# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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-Ag-1_BF4
_database_code_depnum_ccdc_archive 'CCDC 2126429'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2019-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Ag3 N12, 3(B F4)'
_chemical_formula_sum            'C42 H48 Ag3 B3 F12 N12'
_chemical_formula_weight         1304.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H48 N12 Ag3 B3 F12'
_chemical_oxdiff_usercomment     'ACN, DMSO, vapor diffusion, MeOH'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.594(2)
_cell_length_b                   10.9898(7)
_cell_length_c                   34.777(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.075(10)
_cell_angle_gamma                90
_cell_volume                     11432.6(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2793
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      73.8230
_cell_measurement_theta_min      2.9310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.858
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 -3 -7 0.0141
13 3 7 0.0141
14 -6 -6 0.0292
-14 6 6 0.0292
-9 1 -14 0.0250
-20 0 18 0.0250
20 0 -18 0.0250
12 6 -8 0.0244
-12 -6 8 0.0244
8 -1 15 0.0164

_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.028
_exptl_crystal_size_rad          0.022
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
-13.0102 -2.9973 -6.9682 -0.1263 -0.5323 0.8108
13.0102 2.9973 6.9682 0.1263 0.5323 -0.8108
13.9882 -5.9924 -5.9973 -0.1783 -0.8289 -0.6328
-13.9882 5.9924 5.9973 0.1783 0.8289 0.6328
-9.0211 1.0017 -13.9537 -0.5349 -0.0384 0.8503
-19.9694 -0.0064 17.9715 0.8517 0.1032 0.5330
19.9694 0.0064 -17.9715 -0.8517 -0.1032 -0.5330
11.9869 5.9984 -7.9909 -0.5491 0.7892 -0.3141
-11.9869 -5.9984 7.9909 0.5491 -0.7892 0.3141
8.0228 -1.0020 14.9520 0.5815 0.0446 -0.8264

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            25435
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.057
_diffrn_reflns_theta_min         2.955
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -14.00   1.00   15.00    --  -41.65 -57.00 150.00  100
  2  ω   -116.00 -17.00   1.00   15.00    --  -41.65 -37.00 -60.00   99
  3  ω      1.00  83.00   1.00   15.00    --   41.65 -99.00  90.00   82
  4  ω     86.00 178.00   1.00   60.00    --  112.00  45.00 120.00   92
  5  ω     29.00 109.00   1.00   60.00    --  112.00 -94.00 -60.00   80
  6  ω     36.00 134.00   1.00   60.00    --  112.00 -77.00  60.00   98
  7  ω    103.00 178.00   1.00   60.00    --  112.00 111.00 150.00   75
  8  ω     62.00 109.00   1.00   60.00    --  112.00 -94.00-180.00   47
  9  ω     39.00 137.00   1.00   60.00    --  112.00 -30.00 120.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0061797000
_diffrn_orient_matrix_UB_12      -0.0252225000
_diffrn_orient_matrix_UB_13      0.0405154000
_diffrn_orient_matrix_UB_21      0.0038766000
_diffrn_orient_matrix_UB_22      0.1372703000
_diffrn_orient_matrix_UB_23      0.0101006000
_diffrn_orient_matrix_UB_31      -0.0509919000
_diffrn_orient_matrix_UB_32      0.0135802000
_diffrn_orient_matrix_UB_33      -0.0269961000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                6167
_reflns_number_total             11643
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11643
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.016
_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)+(0.0873P)²+7.1537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.2068
_refine_special_details          ?
_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. Rigid body (RIGU) restrains
 F142, F143, F144, F145, B141
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 F132, F133, F134, F135, B131
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
3. Others
 Sof(B141)=Sof(F142)=Sof(F143)=Sof(F144)=Sof(F145)=1-FVAR(1)
 Sof(F132)=Sof(F133)=Sof(F134)=Sof(F135)=Sof(B131)=FVAR(1)
4.a Free rotating group:
 B141(F142,F143,F144,F145)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B), C121(H12A,H12B), C131(H13A,
 H13B), C141(H14A,H14B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C16(H16), C23(H23), C25(H25), C26(H26), C33(H33),
 C35(H35), C36(H36), C123(H123), C125(H125), C126(H126), C133(H133), C135(H135),
  C136(H136), C143(H143), C145(H145), C146(H146)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C117(H11C,H11D,H11E),
 C118(H11F,H11G,H11H), C119(H11I,H11J,H11K)
;
_atom_sites_solution_hydrogens   geom
_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
Ag1 Ag 0.29827(2) 0.91962(12) 0.30301(3) 0.0848(4) Uani 1 1 d . . . . .
Ag2 Ag 0.49461(2) 0.85839(8) 0.48296(2) 0.0599(2) Uani 1 1 d . . . . .
Ag3 Ag 0.38926(3) 0.36811(7) 0.39412(3) 0.0615(2) Uani 1 1 d . . . . .
F112 F 0.20139(19) 0.2792(6) 0.44353(18) 0.0654(16) Uani 1 1 d . . . . .
F113 F 0.1708(2) 0.3050(5) 0.3720(2) 0.0728(17) Uani 1 1 d . . . . .
F114 F 0.21755(17) 0.1487(6) 0.4026(2) 0.0769(19) Uani 1 1 d . . . . .
F115 F 0.14901(17) 0.1477(6) 0.3985(2) 0.0670(16) Uani 1 1 d . . . . .
F122 F 0.4203(3) 1.0870(10) 0.4364(3) 0.132(4) Uani 1 1 d . . . . .
F123 F 0.4183(3) 0.9423(12) 0.3885(4) 0.156(4) Uani 1 1 d . . . . .
F124 F 0.3630(3) 1.0906(7) 0.3708(3) 0.099(2) Uani 1 1 d . . . . .
F125 F 0.3705(3) 0.9268(12) 0.4156(3) 0.169(5) Uani 1 1 d . . . . .
F132 F 0.5621(4) 0.1638(9) 0.2837(3) 0.057(3) Uani 0.606(11) 1 d . U P A 1
F133 F 0.5483(4) 0.2351(11) 0.3382(4) 0.054(3) Uani 0.606(11) 1 d . U P A 1
F134 F 0.5908(3) 0.3393(9) 0.3156(3) 0.062(3) Uani 0.606(11) 1 d . U P A 1
F135 F 0.6187(4) 0.1721(12) 0.3528(3) 0.081(4) Uani 0.606(11) 1 d . U P A 1
N12 N 0.3775(2) 0.9240(7) 0.2376(2) 0.0404(15) Uani 1 1 d . . . . .
N14 N 0.3361(2) 0.9565(9) 0.2699(3) 0.058(2) Uani 1 1 d . . . . .
N22 N 0.5561(2) 0.8182(7) 0.4012(2) 0.0400(16) Uani 1 1 d . . . . .
N24 N 0.5330(2) 0.8363(7) 0.4499(2) 0.0458(18) Uani 1 1 d . . . . .
N32 N 0.4429(2) 0.3900(6) 0.3045(2) 0.0425(16) Uani 1 1 d . . . . .
N34 N 0.4158(3) 0.3538(7) 0.3498(3) 0.056(2) Uani 1 1 d . . . . .
N122 N 0.3173(2) 0.3998(6) 0.4675(2) 0.0379(15) Uani 1 1 d . . . . .
N124 N 0.3549(3) 0.3569(7) 0.4316(3) 0.0521(19) Uani 1 1 d . . . . .
N132 N 0.4161(2) 0.8563(7) 0.5496(2) 0.0410(15) Uani 1 1 d . . . . .
N134 N 0.4643(2) 0.8579(8) 0.5234(3) 0.054(2) Uani 1 1 d . . . . .
N142 N 0.2284(2) 0.8595(7) 0.3770(2) 0.0441(17) Uani 1 1 d . . . . .
N144 N 0.2552(2) 0.8844(12) 0.3304(3) 0.085(4) Uani 1 1 d . . . . .
C1 C 0.4370(2) 0.6591(8) 0.2566(2) 0.0386(19) Uani 1 1 d . . . . .
C2 C 0.4710(2) 0.5847(8) 0.2875(3) 0.0366(17) Uani 1 1 d . . . . .
C3 C 0.5080(2) 0.6344(8) 0.3208(2) 0.0361(17) Uani 1 1 d . . . . .
C4 C 0.5134(3) 0.7615(8) 0.3238(3) 0.0377(18) Uani 1 1 d . . . . .
C5 C 0.4809(2) 0.8379(8) 0.2938(2) 0.0363(18) Uani 1 1 d . . . . .
C6 C 0.4430(3) 0.7883(8) 0.2594(3) 0.0393(19) Uani 1 1 d . . . . .
C7 C 0.3954(3) 0.6051(9) 0.2218(3) 0.051(2) Uani 1 1 d . . . . .
H7A H 0.4013 0.5770 0.1988 0.076 Uiso 1 1 calc GR . . . .
H7B H 0.3723 0.6657 0.2110 0.076 Uiso 1 1 calc GR . . . .
H7C H 0.3859 0.5379 0.2333 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.5429(3) 0.5545(9) 0.3552(3) 0.051(2) Uani 1 1 d . . . . .
H8A H 0.5297 0.4779 0.3563 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.5538 0.5941 0.3828 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.5672 0.5409 0.3485 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.4849(3) 0.9735(8) 0.2991(3) 0.050(2) Uani 1 1 d . . . . .
H9A H 0.5020 1.0045 0.2853 0.074 Uiso 1 1 calc GR . . . .
H9B H 0.4997 0.9934 0.3293 0.074 Uiso 1 1 calc GR . . . .
H9C H 0.4557 1.0094 0.2860 0.074 Uiso 1 1 calc GR . . . .
C11 C 0.4099(3) 0.8689(8) 0.2252(3) 0.0413(18) Uani 1 1 d . . . . .
H11A H 0.4259 0.9332 0.2189 0.050 Uiso 1 1 calc R . . . .
H11B H 0.3939 0.8218 0.1990 0.050 Uiso 1 1 calc R . . . .
C13 C 0.3660(3) 0.8845(10) 0.2677(3) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.3776 0.8156 0.2846 0.068 Uiso 1 1 calc R . . . .
C15 C 0.3275(4) 1.0436(10) 0.2404(5) 0.082(4) Uani 1 1 d . . . . .
H15 H 0.3072 1.1069 0.2346 0.098 Uiso 1 1 calc R . . . .
C16 C 0.3537(4) 1.0243(11) 0.2198(4) 0.081(4) Uani 1 1 d . . . . .
H16 H 0.3546 1.0715 0.1980 0.097 Uiso 1 1 calc R . . . .
C21 C 0.5556(3) 0.8143(8) 0.3584(3) 0.0402(18) Uani 1 1 d . . . . .
H21A H 0.5807 0.7662 0.3606 0.048 Uiso 1 1 calc R . . . .
H21B H 0.5593 0.8962 0.3501 0.048 Uiso 1 1 calc R . . . .
C23 C 0.5207(3) 0.8346(9) 0.4082(3) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.4915 0.8436 0.3867 0.061 Uiso 1 1 calc R . . . .
C25 C 0.5788(3) 0.8211(10) 0.4708(3) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.5968 0.8198 0.5005 0.062 Uiso 1 1 calc R . . . .
C26 C 0.5930(3) 0.8084(9) 0.4400(3) 0.049(2) Uani 1 1 d . . . . .
H26 H 0.6222 0.7955 0.4446 0.058 Uiso 1 1 calc R . . . .
C31 C 0.4657(3) 0.4470(9) 0.2818(3) 0.047(2) Uani 1 1 d . . . . .
H31A H 0.4491 0.4288 0.2513 0.057 Uiso 1 1 calc R . . . .
H31B H 0.4952 0.4107 0.2922 0.057 Uiso 1 1 calc R . . . .
C33 C 0.4348(3) 0.4360(9) 0.3359(3) 0.056(3) Uani 1 1 d . . . . .
H33 H 0.4417 0.5150 0.3465 0.067 Uiso 1 1 calc R . . . .
C35 C 0.4104(4) 0.2519(9) 0.3262(4) 0.071(3) Uani 1 1 d . . . . .
H35 H 0.3973 0.1796 0.3286 0.085 Uiso 1 1 calc R . . . .
C36 C 0.4277(4) 0.2741(9) 0.2981(4) 0.065(3) Uani 1 1 d . . . . .
H36 H 0.4289 0.2194 0.2782 0.078 Uiso 1 1 calc R . . . .
C111 C 0.2653(2) 0.6576(7) 0.4550(3) 0.0335(17) Uani 1 1 d . . . . .
C112 C 0.2655(2) 0.7844(7) 0.4528(2) 0.0323(16) Uani 1 1 d . . . . .
C113 C 0.3014(2) 0.8531(7) 0.4838(2) 0.0298(15) Uani 1 1 d . . . . .
C114 C 0.3362(2) 0.7940(7) 0.5173(2) 0.0321(16) Uani 1 1 d . . . . .
C115 C 0.3362(2) 0.6652(7) 0.5209(2) 0.0352(17) Uani 1 1 d . . . . .
C116 C 0.2998(3) 0.5998(7) 0.4893(3) 0.0366(18) Uani 1 1 d . . . . .
C117 C 0.2281(3) 0.5872(8) 0.4204(3) 0.046(2) Uani 1 1 d . . . . .
H11C H 0.2043 0.5769 0.4282 0.068 Uiso 1 1 calc GR . . . .
H11D H 0.2389 0.5089 0.4173 0.068 Uiso 1 1 calc GR . . . .
H11E H 0.2171 0.6307 0.3936 0.068 Uiso 1 1 calc GR . . . .
C118 C 0.3033(3) 0.9895(7) 0.4798(3) 0.0399(18) Uani 1 1 d . . . . .
H11F H 0.2824 1.0140 0.4511 0.060 Uiso 1 1 calc GR . . . .
H11G H 0.3329 1.0130 0.4852 0.060 Uiso 1 1 calc GR . . . .
H11H H 0.2958 1.0282 0.5003 0.060 Uiso 1 1 calc GR . . . .
C119 C 0.3746(3) 0.5995(9) 0.5571(3) 0.049(2) Uani 1 1 d . . . . .
H11I H 0.4012 0.6479 0.5668 0.073 Uiso 1 1 calc GR . . . .
H11J H 0.3793 0.5225 0.5468 0.073 Uiso 1 1 calc GR . . . .
H11K H 0.3676 0.5864 0.5806 0.073 Uiso 1 1 calc GR . . . .
C121 C 0.2997(3) 0.4624(8) 0.4935(3) 0.047(2) Uani 1 1 d . . . . .
H12A H 0.3174 0.4403 0.5236 0.057 Uiso 1 1 calc R . . . .
H12B H 0.2693 0.4351 0.4847 0.057 Uiso 1 1 calc R . . . .
C123 C 0.3462(3) 0.4414(8) 0.4533(3) 0.051(2) Uani 1 1 d . . . . .
H123 H 0.3582 0.5194 0.4582 0.061 Uiso 1 1 calc R . . . .
C125 C 0.3303(3) 0.2567(8) 0.4311(3) 0.046(2) Uani 1 1 d . . . . .
H125 H 0.3294 0.1831 0.4174 0.056 Uiso 1 1 calc R . . . .
C126 C 0.3074(3) 0.2832(8) 0.4541(3) 0.049(2) Uani 1 1 d . . . . .
H126 H 0.2887 0.2311 0.4594 0.059 Uiso 1 1 calc R . . . .
C131 C 0.3739(2) 0.8648(9) 0.5525(2) 0.0396(18) Uani 1 1 d . . . . .
H13A H 0.3653 0.9497 0.5507 0.048 Uiso 1 1 calc R . . . .
H13B H 0.3786 0.8344 0.5804 0.048 Uiso 1 1 calc R . . . .
C133 C 0.4216(3) 0.8632(9) 0.5138(3) 0.046(2) Uani 1 1 d . . . . .
H133 H 0.3984 0.8707 0.4859 0.055 Uiso 1 1 calc R . . . .
C135 C 0.4869(3) 0.8471(9) 0.5681(3) 0.049(2) Uani 1 1 d . . . . .
H135 H 0.5178 0.8399 0.5841 0.058 Uiso 1 1 calc R . . . .
C136 C 0.4580(3) 0.8483(9) 0.5846(3) 0.047(2) Uani 1 1 d . . . . .
H136 H 0.4646 0.8447 0.6136 0.056 Uiso 1 1 calc R . . . .
C141 C 0.2256(2) 0.8501(8) 0.4177(2) 0.0376(18) Uani 1 1 d . . . . .
H14A H 0.1985 0.8070 0.4125 0.045 Uiso 1 1 calc R . . . .
H14B H 0.2237 0.9313 0.4277 0.045 Uiso 1 1 calc R . . . .
C143 C 0.2654(3) 0.8730(12) 0.3721(3) 0.068(3) Uani 1 1 d . . . . .
H143 H 0.2943 0.8742 0.3946 0.082 Uiso 1 1 calc R . . . .
C145 C 0.2099(3) 0.8742(13) 0.3084(3) 0.075(4) Uani 1 1 d . . . . .
H145 H 0.1932 0.8754 0.2785 0.090 Uiso 1 1 calc R . . . .
C146 C 0.1930(3) 0.8618(11) 0.3371(3) 0.060(3) Uani 1 1 d . . . . .
H146 H 0.1630 0.8560 0.3307 0.072 Uiso 1 1 calc R . . . .
B111 B 0.1847(3) 0.2205(8) 0.4046(3) 0.037(2) Uani 1 1 d . . . . .
B121 B 0.3937(4) 1.0187(17) 0.4039(4) 0.075(4) Uani 1 1 d . . . . .
B131 B 0.5793(6) 0.2188(17) 0.3225(5) 0.041(3) Uani 0.606(11) 1 d . U P A 1
B141 B 0.5789(3) 0.2098(8) 0.3257(3) 0.048(4) Uani 0.394(11) 1 d . U P A 2
F142 F 0.5776(5) 0.2115(13) 0.2848(3) 0.079(5) Uani 0.394(11) 1 d G U P A 2
F143 F 0.5365(3) 0.2391(13) 0.3217(5) 0.054(5) Uani 0.394(11) 1 d G U P A 2
F144 F 0.6102(4) 0.2953(9) 0.3525(4) 0.075(5) Uani 0.394(11) 1 d G U P A 2
F145 F 0.5912(3) 0.0935(8) 0.3438(3) 0.038(3) Uani 0.394(11) 1 d G 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
Ag1 N14 2.108(7) . ?
Ag1 N144 2.100(7) . ?
Ag2 Ag2 3.2913(18) 5_676 ?
Ag2 N24 2.096(6) . ?
Ag2 N134 2.080(7) . ?
Ag3 N34 2.109(7) . ?
Ag3 N124 2.102(7) . ?
F112 B111 1.368(11) . ?
F113 B111 1.373(11) . ?
F114 B111 1.386(11) . ?
F115 B111 1.375(10) . ?
F122 B121 1.312(17) . ?
F123 B121 1.442(17) . ?
F124 B121 1.390(15) . ?
F125 B121 1.442(17) . ?
F132 B131 1.346(18) . ?
F133 B131 1.389(18) . ?
F134 B131 1.43(2) . ?
F135 B131 1.36(2) . ?
N12 C11 1.474(9) . ?
N12 C13 1.341(10) . ?
N12 C16 1.337(12) . ?
N14 C13 1.307(12) . ?
N14 C15 1.335(13) . ?
N22 C21 1.482(10) . ?
N22 C23 1.332(10) . ?
N22 C26 1.358(11) . ?
N24 C23 1.315(11) . ?
N24 C25 1.381(11) . ?
N32 C31 1.466(10) . ?
N32 C33 1.340(10) . ?
N32 C36 1.352(11) . ?
N34 C33 1.318(11) . ?
N34 C35 1.352(12) . ?
N122 C121 1.460(10) . ?
N122 C123 1.352(10) . ?
N122 C126 1.353(11) . ?
N124 C123 1.311(11) . ?
N124 C125 1.371(11) . ?
N132 C131 1.468(9) . ?
N132 C133 1.345(10) . ?
N132 C136 1.381(11) . ?
N134 C133 1.316(10) . ?
N134 C135 1.388(11) . ?
N142 C141 1.464(9) . ?
N142 C143 1.335(10) . ?
N142 C146 1.356(10) . ?
N144 C143 1.335(12) . ?
N144 C145 1.360(12) . ?
C1 C2 1.418(11) . ?
C1 C6 1.432(12) . ?
C1 C7 1.493(11) . ?
C2 C3 1.369(11) . ?
C2 C31 1.527(12) . ?
C3 C4 1.407(12) . ?
C3 C8 1.517(12) . ?
C4 C5 1.395(11) . ?
C4 C21 1.497(11) . ?
C5 C6 1.401(12) . ?
C5 C9 1.500(12) . ?
C6 C11 1.494(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.379(14) . ?
C16 H16 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.364(12) . ?
C26 H26 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.365(14) . ?
C36 H36 0.9300 . ?
C111 C112 1.396(10) . ?
C111 C116 1.382(11) . ?
C111 C117 1.497(11) . ?
C112 C113 1.416(10) . ?
C112 C141 1.522(11) . ?
C113 C114 1.381(10) . ?
C113 C118 1.510(10) . ?
C114 C115 1.421(11) . ?
C114 C131 1.516(11) . ?
C115 C116 1.412(11) . ?
C115 C119 1.515(11) . ?
C116 C121 1.517(11) . ?
C117 H11C 0.9600 . ?
C117 H11D 0.9600 . ?
C117 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C118 H11G 0.9600 . ?
C118 H11H 0.9600 . ?
C119 H11I 0.9600 . ?
C119 H11J 0.9600 . ?
C119 H11K 0.9600 . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C123 H123 0.9300 . ?
C125 H125 0.9300 . ?
C125 C126 1.371(12) . ?
C126 H126 0.9300 . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C133 H133 0.9300 . ?
C135 H135 0.9300 . ?
C135 C136 1.337(11) . ?
C136 H136 0.9300 . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C143 H143 0.9300 . ?
C145 H145 0.9300 . ?
C145 C146 1.363(12) . ?
C146 H146 0.9300 . ?
B141 F142 1.4018 . ?
B141 F143 1.4029 . ?
B141 F144 1.4025 . ?
B141 F145 1.4023 . ?

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
N144 Ag1 N14 174.6(3) . . ?
N24 Ag2 Ag2 108.2(2) . 5_676 ?
N134 Ag2 Ag2 76.5(2) . 5_676 ?
N134 Ag2 N24 169.8(3) . . ?
N124 Ag3 N34 169.5(3) . . ?
C13 N12 C11 127.6(8) . . ?
C16 N12 C11 124.7(8) . . ?
C16 N12 C13 107.7(8) . . ?
C13 N14 Ag1 125.9(7) . . ?
C13 N14 C15 107.0(8) . . ?
C15 N14 Ag1 125.8(6) . . ?
C23 N22 C21 125.8(7) . . ?
C23 N22 C26 108.4(7) . . ?
C26 N22 C21 125.7(7) . . ?
C23 N24 Ag2 130.0(6) . . ?
C23 N24 C25 107.0(7) . . ?
C25 N24 Ag2 122.9(6) . . ?
C33 N32 C31 128.9(7) . . ?
C33 N32 C36 106.7(8) . . ?
C36 N32 C31 124.4(7) . . ?
C33 N34 Ag3 130.8(6) . . ?
C33 N34 C35 107.3(8) . . ?
C35 N34 Ag3 121.5(6) . . ?
C123 N122 C121 128.9(7) . . ?
C123 N122 C126 107.4(7) . . ?
C126 N122 C121 123.6(7) . . ?
C123 N124 Ag3 130.1(6) . . ?
C123 N124 C125 106.7(7) . . ?
C125 N124 Ag3 122.4(6) . . ?
C133 N132 C131 127.2(7) . . ?
C133 N132 C136 107.8(7) . . ?
C136 N132 C131 124.9(7) . . ?
C133 N134 Ag2 129.7(6) . . ?
C133 N134 C135 105.6(7) . . ?
C135 N134 Ag2 124.7(5) . . ?
C143 N142 C141 127.1(8) . . ?
C143 N142 C146 107.6(7) . . ?
C146 N142 C141 125.1(6) . . ?
C143 N144 Ag1 128.4(6) . . ?
C143 N144 C145 105.8(7) . . ?
C145 N144 Ag1 125.8(6) . . ?
C2 C1 C6 118.7(8) . . ?
C2 C1 C7 121.3(8) . . ?
C6 C1 C7 120.0(8) . . ?
C1 C2 C31 117.9(8) . . ?
C3 C2 C1 121.3(8) . . ?
C3 C2 C31 120.8(8) . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 C8 121.0(8) . . ?
C4 C3 C8 119.4(8) . . ?
C3 C4 C21 119.1(8) . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 C21 120.0(8) . . ?
C4 C5 C6 120.1(8) . . ?
C4 C5 C9 120.7(8) . . ?
C6 C5 C9 119.2(8) . . ?
C1 C6 C11 120.2(8) . . ?
C5 C6 C1 119.3(7) . . ?
C5 C6 C11 120.5(8) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N12 C11 C6 112.9(6) . . ?
N12 C11 H11A 109.0 . . ?
N12 C11 H11B 109.0 . . ?
C6 C11 H11A 109.0 . . ?
C6 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N12 C13 H13 124.7 . . ?
N14 C13 N12 110.6(9) . . ?
N14 C13 H13 124.7 . . ?
N14 C15 H15 125.6 . . ?
N14 C15 C16 108.8(9) . . ?
C16 C15 H15 125.6 . . ?
N12 C16 C15 106.0(9) . . ?
N12 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
N22 C21 C4 113.1(6) . . ?
N22 C21 H21A 109.0 . . ?
N22 C21 H21B 109.0 . . ?
C4 C21 H21A 109.0 . . ?
C4 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N22 C23 H23 124.9 . . ?
N24 C23 N22 110.2(8) . . ?
N24 C23 H23 124.9 . . ?
N24 C25 H25 126.1 . . ?
C26 C25 N24 107.8(8) . . ?
C26 C25 H25 126.1 . . ?
N22 C26 C25 106.5(7) . . ?
N22 C26 H26 126.7 . . ?
C25 C26 H26 126.7 . . ?
N32 C31 C2 114.4(6) . . ?
N32 C31 H31A 108.7 . . ?
N32 C31 H31B 108.7 . . ?
C2 C31 H31A 108.7 . . ?
C2 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N32 C33 H33 124.7 . . ?
N34 C33 N32 110.6(8) . . ?
N34 C33 H33 124.7 . . ?
N34 C35 H35 126.1 . . ?
N34 C35 C36 107.7(9) . . ?
C36 C35 H35 126.1 . . ?
N32 C36 C35 107.6(8) . . ?
N32 C36 H36 126.2 . . ?
C35 C36 H36 126.2 . . ?
C112 C111 C117 119.7(7) . . ?
C116 C111 C112 118.9(8) . . ?
C116 C111 C117 121.5(7) . . ?
C111 C112 C113 120.9(7) . . ?
C111 C112 C141 119.6(7) . . ?
C113 C112 C141 119.5(7) . . ?
C112 C113 C118 121.1(7) . . ?
C114 C113 C112 119.6(7) . . ?
C114 C113 C118 119.3(7) . . ?
C113 C114 C115 120.5(7) . . ?
C113 C114 C131 121.1(7) . . ?
C115 C114 C131 118.3(7) . . ?
C114 C115 C119 120.9(8) . . ?
C116 C115 C114 118.3(7) . . ?
C116 C115 C119 120.8(8) . . ?
C111 C116 C115 121.8(7) . . ?
C111 C116 C121 120.2(8) . . ?
C115 C116 C121 118.1(8) . . ?
C111 C117 H11C 109.5 . . ?
C111 C117 H11D 109.5 . . ?
C111 C117 H11E 109.5 . . ?
H11C C117 H11D 109.5 . . ?
H11C C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C113 C118 H11F 109.5 . . ?
C113 C118 H11G 109.5 . . ?
C113 C118 H11H 109.5 . . ?
H11F C118 H11G 109.5 . . ?
H11F C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C115 C119 H11I 109.5 . . ?
C115 C119 H11J 109.5 . . ?
C115 C119 H11K 109.5 . . ?
H11I C119 H11J 109.5 . . ?
H11I C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
N122 C121 C116 112.9(6) . . ?
N122 C121 H12A 109.0 . . ?
N122 C121 H12B 109.0 . . ?
C116 C121 H12A 109.0 . . ?
C116 C121 H12B 109.0 . . ?
H12A C121 H12B 107.8 . . ?
N122 C123 H123 124.6 . . ?
N124 C123 N122 110.8(8) . . ?
N124 C123 H123 124.6 . . ?
N124 C125 H125 125.8 . . ?
C126 C125 N124 108.4(8) . . ?
C126 C125 H125 125.8 . . ?
N122 C126 C125 106.7(7) . . ?
N122 C126 H126 126.7 . . ?
C125 C126 H126 126.7 . . ?
N132 C131 C114 113.0(6) . . ?
N132 C131 H13A 109.0 . . ?
N132 C131 H13B 109.0 . . ?
C114 C131 H13A 109.0 . . ?
C114 C131 H13B 109.0 . . ?
H13A C131 H13B 107.8 . . ?
N132 C133 H133 124.6 . . ?
N134 C133 N132 110.7(8) . . ?
N134 C133 H133 124.6 . . ?
N134 C135 H135 124.9 . . ?
C136 C135 N134 110.1(7) . . ?
C136 C135 H135 124.9 . . ?
N132 C136 H136 127.2 . . ?
C135 C136 N132 105.7(7) . . ?
C135 C136 H136 127.2 . . ?
N142 C141 C112 112.8(6) . . ?
N142 C141 H14A 109.0 . . ?
N142 C141 H14B 109.0 . . ?
C112 C141 H14A 109.0 . . ?
C112 C141 H14B 109.0 . . ?
H14A C141 H14B 107.8 . . ?
N142 C143 H143 124.6 . . ?
N144 C143 N142 110.8(9) . . ?
N144 C143 H143 124.6 . . ?
N144 C145 H145 125.4 . . ?
N144 C145 C146 109.2(8) . . ?
C146 C145 H145 125.4 . . ?
N142 C146 C145 106.5(8) . . ?
N142 C146 H146 126.7 . . ?
C145 C146 H146 126.7 . . ?
F112 B111 F113 109.4(7) . . ?
F112 B111 F114 109.9(7) . . ?
F112 B111 F115 111.3(8) . . ?
F113 B111 F114 108.7(8) . . ?
F113 B111 F115 108.9(7) . . ?
F115 B111 F114 108.6(7) . . ?
F122 B121 F123 111.9(10) . . ?
F122 B121 F124 110.2(15) . . ?
F122 B121 F125 113.6(11) . . ?
F124 B121 F123 111.0(10) . . ?
F124 B121 F125 109.9(9) . . ?
F125 B121 F123 99.9(14) . . ?
F132 B131 F133 113.3(14) . . ?
F132 B131 F134 105.8(13) . . ?
F132 B131 F135 115.4(14) . . ?
F133 B131 F134 104.8(13) . . ?
F135 B131 F133 112.5(13) . . ?
F135 B131 F134 103.8(14) . . ?
F142 B141 F143 109.5 . . ?
F142 B141 F144 109.5 . . ?
F142 B141 F145 109.5 . . ?
F144 B141 F143 109.4 . . ?
F145 B141 F143 109.4 . . ?
F145 B141 F144 109.5 . . ?


_ins_header                      
;
TITL TEM-81-003_numabs in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  33.594393  10.989822  34.777323  90.0000 117.0746  90.0000
ZERR    8.00   0.002227   0.000722   0.002984   0.0000   0.0098   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H B N F Ag
UNIT 336.00 384.00 24.00 96.00 96.00 24.00
TREF
HKLF 4
END
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.749
####################################################################### 
# 
# 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-Ag-1_SbF6
_database_code_depnum_ccdc_archive 'CCDC 2126430'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2019-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Ag3 N12, 2(F6 Sb1)'
_chemical_formula_sum            'C42 H48 Ag3 F12 N12 Sb2'
_chemical_formula_weight         1516.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'
Sb Sb -0.0562 5.8946 '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      trigonal
_space_group_IT_number           150
_space_group_name_H-M_alt        'P 3 2 1'
_space_group_name_Hall           'P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'

_cell_length_a                   11.26512(10)
_cell_length_b                   11.26512(10)
_cell_length_c                   14.49225(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1592.71(3)
_cell_formula_units_Z            1.00002
_cell_measurement_reflns_used    17920
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.6410
_cell_measurement_theta_min      3.0220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.532
_exptl_absorpt_correction_T_max  0.44256
_exptl_absorpt_correction_T_min  0.38332
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             735
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 6 -1 0.0215
-2 -5 2 0.0098
6 -5 -5 0.0606
-7 5 0 0.0472
7 -5 0 0.0472
0 -1 -9 0.0405
0 1 9 0.0405
-6 0 4 0.0417
6 0 -4 0.0417
0 6 1 0.0271
-4 8 -1 0.0338
0 5 -4 0.0246

_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.038
_exptl_crystal_size_rad          0.039
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
1.0228 5.9802 -1.0282 -0.3335 -0.9734 0.1513
-2.0200 -4.9777 2.0267 0.3112 0.9581 0.0371
5.9873 -5.0157 -4.9958 0.0045 -0.0022 -1.0271
-6.9900 5.0113 0.0007 0.4933 -0.1533 0.8395
6.9900 -5.0113 -0.0007 -0.4933 0.1533 -0.8395
-0.0064 -1.0115 -8.9926 0.7547 -0.2809 -0.5396
0.0064 1.0115 8.9926 -0.7547 0.2809 0.5396
-6.0059 0.0266 4.0173 0.3278 0.6616 0.7299
6.0059 -0.0266 -4.0173 -0.3278 -0.6616 -0.7299
0.0222 5.9867 0.9742 -0.3831 -0.8006 0.3457
-3.9758 7.9921 -1.0211 0.0988 -0.8610 0.6747
0.0171 4.9814 -4.0198 0.0587 -0.8939 0.0243

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22336
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.939
_diffrn_reflns_theta_min         3.049
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  64.00   1.00    5.00    --   42.15 -99.00 120.00   49
  2  ω     27.00  94.00   1.00    5.00    --   42.15-125.00 -60.00   67
  3  ω    103.00 151.00   1.00   20.00    --  112.00 111.00  30.00   48
  4  ω    103.00 177.00   1.00   20.00    --  112.00 111.00   0.00   74
  5  ω    113.00 170.00   1.00   20.00    --  112.00 111.00 -60.00   57
  6  ω     90.00 158.00   1.00   20.00    --  112.00  77.00  90.00   68
  7  ω    -69.00  -5.00   1.00    5.00    --  -42.28 125.00 -60.00   64
  8  ω    -30.00  67.00   1.00    5.00    --   42.28 -37.00  60.00   97
  9  ω     18.00 111.00   1.00    5.00    --   42.28  37.00-120.00   93
 10  ω     36.00 115.00   1.00   20.00    --  112.00-111.00 -30.00   79
 11  ω     87.00 178.00   1.00   20.00    --  112.00  30.00   0.00   91
 12  ω     53.00 116.00   1.00   20.00    --  112.00-111.00 150.00   63
 13  ω     34.00 109.00   1.00   20.00    --  112.00 -94.00-150.00   75
 14  ω     57.00 151.00   1.00   20.00    --  112.00 178.00-180.00   94
 15  ω    108.00 170.00   1.00   20.00    --  112.00 111.00 -90.00   62
 16  ω     41.00 136.00   1.00   20.00    --  112.00 -45.00 -60.00   95
 17  ω    -32.00  67.00   1.00    5.00    --   42.28 -37.00 150.00   99
 18  ω     10.00 118.00   1.00    5.00    --   42.28  77.00 150.00  108
 19  ω     10.00 118.00   1.00    5.00    --   42.28  77.00  60.00  108
 20  ω     14.00 115.00   1.00    5.00    --   42.28  57.00 -30.00  101
 21  ω     84.00 178.00   1.00   20.00    --  112.00  30.00 -90.00   94
 22  ω     84.00 178.00   1.00   20.00    --  112.00  30.00  60.00   94
 23  ω     84.00 178.00   1.00   20.00    --  112.00  30.00-180.00   94
 24  ω     79.00 178.00   1.00   20.00    --  112.00  77.00-180.00   99
 25  ω     79.00 178.00   1.00   20.00    --  112.00  77.00 120.00   99
 26  ω     79.00 178.00   1.00   20.00    --  112.00  77.00  60.00   99
 27  ω     84.00 178.00   1.00   20.00    --  112.00  30.00 -30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1070611000
_diffrn_orient_matrix_UB_12      -0.0508807000
_diffrn_orient_matrix_UB_13      -0.0781211000
_diffrn_orient_matrix_UB_21      -0.0792303000
_diffrn_orient_matrix_UB_22      -0.1411149000
_diffrn_orient_matrix_UB_23      0.0471643000
_diffrn_orient_matrix_UB_31      -0.0848414000
_diffrn_orient_matrix_UB_32      0.0491805000
_diffrn_orient_matrix_UB_33      0.0545278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2244
_reflns_number_total             2246
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.155(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.167
_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)+(0.0251P)²+10.5176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.845(18)
 0.155(18)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_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
Ag1 Ag 0.37871(10) 0.0000 0.0000 0.0463(3) Uani 1 2 d S T P . .
N12 N 0.2949(7) -0.0554(8) 0.2864(4) 0.0221(14) Uani 1 1 d . . . . .
N14 N 0.3557(9) -0.0460(10) 0.1416(5) 0.0370(19) Uani 1 1 d . . . . .
C1 C 0.1308(9) 0.1165(9) 0.3565(5) 0.0207(17) Uani 1 1 d . . . . .
C2 C 0.1156(9) -0.0154(9) 0.3583(6) 0.0207(17) Uani 1 1 d . . . . .
C7 C 0.2731(9) 0.2426(9) 0.3532(6) 0.0251(18) Uani 1 1 d . . . . .
H7A H 0.3018 0.2772 0.4146 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.2708 0.3119 0.3159 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.3365 0.2185 0.3271 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.2400(8) -0.0322(9) 0.3728(5) 0.0208(16) Uani 1 1 d . . . . .
H11A H 0.3115 0.0495 0.4026 0.025 Uiso 1 1 calc R . . . .
H11B H 0.2152 -0.1090 0.4140 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2862(10) -0.0144(11) 0.2010(6) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.2381 0.0300 0.1855 0.040 Uiso 1 1 calc R . . . .
C15 C 0.4139(10) -0.1068(11) 0.1903(6) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.4696 -0.1384 0.1663 0.042 Uiso 1 1 calc R . . . .
C16 C 0.3759(9) -0.1137(10) 0.2823(6) 0.0287(18) Uani 1 1 d . . . . .
H16 H 0.4006 -0.1505 0.3312 0.034 Uiso 1 1 calc R . . . .
Sb11 Sb 0.6667 0.3333 0.44462(6) 0.01855(19) Uani 1 3 d S T P . .
F112 F 0.5548(5) 0.1815(5) 0.3710(4) 0.0345(13) Uani 1 1 d . . . . .
F113 F 0.5168(6) 0.2958(6) 0.5206(4) 0.0377(13) Uani 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
Ag1 N14 2.100(7) 4 ?
Ag1 N14 2.100(7) . ?
N12 C11 1.476(10) . ?
N12 C13 1.342(10) . ?
N12 C16 1.366(11) . ?
N14 C13 1.326(11) . ?
N14 C15 1.359(12) . ?
C1 C2 1.390(12) 2 ?
C1 C2 1.407(11) . ?
C1 C7 1.521(11) . ?
C2 C1 1.390(12) 3 ?
C2 C11 1.520(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.390(12) . ?
C16 H16 0.9300 . ?
Sb11 F112 1.870(5) 2_655 ?
Sb11 F112 1.870(5) . ?
Sb11 F112 1.870(5) 3_665 ?
Sb11 F113 1.878(5) 2_655 ?
Sb11 F113 1.878(5) 3_665 ?
Sb11 F113 1.878(5) . ?

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
N14 Ag1 N14 180.0(5) 4 . ?
C13 N12 C11 127.7(7) . . ?
C13 N12 C16 107.9(7) . . ?
C16 N12 C11 124.1(7) . . ?
C13 N14 Ag1 125.7(6) . . ?
C13 N14 C15 107.2(7) . . ?
C15 N14 Ag1 127.0(6) . . ?
C2 C1 C2 119.7(10) 2 . ?
C2 C1 C7 120.1(9) 2 . ?
C2 C1 C7 120.2(9) . . ?
C1 C2 C1 120.2(10) 3 . ?
C1 C2 C11 119.4(8) 3 . ?
C1 C2 C11 120.0(9) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N12 C11 C2 113.5(6) . . ?
N12 C11 H11A 108.9 . . ?
N12 C11 H11B 108.9 . . ?
C2 C11 H11A 108.9 . . ?
C2 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N12 C13 H13 124.7 . . ?
N14 C13 N12 110.6(8) . . ?
N14 C13 H13 124.7 . . ?
N14 C15 H15 125.8 . . ?
N14 C15 C16 108.3(8) . . ?
C16 C15 H15 125.8 . . ?
N12 C16 C15 106.0(8) . . ?
N12 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
F112 Sb11 F112 90.7(3) 2_655 . ?
F112 Sb11 F112 90.7(3) 2_655 3_665 ?
F112 Sb11 F112 90.7(3) . 3_665 ?
F112 Sb11 F113 90.6(3) 2_655 2_655 ?
F112 Sb11 F113 178.7(3) 2_655 . ?
F112 Sb11 F113 89.6(2) 2_655 3_665 ?
F112 Sb11 F113 178.7(3) . 3_665 ?
F112 Sb11 F113 89.6(2) 3_665 . ?
F112 Sb11 F113 90.6(3) . . ?
F112 Sb11 F113 90.6(3) 3_665 3_665 ?
F112 Sb11 F113 89.6(2) . 2_655 ?
F112 Sb11 F113 178.7(3) 3_665 2_655 ?
F113 Sb11 F113 89.1(3) 3_665 . ?
F113 Sb11 F113 89.1(3) 2_655 . ?
F113 Sb11 F113 89.1(3) 2_655 3_665 ?


