60 161.52(13) . . . . ?
Al1 O1 C31 C37 39.5(2) . . . . ?
Al1 O1 C31 C36 -86.73(19) . . . . ?
Al1 O1 C31 C32 160.02(13) . . . . ?
F46 Al1 O2 C43 -41.45(17) . . . . ?
F46 Al1 O3 C55 -40.26(17) . . . . ?
F46 Al1 O1 C31 -49.58(17) . . . . ?
F32 C56 C57 F33 -57.58(18) . . . . ?
F32 C56 C57 F34 61.17(18) . . . . ?
F32 C56 C57 C58 -179.45(14) . . . . ?
F24 C48 C47 F23 -56.09(19) . . . . ?
F24 C48 C47 F22 62.09(17) . . . . ?
F24 C48 C47 C46 -179.88(14) . . . . ?
F31 C56 C57 F33 -172.75(14) . . . . ?
F31 C56 C57 F34 -53.99(18) . . . . ?
F31 C56 C57 C58 65.38(17) . . . . ?
F33 C57 C58 F36 163.48(15) . . . . ?
F33 C57 C58 F35 45.7(2) . . . . ?
F33 C57 C58 C59 -75.85(19) . . . . ?
F40 C60 C59 F37 52.93(19) . . . . ?
F40 C60 C59 F38 -64.08(18) . . . . ?
F40 C60 C59 C58 175.34(15) . . . . ?
F9 C36 C31 O1 -174.63(14) . . . . ?
F9 C36 C31 C37 61.0(2) . . . . ?
F9 C36 C31 C32 -59.3(2) . . . . ?
F9 C36 C35 F8 -170.87(15) . . . . ?
F9 C36 C35 F7 -52.99(19) . . . . ?
F9 C36 C35 C34 65.56(19) . . . . ?
F39 C60 C59 F37 166.58(14) . . . . ?
F39 C60 C59 F38 49.57(19) . . . . ?
F39 C60 C59 C58 -71.00(19) . . . . ?
F25 C48 C47 F23 -170.81(14) . . . . ?
F25 C48 C47 F22 -52.64(17) . . . . ?
F25 C48 C47 C46 65.39(18) . . . . ?
F30 C54 C49 C43 -1.4(3) . . . . ?
F30 C54 C49 C50 -176.24(15) . . . . ?
F30 C54 C53 F29 -1.8(2) . . . . ?
F30 C54 C53 C52 177.23(16) . . . . ?
F26 C50 C51 F27 1.4(3) . . . . ?
F26 C50 C51 C52 -177.20(17) . . . . ?
F20 C46 C47 F23 162.96(15) . . . . ?
F20 C46 C47 F22 46.5(2) . . . . ?
F20 C46 C47 C48 -71.4(2) . . . . ?
F20 C46 C45 F19 -162.67(14) . . . . ?
F20 C46 C45 F18 -46.2(2) . . . . ?
F20 C46 C45 C44 74.30(18) . . . . ?
F45 C66 C65 F44 2.3(3) . . . . ?
F45 C66 C65 C64 -175.64(17) . . . . ?
F8 C35 C34 F5 45.7(2) . . . . ?
F8 C35 C34 F6 163.17(15) . . . . ?
F8 C35 C34 C33 -77.0(2) . . . . ?
F10 C36 C31 O1 64.04(18) . . . . ?
F10 C36 C31 C37 -60.32(19) . . . . ?
F10 C36 C31 C32 179.37(14) . . . . ?
F10 C36 C35 F8 -55.7(2) . . . . ?
F10 C36 C35 F7 62.14(19) . . . . ?
F10 C36 C35 C34 -179.32(15) . . . . ?
F41 C62 C63 F42 1.2(3) . . . . ?
F41 C62 C63 C64 179.88(17) . . . . ?
F11 C38 C39 F12 0.9(3) . . . . ?
F11 C38 C39 C40 -178.52(17) . . . . ?
F37 C59 C58 F36 -161.42(15) . . . . ?
F37 C59 C58 F35 -44.0(2) . . . . ?
F37 C59 C58 C57 77.23(19) . . . . ?
F3 C33 C32 F1 51.32(19) . . . . ?
F3 C33 C32 F2 165.34(15) . . . . ?
F3 C33 C32 C31 -72.8(2) . . . . ?
F3 C33 C34 F5 -43.7(2) . . . . ?
F3 C33 C34 F6 -161.11(16) . . . . ?
F3 C33 C34 C35 78.8(2) . . . . ?
F29 C53 C52 F28 -1.0(3) . . . . ?
F29 C53 C52 C51 178.36(17) . . . . ?
F7 C35 C34 F5 -71.0(2) . . . . ?
F7 C35 C34 F6 46.4(2) . . . . ?
F7 C35 C34 C33 166.26(16) . . . . ?
F34 C57 C58 F36 46.7(2) . . . . ?
F34 C57 C58 F35 -71.07(18) . . . . ?
F34 C57 C58 C59 167.36(15) . . . . ?
F19 C45 C44 F17 167.30(14) . . . . ?
F19 C45 C44 F16 53.31(18) . . . . ?
F19 C45 C44 C43 -70.6(2) . . . . ?
F18 C45 C44 F17 50.51(19) . . . . ?
F18 C45 C44 F16 -63.48(18) . . . . ?
F18 C45 C44 C43 172.59(14) . . . . ?
O2 Al1 O3 C55 -160.21(15) . . . . ?
O2 Al1 O1 C31 72.09(17) . . . . ?
O2 C43 C48 F24 62.66(17) . . . . ?
O2 C43 C48 F25 -175.89(13) . . . . ?
O2 C43 C48 C47 -57.75(17) . . . . ?
O2 C43 C49 C54 -127.18(17) . . . . ?
O2 C43 C49 C50 47.5(2) . . . . ?
O2 C43 C44 F17 -179.64(14) . . . . ?
O2 C43 C44 F16 -61.50(19) . . . . ?
O2 C43 C44 C45 59.24(19) . . . . ?
F15 C42 C37 C38 -178.29(16) . . . . ?
F15 C42 C37 C31 -2.4(3) . . . . ?
F15 C42 C41 F14 0.2(3) . . . . ?
F15 C42 C41 C40 179.82(17) . . . . ?
O3 Al1 O2 C43 77.70(17) . . . . ?
O3 Al1 O1 C31 -168.99(15) . . . . ?
O3 C55 C56 F32 63.78(17) . . . . ?
O3 C55 C56 F31 -175.09(13) . . . . ?
O3 C55 C56 C57 -57.21(19) . . . . ?
O3 C55 C60 F40 -61.97(19) . . . . ?
O3 C55 C60 F39 179.89(14) . . . . ?
O3 C55 C60 C59 59.20(19) . . . . ?
O1 Al1 O2 C43 -162.71(15) . . . . ?
O1 Al1 O3 C55 79.49(17) . . . . ?
O1 C31 C32 F1 -62.33(19) . . . . ?
O1 C31 C32 F2 179.12(14) . . . . ?
O1 C31 C32 C33 58.7(2) . . . . ?
F21 C46 C47 F23 45.3(2) . . . . ?
F21 C46 C47 F22 -71.11(19) . . . . ?
F21 C46 C47 C48 170.95(15) . . . . ?
F21 C46 C45 F19 -44.87(19) . . . . ?
F21 C46 C45 F18 71.61(18) . . . . ?
F21 C46 C45 C44 -167.90(14) . . . . ?
F38 C59 C58 F36 -45.3(2) . . . . ?
F38 C59 C58 F35 72.18(19) . . . . ?
F38 C59 C58 C57 -166.63(15) . . . . ?
F27 C51 C52 F28 1.7(3) . . . . ?
F27 C51 C52 C53 -177.66(18) . . . . ?
F43 C64 C63 F42 -0.7(3) . . . . ?
F43 C64 C63 C62 -179.42(18) . . . . ?
F43 C64 C65 F44 0.0(3) . . . . ?
F43 C64 C65 C66 178.00(18) . . . . ?
F4 C33 C32 F1 -65.7(2) . . . . ?
F4 C33 C32 F2 48.3(2) . . . . ?
F4 C33 C32 C31 170.18(17) . . . . ?
F4 C33 C34 F5 72.6(2) . . . . ?
F4 C33 C34 F6 -44.8(2) . . . . ?
F4 C33 C34 C35 -164.86(17) . . . . ?
F14 C41 C40 F13 -1.7(3) . . . . ?
F14 C41 C40 C39 178.33(18) . . . . ?
F13 C40 C39 F12 1.5(3) . . . . ?
F13 C40 C39 C38 -179.05(19) . . . . ?
C61 C55 C56 F32 -60.06(18) . . . . ?
C61 C55 C56 F31 61.1(2) . . . . ?
C61 C55 C56 C57 178.95(15) . . . . ?
C61 C55 C60 F40 59.88(18) . . . . ?
C61 C55 C60 F39 -58.26(18) . . . . ?
C61 C55 C60 C59 -178.95(14) . . . . ?
C61 C66 C65 F44 179.89(17) . . . . ?
C61 C66 C65 C64 1.9(3) . . . . ?
C61 C62 C63 F42 -177.64(17) . . . . ?
C61 C62 C63 C64 1.1(3) . . . . ?
C43 C48 C47 F23 65.89(19) . . . . ?
C43 C48 C47 F22 -175.94(13) . . . . ?
C43 C48 C47 C46 -57.91(19) . . . . ?
C43 C49 C50 F26 0.5(2) . . . . ?
C43 C49 C50 C51 -176.45(16) . . . . ?
C46 C45 C44 F17 -70.08(18) . . . . ?
C46 C45 C44 F16 175.93(13) . . . . ?
C46 C45 C44 C43 52.0(2) . . . . ?
C48 C43 C49 C54 -4.8(2) . . . . ?
C48 C43 C49 C50 169.83(14) . . . . ?
C48 C43 C44 F17 66.24(17) . . . . ?
C48 C43 C44 F16 -175.63(14) . . . . ?
C48 C43 C44 C45 -54.88(18) . . . . ?
C54 C49 C50 F26 175.90(15) . . . . ?
C54 C49 C50 C51 -1.1(2) . . . . ?
C54 C53 C52 F28 -179.97(17) . . . . ?
C54 C53 C52 C51 -0.7(3) . . . . ?
C47 C46 C45 F19 76.40(19) . . . . ?
C47 C46 C45 F18 -167.13(15) . . . . ?
C47 C46 C45 C44 -46.6(2) . . . . ?
C55 C61 C66 F45 3.3(3) . . . . ?
C55 C61 C66 C65 -174.05(17) . . . . ?
C55 C61 C62 F41 -6.9(3) . . . . ?
C55 C61 C62 C63 171.79(17) . . . . ?
C55 C56 C57 F33 64.5(2) . . . . ?
C55 C56 C57 F34 -176.78(14) . . . . ?
C55 C56 C57 C58 -57.4(2) . . . . ?
C55 C60 C59 F37 -71.30(19) . . . . ?
C55 C60 C59 F38 171.69(14) . . . . ?
C55 C60 C59 C58 51.1(2) . . . . ?
C49 C43 C48 F24 -62.26(18) . . . . ?
C49 C43 C48 F25 59.19(18) . . . . ?
C49 C43 C48 C47 177.33(13) . . . . ?
C49 C43 C44 F17 -57.91(18) . . . . ?
C49 C43 C44 F16 60.23(18) . . . . ?
C49 C43 C44 C45 -179.03(14) . . . . ?
C49 C54 C53 F29 -179.55(15) . . . . ?
C49 C54 C53 C52 -0.5(3) . . . . ?
C49 C50 C51 F27 178.56(16) . . . . ?
C49 C50 C51 C52 0.0(3) . . . . ?
C42 C37 C38 F11 177.33(15) . . . . ?
C42 C37 C38 C39 -1.8(3) . . . . ?
C42 C37 C31 O1 -128.67(18) . . . . ?
C42 C37 C31 C36 -7.3(2) . . . . ?
C42 C37 C31 C32 111.1(2) . . . . ?
C42 C41 C40 F13 178.69(18) . . . . ?
C42 C41 C40 C39 -1.3(3) . . . . ?
C45 C46 C47 F23 -76.20(19) . . . . ?
C45 C46 C47 F22 167.34(15) . . . . ?
C45 C46 C47 C48 49.4(2) . . . . ?
C44 C43 C48 F24 178.17(13) . . . . ?
C44 C43 C48 F25 -60.38(18) . . . . ?
C44 C43 C48 C47 57.76(17) . . . . ?
C44 C43 C49 C54 112.89(18) . . . . ?
C44 C43 C49 C50 -72.43(18) . . . . ?
C50 C51 C52 F28 -179.77(18) . . . . ?
C50 C51 C52 C53 0.9(3) . . . . ?
C37 C42 C41 F14 -179.58(17) . . . . ?