_ins_header                      
;
TITL TEM-81-007_2_scale in P321 
REM P321 (#150 in standard setting)
CELL 1.54184  11.265116  11.265116  14.492250  90.0000  90.0000 120.0000
ZERR    1.00   0.000095   0.000095   0.000118   0.0000   0.0000   0.0000
LATT -1
SYMM -y, x-y, z 
SYMM -x+y,-x, z 
SYMM  y, x,-z 
SYMM  x-y,-y,-z 
SYMM -x,-x+y,-z 
SFAC C H N F Ag Sb
UNIT 42.00 48.00 12.00 18.00 3.00 3.00
TREF
HKLF 4
END
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.796
_oxdiff_exptl_absorpt_empirical_full_min 0.641
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.845(18)
2 0.155(18)

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2126434'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2021-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_PLAT410_4                   
;
PROBLEM: Short Intra H...H Contact  H11A     ..H61A     .       1.89 Ang.  
RESPONSE: This is due to sterically hindered molecular structure.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 O, C36 H36 N6'
_chemical_formula_sum            'C36 H38 N6 O'
_chemical_formula_weight         570.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H36 N6'
_chemical_oxdiff_usercomment     ACN
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'
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'

_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                   19.3863(2)
_cell_length_b                   11.21380(10)
_cell_length_c                   13.95660(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.7990(10)
_cell_angle_gamma                90
_cell_volume                     2946.51(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10261
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.4620
_cell_measurement_theta_min      2.3220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 6 -5 0.0489
2 -6 5 0.0509
-5 5 5 0.1621
5 -5 -5 0.1521
12 -1 0 0.0109
-12 1 0 0.0219

_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.033
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
-2.0045 6.0015 -4.9965 -0.2156 -1.0129 -0.0365
2.0045 -6.0015 4.9965 0.2156 1.0129 0.0365
-4.9959 5.0021 4.9987 -0.0871 -0.2896 -0.8717
4.9959 -5.0021 -4.9987 0.0871 0.2896 0.8717
11.9947 -1.0010 0.0024 0.9372 0.1937 0.2583
-11.9947 1.0010 -0.0024 -0.9372 -0.1937 -0.2583

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19503
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.703
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -18.00   1.00   11.00    --  -41.65 -37.00 150.00   96
  2  ω   -109.00 -20.00   1.00   11.00    --  -41.65 -37.00  60.00   89
  3  ω   -110.00 -27.00   1.00   11.00    --  -41.65 -57.00 -90.00   83
  4  ω      1.00  76.00   1.00   11.00    --   41.65 -99.00  30.00   75
  5  ω     42.00  86.00   1.00   11.00    --   41.65-125.00-120.00   44
  6  ω     45.00 108.00   1.00   42.00    --  112.00-111.00-120.00   63
  7  ω     87.00 172.00   1.00   42.00    --  112.00  45.00   0.00   85
  8  ω    143.00 175.00   1.00   42.00    --  112.00  30.00-150.00   32
  9  ω     43.00 135.00   1.00   42.00    --  112.00 -61.00  60.00   92
 10  ω     84.00 122.00   1.00   42.00    --  112.00  30.00-150.00   38
 11  ω     38.00 134.00   1.00   42.00    --  112.00 -30.00-180.00   96
 12  ω     54.00 116.00   1.00   42.00    --  112.00-111.00 -60.00   62
 13  ω     37.00 116.00   1.00   42.00    --  112.00-111.00  90.00   79
 14  ω     51.00 147.00   1.00   42.00    --  112.00 -15.00   0.00   96
 15  ω     49.00 141.00   1.00   42.00    --  112.00 -61.00 -90.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0800775000
_diffrn_orient_matrix_UB_12      0.0234262000
_diffrn_orient_matrix_UB_13      0.0391575000
_diffrn_orient_matrix_UB_21      0.0066063000
_diffrn_orient_matrix_UB_22      -0.1141857000
_diffrn_orient_matrix_UB_23      0.0629241000
_diffrn_orient_matrix_UB_31      0.0154909000
_diffrn_orient_matrix_UB_32      -0.0726679000
_diffrn_orient_matrix_UB_33      -0.0861877000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                5245
_reflns_number_total             6110
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6110
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+1.7045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          ?
_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, All O(H,H) groups
2. Rigid bond restraints
 C65, C70, C66, C67, C68, C69
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C65 \\sim C70 \\sim C69 \\sim C66 \\sim C67 \\sim C68: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(O101) \\sim Ueq, Uanis(O102) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(O102)=Sof(H10F)=Sof(H10G)=1-FVAR(1)
 Sof(O101)=Sof(H10D)=Sof(H10E)=FVAR(1)
5.a Free rotating group:
 O101(H10D,H10E), O102(H10F,H10G)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C21(H21A,H21B), C41(H41A,H41B),
 C61(H61A,H61B)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C43(H43), C46(H46),
 C47(H47), C48(H48), C49(H49), C63(H63), C66(H66), C67(H67), C68(H68), C69(H69)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_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
O101 O 0.5927(3) 0.4805(9) 0.5491(8) 0.082(2) Uani 0.576(19) 1 d . U P A 1
H10D H 0.5812 0.5252 0.5920 0.124 Uiso 0.576(19) 1 d G . P A 1
H10E H 0.6369 0.4684 0.5713 0.124 Uiso 0.576(19) 1 d G . P A 1
O102 O 0.5638(11) 0.4562(8) 0.5160(8) 0.082(3) Uani 0.424(19) 1 d . U P A 3
H10F H 0.5467 0.4576 0.5667 0.123 Uiso 0.424(19) 1 d G . P A 3
H10G H 0.5330 0.4824 0.4665 0.123 Uiso 0.424(19) 1 d G . P A 3
N22 N 0.20981(7) 0.39894(11) 0.89898(9) 0.0216(3) Uani 1 1 d . . . . .
N24 N 0.15399(8) 0.49472(13) 1.00032(10) 0.0302(3) Uani 1 1 d . . . . .
N42 N 0.20417(7) 0.65052(12) 0.49373(9) 0.0255(3) Uani 1 1 d . . . . .
N44 N 0.25393(7) 0.54473(13) 0.39071(10) 0.0305(3) Uani 1 1 d . . . . .
N62 N 0.48694(7) 0.66726(13) 0.79859(11) 0.0307(3) Uani 1 1 d . . . . .
N64 N 0.54749(8) 0.56495(14) 0.70648(13) 0.0379(3) Uani 1 1 d . . . . .
C1 C 0.35769(8) 0.65737(13) 0.79304(10) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.34454(8) 0.54548(13) 0.83072(10) 0.0197(3) Uani 1 1 d . . . . .
C3 C 0.27923(8) 0.48871(13) 0.79177(10) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.22948(8) 0.53862(13) 0.71190(11) 0.0226(3) Uani 1 1 d . . . . .
C5 C 0.24371(8) 0.65015(13) 0.67504(10) 0.0223(3) Uani 1 1 d . . . . .
C6 C 0.30653(8) 0.71196(13) 0.71717(10) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.40000(9) 0.48374(14) 0.91069(11) 0.0261(3) Uani 1 1 d . . . . .
H7A H 0.3772 0.4527 0.9602 0.031 Uiso 1 1 calc R . . . .
H7B H 0.4350 0.5420 0.9424 0.031 Uiso 1 1 calc R . . . .
C8 C 0.43800(9) 0.38130(15) 0.87167(12) 0.0288(3) Uani 1 1 d . . . . .
H8A H 0.4656 0.4127 0.8288 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.4034 0.3262 0.8357 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.4687 0.3408 0.9261 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.16114(8) 0.47339(15) 0.66449(14) 0.0326(4) Uani 1 1 d . . . . .
H9A H 0.1685 0.3886 0.6768 0.039 Uiso 1 1 calc R . . . .
H9B H 0.1511 0.4854 0.5937 0.039 Uiso 1 1 calc R . . . .
C10 C 0.09620(9) 0.51259(16) 0.70122(15) 0.0360(4) Uani 1 1 d . . . . .
H10A H 0.0548 0.4716 0.6645 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.0896 0.5970 0.6922 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.1035 0.4937 0.7700 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.31993(9) 0.83515(14) 0.68060(12) 0.0278(3) Uani 1 1 d . . . . .
H11A H 0.3436 0.8833 0.7365 0.033 Uiso 1 1 calc R . . . .
H11B H 0.2746 0.8724 0.6515 0.033 Uiso 1 1 calc R . . . .
C12 C 0.36504(10) 0.83465(16) 0.60462(13) 0.0335(4) Uani 1 1 d . . . . .
H12A H 0.3397 0.7948 0.5459 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.4089 0.7936 0.6313 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.3750 0.9153 0.5890 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.26085(8) 0.37510(13) 0.83875(12) 0.0257(3) Uani 1 1 d . . . . .
H21A H 0.2407 0.3179 0.7876 0.031 Uiso 1 1 calc R . . . .
H21B H 0.3037 0.3407 0.8798 0.031 Uiso 1 1 calc R . . . .
C23 C 0.20354(9) 0.49969(14) 0.95089(11) 0.0278(3) Uani 1 1 d . . . . .
H23 H 0.2321 0.5664 0.9512 0.033 Uiso 1 1 calc R . . . .
C25 C 0.12507(8) 0.38141(14) 0.97992(11) 0.0241(3) Uani 1 1 d . . . . .
C26 C 0.07018(9) 0.32469(16) 1.01204(12) 0.0300(3) Uani 1 1 d . . . . .
H26 H 0.0468 0.3628 1.0544 0.036 Uiso 1 1 calc R . . . .
C27 C 0.05200(8) 0.21035(16) 0.97878(13) 0.0313(4) Uani 1 1 d . . . . .
H27 H 0.0156 0.1714 0.9990 0.038 Uiso 1 1 calc R . . . .
C28 C 0.08694(8) 0.15123(14) 0.91520(13) 0.0293(3) Uani 1 1 d . . . . .
H28 H 0.0730 0.0743 0.8942 0.035 Uiso 1 1 calc R . . . .
C29 C 0.14164(8) 0.20504(13) 0.88318(11) 0.0243(3) Uani 1 1 d . . . . .
H29 H 0.1653 0.1661 0.8416 0.029 Uiso 1 1 calc R . . . .
C30 C 0.15946(7) 0.32055(13) 0.91652(10) 0.0205(3) Uani 1 1 d . . . . .
C41 C 0.19106(9) 0.69987(15) 0.58570(11) 0.0285(3) Uani 1 1 d . . . . .
H41A H 0.1431 0.6802 0.5899 0.034 Uiso 1 1 calc R . . . .
H41B H 0.1952 0.7860 0.5850 0.034 Uiso 1 1 calc R . . . .
C43 C 0.25979(9) 0.58360(15) 0.48125(12) 0.0308(3) Uani 1 1 d . . . . .
H43 H 0.2989 0.5666 0.5326 0.037 Uiso 1 1 calc R . . . .
C45 C 0.18823(8) 0.58797(14) 0.33929(11) 0.0247(3) Uani 1 1 d . . . . .
C46 C 0.15141(9) 0.56976(15) 0.24110(11) 0.0301(3) Uani 1 1 d . . . . .
H46 H 0.1712 0.5255 0.1980 0.036 Uiso 1 1 calc R . . . .
C47 C 0.08494(10) 0.61973(16) 0.21067(12) 0.0344(4) Uani 1 1 d . . . . .
H47 H 0.0593 0.6078 0.1460 0.041 Uiso 1 1 calc R . . . .
C48 C 0.05477(9) 0.68802(16) 0.27424(13) 0.0332(4) Uani 1 1 d . . . . .
H48 H 0.0099 0.7208 0.2506 0.040 Uiso 1 1 calc R . . . .
C49 C 0.09022(8) 0.70786(14) 0.37163(12) 0.0269(3) Uani 1 1 d . . . . .
H49 H 0.0707 0.7539 0.4139 0.032 Uiso 1 1 calc R . . . .
C50 C 0.15668(8) 0.65481(13) 0.40229(11) 0.0226(3) Uani 1 1 d . . . . .
C61 C 0.42784(9) 0.72013(15) 0.83427(13) 0.0306(3) Uani 1 1 d . . . . .
H61A H 0.4231 0.8036 0.8156 0.037 Uiso 1 1 calc R . . . .
H61B H 0.4390 0.7160 0.9057 0.037 Uiso 1 1 calc R . . . .
C63 C 0.48501(9) 0.59175(15) 0.72212(14) 0.0338(4) Uani 1 1 d . . . . .
H63 H 0.4428 0.5613 0.6837 0.041 Uiso 1 1 calc R . . . .
C65 C 0.59432(9) 0.62935(15) 0.77763(14) 0.0351(4) Uani 1 1 d . U . . .
C66 C 0.66899(10) 0.63867(18) 0.79512(16) 0.0422(4) Uani 1 1 d . U . . .
H66 H 0.6944 0.5962 0.7577 0.051 Uiso 1 1 calc R . . . .
C67 C 0.70225(10) 0.71328(18) 0.86986(16) 0.0457(5) Uani 1 1 d . U . . .
H67 H 0.7515 0.7199 0.8836 0.055 Uiso 1 1 calc R . . . .
C68 C 0.66544(10) 0.77963(18) 0.92604(15) 0.0449(5) Uani 1 1 d . U . . .
H68 H 0.6906 0.8296 0.9753 0.054 Uiso 1 1 calc R . . . .
C69 C 0.59139(10) 0.77261(16) 0.90989(14) 0.0370(4) Uani 1 1 d . U . . .
H69 H 0.5662 0.8169 0.9464 0.044 Uiso 1 1 calc R . . . .
C70 C 0.55823(9) 0.69498(15) 0.83566(13) 0.0327(4) Uani 1 1 d . U . . .


_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
O101 H10D 0.8504 . ?
O101 H10E 0.8496 . ?
O102 H10F 0.8500 . ?
O102 H10G 0.8501 . ?
N22 C21 1.4677(18) . ?
N22 C23 1.363(2) . ?
N22 C30 1.3783(18) . ?
N24 C23 1.311(2) . ?
N24 C25 1.391(2) . ?
N42 C41 1.474(2) . ?
N42 C43 1.359(2) . ?
N42 C50 1.3850(18) . ?
N44 C43 1.316(2) . ?
N44 C45 1.391(2) . ?
N62 C61 1.478(2) . ?
N62 C63 1.356(2) . ?
N62 C70 1.390(2) . ?
N64 C63 1.316(2) . ?
N64 C65 1.379(3) . ?
C1 C2 1.407(2) . ?
C1 C6 1.407(2) . ?
C1 C61 1.517(2) . ?
C2 C3 1.405(2) . ?
C2 C7 1.519(2) . ?
C3 C4 1.405(2) . ?
C3 C21 1.514(2) . ?
C4 C5 1.404(2) . ?
C4 C9 1.520(2) . ?
C5 C6 1.403(2) . ?
C5 C41 1.517(2) . ?
C6 C11 1.516(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.533(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.533(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.527(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23 0.9300 . ?
C25 C26 1.402(2) . ?
C25 C30 1.405(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.404(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 H43 0.9300 . ?
C45 C46 1.401(2) . ?
C45 C50 1.402(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.376(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.401(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.391(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C63 H63 0.9300 . ?
C65 C66 1.413(3) . ?
C65 C70 1.399(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.372(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.394(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.401(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.388(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
H10D O101 H10E 104.5 . . ?
H10F O102 H10G 109.5 . . ?
C23 N22 C21 127.82(13) . . ?
C23 N22 C30 106.12(12) . . ?
C30 N22 C21 126.04(12) . . ?
C23 N24 C25 103.97(13) . . ?
C43 N42 C41 128.74(13) . . ?
C43 N42 C50 105.94(13) . . ?
C50 N42 C41 125.06(13) . . ?
C43 N44 C45 103.81(13) . . ?
C63 N62 C61 129.62(14) . . ?
C63 N62 C70 105.72(15) . . ?
C70 N62 C61 124.51(15) . . ?
C63 N64 C65 103.59(16) . . ?
C2 C1 C61 119.85(13) . . ?
C6 C1 C2 120.76(13) . . ?
C6 C1 C61 119.39(13) . . ?
C1 C2 C7 121.42(13) . . ?
C3 C2 C1 119.09(13) . . ?
C3 C2 C7 119.47(13) . . ?
C2 C3 C21 119.81(13) . . ?
C4 C3 C2 120.74(13) . . ?
C4 C3 C21 119.41(13) . . ?
C3 C4 C9 121.06(14) . . ?
C5 C4 C3 119.19(13) . . ?
C5 C4 C9 119.74(14) . . ?
C4 C5 C41 118.42(14) . . ?
C6 C5 C4 120.88(13) . . ?
C6 C5 C41 120.64(14) . . ?
C1 C6 C11 120.22(13) . . ?
C5 C6 C1 119.09(13) . . ?
C5 C6 C11 120.69(13) . . ?
C2 C7 H7A 108.9 . . ?
C2 C7 H7B 108.9 . . ?
C2 C7 C8 113.35(12) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 108.6 . . ?
C4 C9 H9B 108.6 . . ?
C4 C9 C10 114.62(14) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 108.8 . . ?
C6 C11 H11B 108.8 . . ?
C6 C11 C12 113.76(13) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N22 C21 C3 110.81(12) . . ?
N22 C21 H21A 109.5 . . ?
N22 C21 H21B 109.5 . . ?
C3 C21 H21A 109.5 . . ?
C3 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N22 C23 H23 122.8 . . ?
N24 C23 N22 114.45(14) . . ?
N24 C23 H23 122.8 . . ?
N24 C25 C26 130.46(15) . . ?
N24 C25 C30 110.12(13) . . ?
C26 C25 C30 119.42(15) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.79(15) . . ?
C27 C26 H26 121.1 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.87(15) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.36(15) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 121.8 . . ?
C28 C29 C30 116.50(15) . . ?
C30 C29 H29 121.8 . . ?
N22 C30 C25 105.34(13) . . ?
N22 C30 C29 131.61(14) . . ?
C29 C30 C25 123.05(14) . . ?
N42 C41 C5 110.84(12) . . ?
N42 C41 H41A 109.5 . . ?
N42 C41 H41B 109.5 . . ?
C5 C41 H41A 109.5 . . ?
C5 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N42 C43 H43 122.7 . . ?
N44 C43 N42 114.62(14) . . ?
N44 C43 H43 122.7 . . ?
N44 C45 C46 130.08(15) . . ?
N44 C45 C50 110.21(13) . . ?
C46 C45 C50 119.64(15) . . ?
C45 C46 H46 121.2 . . ?
C47 C46 C45 117.62(16) . . ?
C47 C46 H46 121.2 . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 121.92(15) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.61(15) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 122.0 . . ?
C48 C49 C50 116.05(15) . . ?
C50 C49 H49 122.0 . . ?
N42 C50 C45 105.40(13) . . ?
N42 C50 C49 131.45(14) . . ?
C49 C50 C45 123.13(14) . . ?
N62 C61 C1 112.51(13) . . ?
N62 C61 H61A 109.1 . . ?
N62 C61 H61B 109.1 . . ?
C1 C61 H61A 109.1 . . ?
C1 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
N62 C63 H63 122.6 . . ?
N64 C63 N62 114.81(16) . . ?
N64 C63 H63 122.6 . . ?
N64 C65 C66 129.38(19) . . ?
N64 C65 C70 110.97(15) . . ?
C70 C65 C66 119.61(19) . . ?
C65 C66 H66 121.5 . . ?
C67 C66 C65 116.9(2) . . ?
C67 C66 H66 121.5 . . ?
C66 C67 H67 118.6 . . ?
C66 C67 C68 122.83(18) . . ?
C68 C67 H67 118.6 . . ?
C67 C68 H68 119.3 . . ?
C67 C68 C69 121.4(2) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 122.3 . . ?
C70 C69 C68 115.4(2) . . ?
C70 C69 H69 122.3 . . ?
N62 C70 C65 104.89(16) . . ?
C69 C70 N62 131.31(18) . . ?
C69 C70 C65 123.74(17) . . ?


_ins_header                      
;
TITL OHI-094_ana in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  19.386318  11.213800  13.956637  90.0000 103.7989  90.0000
ZERR    4.00   0.000211   0.000107   0.000145   0.0000   0.0011   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H N
UNIT 144.00 144.00 24.00
TREF
HKLF 4
END
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.650
####################################################################### 
# 
# 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_3-Ag-3_BF4
_database_code_depnum_ccdc_archive 'CCDC 2126432'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H60 Ag3 N12, C2 H3 N, 3(B F4)'
_chemical_formula_sum            'C68 H63 Ag3 B3 F12 N13'
_chemical_formula_weight         1646.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H60 Ag3 B3 F12 N12'
_chemical_oxdiff_usercomment     MeCN/MeOH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   27.6361(8)
_cell_length_b                   27.6361(8)
_cell_length_c                   18.0738(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13803.9(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5881
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      26.6420
_cell_measurement_theta_min      2.3230
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
34 -18 3 0.0462
-38 6 -4 0.0718
-10 -37 2 0.1102
1 -6 25 0.2526
-13 -7 -24 0.2595
13 20 -20 0.2222
3 39 -2 0.0824
-31 24 -2 0.0777
-38 -9 -2 0.0891
-39 2 0 0.0789
-29 -1 17 0.2096
-5 24 20 0.2588

_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.126
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
33.9752 -18.0161 2.9988 0.0801 -0.9486 -0.2868
-37.9766 6.0155 -3.9993 -0.0824 0.8082 0.5821
-10.0026 -36.9993 1.9971 0.1853 -0.4761 0.8439
1.0129 -5.9825 24.9924 0.9843 -0.1264 -0.0321
-13.0082 -7.0131 -23.9937 -0.8882 0.1157 0.4772
12.9851 19.9819 -19.9928 -0.8538 0.1179 -0.4965
3.0076 39.0028 -1.9971 -0.1739 0.6409 -0.7567
-30.9749 24.0164 -1.9987 -0.0618 1.0003 0.1190
-37.9795 -8.9852 -2.0008 0.0297 0.5404 0.8466
-38.9746 2.0184 -0.0007 0.0846 0.7551 0.6531
-28.9715 -0.9739 16.9944 0.7302 0.5165 0.4467
-4.9781 24.0209 19.9955 0.7349 0.5200 -0.4500

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30757
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  60.25   0.75    4.00    --   19.23 -99.00 -90.00  107
  2  ω      4.00  41.50   0.75    4.00    --   19.23  37.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0022910000
_diffrn_orient_matrix_UB_12      -0.0022875000
_diffrn_orient_matrix_UB_13      0.0389300000
_diffrn_orient_matrix_UB_21      -0.0184496000
_diffrn_orient_matrix_UB_22      0.0178540000
_diffrn_orient_matrix_UB_23      -0.0000380000
_diffrn_orient_matrix_UB_31      -0.0177030000
_diffrn_orient_matrix_UB_32      -0.0182890000
_diffrn_orient_matrix_UB_33      -0.0049438000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                8755
_reflns_number_total             14129
_reflns_odcompleteness_completeness 99.94
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         14129
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.027
_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)+(0.0342P)²+23.3663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H8B-H31A
 -2.1 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N132) = Uanis(N141)
Uanis(C144) = Uanis(C135)
Uanis(C140) = Uanis(C149)
4. Rigid body (RIGU) restrains
 F222, F223, F224, F225, B221
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 F232, F233, F234, F235, B231
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Ag3, N132, N134, C133, C135, C136, C137, C138, C139, C140
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C146, C147, C148, C149, C144, C145, N143, C142, N141, Ag4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(Ag4)=Sof(N141)=Sof(N143)=Sof(H13C)=Sof(H13D)=Sof(C142)=Sof(H142)=
 Sof(C146)=Sof(H146)=Sof(C145)=Sof(H145)=Sof(C144)=Sof(C149)=Sof(C148)=
 Sof(H148)=Sof(C147)=Sof(H147)=1-FVAR(1)
 Sof(Ag3)=Sof(N132)=Sof(N134)=Sof(H13A)=Sof(H13B)=Sof(C133)=Sof(H133)=
 Sof(C137)=Sof(H137)=Sof(C136)=Sof(H136)=Sof(C135)=Sof(C140)=Sof(C139)=
 Sof(H139)=Sof(C138)=Sof(H138)=FVAR(1)
 Sof(B231)=Sof(F232)=Sof(F233)=Sof(F234)=Sof(F235)=1-FVAR(2)
 Sof(B221)=Sof(F222)=Sof(F223)=Sof(F224)=Sof(F225)=FVAR(2)
6.a Free rotating group:
 B221(F222,F223,F224,F225), B231(F232,F233,F234,F235)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B), C111(H11C,H11D), C121(H12A,
 H12B), C131(H13A,H13B), C131(H13C,H13D)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C26(H26),
 C27(H27), C28(H28), C29(H29), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39),
  C113(H113), C116(H116), C117(H117), C118(H118), C119(H119), C123(H123),
 C126(H126), C127(H127), C128(H128), C129(H129), C133(H133), C137(H137),
 C136(H136), C139(H139), C138(H138), C142(H142), C146(H146), C145(H145),
 C148(H148), C147(H147)
6.d Fitted hexagon refined as free rotating group:
 C137(C136,C135,C140,C139,C138), C146(C145,C144,C149,C148,C147)
6.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C107(H10A,H10B,H10C),
 C108(H10D,H10E,H10F), C109(H10G,H10H,H10I), C303(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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
Ag1 Ag 0.36715(2) 0.49466(2) 0.11647(2) 0.02721(12) Uani 1 1 d . . . . .
Ag2 Ag 0.61578(2) 0.36557(2) 0.12333(3) 0.04257(15) Uani 1 1 d . . . . .
Ag3 Ag 0.4033(3) 0.2699(2) 0.1444(2) 0.0530(10) Uani 0.630(17) 1 d . U P A 1
Ag4 Ag 0.4145(4) 0.2729(4) 0.1579(6) 0.0579(14) Uani 0.370(17) 1 d . U P A 2
N12 N 0.37237(15) 0.48828(15) 0.3506(2) 0.0223(10) Uani 1 1 d . . . . .
N14 N 0.35854(16) 0.49773(15) 0.2309(2) 0.0247(10) Uani 1 1 d . . . . .
N22 N 0.60190(16) 0.40733(17) 0.3486(3) 0.0296(11) Uani 1 1 d . . . . .
N24 N 0.61817(16) 0.37840(17) 0.2374(3) 0.0322(12) Uani 1 1 d . . . . .
N32 N 0.42899(17) 0.28243(17) 0.3819(3) 0.0372(13) Uani 1 1 d . . . . .
N34 N 0.4131(2) 0.26673(19) 0.2634(3) 0.0455(14) Uani 1 1 d . . . . .
N112 N 0.38393(16) 0.48048(16) -0.1165(2) 0.0253(10) Uani 1 1 d . . . . .
N114 N 0.36890(16) 0.49750(16) 0.0007(2) 0.0251(10) Uani 1 1 d . . . . .
N122 N 0.59617(17) 0.36995(17) -0.1077(3) 0.0315(11) Uani 1 1 d . . . . .
N124 N 0.61710(18) 0.35568(18) 0.0082(3) 0.0392(13) Uani 1 1 d . . . . .
N132 N 0.3954(9) 0.2678(15) -0.0852(13) 0.034(4) Uani 0.630(17) 1 d . U P A 1
N134 N 0.3844(5) 0.2660(5) 0.0329(7) 0.041(3) Uani 0.630(17) 1 d . U P A 1
N141 N 0.3894(17) 0.274(3) -0.086(2) 0.034(4) Uani 0.370(17) 1 d . U P A 2
N143 N 0.3942(8) 0.2721(9) 0.0451(13) 0.038(4) Uani 0.370(17) 1 d . U P A 2
C1 C 0.43844(19) 0.4448(2) 0.4164(3) 0.0236(12) Uani 1 1 d . . . . .
C2 C 0.48749(19) 0.4560(2) 0.4055(3) 0.0265(13) Uani 1 1 d . . . . .
C3 C 0.52195(19) 0.4182(2) 0.4122(3) 0.0268(13) Uani 1 1 d . . . . .
C4 C 0.5077(2) 0.3703(2) 0.4246(3) 0.0317(14) Uani 1 1 d . . . . .
C5 C 0.4586(2) 0.3598(2) 0.4331(3) 0.0316(14) Uani 1 1 d . . . . .
C6 C 0.4237(2) 0.3972(2) 0.4290(3) 0.0282(13) Uani 1 1 d . . . . .
C7 C 0.50327(19) 0.50725(19) 0.3877(3) 0.0299(13) Uani 1 1 d . . . . .
H7A H 0.4770 0.5244 0.3649 0.045 Uiso 1 1 calc GR . . . .
H7B H 0.5303 0.5064 0.3543 0.045 Uiso 1 1 calc GR . . . .
H7C H 0.5125 0.5235 0.4325 0.045 Uiso 1 1 calc GR . . . .
C8 C 0.5450(2) 0.3301(2) 0.4284(4) 0.0458(17) Uani 1 1 d . . . . .
H8A H 0.5420 0.3099 0.3855 0.069 Uiso 1 1 calc GR . . . .
H8B H 0.5396 0.3112 0.4722 0.069 Uiso 1 1 calc DGR . . . .
H8C H 0.5768 0.3439 0.4300 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.37084(19) 0.3844(2) 0.4371(3) 0.0338(14) Uani 1 1 d . . . . .
H9A H 0.3631 0.3810 0.4887 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.3644 0.3545 0.4120 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.3514 0.4096 0.4159 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.40084(19) 0.48431(19) 0.4201(3) 0.0260(13) Uani 1 1 d . . . . .
H11A H 0.3790 0.4778 0.4609 0.031 Uiso 1 1 calc R . . . .
H11B H 0.4168 0.5150 0.4297 0.031 Uiso 1 1 calc R . . . .
C13 C 0.38975(19) 0.48480(19) 0.2818(3) 0.0245(13) Uani 1 1 d . . . . .
H13 H 0.4209 0.4742 0.2711 0.029 Uiso 1 1 calc R . . . .
C15 C 0.31676(19) 0.51088(19) 0.2693(3) 0.0251(12) Uani 1 1 d . . . . .
C16 C 0.2722(2) 0.5271(2) 0.2444(3) 0.0328(14) Uani 1 1 d . . . . .
H16 H 0.2664 0.5315 0.1941 0.039 Uiso 1 1 calc R . . . .
C17 C 0.2370(2) 0.5366(2) 0.2956(3) 0.0426(17) Uani 1 1 d . . . . .
H17 H 0.2071 0.5480 0.2799 0.051 Uiso 1 1 calc R . . . .
C18 C 0.2454(2) 0.5294(2) 0.3713(3) 0.0461(17) Uani 1 1 d . . . . .
H18 H 0.2204 0.5353 0.4046 0.055 Uiso 1 1 calc R . . . .
C19 C 0.2895(2) 0.5138(2) 0.3983(3) 0.0319(14) Uani 1 1 d . . . . .
H19 H 0.2951 0.5093 0.4486 0.038 Uiso 1 1 calc R . . . .
C20 C 0.3253(2) 0.5050(2) 0.3454(3) 0.0258(13) Uani 1 1 d . . . . .
C21 C 0.5754(2) 0.4302(2) 0.4106(3) 0.0346(15) Uani 1 1 d . . . . .
H21A H 0.5791 0.4651 0.4072 0.041 Uiso 1 1 calc R . . . .
H21B H 0.5899 0.4199 0.4569 0.041 Uiso 1 1 calc R . . . .
C23 C 0.5860(2) 0.4010(2) 0.2792(3) 0.0322(14) Uani 1 1 d . . . . .
H23 H 0.5559 0.4113 0.2623 0.039 Uiso 1 1 calc R . . . .
C25 C 0.6579(2) 0.3696(2) 0.2833(4) 0.0344(15) Uani 1 1 d . . . . .
C26 C 0.7016(2) 0.3469(2) 0.2674(4) 0.0501(19) Uani 1 1 d . . . . .
H26 H 0.7086 0.3350 0.2205 0.060 Uiso 1 1 calc R . . . .
C27 C 0.7339(2) 0.3430(2) 0.3247(5) 0.056(2) Uani 1 1 d . . . . .
H27 H 0.7634 0.3278 0.3166 0.067 Uiso 1 1 calc R . . . .
C28 C 0.7236(2) 0.3613(2) 0.3945(5) 0.055(2) Uani 1 1 d . . . . .
H28 H 0.7466 0.3575 0.4316 0.066 Uiso 1 1 calc R . . . .
C29 C 0.6812(2) 0.3845(2) 0.4113(4) 0.0444(17) Uani 1 1 d . . . . .
H29 H 0.6750 0.3971 0.4581 0.053 Uiso 1 1 calc R . . . .
C30 C 0.6481(2) 0.3879(2) 0.3536(4) 0.0333(15) Uani 1 1 d . . . . .
C31 C 0.4413(2) 0.3091(2) 0.4484(4) 0.0413(16) Uani 1 1 d . . . . .
H31A H 0.4665 0.2917 0.4748 0.050 Uiso 1 1 calc DR . . . .
H31B H 0.4131 0.3106 0.4803 0.050 Uiso 1 1 calc R . . . .
C33 C 0.4291(3) 0.2987(2) 0.3106(4) 0.0486(18) Uani 1 1 d . . . . .
H33 H 0.4394 0.3295 0.2970 0.058 Uiso 1 1 calc R . . . .
C35 C 0.4010(2) 0.2260(2) 0.3052(4) 0.0402(16) Uani 1 1 d . . . . .
C36 C 0.3827(2) 0.1815(2) 0.2843(4) 0.0462(17) Uani 1 1 d . . . . .
H36 H 0.3758 0.1746 0.2350 0.055 Uiso 1 1 calc R . . . .
C37 C 0.3753(2) 0.1479(3) 0.3386(4) 0.0506(19) Uani 1 1 d . . . . .
H37 H 0.3634 0.1175 0.3257 0.061 Uiso 1 1 calc R . . . .
C38 C 0.3851(2) 0.1579(2) 0.4136(4) 0.0477(19) Uani 1 1 d . . . . .
H38 H 0.3794 0.1341 0.4488 0.057 Uiso 1 1 calc R . . . .
C39 C 0.4029(2) 0.2020(2) 0.4362(4) 0.0384(16) Uani 1 1 d . . . . .
H39 H 0.4095 0.2091 0.4855 0.046 Uiso 1 1 calc R . . . .
C40 C 0.4102(2) 0.2355(2) 0.3786(4) 0.0365(15) Uani 1 1 d . . . . .
C101 C 0.4355(2) 0.4157(2) -0.1695(3) 0.0265(13) Uani 1 1 d . . . . .
C102 C 0.4858(2) 0.4174(2) -0.1664(3) 0.0284(13) Uani 1 1 d . . . . .
C103 C 0.5131(2) 0.3747(2) -0.1644(3) 0.0299(14) Uani 1 1 d . . . . .
C104 C 0.4895(2) 0.3295(2) -0.1605(3) 0.0318(14) Uani 1 1 d . . . . .
C105 C 0.4389(2) 0.3280(2) -0.1614(3) 0.0299(14) Uani 1 1 d . . . . .
C106 C 0.4116(2) 0.3710(2) -0.1656(3) 0.0278(13) Uani 1 1 d . . . . .
C107 C 0.5114(2) 0.4660(2) -0.1635(3) 0.0445(17) Uani 1 1 d . . . . .
H10A H 0.5206 0.4755 -0.2126 0.067 Uiso 1 1 calc GR . . . .
H10B H 0.5398 0.4633 -0.1331 0.067 Uiso 1 1 calc GR . . . .
H10C H 0.4901 0.4898 -0.1429 0.067 Uiso 1 1 calc GR . . . .
C108 C 0.5188(2) 0.2829(2) -0.1563(4) 0.0472(18) Uani 1 1 d . . . . .
H10D H 0.5167 0.2661 -0.2027 0.071 Uiso 1 1 calc GR . . . .
H10E H 0.5060 0.2627 -0.1177 0.071 Uiso 1 1 calc GR . . . .
H10F H 0.5520 0.2904 -0.1459 0.071 Uiso 1 1 calc GR . . . .
C109 C 0.3568(2) 0.3684(2) -0.1677(3) 0.0393(16) Uani 1 1 d . . . . .
H10G H 0.3435 0.3994 -0.1545 0.059 Uiso 1 1 calc GR . . . .
H10H H 0.3457 0.3444 -0.1332 0.059 Uiso 1 1 calc GR . . . .
H10I H 0.3464 0.3599 -0.2166 0.059 Uiso 1 1 calc GR . . . .
C111 C 0.4064(2) 0.4610(2) -0.1831(3) 0.0335(15) Uani 1 1 d . . . . .
H11C H 0.4274 0.4855 -0.2043 0.040 Uiso 1 1 calc R . . . .
H11D H 0.3813 0.4539 -0.2190 0.040 Uiso 1 1 calc R . . . .
C113 C 0.3977(2) 0.4758(2) -0.0456(3) 0.0295(13) Uani 1 1 d . . . . .
H113 H 0.4251 0.4587 -0.0311 0.035 Uiso 1 1 calc R . . . .
C115 C 0.33297(19) 0.51874(19) -0.0417(3) 0.0217(12) Uani 1 1 d . . . . .
C116 C 0.2925(2) 0.5447(2) -0.0213(3) 0.0281(13) Uani 1 1 d . . . . .
H116 H 0.2856 0.5509 0.0282 0.034 Uiso 1 1 calc R . . . .
C117 C 0.2627(2) 0.5611(2) -0.0772(3) 0.0348(15) Uani 1 1 d . . . . .
H117 H 0.2353 0.5790 -0.0650 0.042 Uiso 1 1 calc R . . . .
C118 C 0.2725(2) 0.5516(2) -0.1514(3) 0.0364(15) Uani 1 1 d . . . . .
H118 H 0.2516 0.5634 -0.1875 0.044 Uiso 1 1 calc R . . . .
C119 C 0.3126(2) 0.5253(2) -0.1727(3) 0.0293(14) Uani 1 1 d . . . . .
H119 H 0.3195 0.5189 -0.2221 0.035 Uiso 1 1 calc R . . . .
C120 C 0.34181(19) 0.50895(19) -0.1159(3) 0.0240(12) Uani 1 1 d . . . . .
C121 C 0.5674(2) 0.3762(2) -0.1751(3) 0.0407(16) Uani 1 1 d . . . . .
H12A H 0.5763 0.3509 -0.2099 0.049 Uiso 1 1 calc R . . . .
H12B H 0.5759 0.4069 -0.1974 0.049 Uiso 1 1 calc R . . . .
C123 C 0.5817(2) 0.3665(2) -0.0370(3) 0.0385(16) Uani 1 1 d . . . . .
H123 H 0.5499 0.3712 -0.0218 0.046 Uiso 1 1 calc R . . . .
C125 C 0.6582(2) 0.3518(2) -0.0354(3) 0.0343(15) Uani 1 1 d . . . . .
C126 C 0.7058(2) 0.3397(2) -0.0165(4) 0.0445(17) Uani 1 1 d . . . . .
H126 H 0.7147 0.3321 0.0318 0.053 Uiso 1 1 calc R . . . .
C127 C 0.7388(2) 0.3399(2) -0.0737(4) 0.0504(19) Uani 1 1 d . . . . .
H127 H 0.7709 0.3323 -0.0633 0.061 Uiso 1 1 calc R . . . .
C128 C 0.7262(2) 0.3508(2) -0.1463(4) 0.0501(19) Uani 1 1 d . . . . .
H128 H 0.7501 0.3505 -0.1826 0.060 Uiso 1 1 calc R . . . .
C129 C 0.6792(2) 0.3622(2) -0.1660(4) 0.0415(16) Uani 1 1 d . . . . .
H129 H 0.6705 0.3699 -0.2143 0.050 Uiso 1 1 calc R . . . .
C130 C 0.6457(2) 0.3613(2) -0.1077(4) 0.0344(15) Uani 1 1 d . . . . .
C131 C 0.4125(2) 0.2803(2) -0.1592(3) 0.0412(16) Uani 1 1 d . . . . .
H13A H 0.3851 0.2818 -0.1925 0.049 Uiso 0.630(17) 1 calc R . P A 1
H13B H 0.4340 0.2550 -0.1767 0.049 Uiso 0.630(17) 1 calc R . P A 1
H13C H 0.3880 0.2796 -0.1976 0.049 Uiso 0.370(17) 1 calc R . P A 2
H13D H 0.4351 0.2541 -0.1682 0.049 Uiso 0.370(17) 1 calc R . P A 2
C133 C 0.4090(6) 0.2821(8) -0.0199(12) 0.038(4) Uani 0.630(17) 1 d . U P A 1
H133 H 0.4352 0.3029 -0.0130 0.046 Uiso 0.630(17) 1 calc R . P A 1
C137 C 0.2744(3) 0.1938(3) -0.0153(8) 0.048(3) Uani 0.630(17) 1 d . U P A 1
H137 H 0.2483 0.1772 0.0052 0.057 Uiso 0.630(17) 1 calc R . P A 1
C136 C 0.3073(3) 0.2173(3) 0.0304(6) 0.045(3) Uani 0.630(17) 1 d G U P A 1
H136 H 0.3033 0.2164 0.0815 0.054 Uiso 0.630(17) 1 calc R . P A 1
C135 C 0.3463(3) 0.2420(4) -0.0002(5) 0.0347(14) Uani 0.630(17) 1 d G U P A 1
C140 C 0.3523(3) 0.2433(4) -0.0766(5) 0.0365(15) Uani 0.630(17) 1 d G U P A 1
C139 C 0.3193(3) 0.2198(3) -0.1223(6) 0.037(2) Uani 0.630(17) 1 d G U P A 1
H139 H 0.3234 0.2207 -0.1734 0.044 Uiso 0.630(17) 1 calc R . P A 1
C138 C 0.2804(3) 0.1951(3) -0.0917(7) 0.049(3) Uani 0.630(17) 1 d G U P A 1
H138 H 0.2584 0.1794 -0.1223 0.059 Uiso 0.630(17) 1 calc R . P A 1
C142 C 0.4190(11) 0.2844(12) -0.021(2) 0.034(5) Uani 0.370(17) 1 d . U P A 2
H142 H 0.4500 0.2974 -0.0232 0.040 Uiso 0.370(17) 1 calc R . P A 2
C146 C 0.2796(5) 0.2011(6) 0.0240(10) 0.036(4) Uani 0.370(17) 1 d . U P A 2
H146 H 0.2543 0.1871 0.0503 0.043 Uiso 0.370(17) 1 calc R . P A 2
C145 C 0.3158(6) 0.2260(6) 0.0613(8) 0.036(4) Uani 0.370(17) 1 d G U P A 2
H145 H 0.3148 0.2285 0.1126 0.044 Uiso 0.370(17) 1 calc R . P A 2
C144 C 0.3536(6) 0.2470(6) 0.0221(9) 0.0347(14) Uani 0.370(17) 1 d G U P A 2
C149 C 0.3551(6) 0.2432(7) -0.0546(9) 0.0365(15) Uani 0.370(17) 1 d G U P A 2
C148 C 0.3189(6) 0.2183(6) -0.0920(9) 0.050(5) Uani 0.370(17) 1 d G U P A 2
H148 H 0.3199 0.2158 -0.1432 0.060 Uiso 0.370(17) 1 calc R . P A 2
C147 C 0.2811(5) 0.1973(5) -0.0527(10) 0.042(5) Uani 0.370(17) 1 d G U P A 2
H147 H 0.2568 0.1807 -0.0777 0.050 Uiso 0.370(17) 1 calc R . P A 2
N301 N 0.5810(3) 0.7389(3) 0.3573(6) 0.133(4) Uani 1 1 d . . . . .
C302 C 0.5660(3) 0.6995(4) 0.3584(5) 0.074(3) Uani 1 1 d . . . . .
C303 C 0.5480(4) 0.6491(3) 0.3599(4) 0.088(3) Uani 1 1 d . . . . .
H30A H 0.5193 0.6474 0.3898 0.131 Uiso 1 1 calc GR . . . .
H30B H 0.5724 0.6284 0.3805 0.131 Uiso 1 1 calc GR . . . .
H30C H 0.5406 0.6388 0.3105 0.131 Uiso 1 1 calc GR . . . .
B221 B 0.59678(16) 0.37735(16) 0.6244(2) 0.052(3) Uani 0.697(7) 1 d . U P B 1
F222 F 0.55332(18) 0.3711(2) 0.5855(3) 0.111(3) Uani 0.697(7) 1 d G U P B 1
F223 F 0.6343(2) 0.3870(3) 0.5742(3) 0.116(3) Uani 0.697(7) 1 d G U P B 1
F224 F 0.5921(3) 0.41627(18) 0.6736(3) 0.083(3) Uani 0.697(7) 1 d G U P B 1
F225 F 0.6075(2) 0.33510(18) 0.6640(3) 0.067(2) Uani 0.697(7) 1 d G U P B 1
F202 F 0.52858(13) 0.41701(15) 0.1182(2) 0.0671(12) Uani 1 1 d . . . . .
F203 F 0.47307(16) 0.3876(2) 0.1947(3) 0.1044(19) Uani 1 1 d . . . . .
F204 F 0.44982(13) 0.43409(13) 0.1001(2) 0.0606(12) Uani 1 1 d . . . . .
F205 F 0.47718(19) 0.36052(18) 0.0786(3) 0.112(2) Uani 1 1 d . . . . .
B201 B 0.4818(3) 0.3995(3) 0.1232(4) 0.0406(19) Uani 1 1 d . . . . .
F212 F 0.68603(12) 0.53875(14) 0.43699(18) 0.0478(10) Uani 1 1 d . . . . .
F213 F 0.60730(12) 0.55310(13) 0.41238(18) 0.0447(9) Uani 1 1 d . . . . .
F214 F 0.64971(15) 0.50353(14) 0.33823(19) 0.0562(11) Uani 1 1 d . . . . .
F215 F 0.66486(13) 0.58325(13) 0.33578(19) 0.0502(10) Uani 1 1 d . . . . .
B211 B 0.6516(2) 0.5451(3) 0.3807(4) 0.0325(16) Uani 1 1 d . . . . .
B231 B 0.5995(4) 0.3827(4) 0.6438(6) 0.085(5) Uani 0.303(7) 1 d . U P B 2
F232 F 0.6049(6) 0.3924(6) 0.5681(6) 0.102(5) Uani 0.303(7) 1 d G U P B 2
F233 F 0.6443(4) 0.3882(5) 0.6794(7) 0.088(5) Uani 0.303(7) 1 d G U P B 2
F234 F 0.5830(6) 0.3352(4) 0.6533(10) 0.083(5) Uani 0.303(7) 1 d G U P B 2
F235 F 0.5660(5) 0.4151(6) 0.6744(10) 0.080(5) Uani 0.303(7) 1 d G U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N14 2.084(4) . ?
Ag1 N114 2.095(4) . ?
Ag2 N24 2.094(5) . ?
Ag2 N124 2.098(5) . ?
Ag3 N34 2.170(7) . ?
Ag3 N134 2.084(12) . ?
Ag4 N34 1.914(12) . ?
Ag4 N143 2.11(2) . ?
N12 C11 1.485(6) . ?
N12 C13 1.336(6) . ?
N12 C20 1.385(6) . ?
N14 C13 1.311(6) . ?
N14 C15 1.395(7) . ?
N22 C21 1.482(7) . ?
N22 C23 1.340(7) . ?
N22 C30 1.388(7) . ?
N24 C23 1.323(7) . ?
N24 C25 1.397(7) . ?
N32 C31 1.451(8) . ?
N32 C33 1.365(8) . ?
N32 C40 1.399(7) . ?
N34 C33 1.305(8) . ?
N34 C35 1.396(8) . ?
N112 C111 1.458(7) . ?
N112 C113 1.342(6) . ?
N112 C120 1.405(7) . ?
N114 C113 1.302(7) . ?
N114 C115 1.384(6) . ?
N122 C121 1.465(7) . ?
N122 C123 1.342(7) . ?
N122 C130 1.389(7) . ?
N124 C123 1.309(7) . ?
N124 C125 1.388(7) . ?
N132 C131 1.46(2) . ?
N132 C133 1.30(4) . ?
N132 C140 1.38(2) . ?
N134 C133 1.25(2) . ?
N134 C135 1.382(11) . ?
N141 C131 1.48(4) . ?
N141 C142 1.46(6) . ?
N141 C149 1.39(5) . ?
N143 C142 1.42(4) . ?
N143 C144 1.38(2) . ?
C1 C2 1.404(7) . ?
C1 C6 1.396(7) . ?
C1 C11 1.509(7) . ?
C2 C3 1.417(7) . ?
C2 C7 1.518(7) . ?
C3 C4 1.400(7) . ?
C3 C21 1.513(7) . ?
C4 C5 1.395(8) . ?
C4 C8 1.517(8) . ?
C5 C6 1.415(8) . ?
C5 C31 1.506(7) . ?
C6 C9 1.511(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13 0.9300 . ?
C15 C16 1.386(7) . ?
C15 C20 1.405(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.402(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23 0.9300 . ?
C25 C26 1.391(8) . ?
C25 C30 1.394(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 H33 0.9300 . ?
C35 C36 1.384(8) . ?
C35 C40 1.374(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.367(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.410(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.408(8) . ?
C101 C102 1.391(7) . ?
C101 C106 1.404(8) . ?
C101 C111 1.508(7) . ?
C102 C103 1.401(8) . ?
C102 C107 1.518(8) . ?
C103 C104 1.410(8) . ?
C103 C121 1.515(8) . ?
C104 C105 1.399(8) . ?
C104 C108 1.523(8) . ?
C105 C106 1.412(8) . ?
C105 C131 1.507(8) . ?
C106 C109 1.517(8) . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C109 H10G 0.9600 . ?
C109 H10H 0.9600 . ?
C109 H10I 0.9600 . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C113 H113 0.9300 . ?
C115 C116 1.379(7) . ?
C115 C120 1.390(7) . ?
C116 H116 0.9300 . ?
C116 C117 1.381(7) . ?
C117 H117 0.9300 . ?
C117 C118 1.393(7) . ?
C118 H118 0.9300 . ?
C118 C119 1.380(8) . ?
C119 H119 0.9300 . ?
C119 C120 1.381(7) . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C123 H123 0.9300 . ?
C125 C126 1.399(8) . ?
C125 C130 1.378(8) . ?
C126 H126 0.9300 . ?
C126 C127 1.379(9) . ?
C127 H127 0.9300 . ?
C127 C128 1.391(9) . ?
C128 H128 0.9300 . ?
C128 C129 1.382(9) . ?
C129 H129 0.9300 . ?
C129 C130 1.403(8) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C131 H13C 0.9700 . ?
C131 H13D 0.9700 . ?
C133 H133 0.9300 . ?
C137 H137 0.9300 . ?
C137 C136 1.3900 . ?
C137 C138 1.3900 . ?
C136 H136 0.9300 . ?
C136 C135 1.3900 . ?
C135 C140 1.3900 . ?
C140 C139 1.3900 . ?
C139 H139 0.9300 . ?
C139 C138 1.3900 . ?
C138 H138 0.9300 . ?
C142 H142 0.9300 . ?
C146 H146 0.9300 . ?
C146 C145 1.3900 . ?
C146 C147 1.3900 . ?
C145 H145 0.9300 . ?
C145 C144 1.3900 . ?
C144 C149 1.3900 . ?
C149 C148 1.3900 . ?
C148 H148 0.9300 . ?
C148 C147 1.3900 . ?
C147 H147 0.9300 . ?
N301 C302 1.165(11) . ?
C302 C303 1.479(12) . ?
C303 H30A 0.9600 . ?
C303 H30B 0.9600 . ?
C303 H30C 0.9600 . ?
B221 F222 1.4021 . ?
B221 F223 1.4028 . ?
B221 F224 1.4026 . ?
B221 F225 1.4020 . ?
F202 B201 1.383(8) . ?
F203 B201 1.355(9) . ?
F204 B201 1.369(8) . ?
F205 B201 1.350(8) . ?
F212 B211 1.406(8) . ?
F213 B211 1.368(7) . ?
F214 B211 1.383(8) . ?
F215 B211 1.379(7) . ?
B231 F232 1.4026 . ?
B231 F233 1.4032 . ?
B231 F234 1.3991 . ?
B231 F235 1.4028 . ?

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
N14 Ag1 N114 173.12(17) . . ?
N24 Ag2 N124 176.40(19) . . ?
N134 Ag3 N34 171.0(5) . . ?
N34 Ag4 N143 162.6(8) . . ?
C13 N12 C11 126.2(4) . . ?
C13 N12 C20 107.4(4) . . ?
C20 N12 C11 125.5(4) . . ?
C13 N14 Ag1 127.6(4) . . ?
C13 N14 C15 105.5(4) . . ?
C15 N14 Ag1 126.7(3) . . ?
C23 N22 C21 127.0(5) . . ?
C23 N22 C30 108.2(5) . . ?
C30 N22 C21 124.8(5) . . ?
C23 N24 Ag2 128.4(4) . . ?
C23 N24 C25 105.8(5) . . ?
C25 N24 Ag2 125.4(4) . . ?
C33 N32 C31 127.9(5) . . ?
C33 N32 C40 105.4(5) . . ?
C40 N32 C31 126.4(5) . . ?
C33 N34 Ag3 131.5(5) . . ?
C33 N34 Ag4 125.7(6) . . ?
C33 N34 C35 105.9(6) . . ?
C35 N34 Ag3 122.6(5) . . ?
C35 N34 Ag4 128.0(6) . . ?
C113 N112 C111 129.1(5) . . ?
C113 N112 C120 106.4(4) . . ?
C120 N112 C111 124.4(4) . . ?
C113 N114 Ag1 129.7(4) . . ?
C113 N114 C115 106.2(4) . . ?
C115 N114 Ag1 123.5(3) . . ?
C123 N122 C121 129.7(5) . . ?
C123 N122 C130 106.3(5) . . ?
C130 N122 C121 123.6(5) . . ?
C123 N124 Ag2 125.2(4) . . ?
C123 N124 C125 105.9(5) . . ?
C125 N124 Ag2 126.0(4) . . ?
C133 N132 C131 132(2) . . ?
C133 N132 C140 107.4(18) . . ?
C140 N132 C131 120.0(18) . . ?
C133 N134 Ag3 125.6(11) . . ?
C133 N134 C135 104.8(12) . . ?
C135 N134 Ag3 129.4(9) . . ?
C142 N141 C131 117(3) . . ?
C149 N141 C131 137(4) . . ?
C149 N141 C142 100(3) . . ?
C142 N143 Ag4 133.1(18) . . ?
C144 N143 Ag4 120.8(15) . . ?
C144 N143 C142 104.8(19) . . ?
C2 C1 C11 120.8(5) . . ?
C6 C1 C2 120.7(5) . . ?
C6 C1 C11 118.3(5) . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 C7 120.8(5) . . ?
C3 C2 C7 120.8(5) . . ?
C2 C3 C21 119.5(5) . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 C21 119.0(5) . . ?
C3 C4 C8 120.6(5) . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 C8 120.2(5) . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 C31 121.5(5) . . ?
C6 C5 C31 118.2(5) . . ?
C1 C6 C5 119.9(5) . . ?
C1 C6 C9 121.2(5) . . ?
C5 C6 C9 118.9(5) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N12 C11 C1 112.4(4) . . ?
N12 C11 H11A 109.1 . . ?
N12 C11 H11B 109.1 . . ?
C1 C11 H11A 109.1 . . ?
C1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N12 C13 H13 123.3 . . ?
N14 C13 N12 113.4(5) . . ?
N14 C13 H13 123.3 . . ?
N14 C15 C20 108.6(5) . . ?
C16 C15 N14 131.2(5) . . ?
C16 C15 C20 120.3(5) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(5) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.1(6) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(6) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 122.0 . . ?
C18 C19 C20 115.9(5) . . ?
C20 C19 H19 122.0 . . ?
N12 C20 C15 105.2(4) . . ?
N12 C20 C19 132.6(5) . . ?
C19 C20 C15 122.2(5) . . ?
N22 C21 C3 113.8(5) . . ?
N22 C21 H21A 108.8 . . ?
N22 C21 H21B 108.8 . . ?
C3 C21 H21A 108.8 . . ?
C3 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N22 C23 H23 124.0 . . ?
N24 C23 N22 112.0(5) . . ?
N24 C23 H23 124.0 . . ?
C26 C25 N24 129.7(6) . . ?
C26 C25 C30 121.4(6) . . ?
C30 C25 N24 109.0(5) . . ?
C25 C26 H26 121.8 . . ?
C27 C26 C25 116.4(7) . . ?
C27 C26 H26 121.8 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(6) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 118.5 . . ?
C29 C28 C27 123.1(7) . . ?
C29 C28 H28 118.5 . . ?
C28 C29 H29 122.3 . . ?
C28 C29 C30 115.4(7) . . ?
C30 C29 H29 122.3 . . ?
N22 C30 C25 105.0(5) . . ?
N22 C30 C29 132.9(6) . . ?
C29 C30 C25 122.1(6) . . ?
N32 C31 C5 113.2(5) . . ?
N32 C31 H31A 108.9 . . ?
N32 C31 H31B 108.9 . . ?
C5 C31 H31A 108.9 . . ?
C5 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N32 C33 H33 123.4 . . ?
N34 C33 N32 113.1(6) . . ?
N34 C33 H33 123.4 . . ?
C36 C35 N34 131.0(6) . . ?
C40 C35 N34 108.9(6) . . ?
C40 C35 C36 120.1(6) . . ?
C35 C36 H36 121.2 . . ?
C37 C36 C35 117.5(7) . . ?
C37 C36 H36 121.2 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(7) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.0(6) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 122.8 . . ?
C38 C39 C40 114.4(6) . . ?
C40 C39 H39 122.8 . . ?
N32 C40 C39 129.1(6) . . ?
C35 C40 N32 106.6(5) . . ?
C35 C40 C39 124.2(6) . . ?
C102 C101 C106 119.9(5) . . ?
C102 C101 C111 120.8(5) . . ?
C106 C101 C111 119.1(5) . . ?
C101 C102 C103 120.6(5) . . ?
C101 C102 C107 119.9(5) . . ?
C103 C102 C107 119.5(5) . . ?
C102 C103 C104 120.0(5) . . ?
C102 C103 C121 120.6(5) . . ?
C104 C103 C121 119.1(5) . . ?
C103 C104 C108 120.5(6) . . ?
C105 C104 C103 119.2(5) . . ?
C105 C104 C108 120.3(6) . . ?
C104 C105 C106 120.7(5) . . ?
C104 C105 C131 120.7(5) . . ?
C106 C105 C131 118.6(5) . . ?
C101 C106 C105 119.5(5) . . ?
C101 C106 C109 120.7(5) . . ?
C105 C106 C109 119.8(5) . . ?
C102 C107 H10A 109.5 . . ?
C102 C107 H10B 109.5 . . ?
C102 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C104 C108 H10D 109.5 . . ?
C104 C108 H10E 109.5 . . ?
C104 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C106 C109 H10G 109.5 . . ?
C106 C109 H10H 109.5 . . ?
C106 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
N112 C111 C101 113.5(4) . . ?
N112 C111 H11C 108.9 . . ?
N112 C111 H11D 108.9 . . ?
C101 C111 H11C 108.9 . . ?
C101 C111 H11D 108.9 . . ?
H11C C111 H11D 107.7 . . ?
N112 C113 H113 123.4 . . ?
N114 C113 N112 113.2(5) . . ?
N114 C113 H113 123.4 . . ?
N114 C115 C120 109.0(5) . . ?
C116 C115 N114 130.9(5) . . ?
C116 C115 C120 120.1(5) . . ?
C115 C116 H116 121.3 . . ?
C115 C116 C117 117.4(5) . . ?
C117 C116 H116 121.3 . . ?
C116 C117 H117 119.1 . . ?
C116 C117 C118 121.8(6) . . ?
C118 C117 H117 119.1 . . ?
C117 C118 H118 119.2 . . ?
C119 C118 C117 121.5(6) . . ?
C119 C118 H118 119.2 . . ?
C118 C119 H119 122.1 . . ?
C118 C119 C120 115.8(5) . . ?
C120 C119 H119 122.1 . . ?
C115 C120 N112 105.2(4) . . ?
C119 C120 N112 131.4(5) . . ?
C119 C120 C115 123.4(5) . . ?
N122 C121 C103 115.4(5) . . ?
N122 C121 H12A 108.4 . . ?
N122 C121 H12B 108.4 . . ?
C103 C121 H12A 108.4 . . ?
C103 C121 H12B 108.4 . . ?
H12A C121 H12B 107.5 . . ?
N122 C123 H123 123.6 . . ?
N124 C123 N122 112.9(6) . . ?
N124 C123 H123 123.6 . . ?
N124 C125 C126 130.5(6) . . ?
C130 C125 N124 108.6(5) . . ?
C130 C125 C126 120.9(6) . . ?
C125 C126 H126 122.0 . . ?
C127 C126 C125 115.9(7) . . ?
C127 C126 H126 122.0 . . ?
C126 C127 H127 118.5 . . ?
C126 C127 C128 122.9(6) . . ?
C128 C127 H127 118.5 . . ?
C127 C128 H128 119.1 . . ?
C129 C128 C127 121.8(6) . . ?
C129 C128 H128 119.1 . . ?
C128 C129 H129 122.5 . . ?
C128 C129 C130 115.1(6) . . ?
C130 C129 H129 122.5 . . ?
N122 C130 C129 130.4(6) . . ?
C125 C130 N122 106.3(5) . . ?
C125 C130 C129 123.3(6) . . ?
N132 C131 C105 112.9(14) . . ?
N132 C131 H13A 109.0 . . ?
N132 C131 H13B 109.0 . . ?
N141 C131 C105 110(2) . . ?
N141 C131 H13C 109.7 . . ?
N141 C131 H13D 109.7 . . ?
C105 C131 H13A 109.0 . . ?
C105 C131 H13B 109.0 . . ?
C105 C131 H13C 109.7 . . ?
C105 C131 H13D 109.7 . . ?
H13A C131 H13B 107.8 . . ?
H13C C131 H13D 108.2 . . ?
N132 C133 H133 122.5 . . ?
N134 C133 N132 115.1(17) . . ?
N134 C133 H133 122.5 . . ?
C136 C137 H137 120.0 . . ?
C136 C137 C138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C137 C136 H136 120.0 . . ?
C137 C136 C135 120.0 . . ?
C135 C136 H136 120.0 . . ?
N134 C135 C136 130.9(7) . . ?
N134 C135 C140 109.1(7) . . ?
C136 C135 C140 120.0 . . ?
N132 C140 C135 103.2(12) . . ?
N132 C140 C139 136.7(12) . . ?
C139 C140 C135 120.0 . . ?
C140 C139 H139 120.0 . . ?
C138 C139 C140 120.0 . . ?
C138 C139 H139 120.0 . . ?
C137 C138 H138 120.0 . . ?
C139 C138 C137 120.0 . . ?
C139 C138 H138 120.0 . . ?
N141 C142 H142 124.5 . . ?
N143 C142 N141 111(3) . . ?
N143 C142 H142 124.5 . . ?
C145 C146 H146 120.0 . . ?
C145 C146 C147 120.0 . . ?
C147 C146 H146 120.0 . . ?
C146 C145 H145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
N143 C144 C145 131.7(12) . . ?
N143 C144 C149 108.3(12) . . ?
C145 C144 C149 120.0 . . ?
C144 C149 N141 112(2) . . ?
C144 C149 C148 120.0 . . ?
C148 C149 N141 126(2) . . ?
C149 C148 H148 120.0 . . ?
C147 C148 C149 120.0 . . ?
C147 C148 H148 120.0 . . ?
C146 C147 H147 120.0 . . ?
C148 C147 C146 120.0 . . ?
C148 C147 H147 120.0 . . ?
N301 C302 C303 178.6(10) . . ?
C302 C303 H30A 109.5 . . ?
C302 C303 H30B 109.5 . . ?
C302 C303 H30C 109.5 . . ?
H30A C303 H30B 109.5 . . ?
H30A C303 H30C 109.5 . . ?
H30B C303 H30C 109.5 . . ?
F222 B221 F223 109.4 . . ?
F222 B221 F224 109.5 . . ?
F224 B221 F223 109.4 . . ?
F225 B221 F222 109.5 . . ?
F225 B221 F223 109.5 . . ?
F225 B221 F224 109.5 . . ?
F203 B201 F202 108.3(6) . . ?
F203 B201 F204 110.1(6) . . ?
F204 B201 F202 109.8(6) . . ?
F205 B201 F202 109.3(6) . . ?
F205 B201 F203 111.0(7) . . ?
F205 B201 F204 108.3(6) . . ?
F213 B211 F212 108.8(5) . . ?
F213 B211 F214 109.4(5) . . ?
F213 B211 F215 111.2(6) . . ?
F214 B211 F212 108.8(5) . . ?
F215 B211 F212 110.0(5) . . ?
F215 B211 F214 108.6(5) . . ?
F232 B231 F233 109.4 . . ?
F232 B231 F235 109.4 . . ?
F234 B231 F232 109.5 . . ?
F234 B231 F233 109.5 . . ?
F234 B231 F235 109.5 . . ?
F235 B231 F233 109.4 . . ?


_ins_header                      
;
TITL OHS108-BF4_2_scale in P4(2)/n 
REM P4(2)/n (#86 in standard setting)
CELL 0.71073  27.636123  27.636123  18.073840  90.0000  90.0000  90.0000
ZERR    8.00   0.000758   0.000758   0.000748   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y, x+1/2, z+1/2 
SYMM  y+1/2,-x, z+1/2 
SFAC C H B N F Ag
UNIT 528.00 480.00 24.00 96.00 96.00 24.00
TREF
HKLF 4
END
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.152
_oxdiff_exptl_absorpt_empirical_full_min 0.939
####################################################################### 
# 
# 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_6-Ag-6_SbF6
_database_code_depnum_ccdc_archive 'CCDC 2126441'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_PLAT410_6-Ag-6_SbF6         
;
PROBLEM: Short Intra H...H Contact  H9B      ..H41A     .       1.99 Ang.  
RESPONSE: Due to hindered molecular structure.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H96 Ag3 N12, 3(F6 Sb)'
_chemical_formula_sum            'C84 H96 Ag3 F18 N12 Sb3'
_chemical_formula_weight         2304.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H102 N12 Ag3 Sb3 F18'
_chemical_oxdiff_usercomment     ACN
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'
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'
Sb Sb -0.0562 5.8946 '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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   31.61450(10)
_cell_length_b                   31.61450(10)
_cell_length_c                   19.04000(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19030.04(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    48515
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.4720
_cell_measurement_theta_min      2.6740
_shelx_estimated_absorpt_T_max   0.441
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    12.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64325
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.870
_diffrn_reflns_theta_min         2.709
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  34.00   1.00   11.00    --  -41.90  77.00 150.00  107
  2  ω    -71.00  34.00   1.00   11.00    --  -41.90  77.00  30.00  105
  3  ω   -116.00 -18.00   1.00   11.00    --  -41.90 -37.00-120.00   98
  4  ω     28.00  82.00   1.00   11.00    --   41.90-125.00 -90.00   54
  5  ω     40.00  66.00   1.00   42.00    --  112.00-111.00   0.00   26
  6  ω     37.00 129.00   1.00   42.00    --  112.00 -30.00  90.00   92
  7  ω     84.00 177.00   1.00   42.00    --  112.00  30.00 120.00   93
  8  ω     37.00 109.00   1.00   42.00    --  112.00-111.00 -90.00   72
  9  ω     70.00 109.00   1.00   42.00    --  112.00-111.00  90.00   39
 10  ω    116.00 178.00   1.00   42.00    --  112.00 111.00  60.00   62
 11  ω     58.00 138.00   1.00   42.00    --  112.00 -61.00 -60.00   80
 12  ω     43.00  69.00   1.00   42.00    --  112.00-111.00  90.00   26
 13  ω     76.00 109.00   1.00   42.00    --  112.00-111.00   0.00   33
 14  ω     37.00 143.00   1.00   42.00    --  112.00 -77.00  90.00  106
 15  ω     61.00 177.00   1.00   42.00    --  112.00  15.00  60.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0296922000
_diffrn_orient_matrix_UB_12      0.0383168000
_diffrn_orient_matrix_UB_13      0.0085835000
_diffrn_orient_matrix_UB_21      -0.0362442000
_diffrn_orient_matrix_UB_22      -0.0298325000
_diffrn_orient_matrix_UB_23      0.0216850000
_diffrn_orient_matrix_UB_31      0.0134383000
_diffrn_orient_matrix_UB_32      0.0040699000
_diffrn_orient_matrix_UB_33      0.0774535000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                9900
_reflns_number_total             9982
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 4511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0133(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9982
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.030
_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)+(0.0390P)²+60.4492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          ?
_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. Rigid bond restraints
 Sb10, F102, F103, F104
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C21(H21A,H21B), C41(H41A,H41B),
 C61(H61A,H61B)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C29(H29), C43(H43), C46(H46), C49(H49), C64(H64),
 C67(H67), C70(H70)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_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
Sb10 Sb 0.7500 0.41086(2) 0.3750 0.03922(13) Uani 1 2 d S TU P . .
F102 F 0.7542(2) 0.4109(3) 0.4718(3) 0.102(2) Uani 1 1 d . U . . .
F103 F 0.79168(12) 0.37023(13) 0.3698(3) 0.0677(13) Uani 1 1 d . U . . .
F104 F 0.79127(17) 0.45325(17) 0.3707(5) 0.102(2) Uani 1 1 d . U . . .
Sb20 Sb 0.87159(2) 0.35851(2) 0.85461(2) 0.03408(9) Uani 1 1 d . . . . .
F202 F 0.82646(13) 0.38387(14) 0.8054(2) 0.0526(10) Uani 1 1 d . . . . .
F203 F 0.83260(15) 0.32929(16) 0.9112(3) 0.0657(13) Uani 1 1 d . . . . .
F204 F 0.91620(14) 0.33234(15) 0.9019(2) 0.0577(11) Uani 1 1 d . . . . .
F205 F 0.90910(14) 0.38876(13) 0.7970(2) 0.0518(9) Uani 1 1 d . . . . .
F206 F 0.87108(17) 0.40202(15) 0.9204(2) 0.0660(12) Uani 1 1 d . . . . .
F207 F 0.87153(16) 0.31470(12) 0.7886(2) 0.0547(10) Uani 1 1 d . . . . .
Ag1 Ag 0.87704(2) 0.37534(2) 0.36126(2) 0.02997(9) Uani 1 1 d . . . . .
Ag3 Ag 0.7500 0.53867(2) 0.3750 0.03143(12) Uani 1 2 d S T P . .
N22 N 0.86549(13) 0.39371(14) 0.5813(2) 0.0271(9) Uani 1 1 d . . . . .
N24 N 0.88217(14) 0.38879(15) 0.4687(2) 0.0300(9) Uani 1 1 d . . . . .
N42 N 0.65437(13) 0.35921(14) 0.6052(2) 0.0264(8) Uani 1 1 d . . . . .
N44 N 0.62837(14) 0.37075(14) 0.4979(2) 0.0273(8) Uani 1 1 d . . . . .
N62 N 0.73657(14) 0.52900(13) 0.5979(2) 0.0257(8) Uani 1 1 d . . . . .
N69 N 0.74263(14) 0.54273(13) 0.4840(2) 0.0274(9) Uani 1 1 d . . . . .
C1 C 0.78797(17) 0.44631(17) 0.6522(3) 0.0279(10) Uani 1 1 d . . . . .
C2 C 0.79630(15) 0.40330(16) 0.6455(2) 0.0248(9) Uani 1 1 d . . . . .
C3 C 0.76313(14) 0.37359(16) 0.6436(2) 0.0228(9) Uani 1 1 d . . . . .
C4 C 0.72136(16) 0.38756(16) 0.6542(2) 0.0247(9) Uani 1 1 d . . . . .
C5 C 0.71239(17) 0.43098(16) 0.6633(2) 0.0255(10) Uani 1 1 d . . . . .
C6 C 0.74579(18) 0.46003(15) 0.6597(2) 0.0279(10) Uani 1 1 d . . . . .
C7 C 0.82389(19) 0.47841(19) 0.6546(3) 0.0353(12) Uani 1 1 d . . . . .
H7A H 0.8143 0.5049 0.6343 0.042 Uiso 1 1 calc R . . . .
H7B H 0.8473 0.4681 0.6264 0.042 Uiso 1 1 calc R . . . .
C8 C 0.8394(3) 0.4865(2) 0.7303(3) 0.0503(17) Uani 1 1 d . . . . .
H8A H 0.8621 0.5066 0.7295 0.075 Uiso 1 1 calc GR . . . .
H8B H 0.8492 0.4604 0.7504 0.075 Uiso 1 1 calc GR . . . .
H8C H 0.8165 0.4974 0.7580 0.075 Uiso 1 1 calc GR . . . .
C9 C 0.77246(16) 0.32754(16) 0.6296(3) 0.0292(10) Uani 1 1 d . . . . .
H9A H 0.7977 0.3255 0.6008 0.035 Uiso 1 1 calc R . . . .
H9B H 0.7492 0.3154 0.6033 0.035 Uiso 1 1 calc R . . . .
C10 C 0.7791(2) 0.30172(19) 0.6978(3) 0.0377(13) Uani 1 1 d . . . . .
H10A H 0.7806 0.2722 0.6865 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.7558 0.3066 0.7291 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.8050 0.3104 0.7199 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.66731(18) 0.44576(18) 0.6765(3) 0.0333(11) Uani 1 1 d . . . . .
H11A H 0.6675 0.4666 0.7139 0.040 Uiso 1 1 calc R . . . .
H11B H 0.6505 0.4219 0.6922 0.040 Uiso 1 1 calc R . . . .
C12 C 0.64633(18) 0.46512(18) 0.6115(3) 0.0366(12) Uani 1 1 d . . . . .
H12A H 0.6517 0.4475 0.5714 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.6578 0.4928 0.6032 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.6164 0.4672 0.6190 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.84206(15) 0.38805(17) 0.6474(3) 0.0269(10) Uani 1 1 d . . . . .
H21A H 0.8568 0.4031 0.6844 0.032 Uiso 1 1 calc R . . . .
H21B H 0.8423 0.3583 0.6595 0.032 Uiso 1 1 calc R . . . .
C23 C 0.85240(17) 0.38350(17) 0.5161(3) 0.0291(10) Uani 1 1 d . . . . .
H23 H 0.8253 0.3738 0.5058 0.035 Uiso 1 1 calc R . . . .
C25 C 0.91747(16) 0.40349(16) 0.5049(3) 0.0271(10) Uani 1 1 d . . . . .
C26 C 0.95739(17) 0.41597(17) 0.4814(3) 0.0303(10) Uani 1 1 d . . . . .
H26 H 0.9640 0.4151 0.4338 0.036 Uiso 1 1 calc R . . . .
C27 C 0.98710(17) 0.42975(18) 0.5297(3) 0.0338(11) Uani 1 1 d . . . . .
C28 C 0.97666(17) 0.43077(17) 0.6026(3) 0.0343(11) Uani 1 1 d . . . . .
C29 C 0.93701(16) 0.41920(17) 0.6264(3) 0.0317(11) Uani 1 1 d . . . . .
H29 H 0.9302 0.4199 0.6739 0.038 Uiso 1 1 calc R . . . .
C30 C 0.90760(16) 0.40640(16) 0.5759(3) 0.0266(10) Uani 1 1 d . . . . .
C31 C 1.03018(19) 0.4441(2) 0.5057(4) 0.0437(14) Uani 1 1 d . . . . .
H31A H 1.0361 0.4715 0.5247 0.066 Uiso 1 1 calc GR . . . .
H31B H 1.0307 0.4454 0.4553 0.066 Uiso 1 1 calc GR . . . .
H31C H 1.0512 0.4243 0.5216 0.066 Uiso 1 1 calc GR . . . .
C32 C 1.01036(19) 0.4431(2) 0.6553(4) 0.0439(14) Uani 1 1 d . . . . .
H32A H 0.9982 0.4443 0.7015 0.066 Uiso 1 1 calc GR . . . .
H32B H 1.0216 0.4704 0.6433 0.066 Uiso 1 1 calc GR . . . .
H32C H 1.0327 0.4226 0.6547 0.066 Uiso 1 1 calc GR . . . .
C41 C 0.68593(16) 0.35534(17) 0.6616(3) 0.0274(10) Uani 1 1 d . . . . .
H41A H 0.6979 0.3271 0.6608 0.033 Uiso 1 1 calc R . . . .
H41B H 0.6721 0.3593 0.7066 0.033 Uiso 1 1 calc R . . . .
C43 C 0.66285(16) 0.36492(16) 0.5356(3) 0.0262(10) Uani 1 1 d . . . . .
H43 H 0.6900 0.3647 0.5168 0.031 Uiso 1 1 calc R . . . .
C45 C 0.59475(15) 0.36921(16) 0.5451(2) 0.0255(9) Uani 1 1 d . . . . .
C46 C 0.55191(17) 0.37633(18) 0.5350(3) 0.0321(10) Uani 1 1 d . . . . .
H46 H 0.5414 0.3816 0.4902 0.039 Uiso 1 1 calc R . . . .
C47 C 0.52515(17) 0.37541(19) 0.5920(3) 0.0335(11) Uani 1 1 d . . . . .
C48 C 0.54094(16) 0.36537(17) 0.6610(3) 0.0306(11) Uani 1 1 d . . . . .
C49 C 0.58382(16) 0.35866(17) 0.6707(3) 0.0281(10) Uani 1 1 d . . . . .
H49 H 0.5947 0.3525 0.7149 0.034 Uiso 1 1 calc R . . . .
C50 C 0.61038(15) 0.36135(15) 0.6122(2) 0.0240(9) Uani 1 1 d . . . . .
C51 C 0.4787(2) 0.3864(2) 0.5834(3) 0.0473(15) Uani 1 1 d . . . . .
H51A H 0.4616 0.3641 0.6024 0.071 Uiso 1 1 calc GR . . . .
H51B H 0.4724 0.3899 0.5344 0.071 Uiso 1 1 calc GR . . . .
H51C H 0.4727 0.4123 0.6078 0.071 Uiso 1 1 calc GR . . . .
C52 C 0.51145(18) 0.3629(2) 0.7223(3) 0.0381(12) Uani 1 1 d . . . . .
H52A H 0.5269 0.3542 0.7633 0.057 Uiso 1 1 calc GR . . . .
H52B H 0.4896 0.3426 0.7126 0.057 Uiso 1 1 calc GR . . . .
H52C H 0.4990 0.3901 0.7304 0.057 Uiso 1 1 calc GR . . . .
C61 C 0.7373(2) 0.50706(17) 0.6661(3) 0.0332(12) Uani 1 1 d . . . . .
H61A H 0.7103 0.5112 0.6894 0.040 Uiso 1 1 calc R . . . .
H61B H 0.7590 0.5197 0.6954 0.040 Uiso 1 1 calc R . . . .
C63 C 0.73223(15) 0.57244(15) 0.5911(2) 0.0232(9) Uani 1 1 d . . . . .
C64 C 0.72709(16) 0.60414(16) 0.6401(3) 0.0286(10) Uani 1 1 d . . . . .
H64 H 0.7237 0.5978 0.6874 0.034 Uiso 1 1 calc R . . . .
C65 C 0.72717(16) 0.64581(16) 0.6169(3) 0.0311(11) Uani 1 1 d . . . . .
C66 C 0.73142(17) 0.65498(17) 0.5441(3) 0.0313(11) Uani 1 1 d . . . . .
C67 C 0.73578(16) 0.62236(17) 0.4956(3) 0.0290(10) Uani 1 1 d . . . . .
H67 H 0.7384 0.6283 0.4479 0.035 Uiso 1 1 calc R . . . .
C68 C 0.73625(16) 0.58109(15) 0.5193(2) 0.0235(9) Uani 1 1 d . . . . .
C70 C 0.74284(18) 0.51321(16) 0.5327(3) 0.0297(11) Uani 1 1 d . . . . .
H70 H 0.7469 0.4846 0.5233 0.036 Uiso 1 1 calc R . . . .
C71 C 0.7248(2) 0.68132(19) 0.6695(3) 0.0398(13) Uani 1 1 d . . . . .
H71A H 0.7503 0.6977 0.6674 0.060 Uiso 1 1 calc GR . . . .
H71B H 0.7215 0.6698 0.7158 0.060 Uiso 1 1 calc GR . . . .
H71C H 0.7010 0.6991 0.6587 0.060 Uiso 1 1 calc GR . . . .
C72 C 0.7323(2) 0.70028(19) 0.5212(4) 0.0439(14) Uani 1 1 d . . . . .
H72A H 0.7057 0.7133 0.5320 0.066 Uiso 1 1 calc GR . . . .
H72B H 0.7372 0.7017 0.4715 0.066 Uiso 1 1 calc GR . . . .
H72C H 0.7545 0.7149 0.5455 0.066 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb10 F102 1.847(5) 5_655 ?
Sb10 F102 1.847(5) . ?
Sb10 F103 1.843(4) . ?
Sb10 F103 1.843(4) 5_655 ?
Sb10 F104 1.872(5) 5_655 ?
Sb10 F104 1.872(5) . ?
Sb20 F202 1.885(4) . ?
Sb20 F203 1.879(4) . ?
Sb20 F204 1.867(4) . ?
Sb20 F205 1.877(4) . ?
Sb20 F206 1.861(4) . ?
Sb20 F207 1.870(4) . ?
Ag1 N24 2.095(4) . ?
Ag1 N44 2.091(4) 5_655 ?
Ag3 N69 2.093(4) . ?
Ag3 N69 2.093(4) 5_655 ?
N22 C21 1.472(6) . ?
N22 C23 1.347(6) . ?
N22 C30 1.394(6) . ?
N24 C23 1.315(7) . ?
N24 C25 1.392(7) . ?
N42 C41 1.472(6) . ?
N42 C43 1.364(6) . ?
N42 C50 1.399(6) . ?
N44 Ag1 2.091(4) 5_655 ?
N44 C43 1.318(7) . ?
N44 C45 1.393(6) . ?
N62 C61 1.473(6) . ?
N62 C63 1.386(6) . ?
N62 C70 1.353(6) . ?
N69 C68 1.401(6) . ?
N69 C70 1.315(6) . ?
C1 C2 1.391(7) . ?
C1 C6 1.410(8) . ?
C1 C7 1.524(7) . ?
C2 C3 1.408(6) . ?
C2 C21 1.525(7) . ?
C3 C4 1.407(7) . ?
C3 C9 1.509(7) . ?
C4 C5 1.413(7) . ?
C4 C41 1.521(7) . ?
C5 C6 1.401(7) . ?
C5 C11 1.520(7) . ?
C6 C61 1.516(7) . ?
C7 C8 1.543(8) . ?
C9 C10 1.548(7) . ?
C11 C12 1.532(8) . ?
C25 C26 1.396(7) . ?
C25 C30 1.389(7) . ?
C26 C27 1.386(8) . ?
C27 C28 1.427(9) . ?
C27 C31 1.507(8) . ?
C28 C29 1.382(8) . ?
C28 C32 1.515(8) . ?
C29 C30 1.397(7) . ?
C45 C46 1.387(7) . ?
C45 C50 1.391(7) . ?
C46 C47 1.378(7) . ?
C47 C48 1.440(7) . ?
C47 C51 1.519(8) . ?
C48 C49 1.385(7) . ?
C48 C52 1.497(7) . ?
C49 C50 1.398(7) . ?
C63 C64 1.378(7) . ?
C63 C68 1.400(7) . ?
C64 C65 1.389(7) . ?
C65 C66 1.423(8) . ?
C65 C71 1.506(7) . ?
C66 C67 1.391(8) . ?
C66 C72 1.497(8) . ?
C67 C68 1.381(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F102 Sb10 F102 180.0(5) . 5_655 ?
F102 Sb10 F104 90.3(4) 5_655 . ?
F102 Sb10 F104 89.7(4) 5_655 5_655 ?
F102 Sb10 F104 89.7(4) . . ?
F102 Sb10 F104 90.3(4) . 5_655 ?
F103 Sb10 F102 90.2(3) . . ?
F103 Sb10 F102 90.2(3) 5_655 5_655 ?
F103 Sb10 F102 89.8(3) . 5_655 ?
F103 Sb10 F102 89.8(3) 5_655 . ?
F103 Sb10 F103 91.6(3) 5_655 . ?
F103 Sb10 F104 178.4(3) . 5_655 ?
F103 Sb10 F104 89.9(2) 5_655 5_655 ?
F103 Sb10 F104 178.4(3) 5_655 . ?
F103 Sb10 F104 89.9(2) . . ?
F104 Sb10 F104 88.6(4) 5_655 . ?
F203 Sb20 F202 89.8(2) . . ?
F204 Sb20 F202 178.7(2) . . ?
F204 Sb20 F203 90.1(2) . . ?
F204 Sb20 F205 91.7(2) . . ?
F204 Sb20 F207 89.80(19) . . ?
F205 Sb20 F202 88.34(19) . . ?
F205 Sb20 F203 178.2(2) . . ?
F206 Sb20 F202 90.8(2) . . ?
F206 Sb20 F203 88.4(2) . . ?
F206 Sb20 F204 90.5(2) . . ?
F206 Sb20 F205 91.3(2) . . ?
F206 Sb20 F207 179.4(2) . . ?
F207 Sb20 F202 88.89(19) . . ?
F207 Sb20 F203 91.2(2) . . ?
F207 Sb20 F205 89.16(19) . . ?
N44 Ag1 N24 172.26(18) 5_655 . ?
N69 Ag3 N69 173.0(2) . 5_655 ?
C23 N22 C21 127.2(4) . . ?
C23 N22 C30 107.1(4) . . ?
C30 N22 C21 125.3(4) . . ?
C23 N24 Ag1 126.1(4) . . ?
C23 N24 C25 106.0(4) . . ?
C25 N24 Ag1 127.9(3) . . ?
C43 N42 C41 126.0(4) . . ?
C43 N42 C50 106.3(4) . . ?
C50 N42 C41 127.5(4) . . ?
C43 N44 Ag1 128.2(4) . 5_655 ?
C43 N44 C45 106.0(4) . . ?
C45 N44 Ag1 125.6(3) . 5_655 ?
C63 N62 C61 123.4(4) . . ?
C70 N62 C61 129.3(4) . . ?
C70 N62 C63 107.1(4) . . ?
C68 N69 Ag3 123.0(3) . . ?
C70 N69 Ag3 130.9(4) . . ?
C70 N69 C68 106.1(4) . . ?
C2 C1 C6 119.3(5) . . ?
C2 C1 C7 120.8(5) . . ?
C6 C1 C7 119.8(5) . . ?
C1 C2 C3 120.9(5) . . ?
C1 C2 C21 119.1(4) . . ?
C3 C2 C21 119.7(5) . . ?
C2 C3 C9 120.2(4) . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 C9 120.8(4) . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 C41 119.6(4) . . ?
C5 C4 C41 119.4(5) . . ?
C4 C5 C11 120.5(5) . . ?
C6 C5 C4 118.7(5) . . ?
C6 C5 C11 120.9(5) . . ?
C1 C6 C61 118.5(5) . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 C61 120.4(5) . . ?
C1 C7 C8 112.0(5) . . ?
C3 C9 C10 112.8(4) . . ?
C5 C11 C12 113.3(4) . . ?
N22 C21 C2 114.8(4) . . ?
N24 C23 N22 112.5(5) . . ?
N24 C25 C26 131.2(5) . . ?
C30 C25 N24 108.9(4) . . ?
C30 C25 C26 119.8(5) . . ?
C27 C26 C25 119.2(5) . . ?
C26 C27 C28 119.8(5) . . ?
C26 C27 C31 120.3(5) . . ?
C28 C27 C31 119.9(5) . . ?
C27 C28 C32 119.2(5) . . ?
C29 C28 C27 121.5(5) . . ?
C29 C28 C32 119.3(5) . . ?
C28 C29 C30 117.1(5) . . ?
N22 C30 C29 131.9(5) . . ?
C25 C30 N22 105.5(4) . . ?
C25 C30 C29 122.6(5) . . ?
N42 C41 C4 112.1(4) . . ?
N44 C43 N42 112.6(4) . . ?
C46 C45 N44 130.5(5) . . ?
C46 C45 C50 120.3(5) . . ?
C50 C45 N44 109.1(4) . . ?
C47 C46 C45 119.1(5) . . ?
C46 C47 C48 120.7(5) . . ?
C46 C47 C51 120.2(5) . . ?
C48 C47 C51 119.0(5) . . ?
C47 C48 C52 120.5(5) . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 C52 119.9(5) . . ?
C48 C49 C50 118.2(5) . . ?
C45 C50 N42 105.9(4) . . ?
C45 C50 C49 121.9(4) . . ?
C49 C50 N42 132.1(5) . . ?
N62 C61 C6 113.2(4) . . ?
N62 C63 C68 106.0(4) . . ?
C64 C63 N62 132.0(5) . . ?
C64 C63 C68 121.9(5) . . ?
C63 C64 C65 118.3(5) . . ?
C64 C65 C66 120.2(5) . . ?
C64 C65 C71 119.7(5) . . ?
C66 C65 C71 120.0(5) . . ?
C65 C66 C72 118.7(5) . . ?
C67 C66 C65 120.3(5) . . ?
C67 C66 C72 120.9(5) . . ?
C68 C67 C66 118.9(5) . . ?
C63 C68 N69 108.2(4) . . ?
C67 C68 N69 131.5(4) . . ?
C67 C68 C63 120.2(4) . . ?
N69 C70 N62 112.6(4) . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# 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_4-Ag-4_PF6
_database_code_depnum_ccdc_archive 'CCDC 2126435'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2021-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H72 Ag3 N12, 3(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C80 H84 Ag3 F18 N16 P3'
_chemical_formula_weight         2028.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H75 N15 Ag3 P3 F18'
_chemical_oxdiff_usercomment     ACN
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'
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.2463(5)
_cell_length_b                   18.9896(4)
_cell_length_c                   36.0946(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16619.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7680
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.4780
_cell_measurement_theta_min      3.0060
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.572
_exptl_absorpt_coefficient_mu    6.991
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 11 9 0.0238
-5 -11 -9 0.0238
-1 0 -23 0.0199
0 0 23 0.0315
16 0 0 0.0197
-16 0 0 0.0197

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.039
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
4.9841 11.0051 8.9887 0.8737 0.4649 -0.2554
-4.9841 -11.0051 -8.9887 -0.8737 -0.4649 0.2554
-1.0135 -0.0083 -23.0016 -0.1140 -0.1069 0.9716
0.0129 0.0076 23.0016 0.1237 0.0441 -0.9732
16.0097 0.0111 0.0001 -0.1567 1.0046 0.0254
-16.0097 -0.0111 -0.0001 0.1567 -1.0046 -0.0254