C37 C42 C41 C40 0.0(3) . . . . ?
C37 C38 C39 F12 -179.89(17) . . . . ?
C37 C38 C39 C40 0.7(3) . . . . ?
C37 C31 C32 F1 59.9(2) . . . . ?
C37 C31 C32 F2 -58.69(19) . . . . ?
C37 C31 C32 C33 -179.13(16) . . . . ?
C56 C55 C60 F40 -175.43(13) . . . . ?
C56 C55 C60 F39 66.43(18) . . . . ?
C56 C55 C60 C59 -54.26(18) . . . . ?
C56 C57 C58 F36 -72.2(2) . . . . ?
C56 C57 C58 F35 170.01(14) . . . . ?
C56 C57 C58 C59 48.4(2) . . . . ?
C60 C55 C56 F32 178.48(13) . . . . ?
C60 C55 C56 F31 -60.39(18) . . . . ?
C60 C55 C56 C57 57.49(18) . . . . ?
C60 C59 C58 F36 75.7(2) . . . . ?
C60 C59 C58 F35 -166.87(15) . . . . ?
C60 C59 C58 C57 -45.7(2) . . . . ?
C38 C37 C31 O1 47.1(2) . . . . ?
C38 C37 C31 C36 168.44(15) . . . . ?
C38 C37 C31 C32 -73.16(19) . . . . ?
C53 C54 C49 C43 176.20(16) . . . . ?
C53 C54 C49 C50 1.4(2) . . . . ?
C10 P1A C4A C5A 67.8(2) . . . . ?
C10 P1A C4A C9A -113.2(2) . . . . ?
C10 C15 C70 C13 -0.9(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C10 P1B B1B N1B -88.6(16) . . . . ?
C10 P1B C4B C9B -85(2) . . . . ?
C10 P1B C4B C5B 98.8(18) . . . . ?
C36 C31 C32 F1 -176.02(15) . . . . ?
C36 C31 C32 F2 65.44(18) . . . . ?
C36 C31 C32 C33 -55.0(2) . . . . ?
C36 C35 C34 F5 171.04(16) . . . . ?
C36 C35 C34 F6 -71.5(2) . . . . ?
C36 C35 C34 C33 48.3(2) . . . . ?
C66 C61 C55 O3 46.9(2) . . . . ?
C66 C61 C55 C56 168.09(15) . . . . ?
C66 C61 C55 C60 -73.02(19) . . . . ?
C66 C61 C62 F41 -178.93(16) . . . . ?
C66 C61 C62 C63 -0.2(3) . . . . ?
C62 C61 C55 O3 -124.76(18) . . . . ?
C62 C61 C55 C56 -3.6(3) . . . . ?
C62 C61 C55 C60 115.30(19) . . . . ?
C62 C61 C66 F45 176.11(16) . . . . ?
C62 C61 C66 C65 -1.3(3) . . . . ?
C25 P2 C19 C24 -86.3(2) . . . . ?
C25 P2 C19 C20 93.8(2) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C25 C30 C29 C28 0.5(6) . . . . ?
C63 C64 C65 F44 -178.95(18) . . . . ?
C63 C64 C65 C66 -1.0(3) . . . . ?
C31 C37 C38 F11 1.1(2) . . . . ?
C31 C37 C38 C39 -178.11(16) . . . . ?
C31 C36 C35 F8 65.6(2) . . . . ?
C31 C36 C35 F7 -176.49(14) . . . . ?
C31 C36 C35 C34 -57.9(2) . . . . ?
C35 C36 C31 O1 -56.51(18) . . . . ?
C35 C36 C31 C37 179.12(14) . . . . ?
C35 C36 C31 C32 58.81(19) . . . . ?
C65 C64 C63 F42 178.24(18) . . . . ?
C65 C64 C63 C62 -0.4(3) . . . . ?
C41 C42 C37 C38 1.5(3) . . . . ?
C41 C42 C37 C31 177.34(17) . . . . ?
C41 C40 C39 F12 -178.48(18) . . . . ?
C41 C40 C39 C38 0.9(3) . . . . ?
C19 P2 C25 C26 174.4(2) . . . . ?
C19 P2 C25 C30 -6.0(2) . . . . ?
C19 C24 C23 C22 -1.9(4) . . . . ?
C24 C19 C20 C21 0.1(5) . . . . ?
C15 C10 C11 C12 -1.5(3) . . . . ?
C15 C70 C13 C12 -1.0(4) . . . . ?
C4A P1A C10 C15 -99.7(2) . . . . ?
C4A P1A C10 C11 81.49(19) . . . . ?
C4A C5A C6A C7A -0.2(5) . . . . ?
C4A C9A C8A C7A -0.6(7) . . . . ?
C32 C33 C34 F5 -166.90(16) . . . . ?
C32 C33 C34 F6 75.7(2) . . . . ?
C32 C33 C34 C35 -44.4(2) . . . . ?
C11 C10 C15 C70 2.1(3) . . . . ?
C22 C21 C20 C19 -1.1(6) . . . . ?
C23 C22 C21 C20 0.7(5) . . . . ?
C70 C13 C12 C11 1.6(4) . . . . ?
C34 C33 C32 F1 174.12(15) . . . . ?
C34 C33 C32 F2 -71.85(19) . . . . ?
C34 C33 C32 C31 50.0(2) . . . . ?
C3A N1A B1A P1A 59.1(2) . . . . ?
C1A N1A B1A P1A 177.3(2) . . . . ?
C26 C25 C30 C29 -1.1(4) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C30 C25 C26 C27 0.7(4) . . . . ?
C20 C19 C24 C23 1.4(4) . . . . ?
C5A C4A C9A C8A 0.8(5) . . . . ?
B2 P2 C25 C26 57.7(2) . . . . ?
B2 P2 C25 C30 -122.6(2) . . . . ?
B2 P2 C19 C24 22.4(2) . . . . ?
B2 P2 C19 C20 -157.4(2) . . . . ?
B1A P1A C10 C15 15.8(2) . . . . ?
B1A P1A C10 C11 -162.99(17) . . . . ?
B1A P1A C4A C5A -43.6(2) . . . . ?
B1A P1A C4A C9A 135.5(2) . . . . ?
C9A C4A C5A C6A -0.3(4) . . . . ?
C2A N1A B1A P1A -64.1(3) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C18 N2 B2 P2 60.2(3) . . . . ?
C16 N2 B2 P2 -61.4(3) . . . . ?
C6A C7A C8A C9A 0.1(7) . . . . ?
C8A C7A C6A C5A 0.3(6) . . . . ?
C17 N2 B2 P2 180.0(2) . . . . ?
Ag1B P2 C25 C26 -61.4(3) . . . . ?
Ag1B P2 C25 C30 118.2(3) . . . . ?
Ag1B P2 C19 C24 149.1(2) . . . . ?
Ag1B P2 C19 C20 -30.7(3) . . . . ?
Ag1B P1B B1B N1B 43(2) . . . . ?
Ag1B P1B C4B C9B 166.6(19) . . . . ?
Ag1B P1B C4B C5B -9.4(19) . . . . ?
P1B C10 C15 C70 169.4(3) . . . . ?
P1B C10 C11 C12 -171.5(3) . . . . ?
P1B C4B C5B C6B 175.9(17) . . . . ?
C1B N1B B1B P1B 59(2) . . . . ?
C3B N1B B1B P1B 175.3(19) . . . . ?
C2B N1B B1B P1B -63(3) . . . . ?
B1B P1B C4B C9B 23(2) . . . . ?
B1B P1B C4B C5B -152.6(19) . . . . ?
C7B C8B C9B C4B -3(5) . . . . ?
C8B C7B C6B C5B -4(7) . . . . ?
C8B C9B C4B P1B -175(2) . . . . ?
C8B C9B C4B C5B 1(4) . . . . ?
C9B C4B C5B C6B 0(3) . . . . ?
C4B P1B B1B N1B 166.7(16) . . . . ?
C4B C5B C6B C7B 2(4) . . . . ?
C6B C7B C8B C9B 5(6) . . . . ?

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
-1 -2 11 0.0466 -1.0000 -2.0000 11.0000 -0.0566 -0.3156 -0.8951
0 2 -11 0.0586 0.0000 2.0000 -11.0000 0.0143 0.1883 0.9443
7 -1 -2 0.0891 7.0000 -1.0000 -2.0000 0.2040 0.9688 -0.2609
-7 1 2 0.0891 -7.0000 1.0000 2.0000 -0.2040 -0.9688 0.2609
-3 -11 -9 0.0640 -3.0000 -11.0000 -9.0000 -0.9913 0.1740 0.1047
3 11 9 0.0520 3.0000 11.0000 9.0000 0.9913 -0.1740 -0.1047
-1 -10 0 0.0620 -1.0000 -10.0000 -0.0000 -0.7356 0.1908 -0.5962
1 10 0 0.0620 1.0000 10.0000 0.0000 0.7356 -0.1908 0.5962
1 -4 9 0.0579 1.0000 -4.0000 9.0000 -0.1333 0.0485 -0.9744
3 6 13 0.0557 3.0000 6.0000 13.0000 0.6899 -0.1066 -0.7238
0 10 10 0.0312 0.0000 10.0000 10.0000 0.8064 -0.5471 -0.0956
0 -9 -12 0.0627 -0.0000 -9.0000 -12.0000 -0.7597 0.5611 0.3084
1 -10 -4 0.0676 1.0000 -10.0000 -4.0000 -0.6963 0.5370 -0.3982
7 5 3 0.0898 7.0000 5.0000 3.0000 0.6766 0.6635 -0.2441
0 11 5 0.0415 0.0000 11.0000 5.0000 0.8192 -0.4644 0.3394

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hulk218
_database_code_depnum_ccdc_archive 'CCDC 1994658'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al C36 F46 O3, C45 H63 Ag B3 N3 P3, 1[CH2Cl2]'
_chemical_formula_sum            'C82 H65 Ag Al B3 Cl2 F46 N3 O3 P3'
_chemical_formula_weight         2345.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         
'Ag (C15 H21 B P N )3 Al O3 C36 F46 (C H2 Cl2)0.45'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.41518(14)
_cell_length_b                   19.8618(3)
_cell_length_c                   42.3218(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.4893(11)
_cell_angle_gamma                90
_cell_volume                     9595.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50885
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.5160
_cell_measurement_theta_min      3.5440
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.37b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -25 27 0.0198
-1 25 -27 0.0499
-2 27 16 0.0550
-1 26 21 0.0418
1 -26 -20 0.0219
1 -27 -14 0.0171
1 1 -60 0.0628
-1 -1 60 0.0529
-14 -10 -19 0.2420
-3 -2 58 0.0631
15 11 5 0.2773
-15 3 18 0.2487

_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.072
loop_
_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
0.5546 -24.9533 26.9234 0.2123 0.8891 0.4055
-0.9040 24.9382 -26.8463 -0.2143 -0.8975 -0.3855
-2.2174 26.7612 15.5109 -0.8104 -0.5581 -0.1780
-1.2532 26.1842 20.6113 -0.8600 -0.4674 -0.2049
0.8099 -26.3274 -20.0625 0.8543 0.4643 0.2336
0.6492 -27.2222 -13.6838 0.7909 0.5449 0.2785
0.6897 0.5832 -59.6356 0.7641 -0.5859 -0.2698
-0.9653 -0.7839 59.5816 -0.7600 0.5828 0.2877
-13.9915 -9.9861 -19.0043 0.4163 -0.3250 0.8429
-3.0079 -1.9850 57.9654 -0.7200 0.5406 0.4116
14.7779 10.7591 5.2350 -0.2518 0.1912 -0.9487
-14.9946 3.0165 17.9602 -0.3593 -0.3028 0.8626

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            146206
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.154
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9851
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  98.00   0.50   20.00    --   20.57 178.00-150.00  110
  2  ω     69.00  98.00   0.50   20.00    --   20.57 178.00 -30.00   58
  3  ω    -46.00  64.00   0.50   20.00    --   20.57 -19.00-150.00  220
  4  ω    -27.00  61.00   0.50   20.00    --   20.57 -93.00 171.00  176
  5  ω    -99.00 -34.00   0.50   20.00    --  -20.73 178.00 -90.00  130
  6  ω    -93.00   7.00   0.50   20.00    --  -20.73 -38.00   0.00  200
  7  ω    -90.00   1.00   0.50   20.00    --  -20.73 -57.00 150.00  182
  8  ω    -93.00   7.00   0.50   20.00    --  -20.73 -38.00-150.00  200
  9  ω    -92.00  11.00   0.50   20.00    --  -20.73 -77.00 -60.00  206
 10  ω    -61.00 -26.00   0.50   20.00    --  -20.73  93.00 -76.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0038955000
_diffrn_orient_matrix_UB_12      -0.0224338000
_diffrn_orient_matrix_UB_13      -0.0129873000
_diffrn_orient_matrix_UB_21      0.0271534000
_diffrn_orient_matrix_UB_22      -0.0243447000
_diffrn_orient_matrix_UB_23      0.0099014000
_diffrn_orient_matrix_UB_31      -0.0557387000
_diffrn_orient_matrix_UB_32      -0.0134430000
_diffrn_orient_matrix_UB_33      0.0037485000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15636
_reflns_number_total             21220
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         21220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.64156(5) 0.34151(3) 0.19837(2) 0.01406(12) Uani 1 1 d . . . . .