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            38547
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.128
_diffrn_reflns_theta_min         3.052
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  18.00   1.00   25.00    --  -41.78  37.00 -30.00   69
  2  ω     57.00  91.00   1.00   25.00    --   41.78-125.00 -30.00   34
  3  ω     53.00 116.00   1.00   25.00    --   41.78  37.00-180.00   63
  4  ω     59.00 109.00   1.00  115.00    --  112.00 -94.00-150.00   50
  5  ω    100.00 125.00   1.00  115.00    --  112.00 111.00 150.00   25
  6  ω     98.00 178.00   1.00  115.00    --  112.00  30.00  60.00   80
  7  ω     43.00 136.00   1.00  115.00    --  112.00 -45.00  60.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0098409000
_diffrn_orient_matrix_UB_12      0.0794734000
_diffrn_orient_matrix_UB_13      0.0053592000
_diffrn_orient_matrix_UB_21      0.0627404000
_diffrn_orient_matrix_UB_22      0.0122917000
_diffrn_orient_matrix_UB_23      0.0018780000
_diffrn_orient_matrix_UB_31      0.0015763000
_diffrn_orient_matrix_UB_32      0.0106375000
_diffrn_orient_matrix_UB_33      -0.0423151000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                11290
_reflns_number_total             16231
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.919
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         16231
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.057
_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)+(0.1083P)²+57.6191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2118
_refine_special_details          ?
_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. Rigid bond restraints
 N260, C261, C262, H26A, H26B, H26C
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C259, N257, C258, H25G, H25H, H25I
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F220, F221, P210
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
N260 \\sim C261 \\sim C262 \\sim H26A \\sim H26B \\sim H26C: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C259 \\sim N257 \\sim C258 \\sim H25G \\sim H25H \\sim H25I: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
P210 \\sim F220 \\sim F221: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 P231, F232, F233, F234, F235, F236, F237, F238, F239, F240, F241, F242, F243
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F217)=Sof(F218)=Sof(F219)=Sof(F220)=Sof(F221)=Sof(F222)=1-FVAR(1)
 Sof(F211)=Sof(F212)=Sof(F213)=Sof(F214)=Sof(F215)=Sof(F216)=FVAR(1)
 Sof(F238)=Sof(F239)=Sof(F240)=Sof(F241)=Sof(F242)=Sof(F243)=1-FVAR(2)
 Sof(F232)=Sof(F233)=Sof(F234)=Sof(F235)=Sof(F236)=Sof(F237)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C21(H21A,H21B), C41(H41A,H41B),
 C61(H61A,H61B), C107(H10D,H10E), C109(H10I,H10J), C111(H11F,H11G), C121(H12D,
 H12E), C141(H14A,H14B), C161(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C43(H43), C46(H46),
 C47(H47), C48(H48), C49(H49), C63(H63), C66(H66), C67(H67), C68(H68), C69(H69),
  C123(H123), C126(H126), C127(H127), C128(H128), C129(H129), C143(H143),
 C146(H146), C147(H147), C148(H148), C149(H149), C163(H163), C166(H166),
 C167(H167), C168(H168), C169(H169)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C108(H10F,H10G,
 H10H), C110(H11C,H11D,H11E), C112(H11H,H11I,H11J), C253(H25A,H25B,H25C),
 C256(H25D,H25E,H25F), C259(H25G,H25H,H25I), C262(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_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
Ag1 Ag 0.47630(2) 0.75244(3) 0.32589(2) 0.02580(14) Uani 1 1 d . . . . .
Ag2 Ag 0.73467(2) 0.58483(3) 0.33009(2) 0.02720(14) Uani 1 1 d . . . . .
Ag3 Ag 0.74080(2) 0.91261(3) 0.32416(2) 0.02718(14) Uani 1 1 d . . . . .
N22 N 0.4817(2) 0.7495(3) 0.20804(16) 0.0256(11) Uani 1 1 d . . . . .
N24 N 0.4642(2) 0.7534(3) 0.26835(15) 0.0250(11) Uani 1 1 d . . . . .
N42 N 0.7200(2) 0.5975(3) 0.21252(15) 0.0222(10) Uani 1 1 d . . . . .
N44 N 0.7387(2) 0.5855(3) 0.27256(14) 0.0241(11) Uani 1 1 d . . . . .
N62 N 0.7248(2) 0.8912(3) 0.20714(14) 0.0214(10) Uani 1 1 d . . . . .
N64 N 0.7449(2) 0.9070(3) 0.26665(15) 0.0251(11) Uani 1 1 d . . . . .
N122 N 0.5017(2) 0.7355(3) 0.44340(14) 0.0237(11) Uani 1 1 d . . . . .
N124 N 0.4787(2) 0.7391(3) 0.38366(15) 0.0250(11) Uani 1 1 d . . . . .
N142 N 0.7362(2) 0.6117(3) 0.44778(15) 0.0238(11) Uani 1 1 d . . . . .
N144 N 0.7454(2) 0.5906(3) 0.38751(15) 0.0264(11) Uani 1 1 d . . . . .
N162 N 0.7334(2) 0.9069(3) 0.44257(15) 0.0230(10) Uani 1 1 d . . . . .
N164 N 0.7488(2) 0.9156(3) 0.38183(14) 0.0256(11) Uani 1 1 d . . . . .
C1 C 0.6023(3) 0.8102(3) 0.17615(15) 0.0207(12) Uani 1 1 d . . . . .
C2 C 0.5724(2) 0.7470(3) 0.17614(16) 0.0208(12) Uani 1 1 d . . . . .
C3 C 0.6001(3) 0.6812(3) 0.17859(16) 0.0220(12) Uani 1 1 d . . . . .
C4 C 0.6580(2) 0.6804(3) 0.17785(16) 0.0205(11) Uani 1 1 d . . . . .
C5 C 0.6882(2) 0.7434(3) 0.17506(15) 0.0192(11) Uani 1 1 d . . . . .
C6 C 0.6602(2) 0.8082(3) 0.17525(15) 0.0191(11) Uani 1 1 d . . . . .
C7 C 0.5714(3) 0.8802(3) 0.17644(18) 0.0254(13) Uani 1 1 d . . . . .
H7A H 0.5915 0.9136 0.1917 0.031 Uiso 1 1 calc R . . . .
H7B H 0.5354 0.8734 0.1875 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5643(3) 0.9114(4) 0.1367(2) 0.0324(15) Uani 1 1 d . . . . .
H8A H 0.5432 0.8793 0.1218 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.5999 0.9184 0.1257 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.5453 0.9557 0.1382 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.5673(3) 0.6136(4) 0.18070(19) 0.0271(13) Uani 1 1 d . . . . .
H9A H 0.5320 0.6234 0.1922 0.033 Uiso 1 1 calc R . . . .
H9B H 0.5868 0.5805 0.1964 0.033 Uiso 1 1 calc R . . . .
C10 C 0.5573(3) 0.5793(4) 0.1430(2) 0.0323(15) Uani 1 1 d . . . . .
H10A H 0.5406 0.6129 0.1266 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.5331 0.5397 0.1459 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.5918 0.5638 0.1328 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.7498(3) 0.7415(3) 0.16984(17) 0.0206(12) Uani 1 1 d . . . . .
H11A H 0.7646 0.7006 0.1826 0.025 Uiso 1 1 calc R . . . .
H11B H 0.7659 0.7831 0.1811 0.025 Uiso 1 1 calc R . . . .
C12 C 0.7667(3) 0.7383(4) 0.12863(19) 0.0298(14) Uani 1 1 d . . . . .
H12A H 0.7542 0.7801 0.1162 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.7502 0.6978 0.1172 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.8061 0.7351 0.1268 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.5105(3) 0.7476(3) 0.17238(17) 0.0239(12) Uani 1 1 d . . . . .
H21A H 0.4997 0.7884 0.1579 0.029 Uiso 1 1 calc R . . . .
H21B H 0.4990 0.7060 0.1589 0.029 Uiso 1 1 calc R . . . .
C23 C 0.5024(3) 0.7534(3) 0.24265(18) 0.0249(13) Uani 1 1 d . . . . .
H23 H 0.5400 0.7559 0.2478 0.030 Uiso 1 1 calc R . . . .
C25 C 0.4145(3) 0.7497(3) 0.24989(17) 0.0214(12) Uani 1 1 d . . . . .
C26 C 0.3607(3) 0.7485(3) 0.26331(18) 0.0237(12) Uani 1 1 d . . . . .
H26 H 0.3537 0.7502 0.2886 0.028 Uiso 1 1 calc R . . . .
C27 C 0.3182(3) 0.7448(3) 0.23804(19) 0.0270(13) Uani 1 1 d . . . . .
H27 H 0.2820 0.7435 0.2465 0.032 Uiso 1 1 calc R . . . .
C28 C 0.3286(3) 0.7429(4) 0.1997(2) 0.0314(15) Uani 1 1 d . . . . .
H28 H 0.2991 0.7409 0.1833 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3820(3) 0.7440(4) 0.18590(18) 0.0283(14) Uani 1 1 d . . . . .
H29 H 0.3891 0.7424 0.1606 0.034 Uiso 1 1 calc R . . . .
C30 C 0.4247(2) 0.7476(3) 0.21190(18) 0.0230(12) Uani 1 1 d . . . . .
C41 C 0.6890(2) 0.6100(3) 0.17807(17) 0.0215(12) Uani 1 1 d . . . . .
H41A H 0.6627 0.5721 0.1746 0.026 Uiso 1 1 calc R . . . .
H41B H 0.7144 0.6090 0.1573 0.026 Uiso 1 1 calc R . . . .
C43 C 0.7005(2) 0.5999(3) 0.24758(17) 0.0223(12) Uani 1 1 d . . . . .
H43 H 0.6641 0.6104 0.2535 0.027 Uiso 1 1 calc R . . . .
C45 C 0.7874(2) 0.5727(3) 0.25208(18) 0.0227(12) Uani 1 1 d . . . . .
C46 C 0.8405(3) 0.5575(3) 0.26468(18) 0.0247(13) Uani 1 1 d . . . . .
H46 H 0.8481 0.5533 0.2898 0.030 Uiso 1 1 calc R . . . .
C47 C 0.8810(3) 0.5489(4) 0.2385(2) 0.0296(14) Uani 1 1 d . . . . .
H47 H 0.9168 0.5385 0.2460 0.036 Uiso 1 1 calc R . . . .
C48 C 0.8691(3) 0.5556(3) 0.20066(19) 0.0278(14) Uani 1 1 d . . . . .
H48 H 0.8975 0.5502 0.1836 0.033 Uiso 1 1 calc R . . . .
C49 C 0.8163(3) 0.5699(3) 0.18780(18) 0.0243(12) Uani 1 1 d . . . . .
H49 H 0.8085 0.5736 0.1626 0.029 Uiso 1 1 calc R . . . .
C50 C 0.7759(2) 0.5784(3) 0.21470(18) 0.0221(12) Uani 1 1 d . . . . .
C61 C 0.6935(2) 0.8761(3) 0.17337(17) 0.0217(12) Uani 1 1 d . . . . .
H61A H 0.7190 0.8731 0.1527 0.026 Uiso 1 1 calc R . . . .
H61B H 0.6686 0.9150 0.1686 0.026 Uiso 1 1 calc R . . . .
C63 C 0.7063(3) 0.8921(3) 0.24236(17) 0.0226(12) Uani 1 1 d . . . . .
H63 H 0.6698 0.8831 0.2488 0.027 Uiso 1 1 calc R . . . .
C65 C 0.7929(3) 0.9172(3) 0.24652(18) 0.0229(12) Uani 1 1 d . . . . .
C66 C 0.8463(3) 0.9329(3) 0.25820(19) 0.0256(13) Uani 1 1 d . . . . .
H66 H 0.8544 0.9401 0.2831 0.031 Uiso 1 1 calc R . . . .
C67 C 0.8868(3) 0.9374(3) 0.2312(2) 0.0297(14) Uani 1 1 d . . . . .
H67 H 0.9229 0.9475 0.2382 0.036 Uiso 1 1 calc R . . . .
C68 C 0.8746(3) 0.9272(4) 0.1937(2) 0.0301(14) Uani 1 1 d . . . . .
H68 H 0.9030 0.9292 0.1764 0.036 Uiso 1 1 calc R . . . .
C69 C 0.8213(3) 0.9140(3) 0.18146(19) 0.0264(13) Uani 1 1 d . . . . .
H69 H 0.8130 0.9092 0.1564 0.032 Uiso 1 1 calc R . . . .
C70 C 0.7807(2) 0.9082(3) 0.20913(18) 0.0211(12) Uani 1 1 d . . . . .
C101 C 0.6163(3) 0.8229(3) 0.47616(16) 0.0240(12) Uani 1 1 d . . . . .
C102 C 0.5889(3) 0.7581(3) 0.47807(17) 0.0228(12) Uani 1 1 d . . . . .
C103 C 0.6190(3) 0.6939(3) 0.47979(17) 0.0247(13) Uani 1 1 d . . . . .
C104 C 0.6767(3) 0.6970(3) 0.48201(17) 0.0244(12) Uani 1 1 d . . . . .
C105 C 0.7044(3) 0.7620(3) 0.48201(16) 0.0217(12) Uani 1 1 d . . . . .
C106 C 0.6741(3) 0.8241(3) 0.47854(16) 0.0232(12) Uani 1 1 d . . . . .
C107 C 0.5833(3) 0.8907(3) 0.47272(19) 0.0277(13) Uani 1 1 d . . . . .
H10D H 0.5492 0.8809 0.4596 0.033 Uiso 1 1 calc R . . . .
H10E H 0.6042 0.9243 0.4582 0.033 Uiso 1 1 calc R . . . .
C108 C 0.5694(3) 0.9236(4) 0.5104(2) 0.0351(15) Uani 1 1 d . . . . .
H10F H 0.5449 0.9626 0.5068 0.053 Uiso 1 1 calc GR . . . .
H10G H 0.6027 0.9397 0.5220 0.053 Uiso 1 1 calc GR . . . .
H10H H 0.5520 0.8890 0.5258 0.053 Uiso 1 1 calc GR . . . .
C109 C 0.5891(3) 0.6245(3) 0.4803(2) 0.0292(14) Uani 1 1 d . . . . .
H10I H 0.6113 0.5898 0.4674 0.035 Uiso 1 1 calc R . . . .
H10J H 0.5547 0.6296 0.4668 0.035 Uiso 1 1 calc R . . . .
C110 C 0.5764(3) 0.5975(4) 0.5192(2) 0.0379(16) Uani 1 1 d . . . . .
H11C H 0.5573 0.5533 0.5176 0.057 Uiso 1 1 calc GR . . . .
H11D H 0.5538 0.6311 0.5320 0.057 Uiso 1 1 calc GR . . . .
H11E H 0.6103 0.5910 0.5326 0.057 Uiso 1 1 calc GR . . . .
C111 C 0.7665(3) 0.7641(3) 0.48853(18) 0.0254(13) Uani 1 1 d . . . . .
H11F H 0.7834 0.7236 0.4768 0.030 Uiso 1 1 calc R . . . .
H11G H 0.7816 0.8062 0.4771 0.030 Uiso 1 1 calc R . . . .
C112 C 0.7809(3) 0.7641(4) 0.52959(19) 0.0329(15) Uani 1 1 d . . . . .
H11H H 0.8201 0.7607 0.5325 0.049 Uiso 1 1 calc GR . . . .
H11I H 0.7635 0.7247 0.5414 0.049 Uiso 1 1 calc GR . . . .
H11J H 0.7681 0.8070 0.5407 0.049 Uiso 1 1 calc GR . . . .
C121 C 0.5268(3) 0.7552(3) 0.47933(18) 0.0249(13) Uani 1 1 d . . . . .
H12D H 0.5156 0.7213 0.4980 0.030 Uiso 1 1 calc R . . . .
H12E H 0.5128 0.8009 0.4867 0.030 Uiso 1 1 calc R . . . .
C123 C 0.5109(3) 0.7653(3) 0.41003(18) 0.0241(12) Uani 1 1 d . . . . .
H123 H 0.5369 0.8004 0.4060 0.029 Uiso 1 1 calc R . . . .
C125 C 0.4467(3) 0.6879(3) 0.40074(18) 0.0249(12) Uani 1 1 d . . . . .
C126 C 0.4079(3) 0.6427(4) 0.3858(2) 0.0311(14) Uani 1 1 d . . . . .
H126 H 0.3982 0.6452 0.3609 0.037 Uiso 1 1 calc R . . . .
C127 C 0.3841(3) 0.5939(4) 0.4091(2) 0.0327(15) Uani 1 1 d . . . . .
H127 H 0.3585 0.5620 0.3997 0.039 Uiso 1 1 calc R . . . .
C128 C 0.3980(3) 0.5920(4) 0.4470(2) 0.0334(15) Uani 1 1 d . . . . .
H128 H 0.3806 0.5591 0.4621 0.040 Uiso 1 1 calc R . . . .
C129 C 0.4359(3) 0.6360(4) 0.46248(19) 0.0299(14) Uani 1 1 d . . . . .
H129 H 0.4448 0.6339 0.4875 0.036 Uiso 1 1 calc R . . . .
C130 C 0.4605(2) 0.6846(3) 0.43835(18) 0.0241(12) Uani 1 1 d . . . . .
C141 C 0.7101(3) 0.6294(3) 0.48367(17) 0.0246(12) Uani 1 1 d . . . . .
H14A H 0.7385 0.6342 0.5024 0.029 Uiso 1 1 calc R . . . .
H14B H 0.6861 0.5910 0.4911 0.029 Uiso 1 1 calc R . . . .
C143 C 0.7113(3) 0.6086(3) 0.41455(19) 0.0273(13) Uani 1 1 d . . . . .
H143 H 0.6740 0.6179 0.4109 0.033 Uiso 1 1 calc R . . . .
C145 C 0.7966(3) 0.5816(3) 0.40418(19) 0.0276(13) Uani 1 1 d . . . . .
C146 C 0.8474(3) 0.5652(4) 0.3884(2) 0.0310(14) Uani 1 1 d . . . . .
H146 H 0.8509 0.5567 0.3632 0.037 Uiso 1 1 calc R . . . .
C147 C 0.8924(3) 0.5620(4) 0.4120(2) 0.0355(16) Uani 1 1 d . . . . .
H147 H 0.9268 0.5500 0.4025 0.043 Uiso 1 1 calc R . . . .
C148 C 0.8871(3) 0.5765(4) 0.4499(2) 0.0366(16) Uani 1 1 d . . . . .
H148 H 0.9186 0.5758 0.4646 0.044 Uiso 1 1 calc R . . . .
C149 C 0.8370(3) 0.5918(4) 0.46613(19) 0.0309(14) Uani 1 1 d . . . . .
H149 H 0.8338 0.5997 0.4915 0.037 Uiso 1 1 calc R . . . .
C150 C 0.7912(3) 0.5947(3) 0.44234(19) 0.0267(13) Uani 1 1 d . . . . .
C161 C 0.7045(3) 0.8940(3) 0.47786(17) 0.0242(12) Uani 1 1 d . . . . .
H16A H 0.6784 0.9318 0.4821 0.029 Uiso 1 1 calc R . . . .
H16B H 0.7312 0.8948 0.4979 0.029 Uiso 1 1 calc R . . . .
C163 C 0.7119(3) 0.9021(3) 0.40812(17) 0.0246(12) Uani 1 1 d . . . . .
H163 H 0.6753 0.8906 0.4033 0.030 Uiso 1 1 calc R . . . .
C165 C 0.7976(3) 0.9298(3) 0.40004(18) 0.0254(13) Uani 1 1 d . . . . .
C166 C 0.8496(3) 0.9461(4) 0.3865(2) 0.0324(15) Uani 1 1 d . . . . .
H166 H 0.8563 0.9497 0.3611 0.039 Uiso 1 1 calc R . . . .
C167 C 0.8915(3) 0.9570(4) 0.4121(2) 0.0336(15) Uani 1 1 d . . . . .
H167 H 0.9267 0.9679 0.4038 0.040 Uiso 1 1 calc R . . . .
C168 C 0.8820(3) 0.9519(3) 0.4499(2) 0.0325(15) Uani 1 1 d . . . . .
H168 H 0.9112 0.9591 0.4661 0.039 Uiso 1 1 calc R . . . .
C169 C 0.8300(3) 0.9363(3) 0.46441(19) 0.0290(14) Uani 1 1 d . . . . .
H169 H 0.8238 0.9338 0.4898 0.035 Uiso 1 1 calc R . . . .
C170 C 0.7879(3) 0.9248(3) 0.43857(18) 0.0239(12) Uani 1 1 d . . . . .
P201 P 0.55901(7) 0.57808(10) 0.32055(6) 0.0343(4) Uani 1 1 d . . . . .
F202 F 0.5630(4) 0.5910(4) 0.36342(18) 0.090(2) Uani 1 1 d . . . . .
F203 F 0.5559(4) 0.5664(4) 0.27730(19) 0.093(2) Uani 1 1 d . . . . .
F204 F 0.4949(2) 0.5869(3) 0.3212(2) 0.086(2) Uani 1 1 d . . . . .
F205 F 0.5550(2) 0.4951(3) 0.3271(2) 0.0662(17) Uani 1 1 d . . . . .
F206 F 0.6246(2) 0.5691(3) 0.3183(2) 0.0698(18) Uani 1 1 d . . . . .
F207 F 0.5649(2) 0.6608(3) 0.31373(18) 0.0590(14) Uani 1 1 d . . . . .
P210 P 0.56579(7) 0.91623(10) 0.32933(5) 0.0307(4) Uani 1 1 d . U . . .
F211 F 0.5547(10) 0.9215(8) 0.3740(3) 0.071(6) Uani 0.64(3) 1 d . . P A 1
F212 F 0.5802(9) 0.9084(6) 0.2879(3) 0.063(4) Uani 0.64(3) 1 d . . P A 1
F213 F 0.5637(9) 1.0016(15) 0.3271(8) 0.036(4) Uani 0.64(3) 1 d . . P A 1
F214 F 0.5021(4) 0.9135(6) 0.3232(6) 0.056(4) Uani 0.64(3) 1 d . . P A 1
F215 F 0.5679(8) 0.8334(10) 0.3349(5) 0.048(4) Uani 0.64(3) 1 d . . P A 1
F216 F 0.6307(3) 0.9189(5) 0.3387(6) 0.052(4) Uani 0.64(3) 1 d . . P A 1
F217 F 0.5878(13) 0.9028(10) 0.3698(6) 0.059(6) Uani 0.36(3) 1 d . . P A 2
F218 F 0.5480(16) 0.9215(14) 0.2872(5) 0.067(8) Uani 0.36(3) 1 d . . P A 2
F219 F 0.564(2) 0.993(3) 0.3352(15) 0.052(12) Uani 0.36(3) 1 d . . P A 2
F220 F 0.5027(8) 0.9053(10) 0.3440(10) 0.053(6) Uani 0.36(3) 1 d . U P A 2
F221 F 0.5671(13) 0.8305(17) 0.3206(8) 0.042(5) Uani 0.36(3) 1 d . U P A 2
F222 F 0.6274(7) 0.9185(9) 0.3150(9) 0.050(6) Uani 0.36(3) 1 d . . P A 2
P231 P 0.76267(8) 0.50776(9) 0.57552(5) 0.0299(4) Uani 1 1 d . U . . .
F232 F 0.7345(3) 0.4976(3) 0.61485(18) 0.0521(17) Uani 0.822(9) 1 d . U P B 1
F233 F 0.7897(4) 0.5221(4) 0.5362(2) 0.066(2) Uani 0.822(9) 1 d . U P B 1
F234 F 0.7450(4) 0.4291(4) 0.5664(2) 0.060(2) Uani 0.822(9) 1 d . U P B 1
F235 F 0.8194(3) 0.4826(5) 0.5914(3) 0.075(2) Uani 0.822(9) 1 d . U P B 1
F236 F 0.7778(3) 0.5873(3) 0.5854(2) 0.0561(18) Uani 0.822(9) 1 d . U P B 1
F237 F 0.7050(3) 0.5344(5) 0.5598(3) 0.073(2) Uani 0.822(9) 1 d . U P B 1
F238 F 0.7753(16) 0.4207(17) 0.5681(9) 0.050(5) Uani 0.178(9) 1 d . U P B 2
F239 F 0.7775(13) 0.5909(15) 0.5664(8) 0.043(5) Uani 0.178(9) 1 d . U P B 2
F240 F 0.7252(12) 0.5039(12) 0.5407(8) 0.038(4) Uani 0.178(9) 1 d . U P B 2
F241 F 0.8138(12) 0.4942(18) 0.5494(9) 0.048(5) Uani 0.178(9) 1 d . U P B 2
F242 F 0.8036(15) 0.5051(17) 0.6095(8) 0.049(5) Uani 0.178(9) 1 d . U P B 2
F243 F 0.7117(13) 0.5260(16) 0.5966(9) 0.051(5) Uani 0.178(9) 1 d . U P B 2
N251 N 0.5251(3) 0.7409(4) 0.0754(2) 0.0500(18) Uani 1 1 d . . . . .
C252 C 0.5717(4) 0.7327(5) 0.0766(2) 0.0410(18) Uani 1 1 d . . . . .
C253 C 0.6305(4) 0.7228(7) 0.0785(2) 0.057(3) Uani 1 1 d . . . . .
H25A H 0.6474 0.7419 0.0567 0.086 Uiso 1 1 calc GR . . . .
H25B H 0.6386 0.6734 0.0802 0.086 Uiso 1 1 calc GR . . . .
H25C H 0.6447 0.7464 0.1000 0.086 Uiso 1 1 calc GR . . . .
N254 N 0.7900(3) 0.7535(3) 0.3950(2) 0.0422(16) Uani 1 1 d . . . . .
C255 C 0.8327(4) 0.7562(4) 0.4078(2) 0.0360(17) Uani 1 1 d . . . . .
C256 C 0.8863(4) 0.7606(4) 0.4257(3) 0.048(2) Uani 1 1 d . . . . .
H25D H 0.9034 0.8047 0.4195 0.072 Uiso 1 1 calc GR . . . .
H25E H 0.9092 0.7226 0.4172 0.072 Uiso 1 1 calc GR . . . .
H25F H 0.8818 0.7574 0.4520 0.072 Uiso 1 1 calc GR . . . .
N257 N 0.4259(6) 0.8637(9) 0.4690(3) 0.126(6) Uani 1 1 d . U . . .
C258 C 0.4192(4) 0.8800(6) 0.4401(3) 0.052(2) Uani 1 1 d . U . . .
C259 C 0.4117(7) 0.8993(9) 0.4019(4) 0.108(5) Uani 1 1 d . U . . .
H25G H 0.3916 0.8628 0.3893 0.163 Uiso 1 1 calc GR U . . .
H25H H 0.4470 0.9053 0.3903 0.163 Uiso 1 1 calc GR U . . .
H25I H 0.3913 0.9426 0.4005 0.163 Uiso 1 1 calc GR U . . .
N260 N 0.6703(7) 0.7506(6) 0.2792(5) 0.125(6) Uani 1 1 d . U . . .
C261 C 0.6672(5) 0.7468(5) 0.3108(6) 0.083(3) Uani 1 1 d . U . . .
C262 C 0.6635(5) 0.7430(6) 0.3496(5) 0.082(3) Uani 1 1 d . U . . .
H26A H 0.6397 0.7047 0.3564 0.124 Uiso 1 1 calc GR U . . .
H26B H 0.6488 0.7863 0.3591 0.124 Uiso 1 1 calc GR U . . .
H26C H 0.6995 0.7352 0.3599 0.124 Uiso 1 1 calc GR U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N24 2.098(6) . ?
Ag1 N124 2.102(5) . ?
Ag2 Ag3 3.3309(7) 8_755 ?
Ag2 N44 2.079(5) . ?
Ag2 N144 2.092(5) . ?
Ag3 Ag2 3.3310(7) 8_765 ?
Ag3 N64 2.081(5) . ?
Ag3 N164 2.091(5) . ?
N22 C21 1.464(8) . ?
N22 C23 1.348(9) . ?
N22 C30 1.390(7) . ?
N24 C23 1.312(8) . ?
N24 C25 1.377(8) . ?
N42 C41 1.472(8) . ?
N42 C43 1.352(8) . ?
N42 C50 1.405(7) . ?
N44 C43 1.321(8) . ?
N44 C45 1.415(8) . ?
N62 C61 1.464(8) . ?
N62 C63 1.348(8) . ?
N62 C70 1.396(8) . ?
N64 C63 1.314(8) . ?
N64 C65 1.385(8) . ?
N122 C121 1.480(8) . ?
N122 C123 1.349(8) . ?
N122 C130 1.402(8) . ?
N124 C123 1.326(9) . ?
N124 C125 1.389(8) . ?
N142 C141 1.480(8) . ?
N142 C143 1.344(9) . ?
N142 C150 1.386(9) . ?
N144 C143 1.324(9) . ?
N144 C145 1.390(9) . ?
N162 C161 1.473(8) . ?
N162 C163 1.351(8) . ?
N162 C170 1.372(9) . ?
N164 C163 1.329(9) . ?
N164 C165 1.380(9) . ?
C1 C2 1.401(9) . ?
C1 C6 1.404(8) . ?
C1 C7 1.525(9) . ?
C2 C3 1.421(9) . ?
C2 C21 1.509(8) . ?
C3 C4 1.405(8) . ?
C3 C9 1.512(8) . ?
C4 C5 1.407(9) . ?
C4 C41 1.533(8) . ?
C5 C6 1.406(8) . ?
C5 C11 1.505(8) . ?
C6 C61 1.523(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.561(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.527(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.544(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23 0.9300 . ?
C25 C26 1.392(9) . ?
C25 C30 1.394(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.406(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.398(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 H43 0.9300 . ?
C45 C46 1.394(9) . ?
C45 C50 1.382(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.374(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.402(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.389(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C63 H63 0.9300 . ?
C65 C66 1.394(9) . ?
C65 C70 1.392(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.387(10) . ?
C67 H67 0.9300 . ?
C67 C68 1.399(10) . ?
C68 H68 0.9300 . ?
C68 C69 1.388(9) . ?
C69 H69 0.9300 . ?
C69 C70 1.407(9) . ?
C101 C102 1.398(9) . ?
C101 C106 1.406(9) . ?
C101 C107 1.521(9) . ?
C102 C103 1.423(9) . ?
C102 C121 1.509(9) . ?
C103 C104 1.402(9) . ?
C103 C109 1.505(9) . ?
C104 C105 1.404(9) . ?
C104 C141 1.519(9) . ?
C105 C106 1.396(9) . ?
C105 C111 1.524(9) . ?
C106 C161 1.518(8) . ?
C107 H10D 0.9700 . ?
C107 H10E 0.9700 . ?
C107 C108 1.532(9) . ?
C108 H10F 0.9600 . ?
C108 H10G 0.9600 . ?
C108 H10H 0.9600 . ?
C109 H10I 0.9700 . ?
C109 H10J 0.9700 . ?
C109 C110 1.528(10) . ?
C110 H11C 0.9600 . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C111 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C111 C112 1.522(9) . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C112 H11J 0.9600 . ?
C121 H12D 0.9700 . ?
C121 H12E 0.9700 . ?
C123 H123 0.9300 . ?
C125 C126 1.384(9) . ?
C125 C130 1.399(9) . ?
C126 H126 0.9300 . ?
C126 C127 1.376(10) . ?
C127 H127 0.9300 . ?
C127 C128 1.411(11) . ?
C128 H128 0.9300 . ?
C128 C129 1.361(10) . ?
C129 H129 0.9300 . ?
C129 C130 1.403(9) . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C143 H143 0.9300 . ?
C145 C146 1.391(10) . ?
C145 C150 1.406(10) . ?
C146 H146 0.9300 . ?
C146 C147 1.386(10) . ?
C147 H147 0.9300 . ?
C147 C148 1.398(11) . ?
C148 H148 0.9300 . ?
C148 C149 1.380(10) . ?
C149 H149 0.9300 . ?
C149 C150 1.406(10) . ?
C161 H16A 0.9700 . ?
C161 H16B 0.9700 . ?
C163 H163 0.9300 . ?
C165 C166 1.389(10) . ?
C165 C170 1.414(9) . ?
C166 H166 0.9300 . ?
C166 C167 1.389(10) . ?
C167 H167 0.9300 . ?
C167 C168 1.386(11) . ?
C168 H168 0.9300 . ?
C168 C169 1.395(10) . ?
C169 H169 0.9300 . ?
C169 C170 1.402(9) . ?
P201 F202 1.570(7) . ?
P201 F203 1.578(7) . ?
P201 F204 1.563(5) . ?
P201 F205 1.596(5) . ?
P201 F206 1.601(5) . ?
P201 F207 1.596(5) . ?
P210 F211 1.638(10) . ?
P210 F212 1.543(11) . ?
P210 F213 1.62(3) . ?
P210 F214 1.560(9) . ?
P210 F215 1.586(19) . ?
P210 F216 1.610(8) . ?
P210 F217 1.575(18) . ?
P210 F218 1.58(2) . ?
P210 F219 1.48(6) . ?
P210 F220 1.631(18) . ?
P210 F221 1.66(3) . ?
P210 F222 1.582(15) . ?
P231 F232 1.588(6) . ?
P231 F233 1.587(7) . ?
P231 F234 1.588(7) . ?
P231 F235 1.565(8) . ?
P231 F236 1.594(7) . ?
P231 F237 1.590(8) . ?
P231 F238 1.70(3) . ?
P231 F239 1.65(3) . ?
P231 F240 1.55(2) . ?
P231 F241 1.58(3) . ?
P231 F242 1.58(3) . ?
P231 F243 1.49(3) . ?
N251 C252 1.141(12) . ?
C252 C253 1.440(12) . ?
C253 H25A 0.9600 . ?
C253 H25B 0.9600 . ?
C253 H25C 0.9600 . ?
N254 C255 1.135(11) . ?
C255 C256 1.454(13) . ?
C256 H25D 0.9600 . ?
C256 H25E 0.9600 . ?
C256 H25F 0.9600 . ?
N257 C258 1.102(14) . ?
C258 C259 1.437(15) . ?
C259 H25G 0.9600 . ?
C259 H25H 0.9600 . ?
C259 H25I 0.9600 . ?
N260 C261 1.14(2) . ?
C261 C262 1.41(2) . ?
C262 H26A 0.9600 . ?
C262 H26B 0.9600 . ?
C262 H26C 0.9600 . ?

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
N24 Ag1 N124 170.9(2) . . ?
N44 Ag2 Ag3 86.17(15) . 8_755 ?
N44 Ag2 N144 169.6(2) . . ?
N144 Ag2 Ag3 95.36(15) . 8_755 ?
N64 Ag3 Ag2 96.06(15) . 8_765 ?
N64 Ag3 N164 171.9(2) . . ?
N164 Ag3 Ag2 83.84(15) . 8_765 ?
C23 N22 C21 129.6(5) . . ?
C23 N22 C30 106.2(5) . . ?
C30 N22 C21 124.2(6) . . ?
C23 N24 Ag1 126.9(4) . . ?
C23 N24 C25 106.0(5) . . ?
C25 N24 Ag1 127.0(4) . . ?
C43 N42 C41 127.3(5) . . ?
C43 N42 C50 107.1(5) . . ?
C50 N42 C41 125.6(5) . . ?
C43 N44 Ag2 130.5(4) . . ?
C43 N44 C45 105.4(5) . . ?
C45 N44 Ag2 124.0(4) . . ?
C63 N62 C61 127.9(5) . . ?
C63 N62 C70 105.8(5) . . ?
C70 N62 C61 126.3(5) . . ?
C63 N64 Ag3 130.0(5) . . ?
C63 N64 C65 106.2(5) . . ?
C65 N64 Ag3 123.8(4) . . ?
C123 N122 C121 127.4(5) . . ?
C123 N122 C130 106.9(5) . . ?
C130 N122 C121 125.5(5) . . ?
C123 N124 Ag1 133.1(5) . . ?
C123 N124 C125 105.8(5) . . ?
C125 N124 Ag1 120.6(4) . . ?
C143 N142 C141 126.8(6) . . ?
C143 N142 C150 107.2(5) . . ?
C150 N142 C141 126.0(5) . . ?
C143 N144 Ag2 131.8(5) . . ?
C143 N144 C145 105.7(6) . . ?
C145 N144 Ag2 122.2(5) . . ?
C163 N162 C161 127.0(5) . . ?
C163 N162 C170 106.9(5) . . ?
C170 N162 C161 126.1(5) . . ?
C163 N164 Ag3 130.1(4) . . ?
C163 N164 C165 105.9(5) . . ?
C165 N164 Ag3 123.9(5) . . ?
C2 C1 C6 119.6(6) . . ?
C2 C1 C7 119.6(5) . . ?
C6 C1 C7 120.9(6) . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 C21 120.5(6) . . ?
C3 C2 C21 118.9(6) . . ?
C2 C3 C9 120.1(6) . . ?
C4 C3 C2 118.7(6) . . ?
C4 C3 C9 121.2(6) . . ?
C3 C4 C5 120.8(6) . . ?
C3 C4 C41 119.9(5) . . ?
C5 C4 C41 119.2(5) . . ?
C4 C5 C11 120.2(5) . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 C11 120.2(5) . . ?
C1 C6 C5 120.5(6) . . ?
C1 C6 C61 120.6(5) . . ?
C5 C6 C61 118.9(5) . . ?
C1 C7 H7A 109.1 . . ?
C1 C7 H7B 109.1 . . ?
C1 C7 C8 112.3(5) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 108.8 . . ?
C3 C9 H9B 108.8 . . ?
C3 C9 C10 113.6(5) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.1 . . ?
C5 C11 H11B 109.1 . . ?
C5 C11 C12 112.6(5) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N22 C21 C2 113.3(5) . . ?
N22 C21 H21A 108.9 . . ?
N22 C21 H21B 108.9 . . ?
C2 C21 H21A 108.9 . . ?
C2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N22 C23 H23 123.5 . . ?
N24 C23 N22 113.1(6) . . ?
N24 C23 H23 123.5 . . ?
N24 C25 C26 130.6(6) . . ?
N24 C25 C30 108.9(5) . . ?
C26 C25 C30 120.5(6) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.2(6) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(6) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 121.7 . . ?
C28 C29 C30 116.7(6) . . ?
C30 C29 H29 121.7 . . ?
N22 C30 C25 105.9(6) . . ?
N22 C30 C29 132.0(6) . . ?
C25 C30 C29 122.1(6) . . ?
N42 C41 C4 113.3(5) . . ?
N42 C41 H41A 108.9 . . ?
N42 C41 H41B 108.9 . . ?
C4 C41 H41A 108.9 . . ?
C4 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
N42 C43 H43 123.7 . . ?
N44 C43 N42 112.7(5) . . ?
N44 C43 H43 123.7 . . ?
C46 C45 N44 129.5(6) . . ?
C50 C45 N44 109.1(5) . . ?
C50 C45 C46 121.4(6) . . ?
C45 C46 H46 121.3 . . ?
C47 C46 C45 117.4(6) . . ?
C47 C46 H46 121.3 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.8(6) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 118.9 . . ?
C49 C48 C47 122.3(6) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 H49 122.0 . . ?
C48 C49 C50 116.1(6) . . ?
C50 C49 H49 122.0 . . ?
C45 C50 N42 105.7(5) . . ?
C45 C50 C49 122.0(6) . . ?
C49 C50 N42 132.2(6) . . ?
N62 C61 C6 113.8(5) . . ?
N62 C61 H61A 108.8 . . ?
N62 C61 H61B 108.8 . . ?
C6 C61 H61A 108.8 . . ?
C6 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
N62 C63 H63 123.4 . . ?
N64 C63 N62 113.2(6) . . ?
N64 C63 H63 123.4 . . ?
N64 C65 C66 130.6(6) . . ?
N64 C65 C70 108.3(5) . . ?
C70 C65 C66 121.1(6) . . ?
C65 C66 H66 121.3 . . ?
C67 C66 C65 117.3(6) . . ?
C67 C66 H66 121.3 . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.4(6) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 119.0 . . ?
C69 C68 C67 122.0(6) . . ?
C69 C68 H68 119.0 . . ?
C68 C69 H69 122.0 . . ?
C68 C69 C70 116.1(6) . . ?
C70 C69 H69 122.0 . . ?
N62 C70 C69 131.4(6) . . ?
C65 C70 N62 106.5(5) . . ?
C65 C70 C69 122.1(6) . . ?
C102 C101 C106 119.0(6) . . ?
C102 C101 C107 119.9(6) . . ?
C106 C101 C107 121.0(6) . . ?
C101 C102 C103 120.8(6) . . ?
C101 C102 C121 120.5(6) . . ?
C103 C102 C121 118.7(6) . . ?
C102 C103 C109 120.2(6) . . ?
C104 C103 C102 118.6(6) . . ?
C104 C103 C109 121.2(6) . . ?
C103 C104 C105 121.0(6) . . ?
C103 C104 C141 119.9(6) . . ?
C105 C104 C141 119.2(6) . . ?
C104 C105 C111 119.8(6) . . ?
C106 C105 C104 119.4(6) . . ?
C106 C105 C111 120.7(6) . . ?
C101 C106 C161 119.9(6) . . ?
C105 C106 C101 121.1(6) . . ?
C105 C106 C161 119.0(6) . . ?
C101 C107 H10D 109.0 . . ?
C101 C107 H10E 109.0 . . ?
C101 C107 C108 112.8(6) . . ?
H10D C107 H10E 107.8 . . ?
C108 C107 H10D 109.0 . . ?
C108 C107 H10E 109.0 . . ?
C107 C108 H10F 109.5 . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10F C108 H10G 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C103 C109 H10I 108.8 . . ?
C103 C109 H10J 108.8 . . ?
C103 C109 C110 113.7(6) . . ?
H10I C109 H10J 107.7 . . ?
C110 C109 H10I 108.8 . . ?
C110 C109 H10J 108.8 . . ?
C109 C110 H11C 109.5 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11C C110 H11D 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C105 C111 H11F 109.2 . . ?
C105 C111 H11G 109.2 . . ?
H11F C111 H11G 107.9 . . ?
C112 C111 C105 112.1(5) . . ?
C112 C111 H11F 109.2 . . ?
C112 C111 H11G 109.2 . . ?
C111 C112 H11H 109.5 . . ?
C111 C112 H11I 109.5 . . ?
C111 C112 H11J 109.5 . . ?
H11H C112 H11I 109.5 . . ?
H11H C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
N122 C121 C102 113.2(5) . . ?
N122 C121 H12D 108.9 . . ?
N122 C121 H12E 108.9 . . ?
C102 C121 H12D 108.9 . . ?
C102 C121 H12E 108.9 . . ?
H12D C121 H12E 107.8 . . ?
N122 C123 H123 123.6 . . ?
N124 C123 N122 112.8(6) . . ?
N124 C123 H123 123.6 . . ?
N124 C125 C130 109.2(5) . . ?
C126 C125 N124 130.0(6) . . ?
C126 C125 C130 120.8(6) . . ?
C125 C126 H126 121.1 . . ?
C127 C126 C125 117.7(7) . . ?
C127 C126 H126 121.1 . . ?
C126 C127 H127 119.7 . . ?
C126 C127 C128 120.6(6) . . ?
C128 C127 H127 119.7 . . ?
C127 C128 H128 118.5 . . ?
C129 C128 C127 123.0(7) . . ?
C129 C128 H128 118.5 . . ?
C128 C129 H129 122.1 . . ?
C128 C129 C130 115.8(6) . . ?
C130 C129 H129 122.1 . . ?
N122 C130 C129 132.5(6) . . ?
C125 C130 N122 105.4(5) . . ?
C125 C130 C129 122.0(6) . . ?
N142 C141 C104 112.6(5) . . ?
N142 C141 H14A 109.1 . . ?
N142 C141 H14B 109.1 . . ?
C104 C141 H14A 109.1 . . ?
C104 C141 H14B 109.1 . . ?
H14A C141 H14B 107.8 . . ?
N142 C143 H143 123.6 . . ?
N144 C143 N142 112.9(6) . . ?
N144 C143 H143 123.6 . . ?
N144 C145 C146 129.9(7) . . ?
N144 C145 C150 108.6(6) . . ?
C146 C145 C150 121.5(6) . . ?
C145 C146 H146 121.4 . . ?
C147 C146 C145 117.1(7) . . ?
C147 C146 H146 121.4 . . ?
C146 C147 H147 119.3 . . ?
C146 C147 C148 121.3(7) . . ?
C148 C147 H147 119.3 . . ?
C147 C148 H148 118.8 . . ?
C149 C148 C147 122.5(7) . . ?
C149 C148 H148 118.8 . . ?
C148 C149 H149 121.8 . . ?
C148 C149 C150 116.4(7) . . ?
C150 C149 H149 121.8 . . ?
N142 C150 C145 105.7(6) . . ?
N142 C150 C149 133.1(6) . . ?
C149 C150 C145 121.2(6) . . ?
N162 C161 C106 112.9(5) . . ?
N162 C161 H16A 109.0 . . ?
N162 C161 H16B 109.0 . . ?
C106 C161 H16A 109.0 . . ?
C106 C161 H16B 109.0 . . ?
H16A C161 H16B 107.8 . . ?
N162 C163 H163 123.7 . . ?
N164 C163 N162 112.6(6) . . ?
N164 C163 H163 123.7 . . ?
N164 C165 C166 130.9(6) . . ?
N164 C165 C170 108.2(6) . . ?
C166 C165 C170 120.9(6) . . ?
C165 C166 H166 121.3 . . ?
C167 C166 C165 117.5(7) . . ?
C167 C166 H166 121.3 . . ?
C166 C167 H167 119.2 . . ?
C168 C167 C166 121.7(7) . . ?
C168 C167 H167 119.2 . . ?
C167 C168 H168 118.9 . . ?
C167 C168 C169 122.2(6) . . ?
C169 C168 H168 118.9 . . ?
C168 C169 H169 121.9 . . ?
C168 C169 C170 116.2(6) . . ?
C170 C169 H169 121.9 . . ?
N162 C170 C165 106.3(5) . . ?
N162 C170 C169 132.2(6) . . ?
C169 C170 C165 121.5(6) . . ?
F202 P201 F203 178.8(5) . . ?
F202 P201 F205 90.7(4) . . ?
F202 P201 F206 90.2(4) . . ?
F202 P201 F207 89.6(4) . . ?
F203 P201 F205 90.2(4) . . ?
F203 P201 F206 89.1(4) . . ?
F203 P201 F207 89.5(4) . . ?
F204 P201 F202 91.7(5) . . ?
F204 P201 F203 89.0(5) . . ?
F204 P201 F205 92.4(3) . . ?
F204 P201 F206 178.1(5) . . ?
F204 P201 F207 89.2(3) . . ?
F205 P201 F206 87.9(3) . . ?
F205 P201 F207 178.3(3) . . ?
F207 P201 F206 90.5(3) . . ?
F212 P210 F211 175.9(8) . . ?
F212 P210 F213 93.1(10) . . ?
F212 P210 F214 94.7(7) . . ?
F212 P210 F215 91.1(8) . . ?
F212 P210 F216 89.2(6) . . ?
F213 P210 F211 89.0(10) . . ?
F214 P210 F211 88.8(7) . . ?
F214 P210 F213 89.8(10) . . ?
F214 P210 F215 90.9(9) . . ?
F214 P210 F216 176.0(6) . . ?
F215 P210 F211 86.7(6) . . ?
F215 P210 F213 175.6(11) . . ?
F215 P210 F216 88.5(8) . . ?
F216 P210 F211 87.3(7) . . ?
F216 P210 F213 90.5(9) . . ?
F217 P210 F218 172.9(12) . . ?
F217 P210 F220 89.8(10) . . ?
F217 P210 F221 90.6(11) . . ?
F217 P210 F222 89.2(10) . . ?
F218 P210 F220 93.7(11) . . ?
F218 P210 F221 83.4(12) . . ?
F219 P210 F217 92(2) . . ?
F219 P210 F218 94(2) . . ?
F219 P210 F220 93(2) . . ?
F219 P210 F221 177(2) . . ?
F219 P210 F222 93(2) . . ?
F220 P210 F221 87.4(14) . . ?
F222 P210 F218 86.7(11) . . ?
F222 P210 F220 174.3(9) . . ?
F222 P210 F221 87.0(13) . . ?
F232 P231 F234 87.4(4) . . ?
F232 P231 F236 90.8(4) . . ?
F232 P231 F237 88.8(4) . . ?
F233 P231 F232 177.0(4) . . ?
F233 P231 F234 95.0(4) . . ?
F233 P231 F236 86.7(4) . . ?
F233 P231 F237 89.4(5) . . ?
F234 P231 F236 177.5(4) . . ?
F234 P231 F237 89.4(5) . . ?
F235 P231 F232 90.8(5) . . ?
F235 P231 F233 91.0(5) . . ?
F235 P231 F234 91.4(5) . . ?
F235 P231 F236 90.3(5) . . ?
F235 P231 F237 179.1(6) . . ?
F237 P231 F236 88.9(5) . . ?
F239 P231 F238 149.0(18) . . ?
F240 P231 F238 86.1(14) . . ?
F240 P231 F239 90.6(14) . . ?
F240 P231 F241 88.3(16) . . ?
F240 P231 F242 174.5(16) . . ?
F241 P231 F238 66.8(18) . . ?
F241 P231 F239 82.3(16) . . ?
F242 P231 F238 88.7(16) . . ?
F242 P231 F239 92.8(15) . . ?
F242 P231 F241 87.9(18) . . ?
F243 P231 F238 117.1(18) . . ?
F243 P231 F239 93.4(16) . . ?
F243 P231 F240 86.5(17) . . ?
F243 P231 F241 173.2(19) . . ?
F243 P231 F242 97.6(19) . . ?
N251 C252 C253 179.2(10) . . ?
C252 C253 H25A 109.5 . . ?
C252 C253 H25B 109.5 . . ?
C252 C253 H25C 109.5 . . ?
H25A C253 H25B 109.5 . . ?
H25A C253 H25C 109.5 . . ?
H25B C253 H25C 109.5 . . ?
N254 C255 C256 177.5(8) . . ?
C255 C256 H25D 109.5 . . ?
C255 C256 H25E 109.5 . . ?
C255 C256 H25F 109.5 . . ?
H25D C256 H25E 109.5 . . ?
H25D C256 H25F 109.5 . . ?
H25E C256 H25F 109.5 . . ?
N257 C258 C259 178.1(12) . . ?
C258 C259 H25G 109.5 . . ?
C258 C259 H25H 109.5 . . ?
C258 C259 H25I 109.5 . . ?
H25G C259 H25H 109.5 . . ?
H25G C259 H25I 109.5 . . ?
H25H C259 H25I 109.5 . . ?
N260 C261 C262 179.4(14) . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?


_ins_header                      
;
TITL OHI-115_numabs in Pbca 
REM Pbca (#61, found as Pcab in ba-c setting)
CELL 1.54184  24.246260  18.989583  36.094638  90.0000  90.0000  90.0000
ZERR    8.00   0.000470   0.000392   0.000699   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y, z+1/2 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y+1/2,-z 
SFAC C H N F P Ag
UNIT 624.00 600.00 120.00 144.00 24.00 24.00
TREF
HKLF 4
END
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.119
_oxdiff_exptl_absorpt_empirical_full_min 0.846
####################################################################### 
# 
# 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_5-Ag-5_PF6
_database_code_depnum_ccdc_archive 'CCDC 2126439'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C78 H84 Ag3 N12, 3(F6 P), 6(C2 H6 O S), 3(H2 O)'
_chemical_formula_sum            'C90 H126 Ag3 F18 N12 O9 P3 S6'
_chemical_formula_weight         2470.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C92 H127 N12 Ag3 P3 F18 S7 O7'
_chemical_oxdiff_usercomment     DMSO/CHCl3
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'
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'
S S 0.3331 0.5567 '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                   18.0250(4)
_cell_length_b                   18.7080(4)
_cell_length_c                   19.9407(4)
_cell_angle_alpha                62.663(2)
_cell_angle_beta                 79.563(2)
_cell_angle_gamma                69.602(2)
_cell_volume                     5596.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26602
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.4480
_cell_measurement_theta_min      2.4690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.361
_exptl_absorpt_correction_T_max  0.66046
_exptl_absorpt_correction_T_min  0.63646
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2532
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 3 12 0.0462
-1 11 4 0.0446
7 -6 1 0.0411
-1 0 -11 0.0262
1 -11 -4 0.0446
-11 -6 0 0.0571
-5 6 9 0.0419
0 8 12 0.0246
1 -10 0 0.0324
11 6 0 0.0571

_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.075
_exptl_crystal_size_rad          0.046
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
-2.0040 2.9940 11.9938 0.8972 -0.0544 -0.4242
-0.9979 11.0041 4.0067 -0.1542 -0.5662 -0.8197
6.9956 -6.0035 0.9963 0.3863 0.0160 0.9346
-0.9946 0.0069 -10.9928 -0.9582 0.0260 -0.0128
0.9979 -11.0041 -4.0067 0.1542 0.5662 0.8197
-10.9989 -6.0051 -0.0091 0.2265 0.8470 -0.4719
-5.0007 5.9973 8.9975 0.4892 -0.0901 -0.8373
-0.0029 7.9973 11.9989 0.6793 -0.4286 -0.5933
0.9964 -10.0061 -0.0086 0.4560 0.5172 0.7306
10.9989 6.0051 0.0091 -0.2265 -0.8470 0.4719

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44929
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.726
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -3.00   1.00    6.00    --  -41.78 125.00 -30.00   93
  2  ω    -66.00  29.00   1.00    6.00    --  -41.78  37.00 -30.00   95
  3  ω    -95.00  -7.00   1.00    6.00    --  -41.78 125.00  60.00   88
  4  ω   -108.00 -17.00   1.00    6.00    --  -41.78 -37.00 150.00   91
  5  ω     82.00 115.00   1.00   22.00    --  112.00-111.00 150.00   33
  6  ω     84.00 177.00   1.00   22.00    --  112.00  61.00  60.00   93
  7  ω     84.00 177.00   1.00   22.00    --  112.00  61.00  30.00   93
  8  ω     95.00 177.00   1.00   22.00    --  112.00  61.00 150.00   82
  9  ω     72.00 115.00   1.00   22.00    --  112.00-111.00 -90.00   43
 10  ω     41.00 125.00   1.00   22.00    --  112.00 -61.00-150.00   84
 11  ω     77.00 116.00   1.00   22.00    --  112.00-111.00   0.00   39
 12  ω     39.00  65.00   1.00   22.00    --  112.00-111.00 -90.00   26
 13  ω     63.00 150.00   1.00   22.00    --  112.00 178.00 -60.00   87
 14  ω     65.00 141.00   1.00   22.00    --  112.00 -61.00  60.00   76
 15  ω     96.00 178.00   1.00   22.00    --  112.00  61.00 120.00   82
 16  ω     99.00 177.00   1.00   22.00    --  112.00  61.00  90.00   78
 17  ω     48.00 145.00   1.00   22.00    --  112.00 -77.00 -30.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0040402000
_diffrn_orient_matrix_UB_12      -0.0452449000
_diffrn_orient_matrix_UB_13      0.0867738000
_diffrn_orient_matrix_UB_21      -0.0462746000
_diffrn_orient_matrix_UB_22      -0.0562957000
_diffrn_orient_matrix_UB_23      0.0017861000
_diffrn_orient_matrix_UB_31      0.0785018000
_diffrn_orient_matrix_UB_32      -0.0651945000
_diffrn_orient_matrix_UB_33      -0.0059750000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                20051
_reflns_number_total             22995
_reflns_odcompleteness_completeness 98.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.915
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1505
_refine_ls_number_reflns         22995
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.073
_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)+(0.1086P)²+16.9376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          ?
_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, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 F238-F239
 -2 with sigma of 0.02
 F232-F235
 -2 with sigma of 0.02
 O322-H40K
 1.84 with sigma of 0.005
 O332-H40L
 1.97 with sigma of 0.01
 H40L_$1-O332_$1
 1.97 with sigma of 0.02
 H36G-S361_$2
 3.6 with sigma of 0.01
 H10I-H13B
 -2.1 with sigma of 0.02
 H35A-H35F
 -2.1 with sigma of 0.01
 C354-C353
 2.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O403) = Uanis(O404)
Uanis(O402) = Uanis(O403)
Uanis(O405) = Uanis(O406)
4. Rigid body (RIGU) restrains
 P201, F202, F203, F204, F205, F206, F207, F208, F209, F210, F211, F212, F213
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P231, F232, F233, F234, F235, F236, F237, F238, F239, F240, F241, F242, F243
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S341, O342, O343, C344, C345, C346, C347
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 H36J, C366, S361, O363, C365, S362, H36A, H36B, H36C, H36D, H36E, H36F, H36G,
 H36H, H36I, H36K, H36L, O364
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S351, O352, C353, C354
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F238)=Sof(F239)=Sof(F240)=Sof(F241)=Sof(F242)=Sof(F243)=1-FVAR(1)
 Sof(F232)=Sof(F233)=Sof(F234)=Sof(F235)=Sof(F236)=Sof(F237)=FVAR(1)
 Sof(F208)=Sof(F209)=Sof(F210)=Sof(F211)=Sof(F212)=Sof(F213)=1-FVAR(2)
 Sof(F202)=Sof(F203)=Sof(F204)=Sof(F205)=Sof(F206)=Sof(F207)=FVAR(2)
 Sof(S362)=Sof(O343)=Sof(O364)=Sof(O402)=Sof(H40C)=Sof(H40D)=Sof(C344)=
 Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C347)=Sof(H34J)=Sof(H34K)=Sof(H34L)=
 Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(H36J)=Sof(H36K)=Sof(H36L)=1-FVAR(3)
 Sof(S361)=Sof(O342)=Sof(O363)=Sof(O403)=Sof(H40E)=Sof(H40F)=Sof(C345)=
 Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C346)=Sof(H34G)=Sof(H34H)=Sof(H34I)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(H36G)=Sof(H36H)=Sof(H36I)=FVAR(3)
 Fixed Sof: S321(0.5) S331(0.5) O322(0.5) O332(0.5) O401(0.5) H40A(0.5)
 H40B(0.5) O404(0.5) H40G(0.5) H40H(0.5) O405(0.5) H40I(0.5) H40J(0.5)
 O406(0.5) H40K(0.5) H40L(0.5) C323(0.5) H32A(0.5) H32C(0.5) H32B(0.5)
 C324(0.5) H32D(0.5) H32E(0.5) H32F(0.5) C333(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5) C334(0.5) H33D(0.5) H33E(0.5) H33F(0.5)
 Fixed X: H40A(0.54101) H40B(0.486119) H40C(0.895321) H40D(0.88572)
 H40E(0.193081) H40F(0.126381) H40G(0.71527) H40H(0.76628) H40I(0.583381)
 H40J(0.61165) H40K(0.56541) H40L(0.5505)
 Fixed Y: H40A(0.11165) H40B(0.07488) H40C(0.936989) H40D(0.986649) H40E(-
 0.00183) H40F(0.02961) H40G(0.95237) H40H(0.95848) H40I(0.958549)
 H40J(0.87616) H40K(0.80983) H40L(0.77932)
 Fixed Z: H40A(0.42085) H40B(0.42795) H40C(0.29087) H40D(0.21997)
 H40E(0.74814) H40F(0.70968) H40G(0.447439) H40H(0.38835) H40I(0.479259)
 H40J(0.494449) H40K(0.439789) H40L(0.514709)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C31(H31A,H31B), C51(H51A,H51B), C111(H11C,H11D), C131(H13A,
 H13B), C151(H15A,H15B)
6.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C33(H33), C36(H36), C39(H39), C53(H53),
 C56(H56), C59(H59), C113(H113), C116(H116), C119(H119), C133(H133), C136(H136),
  C139(H139), C153(H153), C156(H156), C159(H159)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F),
 C109(H10G,H10H,H10I), C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C141(H14A,
 H14B,H14C), C142(H14D,H14E,H14F), C161(H16A,H16B,H16C), C162(H16D,H16E,H16F),
 C303(H30A,H30B,H30C), C304(H30D,H30E,H30F), C313(H31C,H31D,H31E), C314(H31F,
 H31G,H31H), C323(H32A,H32C,H32B), C324(H32D,H32E,H32F), C333(H33A,H33B,H33C),
 C334(H33D,H33E,H33F), C344(H34A,H34B,H34C), C345(H34D,H34E,H34F), C346(H34G,
 H34H,H34I), C347(H34J,H34K,H34L), C353(H35A,H35B,H35C), C354(H35D,H35E,H35F),
 C365(H36A,H36B,H36C), C365(H36D,H36E,H36F), C366(H36G,H36H,H36I), C366(H36J,
 H36K,H36L)
;
_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
Ag1 Ag 0.38647(2) 0.90340(2) 0.05863(2) 0.02901(9) Uani 1 1 d . . . . .
Ag2 Ag 0.57348(2) 0.59819(2) 0.37432(2) 0.02939(9) Uani 1 1 d . . . . .
Ag3 Ag 0.43720(2) 0.49047(2) 0.13013(2) 0.02890(9) Uani 1 1 d . . . . .
S301 S 0.14432(8) 0.34269(8) 0.14489(7) 0.0367(3) Uani 1 1 d . . . . .
S311 S 0.99124(9) 0.48777(9) 0.40891(9) 0.0468(3) Uani 1 1 d . . . . .
S321 S 0.6369(2) 0.9441(3) 0.3084(2) 0.0621(9) Uani 0.5 1 d . . P . .
S331 S 0.37140(19) 0.84982(17) 0.47466(17) 0.0460(6) Uani 0.5 1 d . . P . .
S341 S 0.7609(2) 0.1907(2) 0.19341(17) 0.1142(10) Uani 1 1 d . U . . .
S351 S 0.19110(17) 0.06455(17) 0.2635(2) 0.0941(8) Uani 1 1 d . U . . .
S361 S 1.00069(17) 0.9282(2) 0.4021(2) 0.0656(8) Uani 0.618(4) 1 d D U P A 1
S362 S 0.9203(3) 0.8827(4) 0.4584(3) 0.0695(13) Uani 0.382(4) 1 d . U P A 2
P201 P 0.46008(8) 0.65106(9) 0.19185(8) 0.0371(3) Uani 1 1 d . U . . .
P221 P 0.05039(7) 0.61683(9) 0.08488(7) 0.0327(3) Uani 1 1 d . . . . .
P231 P 0.89722(10) 0.26897(11) 0.35815(9) 0.0478(3) Uani 1 1 d . U . . .
F202 F 0.4383(4) 0.5653(4) 0.2429(4) 0.0857(18) Uani 0.801(6) 1 d . U P B 1
F203 F 0.5526(4) 0.6046(5) 0.2038(6) 0.101(2) Uani 0.801(6) 1 d . U P B 1
F204 F 0.4541(5) 0.6620(5) 0.2651(3) 0.095(2) Uani 0.801(6) 1 d . U P B 1
F205 F 0.3693(4) 0.6994(4) 0.1705(5) 0.0757(16) Uani 0.801(6) 1 d . U P B 1
F206 F 0.4712(5) 0.6323(5) 0.1221(4) 0.0839(17) Uani 0.801(6) 1 d . U P B 1
F207 F 0.4773(4) 0.7384(3) 0.1446(3) 0.0589(12) Uani 0.801(6) 1 d . U P B 1
F208 F 0.4920(15) 0.5501(13) 0.2088(13) 0.063(3) Uani 0.199(6) 1 d . U P B 2
F209 F 0.5330(10) 0.6127(12) 0.2418(10) 0.041(3) Uani 0.199(6) 1 d . U P B 2
F210 F 0.3716(13) 0.6746(16) 0.2124(15) 0.059(3) Uani 0.199(6) 1 d . U P B 2
F211 F 0.4211(15) 0.6477(15) 0.1271(13) 0.062(3) Uani 0.199(6) 1 d . U P B 2
F212 F 0.5136(14) 0.6742(14) 0.1097(12) 0.064(3) Uani 0.199(6) 1 d . U P B 2
F213 F 0.4327(14) 0.7443(13) 0.1711(14) 0.059(3) Uani 0.199(6) 1 d . U P B 2
F222 F -0.0017(2) 0.5613(3) 0.0902(3) 0.0567(10) Uani 1 1 d . . . . .
F223 F 0.1218(2) 0.5349(2) 0.1262(3) 0.0597(10) Uani 1 1 d . . . . .
F224 F 0.10174(19) 0.6735(2) 0.0796(2) 0.0515(9) Uani 1 1 d . . . . .
F225 F -0.0206(2) 0.6987(3) 0.0433(3) 0.0621(10) Uani 1 1 d . . . . .
F226 F 0.0865(2) 0.6177(4) 0.0054(3) 0.0763(15) Uani 1 1 d . . . . .
F227 F 0.0143(2) 0.6159(3) 0.1644(2) 0.0601(11) Uani 1 1 d . . . . .
F232 F 0.8767(10) 0.3057(11) 0.4232(9) 0.059(3) Uani 0.394(19) 1 d D U P C 1
F233 F 0.9156(10) 0.1719(9) 0.3911(11) 0.075(4) Uani 0.394(19) 1 d . U P C 1
F234 F 0.9200(10) 0.2748(13) 0.2729(8) 0.067(4) Uani 0.394(19) 1 d . U P C 1
F235 F 0.8605(12) 0.3755(9) 0.3175(9) 0.072(4) Uani 0.394(19) 1 d D U P C 1
F236 F 0.9810(18) 0.2690(19) 0.369(2) 0.050(4) Uani 0.394(19) 1 d . U P C 1
F237 F 0.8083(14) 0.2746(19) 0.3591(12) 0.065(4) Uani 0.394(19) 1 d . U P C 1
F238 F 0.8628(9) 0.2829(9) 0.4292(7) 0.091(4) Uani 0.606(19) 1 d D U P C 2
F239 F 0.9089(7) 0.1745(6) 0.4282(7) 0.081(3) Uani 0.606(19) 1 d D U P C 2
F240 F 0.9304(6) 0.2307(9) 0.2988(7) 0.072(3) Uani 0.606(19) 1 d . U P C 2
F241 F 0.8960(6) 0.3607(5) 0.2979(5) 0.061(2) Uani 0.606(19) 1 d . U P C 2
F242 F 0.9897(11) 0.2494(13) 0.3744(15) 0.054(3) Uani 0.606(19) 1 d . U P C 2
F243 F 0.8087(8) 0.2849(13) 0.3346(8) 0.071(3) Uani 0.606(19) 1 d . U P C 2
O302 O 0.1809(3) 0.2483(3) 0.1734(2) 0.0482(10) Uani 1 1 d . . . . .
O312 O 1.0669(3) 0.4337(4) 0.4487(3) 0.0629(14) Uani 1 1 d . . . . .
O322 O 0.5844(7) 0.8857(7) 0.3426(4) 0.082(3) Uani 0.5 1 d D . P . .
O332 O 0.4306(4) 0.8284(6) 0.5333(6) 0.061(2) Uani 0.5 1 d D . P . .
O342 O 0.7535(10) 0.1179(10) 0.1820(8) 0.111(3) Uani 0.618(4) 1 d . U P A 1
O343 O 0.8027(19) 0.1009(18) 0.1716(15) 0.123(4) Uani 0.382(4) 1 d . U P A 2
O352 O 0.2189(5) -0.0234(5) 0.2886(6) 0.114(2) Uani 1 1 d . U . . .
O363 O 0.9723(6) 0.9796(7) 0.3223(6) 0.080(2) Uani 0.618(4) 1 d . U P A 1
O364 O 0.8608(10) 0.9172(11) 0.3991(9) 0.078(3) Uani 0.382(4) 1 d . U P A 2
O401 O 0.5336(8) 0.0776(8) 0.4072(8) 0.083(4) Uani 0.5 1 d . . P . .
H40A H 0.5410 0.1117 0.4208 0.124 Uiso 0.5 1 d R . P . .
H40B H 0.4861 0.0749 0.4279 0.124 Uiso 0.5 1 d R . P . .
O402 O 0.9207(12) 0.9428(12) 0.2455(12) 0.094(2) Uani 0.382(4) 1 d . . P A 2
H40C H 0.8953 0.9370 0.2909 0.140 Uiso 0.382(4) 1 d R . P A 2
H40D H 0.8857 0.9866 0.2200 0.140 Uiso 0.382(4) 1 d R . P A 2
O403 O 0.1663(8) 0.0402(8) 0.7140(7) 0.094(2) Uani 0.618(4) 1 d . . P A 1
H40E H 0.1931 -0.0018 0.7481 0.140 Uiso 0.618(4) 1 d R . P A 1
H40F H 0.1264 0.0296 0.7097 0.140 Uiso 0.618(4) 1 d R . P A 1
O404 O 0.7608(9) 0.9591(9) 0.4315(9) 0.094(2) Uani 0.5 1 d . . P D 1
H40G H 0.7153 0.9524 0.4474 0.140 Uiso 0.5 1 d R . P E 1
H40H H 0.7663 0.9585 0.3884 0.140 Uiso 0.5 1 d R . P F 1
O405 O 0.6177(7) 0.9131(8) 0.5055(7) 0.076(2) Uani 0.5 1 d . . P . .
H40I H 0.5834 0.9585 0.4793 0.114 Uiso 0.5 1 d R . P . .
H40J H 0.6117 0.8762 0.4944 0.114 Uiso 0.5 1 d R . P . .
O406 O 0.5881(7) 0.7865(8) 0.4827(7) 0.076(2) Uani 0.5 1 d . . P G 1
H40K H 0.5654 0.8098 0.4398 0.114 Uiso 0.5 1 d DR . P H 1
H40L H 0.5505 0.7793 0.5147 0.114 Uiso 0.5 1 d DR . P I 1
N12 N 0.6137(2) 0.8726(2) -0.0523(2) 0.0253(7) Uani 1 1 d . . . . .
N14 N 0.4908(2) 0.9058(2) -0.0078(2) 0.0262(7) Uani 1 1 d . . . . .
N32 N 0.7834(2) 0.5989(3) 0.2358(2) 0.0259(7) Uani 1 1 d . . . . .
N34 N 0.6836(2) 0.6000(2) 0.3193(2) 0.0268(7) Uani 1 1 d . . . . .
N52 N 0.6654(2) 0.4893(2) 0.0244(2) 0.0253(7) Uani 1 1 d . . . . .
N54 N 0.5506(2) 0.4718(3) 0.0802(2) 0.0266(7) Uani 1 1 d . . . . .
N112 N 0.1741(2) 0.8887(3) 0.1914(2) 0.0318(9) Uani 1 1 d . . . . .
N114 N 0.2730(2) 0.9114(3) 0.1083(2) 0.0285(8) Uani 1 1 d . . . . .
N132 N 0.2246(2) 0.5154(3) 0.2620(2) 0.0291(8) Uani 1 1 d . . . . .
N134 N 0.3304(2) 0.4863(3) 0.1915(2) 0.0297(8) Uani 1 1 d . . . . .
N152 N 0.3483(2) 0.5970(2) 0.4849(2) 0.0246(7) Uani 1 1 d . . . . .
N154 N 0.4683(2) 0.6033(3) 0.4390(2) 0.0281(8) Uani 1 1 d . . . . .
C1 C 0.7013(2) 0.6752(3) -0.0248(2) 0.0235(8) Uani 1 1 d . . . . .
C2 C 0.7330(2) 0.5886(3) 0.0186(2) 0.0234(8) Uani 1 1 d . . . . .
C3 C 0.7739(2) 0.5579(3) 0.0848(2) 0.0247(8) Uani 1 1 d . . . . .
C4 C 0.7863(2) 0.6156(3) 0.1045(2) 0.0230(8) Uani 1 1 d . . . . .
C5 C 0.7593(2) 0.7031(3) 0.0586(2) 0.0224(8) Uani 1 1 d . . . . .
C6 C 0.7174(2) 0.7324(3) -0.0065(2) 0.0236(8) Uani 1 1 d . . . . .
C7 C 0.6514(3) 0.7084(3) -0.0923(3) 0.0329(10) Uani 1 1 d . . . . .
H7A H 0.6847 0.7171 -0.1369 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.6123 0.7610 -0.0978 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.6255 0.6683 -0.0848 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.8045(3) 0.4630(3) 0.1328(3) 0.0347(10) Uani 1 1 d . . . . .
H8A H 0.7688 0.4364 0.1302 0.052 Uiso 1 1 calc GR . . . .
H8B H 0.8080 0.4521 0.1843 0.052 Uiso 1 1 calc GR . . . .
H8C H 0.8560 0.4406 0.1142 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.7766(3) 0.7650(3) 0.0782(3) 0.0279(9) Uani 1 1 d . . . . .
H9A H 0.7772 0.7437 0.1321 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.7364 0.8186 0.0580 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.8273 0.7717 0.0569 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.6960(3) 0.8242(3) -0.0615(3) 0.0267(9) Uani 1 1 d . . . . .
H11A H 0.7315 0.8494 -0.0551 0.032 Uiso 1 1 calc R . . . .
H11B H 0.7040 0.8285 -0.1124 0.032 Uiso 1 1 calc R . . . .
C13 C 0.5602(3) 0.8469(3) 0.0032(3) 0.0256(8) Uani 1 1 d . . . . .
H13 H 0.5711 0.7941 0.0442 0.031 Uiso 1 1 calc R . . . .
C15 C 0.4997(3) 0.9742(3) -0.0747(3) 0.0254(8) Uani 1 1 d . . . . .
C16 C 0.4455(3) 1.0537(3) -0.1127(3) 0.0330(10) Uani 1 1 d . . . . .
H16 H 0.3940 1.0676 -0.0938 0.040 Uiso 1 1 calc R . . . .
C17 C 0.4702(3) 1.1107(3) -0.1788(3) 0.0363(11) Uani 1 1 d . . . . .
C18 C 0.5491(3) 1.0895(3) -0.2080(3) 0.0369(11) Uani 1 1 d . . . . .
C19 C 0.6033(3) 1.0103(3) -0.1695(3) 0.0298(9) Uani 1 1 d . . . . .
H19 H 0.6551 0.9957 -0.1875 0.036 Uiso 1 1 calc R . . . .
C20 C 0.5763(3) 0.9545(3) -0.1033(3) 0.0261(8) Uani 1 1 d . . . . .
C21 C 0.4136(4) 1.1975(4) -0.2208(4) 0.0508(15) Uani 1 1 d . . . . .
H21A H 0.4016 1.2031 -0.2682 0.076 Uiso 1 1 calc GR . . . .
H21B H 0.4376 1.2396 -0.2295 0.076 Uiso 1 1 calc GR . . . .
H21C H 0.3657 1.2050 -0.1911 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.5743(4) 1.1523(4) -0.2810(4) 0.0519(15) Uani 1 1 d . . . . .
H22A H 0.5706 1.2018 -0.2754 0.078 Uiso 1 1 calc GR . . . .
H22B H 0.5404 1.1678 -0.3205 0.078 Uiso 1 1 calc GR . . . .
H22C H 0.6280 1.1275 -0.2936 0.078 Uiso 1 1 calc GR . . . .
C31 C 0.8338(2) 0.5845(3) 0.1737(3) 0.0272(9) Uani 1 1 d . . . . .
H31A H 0.8612 0.5246 0.1907 0.033 Uiso 1 1 calc R . . . .
H31B H 0.8734 0.6135 0.1599 0.033 Uiso 1 1 calc R . . . .
C33 C 0.7142(3) 0.5808(3) 0.2622(2) 0.0270(9) Uani 1 1 d . . . . .
H33 H 0.6911 0.5575 0.2424 0.032 Uiso 1 1 calc R . . . .
C35 C 0.7351(3) 0.6337(3) 0.3309(2) 0.0254(8) Uani 1 1 d . . . . .
C36 C 0.7306(3) 0.6669(3) 0.3820(2) 0.0283(9) Uani 1 1 d . . . . .
H36 H 0.6878 0.6689 0.4157 0.034 Uiso 1 1 calc R . . . .
C37 C 0.7911(3) 0.6969(3) 0.3817(3) 0.0313(10) Uani 1 1 d . . . . .
C38 C 0.8555(3) 0.6951(3) 0.3290(3) 0.0339(10) Uani 1 1 d . . . . .
C39 C 0.8594(3) 0.6635(3) 0.2769(3) 0.0298(9) Uani 1 1 d . . . . .
H39 H 0.9012 0.6629 0.2420 0.036 Uiso 1 1 calc R . . . .
C40 C 0.7985(3) 0.6328(3) 0.2792(2) 0.0256(8) Uani 1 1 d . . . . .
C41 C 0.7885(4) 0.7310(4) 0.4376(3) 0.0421(12) Uani 1 1 d . . . . .
H41A H 0.7412 0.7283 0.4685 0.063 Uiso 1 1 calc GR . . . .
H41B H 0.7888 0.7887 0.4110 0.063 Uiso 1 1 calc GR . . . .
H41C H 0.8340 0.6979 0.4690 0.063 Uiso 1 1 calc GR . . . .
C42 C 0.9222(4) 0.7261(5) 0.3298(4) 0.0508(15) Uani 1 1 d . . . . .
H42A H 0.9019 0.7850 0.3189 0.076 Uiso 1 1 calc GR . . . .
H42B H 0.9617 0.7185 0.2922 0.076 Uiso 1 1 calc GR . . . .
H42C H 0.9455 0.6946 0.3786 0.076 Uiso 1 1 calc GR . . . .
C51 C 0.7298(3) 0.5272(3) -0.0100(3) 0.0279(9) Uani 1 1 d . . . . .
H51A H 0.7235 0.5567 -0.0643 0.033 Uiso 1 1 calc R . . . .
H51B H 0.7798 0.4824 -0.0002 0.033 Uiso 1 1 calc R . . . .
C53 C 0.5970(3) 0.5201(3) 0.0576(2) 0.0267(9) Uani 1 1 d . . . . .
H53 H 0.5844 0.5694 0.0637 0.032 Uiso 1 1 calc R . . . .
C55 C 0.5903(2) 0.4056(3) 0.0606(2) 0.0247(8) Uani 1 1 d . . . . .
C56 C 0.5689(3) 0.3364(3) 0.0712(3) 0.0313(9) Uani 1 1 d . . . . .
H56 H 0.5214 0.3284 0.0956 0.038 Uiso 1 1 calc R . . . .
C57 C 0.6204(3) 0.2797(3) 0.0444(3) 0.0313(9) Uani 1 1 d . . . . .
C58 C 0.6932(3) 0.2914(3) 0.0078(3) 0.0276(9) Uani 1 1 d . . . . .
C59 C 0.7152(3) 0.3598(3) -0.0024(3) 0.0262(8) Uani 1 1 d . . . . .
H59 H 0.7629 0.3678 -0.0261 0.031 Uiso 1 1 calc R . . . .
C60 C 0.6621(3) 0.4162(3) 0.0248(2) 0.0239(8) Uani 1 1 d . . . . .
C61 C 0.5985(4) 0.2047(4) 0.0528(4) 0.0467(14) Uani 1 1 d . . . . .
H61A H 0.5912 0.2108 0.0038 0.070 Uiso 1 1 calc GR . . . .
H61B H 0.5504 0.2023 0.0823 0.070 Uiso 1 1 calc GR . . . .
H61C H 0.6402 0.1537 0.0775 0.070 Uiso 1 1 calc GR . . . .
C62 C 0.7490(3) 0.2283(3) -0.0206(3) 0.0360(11) Uani 1 1 d . . . . .
H62A H 0.7946 0.2463 -0.0449 0.054 Uiso 1 1 calc GR . . . .
H62B H 0.7223 0.2250 -0.0561 0.054 Uiso 1 1 calc GR . . . .
H62C H 0.7655 0.1737 0.0212 0.054 Uiso 1 1 calc GR . . . .
C101 C 0.2050(3) 0.7231(3) 0.3723(2) 0.0260(8) Uani 1 1 d . . . . .
C102 C 0.2309(2) 0.6344(3) 0.4124(2) 0.0243(8) Uani 1 1 d . . . . .
C103 C 0.2202(3) 0.5826(3) 0.3851(2) 0.0252(8) Uani 1 1 d . . . . .
C104 C 0.1784(2) 0.6198(3) 0.3177(2) 0.0267(9) Uani 1 1 d . . . . .
C105 C 0.1515(2) 0.7076(3) 0.2772(2) 0.0301(10) Uani 1 1 d . . . . .
C106 C 0.1647(3) 0.7588(3) 0.3051(3) 0.0292(9) Uani 1 1 d . . . . .
C107 C 0.2213(3) 0.7774(3) 0.4017(3) 0.0371(11) Uani 1 1 d . . . . .
H10A H 0.2298 0.8270 0.3599 0.056 Uiso 1 1 calc GR . . . .
H10B H 0.2677 0.7460 0.4319 0.056 Uiso 1 1 calc GR . . . .
H10C H 0.1768 0.7936 0.4319 0.056 Uiso 1 1 calc GR . . . .
C108 C 0.2533(3) 0.4872(3) 0.4244(3) 0.0356(10) Uani 1 1 d . . . . .
H10D H 0.2107 0.4635 0.4476 0.053 Uiso 1 1 calc GR . . . .
H10E H 0.2892 0.4716 0.4624 0.053 Uiso 1 1 calc GR . . . .
H10F H 0.2808 0.4662 0.3881 0.053 Uiso 1 1 calc GR . . . .
C109 C 0.1098(3) 0.7499(4) 0.2029(3) 0.0422(13) Uani 1 1 d . . . . .
H10G H 0.1225 0.8013 0.1709 0.063 Uiso 1 1 calc GR . . . .
H10H H 0.0536 0.7625 0.2122 0.063 Uiso 1 1 calc GR . . . .
H10I H 0.1268 0.7128 0.1785 0.063 Uiso 1 1 calc DGR . . . .
C111 C 0.1320(3) 0.8541(3) 0.2634(3) 0.0390(12) Uani 1 1 d . . . . .
H11C H 0.0764 0.8693 0.2539 0.047 Uiso 1 1 calc R . . . .
H11D H 0.1357 0.8793 0.2952 0.047 Uiso 1 1 calc R . . . .
C113 C 0.2535(3) 0.8673(3) 0.1785(3) 0.0313(10) Uani 1 1 d . . . . .
H113 H 0.2900 0.8261 0.2151 0.038 Uiso 1 1 calc R . . . .
C115 C 0.2022(3) 0.9657(3) 0.0721(3) 0.0261(8) Uani 1 1 d . . . . .
C116 C 0.1873(3) 1.0250(3) -0.0025(3) 0.0301(9) Uani 1 1 d . . . . .
H116 H 0.2287 1.0338 -0.0376 0.036 Uiso 1 1 calc R . . . .
C117 C 0.1092(3) 1.0707(3) -0.0233(3) 0.0330(10) Uani 1 1 d . . . . .
C118 C 0.0460(3) 1.0587(3) 0.0310(3) 0.0339(10) Uani 1 1 d . . . . .
C119 C 0.0612(3) 0.9990(3) 0.1047(3) 0.0332(10) Uani 1 1 d . . . . .
H119 H 0.0201 0.9900 0.1402 0.040 Uiso 1 1 calc R . . . .
C120 C 0.1396(3) 0.9525(3) 0.1245(3) 0.0293(9) Uani 1 1 d . . . . .
C121 C 0.0921(4) 1.1340(4) -0.1047(3) 0.0434(13) Uani 1 1 d . . . . .
H12A H 0.1410 1.1345 -0.1334 0.065 Uiso 1 1 calc GR . . . .
H12B H 0.0650 1.1892 -0.1070 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.0594 1.1184 -0.1254 0.065 Uiso 1 1 calc GR . . . .
C122 C -0.0384(3) 1.1096(4) 0.0079(4) 0.0439(13) Uani 1 1 d . . . . .
H12D H -0.0440 1.1687 -0.0125 0.066 Uiso 1 1 calc GR . . . .
H12E H -0.0733 1.0947 0.0512 0.066 Uiso 1 1 calc GR . . . .
H12F H -0.0517 1.0978 -0.0297 0.066 Uiso 1 1 calc GR . . . .
C131 C 0.1578(3) 0.5625(4) 0.2943(3) 0.0324(10) Uani 1 1 d . . . . .
H13A H 0.1369 0.5226 0.3382 0.039 Uiso 1 1 calc R . . . .
H13B H 0.1163 0.5965 0.2575 0.039 Uiso 1 1 calc DR . . . .
C133 C 0.2782(3) 0.5454(3) 0.2089(3) 0.0293(9) Uani 1 1 d . . . . .
H133 H 0.2782 0.6013 0.1871 0.035 Uiso 1 1 calc R . . . .
C135 C 0.3107(3) 0.4121(3) 0.2366(2) 0.0294(9) Uani 1 1 d . . . . .
C136 C 0.3475(3) 0.3298(4) 0.2444(3) 0.0367(11) Uani 1 1 d . . . . .
H136 H 0.3931 0.3171 0.2164 0.044 Uiso 1 1 calc R . . . .
C137 C 0.3143(4) 0.2671(4) 0.2949(3) 0.0447(13) Uani 1 1 d . . . . .
C138 C 0.2467(4) 0.2868(4) 0.3387(3) 0.0467(13) Uani 1 1 d . . . . .
C139 C 0.2118(3) 0.3676(4) 0.3335(3) 0.0390(11) Uani 1 1 d . . . . .
H139 H 0.1684 0.3797 0.3640 0.047 Uiso 1 1 calc R . . . .
C140 C 0.2438(3) 0.4299(4) 0.2811(3) 0.0321(10) Uani 1 1 d . . . . .
C141 C 0.3504(5) 0.1789(4) 0.3012(4) 0.0615(18) Uani 1 1 d . . . . .
H14A H 0.3129 0.1637 0.2856 0.092 Uiso 1 1 calc GR . . . .
H14B H 0.3642 0.1404 0.3526 0.092 Uiso 1 1 calc GR . . . .
H14C H 0.3971 0.1761 0.2693 0.092 Uiso 1 1 calc GR . . . .
C142 C 0.2114(5) 0.2174(5) 0.3949(5) 0.067(2) Uani 1 1 d . . . . .
H14D H 0.2487 0.1766 0.4337 0.100 Uiso 1 1 calc GR . . . .
H14E H 0.1998 0.1902 0.3691 0.100 Uiso 1 1 calc GR . . . .
H14F H 0.1636 0.2417 0.4171 0.100 Uiso 1 1 calc GR . . . .
C151 C 0.2663(3) 0.5965(3) 0.4896(2) 0.0265(9) Uani 1 1 d . . . . .
H15A H 0.2341 0.6281 0.5175 0.032 Uiso 1 1 calc R . . . .
H15B H 0.2646 0.5388 0.5174 0.032 Uiso 1 1 calc R . . . .
C153 C 0.4023(3) 0.5965(3) 0.4282(2) 0.0270(9) Uani 1 1 d . . . . .
H153 H 0.3933 0.5919 0.3860 0.032 Uiso 1 1 calc R . . . .
C155 C 0.4583(3) 0.6092(3) 0.5076(3) 0.0267(9) Uani 1 1 d . . . . .
C156 C 0.5079(3) 0.6206(3) 0.5454(3) 0.0332(10) Uani 1 1 d . . . . .
H156 H 0.5576 0.6253 0.5253 0.040 Uiso 1 1 calc R . . . .
C157 C 0.4821(3) 0.6248(3) 0.6130(3) 0.0365(11) Uani 1 1 d . . . . .
C158 C 0.4058(3) 0.6187(4) 0.6434(3) 0.0357(11) Uani 1 1 d . . . . .
C159 C 0.3555(3) 0.6089(3) 0.6055(3) 0.0298(9) Uani 1 1 d . . . . .
H159 H 0.3053 0.6054 0.6250 0.036 Uiso 1 1 calc R . . . .
C160 C 0.3830(3) 0.6047(3) 0.5374(2) 0.0262(8) Uani 1 1 d . . . . .
C161 C 0.5345(4) 0.6395(4) 0.6536(4) 0.0501(14) Uani 1 1 d . . . . .
H16A H 0.5472 0.5923 0.7021 0.075 Uiso 1 1 calc GR . . . .
H16B H 0.5071 0.6900 0.6602 0.075 Uiso 1 1 calc GR . . . .
H16C H 0.5823 0.6453 0.6243 0.075 Uiso 1 1 calc GR . . . .
C162 C 0.3785(4) 0.6230(5) 0.7183(3) 0.0547(16) Uani 1 1 d . . . . .
H16D H 0.3779 0.6763 0.7145 0.082 Uiso 1 1 calc GR . . . .
H16E H 0.4142 0.5780 0.7569 0.082 Uiso 1 1 calc GR . . . .
H16F H 0.3262 0.6175 0.7310 0.082 Uiso 1 1 calc GR . . . .
C303 C 0.0787(4) 0.3764(5) 0.0724(4) 0.0518(15) Uani 1 1 d . . . . .
H30A H 0.0386 0.3485 0.0926 0.078 Uiso 1 1 calc GR . . . .
H30B H 0.1078 0.3625 0.0324 0.078 Uiso 1 1 calc GR . . . .
H30C H 0.0543 0.4364 0.0531 0.078 Uiso 1 1 calc GR . . . .
C304 C 0.0721(4) 0.3581(5) 0.2144(3) 0.0498(14) Uani 1 1 d . . . . .
H30D H 0.0972 0.3336 0.2618 0.075 Uiso 1 1 calc GR . . . .
H30E H 0.0331 0.3314 0.2196 0.075 Uiso 1 1 calc GR . . . .
H30F H 0.0469 0.4174 0.1993 0.075 Uiso 1 1 calc GR . . . .
C313 C 0.9877(4) 0.4551(4) 0.3391(4) 0.0498(14) Uani 1 1 d . . . . .
H31C H 1.0199 0.4790 0.2960 0.075 Uiso 1 1 calc GR . . . .
H31D H 0.9340 0.4740 0.3240 0.075 Uiso 1 1 calc GR . . . .
H31E H 1.0072 0.3946 0.3595 0.075 Uiso 1 1 calc GR . . . .
C314 C 0.9136(4) 0.4548(6) 0.4659(5) 0.070(2) Uani 1 1 d . . . . .
H31F H 0.9297 0.3942 0.4913 0.105 Uiso 1 1 calc GR . . . .
H31G H 0.8689 0.4744 0.4354 0.105 Uiso 1 1 calc GR . . . .
H31H H 0.8993 0.4774 0.5026 0.105 Uiso 1 1 calc GR . . . .
C323 C 0.6809(12) 0.9329(9) 0.2362(6) 0.070(5) Uani 0.5 1 d . . P . .
H32A H 0.6616 0.8966 0.2268 0.105 Uiso 0.5 1 calc GR . P . .
H32C H 0.7368 0.9082 0.2446 0.105 Uiso 0.5 1 calc GR . P . .
H32B H 0.6711 0.9870 0.1934 0.105 Uiso 0.5 1 calc GR . P . .
C324 C 0.5761(9) 1.0373(11) 0.2490(8) 0.068(4) Uani 0.5 1 d . . P . .
H32D H 0.5898 1.0454 0.1977 0.102 Uiso 0.5 1 calc GR . P . .
H32E H 0.5819 1.0827 0.2557 0.102 Uiso 0.5 1 calc GR . P . .
H32F H 0.5222 1.0365 0.2600 0.102 Uiso 0.5 1 calc GR . P . .
C333 C 0.2728(9) 0.8771(10) 0.5057(9) 0.062(4) Uani 0.5 1 d . . P . .
H33A H 0.2584 0.8267 0.5378 0.093 Uiso 0.5 1 calc GR . P . .
H33B H 0.2390 0.9102 0.4629 0.093 Uiso 0.5 1 calc GR . P . .
H33C H 0.2668 0.9094 0.5334 0.093 Uiso 0.5 1 calc GR . P . .
C334 C 0.3722(11) 0.9529(8) 0.4049(8) 0.061(4) Uani 0.5 1 d . . P . .
H33D H 0.3565 0.9911 0.4281 0.092 Uiso 0.5 1 calc GR . P . .
H33E H 0.3358 0.9722 0.3661 0.092 Uiso 0.5 1 calc GR . P . .
H33F H 0.4245 0.9506 0.3832 0.092 Uiso 0.5 1 calc GR . P . .
C344 C 0.863(2) 0.154(2) 0.1967(18) 0.108(4) Uani 0.382(4) 1 d . U P A 1
H34A H 0.8821 0.1077 0.1829 0.162 Uiso 0.382(4) 1 calc GR . P A 1
H34B H 0.8788 0.1352 0.2469 0.162 Uiso 0.382(4) 1 calc GR . P A 1
H34C H 0.8843 0.1986 0.1620 0.162 Uiso 0.382(4) 1 calc GR . P A 1
C345 C 0.8580(12) 0.2038(12) 0.1570(10) 0.101(3) Uani 0.618(4) 1 d . U P A 2
H34D H 0.8624 0.2178 0.1041 0.151 Uiso 0.618(4) 1 calc GR . P A 2
H34E H 0.8985 0.1521 0.1832 0.151 Uiso 0.618(4) 1 calc GR . P A 2
H34F H 0.8643 0.2484 0.1647 0.151 Uiso 0.618(4) 1 calc GR . P A 2
C346 C 0.7592(15) 0.1613(17) 0.2923(13) 0.115(4) Uani 0.618(4) 1 d . U P A 1
H34G H 0.8054 0.1147 0.3145 0.173 Uiso 0.618(4) 1 calc GR . P A 1
H34H H 0.7126 0.1448 0.3154 0.173 Uiso 0.618(4) 1 calc GR . P A 1
H34I H 0.7586 0.2083 0.3002 0.173 Uiso 0.618(4) 1 calc GR . P A 1
C347 C 0.796(2) 0.141(3) 0.290(2) 0.111(4) Uani 0.382(4) 1 d . U P A 2
H34J H 0.8498 0.1055 0.2921 0.166 Uiso 0.382(4) 1 calc GR . P A 2
H34K H 0.7632 0.1074 0.3237 0.166 Uiso 0.382(4) 1 calc GR . P A 2
H34L H 0.7934 0.1839 0.3049 0.166 Uiso 0.382(4) 1 calc GR . P A 2
C353 C 0.1278(8) 0.0952(7) 0.3319(7) 0.109(3) Uani 1 1 d D U . . .
H35A H 0.0970 0.0570 0.3588 0.164 Uiso 1 1 calc DGR . . . .
H35B H 0.0929 0.1515 0.3069 0.164 Uiso 1 1 calc GR . . . .
H35C H 0.1593 0.0936 0.3669 0.164 Uiso 1 1 calc GR . . . .
C354 C 0.1222(6) 0.0591(8) 0.2254(8) 0.106(3) Uani 1 1 d D U . . .
H35D H 0.1416 0.0100 0.2156 0.159 Uiso 1 1 calc GR . . . .
H35E H 0.1073 0.1088 0.1788 0.159 Uiso 1 1 calc GR . . . .
H35F H 0.0769 0.0554 0.2592 0.159 Uiso 1 1 calc DGR . . . .
C365 C 0.9828(5) 0.8207(6) 0.4398(6) 0.0762(15) Uani 1 1 d . U . . .
H36A H 0.9296 0.8292 0.4294 0.114 Uiso 0.618(4) 1 calc GR U P A 1
H36B H 0.9902 0.7913 0.4933 0.114 Uiso 0.618(4) 1 calc GR U P A 1
H36C H 1.0195 0.7879 0.4156 0.114 Uiso 0.618(4) 1 calc GR U P A 1
H36D H 0.9908 0.8425 0.3860 0.114 Uiso 0.382(4) 1 calc GR U P A 2
H36E H 0.9682 0.7700 0.4582 0.114 Uiso 0.382(4) 1 calc GR U P A 2
H36F H 1.0308 0.8083 0.4629 0.114 Uiso 0.382(4) 1 calc GR U P A 2
C366 C 0.9343(6) 0.9668(8) 0.4607(7) 0.0912(19) Uani 1 1 d . U . . .
H36G H 0.9582 0.9936 0.4781 0.137 Uiso 0.618(4) 1 calc DGR U P A 1
H36H H 0.9203 0.9211 0.5032 0.137 Uiso 0.618(4) 1 calc GR U P A 1
H36I H 0.8876 1.0072 0.4333 0.137 Uiso 0.618(4) 1 calc GR U P A 1
H36J H 0.8867 1.0137 0.4463 0.137 Uiso 0.382(4) 1 calc GR U P A 2
H36K H 0.9768 0.9823 0.4262 0.137 Uiso 0.382(4) 1 calc GR U P A 2
H36L H 0.9475 0.9521 0.5109 0.137 Uiso 0.382(4) 1 calc GR 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
Ag1 N14 2.097(4) . ?
Ag1 N114 2.092(4) . ?
Ag2 N34 2.089(4) . ?
Ag2 N154 2.090(4) . ?
Ag3 N54 2.092(4) . ?
Ag3 N134 2.092(4) . ?
S301 O302 1.510(4) . ?
S301 C303 1.774(6) . ?
S301 C304 1.775(6) . ?
S311 O312 1.485(5) . ?
S311 C313 1.777(6) . ?
S311 C314 1.736(6) . ?
S321 O322 1.536(10) . ?
S321 C323 1.578(15) . ?
S321 C324 1.699(15) . ?
S331 O332 1.545(11) . ?
S331 C333 1.750(15) . ?
S331 C334 1.789(13) . ?
S341 O342 1.532(16) . ?
S341 O343 1.80(3) . ?
S341 C344 1.72(4) . ?
S341 C345 1.82(2) . ?
S341 C346 1.78(2) . ?
S341 C347 1.83(3) . ?
S351 O352 1.402(8) . ?
S351 C353 1.787(11) . ?
S351 C354 1.623(11) . ?
S361 O363 1.505(11) . ?
S361 C365 1.921(11) . ?
S361 C366 1.728(11) . ?
S362 O364 1.496(17) . ?
S362 C365 1.444(11) . ?
S362 C366 1.700(13) . ?
P201 F202 1.599(6) . ?
P201 F203 1.593(7) . ?
P201 F204 1.546(6) . ?
P201 F205 1.595(6) . ?
P201 F206 1.549(6) . ?
P201 F207 1.577(5) . ?
P201 F208 1.66(2) . ?
P201 F209 1.548(16) . ?
P201 F210 1.53(2) . ?
P201 F211 1.61(2) . ?
P201 F212 1.69(2) . ?
P201 F213 1.51(2) . ?
P221 F222 1.586(4) . ?
P221 F223 1.592(4) . ?
P221 F224 1.593(4) . ?
P221 F225 1.588(4) . ?
P221 F226 1.595(4) . ?
P221 F227 1.596(4) . ?
P231 F232 1.661(15) . ?
P231 F233 1.549(14) . ?
P231 F234 1.636(14) . ?
P231 F235 1.691(15) . ?
P231 F236 1.56(3) . ?
P231 F237 1.57(2) . ?
P231 F238 1.539(11) . ?
P231 F239 1.643(10) . ?
P231 F240 1.579(9) . ?
P231 F241 1.575(8) . ?
P231 F242 1.636(19) . ?
P231 F243 1.633(14) . ?
N12 C11 1.474(5) . ?
N12 C13 1.353(6) . ?
N12 C20 1.391(6) . ?
N14 C13 1.321(6) . ?
N14 C15 1.393(6) . ?
N32 C31 1.469(5) . ?
N32 C33 1.357(6) . ?
N32 C40 1.391(6) . ?
N34 C33 1.320(6) . ?
N34 C35 1.390(6) . ?
N52 C51 1.470(6) . ?
N52 C53 1.361(6) . ?
N52 C60 1.385(6) . ?
N54 C53 1.318(6) . ?
N54 C55 1.388(6) . ?
N112 C111 1.466(6) . ?
N112 C113 1.356(6) . ?
N112 C120 1.383(6) . ?
N114 C113 1.314(6) . ?
N114 C115 1.393(6) . ?
N132 C131 1.464(6) . ?
N132 C133 1.353(6) . ?
N132 C140 1.387(7) . ?
N134 C133 1.317(6) . ?
N134 C135 1.394(7) . ?
N152 C151 1.468(6) . ?
N152 C153 1.354(6) . ?
N152 C160 1.394(5) . ?
N154 C153 1.306(6) . ?
N154 C155 1.396(6) . ?
C1 C2 1.395(6) . ?
C1 C6 1.405(6) . ?
C1 C7 1.511(6) . ?
C2 C3 1.407(6) . ?
C2 C51 1.519(6) . ?
C3 C4 1.401(6) . ?
C3 C8 1.522(6) . ?
C4 C5 1.408(6) . ?
C4 C31 1.522(6) . ?
C5 C6 1.402(6) . ?
C5 C9 1.518(6) . ?
C6 C11 1.505(6) . ?
C15 C16 1.400(6) . ?
C15 C20 1.387(6) . ?
C16 C17 1.379(8) . ?
C17 C18 1.428(8) . ?
C17 C21 1.511(7) . ?
C18 C19 1.399(7) . ?
C18 C22 1.505(7) . ?
C19 C20 1.387(7) . ?
C35 C36 1.394(6) . ?
C35 C40 1.395(6) . ?
C36 C37 1.386(7) . ?
C37 C38 1.420(7) . ?
C37 C41 1.507(7) . ?
C38 C39 1.394(7) . ?
C38 C42 1.511(8) . ?
C39 C40 1.391(7) . ?
C55 C56 1.390(7) . ?
C55 C60 1.391(6) . ?
C56 C57 1.389(7) . ?
C57 C58 1.416(7) . ?
C57 C61 1.516(7) . ?
C58 C59 1.386(6) . ?
C58 C62 1.518(6) . ?
C59 C60 1.400(6) . ?
C101 C102 1.409(6) . ?
C101 C106 1.400(6) . ?
C101 C107 1.510(7) . ?
C102 C103 1.387(6) . ?
C102 C151 1.521(6) . ?
C103 C104 1.415(6) . ?
C103 C108 1.516(7) . ?
C104 C105 1.398(7) . ?
C104 C131 1.517(7) . ?
C105 C106 1.407(7) . ?
C105 C109 1.516(6) . ?
C106 C111 1.517(7) . ?
C115 C116 1.390(6) . ?
C115 C120 1.400(6) . ?
C116 C117 1.389(7) . ?
C117 C118 1.424(8) . ?
C117 C121 1.515(7) . ?
C118 C119 1.381(7) . ?
C118 C122 1.509(7) . ?
C119 C120 1.392(7) . ?
C135 C136 1.393(8) . ?
C135 C140 1.398(7) . ?
C136 C137 1.391(8) . ?
C137 C138 1.407(9) . ?
C137 C141 1.501(9) . ?
C138 C139 1.382(9) . ?
C138 C142 1.526(8) . ?
C139 C140 1.384(7) . ?
C155 C156 1.393(7) . ?
C155 C160 1.393(6) . ?
C156 C157 1.372(8) . ?
C157 C158 1.420(8) . ?
C157 C161 1.512(7) . ?
C158 C159 1.384(7) . ?
C158 C162 1.515(7) . ?
C159 C160 1.388(6) . ?