F1 F 0.50211(9) 0.34198(5) 0.18563(3) 0.0173(2) Uani 1 1 d . . . . .
F2 F 0.72917(9) 0.50044(5) 0.18469(3) 0.0197(2) Uani 1 1 d . . . . .
F3 F 0.71078(10) 0.57974(5) 0.22015(3) 0.0245(3) Uani 1 1 d . . . . .
F4 F 0.88770(9) 0.43662(6) 0.22356(3) 0.0246(3) Uani 1 1 d . . . . .
F5 F 0.92566(10) 0.54216(6) 0.21589(3) 0.0288(3) Uani 1 1 d . . . . .
F6 F 0.95902(10) 0.48786(7) 0.27684(3) 0.0322(3) Uani 1 1 d . . . . .
F7 F 0.85149(11) 0.57758(6) 0.27131(3) 0.0327(3) Uani 1 1 d . . . . .
F8 F 0.77945(10) 0.41074(6) 0.28594(3) 0.0247(3) Uani 1 1 d . . . . .
F9 F 0.75086(11) 0.50218(6) 0.31286(3) 0.0308(3) Uani 1 1 d . . . . .
F10 F 0.55874(10) 0.44789(6) 0.28411(3) 0.0268(3) Uani 1 1 d . . . . .
F11 F 0.60159(10) 0.55120(6) 0.27199(3) 0.0277(3) Uani 1 1 d . . . . .
F12 F 0.53770(10) 0.57774(6) 0.18595(3) 0.0260(3) Uani 1 1 d . . . . .
F13 F 0.32503(10) 0.58015(6) 0.16338(3) 0.0294(3) Uani 1 1 d . . . . .
F14 F 0.16234(10) 0.48835(6) 0.18129(3) 0.0326(3) Uani 1 1 d . . . . .
F15 F 0.22467(10) 0.38987(6) 0.22302(3) 0.0305(3) Uani 1 1 d . . . . .
F16 F 0.43776(9) 0.38243(6) 0.24570(3) 0.0217(3) Uani 1 1 d . . . . .
F17 F 0.65403(10) 0.12484(6) 0.19900(3) 0.0272(3) Uani 1 1 d . . . . .
F18 F 0.63074(10) 0.10115(6) 0.24845(3) 0.0271(3) Uani 1 1 d . . . . .
F19 F 0.86513(10) 0.17221(6) 0.20806(3) 0.0269(3) Uani 1 1 d . . . . .
F20 F 0.84313(11) 0.07594(6) 0.23139(3) 0.0330(3) Uani 1 1 d . . . . .
F21 F 0.97713(10) 0.17853(6) 0.26179(3) 0.0302(3) Uani 1 1 d . . . . .
F22 F 0.83675(10) 0.12767(6) 0.28665(3) 0.0298(3) Uani 1 1 d . . . . .
F23 F 0.85286(9) 0.28793(6) 0.25349(3) 0.0232(3) Uani 1 1 d . . . . .
F24 F 0.83260(10) 0.25435(6) 0.30180(3) 0.0296(3) Uani 1 1 d . . . . .
F25 F 0.62862(10) 0.29993(6) 0.27579(3) 0.0223(3) Uani 1 1 d . . . . .
F26 F 0.63578(10) 0.19505(6) 0.29138(3) 0.0243(3) Uani 1 1 d . . . . .
F27 F 0.43340(10) 0.23105(6) 0.28439(3) 0.0307(3) Uani 1 1 d . . . . .
F28 F 0.21159(11) 0.23587(7) 0.27112(3) 0.0415(4) Uani 1 1 d . . . . .
F29 F 0.13144(10) 0.22411(8) 0.21050(4) 0.0459(4) Uani 1 1 d . . . . .
F30 F 0.28770(11) 0.20697(7) 0.16313(3) 0.0410(4) Uani 1 1 d . . . . .
F31 F 0.51250(10) 0.20377(6) 0.17456(3) 0.0252(3) Uani 1 1 d . . . . .
F32 F 0.75037(10) 0.22261(5) 0.15168(3) 0.0231(3) Uani 1 1 d . . . . .
F33 F 0.83776(10) 0.24627(6) 0.10738(3) 0.0263(3) Uani 1 1 d . . . . .
F34 F 0.92430(10) 0.29375(6) 0.18375(3) 0.0235(3) Uani 1 1 d . . . . .
F35 F 0.98906(10) 0.21835(6) 0.15133(3) 0.0308(3) Uani 1 1 d . . . . .
F36 F 1.10542(10) 0.34346(7) 0.15454(3) 0.0341(3) Uani 1 1 d . . . . .
F37 F 1.04401(10) 0.30699(7) 0.10890(3) 0.0360(3) Uani 1 1 d . . . . .
F38 F 0.93818(10) 0.43252(6) 0.15821(3) 0.0266(3) Uani 1 1 d . . . . .
F39 F 1.00609(11) 0.43535(7) 0.11052(3) 0.0374(3) Uani 1 1 d . . . . .
F40 F 0.76854(10) 0.45037(6) 0.11683(3) 0.0266(3) Uani 1 1 d . . . . .
F41 F 0.82786(11) 0.36886(7) 0.08678(3) 0.0306(3) Uani 1 1 d . . . . .
F42 F 0.57058(10) 0.44112(6) 0.14195(3) 0.0243(3) Uani 1 1 d . . . . .
F43 F 0.35210(11) 0.43639(7) 0.12338(3) 0.0377(3) Uani 1 1 d . . . . .
F44 F 0.26670(11) 0.32792(8) 0.09189(3) 0.0466(4) Uani 1 1 d . . . . .
F45 F 0.41256(12) 0.22381(7) 0.07800(4) 0.0470(4) Uani 1 1 d . . . . .
F46 F 0.63215(11) 0.22524(6) 0.09547(3) 0.0347(3) Uani 1 1 d . . . . .
O1 O 0.66179(11) 0.40302(6) 0.22725(3) 0.0154(3) Uani 1 1 d . . . . .
O2 O 0.67483(11) 0.26276(6) 0.21423(3) 0.0160(3) Uani 1 1 d . . . . .
O3 O 0.73270(11) 0.35812(6) 0.16646(3) 0.0157(3) Uani 1 1 d . . . . .
C46 C 0.62862(16) 0.46901(9) 0.23143(5) 0.0159(4) Uani 1 1 d . . . . .
C47 C 0.72617(17) 0.51314(10) 0.21590(5) 0.0185(4) Uani 1 1 d . . . . .
C48 C 0.85029(17) 0.49855(10) 0.22974(5) 0.0206(4) Uani 1 1 d . . . . .
C49 C 0.85642(17) 0.51091(10) 0.26563(5) 0.0235(5) Uani 1 1 d . . . . .
C50 C 0.75538(17) 0.47625(10) 0.28323(5) 0.0208(4) Uani 1 1 d . . . . .
C51 C 0.63383(17) 0.48611(10) 0.26751(5) 0.0204(4) Uani 1 1 d . . . . .
C52 C 0.50233(16) 0.48113(10) 0.21831(5) 0.0172(4) Uani 1 1 d . . . . .
C53 C 0.46621(16) 0.52943(10) 0.19665(5) 0.0182(4) Uani 1 1 d . . . . .
C54 C 0.35326(18) 0.53209(10) 0.18435(5) 0.0211(4) Uani 1 1 d . . . . .
C55 C 0.27156(17) 0.48613(11) 0.19335(5) 0.0242(5) Uani 1 1 d . . . . .
C56 C 0.30258(17) 0.43713(10) 0.21459(5) 0.0210(4) Uani 1 1 d . . . . .
C57 C 0.41524(17) 0.43463(10) 0.22642(5) 0.0185(4) Uani 1 1 d . . . . .
C58 C 0.62518(16) 0.21785(10) 0.23479(5) 0.0172(4) Uani 1 1 d . . . . .
C59 C 0.67837(17) 0.14692(10) 0.22836(5) 0.0205(4) Uani 1 1 d . . . . .
C60 C 0.81325(18) 0.14171(10) 0.23232(5) 0.0221(5) Uani 1 1 d . . . . .
C61 C 0.86021(17) 0.17173(10) 0.26322(5) 0.0220(5) Uani 1 1 d . . . . .
C62 C 0.80532(17) 0.23989(10) 0.27131(5) 0.0207(4) Uani 1 1 d . . . . .
C63 C 0.66948(17) 0.23848(10) 0.26840(5) 0.0190(4) Uani 1 1 d . . . . .
C64 C 0.48987(16) 0.21518(10) 0.23045(5) 0.0188(4) Uani 1 1 d . . . . .
C65 C 0.40518(17) 0.22346(10) 0.25370(5) 0.0231(5) Uani 1 1 d . . . . .
C66 C 0.28661(18) 0.22622(11) 0.24720(6) 0.0275(5) Uani 1 1 d . . . . .
C67 C 0.24625(18) 0.22069(12) 0.21700(6) 0.0307(5) Uani 1 1 d . . . . .
C68 C 0.32501(19) 0.21216(11) 0.19332(6) 0.0289(5) Uani 1 1 d . . . . .
C69 C 0.44330(17) 0.20989(10) 0.19996(5) 0.0210(4) Uani 1 1 d . . . . .
C70 C 0.74131(16) 0.33740(10) 0.13572(5) 0.0167(4) Uani 1 1 d . . . . .
C71 C 0.81183(17) 0.27057(10) 0.13653(5) 0.0200(4) Uani 1 1 d . . . . .
C72 C 0.93342(17) 0.27801(10) 0.15310(5) 0.0222(5) Uani 1 1 d . . . . .
C73 C 1.00880(18) 0.33159(12) 0.13690(5) 0.0266(5) Uani 1 1 d . . . . .
C74 C 0.94369(18) 0.39770(11) 0.13097(5) 0.0249(5) Uani 1 1 d . . . . .
C75 C 0.81782(18) 0.38880(11) 0.11752(5) 0.0222(5) Uani 1 1 d . . . . .
C76 C 0.61795(17) 0.33345(10) 0.11995(5) 0.0190(4) Uani 1 1 d . . . . .
C77 C 0.53912(17) 0.38607(10) 0.12573(5) 0.0211(4) Uani 1 1 d . . . . .
C78 C 0.42328(18) 0.38483(11) 0.11620(5) 0.0256(5) Uani 1 1 d . . . . .
C79 C 0.37963(18) 0.33003(13) 0.10041(5) 0.0319(6) Uani 1 1 d . . . . .
C80 C 0.4534(2) 0.27768(12) 0.09362(5) 0.0317(5) Uani 1 1 d . . . . .
C81 C 0.56944(18) 0.27995(11) 0.10326(5) 0.0252(5) Uani 1 1 d . . . . .
Ag1 Ag 0.21199(2) 0.34447(2) 0.42258(2) 0.01984(5) Uani 1 1 d . . . . .
P1 P 0.07177(4) 0.40435(3) 0.38748(2) 0.01961(12) Uani 1 1 d . . . . .
P2 P 0.17394(5) 0.22002(3) 0.42466(2) 0.02397(13) Uani 1 1 d . . . . .
P3 P 0.36344(4) 0.40076(3) 0.45562(2) 0.02036(12) Uani 1 1 d . . . . .
N1 N 0.23562(16) 0.42412(10) 0.33311(4) 0.0304(4) Uani 1 1 d . . . . .
N2 N 0.04533(16) 0.14913(9) 0.37027(4) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.22316(15) 0.43169(9) 0.51404(4) 0.0265(4) Uani 1 1 d . . . . .
C1 C -0.07099(17) 0.36327(10) 0.39086(5) 0.0225(5) Uani 1 1 d . . . . .
C2 C -0.11205(19) 0.34934(11) 0.42116(6) 0.0284(5) Uani 1 1 d . . . . .
H2 H -0.068000 0.363945 0.439028 0.034 Uiso 1 1 calc R U . . .
C3 C -0.2156(2) 0.31470(12) 0.42561(6) 0.0367(6) Uani 1 1 d . . . . .
H3 H -0.243282 0.306491 0.446366 0.044 Uiso 1 1 calc R U . . .
C4 C -0.2786(2) 0.29211(12) 0.39974(7) 0.0396(7) Uani 1 1 d . . . . .
H4 H -0.347805 0.266422 0.402713 0.048 Uiso 1 1 calc R U . . .
C5 C -0.2417(2) 0.30653(13) 0.36985(7) 0.0410(7) Uani 1 1 d . . . . .
H5 H -0.286637 0.291884 0.352142 0.049 Uiso 1 1 calc R U . . .
C6 C -0.13900(18) 0.34251(11) 0.36526(6) 0.0286(5) Uani 1 1 d . . . . .
H6 H -0.114932 0.353044 0.344408 0.034 Uiso 1 1 calc R U . . .
C7 C 0.03465(17) 0.49185(10) 0.39698(5) 0.0215(5) Uani 1 1 d . . . . .
C8 C -0.05650(18) 0.52519(11) 0.38121(5) 0.0265(5) Uani 1 1 d . . . . .
H8 H -0.102505 0.501699 0.365986 0.032 Uiso 1 1 calc R U . . .
C9 C -0.0803(2) 0.59240(11) 0.38761(6) 0.0321(6) Uani 1 1 d . . . . .
H9 H -0.143186 0.614509 0.377033 0.038 Uiso 1 1 calc R U . . .
C10 C -0.0126(2) 0.62699(12) 0.40935(6) 0.0336(6) Uani 1 1 d . . . . .
H10 H -0.028226 0.673115 0.413502 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0772(2) 0.59489(12) 0.42499(6) 0.0337(6) Uani 1 1 d . . . . .
H11 H 0.123612 0.618810 0.439982 0.040 Uiso 1 1 calc R U . . .
C12 C 0.10044(19) 0.52748(11) 0.41892(5) 0.0273(5) Uani 1 1 d . . . . .
H12 H 0.162316 0.505538 0.429985 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2426(2) 0.42597(14) 0.29808(5) 0.0395(6) Uani 1 1 d . . . . .
H13A H 0.186129 0.458804 0.289779 0.059 Uiso 1 1 calc R U . . .
H13B H 0.224428 0.381299 0.289518 0.059 Uiso 1 1 calc R U . . .
H13C H 0.321893 0.439046 0.291831 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2659(2) 0.49191(14) 0.34545(7) 0.0526(8) Uani 1 1 d . . . . .
H14A H 0.343053 0.505226 0.337645 0.079 Uiso 1 1 calc R U . . .
H14B H 0.267569 0.490755 0.368604 0.079 Uiso 1 1 calc R U . . .
H14C H 0.206974 0.524512 0.338269 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3245(2) 0.37400(16) 0.34446(7) 0.0543(8) Uani 1 1 d . . . . .
H15A H 0.305663 0.329510 0.335785 0.082 Uiso 1 1 calc R U . . .
H15B H 0.323475 0.372010 0.367590 0.082 Uiso 1 1 calc R U . . .
H15C H 0.402533 0.387679 0.337422 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1408(2) 0.20934(12) 0.46636(5) 0.0324(5) Uani 1 1 d . . . . .
C17 C 0.2256(3) 0.19177(17) 0.48875(6) 0.0585(8) Uani 1 1 d . . . . .
H17 H 0.303310 0.182798 0.482081 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1993(4) 0.1872(2) 0.51995(8) 0.0829(12) Uani 1 1 d . . . . .
H18 H 0.258062 0.174151 0.534760 0.099 Uiso 1 1 calc R U . . .
C19 C 0.0887(4) 0.20137(18) 0.53008(7) 0.0757(11) Uani 1 1 d . . . . .
H19 H 0.071100 0.198431 0.551932 0.091 Uiso 1 1 calc R U . . .
C20 C 0.0027(3) 0.21980(17) 0.50889(8) 0.0675(10) Uani 1 1 d . . . . .
H20 H -0.074162 0.229463 0.516004 0.081 Uiso 1 1 calc R U . . .
C21 C 0.0292(3) 0.22423(14) 0.47692(7) 0.0488(7) Uani 1 1 d . . . . .
H21 H -0.029777 0.237547 0.462220 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3034(2) 0.16810(11) 0.41718(6) 0.0303(5) Uani 1 1 d . . . . .
C23 C 0.3860(2) 0.19159(13) 0.39570(6) 0.0384(6) Uani 1 1 d . . . . .
H23 H 0.378688 0.236044 0.387641 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4779(2) 0.15188(15) 0.38588(8) 0.0531(8) Uani 1 1 d . . . . .
H24 H 0.532281 0.168780 0.370975 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4905(3) 0.08850(17) 0.39758(8) 0.0605(9) Uani 1 1 d . . . . .
H25 H 0.554362 0.061322 0.391058 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4107(3) 0.06364(14) 0.41890(8) 0.0569(8) Uani 1 1 d . . . . .
H26 H 0.420073 0.019369 0.427030 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3163(2) 0.10299(13) 0.42863(7) 0.0450(7) Uani 1 1 d . . . . .
H27 H 0.260982 0.085241 0.443053 0.054 Uiso 1 1 calc R U . . .
C28 C 0.0715(2) 0.20889(13) 0.35028(6) 0.0414(6) Uani 1 1 d . . . . .
H28A H 0.148361 0.227161 0.356208 0.062 Uiso 1 1 calc R U . . .
H28B H 0.011306 0.243338 0.353491 0.062 Uiso 1 1 calc R U . . .
H28C H 0.072091 0.195498 0.327999 0.062 Uiso 1 1 calc R U . . .
C29 C 0.1314(2) 0.09543(13) 0.36346(7) 0.0486(7) Uani 1 1 d . . . . .
H29A H 0.122396 0.080894 0.341443 0.073 Uiso 1 1 calc R U . . .
H29B H 0.117840 0.057081 0.377536 0.073 Uiso 1 1 calc R U . . .
H29C H 0.210857 0.112747 0.366888 0.073 Uiso 1 1 calc R U . . .
C30 C -0.0728(2) 0.12355(13) 0.36071(6) 0.0439(7) Uani 1 1 d . . . . .
H30A H -0.130714 0.159662 0.362898 0.066 Uiso 1 1 calc R U . . .
H30B H -0.094455 0.085667 0.374309 0.066 Uiso 1 1 calc R U . . .
H30C H -0.070887 0.108541 0.338667 0.066 Uiso 1 1 calc R U . . .
C31 C 0.44992(17) 0.45532(11) 0.42972(5) 0.0227(5) Uani 1 1 d . . . . .
C32 C 0.42893(19) 0.52376(11) 0.42596(6) 0.0304(5) Uani 1 1 d . . . . .
H32 H 0.371504 0.545142 0.438606 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4905(2) 0.56141(12) 0.40403(6) 0.0382(6) Uani 1 1 d . . . . .
H33 H 0.473654 0.607945 0.401493 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5755(2) 0.53190(13) 0.38599(6) 0.0385(6) Uani 1 1 d . . . . .
H34 H 0.618447 0.557896 0.371228 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5980(2) 0.46425(13) 0.38950(6) 0.0428(7) Uani 1 1 d . . . . .
H35 H 0.656600 0.443440 0.377051 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5360(2) 0.42645(12) 0.41097(6) 0.0370(6) Uani 1 1 d . . . . .
H36 H 0.552387 0.379753 0.413011 0.044 Uiso 1 1 calc R U . . .
C37 C 0.47471(17) 0.34419(10) 0.47297(5) 0.0218(4) Uani 1 1 d . . . . .
C38 C 0.5543(2) 0.36503(12) 0.49582(6) 0.0368(6) Uani 1 1 d . . . . .
H38 H 0.556187 0.411076 0.501880 0.044 Uiso 1 1 calc R U . . .
C39 C 0.6306(2) 0.32038(14) 0.50992(7) 0.0435(7) Uani 1 1 d . . . . .
H39 H 0.683286 0.335665 0.525858 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6310(2) 0.25473(13) 0.50120(7) 0.0424(7) Uani 1 1 d . . . . .
H40 H 0.682511 0.223804 0.511333 0.051 Uiso 1 1 calc R U . . .
C41 C 0.5564(2) 0.23312(13) 0.47759(8) 0.0548(8) Uani 1 1 d . . . . .
H41 H 0.558170 0.187553 0.470792 0.066 Uiso 1 1 calc R U . . .
C42 C 0.4787(2) 0.27822(12) 0.46378(6) 0.0390(6) Uani 1 1 d . . . . .
H42 H 0.427128 0.262955 0.447575 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1109(2) 0.41151(14) 0.49851(6) 0.0409(7) Uani 1 1 d . . . . .
H43A H 0.056894 0.394322 0.514484 0.061 Uiso 1 1 calc R U . . .
H43B H 0.126104 0.376267 0.482869 0.061 Uiso 1 1 calc R U . . .
H43C H 0.075845 0.450656 0.487980 0.061 Uiso 1 1 calc R U . . .
C44 C 0.1976(2) 0.48555(12) 0.53747(6) 0.0378(6) Uani 1 1 d . . . . .
H44A H 0.165319 0.524945 0.526503 0.057 Uiso 1 1 calc R U . . .
H44B H 0.270049 0.498226 0.548532 0.057 Uiso 1 1 calc R U . . .
H44C H 0.140556 0.468906 0.552782 0.057 Uiso 1 1 calc R U . . .
C45 C 0.2720(2) 0.37267(13) 0.53133(7) 0.0458(7) Uani 1 1 d . . . . .
H45A H 0.215043 0.357011 0.546900 0.069 Uiso 1 1 calc R U . . .
H45B H 0.344678 0.385757 0.542165 0.069 Uiso 1 1 calc R U . . .
H45C H 0.288297 0.336367 0.516318 0.069 Uiso 1 1 calc R U . . .
B1 B 0.1034(2) 0.40239(14) 0.34190(6) 0.0251(6) Uani 1 1 d . . . . .
B2 B 0.0386(2) 0.16770(15) 0.40685(7) 0.0317(6) Uani 1 1 d . . . . .
B3 B 0.3146(2) 0.46271(13) 0.48944(6) 0.0238(5) Uani 1 1 d . . . . .
H3A H 0.2709(17) 0.5036(10) 0.4785(5) 0.019(5) Uiso 1 1 d . . . . .
H3B H 0.3912(17) 0.4775(10) 0.5026(5) 0.023(6) Uiso 1 1 d . . . . .
H1A H 0.0953(16) 0.3481(9) 0.3340(5) 0.015(5) Uiso 1 1 d . . . . .
H2A H 0.038(2) 0.1139(12) 0.4170(6) 0.043(7) Uiso 1 1 d . . . . .
H1B H 0.0471(18) 0.4363(10) 0.3298(5) 0.026(6) Uiso 1 1 d . . . . .
H2B H -0.0370(18) 0.2033(10) 0.4078(5) 0.025(6) Uiso 1 1 d . . . . .


_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
Al1 F1 1.6764(12) . ?
Al1 O1 1.7422(14) . ?
Al1 O2 1.7426(14) . ?
Al1 O3 1.7432(14) . ?
F2 C47 1.345(2) . ?
F3 C47 1.347(2) . ?
F4 C48 1.329(2) . ?
F5 C48 1.358(2) . ?
F6 C49 1.341(2) . ?
F7 C49 1.347(2) . ?
F8 C50 1.334(2) . ?
F9 C50 1.357(2) . ?
F10 C51 1.347(2) . ?
F11 C51 1.358(2) . ?
F12 C53 1.341(2) . ?
F13 C54 1.341(2) . ?
F14 C55 1.344(2) . ?
F15 C56 1.343(2) . ?
F16 C57 1.343(2) . ?
F17 C59 1.344(2) . ?
F18 C59 1.361(2) . ?
F19 C60 1.335(2) . ?
F20 C60 1.351(2) . ?
F21 C61 1.343(2) . ?
F22 C61 1.351(2) . ?
F23 C62 1.335(2) . ?
F24 C62 1.355(2) . ?
F25 C63 1.344(2) . ?
F26 C63 1.358(2) . ?
F27 C65 1.344(2) . ?
F28 C66 1.345(2) . ?
F29 C67 1.338(2) . ?
F30 C68 1.347(3) . ?
F31 C69 1.345(2) . ?
F32 C71 1.348(2) . ?
F33 C71 1.360(2) . ?
F34 C72 1.339(2) . ?
F35 C72 1.347(2) . ?
F36 C73 1.347(2) . ?
F37 C73 1.346(2) . ?
F38 C74 1.347(2) . ?
F39 C74 1.351(2) . ?
F40 C75 1.346(2) . ?
F41 C75 1.365(2) . ?
F42 C77 1.338(2) . ?
F43 C78 1.344(2) . ?
F44 C79 1.336(2) . ?
F45 C80 1.339(2) . ?
F46 C81 1.344(2) . ?
O1 C46 1.376(2) . ?
O2 C58 1.372(2) . ?
O3 C70 1.369(2) . ?
C46 C47 1.566(3) . ?
C46 C51 1.565(3) . ?
C46 C52 1.559(3) . ?
C47 C48 1.556(3) . ?
C48 C49 1.540(3) . ?