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
N114 Ag1 N14 170.75(15) . . ?
N34 Ag2 N154 171.34(16) . . ?
N54 Ag3 N134 169.96(17) . . ?
O302 S301 C303 107.3(3) . . ?
O302 S301 C304 105.8(3) . . ?
C303 S301 C304 97.9(3) . . ?
O312 S311 C313 107.0(3) . . ?
O312 S311 C314 109.4(4) . . ?
C314 S311 C313 97.2(4) . . ?
O322 S321 C323 107.6(7) . . ?
O322 S321 C324 103.9(8) . . ?
C323 S321 C324 87.7(8) . . ?
O332 S331 C333 112.5(7) . . ?
O332 S331 C334 103.4(7) . . ?
C333 S331 C334 97.7(8) . . ?
O342 S341 C344 94.5(14) . . ?
O342 S341 C346 108.7(11) . . ?
O343 S341 C345 80.6(12) . . ?
O343 S341 C347 98.7(16) . . ?
C344 S341 C346 87.7(13) . . ?
C345 S341 C347 89.6(15) . . ?
O352 S351 C353 112.4(6) . . ?
O352 S351 C354 84.3(6) . . ?
C354 S351 C353 95.9(5) . . ?
O363 S361 C365 107.9(6) . . ?
O363 S361 C366 109.3(6) . . ?
C366 S361 C365 98.5(5) . . ?
O364 S362 C366 107.1(9) . . ?
C365 S362 O364 102.8(8) . . ?
C365 S362 C366 123.2(6) . . ?
F203 P201 F202 92.7(4) . . ?
F203 P201 F205 173.8(5) . . ?
F204 P201 F202 87.0(4) . . ?
F204 P201 F203 89.6(5) . . ?
F204 P201 F205 96.3(4) . . ?
F204 P201 F206 175.0(5) . . ?
F204 P201 F207 90.2(3) . . ?
F205 P201 F202 89.7(4) . . ?
F206 P201 F202 90.0(4) . . ?
F206 P201 F203 86.6(5) . . ?
F206 P201 F205 87.7(4) . . ?
F206 P201 F207 93.0(4) . . ?
F207 P201 F202 176.2(4) . . ?
F207 P201 F203 89.7(4) . . ?
F207 P201 F205 88.2(3) . . ?
F208 P201 F212 89.8(12) . . ?
F209 P201 F208 75.3(10) . . ?
F209 P201 F211 145.4(12) . . ?
F209 P201 F212 94.3(10) . . ?
F210 P201 F208 108.7(13) . . ?
F210 P201 F209 130.2(12) . . ?
F210 P201 F211 77.4(13) . . ?
F210 P201 F212 134.4(12) . . ?
F211 P201 F208 75.6(11) . . ?
F211 P201 F212 67.2(12) . . ?
F213 P201 F208 176.3(13) . . ?
F213 P201 F209 106.0(11) . . ?
F213 P201 F210 73.2(13) . . ?
F213 P201 F211 101.9(12) . . ?
F213 P201 F212 86.7(13) . . ?
F222 P221 F223 91.8(2) . . ?
F222 P221 F224 179.3(2) . . ?
F222 P221 F225 88.4(2) . . ?
F222 P221 F226 90.0(3) . . ?
F222 P221 F227 90.0(2) . . ?
F223 P221 F224 88.9(2) . . ?
F223 P221 F226 89.7(3) . . ?
F223 P221 F227 90.3(3) . . ?
F224 P221 F226 90.4(3) . . ?
F224 P221 F227 89.6(2) . . ?
F225 P221 F223 179.7(3) . . ?
F225 P221 F224 91.0(2) . . ?
F225 P221 F226 90.1(3) . . ?
F225 P221 F227 89.9(2) . . ?
F226 P221 F227 180.0(3) . . ?
F232 P231 F235 69.6(7) . . ?
F233 P231 F232 114.0(10) . . ?
F233 P231 F234 90.6(8) . . ?
F233 P231 F235 169.0(10) . . ?
F233 P231 F236 97.1(13) . . ?
F233 P231 F237 86.6(13) . . ?
F234 P231 F232 154.8(9) . . ?
F234 P231 F235 87.3(8) . . ?
F236 P231 F232 79.2(15) . . ?
F236 P231 F234 92.8(16) . . ?
F236 P231 F235 93.8(12) . . ?
F236 P231 F237 169.6(17) . . ?
F237 P231 F232 90.4(11) . . ?
F237 P231 F234 96.9(10) . . ?
F237 P231 F235 82.9(12) . . ?
F238 P231 F239 73.9(8) . . ?
F238 P231 F240 164.9(9) . . ?
F238 P231 F241 102.2(8) . . ?
F238 P231 F242 95.6(11) . . ?
F238 P231 F243 90.6(7) . . ?
F240 P231 F239 91.7(6) . . ?
F240 P231 F242 86.6(10) . . ?
F240 P231 F243 87.0(7) . . ?
F241 P231 F239 170.6(5) . . ?
F241 P231 F240 92.7(6) . . ?
F241 P231 F242 89.1(8) . . ?
F241 P231 F243 90.7(7) . . ?
F242 P231 F239 82.9(9) . . ?
F243 P231 F239 97.7(8) . . ?
F243 P231 F242 173.7(11) . . ?
C13 N12 C11 128.2(4) . . ?
C13 N12 C20 107.6(4) . . ?
C20 N12 C11 124.2(4) . . ?
C13 N14 Ag1 129.5(3) . . ?
C13 N14 C15 105.7(4) . . ?
C15 N14 Ag1 124.8(3) . . ?
C33 N32 C31 126.6(4) . . ?
C33 N32 C40 107.2(4) . . ?
C40 N32 C31 126.2(4) . . ?
C33 N34 Ag2 129.0(3) . . ?
C33 N34 C35 106.1(4) . . ?
C35 N34 Ag2 124.4(3) . . ?
C53 N52 C51 127.6(4) . . ?
C53 N52 C60 107.2(4) . . ?
C60 N52 C51 125.1(4) . . ?
C53 N54 Ag3 128.7(3) . . ?
C53 N54 C55 106.0(4) . . ?
C55 N54 Ag3 125.2(3) . . ?
C113 N112 C111 126.9(4) . . ?
C113 N112 C120 107.2(4) . . ?
C120 N112 C111 125.8(4) . . ?
C113 N114 Ag1 128.0(3) . . ?
C113 N114 C115 106.2(4) . . ?
C115 N114 Ag1 125.9(3) . . ?
C133 N132 C131 127.6(4) . . ?
C133 N132 C140 107.4(4) . . ?
C140 N132 C131 125.0(4) . . ?
C133 N134 Ag3 128.4(3) . . ?
C133 N134 C135 106.2(4) . . ?
C135 N134 Ag3 124.0(3) . . ?
C153 N152 C151 127.8(4) . . ?
C153 N152 C160 107.1(4) . . ?
C160 N152 C151 125.0(4) . . ?
C153 N154 Ag2 129.1(3) . . ?
C153 N154 C155 106.3(4) . . ?
C155 N154 Ag2 124.5(3) . . ?
C2 C1 C6 119.5(4) . . ?
C2 C1 C7 121.0(4) . . ?
C6 C1 C7 119.5(4) . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 C51 119.3(4) . . ?
C3 C2 C51 119.6(4) . . ?
C2 C3 C8 119.5(4) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 C8 121.5(4) . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 C31 120.4(4) . . ?
C5 C4 C31 118.7(4) . . ?
C4 C5 C9 120.5(4) . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 C9 120.3(4) . . ?
C1 C6 C11 118.9(4) . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C11 120.5(4) . . ?
N12 C11 C6 113.6(4) . . ?
N14 C13 N12 112.0(4) . . ?
N14 C15 C16 130.3(4) . . ?
C20 C15 N14 109.5(4) . . ?
C20 C15 C16 120.1(4) . . ?
C17 C16 C15 118.4(5) . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 C21 119.9(5) . . ?
C18 C17 C21 119.1(5) . . ?
C17 C18 C22 120.0(5) . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 C22 119.5(5) . . ?
C20 C19 C18 117.0(4) . . ?
C15 C20 N12 105.2(4) . . ?
C15 C20 C19 123.1(4) . . ?
C19 C20 N12 131.8(4) . . ?
N32 C31 C4 112.2(3) . . ?
N34 C33 N32 112.2(4) . . ?
N34 C35 C36 130.7(4) . . ?
N34 C35 C40 109.0(4) . . ?
C36 C35 C40 120.3(4) . . ?
C37 C36 C35 119.0(4) . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 C41 119.9(5) . . ?
C38 C37 C41 119.9(5) . . ?
C37 C38 C42 120.1(5) . . ?
C39 C38 C37 121.0(5) . . ?
C39 C38 C42 118.8(5) . . ?
C40 C39 C38 117.6(4) . . ?
N32 C40 C35 105.6(4) . . ?
N32 C40 C39 132.4(4) . . ?
C39 C40 C35 122.0(4) . . ?
N52 C51 C2 113.9(3) . . ?
N54 C53 N52 112.0(4) . . ?
N54 C55 C56 130.5(4) . . ?
N54 C55 C60 109.2(4) . . ?
C56 C55 C60 120.3(4) . . ?
C57 C56 C55 118.2(4) . . ?
C56 C57 C58 121.0(4) . . ?
C56 C57 C61 120.0(5) . . ?
C58 C57 C61 118.9(4) . . ?
C57 C58 C62 120.3(4) . . ?
C59 C58 C57 121.0(4) . . ?
C59 C58 C62 118.7(4) . . ?
C58 C59 C60 116.8(4) . . ?
N52 C60 C55 105.6(4) . . ?
N52 C60 C59 131.8(4) . . ?
C55 C60 C59 122.6(4) . . ?
C102 C101 C107 120.0(4) . . ?
C106 C101 C102 118.6(4) . . ?
C106 C101 C107 121.4(4) . . ?
C101 C102 C151 118.2(4) . . ?
C103 C102 C101 121.4(4) . . ?
C103 C102 C151 120.3(4) . . ?
C102 C103 C104 119.2(4) . . ?
C102 C103 C108 122.1(4) . . ?
C104 C103 C108 118.7(4) . . ?
C103 C104 C131 118.4(4) . . ?
C105 C104 C103 120.4(4) . . ?
C105 C104 C131 121.1(4) . . ?
C104 C105 C106 119.3(4) . . ?
C104 C105 C109 122.1(5) . . ?
C106 C105 C109 118.5(5) . . ?
C101 C106 C105 121.0(4) . . ?
C101 C106 C111 119.5(5) . . ?
C105 C106 C111 119.5(4) . . ?
N112 C111 C106 112.6(4) . . ?
N114 C113 N112 112.3(4) . . ?
N114 C115 C120 108.5(4) . . ?
C116 C115 N114 131.1(4) . . ?
C116 C115 C120 120.4(4) . . ?
C117 C116 C115 118.5(5) . . ?
C116 C117 C118 120.7(4) . . ?
C116 C117 C121 119.0(5) . . ?
C118 C117 C121 120.3(5) . . ?
C117 C118 C122 120.2(5) . . ?
C119 C118 C117 120.4(4) . . ?
C119 C118 C122 119.4(5) . . ?
C118 C119 C120 118.4(5) . . ?
N112 C120 C115 105.7(4) . . ?
N112 C120 C119 132.7(5) . . ?
C119 C120 C115 121.6(4) . . ?
N132 C131 C104 114.2(4) . . ?
N134 C133 N132 112.2(5) . . ?
N134 C135 C140 108.6(4) . . ?
C136 C135 N134 131.0(4) . . ?
C136 C135 C140 120.3(5) . . ?
C137 C136 C135 118.5(5) . . ?
C136 C137 C138 120.0(6) . . ?
C136 C137 C141 119.4(6) . . ?
C138 C137 C141 120.5(6) . . ?
C137 C138 C142 119.7(6) . . ?
C139 C138 C137 121.7(5) . . ?
C139 C138 C142 118.5(6) . . ?
C138 C139 C140 117.5(5) . . ?
N132 C140 C135 105.6(4) . . ?
C139 C140 N132 132.5(5) . . ?
C139 C140 C135 121.8(5) . . ?
N152 C151 C102 112.9(3) . . ?
N154 C153 N152 112.5(4) . . ?
C156 C155 N154 131.3(4) . . ?
C156 C155 C160 120.0(4) . . ?
C160 C155 N154 108.7(4) . . ?
C157 C156 C155 118.8(5) . . ?
C156 C157 C158 120.7(4) . . ?
C156 C157 C161 119.3(5) . . ?
C158 C157 C161 119.9(5) . . ?
C157 C158 C162 119.9(5) . . ?
C159 C158 C157 120.9(5) . . ?
C159 C158 C162 119.2(5) . . ?
C158 C159 C160 117.3(5) . . ?
C155 C160 N152 105.4(4) . . ?
C159 C160 N152 132.3(4) . . ?
C159 C160 C155 122.3(4) . . ?


_ins_header                      
;
TITL OHI-091_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  18.025040  18.708026  19.940688  62.6634  79.5628  69.6019
ZERR    2.00   0.000367   0.000394   0.000414   0.0022   0.0018   0.0019
LATT  1
SFAC C H N O F P S Ag
UNIT 184.00 254.00 24.00 14.00 36.00 6.00 14.00 6.00
TREF
HKLF 4
END
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_6-Ag-6_PF6
_database_code_depnum_ccdc_archive 'CCDC 2126440'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_PLAT260_6-Ag-6_PF6          
;
PROBLEM: Large Average Ueq of Residue Including      P201      0.123 Check 
RESPONSE: Due to disordered anions. 
;
_vrf_PLAT410_6-Ag-6_PF6          
;
PROBLEM: Short Intra H...H Contact  H9A      ..H61B     .       1.93 Ang.  
RESPONSE: This is due to sterically 
hindered molecular structure.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H96 Ag3 N12, 3(F6 P) [+ solvent]'
_chemical_formula_sum            'C84 H96 Ag3 F18 N12 P3 [+ solvent]'
_chemical_formula_weight         2032.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C86 H110 N12 Ag3 P3 F18 O2 S1'
_chemical_oxdiff_usercomment     DMSO/CHCl3
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'
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'
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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   31.1905(4)
_cell_length_b                   31.1905(4)
_cell_length_c                   18.7751(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18265.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5245
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.0720
_cell_measurement_theta_min      2.7800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.346
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 5 6 0.0223
6 0 -12 0.0264
9 4 11 0.0068
-15 -1 8 0.0328
15 1 -8 0.0328
-2 19 -4 0.0493
2 -19 4 0.0493
-18 -5 -5 0.0232

_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.041
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
16.9420 4.9423 6.0202 0.9487 -0.1256 -0.2989
6.1083 0.0555 -11.9818 -0.5145 0.0875 -0.8863
8.8982 3.9271 11.0051 0.9794 -0.1223 0.2724
-15.0691 -1.0217 7.9743 -0.0072 0.0671 0.9894
15.0691 1.0217 -7.9743 0.0072 -0.0671 -0.9894
-1.9525 19.0121 -3.9699 0.0341 0.9642 -0.2563
1.9525 -19.0121 3.9699 -0.0341 -0.9642 0.2563
-17.9509 -4.9462 -5.0223 -0.9210 0.1261 0.3906

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19296
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.847
_diffrn_reflns_theta_min         2.747
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  83.00   1.00   17.50    --   41.78 -19.00-150.00  121
  2  ω     29.00 109.00   1.00   75.00    --  112.00 -94.00  90.00   80
  3  ω    100.00 178.00   1.00   75.00    --  112.00 111.00 150.00   78
  4  ω     86.00 157.00   1.00   75.00    --  112.00  45.00-120.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0302434000
_diffrn_orient_matrix_UB_12      0.0171025000
_diffrn_orient_matrix_UB_13      0.0584381000
_diffrn_orient_matrix_UB_21      -0.0155023000
_diffrn_orient_matrix_UB_22      0.0459927000
_diffrn_orient_matrix_UB_23      -0.0149937000
_diffrn_orient_matrix_UB_31      -0.0358171000
_diffrn_orient_matrix_UB_32      -0.0055329000
_diffrn_orient_matrix_UB_33      0.0556869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                6509
_reflns_number_total             8786
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Flack x determined using 2222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8786
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.004
_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)+(0.1213P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1859
_refine_special_details          ?
_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. Restrained distances
 H9B-H61A
 -2.1 with sigma of 0.001
3. Rigid body (RIGU) restrains
 P101, F102, F103, F104, F105, F106, F107
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Fixed Sof: P101(0.5) F102(0.5) F103(0.5) F104(0.5) F105(0.5) F106(0.5)
 F107(0.5)
5.a Free rotating group:
 P101(F102,F103,F104,F105,F106,F107)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C21(H21A,H21B), C41(H41A,H41B),
 C61(H61A,H61B)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C31(H31), C43(H43), C46(H46), C51(H51), C63(H63),
 C66(H66), C71(H71)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C68(H68A,
 H68B,H68C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_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
Ag1 Ag 0.2500 0.53533(3) 0.8750 0.0421(3) Uani 1 2 d S T P . .
Ag3 Ag 0.12321(3) 0.37504(3) 0.86109(5) 0.0507(2) Uani 1 1 d . . . . .
P101 P 0.2474(2) 0.40616(15) 0.8604(3) 0.0456(18) Uani 0.5 1 d . U . A -1
F102 F 0.2390(4) 0.4376(3) 0.9282(5) 0.095(6) Uani 0.5 1 d G U . A -1
F103 F 0.2559(4) 0.3747(3) 0.7926(4) 0.075(4) Uani 0.5 1 d G U . A -1
F104 F 0.2841(4) 0.3808(3) 0.9055(6) 0.065(4) Uani 0.5 1 d G U . A -1
F105 F 0.2836(3) 0.4392(3) 0.8305(7) 0.097(6) Uani 0.5 1 d G U . A -1
F106 F 0.2108(3) 0.4315(3) 0.8153(6) 0.085(5) Uani 0.5 1 d G U . A -1
F107 F 0.2113(3) 0.3731(3) 0.8902(6) 0.073(4) Uani 0.5 1 d G U . A -1
P201 P 0.64229(14) 0.37556(19) 0.6050(2) 0.0779(11) Uani 1 1 d . . . . .
F202 F 0.6047(4) 0.3738(6) 0.6623(7) 0.127(5) Uani 1 1 d . . . . .
F203 F 0.6796(4) 0.3727(6) 0.5475(7) 0.118(4) Uani 1 1 d . . . . .
F204 F 0.6657(5) 0.3407(5) 0.6545(9) 0.140(6) Uani 1 1 d . . . . .
F205 F 0.6196(5) 0.3356(5) 0.5662(7) 0.117(4) Uani 1 1 d . . . . .
F206 F 0.6172(5) 0.4067(5) 0.5539(8) 0.124(5) Uani 1 1 d . . . . .
F207 F 0.6659(6) 0.4119(5) 0.6447(10) 0.154(7) Uani 1 1 d . . . . .
N22 N 0.2375(3) 0.5280(3) 0.6487(5) 0.045(2) Uani 1 1 d . . . . .
N24 N 0.2438(3) 0.5407(3) 0.7647(4) 0.0380(18) Uani 1 1 d . . . . .
N42 N 0.3699(4) 0.3936(4) 0.6644(5) 0.052(2) Uani 1 1 d . . . . .
N44 N 0.3840(3) 0.3891(3) 0.7807(6) 0.050(2) Uani 1 1 d . . . . .
N62 N 0.1556(3) 0.3572(3) 0.6428(5) 0.046(2) Uani 1 1 d . . . . .
N64 N 0.1292(3) 0.3689(3) 0.7500(5) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.2902(5) 0.4466(4) 0.5904(6) 0.055(3) Uani 1 1 d . . . . .
C2 C 0.2997(4) 0.4026(4) 0.5995(6) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.2670(4) 0.3720(4) 0.6027(6) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.2233(4) 0.3857(4) 0.5916(6) 0.048(3) Uani 1 1 d . . . . .
C5 C 0.2138(4) 0.4290(4) 0.5830(6) 0.046(3) Uani 1 1 d . . . . .
C6 C 0.2476(5) 0.4595(4) 0.5845(6) 0.051(3) Uani 1 1 d . . . . .
C7 C 0.3261(5) 0.4794(5) 0.5888(8) 0.065(4) Uani 1 1 d . . . . .
H7A H 0.3161 0.5059 0.6101 0.078 Uiso 1 1 calc R . . . .
H7B H 0.3499 0.4689 0.6171 0.078 Uiso 1 1 calc R . . . .
C8 C 0.3413(7) 0.4882(6) 0.5141(10) 0.087(6) Uani 1 1 d . . . . .
H8A H 0.3460 0.4615 0.4898 0.130 Uiso 1 1 calc GR . . . .
H8B H 0.3676 0.5041 0.5158 0.130 Uiso 1 1 calc GR . . . .
H8C H 0.3200 0.5045 0.4892 0.130 Uiso 1 1 calc GR . . . .
C9 C 0.2770(4) 0.3260(4) 0.6165(7) 0.054(3) Uani 1 1 d . . . . .
H9A H 0.2533 0.3130 0.6419 0.065 Uiso 1 1 calc R . . . .
H9B H 0.3022 0.3242 0.6466 0.065 Uiso 1 1 calc DR . . . .
C10 C 0.2851(6) 0.3012(4) 0.5487(9) 0.066(4) Uani 1 1 d . . . . .
H10A H 0.3067 0.3154 0.5212 0.100 Uiso 1 1 calc GR . . . .
H10B H 0.2590 0.2996 0.5216 0.100 Uiso 1 1 calc GR . . . .
H10C H 0.2945 0.2727 0.5604 0.100 Uiso 1 1 calc GR . . . .
C11 C 0.1686(5) 0.4428(5) 0.5698(8) 0.061(3) Uani 1 1 d . . . . .
H11A H 0.1518 0.4182 0.5551 0.073 Uiso 1 1 calc R . . . .
H11B H 0.1681 0.4636 0.5313 0.073 Uiso 1 1 calc R . . . .
C12 C 0.1486(5) 0.4626(5) 0.6364(8) 0.066(4) Uani 1 1 d . . . . .
H12A H 0.1180 0.4631 0.6315 0.099 Uiso 1 1 calc GR . . . .
H12B H 0.1590 0.4914 0.6423 0.099 Uiso 1 1 calc GR . . . .
H12C H 0.1563 0.4459 0.6774 0.099 Uiso 1 1 calc GR . . . .
C21 C 0.2372(5) 0.5058(5) 0.5783(6) 0.062(4) Uani 1 1 d . . . . .
H21A H 0.2091 0.5089 0.5568 0.074 Uiso 1 1 calc R . . . .
H21B H 0.2579 0.5194 0.5471 0.074 Uiso 1 1 calc R . . . .
C23 C 0.2418(4) 0.5112(4) 0.7139(6) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.2434 0.4819 0.7227 0.054 Uiso 1 1 calc R . . . .
C25 C 0.2385(3) 0.5801(3) 0.7295(6) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.2384(3) 0.6213(4) 0.7551(7) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.2419 0.6266 0.8035 0.053 Uiso 1 1 calc R . . . .
C27 C 0.2330(4) 0.6549(4) 0.7075(8) 0.050(3) Uani 1 1 d . . . . .
C28 C 0.2342(5) 0.7004(5) 0.7339(10) 0.071(4) Uani 1 1 d . . . . .
H28A H 0.2576 0.7153 0.7117 0.107 Uiso 1 1 calc GR . . . .
H28B H 0.2381 0.7005 0.7847 0.107 Uiso 1 1 calc GR . . . .
H28C H 0.2078 0.7144 0.7223 0.107 Uiso 1 1 calc GR . . . .
C29 C 0.2275(4) 0.6463(4) 0.6345(8) 0.054(3) Uani 1 1 d . . . . .
C30 C 0.2232(5) 0.6829(5) 0.5811(9) 0.066(4) Uani 1 1 d . . . . .
H30A H 0.1966 0.6976 0.5889 0.099 Uiso 1 1 calc GR . . . .
H30B H 0.2236 0.6715 0.5336 0.099 Uiso 1 1 calc GR . . . .
H30C H 0.2466 0.7026 0.5870 0.099 Uiso 1 1 calc GR . . . .
C31 C 0.2278(4) 0.6052(4) 0.6086(7) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.2242 0.5997 0.5603 0.061 Uiso 1 1 calc R . . . .
C32 C 0.2336(4) 0.5721(4) 0.6567(7) 0.045(2) Uani 1 1 d . . . . .
C41 C 0.3463(4) 0.3877(4) 0.5964(7) 0.053(3) Uani 1 1 d . . . . .
H41A H 0.3469 0.3576 0.5836 0.063 Uiso 1 1 calc R . . . .
H41B H 0.3610 0.4035 0.5592 0.063 Uiso 1 1 calc R . . . .
C43 C 0.3544(4) 0.3839(4) 0.7312(7) 0.052(3) Uani 1 1 d . . . . .
H43 H 0.3265 0.3748 0.7403 0.063 Uiso 1 1 calc R . . . .
C45 C 0.4205(4) 0.4034(4) 0.7453(7) 0.048(3) Uani 1 1 d . . . . .
C46 C 0.4602(4) 0.4160(4) 0.7692(7) 0.052(3) Uani 1 1 d . . . . .
H46 H 0.4666 0.4153 0.8176 0.063 Uiso 1 1 calc R . . . .
C47 C 0.4910(4) 0.4299(5) 0.7203(8) 0.058(3) Uani 1 1 d . . . . .
C48 C 0.5346(5) 0.4458(6) 0.7504(11) 0.079(5) Uani 1 1 d . . . . .
H48A H 0.5338 0.4450 0.8015 0.119 Uiso 1 1 calc GR . . . .
H48B H 0.5397 0.4747 0.7348 0.119 Uiso 1 1 calc GR . . . .
H48C H 0.5572 0.4275 0.7335 0.119 Uiso 1 1 calc GR . . . .
C49 C 0.4821(4) 0.4305(4) 0.6476(8) 0.058(3) Uani 1 1 d . . . . .
C50 C 0.5169(5) 0.4438(5) 0.5932(9) 0.068(4) Uani 1 1 d . . . . .
H50A H 0.5408 0.4245 0.5967 0.102 Uiso 1 1 calc GR . . . .
H50B H 0.5262 0.4725 0.6032 0.102 Uiso 1 1 calc GR . . . .
H50C H 0.5052 0.4425 0.5460 0.102 Uiso 1 1 calc GR . . . .
C51 C 0.4416(4) 0.4183(4) 0.6215(8) 0.052(3) Uani 1 1 d . . . . .
H51 H 0.4351 0.4191 0.5732 0.062 Uiso 1 1 calc R . . . .
C52 C 0.4121(4) 0.4050(4) 0.6721(7) 0.050(3) Uani 1 1 d . . . . .
C61 C 0.1885(4) 0.3530(4) 0.5867(6) 0.047(3) Uani 1 1 d . . . . .
H61A H 0.1747 0.3554 0.5405 0.057 Uiso 1 1 calc DR . . . .
H61B H 0.2011 0.3246 0.5898 0.057 Uiso 1 1 calc R . . . .
C63 C 0.1642(4) 0.3636(4) 0.7124(7) 0.046(3) Uani 1 1 d . . . . .
H63 H 0.1917 0.3641 0.7314 0.055 Uiso 1 1 calc R . . . .
C65 C 0.0949(4) 0.3655(3) 0.7025(6) 0.044(2) Uani 1 1 d . . . . .
C66 C 0.0525(4) 0.3712(4) 0.7128(7) 0.049(3) Uani 1 1 d . . . . .
H66 H 0.0416 0.3768 0.7580 0.059 Uiso 1 1 calc R . . . .
C67 C 0.0254(4) 0.3685(4) 0.6538(8) 0.054(3) Uani 1 1 d . . . . .
C68 C -0.0223(4) 0.3738(6) 0.6638(9) 0.072(4) Uani 1 1 d . . . . .
H68A H -0.0282 0.3805 0.7127 0.108 Uiso 1 1 calc GR . . . .
H68B H -0.0366 0.3476 0.6511 0.108 Uiso 1 1 calc GR . . . .
H68C H -0.0324 0.3967 0.6340 0.108 Uiso 1 1 calc GR . . . .
C69 C 0.0426(4) 0.3590(4) 0.5841(8) 0.053(3) Uani 1 1 d . . . . .
C70 C 0.0134(5) 0.3568(5) 0.5205(9) 0.069(4) Uani 1 1 d . . . . .
H70A H -0.0040 0.3821 0.5186 0.103 Uiso 1 1 calc GR . . . .
H70B H -0.0048 0.3320 0.5245 0.103 Uiso 1 1 calc GR . . . .
H70C H 0.0302 0.3547 0.4779 0.103 Uiso 1 1 calc GR . . . .
C71 C 0.0864(4) 0.3541(4) 0.5745(7) 0.049(3) Uani 1 1 d . . . . .
H71 H 0.0980 0.3486 0.5298 0.059 Uiso 1 1 calc R . . . .
C72 C 0.1121(4) 0.3579(4) 0.6344(7) 0.047(3) Uani 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
Ag1 N24 2.087(8) . ?
Ag1 N24 2.087(8) 5_556 ?
Ag3 N44 2.091(11) 5_556 ?
Ag3 N64 2.103(10) . ?
P101 F102 1.6277 . ?
P101 F103 1.6274 . ?
P101 F104 1.6283 . ?
P101 F105 1.6271 . ?
P101 F106 1.6284 . ?
P101 F107 1.6277 . ?
P201 F202 1.592(12) . ?
P201 F203 1.590(12) . ?
P201 F204 1.606(15) . ?
P201 F205 1.609(15) . ?
P201 F206 1.572(14) . ?
P201 F207 1.543(16) . ?
N22 C21 1.491(15) . ?
N22 C23 1.339(15) . ?
N22 C32 1.390(15) . ?
N24 C23 1.327(14) . ?
N24 C25 1.404(13) . ?
N42 C41 1.484(16) . ?
N42 C43 1.379(16) . ?
N42 C52 1.372(17) . ?
N44 Ag3 2.091(11) 5_556 ?
N44 C43 1.320(17) . ?
N44 C45 1.392(16) . ?
N62 C61 1.476(16) . ?
N62 C63 1.348(16) . ?
N62 C72 1.365(15) . ?
N64 C63 1.309(16) . ?
N64 C65 1.398(15) . ?
C1 C2 1.42(2) . ?
C1 C6 1.39(2) . ?
C1 C7 1.516(19) . ?
C2 C3 1.398(17) . ?
C2 C41 1.525(18) . ?
C3 C4 1.446(17) . ?
C3 C9 1.490(18) . ?
C4 C5 1.393(18) . ?
C4 C61 1.494(16) . ?
C5 C6 1.419(18) . ?
C5 C11 1.495(18) . ?
C6 C21 1.484(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.51(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.511(19) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.53(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23 0.9300 . ?
C25 C26 1.373(16) . ?
C25 C32 1.396(17) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(17) . ?
C27 C28 1.50(2) . ?
C27 C29 1.41(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.525(18) . ?
C29 C31 1.373(19) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.382(16) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 H43 0.9300 . ?
C45 C46 1.375(17) . ?
C45 C52 1.399(18) . ?
C46 H46 0.9300 . ?
C46 C47 1.40(2) . ?
C47 C48 1.554(19) . ?
C47 C49 1.39(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.55(2) . ?
C49 C51 1.406(19) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.387(18) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C63 H63 0.9300 . ?
C65 C66 1.348(17) . ?
C65 C72 1.406(18) . ?
C66 H66 0.9300 . ?
C66 C67 1.397(18) . ?
C67 C68 1.509(18) . ?
C67 C69 1.44(2) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.505(18) . ?
C69 C71 1.38(2) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71 0.9300 . ?
C71 C72 1.387(17) . ?

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
N24 Ag1 N24 170.8(5) . 5_556 ?
N44 Ag3 N64 173.0(4) 5_556 . ?
F102 P101 F104 90.0 . . ?
F102 P101 F106 90.0 . . ?
F102 P101 F107 90.0 . . ?
F103 P101 F102 179.9 . . ?
F103 P101 F104 90.0 . . ?
F103 P101 F106 90.0 . . ?
F103 P101 F107 90.0 . . ?
F104 P101 F106 180.0 . . ?
F105 P101 F102 90.0 . . ?
F105 P101 F103 90.0 . . ?
F105 P101 F104 90.0 . . ?
F105 P101 F106 90.0 . . ?
F105 P101 F107 180.0 . . ?
F107 P101 F104 90.0 . . ?
F107 P101 F106 90.0 . . ?
F202 P201 F204 85.4(9) . . ?
F202 P201 F205 87.5(8) . . ?
F203 P201 F202 174.8(10) . . ?
F203 P201 F204 91.3(9) . . ?
F203 P201 F205 88.3(8) . . ?
F204 P201 F205 86.4(8) . . ?
F206 P201 F202 93.8(8) . . ?
F206 P201 F203 89.2(8) . . ?
F206 P201 F204 175.4(9) . . ?
F206 P201 F205 89.1(8) . . ?
F207 P201 F202 92.9(10) . . ?
F207 P201 F203 91.2(10) . . ?
F207 P201 F204 90.0(10) . . ?
F207 P201 F205 176.4(10) . . ?
F207 P201 F206 94.5(10) . . ?
C23 N22 C21 129.0(10) . . ?
C23 N22 C32 107.3(10) . . ?
C32 N22 C21 123.8(10) . . ?
C23 N24 Ag1 131.5(7) . . ?
C23 N24 C25 105.2(8) . . ?
C25 N24 Ag1 123.3(7) . . ?
C43 N42 C41 125.6(10) . . ?
C52 N42 C41 126.9(11) . . ?
C52 N42 C43 107.3(11) . . ?
C43 N44 Ag3 125.6(9) . 5_556 ?
C43 N44 C45 106.0(10) . . ?
C45 N44 Ag3 128.2(8) . 5_556 ?
C63 N62 C61 124.5(10) . . ?
C63 N62 C72 107.9(11) . . ?
C72 N62 C61 127.5(10) . . ?
C63 N64 Ag3 128.3(8) . . ?
C63 N64 C65 106.5(10) . . ?
C65 N64 Ag3 124.9(8) . . ?
C2 C1 C7 120.0(13) . . ?
C6 C1 C2 119.4(12) . . ?
C6 C1 C7 120.5(13) . . ?
C1 C2 C41 119.4(11) . . ?
C3 C2 C1 120.9(12) . . ?
C3 C2 C41 119.2(12) . . ?
C2 C3 C4 118.7(11) . . ?
C2 C3 C9 120.8(11) . . ?
C4 C3 C9 120.5(11) . . ?
C3 C4 C61 119.5(11) . . ?
C5 C4 C3 120.3(11) . . ?
C5 C4 C61 120.2(12) . . ?
C4 C5 C6 119.4(12) . . ?
C4 C5 C11 119.8(12) . . ?
C6 C5 C11 120.8(12) . . ?
C1 C6 C5 121.1(12) . . ?
C1 C6 C21 119.7(13) . . ?
C5 C6 C21 119.2(13) . . ?
C1 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C1 112.0(12) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.1 . . ?
C3 C9 H9B 109.1 . . ?
C3 C9 C10 112.5(12) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.4 . . ?
C5 C11 H11B 109.4 . . ?
C5 C11 C12 111.4(11) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N22 C21 H21A 109.1 . . ?
N22 C21 H21B 109.1 . . ?
C6 C21 N22 112.4(10) . . ?
C6 C21 H21A 109.1 . . ?
C6 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N22 C23 H23 123.5 . . ?
N24 C23 N22 113.0(10) . . ?
N24 C23 H23 123.5 . . ?
C26 C25 N24 130.8(10) . . ?
C26 C25 C32 120.6(10) . . ?
C32 C25 N24 108.6(9) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.9(12) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 119.9(13) . . ?
C26 C27 C29 119.9(12) . . ?
C29 C27 C28 120.2(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C30 120.7(13) . . ?
C31 C29 C27 121.4(11) . . ?
C31 C29 C30 117.8(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31 121.1 . . ?
C29 C31 C32 117.8(12) . . ?
C32 C31 H31 121.1 . . ?
N22 C32 C25 105.8(10) . . ?
C31 C32 N22 132.7(12) . . ?
C31 C32 C25 121.4(11) . . ?
N42 C41 C2 113.7(10) . . ?
N42 C41 H41A 108.8 . . ?
N42 C41 H41B 108.8 . . ?
C2 C41 H41A 108.8 . . ?
C2 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N42 C43 H43 124.2 . . ?
N44 C43 N42 111.6(11) . . ?
N44 C43 H43 124.2 . . ?
N44 C45 C52 109.1(11) . . ?
C46 C45 N44 132.2(12) . . ?
C46 C45 C52 118.7(12) . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(13) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 117.4(14) . . ?
C49 C47 C46 120.8(12) . . ?
C49 C47 C48 121.8(14) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 C50 120.7(13) . . ?
C47 C49 C51 121.1(13) . . ?
C51 C49 C50 118.1(14) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51 122.0 . . ?
C52 C51 C49 115.9(14) . . ?
C52 C51 H51 122.0 . . ?
N42 C52 C45 106.0(11) . . ?
N42 C52 C51 130.0(13) . . ?
C51 C52 C45 124.0(12) . . ?
N62 C61 C4 113.6(10) . . ?
N62 C61 H61A 108.9 . . ?
N62 C61 H61B 108.9 . . ?
C4 C61 H61A 108.9 . . ?
C4 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
N62 C63 H63 124.0 . . ?
N64 C63 N62 112.0(10) . . ?
N64 C63 H63 124.0 . . ?
N64 C65 C72 107.5(10) . . ?
C66 C65 N64 130.5(12) . . ?
C66 C65 C72 121.9(11) . . ?
C65 C66 H66 121.0 . . ?
C65 C66 C67 118.1(12) . . ?
C67 C66 H66 121.0 . . ?
C66 C67 C68 119.4(13) . . ?
C66 C67 C69 120.4(11) . . ?
C69 C67 C68 120.2(12) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 C70 120.1(13) . . ?
C71 C69 C67 120.4(12) . . ?
C71 C69 C70 119.3(14) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71 121.5 . . ?
C69 C71 C72 117.1(13) . . ?
C72 C71 H71 121.5 . . ?
N62 C72 C65 106.1(11) . . ?
N62 C72 C71 131.8(12) . . ?
C71 C72 C65 122.0(11) . . ?