C49 C50 1.541(3) . ?
C50 C51 1.546(3) . ?
C52 C53 1.387(3) . ?
C52 C57 1.402(3) . ?
C53 C54 1.387(3) . ?
C54 C55 1.362(3) . ?
C55 C56 1.369(3) . ?
C56 C57 1.377(3) . ?
C58 C59 1.559(3) . ?
C58 C63 1.560(3) . ?
C58 C64 1.555(3) . ?
C59 C60 1.551(3) . ?
C60 C61 1.530(3) . ?
C61 C62 1.532(3) . ?
C62 C63 1.555(3) . ?
C64 C65 1.395(3) . ?
C64 C69 1.395(3) . ?
C65 C66 1.380(3) . ?
C66 C67 1.360(3) . ?
C67 C68 1.362(3) . ?
C68 C69 1.378(3) . ?
C70 C71 1.553(3) . ?
C70 C75 1.552(3) . ?
C70 C76 1.555(3) . ?
C71 C72 1.557(3) . ?
C72 C73 1.534(3) . ?
C73 C74 1.529(3) . ?
C74 C75 1.551(3) . ?
C76 C77 1.402(3) . ?
C76 C81 1.388(3) . ?
C77 C78 1.379(3) . ?
C78 C79 1.369(3) . ?
C79 C80 1.370(3) . ?
C80 C81 1.384(3) . ?
Ag1 P1 2.4785(6) . ?
Ag1 P2 2.5113(6) . ?
Ag1 P3 2.4805(6) . ?
P1 C1 1.829(2) . ?
P1 C7 1.834(2) . ?
P1 B1 1.966(3) . ?
P2 C16 1.821(2) . ?
P2 C22 1.832(2) . ?
P2 B2 2.004(3) . ?
P3 C31 1.835(2) . ?
P3 C37 1.844(2) . ?
P3 B3 1.972(3) . ?
N1 C13 1.486(3) . ?
N1 C14 1.484(3) . ?
N1 C15 1.498(3) . ?
N1 B1 1.616(3) . ?
N2 C28 1.489(3) . ?
N2 C29 1.480(3) . ?
N2 C30 1.494(3) . ?
N2 B2 1.594(3) . ?
N3 C43 1.490(3) . ?
N3 C44 1.489(3) . ?
N3 C45 1.488(3) . ?
N3 B3 1.604(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.390(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(3) . ?
C7 C12 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(4) . ?
C16 C21 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(3) . ?
C22 C27 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.360(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.389(3) . ?
C31 C36 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(3) . ?
C37 C42 1.368(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.355(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(3) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
B1 H1A 1.132(19) . ?
B1 H1B 1.06(2) . ?
B2 H2A 1.15(2) . ?
B2 H2B 1.12(2) . ?
B3 H3A 1.06(2) . ?
B3 H3B 1.07(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Al1 O1 109.97(6) . . ?
F1 Al1 O2 109.39(6) . . ?
F1 Al1 O3 108.74(6) . . ?
O1 Al1 O2 109.39(7) . . ?
O1 Al1 O3 109.53(7) . . ?
O2 Al1 O3 109.80(7) . . ?
C46 O1 Al1 136.31(12) . . ?
C58 O2 Al1 137.56(12) . . ?
C70 O3 Al1 136.68(12) . . ?
O1 C46 C47 106.36(14) . . ?
O1 C46 C51 108.89(15) . . ?
O1 C46 C52 110.85(15) . . ?
C51 C46 C47 105.47(15) . . ?
C52 C46 C47 115.01(16) . . ?
C52 C46 C51 109.95(15) . . ?
F2 C47 F3 108.64(16) . . ?
F2 C47 C46 109.34(15) . . ?
F2 C47 C48 107.69(16) . . ?
F3 C47 C46 113.56(15) . . ?
F3 C47 C48 104.61(15) . . ?
C48 C47 C46 112.72(16) . . ?
F4 C48 F5 107.44(15) . . ?
F4 C48 C47 113.05(16) . . ?
F4 C48 C49 109.26(17) . . ?
F5 C48 C47 107.28(16) . . ?
F5 C48 C49 107.50(16) . . ?
C49 C48 C47 112.04(16) . . ?
F6 C49 F7 108.07(16) . . ?
F6 C49 C48 109.09(17) . . ?
F6 C49 C50 109.37(17) . . ?
F7 C49 C48 109.35(17) . . ?
F7 C49 C50 108.67(17) . . ?
C48 C49 C50 112.20(16) . . ?
F8 C50 F9 107.46(16) . . ?
F8 C50 C49 108.83(16) . . ?
F8 C50 C51 110.11(16) . . ?
F9 C50 C49 108.17(16) . . ?
F9 C50 C51 107.96(16) . . ?
C49 C50 C51 114.09(17) . . ?
F10 C51 F11 106.81(15) . . ?
F10 C51 C46 111.56(16) . . ?
F10 C51 C50 106.08(16) . . ?
F11 C51 C46 109.56(16) . . ?
F11 C51 C50 107.69(16) . . ?
C50 C51 C46 114.76(16) . . ?
C53 C52 C46 127.65(17) . . ?
C53 C52 C57 114.20(17) . . ?
C57 C52 C46 117.82(17) . . ?
F12 C53 C52 122.67(17) . . ?
F12 C53 C54 114.34(18) . . ?
C52 C53 C54 122.99(19) . . ?
F13 C54 C53 119.53(18) . . ?
F13 C54 C55 120.07(18) . . ?
C55 C54 C53 120.40(19) . . ?
F14 C55 C54 120.5(2) . . ?
F14 C55 C56 120.42(19) . . ?
C54 C55 C56 119.09(19) . . ?
F15 C56 C55 120.19(18) . . ?
F15 C56 C57 119.77(19) . . ?
C55 C56 C57 119.99(19) . . ?
F16 C57 C52 121.66(17) . . ?
F16 C57 C56 114.97(17) . . ?
C56 C57 C52 123.32(19) . . ?
O2 C58 C59 108.25(15) . . ?
O2 C58 C63 105.96(15) . . ?
O2 C58 C64 111.26(16) . . ?
C59 C58 C63 105.83(16) . . ?
C64 C58 C59 109.66(16) . . ?
C64 C58 C63 115.50(16) . . ?
F17 C59 F18 106.20(15) . . ?
F17 C59 C58 112.24(16) . . ?
F17 C59 C60 105.98(16) . . ?
F18 C59 C58 109.65(16) . . ?
F18 C59 C60 106.81(16) . . ?
C60 C59 C58 115.42(16) . . ?
F19 C60 F20 107.62(17) . . ?
F19 C60 C59 109.45(17) . . ?
F19 C60 C61 109.03(16) . . ?
F20 C60 C59 108.19(16) . . ?
F20 C60 C61 108.36(17) . . ?
C61 C60 C59 114.00(17) . . ?
F21 C61 F22 107.54(16) . . ?
F21 C61 C60 109.99(17) . . ?
F21 C61 C62 109.25(16) . . ?
F22 C61 C60 107.73(16) . . ?
F22 C61 C62 108.92(17) . . ?
C60 C61 C62 113.24(16) . . ?
F23 C62 F24 107.17(16) . . ?
F23 C62 C61 109.66(16) . . ?
F23 C62 C63 112.21(16) . . ?
F24 C62 C61 108.01(16) . . ?
F24 C62 C63 107.47(16) . . ?
C61 C62 C63 112.09(16) . . ?
F25 C63 F26 108.00(15) . . ?
F25 C63 C58 109.88(16) . . ?
F25 C63 C62 108.25(16) . . ?
F26 C63 C58 113.23(16) . . ?
F26 C63 C62 104.06(15) . . ?
C62 C63 C58 113.10(16) . . ?
C65 C64 C58 127.33(19) . . ?
C65 C64 C69 113.60(18) . . ?
C69 C64 C58 118.81(17) . . ?
F27 C65 C64 122.21(18) . . ?
F27 C65 C66 114.51(19) . . ?
C66 C65 C64 123.3(2) . . ?
F28 C66 C65 119.0(2) . . ?
F28 C66 C67 120.41(19) . . ?
C67 C66 C65 120.5(2) . . ?
F29 C67 C66 120.8(2) . . ?
F29 C67 C68 120.4(2) . . ?
C66 C67 C68 118.7(2) . . ?
F30 C68 C67 120.1(2) . . ?
F30 C68 C69 119.5(2) . . ?
C67 C68 C69 120.4(2) . . ?
F31 C69 C64 121.61(18) . . ?
F31 C69 C68 114.93(19) . . ?
C68 C69 C64 123.4(2) . . ?
O3 C70 C71 106.11(15) . . ?
O3 C70 C75 108.62(15) . . ?
O3 C70 C76 110.55(15) . . ?
C71 C70 C75 106.22(15) . . ?
C71 C70 C76 115.70(16) . . ?
C75 C70 C76 109.36(16) . . ?
F32 C71 F33 107.39(15) . . ?
F32 C71 C70 110.04(15) . . ?
F32 C71 C72 108.57(17) . . ?
F33 C71 C70 113.59(16) . . ?
F33 C71 C72 104.03(15) . . ?
C70 C71 C72 112.88(16) . . ?
F34 C72 F35 107.47(17) . . ?
F34 C72 C71 112.47(15) . . ?
F34 C72 C73 108.63(17) . . ?
F35 C72 C71 108.08(16) . . ?
F35 C72 C73 108.59(16) . . ?
C73 C72 C71 111.46(18) . . ?
F36 C73 C72 109.48(18) . . ?
F36 C73 C74 109.59(18) . . ?
F37 C73 F36 107.57(15) . . ?
F37 C73 C72 108.33(17) . . ?
F37 C73 C74 108.39(18) . . ?
C74 C73 C72 113.30(16) . . ?
F38 C74 F39 107.02(17) . . ?
F38 C74 C73 109.08(18) . . ?
F38 C74 C75 108.84(16) . . ?
F39 C74 C73 108.81(16) . . ?
F39 C74 C75 108.64(18) . . ?
C73 C74 C75 114.21(17) . . ?
F40 C75 F41 106.34(16) . . ?
F40 C75 C70 111.80(16) . . ?
F40 C75 C74 106.87(16) . . ?
F41 C75 C70 109.52(16) . . ?
F41 C75 C74 107.32(16) . . ?
C74 C75 C70 114.58(17) . . ?
C77 C76 C70 117.87(17) . . ?
C81 C76 C70 127.79(18) . . ?
C81 C76 C77 113.92(18) . . ?
F42 C77 C76 121.92(18) . . ?
F42 C77 C78 114.64(18) . . ?
C78 C77 C76 123.4(2) . . ?
F43 C78 C77 120.0(2) . . ?
F43 C78 C79 119.88(19) . . ?
C79 C78 C77 120.1(2) . . ?
F44 C79 C78 120.2(2) . . ?
F44 C79 C80 120.8(2) . . ?
C78 C79 C80 119.0(2) . . ?
F45 C80 C79 119.9(2) . . ?
F45 C80 C81 120.0(2) . . ?
C79 C80 C81 120.1(2) . . ?
F46 C81 C76 122.18(19) . . ?
F46 C81 C80 114.33(19) . . ?
C80 C81 C76 123.5(2) . . ?
P1 Ag1 P2 112.477(19) . . ?
P1 Ag1 P3 124.406(19) . . ?
P3 Ag1 P2 122.941(19) . . ?
C1 P1 Ag1 108.08(7) . . ?
C1 P1 C7 101.42(9) . . ?
C1 P1 B1 103.85(11) . . ?
C7 P1 Ag1 118.19(7) . . ?
C7 P1 B1 106.18(10) . . ?
B1 P1 Ag1 117.08(8) . . ?
C16 P2 Ag1 100.72(8) . . ?
C16 P2 C22 106.05(11) . . ?
C16 P2 B2 97.96(11) . . ?
C22 P2 Ag1 114.08(8) . . ?
C22 P2 B2 105.28(11) . . ?
B2 P2 Ag1 129.07(9) . . ?
C31 P3 Ag1 107.77(7) . . ?
C31 P3 C37 103.03(9) . . ?
C31 P3 B3 102.82(10) . . ?
C37 P3 Ag1 115.10(7) . . ?
C37 P3 B3 106.82(11) . . ?
B3 P3 Ag1 119.38(8) . . ?
C13 N1 C15 107.13(19) . . ?
C13 N1 B1 107.13(18) . . ?
C14 N1 C13 108.33(19) . . ?
C14 N1 C15 109.6(2) . . ?
C14 N1 B1 112.10(18) . . ?
C15 N1 B1 112.34(18) . . ?
C28 N2 C30 107.60(19) . . ?
C28 N2 B2 112.25(18) . . ?
C29 N2 C28 109.1(2) . . ?
C29 N2 C30 107.54(19) . . ?
C29 N2 B2 113.17(19) . . ?
C30 N2 B2 106.91(19) . . ?
C43 N3 B3 112.30(18) . . ?
C44 N3 C43 108.30(18) . . ?
C44 N3 B3 106.78(17) . . ?
C45 N3 C43 108.8(2) . . ?
C45 N3 C44 108.24(19) . . ?
C45 N3 B3 112.27(17) . . ?
C2 C1 P1 117.80(17) . . ?
C6 C1 P1 124.29(17) . . ?
C6 C1 C2 117.9(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 P1 121.09(17) . . ?
C12 C7 P1 120.44(17) . . ?
C12 C7 C8 118.4(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.9(2) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P2 122.7(2) . . ?
C21 C16 P2 119.1(2) . . ?
C21 C16 C17 118.0(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 120.5(3) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 P2 118.34(18) . . ?
C27 C22 P2 123.2(2) . . ?
C27 C22 C23 117.9(2) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 119.9(3) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P3 123.57(16) . . ?
C32 C31 C36 117.4(2) . . ?
C36 C31 P3 118.90(17) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(2) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.3(2) . . ?
C35 C36 H36 119.3 . . ?
C38 C37 P3 122.78(17) . . ?
C42 C37 P3 119.70(17) . . ?
C42 C37 C38 117.5(2) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.3(2) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(2) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 121.5(2) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P1 B1 H1A 107.0(10) . . ?
P1 B1 H1B 110.3(12) . . ?
N1 B1 P1 113.61(16) . . ?
N1 B1 H1A 105.1(10) . . ?
N1 B1 H1B 106.4(11) . . ?
H1A B1 H1B 114.4(15) . . ?
P2 B2 H2A 110.1(12) . . ?
P2 B2 H2B 104.5(11) . . ?
N2 B2 P2 116.24(17) . . ?
N2 B2 H2A 98.5(12) . . ?
N2 B2 H2B 103.0(11) . . ?
H2A B2 H2B 124.8(16) . . ?
P3 B3 H3A 107.2(11) . . ?
P3 B3 H3B 108.3(11) . . ?
N3 B3 P3 114.90(16) . . ?
N3 B3 H3A 105.8(10) . . ?
N3 B3 H3B 107.5(11) . . ?
H3A B3 H3B 113.3(15) . . ?

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
Al1 O1 C46 C47 -88.69(19) . . . . ?
Al1 O1 C46 C51 158.09(13) . . . . ?
Al1 O1 C46 C52 37.0(2) . . . . ?
Al1 O2 C58 C59 158.59(14) . . . . ?
Al1 O2 C58 C63 -88.3(2) . . . . ?
Al1 O2 C58 C64 38.0(3) . . . . ?
Al1 O3 C70 C71 -84.07(19) . . . . ?
Al1 O3 C70 C75 162.09(14) . . . . ?
Al1 O3 C70 C76 42.1(2) . . . . ?
F1 Al1 O1 C46 -43.29(18) . . . . ?
F1 Al1 O2 C58 -47.0(2) . . . . ?
F1 Al1 O3 C70 -44.69(19) . . . . ?
F2 C47 C48 F4 -55.5(2) . . . . ?
F2 C47 C48 F5 62.77(19) . . . . ?
F2 C47 C48 C49 -179.48(15) . . . . ?
F3 C47 C48 F4 -170.94(15) . . . . ?
F3 C47 C48 F5 -52.7(2) . . . . ?
F3 C47 C48 C49 65.1(2) . . . . ?
F4 C48 C49 F6 44.6(2) . . . . ?
F4 C48 C49 F7 162.56(15) . . . . ?
F4 C48 C49 C50 -76.8(2) . . . . ?
F5 C48 C49 F6 -71.7(2) . . . . ?
F5 C48 C49 F7 46.3(2) . . . . ?
F5 C48 C49 C50 166.92(16) . . . . ?
F6 C49 C50 F8 -43.4(2) . . . . ?
F6 C49 C50 F9 73.1(2) . . . . ?
F6 C49 C50 C51 -166.77(17) . . . . ?
F7 C49 C50 F8 -161.15(15) . . . . ?
F7 C49 C50 F9 -44.7(2) . . . . ?
F7 C49 C50 C51 75.5(2) . . . . ?
F8 C50 C51 F10 51.8(2) . . . . ?
F8 C50 C51 F11 165.87(15) . . . . ?
F8 C50 C51 C46 -71.8(2) . . . . ?
F9 C50 C51 F10 -65.23(19) . . . . ?
F9 C50 C51 F11 48.8(2) . . . . ?
F9 C50 C51 C46 171.12(16) . . . . ?
F12 C53 C54 F13 0.6(3) . . . . ?
F12 C53 C54 C55 -179.71(18) . . . . ?
F13 C54 C55 F14 0.2(3) . . . . ?
F13 C54 C55 C56 179.43(18) . . . . ?
F14 C55 C56 F15 1.5(3) . . . . ?
F14 C55 C56 C57 178.97(18) . . . . ?
F15 C56 C57 F16 1.0(3) . . . . ?
F15 C56 C57 C52 178.66(18) . . . . ?
F17 C59 C60 F19 51.5(2) . . . . ?
F17 C59 C60 F20 -65.5(2) . . . . ?
F17 C59 C60 C61 173.84(16) . . . . ?
F18 C59 C60 F19 164.39(15) . . . . ?
F18 C59 C60 F20 47.4(2) . . . . ?
F18 C59 C60 C61 -73.2(2) . . . . ?
F19 C60 C61 F21 -44.0(2) . . . . ?
F19 C60 C61 F22 -160.94(15) . . . . ?
F19 C60 C61 C62 78.5(2) . . . . ?
F20 C60 C61 F21 72.8(2) . . . . ?
F20 C60 C61 F22 -44.1(2) . . . . ?
F20 C60 C61 C62 -164.60(15) . . . . ?
F21 C61 C62 F23 46.0(2) . . . . ?
F21 C61 C62 F24 -70.4(2) . . . . ?
F21 C61 C62 C63 171.37(16) . . . . ?
F22 C61 C62 F23 163.24(15) . . . . ?
F22 C61 C62 F24 46.8(2) . . . . ?
F22 C61 C62 C63 -71.4(2) . . . . ?
F23 C62 C63 F25 -55.9(2) . . . . ?
F23 C62 C63 F26 -170.65(15) . . . . ?
F23 C62 C63 C58 66.1(2) . . . . ?
F24 C62 C63 F25 61.6(2) . . . . ?
F24 C62 C63 F26 -53.1(2) . . . . ?
F24 C62 C63 C58 -176.37(15) . . . . ?
F27 C65 C66 F28 0.0(3) . . . . ?
F27 C65 C66 C67 178.6(2) . . . . ?
F28 C66 C67 F29 -0.6(3) . . . . ?
F28 C66 C67 C68 178.83(19) . . . . ?
F29 C67 C68 F30 -0.1(3) . . . . ?
F29 C67 C68 C69 178.8(2) . . . . ?
F30 C68 C69 F31 1.3(3) . . . . ?
F30 C68 C69 C64 179.68(19) . . . . ?
F32 C71 C72 F34 -58.2(2) . . . . ?
F32 C71 C72 F35 60.3(2) . . . . ?
F32 C71 C72 C73 179.58(15) . . . . ?
F33 C71 C72 F34 -172.29(15) . . . . ?
F33 C71 C72 F35 -53.8(2) . . . . ?
F33 C71 C72 C73 65.4(2) . . . . ?
F34 C72 C73 F36 46.6(2) . . . . ?
F34 C72 C73 F37 163.63(16) . . . . ?
F34 C72 C73 C74 -76.1(2) . . . . ?
F35 C72 C73 F36 -70.0(2) . . . . ?
F35 C72 C73 F37 47.0(2) . . . . ?
F35 C72 C73 C74 167.34(17) . . . . ?
F36 C73 C74 F38 -45.0(2) . . . . ?
F36 C73 C74 F39 71.4(2) . . . . ?
F36 C73 C74 C75 -166.99(16) . . . . ?
F37 C73 C74 F38 -162.11(15) . . . . ?
F37 C73 C74 F39 -45.7(2) . . . . ?
F37 C73 C74 C75 75.9(2) . . . . ?
F38 C74 C75 F40 51.5(2) . . . . ?
F38 C74 C75 F41 165.19(16) . . . . ?
F38 C74 C75 C70 -73.0(2) . . . . ?
F39 C74 C75 F40 -64.7(2) . . . . ?
F39 C74 C75 F41 49.0(2) . . . . ?
F39 C74 C75 C70 170.83(16) . . . . ?
F42 C77 C78 F43 0.0(3) . . . . ?
F42 C77 C78 C79 -177.66(19) . . . . ?
F43 C78 C79 F44 0.6(3) . . . . ?
F43 C78 C79 C80 -179.3(2) . . . . ?
F44 C79 C80 F45 0.6(3) . . . . ?
F44 C79 C80 C81 -178.5(2) . . . . ?
F45 C80 C81 F46 0.2(3) . . . . ?
F45 C80 C81 C76 -179.0(2) . . . . ?
O1 Al1 O2 C58 73.47(19) . . . . ?
O1 Al1 O3 C70 -164.88(16) . . . . ?
O1 C46 C47 F2 63.26(19) . . . . ?
O1 C46 C47 F3 -175.23(15) . . . . ?
O1 C46 C47 C48 -56.5(2) . . . . ?
O1 C46 C51 F10 -62.10(19) . . . . ?
O1 C46 C51 F11 179.83(14) . . . . ?
O1 C46 C51 C50 58.6(2) . . . . ?
O1 C46 C52 C53 -126.2(2) . . . . ?
O1 C46 C52 C57 46.8(2) . . . . ?
O2 Al1 O1 C46 -163.46(16) . . . . ?
O2 Al1 O3 C70 74.97(18) . . . . ?
O2 C58 C59 F17 -62.2(2) . . . . ?
O2 C58 C59 F18 179.98(15) . . . . ?
O2 C58 C59 C60 59.3(2) . . . . ?
O2 C58 C63 F25 64.44(18) . . . . ?
O2 C58 C63 F26 -174.71(14) . . . . ?
O2 C58 C63 C62 -56.6(2) . . . . ?
O2 C58 C64 C65 -126.7(2) . . . . ?
O2 C58 C64 C69 47.1(2) . . . . ?
O3 Al1 O1 C46 76.15(17) . . . . ?
O3 Al1 O2 C58 -166.30(18) . . . . ?
O3 C70 C71 F32 65.35(19) . . . . ?
O3 C70 C71 F33 -174.23(15) . . . . ?
O3 C70 C71 C72 -56.1(2) . . . . ?
O3 C70 C75 F40 -62.6(2) . . . . ?
O3 C70 C75 F41 179.77(15) . . . . ?
O3 C70 C75 C74 59.1(2) . . . . ?
O3 C70 C76 C77 43.0(2) . . . . ?
O3 C70 C76 C81 -129.1(2) . . . . ?
C46 C47 C48 F4 65.2(2) . . . . ?
C46 C47 C48 F5 -176.53(15) . . . . ?
C46 C47 C48 C49 -58.8(2) . . . . ?
C46 C52 C53 F12 -6.3(3) . . . . ?
C46 C52 C53 C54 173.99(19) . . . . ?
C46 C52 C57 F16 2.2(3) . . . . ?
C46 C52 C57 C56 -175.31(18) . . . . ?
C47 C46 C51 F10 -175.91(15) . . . . ?
C47 C46 C51 F11 66.02(18) . . . . ?
C47 C46 C51 C50 -55.2(2) . . . . ?
C47 C46 C52 C53 -5.5(3) . . . . ?
C47 C46 C52 C57 167.50(17) . . . . ?
C47 C48 C49 F6 170.65(16) . . . . ?
C47 C48 C49 F7 -71.4(2) . . . . ?
C47 C48 C49 C50 49.3(2) . . . . ?
C48 C49 C50 F8 77.8(2) . . . . ?
C48 C49 C50 F9 -165.74(16) . . . . ?
C48 C49 C50 C51 -45.6(2) . . . . ?
C49 C50 C51 F10 174.50(16) . . . . ?
C49 C50 C51 F11 -71.4(2) . . . . ?
C49 C50 C51 C46 50.8(2) . . . . ?
C51 C46 C47 F2 178.82(14) . . . . ?
C51 C46 C47 F3 -59.7(2) . . . . ?
C51 C46 C47 C48 59.1(2) . . . . ?
C51 C46 C52 C53 113.3(2) . . . . ?
C51 C46 C52 C57 -73.6(2) . . . . ?
C52 C46 C47 F2 -59.9(2) . . . . ?
C52 C46 C47 F3 61.6(2) . . . . ?
C52 C46 C47 C48 -179.60(16) . . . . ?
C52 C46 C51 F10 59.5(2) . . . . ?
C52 C46 C51 F11 -58.5(2) . . . . ?