_ins_header                      
;
TITL OHI-095_scale in I-42d 
REM I-42d (#122 in standard setting)
CELL 1.54184  31.190532  31.190532  18.775066  90.0000  90.0000  90.0000
ZERR    8.00   0.000393   0.000393   0.000397   0.0000   0.0000   0.0000
LATT -2
SYMM -x,-y, z 
SYMM  y,-x,-z 
SYMM -y, x,-z 
SYMM -x+1/2, y,-z+3/4 
SYMM  x+1/2,-y,-z+3/4 
SYMM -y+1/2,-x, z+3/4 
SYMM  y+1/2, x, z+3/4 
SFAC C H N O F P S Ag
UNIT 688.00 880.00 96.00 16.00 144.00 24.00 8.00 24.00
TREF
HKLF 4
END
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.236
_oxdiff_exptl_absorpt_empirical_full_min 0.808
####################################################################### 
# 
# 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_5-Ag-5_BF4
_database_code_depnum_ccdc_archive 'CCDC 2126438'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C78 H84 Ag3 N12), 5(B F4)'
_chemical_formula_sum            'C156 H168 Ag6 B5 F20 N24'
_chemical_formula_weight         3460.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H84 N12 Ag3 B3 F12'
_chemical_oxdiff_usercomment     DMSO/CHCl3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.8788(12)
_cell_length_b                   17.8878(13)
_cell_length_c                   19.5219(12)
_cell_angle_alpha                65.003(7)
_cell_angle_beta                 76.579(5)
_cell_angle_gamma                68.523(7)
_cell_volume                     5243.4(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5580
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.2730
_cell_measurement_theta_min      2.4820
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    4.914
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1759
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 11 9 0.0382
-3 -11 -9 0.0382
8 2 -7 0.0176
-8 -2 7 0.0176
9 -3 -2 0.0174
-9 3 2 0.0174
4 -1 11 0.0132
-4 1 -11 0.0132

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.026
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
3.0001 11.0000 9.0001 0.8434 0.1343 -0.5488
-3.0001 -11.0000 -9.0001 -0.8434 -0.1343 0.5488
8.0000 2.0000 -7.0000 0.4046 0.0627 0.9405
-8.0000 -2.0000 7.0000 -0.4046 -0.0627 -0.9405
8.9999 -3.0000 -2.0000 -0.0846 0.6518 0.7271
-8.9999 3.0000 2.0000 0.0846 -0.6518 -0.7271
4.0000 -1.0001 11.0000 -0.1956 0.9141 -0.4775
-4.0000 1.0001 -11.0000 0.1956 -0.9141 0.4775

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33231
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.128
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00  -7.00   1.00   24.00    --  -41.90 -19.00 -60.00  115
  2  ω   -116.00 -18.00   1.00   24.00    --  -41.90 -37.00-120.00   98
  3  ω    -96.00 -11.00   1.00   24.00    --  -41.90 125.00  30.00   85
  4  ω      1.00  83.00   1.00   24.00    --   41.90 -99.00-150.00   82
  5  ω     51.00 131.00   1.00   98.00    --  110.86 -53.00  33.00   80
  6  ω     43.00 140.00   1.00   98.00    --  110.86 -61.00 150.00   97
  7  ω     94.00 178.00   1.00   98.00    --  110.86  30.00 120.00   84
  8  ω     60.00 108.00   1.00   98.00    --  110.86 -94.00  30.00   48
  9  ω     28.00  54.00   1.00   98.00    --  110.86 -94.00  30.00   26
 10  ω     39.00 122.00   1.00   98.00    --  110.86-125.00   0.00   83
 11  ω     38.00 131.00   1.00   98.00    --  110.86 -45.00 -60.00   93
 12  ω     70.00 109.00   1.00   98.00    --  110.86 -94.00 120.00   39
 13  ω     38.00 162.00   1.00   98.00    --  110.86 -15.00  90.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0155361000
_diffrn_orient_matrix_UB_12      0.0852664000
_diffrn_orient_matrix_UB_13      -0.0156821000
_diffrn_orient_matrix_UB_21      0.0676164000
_diffrn_orient_matrix_UB_22      -0.0503623000
_diffrn_orient_matrix_UB_23      0.0539334000
_diffrn_orient_matrix_UB_31      0.0619159000
_diffrn_orient_matrix_UB_32      -0.0119450000
_diffrn_orient_matrix_UB_33      -0.0670138000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                12333
_reflns_number_total             20213
_reflns_odcompleteness_completeness 99.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         20213
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      0.957
_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)+(0.0895P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1786
_refine_special_details          ?
_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. Restrained distances
 F214-B211
 1.4 with sigma of 0.02
 F215-B211
 1.4 with sigma of 0.02
 F213-B211
 1.4 with sigma of 0.02
 F212-B211
 1.4 with sigma of 0.02
3. Rigid body (RIGU) restrains
 B201, F202, F203, F204, F205, F207, F208, F209, F210
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F212, F213, F214, F215, B211
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F222, F223, F224, F225, B221
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(F207)=Sof(F208)=Sof(F209)=Sof(F210)=1-FVAR(1)
 Sof(F202)=Sof(F203)=Sof(F204)=Sof(F205)=FVAR(1)
 Fixed Sof: F212(0.5) F213(0.5) F214(0.5) F215(0.5) B211(0.5)
5.a Free rotating group:
 B221(F222,F223,F224,F225)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C41(H41A,H41B), C61(H61A,H61B), C121(H12A,H12B), C141(H14A,
 H14B), C161(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C29(H29), C43(H43), C46(H46), C49(H49), C63(H63),
 C66(H66), C69(H69), C123(H123), C126(H126), C129(H129), C143(H143), C146(H146),
  C149(H149), C163(H163), C166(H166), C169(H169)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C107(H10A,H10B,H10C), C108(H10G,H10H,H10I),
 C109(H10D,H10E,H10F), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F), C151(H15A,
 H15B,H15C), C152(H15D,H15E,H15F), C171(H17D,H17E,H17F), C172(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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
Ag1 Ag 0.38864(3) 0.90136(3) 0.06331(3) 0.04051(12) Uani 1 1 d . . . . .
Ag2 Ag 0.55565(3) 0.59817(3) 0.35114(3) 0.04427(13) Uani 1 1 d . . . . .
Ag3 Ag 0.43221(3) 0.52031(4) 0.13196(3) 0.04426(13) Uani 1 1 d . . . . .
N22 N 0.1595(3) 0.9134(4) 0.1926(3) 0.0413(12) Uani 1 1 d . . . . .
N24 N 0.2691(3) 0.9185(4) 0.1114(3) 0.0404(12) Uani 1 1 d . . . . .
N42 N 0.3242(3) 0.6256(4) 0.4790(3) 0.0429(13) Uani 1 1 d . . . . .
N44 N 0.4491(3) 0.6142(4) 0.4224(3) 0.0417(12) Uani 1 1 d . . . . .
N62 N 0.2104(3) 0.5324(4) 0.2738(3) 0.0417(13) Uani 1 1 d . . . . .
N64 N 0.3247(3) 0.5092(4) 0.2006(3) 0.0407(12) Uani 1 1 d . . . . .
N122 N 0.6244(3) 0.8792(3) -0.0570(3) 0.0346(11) Uani 1 1 d . . . . .
N124 N 0.4960(3) 0.9047(3) -0.0086(3) 0.0373(11) Uani 1 1 d . . . . .
N142 N 0.7835(3) 0.5897(3) 0.2188(3) 0.0359(11) Uani 1 1 d . . . . .
N144 N 0.6736(3) 0.5942(4) 0.2997(3) 0.0392(12) Uani 1 1 d . . . . .
N162 N 0.6617(3) 0.5051(4) 0.0020(3) 0.0385(12) Uani 1 1 d . . . . .
N164 N 0.5474(3) 0.4928(4) 0.0741(3) 0.0401(12) Uani 1 1 d . . . . .
C70 C 0.2385(4) 0.4430(5) 0.2904(3) 0.0394(14) Uani 1 1 d . . . . .
C50 C 0.3712(4) 0.6133(4) 0.5324(3) 0.0400(14) Uani 1 1 d . . . . .
C1 C 0.1249(3) 0.7322(4) 0.2871(3) 0.0373(14) Uani 1 1 d . . . . .
C2 C 0.1394(3) 0.7901(4) 0.3103(3) 0.0402(14) Uani 1 1 d . . . . .
C3 C 0.1778(4) 0.7594(5) 0.3755(4) 0.0422(15) Uani 1 1 d . . . . .
C4 C 0.1997(3) 0.6696(5) 0.4192(3) 0.0405(15) Uani 1 1 d . . . . .
C5 C 0.1865(3) 0.6128(4) 0.3969(3) 0.0366(13) Uani 1 1 d . . . . .
C6 C 0.1484(3) 0.6450(4) 0.3293(3) 0.0391(14) Uani 1 1 d . . . . .
C7 C 0.0876(4) 0.7709(5) 0.2117(4) 0.0511(17) Uani 1 1 d . . . . .
H7A H 0.0312 0.8004 0.2186 0.077 Uiso 1 1 calc GR . . . .
H7B H 0.0942 0.7254 0.1949 0.077 Uiso 1 1 calc GR . . . .
H7C H 0.1141 0.8112 0.1743 0.077 Uiso 1 1 calc GR . . . .
C8 C 0.1963(5) 0.8207(6) 0.3989(5) 0.0581(19) Uani 1 1 d . . . . .
H8A H 0.2007 0.8712 0.3550 0.087 Uiso 1 1 calc GR . . . .
H8B H 0.2464 0.7924 0.4219 0.087 Uiso 1 1 calc GR . . . .
H8C H 0.1538 0.8376 0.4347 0.087 Uiso 1 1 calc GR . . . .
C9 C 0.2121(4) 0.5153(5) 0.4434(4) 0.0551(19) Uani 1 1 d . . . . .
H9A H 0.1695 0.5009 0.4816 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.2598 0.4996 0.4672 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.2231 0.4843 0.4105 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.1105(4) 0.8866(5) 0.2647(4) 0.0530(18) Uani 1 1 d . . . . .
H21A H 0.0550 0.9027 0.2546 0.064 Uiso 1 1 calc R . . . .
H21B H 0.1115 0.9176 0.2949 0.064 Uiso 1 1 calc R . . . .
C23 C 0.2405(4) 0.8852(4) 0.1836(4) 0.0396(14) Uani 1 1 d . . . . .
H23 H 0.2728 0.8470 0.2229 0.048 Uiso 1 1 calc R . . . .
C25 C 0.2005(3) 0.9741(4) 0.0717(4) 0.0366(13) Uani 1 1 d . . . . .
C26 C 0.1926(4) 1.0236(4) -0.0049(4) 0.0426(14) Uani 1 1 d . . . . .
H26 H 0.2380 1.0249 -0.0397 0.051 Uiso 1 1 calc R . . . .
C27 C 0.1164(4) 1.0710(5) -0.0288(4) 0.0495(17) Uani 1 1 d . . . . .
C28 C 0.0468(4) 1.0689(5) 0.0246(5) 0.0520(18) Uani 1 1 d . . . . .
C29 C 0.0542(4) 1.0195(5) 0.1008(4) 0.0473(16) Uani 1 1 d . . . . .
H29 H 0.0091 1.0182 0.1359 0.057 Uiso 1 1 calc R . . . .
C30 C 0.1313(4) 0.9719(4) 0.1233(4) 0.0418(14) Uani 1 1 d . . . . .
C31 C 0.1067(5) 1.1240(5) -0.1126(4) 0.058(2) Uani 1 1 d . . . . .
H31A H 0.1589 1.1208 -0.1403 0.087 Uiso 1 1 calc GR . . . .
H31B H 0.0773 1.1833 -0.1195 0.087 Uiso 1 1 calc GR . . . .
H31C H 0.0776 1.1015 -0.1309 0.087 Uiso 1 1 calc GR . . . .
C32 C -0.0371(4) 1.1217(5) -0.0012(5) 0.062(2) Uani 1 1 d . . . . .
H32A H -0.0421 1.1823 -0.0208 0.093 Uiso 1 1 calc GR . . . .
H32B H -0.0768 1.1094 0.0411 0.093 Uiso 1 1 calc GR . . . .
H32C H -0.0455 1.1070 -0.0401 0.093 Uiso 1 1 calc GR . . . .
C41 C 0.2371(4) 0.6352(5) 0.4935(4) 0.0463(17) Uani 1 1 d . . . . .
H41A H 0.2105 0.6747 0.5199 0.056 Uiso 1 1 calc R . . . .
H41B H 0.2292 0.5795 0.5257 0.056 Uiso 1 1 calc R . . . .
C43 C 0.3736(4) 0.6244(4) 0.4159(3) 0.0391(14) Uani 1 1 d . . . . .
H43 H 0.3565 0.6301 0.3719 0.047 Uiso 1 1 calc R . . . .
C45 C 0.4480(4) 0.6087(4) 0.4956(3) 0.0407(14) Uani 1 1 d . . . . .
C46 C 0.5104(4) 0.5965(5) 0.5341(4) 0.0513(18) Uani 1 1 d . . . . .
H46 H 0.5628 0.5905 0.5108 0.062 Uiso 1 1 calc R . . . .
C47 C 0.4928(4) 0.5936(6) 0.6087(4) 0.056(2) Uani 1 1 d . . . . .
C48 C 0.4133(5) 0.5986(5) 0.6452(4) 0.0500(17) Uani 1 1 d . . . . .
C49 C 0.3509(4) 0.6099(5) 0.6070(4) 0.0450(15) Uani 1 1 d . . . . .
H49 H 0.2984 0.6149 0.6299 0.054 Uiso 1 1 calc R . . . .
C51 C 0.5594(5) 0.5786(7) 0.6529(5) 0.074(3) Uani 1 1 d . . . . .
H51A H 0.5506 0.6293 0.6630 0.112 Uiso 1 1 calc GR . . . .
H51B H 0.6104 0.5667 0.6237 0.112 Uiso 1 1 calc GR . . . .
H51C H 0.5595 0.5301 0.6999 0.112 Uiso 1 1 calc GR . . . .
C52 C 0.3957(5) 0.5945(6) 0.7260(4) 0.066(2) Uani 1 1 d . . . . .
H52A H 0.4047 0.6431 0.7282 0.099 Uiso 1 1 calc GR . . . .
H52B H 0.4307 0.5418 0.7580 0.099 Uiso 1 1 calc GR . . . .
H52C H 0.3405 0.5960 0.7432 0.099 Uiso 1 1 calc GR . . . .
C61 C 0.1342(3) 0.5801(5) 0.3059(4) 0.0420(15) Uani 1 1 d . . . . .
H61A H 0.1123 0.5395 0.3497 0.050 Uiso 1 1 calc R . . . .
H61B H 0.0951 0.6106 0.2684 0.050 Uiso 1 1 calc R . . . .
C63 C 0.2633(4) 0.5671(5) 0.2206(4) 0.0444(16) Uani 1 1 d . . . . .
H63 H 0.2574 0.6260 0.1998 0.053 Uiso 1 1 calc R . . . .
C65 C 0.3107(3) 0.4303(5) 0.2440(4) 0.0418(15) Uani 1 1 d . . . . .
C66 C 0.3568(4) 0.3453(5) 0.2512(4) 0.0516(18) Uani 1 1 d . . . . .
H66 H 0.4053 0.3354 0.2213 0.062 Uiso 1 1 calc R . . . .
C67 C 0.3310(5) 0.2770(5) 0.3021(4) 0.0520(18) Uani 1 1 d . . . . .
C68 C 0.2585(5) 0.2903(5) 0.3491(4) 0.0539(18) Uani 1 1 d . . . . .
C69 C 0.2119(4) 0.3742(5) 0.3434(4) 0.0486(16) Uani 1 1 d . . . . .
H69 H 0.1641 0.3839 0.3744 0.058 Uiso 1 1 calc R . . . .
C71 C 0.3822(5) 0.1856(6) 0.3084(5) 0.068(2) Uani 1 1 d . . . . .
H71A H 0.3977 0.1523 0.3592 0.101 Uiso 1 1 calc GR . . . .
H71B H 0.4297 0.1878 0.2734 0.101 Uiso 1 1 calc GR . . . .
H71C H 0.3517 0.1590 0.2966 0.101 Uiso 1 1 calc GR . . . .
C72 C 0.2329(6) 0.2134(6) 0.4066(5) 0.070(2) Uani 1 1 d . . . . .
H72A H 0.2218 0.1839 0.3807 0.106 Uiso 1 1 calc GR . . . .
H72B H 0.1852 0.2329 0.4369 0.106 Uiso 1 1 calc GR . . . .
H72C H 0.2755 0.1745 0.4387 0.106 Uiso 1 1 calc GR . . . .
C101 C 0.7720(3) 0.7049(4) 0.0438(3) 0.0334(12) Uani 1 1 d . . . . .
C102 C 0.7340(3) 0.7412(4) -0.0225(4) 0.0367(13) Uani 1 1 d . . . . .
C103 C 0.7168(3) 0.6886(4) -0.0502(3) 0.0374(13) Uani 1 1 d . . . . .
C104 C 0.7416(3) 0.5992(4) -0.0113(3) 0.0354(13) Uani 1 1 d . . . . .
C105 C 0.7794(3) 0.5614(4) 0.0579(4) 0.0377(13) Uani 1 1 d . . . . .
C106 C 0.7952(3) 0.6149(4) 0.0835(3) 0.0340(12) Uani 1 1 d . . . . .
C107 C 0.7887(4) 0.7626(5) 0.0737(4) 0.0447(15) Uani 1 1 d . . . . .
H10A H 0.8426 0.7660 0.0558 0.067 Uiso 1 1 calc GR . . . .
H10B H 0.7834 0.7386 0.1282 0.067 Uiso 1 1 calc GR . . . .
H10C H 0.7508 0.8195 0.0560 0.067 Uiso 1 1 calc GR . . . .
C108 C 0.6740(5) 0.7278(5) -0.1206(4) 0.0542(18) Uani 1 1 d . . . . .
H10G H 0.6417 0.7863 -0.1276 0.081 Uiso 1 1 calc GR . . . .
H10H H 0.6398 0.6947 -0.1156 0.081 Uiso 1 1 calc GR . . . .
H10I H 0.7129 0.7273 -0.1637 0.081 Uiso 1 1 calc GR . . . .
C109 C 0.8014(4) 0.4639(4) 0.0994(4) 0.0514(17) Uani 1 1 d . . . . .
H10D H 0.7601 0.4437 0.0960 0.077 Uiso 1 1 calc GR . . . .
H10E H 0.8062 0.4496 0.1518 0.077 Uiso 1 1 calc GR . . . .
H10F H 0.8519 0.4368 0.0767 0.077 Uiso 1 1 calc GR . . . .
C121 C 0.7111(3) 0.8369(4) -0.0671(4) 0.0389(14) Uani 1 1 d . . . . .
H12A H 0.7402 0.8624 -0.0513 0.047 Uiso 1 1 calc R . . . .
H12B H 0.7272 0.8472 -0.1205 0.047 Uiso 1 1 calc R . . . .
C123 C 0.5701(4) 0.8512(4) 0.0011(4) 0.0394(14) Uani 1 1 d . . . . .
H123 H 0.5837 0.8000 0.0431 0.047 Uiso 1 1 calc R . . . .
C125 C 0.5009(4) 0.9713(4) -0.0776(4) 0.0384(13) Uani 1 1 d . . . . .
C126 C 0.4422(4) 1.0452(5) -0.1160(4) 0.0498(17) Uani 1 1 d . . . . .
H126 H 0.3886 1.0550 -0.0959 0.060 Uiso 1 1 calc R . . . .
C127 C 0.4639(5) 1.1049(5) -0.1850(5) 0.0545(19) Uani 1 1 d . . . . .
C128 C 0.5455(5) 1.0876(4) -0.2167(4) 0.0494(17) Uani 1 1 d . . . . .
C129 C 0.6057(4) 1.0132(4) -0.1793(4) 0.0430(15) Uani 1 1 d . . . . .
H129 H 0.6591 1.0020 -0.2000 0.052 Uiso 1 1 calc R . . . .
C130 C 0.5814(4) 0.9565(4) -0.1093(4) 0.0363(13) Uani 1 1 d . . . . .
C131 C 0.4022(5) 1.1881(6) -0.2269(5) 0.072(3) Uani 1 1 d . . . . .
H13A H 0.4107 1.2360 -0.2227 0.109 Uiso 1 1 calc GR . . . .
H13B H 0.3489 1.1851 -0.2051 0.109 Uiso 1 1 calc GR . . . .
H13C H 0.4080 1.1960 -0.2794 0.109 Uiso 1 1 calc GR . . . .
C132 C 0.5697(5) 1.1512(6) -0.2907(5) 0.067(2) Uani 1 1 d . . . . .
H13D H 0.5666 1.2023 -0.2837 0.100 Uiso 1 1 calc GR . . . .
H13E H 0.5339 1.1664 -0.3276 0.100 Uiso 1 1 calc GR . . . .
H13F H 0.6240 1.1256 -0.3082 0.100 Uiso 1 1 calc GR . . . .
C141 C 0.8396(3) 0.5757(4) 0.1542(4) 0.0392(14) Uani 1 1 d . . . . .
H14A H 0.8650 0.5141 0.1660 0.047 Uiso 1 1 calc R . . . .
H14B H 0.8816 0.6020 0.1448 0.047 Uiso 1 1 calc R . . . .
C143 C 0.7093(4) 0.5788(4) 0.2388(4) 0.0391(14) Uani 1 1 d . . . . .
H143 H 0.6862 0.5619 0.2117 0.047 Uiso 1 1 calc R . . . .
C145 C 0.7260(3) 0.6205(4) 0.3224(4) 0.0390(14) Uani 1 1 d . . . . .
C146 C 0.7165(4) 0.6495(4) 0.3798(3) 0.0434(15) Uani 1 1 d . . . . .
H146 H 0.6700 0.6522 0.4133 0.052 Uiso 1 1 calc R . . . .
C147 C 0.7791(4) 0.6749(5) 0.3861(4) 0.0449(15) Uani 1 1 d . . . . .
C148 C 0.8495(4) 0.6713(5) 0.3348(4) 0.0485(17) Uani 1 1 d . . . . .
C149 C 0.8582(4) 0.6425(5) 0.2760(4) 0.0473(16) Uani 1 1 d . . . . .
H149 H 0.9038 0.6408 0.2413 0.057 Uiso 1 1 calc R . . . .
C150 C 0.7954(4) 0.6166(4) 0.2720(3) 0.0376(14) Uani 1 1 d . . . . .
C151 C 0.7713(5) 0.7063(6) 0.4491(4) 0.060(2) Uani 1 1 d . . . . .
H15A H 0.7198 0.7066 0.4777 0.090 Uiso 1 1 calc GR . . . .
H15B H 0.7757 0.7639 0.4275 0.090 Uiso 1 1 calc GR . . . .
H15C H 0.8134 0.6684 0.4819 0.090 Uiso 1 1 calc GR . . . .
C152 C 0.9166(5) 0.6988(7) 0.3433(5) 0.068(2) Uani 1 1 d . . . . .
H15D H 0.8966 0.7589 0.3367 0.102 Uiso 1 1 calc GR . . . .
H15E H 0.9607 0.6904 0.3057 0.102 Uiso 1 1 calc GR . . . .
H15F H 0.9349 0.6647 0.3930 0.102 Uiso 1 1 calc GR . . . .
C161 C 0.7294(4) 0.5386(5) -0.0410(4) 0.0438(15) Uani 1 1 d . . . . .
H16A H 0.7192 0.5695 -0.0941 0.053 Uiso 1 1 calc R . . . .
H16B H 0.7784 0.4904 -0.0377 0.053 Uiso 1 1 calc R . . . .
C163 C 0.5950(4) 0.5429(4) 0.0391(4) 0.0392(14) Uani 1 1 d . . . . .
H163 H 0.5838 0.5975 0.0400 0.047 Uiso 1 1 calc R . . . .
C165 C 0.5847(3) 0.4183(4) 0.0593(3) 0.0330(12) Uani 1 1 d . . . . .
C166 C 0.5624(4) 0.3441(5) 0.0806(4) 0.0450(15) Uani 1 1 d . . . . .
H166 H 0.5143 0.3391 0.1103 0.054 Uiso 1 1 calc R . . . .
C167 C 0.6132(4) 0.2775(5) 0.0568(4) 0.0450(15) Uani 1 1 d . . . . .
C168 C 0.6861(4) 0.2863(4) 0.0095(4) 0.0419(15) Uani 1 1 d . . . . .
C169 C 0.7097(4) 0.3587(4) -0.0111(3) 0.0369(13) Uani 1 1 d . . . . .
H169 H 0.7580 0.3639 -0.0403 0.044 Uiso 1 1 calc R . . . .
C170 C 0.6568(3) 0.4249(4) 0.0145(3) 0.0336(12) Uani 1 1 d . . . . .
C171 C 0.5894(5) 0.1978(6) 0.0780(6) 0.070(2) Uani 1 1 d . . . . .
H17D H 0.5788 0.1951 0.0332 0.106 Uiso 1 1 calc GR . . . .
H17E H 0.5416 0.1999 0.1129 0.106 Uiso 1 1 calc GR . . . .
H17F H 0.6324 0.1474 0.1015 0.106 Uiso 1 1 calc GR . . . .
C172 C 0.7391(4) 0.2147(5) -0.0174(5) 0.0516(17) Uani 1 1 d . . . . .
H17A H 0.7099 0.2072 -0.0484 0.077 Uiso 1 1 calc GR . . . .
H17B H 0.7547 0.1619 0.0256 0.077 Uiso 1 1 calc GR . . . .
H17C H 0.7864 0.2293 -0.0466 0.077 Uiso 1 1 calc GR . . . .
F212 F 0.2588(9) 1.0140(9) 0.3441(8) 0.104(3) Uani 0.5 1 d D U P . .
F213 F 0.1990(7) 1.0279(7) 0.2531(6) 0.082(2) Uani 0.5 1 d D U P . .
F214 F 0.1392(8) 1.0754(9) 0.3495(7) 0.102(3) Uani 0.5 1 d D U P . .
F215 F 0.2209(8) 1.1399(7) 0.2564(6) 0.085(2) Uani 0.5 1 d D U P . .
B211 B 0.1980(12) 1.0680(11) 0.2950(10) 0.089(2) Uani 0.5 1 d D U P . .
B221 B 0.0580(2) 0.6066(3) 0.1136(3) 0.117(2) Uani 1 1 d . U . . .
F222 F 0.1195(3) 0.6357(4) 0.1169(4) 0.121(2) Uani 1 1 d G U . . .
F223 F 0.0823(3) 0.5689(5) 0.0588(4) 0.143(2) Uani 1 1 d G U . . .
F224 F 0.0428(4) 0.5450(4) 0.1846(3) 0.152(2) Uani 1 1 d G U . . .
F225 F -0.0124(2) 0.6767(4) 0.0939(4) 0.126(2) Uani 1 1 d G U . . .
B201 B 0.4635(6) 0.6777(5) 0.1763(5) 0.0506(17) Uani 1 1 d . U . . .
F202 F 0.5145(11) 0.6044(10) 0.2135(10) 0.072(4) Uani 0.349(11) 1 d . U P A 1
F203 F 0.4520(13) 0.669(2) 0.1142(15) 0.062(5) Uani 0.349(11) 1 d . U P A 1
F204 F 0.4869(12) 0.7470(13) 0.1573(12) 0.071(5) Uani 0.349(11) 1 d . U P A 1
F205 F 0.3868(11) 0.6887(13) 0.2265(10) 0.095(6) Uani 0.349(11) 1 d . U P A 1
F207 F 0.5503(6) 0.6555(8) 0.1462(7) 0.114(4) Uani 0.651(11) 1 d . U P A 2
F208 F 0.4652(7) 0.6151(7) 0.2438(5) 0.093(3) Uani 0.651(11) 1 d . U P A 2
F209 F 0.4238(8) 0.6802(13) 0.1261(9) 0.088(4) Uani 0.651(11) 1 d . U P A 2
F210 F 0.4462(8) 0.7558(7) 0.1783(7) 0.092(4) Uani 0.651(11) 1 d . 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
Ag1 N24 2.092(5) . ?
Ag1 N124 2.103(5) . ?
Ag2 N44 2.086(5) . ?
Ag2 N144 2.104(5) . ?
Ag3 N64 2.096(5) . ?
Ag3 N164 2.099(5) . ?
N22 C21 1.464(9) . ?
N22 C23 1.343(8) . ?
N22 C30 1.384(8) . ?
N24 C23 1.335(8) . ?
N24 C25 1.410(8) . ?
N42 C50 1.384(7) . ?
N42 C41 1.475(7) . ?
N42 C43 1.344(8) . ?
N44 C43 1.323(8) . ?
N44 C45 1.385(8) . ?
N62 C70 1.401(9) . ?
N62 C61 1.477(8) . ?
N62 C63 1.336(8) . ?
N64 C63 1.319(8) . ?
N64 C65 1.387(9) . ?
N122 C121 1.463(7) . ?
N122 C123 1.358(8) . ?
N122 C130 1.392(8) . ?
N124 C123 1.320(8) . ?
N124 C125 1.381(8) . ?
N142 C141 1.469(8) . ?
N142 C143 1.355(8) . ?
N142 C150 1.399(8) . ?
N144 C143 1.303(8) . ?
N144 C145 1.409(8) . ?
N162 C161 1.470(8) . ?
N162 C163 1.351(8) . ?
N162 C170 1.382(8) . ?
N164 C163 1.329(8) . ?
N164 C165 1.373(8) . ?
C70 C65 1.398(9) . ?
C70 C69 1.393(10) . ?
C50 C45 1.384(9) . ?
C50 C49 1.398(9) . ?
C1 C2 1.411(10) . ?
C1 C6 1.373(9) . ?
C1 C7 1.532(8) . ?
C2 C3 1.390(9) . ?
C2 C21 1.517(10) . ?
C3 C4 1.414(10) . ?
C3 C8 1.511(10) . ?
C4 C5 1.370(10) . ?
C4 C41 1.524(8) . ?
C5 C6 1.423(8) . ?
C5 C9 1.531(10) . ?
C6 C61 1.530(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23 0.9300 . ?
C25 C26 1.388(9) . ?
C25 C30 1.404(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(9) . ?
C27 C28 1.427(11) . ?
C27 C31 1.519(10) . ?
C28 C29 1.380(11) . ?
C28 C32 1.519(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 H43 0.9300 . ?
C45 C46 1.390(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.399(10) . ?
C47 C48 1.423(11) . ?
C47 C51 1.510(9) . ?
C48 C49 1.393(9) . ?
C48 C52 1.510(10) . ?
C49 H49 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C63 H63 0.9300 . ?
C65 C66 1.401(10) . ?
C66 H66 0.9300 . ?
C66 C67 1.367(11) . ?
C67 C68 1.409(11) . ?
C67 C71 1.521(11) . ?
C68 C69 1.394(11) . ?
C68 C72 1.510(12) . ?
C69 H69 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C101 C102 1.390(9) . ?
C101 C106 1.403(9) . ?
C101 C107 1.520(9) . ?
C102 C103 1.411(9) . ?
C102 C121 1.499(8) . ?
C103 C104 1.395(9) . ?
C103 C108 1.500(9) . ?
C104 C105 1.434(9) . ?
C104 C161 1.524(9) . ?
C105 C106 1.385(9) . ?
C105 C109 1.517(9) . ?
C106 C141 1.519(8) . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C108 H10G 0.9600 . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C109 H10D 0.9600 . ?
C109 H10E 0.9600 . ?
C109 H10F 0.9600 . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C123 H123 0.9300 . ?
C125 C126 1.387(9) . ?
C125 C130 1.404(9) . ?
C126 H126 0.9300 . ?
C126 C127 1.397(11) . ?
C127 C128 1.421(11) . ?
C127 C131 1.513(9) . ?
C128 C129 1.399(9) . ?
C128 C132 1.500(10) . ?
C129 H129 0.9300 . ?
C129 C130 1.400(9) . ?
C131 H13A 0.9600 . ?
C131 H13B 0.9600 . ?
C131 H13C 0.9600 . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C132 H13F 0.9600 . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C143 H143 0.9300 . ?
C145 C146 1.375(9) . ?
C145 C150 1.393(8) . ?
C146 H146 0.9300 . ?
C146 C147 1.398(10) . ?
C147 C148 1.415(10) . ?
C147 C151 1.515(10) . ?
C148 C149 1.401(10) . ?
C148 C152 1.518(10) . ?
C149 H149 0.9300 . ?
C149 C150 1.390(9) . ?
C151 H15A 0.9600 . ?
C151 H15B 0.9600 . ?
C151 H15C 0.9600 . ?
C152 H15D 0.9600 . ?
C152 H15E 0.9600 . ?
C152 H15F 0.9600 . ?
C161 H16A 0.9700 . ?
C161 H16B 0.9700 . ?
C163 H163 0.9300 . ?
C165 C166 1.392(9) . ?
C165 C170 1.394(8) . ?
C166 H166 0.9300 . ?
C166 C167 1.393(10) . ?
C167 C168 1.431(9) . ?
C167 C171 1.500(10) . ?
C168 C169 1.377(9) . ?
C168 C172 1.504(9) . ?
C169 H169 0.9300 . ?
C169 C170 1.417(8) . ?
C171 H17D 0.9600 . ?
C171 H17E 0.9600 . ?
C171 H17F 0.9600 . ?
C172 H17A 0.9600 . ?
C172 H17B 0.9600 . ?
C172 H17C 0.9600 . ?
F212 B211 1.403(17) . ?
F213 B211 1.290(15) . ?
F214 B211 1.324(16) . ?
F215 B211 1.347(15) . ?
B221 F222 1.4018 . ?
B221 F223 1.4029 . ?
B221 F224 1.4021 . ?
B221 F225 1.4027 . ?
B201 F202 1.306(16) . ?
B201 F203 1.35(2) . ?
B201 F204 1.33(2) . ?
B201 F205 1.491(18) . ?
B201 F207 1.494(14) . ?
B201 F208 1.319(12) . ?
B201 F209 1.315(16) . ?
B201 F210 1.332(13) . ?

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
N24 Ag1 N124 166.5(2) . . ?
N44 Ag2 N144 163.1(2) . . ?
N64 Ag3 N164 163.5(2) . . ?
C23 N22 C21 124.9(5) . . ?
C23 N22 C30 108.6(5) . . ?
C30 N22 C21 126.5(5) . . ?
C23 N24 Ag1 129.5(4) . . ?
C23 N24 C25 105.3(5) . . ?
C25 N24 Ag1 125.0(4) . . ?
C50 N42 C41 124.2(5) . . ?
C43 N42 C50 106.7(5) . . ?
C43 N42 C41 129.1(5) . . ?
C43 N44 Ag2 133.2(5) . . ?
C43 N44 C45 104.5(5) . . ?
C45 N44 Ag2 122.2(4) . . ?
C70 N62 C61 126.4(6) . . ?
C63 N62 C70 107.3(6) . . ?
C63 N62 C61 126.3(6) . . ?
C63 N64 Ag3 131.1(5) . . ?
C63 N64 C65 105.4(5) . . ?
C65 N64 Ag3 123.0(4) . . ?
C123 N122 C121 128.4(5) . . ?
C123 N122 C130 106.9(5) . . ?
C130 N122 C121 124.7(5) . . ?
C123 N124 Ag1 130.5(5) . . ?
C123 N124 C125 106.0(5) . . ?
C125 N124 Ag1 123.4(4) . . ?
C143 N142 C141 126.5(5) . . ?
C143 N142 C150 106.2(5) . . ?
C150 N142 C141 127.3(5) . . ?
C143 N144 Ag2 129.7(4) . . ?
C143 N144 C145 106.6(5) . . ?
C145 N144 Ag2 123.2(4) . . ?
C163 N162 C161 128.2(6) . . ?
C163 N162 C170 106.6(5) . . ?
C170 N162 C161 125.1(5) . . ?
C163 N164 Ag3 129.4(5) . . ?
C163 N164 C165 106.3(5) . . ?
C165 N164 Ag3 124.0(4) . . ?
C65 C70 N62 104.7(6) . . ?
C69 C70 N62 133.2(6) . . ?
C69 C70 C65 122.0(7) . . ?
N42 C50 C45 105.5(5) . . ?
N42 C50 C49 131.0(6) . . ?
C45 C50 C49 123.5(6) . . ?
C2 C1 C7 117.0(6) . . ?
C6 C1 C2 119.9(5) . . ?
C6 C1 C7 123.0(6) . . ?
C1 C2 C21 119.5(6) . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 C21 120.0(7) . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 C8 120.7(7) . . ?
C4 C3 C8 120.6(6) . . ?
C3 C4 C41 119.7(6) . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 C41 119.1(6) . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 C9 121.1(6) . . ?
C6 C5 C9 119.5(6) . . ?
C1 C6 C5 120.2(6) . . ?
C1 C6 C61 121.5(5) . . ?
C5 C6 C61 118.2(6) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N22 C21 C2 113.1(6) . . ?
N22 C21 H21A 109.0 . . ?
N22 C21 H21B 109.0 . . ?
C2 C21 H21A 109.0 . . ?
C2 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N22 C23 H23 124.0 . . ?
N24 C23 N22 112.0(5) . . ?
N24 C23 H23 124.0 . . ?
C26 C25 N24 131.5(6) . . ?
C26 C25 C30 119.7(6) . . ?
C30 C25 N24 108.8(6) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(7) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 120.4(7) . . ?
C26 C27 C31 119.7(7) . . ?
C28 C27 C31 119.9(6) . . ?
C27 C28 C32 120.6(7) . . ?
C29 C28 C27 120.8(6) . . ?
C29 C28 C32 118.6(7) . . ?
C28 C29 H29 121.1 . . ?
C28 C29 C30 117.8(7) . . ?
C30 C29 H29 121.1 . . ?
N22 C30 C25 105.2(5) . . ?
N22 C30 C29 132.6(7) . . ?
C29 C30 C25 122.2(6) . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N42 C41 C4 110.7(5) . . ?
N42 C41 H41A 109.5 . . ?
N42 C41 H41B 109.5 . . ?
C4 C41 H41A 109.5 . . ?
C4 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N42 C43 H43 123.4 . . ?
N44 C43 N42 113.3(5) . . ?
N44 C43 H43 123.4 . . ?
N44 C45 C46 130.0(6) . . ?
C50 C45 N44 110.0(5) . . ?
C50 C45 C46 119.9(6) . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.6(6) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 C48 120.4(6) . . ?
C46 C47 C51 120.0(7) . . ?
C48 C47 C51 119.5(7) . . ?
C47 C48 C52 119.5(7) . . ?
C49 C48 C47 121.1(7) . . ?
C49 C48 C52 119.3(7) . . ?
C50 C49 H49 121.8 . . ?
C48 C49 C50 116.4(6) . . ?
C48 C49 H49 121.8 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N62 C61 C6 110.6(5) . . ?
N62 C61 H61A 109.5 . . ?
N62 C61 H61B 109.5 . . ?
C6 C61 H61A 109.5 . . ?
C6 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
N62 C63 H63 123.4 . . ?
N64 C63 N62 113.1(7) . . ?
N64 C63 H63 123.4 . . ?
N64 C65 C70 109.5(6) . . ?
N64 C65 C66 131.9(6) . . ?
C70 C65 C66 118.5(7) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.4(7) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C68 120.8(7) . . ?
C66 C67 C71 119.2(7) . . ?
C68 C67 C71 120.0(8) . . ?
C67 C68 C72 119.6(7) . . ?
C69 C68 C67 119.9(8) . . ?
C69 C68 C72 120.5(7) . . ?
C70 C69 C68 118.5(7) . . ?
C70 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C102 C101 C106 120.4(6) . . ?
C102 C101 C107 120.1(6) . . ?
C106 C101 C107 119.5(6) . . ?
C101 C102 C103 120.7(6) . . ?
C101 C102 C121 121.2(6) . . ?
C103 C102 C121 118.1(6) . . ?
C102 C103 C108 120.9(6) . . ?
C104 C103 C102 118.6(6) . . ?
C104 C103 C108 120.5(6) . . ?
C103 C104 C105 121.0(6) . . ?
C103 C104 C161 121.0(6) . . ?
C105 C104 C161 118.0(6) . . ?
C104 C105 C109 118.4(6) . . ?
C106 C105 C104 118.8(6) . . ?
C106 C105 C109 122.8(6) . . ?
C101 C106 C141 119.9(6) . . ?
C105 C106 C101 120.4(6) . . ?
C105 C106 C141 119.7(6) . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C103 C108 H10G 109.5 . . ?
C103 C108 H10H 109.5 . . ?
C103 C108 H10I 109.5 . . ?
H10G C108 H10H 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C105 C109 H10D 109.5 . . ?
C105 C109 H10E 109.5 . . ?
C105 C109 H10F 109.5 . . ?
H10D C109 H10E 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
N122 C121 C102 112.2(5) . . ?
N122 C121 H12A 109.2 . . ?
N122 C121 H12B 109.2 . . ?
C102 C121 H12A 109.2 . . ?
C102 C121 H12B 109.2 . . ?
H12A C121 H12B 107.9 . . ?
N122 C123 H123 123.7 . . ?
N124 C123 N122 112.5(6) . . ?
N124 C123 H123 123.7 . . ?
N124 C125 C126 131.2(6) . . ?
N124 C125 C130 109.3(5) . . ?
C126 C125 C130 119.5(6) . . ?
C125 C126 H126 120.1 . . ?
C125 C126 C127 119.7(7) . . ?
C127 C126 H126 120.1 . . ?
C126 C127 C128 119.6(6) . . ?
C126 C127 C131 121.3(7) . . ?
C128 C127 C131 119.1(8) . . ?
C127 C128 C132 120.2(7) . . ?
C129 C128 C127 121.7(7) . . ?
C129 C128 C132 118.1(7) . . ?
C128 C129 H129 121.7 . . ?
C128 C129 C130 116.6(6) . . ?
C130 C129 H129 121.7 . . ?
N122 C130 C125 105.3(5) . . ?
N122 C130 C129 132.0(6) . . ?
C129 C130 C125 122.8(6) . . ?
C127 C131 H13A 109.5 . . ?
C127 C131 H13B 109.5 . . ?
C127 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C128 C132 H13D 109.5 . . ?
C128 C132 H13E 109.5 . . ?
C128 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
N142 C141 C106 110.5(5) . . ?
N142 C141 H14A 109.5 . . ?
N142 C141 H14B 109.5 . . ?
C106 C141 H14A 109.5 . . ?
C106 C141 H14B 109.5 . . ?
H14A C141 H14B 108.1 . . ?
N142 C143 H143 123.5 . . ?
N144 C143 N142 113.0(6) . . ?
N144 C143 H143 123.5 . . ?
C146 C145 N144 131.1(6) . . ?
C146 C145 C150 121.4(6) . . ?
C150 C145 N144 107.5(6) . . ?
C145 C146 H146 121.1 . . ?
C145 C146 C147 117.8(6) . . ?
C147 C146 H146 121.1 . . ?
C146 C147 C148 121.0(7) . . ?
C146 C147 C151 119.3(6) . . ?
C148 C147 C151 119.7(7) . . ?
C147 C148 C152 119.8(7) . . ?
C149 C148 C147 120.8(6) . . ?
C149 C148 C152 119.4(6) . . ?
C148 C149 H149 121.6 . . ?
C150 C149 C148 116.7(6) . . ?
C150 C149 H149 121.6 . . ?
C145 C150 N142 106.6(5) . . ?
C149 C150 N142 130.8(6) . . ?
C149 C150 C145 122.4(6) . . ?
C147 C151 H15A 109.5 . . ?
C147 C151 H15B 109.5 . . ?
C147 C151 H15C 109.5 . . ?
H15A C151 H15B 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C148 C152 H15D 109.5 . . ?
C148 C152 H15E 109.5 . . ?
C148 C152 H15F 109.5 . . ?
H15D C152 H15E 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
N162 C161 C104 111.9(5) . . ?
N162 C161 H16A 109.2 . . ?
N162 C161 H16B 109.2 . . ?
C104 C161 H16A 109.2 . . ?
C104 C161 H16B 109.2 . . ?
H16A C161 H16B 107.9 . . ?
N162 C163 H163 124.0 . . ?
N164 C163 N162 112.1(6) . . ?
N164 C163 H163 124.0 . . ?
N164 C165 C166 131.7(6) . . ?
N164 C165 C170 108.6(5) . . ?
C166 C165 C170 119.7(6) . . ?
C165 C166 H166 120.5 . . ?
C165 C166 C167 119.0(6) . . ?
C167 C166 H166 120.5 . . ?
C166 C167 C168 120.4(6) . . ?
C166 C167 C171 119.7(7) . . ?
C168 C167 C171 119.9(7) . . ?
C167 C168 C172 119.6(7) . . ?
C169 C168 C167 121.3(6) . . ?
C169 C168 C172 119.1(6) . . ?
C168 C169 H169 121.6 . . ?
C168 C169 C170 116.8(6) . . ?
C170 C169 H169 121.6 . . ?
N162 C170 C165 106.4(5) . . ?
N162 C170 C169 130.8(6) . . ?
C165 C170 C169 122.8(6) . . ?
C167 C171 H17D 109.5 . . ?
C167 C171 H17E 109.5 . . ?
C167 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C168 C172 H17A 109.5 . . ?
C168 C172 H17B 109.5 . . ?
C168 C172 H17C 109.5 . . ?
H17A C172 H17B 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
F213 B211 F212 106.9(15) . . ?
F213 B211 F214 120.8(15) . . ?
F213 B211 F215 113.5(13) . . ?
F214 B211 F212 95.3(14) . . ?
F214 B211 F215 113.6(14) . . ?
F215 B211 F212 102.9(15) . . ?
F222 B221 F223 109.4 . . ?
F222 B221 F224 109.5 . . ?
F222 B221 F225 109.5 . . ?
F224 B221 F223 109.5 . . ?
F224 B221 F225 109.5 . . ?
F225 B221 F223 109.4 . . ?
F202 B201 F203 106.1(16) . . ?
F202 B201 F204 114.6(15) . . ?
F202 B201 F205 107.3(13) . . ?
F203 B201 F205 110.3(13) . . ?
F204 B201 F203 111.1(18) . . ?
F204 B201 F205 107.3(12) . . ?
F208 B201 F207 101.6(9) . . ?
F208 B201 F210 114.0(10) . . ?
F209 B201 F207 105.3(10) . . ?
F209 B201 F208 117.7(13) . . ?
F209 B201 F210 111.4(11) . . ?
F210 B201 F207 105.0(10) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.054 0.005 0.490 1832 594 ' '