C52 C46 C51 C50 -179.79(16) . . . . ?
C52 C53 C54 F13 -179.70(18) . . . . ?
C52 C53 C54 C55 0.0(3) . . . . ?
C53 C52 C57 F16 176.17(17) . . . . ?
C53 C52 C57 C56 -1.4(3) . . . . ?
C53 C54 C55 F14 -179.55(18) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C54 C55 C56 F15 -177.76(18) . . . . ?
C54 C55 C56 C57 -0.3(3) . . . . ?
C55 C56 C57 F16 -176.50(18) . . . . ?
C55 C56 C57 C52 1.2(3) . . . . ?
C57 C52 C53 F12 -179.53(17) . . . . ?
C57 C52 C53 C54 0.8(3) . . . . ?
C58 C59 C60 F19 -73.4(2) . . . . ?
C58 C59 C60 F20 169.56(16) . . . . ?
C58 C59 C60 C61 48.9(2) . . . . ?
C58 C64 C65 F27 -4.3(3) . . . . ?
C58 C64 C65 C66 174.0(2) . . . . ?
C58 C64 C69 F31 3.3(3) . . . . ?
C58 C64 C69 C68 -175.02(19) . . . . ?
C59 C58 C63 F25 179.26(14) . . . . ?
C59 C58 C63 F26 -59.89(19) . . . . ?
C59 C58 C63 C62 58.2(2) . . . . ?
C59 C58 C64 C65 113.5(2) . . . . ?
C59 C58 C64 C69 -72.7(2) . . . . ?
C59 C60 C61 F21 -166.63(16) . . . . ?
C59 C60 C61 F22 76.4(2) . . . . ?
C59 C60 C61 C62 -44.1(2) . . . . ?
C60 C61 C62 F23 -76.9(2) . . . . ?
C60 C61 C62 F24 166.61(16) . . . . ?
C60 C61 C62 C63 48.4(2) . . . . ?
C61 C62 C63 F25 -179.85(15) . . . . ?
C61 C62 C63 F26 65.4(2) . . . . ?
C61 C62 C63 C58 -57.9(2) . . . . ?
C63 C58 C59 F17 -175.48(15) . . . . ?
C63 C58 C59 F18 66.74(19) . . . . ?
C63 C58 C59 C60 -53.9(2) . . . . ?
C63 C58 C64 C65 -5.9(3) . . . . ?
C63 C58 C64 C69 167.90(18) . . . . ?
C64 C58 C59 F17 59.3(2) . . . . ?
C64 C58 C59 F18 -58.5(2) . . . . ?
C64 C58 C59 C60 -179.11(17) . . . . ?
C64 C58 C63 F25 -59.2(2) . . . . ?
C64 C58 C63 F26 61.6(2) . . . . ?
C64 C58 C63 C62 179.69(16) . . . . ?
C64 C65 C66 F28 -178.51(18) . . . . ?
C64 C65 C66 C67 0.1(3) . . . . ?
C65 C64 C69 F31 177.92(17) . . . . ?
C65 C64 C69 C68 -0.4(3) . . . . ?
C65 C66 C67 F29 -179.2(2) . . . . ?
C65 C66 C67 C68 0.2(3) . . . . ?
C66 C67 C68 F30 -179.6(2) . . . . ?
C66 C67 C68 C69 -0.6(3) . . . . ?
C67 C68 C69 F31 -177.66(19) . . . . ?
C67 C68 C69 C64 0.8(3) . . . . ?
C69 C64 C65 F27 -178.41(18) . . . . ?
C69 C64 C65 C66 0.0(3) . . . . ?
C70 C71 C72 F34 64.1(2) . . . . ?
C70 C71 C72 F35 -177.39(16) . . . . ?
C70 C71 C72 C73 -58.1(2) . . . . ?
C70 C76 C77 F42 5.7(3) . . . . ?
C70 C76 C77 C78 -172.28(19) . . . . ?
C70 C76 C81 F46 -7.9(3) . . . . ?
C70 C76 C81 C80 171.2(2) . . . . ?
C71 C70 C75 F40 -176.40(16) . . . . ?
C71 C70 C75 F41 66.0(2) . . . . ?
C71 C70 C75 C74 -54.6(2) . . . . ?
C71 C70 C76 C77 163.60(17) . . . . ?
C71 C70 C76 C81 -8.5(3) . . . . ?
C71 C72 C73 F36 171.05(16) . . . . ?
C71 C72 C73 F37 -71.9(2) . . . . ?
C71 C72 C73 C74 48.4(2) . . . . ?
C72 C73 C74 F38 77.6(2) . . . . ?
C72 C73 C74 F39 -165.95(17) . . . . ?
C72 C73 C74 C75 -44.4(2) . . . . ?
C73 C74 C75 F40 173.60(16) . . . . ?
C73 C74 C75 F41 -72.7(2) . . . . ?
C73 C74 C75 C70 49.2(2) . . . . ?
C75 C70 C71 F32 -179.18(15) . . . . ?
C75 C70 C71 F33 -58.8(2) . . . . ?
C75 C70 C71 C72 59.4(2) . . . . ?
C75 C70 C76 C77 -76.6(2) . . . . ?
C75 C70 C76 C81 111.3(2) . . . . ?
C76 C70 C71 F32 -57.6(2) . . . . ?
C76 C70 C71 F33 62.8(2) . . . . ?
C76 C70 C71 C72 -179.09(16) . . . . ?
C76 C70 C75 F40 58.1(2) . . . . ?
C76 C70 C75 F41 -59.5(2) . . . . ?
C76 C70 C75 C74 179.86(16) . . . . ?
C76 C77 C78 F43 178.13(18) . . . . ?
C76 C77 C78 C79 0.5(3) . . . . ?
C77 C76 C81 F46 179.71(18) . . . . ?
C77 C76 C81 C80 -1.2(3) . . . . ?
C77 C78 C79 F44 178.2(2) . . . . ?
C77 C78 C79 C80 -1.6(3) . . . . ?
C78 C79 C80 F45 -179.5(2) . . . . ?
C78 C79 C80 C81 1.4(4) . . . . ?
C79 C80 C81 F46 179.2(2) . . . . ?
C79 C80 C81 C76 0.1(4) . . . . ?
C81 C76 C77 F42 178.92(18) . . . . ?
C81 C76 C77 C78 0.9(3) . . . . ?
Ag1 P1 C1 C2 47.33(17) . . . . ?
Ag1 P1 C1 C6 -129.88(17) . . . . ?
Ag1 P1 C7 C8 -170.16(14) . . . . ?
Ag1 P1 C7 C12 13.10(19) . . . . ?
Ag1 P2 C16 C17 -93.5(2) . . . . ?
Ag1 P2 C16 C21 81.3(2) . . . . ?
Ag1 P2 C22 C23 -34.3(2) . . . . ?
Ag1 P2 C22 C27 154.20(18) . . . . ?
Ag1 P3 C31 C32 96.44(19) . . . . ?
Ag1 P3 C31 C36 -78.76(19) . . . . ?
Ag1 P3 C37 C38 -169.61(17) . . . . ?
Ag1 P3 C37 C42 8.8(2) . . . . ?
P1 C1 C2 C3 -175.95(17) . . . . ?
P1 C1 C6 C5 174.46(17) . . . . ?
P1 C7 C8 C9 -177.08(16) . . . . ?
P1 C7 C12 C11 176.33(16) . . . . ?
P2 C16 C17 C18 176.9(3) . . . . ?
P2 C16 C21 C20 -176.8(2) . . . . ?
P2 C22 C23 C24 -171.8(2) . . . . ?
P2 C22 C27 C26 172.4(2) . . . . ?
P3 C31 C32 C33 -174.40(19) . . . . ?
P3 C31 C36 C35 175.5(2) . . . . ?
P3 C37 C38 C39 175.2(2) . . . . ?
P3 C37 C42 C41 -176.1(2) . . . . ?
C1 P1 C7 C8 -52.29(19) . . . . ?
C1 P1 C7 C12 130.96(18) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C1 C6 C5 -2.8(3) . . . . ?
C2 C3 C4 C5 -3.0(4) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C6 C1 C2 C3 1.4(3) . . . . ?
C7 P1 C1 C2 -77.62(18) . . . . ?
C7 P1 C1 C6 105.17(19) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
C13 N1 B1 P1 -175.09(16) . . . . ?
C14 N1 B1 P1 -56.4(2) . . . . ?
C15 N1 B1 P1 67.5(2) . . . . ?
C16 P2 C22 C23 -144.24(19) . . . . ?
C16 P2 C22 C27 44.3(2) . . . . ?
C16 C17 C18 C19 -1.4(6) . . . . ?
C17 C16 C21 C20 -1.7(4) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C19 C20 C21 C16 0.8(5) . . . . ?
C21 C16 C17 C18 2.0(5) . . . . ?
C22 P2 C16 C17 25.6(3) . . . . ?
C22 P2 C16 C21 -159.6(2) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C22 C27 C26 0.9(4) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 C22 -1.0(4) . . . . ?
C27 C22 C23 C24 0.1(4) . . . . ?
C28 N2 B2 P2 -50.8(2) . . . . ?
C29 N2 B2 P2 73.2(2) . . . . ?
C30 N2 B2 P2 -168.54(17) . . . . ?
C31 P3 C37 C38 73.4(2) . . . . ?
C31 P3 C37 C42 -108.2(2) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C32 C31 C36 C35 0.0(4) . . . . ?
C32 C33 C34 C35 1.0(4) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
C36 C31 C32 C33 0.9(4) . . . . ?
C37 P3 C31 C32 -141.46(19) . . . . ?
C37 P3 C31 C36 43.3(2) . . . . ?
C37 C38 C39 C40 1.3(4) . . . . ?
C38 C37 C42 C41 2.4(4) . . . . ?
C38 C39 C40 C41 1.5(4) . . . . ?
C39 C40 C41 C42 -2.3(5) . . . . ?
C40 C41 C42 C37 0.4(4) . . . . ?
C42 C37 C38 C39 -3.2(4) . . . . ?
C43 N3 B3 P3 -61.5(2) . . . . ?
C44 N3 B3 P3 179.93(16) . . . . ?
C45 N3 B3 P3 61.5(2) . . . . ?
B1 P1 C1 C2 172.35(17) . . . . ?
B1 P1 C1 C6 -4.9(2) . . . . ?
B1 P1 C7 C8 55.94(19) . . . . ?
B1 P1 C7 C12 -120.80(18) . . . . ?
B2 P2 C16 C17 134.1(2) . . . . ?
B2 P2 C16 C21 -51.1(2) . . . . ?
B2 P2 C22 C23 112.6(2) . . . . ?
B2 P2 C22 C27 -58.9(2) . . . . ?
B3 P3 C31 C32 -30.5(2) . . . . ?
B3 P3 C31 C36 154.27(19) . . . . ?
B3 P3 C37 C38 -34.6(2) . . . . ?
B3 P3 C37 C42 143.85(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.837 0.000 0.500 460.7 91.3 '2 dcm'
2 0.050 0.139 0.763 7.2 0.0 ?
3 0.050 0.361 0.263 7.2 0.0 ?
4 0.427 0.500 0.000 460.7 91.3 '2 dcm'
5 -0.050 0.639 0.738 7.2 0.0 ?
6 -0.050 0.861 0.237 7.2 0.0 ?
7 0.133 0.634 0.504 9.1 0.0 ?
8 0.133 0.866 0.004 9.1 0.0 ?
9 0.483 0.727 0.658 8.1 0.0 ?
10 0.483 0.773 0.158 8.1 0.0 ?
11 0.517 0.227 0.842 8.1 0.0 ?
12 0.517 0.273 0.342 8.1 0.0 ?
13 0.867 0.134 -0.004 9.1 0.0 ?
14 0.867 0.366 0.496 9.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.032
_oxdiff_exptl_absorpt_empirical_full_min 0.490
_vrf_PLAT910_hulk218             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note  
RESPONSE: The missing reflections are, due to the large unit cell, hidden behind
the beamstop. 
;
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1994659'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_formula_moiety         'C15 H21 Ag B N P, B F4'
_chemical_formula_sum            'C15 H21 Ag B2 F4 N P'
_chemical_formula_weight         451.825
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'Ag1 C15 P1 B2 F4 N1 H21'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ag 0.17562 4.27092 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07536 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30359 0.43700 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   11.1197(2)
_cell_length_b                   12.5198(2)
_cell_length_c                   12.7040(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1768.61(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3759
_cell_measurement_temperature    123.05(10)
_cell_measurement_theta_max      66.3483
_cell_measurement_theta_min      3.4761
_exptl_absorpt_coefficient_mu    10.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       needle
_exptl_crystal_F_000             909.178
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -8.00 1.99 0.0312
0.00 8.00 -1.99 0.0098
6.98 0.98 3.02 0.0966
-6.98 -0.98 -3.02 0.1116
-3.00 0.99 7.98 0.0371
3.00 -0.99 -7.98 0.0541
-3.99 6.01 -3.00 0.0505
-1.00 8.00 1.01 0.0161
0.00 1.99 7.99 0.0197
0.00 -1.99 -7.99 0.0197
0.00 -4.01 6.99 0.0187

_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.0393
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5953
_diffrn_reflns_point_group_measured_fraction_full 0.9430
_diffrn_reflns_point_group_measured_fraction_max 0.9430
_diffrn_reflns_theta_full        66.4518
_diffrn_reflns_theta_max         66.45
_diffrn_reflns_theta_min         4.96
_diffrn_ambient_temperature      123.05(10)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   15.00  114.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   77.0000 -120.0000 198

#__ type_ start__ end____ width___ exp.time_
  2 omega   49.00   75.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431 -134.0000  -13.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega -109.00  -84.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  135.0000 -127.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega   15.00   44.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega   66.00  166.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  150.0000 200

#__ type_ start__ end____ width___ exp.time_
  6 omega   76.00  113.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   77.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   68.00  100.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -134.0000  -13.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00   64.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 10 omega   86.00  123.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 11 omega   50.00  102.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
 12 omega   12.00   26.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000    0.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1301840000
_diffrn_orient_matrix_UB_12      0.0090153000
_diffrn_orient_matrix_UB_13      0.0404866000
_diffrn_orient_matrix_UB_21      0.0473722000
_diffrn_orient_matrix_UB_22      -0.0229312000
_diffrn_orient_matrix_UB_23      -0.1116689000
_diffrn_orient_matrix_UB_31      -0.0007046000
_diffrn_orient_matrix_UB_32      0.1205717000
_diffrn_orient_matrix_UB_33      -0.0243859000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.870
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                2768
_reflns_number_total             2926
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.2089
_refine_diff_density_min         -0.6691
_refine_diff_density_rms         0.0910
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.424(11)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             8.9172
_refine_ls_goodness_of_fit_ref   1.0323
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.0318
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0906
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.576(11)
 0.424(11)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F2-B2 \\sim F4B-B2 \\sim F3A-B2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
F4B \\sim F4A \\sim F3B \\sim F3A: within 1.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.8A
5. Others
 Sof(F4B)=Sof(F3B)=1-FVAR(1)
 Sof(F4A)=Sof(F3A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C11(H11), C7(H7), C14(H14), C8(H8), C9(H9), C5(H5), C13(H13),
 C6(H6), C12(H12)
6.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ag1 Ag 0.39463(3) 0.26441(3) 0.44845(3) 0.03945(14) Uani 1.000000 . . .
P1 P 0.55481(9) 0.26542(9) 0.57577(8) 0.0222(2) Uani 1.000000 . . .
F1 F 0.3580(2) 0.2554(2) 0.1487(2) 0.0377(6) Uani 1.000000 . . .
F2 F 0.5567(3) 0.2510(3) 0.1066(2) 0.0450(8) Uani 1.000000 D . .
F4A F 0.4946(11) 0.310(3) 0.2701(17) 0.052(5) Uani 0.62(8) . U 1
N1 N 0.4161(4) 0.2213(3) 0.7777(3) 0.0296(8) Uani 1.000000 . . .
F3A F 0.4869(14) 0.1365(15) 0.224(2) 0.057(4) Uani 0.62(8) D U 1
C15 C 0.7562(5) 0.3954(4) 0.6167(4) 0.0268(10) Uani 1.000000 . . .
H15 H 0.7664(5) 0.3542(4) 0.6788(4) 0.0322(12) Uiso 1.000000 R . .
C10 C 0.6609(4) 0.3743(3) 0.5480(4) 0.0248(9) Uani 1.000000 . . .
C4 C 0.6528(4) 0.1479(3) 0.5580(4) 0.0243(9) Uani 1.000000 . . .
C11 C 0.6479(5) 0.4357(3) 0.4565(5) 0.0312(10) Uani 1.000000 . . .
H11 H 0.5837(5) 0.4216(3) 0.4091(5) 0.0374(12) Uiso 1.000000 R . .
C7 C 0.7990(5) -0.0306(4) 0.5287(5) 0.0401(14) Uani 1.000000 . . .
H7 H 0.8483(5) -0.0917(4) 0.5184(5) 0.0482(16) Uiso 1.000000 R . .
C14 C 0.8361(5) 0.4778(4) 0.5927(4) 0.0326(11) Uani 1.000000 . . .
H14 H 0.9002(5) 0.4932(4) 0.6398(4) 0.0391(14) Uiso 1.000000 R . .
C8 C 0.7160(5) -0.0016(4) 0.4519(6) 0.0401(12) Uani 1.000000 . . .
H8 H 0.7092(5) -0.0428(4) 0.3894(6) 0.0481(15) Uiso 1.000000 R . .
C9 C 0.6431(4) 0.0873(4) 0.4662(5) 0.0319(11) Uani 1.000000 . . .
H9 H 0.5866(4) 0.1068(4) 0.4135(5) 0.0383(14) Uiso 1.000000 R . .
C1 C 0.4077(5) 0.2491(5) 0.8911(4) 0.0410(12) Uani 1.000000 . . .
H1a H 0.344(3) 0.207(3) 0.9240(8) 0.0615(18) Uiso 1.000000 GR . .
H1b H 0.4846(14) 0.234(3) 0.9256(8) 0.0615(18) Uiso 1.000000 GR . .
H1c H 0.389(4) 0.3252(9) 0.8984(4) 0.0615(18) Uiso 1.000000 GR . .
C5 C 0.7365(5) 0.1182(4) 0.6368(4) 0.0301(11) Uani 1.000000 . . .
H5 H 0.7430(5) 0.1579(4) 0.7002(4) 0.0361(13) Uiso 1.000000 R . .
C13 C 0.8237(5) 0.5372(4) 0.5020(5) 0.0377(12) Uani 1.000000 . . .
H13 H 0.8803(5) 0.5916(4) 0.4859(5) 0.0452(15) Uiso 1.000000 R . .
C6 C 0.8101(5) 0.0283(4) 0.6190(5) 0.0358(12) Uani 1.000000 . . .
H6 H 0.8681(5) 0.0083(4) 0.6702(5) 0.0430(15) Uiso 1.000000 R . .
C12 C 0.7294(5) 0.5176(4) 0.4352(5) 0.0360(12) Uani 1.000000 . . .
H12 H 0.7195(5) 0.5601(4) 0.3739(5) 0.0432(15) Uiso 1.000000 R . .
C2 C 0.4439(5) 0.1052(4) 0.7689(5) 0.0406(13) Uani 1.000000 . . .
H2a H 0.5265(15) 0.0922(6) 0.793(3) 0.0609(19) Uiso 1.000000 GR . .
H2b H 0.388(3) 0.0645(5) 0.813(3) 0.0609(19) Uiso 1.000000 GR . .
H2c H 0.436(4) 0.0826(8) 0.6954(8) 0.0609(19) Uiso 1.000000 GR . .
C3 C 0.2965(4) 0.2432(5) 0.7286(4) 0.0424(12) Uani 1.000000 . . .
H3a H 0.2348(8) 0.200(3) 0.764(2) 0.0636(19) Uiso 1.000000 GR . .
H3b H 0.2770(19) 0.3191(9) 0.736(3) 0.0636(19) Uiso 1.000000 GR . .
H3c H 0.2994(13) 0.225(3) 0.6537(9) 0.0636(19) Uiso 1.000000 GR . .
B1 B 0.5207(5) 0.2933(4) 0.7266(4) 0.0280(11) Uani 1.000000 . . .
B2 B 0.4730(5) 0.2451(5) 0.1859(4) 0.0306(11) Uani 1.000000 D . .
H1d H 0.594(5) 0.266(4) 0.775(5) 0.0367(13) Uiso 1.000000 R . .
H1e H 0.496(5) 0.373(4) 0.726(4) 0.024(13) Uiso 1.000000 . . .
F4B F 0.4970(18) 0.351(4) 0.235(5) 0.058(9) Uani 0.38(8) D U 2
F3B F 0.483(3) 0.175(6) 0.258(4) 0.067(12) Uani 0.38(8) . U 2


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 P1 2.4059(10) . ?
Ag1 F4A 2.59(3) . ?
Ag1 C15 2.657(5) 2_456 ?
Ag1 C5 2.535(5) 2_456 ?
P1 C10 1.837(4) . ?
P1 C4 1.845(4) . ?
P1 B1 1.984(6) . ?
F1 B2 1.369(6) . ?
F2 B2 1.374(6) . ?
F4A B2 1.363(13) . ?
N1 C1 1.485(6) . ?
N1 C2 1.490(6) . ?
N1 C3 1.494(6) . ?
N1 B1 1.608(6) . ?
F3A B2 1.450(13) . ?
C15 C10 1.397(7) . ?
C15 C14 1.395(7) . ?
C10 C11 1.401(8) . ?
C4 C9 1.395(7) . ?
C4 C5 1.417(7) . ?
C11 C12 1.395(7) . ?
C7 C8 1.391(9) . ?
C7 C6 1.369(8) . ?
C14 C13 1.379(8) . ?
C8 C9 1.388(7) . ?
C5 C6 1.410(8) . ?
C13 C12 1.371(9) . ?
B2 F4B 1.49(2) . ?
B2 F3B 1.28(3) . ?

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
C15 Ag1 P1 129.96(11) 2_456 . ?
C5 Ag1 P1 142.91(13) 2_456 . ?
C5 Ag1 C15 84.36(16) 2_456 2_456 ?
C10 P1 Ag1 110.50(17) . . ?
C4 P1 Ag1 110.53(17) . . ?
C4 P1 C10 100.92(18) . . ?
B1 P1 Ag1 120.57(17) . . ?
B1 P1 C10 100.2(2) . . ?
B1 P1 C4 111.8(2) . . ?
B2 F4A Ag1 119(2) . . ?
C2 N1 C1 108.3(4) . . ?
C3 N1 C1 107.8(4) . . ?
C3 N1 C2 109.4(4) . . ?
B1 N1 C1 107.8(4) . . ?
B1 N1 C2 111.5(4) . . ?
B1 N1 C3 111.8(4) . . ?
C10 C15 Ag1 95.9(3) . 2_556 ?
C14 C15 Ag1 96.9(3) . 2_556 ?
C14 C15 C10 119.1(5) . . ?
C15 C10 P1 120.5(4) . . ?
C11 C10 P1 120.0(4) . . ?
C11 C10 C15 119.5(4) . . ?
C9 C4 P1 119.4(4) . . ?
C5 C4 P1 120.7(4) . . ?
C5 C4 C9 119.9(4) . . ?
C12 C11 C10 119.8(5) . . ?
C6 C7 C8 120.4(5) . . ?
C13 C14 C15 121.2(5) . . ?
C9 C8 C7 120.3(6) . . ?
C8 C9 C4 120.0(5) . . ?
C4 C5 Ag1 90.1(3) . 2_556 ?
C6 C5 Ag1 89.5(3) . 2_556 ?
C6 C5 C4 118.5(5) . . ?
C12 C13 C14 119.8(5) . . ?
C5 C6 C7 120.8(5) . . ?
C13 C12 C11 120.5(5) . . ?
N1 B1 P1 115.4(3) . . ?
F2 B2 F1 112.0(4) . . ?
F3A B2 F4A 106.1(8) . . ?
F3B B2 F4B 107.4(13) . . ?

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 C15 C10 P1 78.0(2) 2_556 . . . ?
Ag1 C15 C10 C11 -100.9(3) 2_556 . . . ?
Ag1 C15 C14 C13 99.6(3) 2_556 . . . ?
Ag1 C5 C4 P1 -89.87(19) 2_556 . . . ?
Ag1 C5 C4 C9 90.7(3) 2_556 . . . ?
Ag1 C5 C6 C7 -91.4(3) 2_556 . . . ?
P1 C10 C15 C14 179.2(4) . . . . ?
P1 C10 C11 C12 -179.3(4) . . . . ?
P1 C4 C9 C8 -179.8(4) . . . . ?
P1 C4 C5 C6 -179.4(4) . . . . ?
P1 B1 N1 C1 177.1(4) . . . . ?
P1 B1 N1 C2 58.3(4) . . . . ?
P1 B1 N1 C3 -64.6(4) . . . . ?
C15 C10 C11 C12 -0.4(5) . . . . ?
C15 C14 C13 C12 1.9(6) . . . . ?
C10 C11 C12 C13 1.3(6) . . . . ?
C4 C9 C8 C7 -0.1(6) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C11 C12 C13 C14 -2.0(6) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
F2 B2 1 1
F3A B2 1 1
F4B B2 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4369 0.0471 0.0631

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.576(11)
2 0.424(11)