_platon_squeeze_void_probe_radius 1.20

_ins_header                      
;
TITL OHI-099_3_numabs in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  17.878765  17.887841  19.521923  65.0032  76.5791  68.5231
ZERR    3.00   0.001180   0.001255   0.001199   0.0068   0.0055   0.0066
LATT  1
SFAC C H B N F Ag
UNIT 234.00 252.00 9.00 36.00 36.00 9.00
TREF
HKLF 4
END
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# 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-Ag-1_OTf
_database_code_depnum_ccdc_archive 'CCDC 2126431'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2019-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Ag3 N12, 3(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C49 H54 Ag3 F9 N14 O9 S3'
_chemical_formula_weight         1573.85
_chemical_melting_point          ?
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'
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'
S S 0.3331 0.5567 '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                   10.0952(3)
_cell_length_b                   13.0031(4)
_cell_length_c                   23.6956(8)
_cell_angle_alpha                98.866(3)
_cell_angle_beta                 94.235(3)
_cell_angle_gamma                98.103(3)
_cell_volume                     3028.09(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10322
_cell_measurement_temperature    119.96(12)
_cell_measurement_theta_max      76.3130
_cell_measurement_theta_min      3.4380
_shelx_estimated_absorpt_T_max   0.595
_shelx_estimated_absorpt_T_min   0.295
_exptl_absorpt_coefficient_mu    9.484
_exptl_absorpt_correction_T_max  0.54470
_exptl_absorpt_correction_T_min  0.50421
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 5 -10 0.0509
-4 -5 10 0.0509
0 6 8 0.0476
0 -6 -8 0.0476
2 -8 0 0.0336
6 -1 -6 0.0689
-6 -3 6 0.0338
0 2 -15 0.0493
1 0 15 0.0705
-1 8 -4 0.0269
-2 7 5 0.0187
3 2 11 0.0777
3 -6 -8 0.0411
2 7 -1 0.0498

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.061
_exptl_crystal_size_rad          0.049
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
4.0000 5.0000 -9.9996 0.5236 0.0996 0.8987
-4.0000 -5.0000 9.9996 -0.5236 -0.0996 -0.8987
-0.0000 6.0000 8.0002 -0.7180 -0.1817 0.6245
0.0000 -6.0000 -8.0002 0.7180 0.1817 -0.6245
2.0000 -8.0000 -0.0002 0.5435 -0.4236 -0.6861
6.0000 -1.0000 -5.9998 0.7594 -0.4401 0.4177
-6.0000 -3.0000 5.9996 -0.5543 0.3391 -0.8460
0.0000 2.0000 -14.9999 0.6670 0.6753 0.2478
1.0000 -0.0000 15.0000 -0.7028 -0.7356 0.0515
-1.0000 8.0000 -3.9997 -0.2716 0.4794 0.7803
-2.0000 7.0000 5.0002 -0.7488 0.1901 0.5678
3.0000 2.0000 11.0002 -0.4667 -0.7400 0.4451
3.0000 -6.0000 -8.0001 0.9181 -0.1507 -0.3688
2.0000 7.0000 -0.9996 -0.1741 -0.0031 0.9222

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21209
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.617
_diffrn_reflns_theta_min         1.896
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.96(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  38.00   1.00   10.00    --  -41.65  19.00   0.00   92
  2  ω   -116.00 -21.00   1.00   10.00    --  -41.65 -37.00-180.00   95
  3  ω    -66.00  27.00   1.00   10.00    --  -41.65  57.00  90.00   93
  4  ω     49.00  92.00   1.00   10.00    --   41.65-139.00   9.00   43
  5  ω     30.00  86.00   1.00   10.00    --   41.65-130.00-176.00   56
  6  ω     40.00 129.00   1.00   40.00    --  112.00 -61.00 -60.00   89
  7  ω     75.00 151.00   1.00   40.00    --  112.00 178.00 -30.00   76
  8  ω     98.00 178.00   1.00   40.00    --  112.00  45.00   0.00   80
  9  ω     86.00 175.00   1.00   40.00    --  112.00  30.00  60.00   89
 10  ω     39.00 116.00   1.00   40.00    --  112.00-111.00 -60.00   77
 11  ω     73.00 150.00   1.00   40.00    --  112.00 178.00 -90.00   77
 12  ω     40.00 138.00   1.00   40.00    --  112.00 -45.00  30.00   98
 13  ω    101.00 178.00   1.00   40.00    --  112.00  30.00 120.00   77
 14  ω    118.00 178.00   1.00   40.00    --  112.00 111.00  60.00   60
 15  ω     63.00 109.00   1.00   40.00    --  112.00 -94.00  60.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0667205000
_diffrn_orient_matrix_UB_12      -0.0512606000
_diffrn_orient_matrix_UB_13      -0.0513000000
_diffrn_orient_matrix_UB_21      -0.1107919000
_diffrn_orient_matrix_UB_22      0.0252575000
_diffrn_orient_matrix_UB_23      -0.0416507000
_diffrn_orient_matrix_UB_31      0.0852194000
_diffrn_orient_matrix_UB_32      0.1070732000
_diffrn_orient_matrix_UB_33      -0.0022447000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                10176
_reflns_number_total             12306
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.457
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12306
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.048
_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)+(0.0698P)²+8.9603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          ?
_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. Rigid body (RIGU) restrains
 S241, F246, F247, F248, O242, O243, O244, C245
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S231, F236, F237, F238, O232, O233, O234, C235
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Sof(S241)=Sof(F246)=Sof(F247)=Sof(F248)=Sof(O242)=Sof(O243)=Sof(O244)=
 Sof(C245)=1-FVAR(1)
 Sof(S231)=Sof(F236)=Sof(F237)=Sof(F238)=Sof(O232)=Sof(O233)=Sof(O234)=
 Sof(C235)=FVAR(1)
4.a Free rotating group:
 S231(F236,F237,F238,O232,O233,O234,C235), S241(F246,F247,F248,O242,O243,O244,
 C245)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B), C111(H11C,H11D), C117(H11E,
 H11F), C123(H12A,H12B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C16(H16), C23(H23), C25(H25), C26(H26), C33(H33),
 C35(H35), C36(H36), C113(H113), C115(H115), C116(H116), C119(H119), C121(H121),
  C122(H122), C125(H125), C127(H127), C128(H128)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C107(H10A,H10B,H10C),
 C108(H10D,H10E,H10F), C109(H10G,H10H,H10I), C253(H25A,H25B,H25C), C263(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_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
Ag1 Ag -0.58650(4) 0.13011(3) -0.17064(2) 0.04210(12) Uani 1 1 d . . . . .
Ag2 Ag 0.24011(5) 0.49593(4) 0.25906(2) 0.05467(14) Uani 1 1 d . . . . .
Ag3 Ag 1.07191(5) 0.83642(6) 0.67190(2) 0.06549(17) Uani 1 1 d . . . . .
S211 S -0.71601(18) 0.24978(13) -0.04083(8) 0.0590(4) Uani 1 1 d . . . . .
S221 S 0.14375(13) 0.21723(13) 0.20161(6) 0.0459(3) Uani 1 1 d . . . . .
S231 S 1.2855(3) 0.7993(3) 0.53235(12) 0.0593(11) Uani 0.509(5) 1 d . U P A 1
F236 F 1.3631(7) 0.8352(7) 0.4315(2) 0.109(3) Uani 0.509(5) 1 d G U P A 1
F237 F 1.1798(7) 0.8930(5) 0.4516(2) 0.097(3) Uani 0.509(5) 1 d G U P A 1
F238 F 1.1786(7) 0.7270(5) 0.42525(18) 0.096(3) Uani 0.509(5) 1 d G U P A 1
O232 O 1.3617(6) 0.9006(4) 0.5574(2) 0.085(3) Uani 0.509(5) 1 d G U P A 1
O233 O 1.3603(6) 0.7119(4) 0.5274(2) 0.072(2) Uani 0.509(5) 1 d G U P A 1
O234 O 1.1521(4) 0.7777(6) 0.5504(2) 0.096(3) Uani 0.509(5) 1 d G U P A 1
C235 C 1.2500(5) 0.8143(4) 0.45656(13) 0.082(3) Uani 0.509(5) 1 d G U P A 1
S241 S 1.2558(5) 0.7895(4) 0.5090(2) 0.0906(17) Uani 0.491(5) 1 d . U P A 2
F246 F 1.2960(10) 0.5965(5) 0.4661(4) 0.107(3) Uani 0.491(5) 1 d G U P A 2
F247 F 1.3655(9) 0.7141(8) 0.4159(3) 0.122(4) Uani 0.491(5) 1 d G U P A 2
F248 F 1.1538(9) 0.6584(7) 0.4135(3) 0.133(4) Uani 0.491(5) 1 d G U P A 2
O242 O 1.3877(6) 0.8048(7) 0.5400(3) 0.108(4) Uani 0.491(5) 1 d G U P A 2
O243 O 1.2262(10) 0.8751(5) 0.4803(4) 0.129(4) Uani 0.491(5) 1 d G U P A 2
O244 O 1.1472(7) 0.7414(7) 0.5374(3) 0.120(4) Uani 0.491(5) 1 d G U P A 2
C245 C 1.2684(7) 0.6846(5) 0.4482(2) 0.107(3) Uani 0.491(5) 1 d G U P A 2
F216 F -0.6796(7) 0.4451(4) 0.0119(2) 0.0931(18) Uani 1 1 d . . . . .
F217 F -0.6660(5) 0.3317(4) 0.0688(2) 0.0766(12) Uani 1 1 d . . . . .
F218 F -0.5075(5) 0.3702(5) 0.0170(3) 0.0959(18) Uani 1 1 d . . . . .
F226 F 0.1964(4) 0.1309(3) 0.10014(15) 0.0567(9) Uani 1 1 d . . . . .
F227 F -0.0120(4) 0.0977(4) 0.11597(18) 0.0700(13) Uani 1 1 d . . . . .
F228 F 0.0695(4) 0.2514(3) 0.09957(17) 0.0594(10) Uani 1 1 d . . . . .
O212 O -0.6667(8) 0.1601(5) -0.0238(4) 0.104(2) Uani 1 1 d . . . . .
O213 O -0.6588(6) 0.2837(4) -0.0902(2) 0.0690(14) Uani 1 1 d . . . . .
O214 O -0.8557(6) 0.2534(6) -0.0412(3) 0.087(2) Uani 1 1 d . . . . .
O222 O 0.1724(5) 0.1246(4) 0.22250(18) 0.0584(12) Uani 1 1 d . . . . .
O223 O 0.2584(4) 0.2974(4) 0.2024(2) 0.0566(11) Uani 1 1 d . . . . .
O224 O 0.0266(5) 0.2573(5) 0.2210(2) 0.0738(15) Uani 1 1 d . . . . .
N12 N 0.9241(5) 0.8413(4) 0.28203(18) 0.0442(11) Uani 1 1 d . . . . .
N14 N 0.7722(5) 0.8755(4) 0.21946(19) 0.0454(11) Uani 1 1 d . . . . .
N22 N 0.7550(5) 0.8552(5) 0.54793(19) 0.0468(12) Uani 1 1 d . . . . .
N24 N 0.8948(5) 0.8500(5) 0.62209(19) 0.0465(12) Uani 1 1 d . . . . .
N32 N 0.5757(7) 0.4520(5) 0.3653(2) 0.0571(13) Uani 1 1 d . . . . .
N34 N 0.3827(7) 0.4573(5) 0.3172(2) 0.0611(15) Uani 1 1 d . . . . .
N112 N -0.0801(5) 0.5492(4) 0.1488(2) 0.0482(11) Uani 1 1 d . . . . .
N114 N 0.1023(5) 0.5507(4) 0.2046(2) 0.0449(11) Uani 1 1 d . . . . .
N118 N -0.2363(4) 0.1472(4) -0.05676(18) 0.0360(9) Uani 1 1 d . . . . .
N120 N -0.3966(4) 0.1277(3) -0.12687(17) 0.0340(9) Uani 1 1 d . . . . .
N124 N -0.4117(5) 0.1679(5) 0.21263(19) 0.0463(12) Uani 1 1 d . . . . .
N126 N -0.2610(5) 0.1595(6) 0.2821(2) 0.0605(16) Uani 1 1 d . . . . .
N251 N -0.4998(6) 0.6683(5) 0.2321(3) 0.0589(14) Uani 1 1 d . . . . .
N261 N 1.3066(6) 0.8737(6) 0.2915(2) 0.0632(16) Uani 1 1 d . . . . .
C1 C 0.8444(6) 0.6392(6) 0.3571(3) 0.0531(16) Uani 1 1 d . . . . .
C2 C 0.7620(6) 0.5986(6) 0.3960(3) 0.0557(17) Uani 1 1 d . . . . .
C3 C 0.7180(6) 0.6668(7) 0.4403(3) 0.0573(18) Uani 1 1 d . . . . .
C4 C 0.7561(6) 0.7765(7) 0.4455(2) 0.0556(18) Uani 1 1 d . . . . .
C5 C 0.8466(6) 0.8176(6) 0.4095(2) 0.0539(16) Uani 1 1 d . . . . .
C6 C 0.8892(5) 0.7480(6) 0.3654(2) 0.0523(17) Uani 1 1 d . . . . .
C7 C 0.8816(8) 0.5686(7) 0.3063(3) 0.0640(18) Uani 1 1 d . . . . .
H7A H 0.9664 0.5471 0.3159 0.096 Uiso 1 1 calc GR . . . .
H7B H 0.8885 0.6061 0.2745 0.096 Uiso 1 1 calc GR . . . .
H7C H 0.8137 0.5076 0.2961 0.096 Uiso 1 1 calc GR . . . .
C8 C 0.6275(8) 0.6224(8) 0.4819(3) 0.076(3) Uani 1 1 d . . . . .
H8A H 0.5487 0.6560 0.4829 0.115 Uiso 1 1 calc GR . . . .
H8B H 0.6750 0.6353 0.5195 0.115 Uiso 1 1 calc GR . . . .
H8C H 0.6016 0.5479 0.4696 0.115 Uiso 1 1 calc GR . . . .
C9 C 0.8953(8) 0.9343(7) 0.4173(3) 0.069(2) Uani 1 1 d . . . . .
H9A H 0.8313 0.9675 0.3974 0.103 Uiso 1 1 calc GR . . . .
H9B H 0.9806 0.9465 0.4020 0.103 Uiso 1 1 calc GR . . . .
H9C H 0.9051 0.9634 0.4574 0.103 Uiso 1 1 calc GR . . . .
C11 C 0.9891(6) 0.7920(6) 0.3267(2) 0.0532(16) Uani 1 1 d . . . . .
H11A H 1.0580 0.8440 0.3500 0.064 Uiso 1 1 calc R . . . .
H11B H 1.0325 0.7355 0.3084 0.064 Uiso 1 1 calc R . . . .
C13 C 0.7948(6) 0.8184(5) 0.2592(2) 0.0476(14) Uani 1 1 d . . . . .
H13 H 0.7304 0.7689 0.2702 0.057 Uiso 1 1 calc R . . . .
C15 C 0.8924(6) 0.9380(5) 0.2162(2) 0.0466(13) Uani 1 1 d . . . . .
H15 H 0.9063 0.9872 0.1918 0.056 Uiso 1 1 calc R . . . .
C16 C 0.9869(5) 0.9164(5) 0.2543(2) 0.0441(13) Uani 1 1 d . . . . .
H16 H 1.0770 0.9467 0.2604 0.053 Uiso 1 1 calc R . . . .
C21 C 0.6955(7) 0.8492(7) 0.4885(2) 0.063(2) Uani 1 1 d . . . . .
H21A H 0.7079 0.9192 0.4784 0.075 Uiso 1 1 calc R . . . .
H21B H 0.5996 0.8250 0.4864 0.075 Uiso 1 1 calc R . . . .
C23 C 0.8744(6) 0.8324(6) 0.5653(2) 0.0545(17) Uani 1 1 d . . . . .
H23 H 0.9352 0.8076 0.5409 0.065 Uiso 1 1 calc R . . . .
C25 C 0.7818(6) 0.8856(5) 0.6413(2) 0.0444(12) Uani 1 1 d . . . . .
H25 H 0.7676 0.9044 0.6796 0.053 Uiso 1 1 calc R . . . .
C26 C 0.6942(6) 0.8890(5) 0.5957(2) 0.0471(13) Uani 1 1 d . . . . .
H26 H 0.6100 0.9101 0.5966 0.056 Uiso 1 1 calc R . . . .
C31 C 0.7169(8) 0.4805(7) 0.3896(4) 0.074(2) Uani 1 1 d . . . . .
H31A H 0.7733 0.4437 0.3647 0.089 Uiso 1 1 calc R . . . .
H31B H 0.7269 0.4587 0.4268 0.089 Uiso 1 1 calc R . . . .
C33 C 0.5085(7) 0.5046(5) 0.3313(3) 0.0511(14) Uani 1 1 d . . . . .
H33 H 0.5454 0.5663 0.3193 0.061 Uiso 1 1 calc R . . . .
C35 C 0.3667(12) 0.3718(7) 0.3446(4) 0.094(4) Uani 1 1 d . . . . .
H35 H 0.2872 0.3253 0.3433 0.113 Uiso 1 1 calc R . . . .
C36 C 0.4849(11) 0.3657(6) 0.3739(4) 0.078(3) Uani 1 1 d . . . . .
H36 H 0.5022 0.3141 0.3954 0.094 Uiso 1 1 calc R . . . .
C101 C -0.3355(5) 0.3466(5) 0.1360(2) 0.0428(12) Uani 1 1 d . . . . .
C102 C -0.2476(6) 0.3958(4) 0.1022(3) 0.0456(13) Uani 1 1 d . . . . .
C103 C -0.1935(5) 0.3362(5) 0.0565(2) 0.0416(12) Uani 1 1 d . . . . .
C104 C -0.2294(5) 0.2261(4) 0.0462(2) 0.0351(10) Uani 1 1 d . . . . .
C105 C -0.3226(5) 0.1780(4) 0.0781(2) 0.0342(10) Uani 1 1 d . . . . .
C106 C -0.3745(5) 0.2376(4) 0.1228(2) 0.0348(10) Uani 1 1 d . . . . .
C107 C -0.3898(8) 0.4079(6) 0.1863(3) 0.069(2) Uani 1 1 d . . . . .
H10A H -0.3427 0.4788 0.1940 0.103 Uiso 1 1 calc GR . . . .
H10B H -0.3774 0.3750 0.2195 0.103 Uiso 1 1 calc GR . . . .
H10C H -0.4839 0.4088 0.1774 0.103 Uiso 1 1 calc GR . . . .
C108 C -0.0967(7) 0.3896(6) 0.0206(3) 0.0641(19) Uani 1 1 d . . . . .
H10D H -0.0925 0.4646 0.0299 0.096 Uiso 1 1 calc GR . . . .
H10E H -0.1270 0.3668 -0.0193 0.096 Uiso 1 1 calc GR . . . .
H10F H -0.0090 0.3714 0.0283 0.096 Uiso 1 1 calc GR . . . .
C109 C -0.3677(8) 0.0609(5) 0.0653(3) 0.0564(16) Uani 1 1 d . . . . .
H10G H -0.3329 0.0321 0.0307 0.085 Uiso 1 1 calc GR . . . .
H10H H -0.4642 0.0465 0.0605 0.085 Uiso 1 1 calc GR . . . .
H10I H -0.3350 0.0293 0.0965 0.085 Uiso 1 1 calc GR . . . .
C111 C -0.2096(8) 0.5152(5) 0.1135(4) 0.066(2) Uani 1 1 d . . . . .
H11C H -0.2041 0.5404 0.0772 0.079 Uiso 1 1 calc R . . . .
H11D H -0.2793 0.5462 0.1329 0.079 Uiso 1 1 calc R . . . .
C113 C -0.0054(6) 0.4916(5) 0.1759(3) 0.0455(13) Uani 1 1 d . . . . .
H113 H -0.0266 0.4193 0.1746 0.055 Uiso 1 1 calc R . . . .
C115 C 0.0962(7) 0.6513(5) 0.1960(3) 0.0519(15) Uani 1 1 d . . . . .
H115 H 0.1591 0.7100 0.2116 0.062 Uiso 1 1 calc R . . . .
C116 C -0.0160(7) 0.6521(5) 0.1610(3) 0.0542(15) Uani 1 1 d . . . . .
H116 H -0.0440 0.7101 0.1479 0.065 Uiso 1 1 calc R . . . .
C117 C -0.1639(6) 0.1610(5) 0.0010(2) 0.0464(13) Uani 1 1 d . . . . .
H11E H -0.0724 0.1949 -0.0001 0.056 Uiso 1 1 calc R . . . .
H11F H -0.1600 0.0922 0.0116 0.056 Uiso 1 1 calc R . . . .
C119 C -0.3666(5) 0.1510(4) -0.0707(2) 0.0368(11) Uani 1 1 d . . . . .
H119 H -0.4275 0.1677 -0.0444 0.044 Uiso 1 1 calc R . . . .
C121 C -0.2809(6) 0.1058(5) -0.1497(2) 0.0437(12) Uani 1 1 d . . . . .
H121 H -0.2724 0.0857 -0.1885 0.052 Uiso 1 1 calc R . . . .
C122 C -0.1809(6) 0.1183(5) -0.1067(2) 0.0435(12) Uani 1 1 d . . . . .
H122 H -0.0920 0.1091 -0.1103 0.052 Uiso 1 1 calc R . . . .
C123 C -0.4756(5) 0.1845(6) 0.1576(2) 0.0461(13) Uani 1 1 d . . . . .
H12A H -0.5453 0.2278 0.1648 0.055 Uiso 1 1 calc R . . . .
H12B H -0.5176 0.1171 0.1356 0.055 Uiso 1 1 calc R . . . .
C125 C -0.2799(6) 0.1759(6) 0.2296(2) 0.0487(14) Uani 1 1 d . . . . .
H125 H -0.2113 0.1911 0.2067 0.058 Uiso 1 1 calc R . . . .
C127 C -0.3853(8) 0.1368(10) 0.2997(3) 0.093(4) Uani 1 1 d . . . . .
H127 H -0.4026 0.1206 0.3356 0.112 Uiso 1 1 calc R . . . .
C128 C -0.4803(7) 0.1415(9) 0.2569(3) 0.081(3) Uani 1 1 d . . . . .
H128 H -0.5731 0.1291 0.2577 0.097 Uiso 1 1 calc R . . . .
C215 C -0.6403(8) 0.3532(6) 0.0179(3) 0.0596(17) Uani 1 1 d . . . . .
C225 C 0.0977(6) 0.1714(5) 0.1254(2) 0.0451(13) Uani 1 1 d . . . . .
C252 C -0.5513(7) 0.6386(5) 0.1873(3) 0.0529(15) Uani 1 1 d . . . . .
C253 C -0.6177(8) 0.5988(6) 0.1296(3) 0.0648(18) Uani 1 1 d . . . . .
H25A H -0.5515 0.5971 0.1025 0.097 Uiso 1 1 calc GR . . . .
H25B H -0.6801 0.6442 0.1200 0.097 Uiso 1 1 calc GR . . . .
H25C H -0.6652 0.5290 0.1283 0.097 Uiso 1 1 calc GR . . . .
C262 C 1.4053(7) 0.8752(7) 0.3166(3) 0.0628(18) Uani 1 1 d . . . . .
C263 C 1.5355(10) 0.8800(11) 0.3484(5) 0.112(4) Uani 1 1 d . . . . .
H26A H 1.6026 0.9237 0.3324 0.167 Uiso 1 1 calc GR . . . .
H26B H 1.5583 0.8103 0.3459 0.167 Uiso 1 1 calc GR . . . .
H26C H 1.5316 0.9091 0.3879 0.167 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N14 2.115(5) 2_565 ?
Ag1 N120 2.118(4) . ?
Ag2 N34 2.085(6) . ?
Ag2 N114 2.099(5) . ?
Ag3 N24 2.112(4) . ?
Ag3 N126 2.117(5) 2_666 ?
S211 O212 1.431(7) . ?
S211 O213 1.443(6) . ?
S211 O214 1.417(6) . ?
S211 C215 1.817(8) . ?
S221 O222 1.428(5) . ?
S221 O223 1.442(5) . ?
S221 O224 1.436(5) . ?
S221 C225 1.816(6) . ?
S231 O232 1.4452 . ?
S231 O233 1.4450 . ?
S231 O234 1.4453 . ?
S231 C235 1.8507 . ?
F236 C235 1.3383 . ?
F237 C235 1.3378 . ?
F238 C235 1.3381 . ?
S241 O242 1.4450 . ?
S241 O243 1.4451 . ?
S241 O244 1.4454 . ?
S241 C245 1.8506 . ?
F246 C245 1.3384 . ?
F247 C245 1.3382 . ?
F248 C245 1.3388 . ?
F216 C215 1.335(8) . ?
F217 C215 1.315(9) . ?
F218 C215 1.330(9) . ?
F226 C225 1.330(8) . ?
F227 C225 1.339(7) . ?
F228 C225 1.339(7) . ?
N12 C11 1.479(8) . ?
N12 C13 1.349(7) . ?
N12 C16 1.370(8) . ?
N14 Ag1 2.115(5) 2_565 ?
N14 C13 1.312(8) . ?
N14 C15 1.376(7) . ?
N22 C21 1.477(7) . ?
N22 C23 1.333(7) . ?
N22 C26 1.369(7) . ?
N24 C23 1.325(7) . ?
N24 C25 1.373(8) . ?
N32 C31 1.471(10) . ?
N32 C33 1.340(9) . ?
N32 C36 1.396(10) . ?
N34 C33 1.326(9) . ?
N34 C35 1.368(10) . ?
N112 C111 1.472(8) . ?
N112 C113 1.333(8) . ?
N112 C116 1.379(7) . ?
N114 C113 1.316(7) . ?
N114 C115 1.363(9) . ?
N118 C117 1.476(6) . ?
N118 C119 1.343(7) . ?
N118 C122 1.368(7) . ?
N120 C119 1.321(6) . ?
N120 C121 1.370(7) . ?
N124 C123 1.472(6) . ?
N124 C125 1.346(7) . ?
N124 C128 1.360(8) . ?
N126 Ag3 2.117(5) 2_666 ?
N126 C125 1.299(7) . ?
N126 C127 1.359(9) . ?
N251 C252 1.133(9) . ?
N261 C262 1.118(9) . ?
C1 C2 1.399(9) . ?
C1 C6 1.402(10) . ?
C1 C7 1.502(10) . ?
C2 C3 1.407(11) . ?
C2 C31 1.520(12) . ?
C3 C4 1.408(11) . ?
C3 C8 1.515(9) . ?
C4 C5 1.403(9) . ?
C4 C21 1.504(10) . ?
C5 C6 1.407(10) . ?
C5 C9 1.506(11) . ?
C6 C11 1.523(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.352(9) . ?
C16 H16 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.356(8) . ?
C26 H26 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.354(14) . ?
C36 H36 0.9300 . ?
C101 C102 1.392(9) . ?
C101 C106 1.396(8) . ?
C101 C107 1.512(9) . ?
C102 C103 1.421(9) . ?
C102 C111 1.522(8) . ?
C103 C104 1.405(8) . ?
C103 C108 1.508(8) . ?
C104 C105 1.390(7) . ?
C104 C117 1.511(7) . ?
C105 C106 1.393(7) . ?
C105 C109 1.504(8) . ?
C106 C123 1.515(7) . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C109 H10G 0.9600 . ?
C109 H10H 0.9600 . ?
C109 H10I 0.9600 . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C113 H113 0.9300 . ?
C115 H115 0.9300 . ?
C115 C116 1.356(10) . ?
C116 H116 0.9300 . ?
C117 H11E 0.9700 . ?
C117 H11F 0.9700 . ?
C119 H119 0.9300 . ?
C121 H121 0.9300 . ?
C121 C122 1.356(8) . ?
C122 H122 0.9300 . ?
C123 H12A 0.9700 . ?
C123 H12B 0.9700 . ?
C125 H125 0.9300 . ?
C127 H127 0.9300 . ?
C127 C128 1.358(10) . ?
C128 H128 0.9300 . ?
C252 C253 1.462(10) . ?
C253 H25A 0.9600 . ?
C253 H25B 0.9600 . ?
C253 H25C 0.9600 . ?
C262 C263 1.455(11) . ?
C263 H26A 0.9600 . ?
C263 H26B 0.9600 . ?
C263 H26C 0.9600 . ?

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
N14 Ag1 N120 175.70(19) 2_565 . ?
N34 Ag2 N114 174.2(2) . . ?
N24 Ag3 N126 172.6(2) . 2_666 ?
O212 S211 O213 114.2(4) . . ?
O212 S211 C215 101.1(4) . . ?
O213 S211 C215 103.1(3) . . ?
O214 S211 O212 118.2(5) . . ?
O214 S211 O213 113.4(4) . . ?
O214 S211 C215 104.1(4) . . ?
O222 S221 O223 115.2(3) . . ?
O222 S221 O224 115.6(3) . . ?
O222 S221 C225 103.4(3) . . ?
O223 S221 C225 102.8(3) . . ?
O224 S221 O223 114.0(3) . . ?
O224 S221 C225 103.5(3) . . ?
O232 S231 O234 115.5 . . ?
O232 S231 C235 102.4 . . ?
O233 S231 O232 115.5 . . ?
O233 S231 O234 115.5 . . ?
O233 S231 C235 102.4 . . ?
O234 S231 C235 102.4 . . ?
F236 C235 S231 111.9 . . ?
F237 C235 S231 111.9 . . ?
F237 C235 F236 106.9 . . ?
F237 C235 F238 106.9 . . ?
F238 C235 S231 111.9 . . ?
F238 C235 F236 107.0 . . ?
O242 S241 O243 115.5 . . ?
O242 S241 O244 115.5 . . ?
O242 S241 C245 102.4 . . ?
O243 S241 O244 115.5 . . ?
O243 S241 C245 102.4 . . ?
O244 S241 C245 102.4 . . ?
F246 C245 S241 111.9 . . ?
F246 C245 F248 106.9 . . ?
F247 C245 S241 111.9 . . ?
F247 C245 F246 107.0 . . ?
F247 C245 F248 107.0 . . ?
F248 C245 S241 111.9 . . ?
C13 N12 C11 127.2(5) . . ?
C13 N12 C16 107.1(5) . . ?
C16 N12 C11 125.7(5) . . ?
C13 N14 Ag1 126.0(4) . 2_565 ?
C13 N14 C15 106.3(5) . . ?
C15 N14 Ag1 127.7(4) . 2_565 ?
C23 N22 C21 127.9(5) . . ?
C23 N22 C26 107.9(5) . . ?
C26 N22 C21 124.1(5) . . ?
C23 N24 Ag3 126.4(4) . . ?
C23 N24 C25 106.0(5) . . ?
C25 N24 Ag3 127.4(4) . . ?
C33 N32 C31 126.7(6) . . ?
C33 N32 C36 106.6(7) . . ?
C36 N32 C31 126.7(7) . . ?
C33 N34 Ag2 127.3(5) . . ?
C33 N34 C35 106.7(7) . . ?
C35 N34 Ag2 125.8(5) . . ?
C113 N112 C111 128.7(5) . . ?
C113 N112 C116 107.4(5) . . ?
C116 N112 C111 123.9(6) . . ?
C113 N114 Ag2 124.2(4) . . ?
C113 N114 C115 106.6(5) . . ?
C115 N114 Ag2 129.0(4) . . ?
C119 N118 C117 128.2(4) . . ?
C119 N118 C122 107.4(4) . . ?
C122 N118 C117 124.1(5) . . ?
C119 N120 Ag1 125.3(4) . . ?
C119 N120 C121 106.4(4) . . ?
C121 N120 Ag1 128.3(3) . . ?
C125 N124 C123 128.6(5) . . ?
C125 N124 C128 107.1(5) . . ?
C128 N124 C123 124.3(5) . . ?
C125 N126 Ag3 125.6(4) . 2_666 ?
C125 N126 C127 106.2(5) . . ?
C127 N126 Ag3 128.2(4) . 2_666 ?
C2 C1 C6 118.8(7) . . ?
C2 C1 C7 121.0(7) . . ?
C6 C1 C7 120.1(6) . . ?
C1 C2 C3 120.3(7) . . ?
C1 C2 C31 120.0(7) . . ?
C3 C2 C31 119.6(6) . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 C8 120.1(8) . . ?
C4 C3 C8 119.9(7) . . ?
C3 C4 C21 119.5(6) . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 C21 120.3(7) . . ?
C4 C5 C6 118.7(7) . . ?
C4 C5 C9 120.5(7) . . ?
C6 C5 C9 120.7(6) . . ?
C1 C6 C5 121.7(6) . . ?
C1 C6 C11 119.3(6) . . ?
C5 C6 C11 119.0(7) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N12 C11 C6 112.4(5) . . ?
N12 C11 H11A 109.1 . . ?
N12 C11 H11B 109.1 . . ?
C6 C11 H11A 109.1 . . ?
C6 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N12 C13 H13 124.5 . . ?
N14 C13 N12 111.0(5) . . ?
N14 C13 H13 124.5 . . ?
N14 C15 H15 125.5 . . ?
C16 C15 N14 109.1(5) . . ?
C16 C15 H15 125.5 . . ?
N12 C16 H16 126.7 . . ?
C15 C16 N12 106.6(5) . . ?
C15 C16 H16 126.7 . . ?
N22 C21 C4 113.1(5) . . ?
N22 C21 H21A 109.0 . . ?
N22 C21 H21B 109.0 . . ?
C4 C21 H21A 109.0 . . ?
C4 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N22 C23 H23 124.6 . . ?
N24 C23 N22 110.7(5) . . ?
N24 C23 H23 124.6 . . ?
N24 C25 H25 125.4 . . ?
C26 C25 N24 109.2(5) . . ?
C26 C25 H25 125.4 . . ?
N22 C26 H26 127.0 . . ?
C25 C26 N22 106.0(5) . . ?
C25 C26 H26 127.0 . . ?
N32 C31 C2 110.8(6) . . ?
N32 C31 H31A 109.5 . . ?
N32 C31 H31B 109.5 . . ?
C2 C31 H31A 109.5 . . ?
C2 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N32 C33 H33 124.5 . . ?
N34 C33 N32 111.1(6) . . ?
N34 C33 H33 124.5 . . ?
N34 C35 H35 125.4 . . ?
C36 C35 N34 109.2(8) . . ?
C36 C35 H35 125.4 . . ?
N32 C36 H36 126.8 . . ?
C35 C36 N32 106.4(7) . . ?
C35 C36 H36 126.8 . . ?
C102 C101 C106 119.0(5) . . ?
C102 C101 C107 121.8(6) . . ?
C106 C101 C107 119.1(6) . . ?
C101 C102 C103 120.9(5) . . ?
C101 C102 C111 120.1(6) . . ?
C103 C102 C111 119.0(6) . . ?
C102 C103 C108 120.8(6) . . ?
C104 C103 C102 118.7(5) . . ?
C104 C103 C108 120.4(6) . . ?
C103 C104 C117 119.3(5) . . ?
C105 C104 C103 120.0(5) . . ?
C105 C104 C117 120.7(5) . . ?
C104 C105 C106 120.5(5) . . ?
C104 C105 C109 120.5(5) . . ?
C106 C105 C109 119.0(5) . . ?
C101 C106 C123 119.1(5) . . ?
C105 C106 C101 120.7(5) . . ?
C105 C106 C123 120.1(5) . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C103 C108 H10D 109.5 . . ?
C103 C108 H10E 109.5 . . ?
C103 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C105 C109 H10G 109.5 . . ?
C105 C109 H10H 109.5 . . ?
C105 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
N112 C111 C102 111.8(5) . . ?
N112 C111 H11C 109.3 . . ?
N112 C111 H11D 109.2 . . ?
C102 C111 H11C 109.2 . . ?
C102 C111 H11D 109.2 . . ?
H11C C111 H11D 107.9 . . ?
N112 C113 H113 124.5 . . ?
N114 C113 N112 111.0(5) . . ?
N114 C113 H113 124.5 . . ?
N114 C115 H115 125.4 . . ?
C116 C115 N114 109.2(5) . . ?
C116 C115 H115 125.4 . . ?
N112 C116 H116 127.1 . . ?
C115 C116 N112 105.9(6) . . ?
C115 C116 H116 127.1 . . ?
N118 C117 C104 112.8(4) . . ?
N118 C117 H11E 109.0 . . ?
N118 C117 H11F 109.0 . . ?
C104 C117 H11E 109.0 . . ?
C104 C117 H11F 109.0 . . ?
H11E C117 H11F 107.8 . . ?
N118 C119 H119 124.6 . . ?
N120 C119 N118 110.7(5) . . ?
N120 C119 H119 124.6 . . ?
N120 C121 H121 125.5 . . ?
C122 C121 N120 109.0(5) . . ?
C122 C121 H121 125.5 . . ?
N118 C122 H122 126.7 . . ?
C121 C122 N118 106.5(5) . . ?
C121 C122 H122 126.7 . . ?
N124 C123 C106 111.6(4) . . ?
N124 C123 H12A 109.3 . . ?
N124 C123 H12B 109.3 . . ?
C106 C123 H12A 109.3 . . ?
C106 C123 H12B 109.3 . . ?
H12A C123 H12B 108.0 . . ?
N124 C125 H125 124.3 . . ?
N126 C125 N124 111.3(5) . . ?
N126 C125 H125 124.3 . . ?
N126 C127 H127 125.2 . . ?
C128 C127 N126 109.6(6) . . ?
C128 C127 H127 125.2 . . ?
N124 C128 H128 127.1 . . ?
C127 C128 N124 105.8(6) . . ?
C127 C128 H128 127.1 . . ?
F216 C215 S211 111.1(5) . . ?
F217 C215 S211 113.5(5) . . ?
F217 C215 F216 108.9(7) . . ?
F217 C215 F218 107.9(6) . . ?
F218 C215 S211 110.2(6) . . ?
F218 C215 F216 104.8(6) . . ?
F226 C225 S221 111.7(4) . . ?
F226 C225 F227 108.0(6) . . ?
F226 C225 F228 108.1(5) . . ?
F227 C225 S221 111.5(4) . . ?
F228 C225 S221 110.2(4) . . ?
F228 C225 F227 107.2(5) . . ?
N251 C252 C253 179.2(8) . . ?
C252 C253 H25A 109.5 . . ?
C252 C253 H25B 109.5 . . ?
C252 C253 H25C 109.5 . . ?
H25A C253 H25B 109.5 . . ?
H25A C253 H25C 109.5 . . ?
H25B C253 H25C 109.5 . . ?
N261 C262 C263 178.2(11) . . ?
C262 C263 H26A 109.5 . . ?
C262 C263 H26B 109.5 . . ?
C262 C263 H26C 109.5 . . ?
H26A C263 H26B 109.5 . . ?
H26A C263 H26C 109.5 . . ?
H26B C263 H26C 109.5 . . ?

_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 0.000 0.500 0.500 102.8 26.7 ?


_ins_header                      
;
TITL TEM-81-001_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  10.095215  13.003135  23.695568  98.8664  94.2348  98.1034
ZERR    2.00   0.000329   0.000427   0.000755   0.0027   0.0026   0.0027
LATT  1
SFAC C H N O F S Ag
UNIT 86.00 96.00 24.00 18.00 18.00 6.00 6.00
TREF
HKLF 4
END
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.817
_oxdiff_exptl_absorpt_empirical_full_min 0.705
####################################################################### 
# 
# 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_4-Ag-4_SbF6
_database_code_depnum_ccdc_archive 'CCDC 2126437'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_PLAT097_4-Ag-4_SbF6         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.68 eA-3  
RESPONSE: The maximum residual density was observed next 
to the heaviest atoms (Ag/Sb) in the structure and no suitable twin 
law was observed.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H72 Ag3 N12, 3(F6 Sb), 4(C2 H3 N)'
_chemical_formula_sum            'C80 H84 Ag3 F18 N16 Sb3'
_chemical_formula_weight         2300.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H84 N16 Ag3 Sb3 F18'
_chemical_oxdiff_usercomment     ACN
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'
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'
Sb Sb -0.0562 5.8946 '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                   13.8575(3)
_cell_length_b                   18.1569(4)
_cell_length_c                   19.1122(3)
_cell_angle_alpha                88.904(2)
_cell_angle_beta                 86.763(2)
_cell_angle_gamma                68.015(2)
_cell_volume                     4452.00(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28914
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.6010
_cell_measurement_theta_min      3.3740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.076
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 8 3 0.0155
-8 -8 -3 0.0250
2 -10 -1 0.0430
-2 10 1 0.0430
-1 2 12 0.0311
1 -2 -12 0.0311
-4 -5 11 0.0254
-5 -11 -3 0.0295

_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.041
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
8.2057 7.9776 3.0124 -0.1262 -0.5226 -0.8432
-8.1820 -8.0361 -3.0139 0.1249 0.5169 0.8469
2.1520 -9.5288 -0.6661 -0.1760 -0.7353 0.6545
-2.1520 9.5288 0.6661 0.1760 0.7353 -0.6545
-0.5424 1.9182 12.0656 0.9433 -0.1245 -0.3077
0.5424 -1.9182 -12.0656 -0.9433 0.1245 0.3077
-3.5009 -4.5713 10.6758 0.9557 -0.1256 0.2663
-4.9523 -11.1417 -3.4322 -0.0638 0.0092 0.9979

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.123
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    2.50    --  -41.90  57.00  90.00  101
  2  ω   -116.00 -18.00   1.00    2.50    --  -41.90 -37.00-180.00   98
  3  ω   -115.00 -14.00   1.00    2.50    --  -41.90 -57.00 -60.00  101
  4  ω    -21.00  74.00   1.00    2.50    --   41.90 -77.00 150.00   95
  5  ω     36.00 109.00   1.00   10.00    --  112.00-111.00-150.00   73
  6  ω     84.00 178.00   1.00   10.00    --  112.00  30.00-120.00   94
  7  ω     36.00 109.00   1.00   10.00    --  112.00-111.00 120.00   73
  8  ω     36.00 140.00   1.00   10.00    --  112.00 -30.00-150.00  104
  9  ω    104.00 178.00   1.00   10.00    --  112.00 111.00-180.00   74
 10  ω     36.00 109.00   1.00   10.00    --  112.00-111.00  60.00   73
 11  ω     36.00 145.00   1.00   10.00    --  112.00 -77.00-120.00  109
 12  ω     36.00 145.00   1.00   10.00    --  112.00 -77.00 120.00  109
 13  ω     59.00 178.00   1.00   10.00    --  112.00  15.00-180.00  119
 14  ω    -70.00  31.00   1.00    2.50    --  -41.90  57.00 -30.00  101
 15  ω   -115.00 -14.00   1.00    2.50    --  -41.90 -57.00  60.00  101
 16  ω      8.00  42.00   1.00    2.50    --   41.90  81.00  51.32   34
 17  ω      8.00  42.00   1.00    2.50    --   41.90  82.00-179.93   34
 18  ω     83.00 178.00   1.00   10.00    --  112.00  61.00 -30.00   95
 19  ω     87.00 178.00   1.00   10.00    --  112.00  39.00  80.62   91
 20  ω     82.00 178.00   1.00   10.00    --  112.00  66.00 -83.15   96
 21  ω     83.00 178.00   1.00   10.00    --  112.00  61.00-108.82   95
 22  ω     59.00 178.00   1.00   10.00    --  112.00  15.00  30.00  119
 23  ω     83.00 178.00   1.00   10.00    --  112.00  61.00  30.00   95
 24  ω     83.00 178.00   1.00   10.00    --  112.00  61.00-180.00   95
 25  ω     83.00 178.00   1.00   10.00    --  112.00  63.00   4.06   95
 26  ω     14.00 115.00   1.00    2.50    --   41.90  57.00  30.00  101
 27  ω      9.00  42.00   1.00    2.50    --   41.90  80.00 144.66   33
 28  ω      7.00  33.00   1.00    2.50    --   41.90  84.00 -53.76   26
 29  ω      7.00  33.00   1.00    2.50    --   41.90  84.00-134.48   26
 30  ω     83.00 178.00   1.00   10.00    --  112.00  61.00  90.00   95
 31  ω     83.00 178.00   1.00   10.00    --  112.00  61.00 -60.00   95
 32  ω     80.00 178.00   1.00   10.00    --  112.00  73.00 136.45   98
 33  ω     81.00 178.00   1.00   10.00    --  112.00  72.00 104.67   97
 34  ω     83.00 178.00   1.00   10.00    --  112.00  61.00 -14.17   95
 35  ω     84.00 178.00   1.00   10.00    --  112.00  58.00-133.28   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0458950000
_diffrn_orient_matrix_UB_12      0.0028119000
_diffrn_orient_matrix_UB_13      0.0756709000
_diffrn_orient_matrix_UB_21      -0.1078932000
_diffrn_orient_matrix_UB_22      0.0544666000
_diffrn_orient_matrix_UB_23      -0.0238245000
_diffrn_orient_matrix_UB_31      -0.0258274000
_diffrn_orient_matrix_UB_32      -0.0734709000
_diffrn_orient_matrix_UB_33      -0.0149835000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                15020
_reflns_number_total             17476
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.677
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         17476
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.102
_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)+(0.1241P)²+40.7174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2257
_refine_special_details          ?
_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. Rigid body (RIGU) restrains
 Sb23, F238, F239, F240, F241, F242, F243, F232, F233, F234, F235, F236, F237
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Sb20, F202, F203, F204, F205, F206, F207
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N260, C261, C262, H26A, H26B, H26C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F232)=Sof(F233)=Sof(F234)=Sof(F235)=Sof(F236)=Sof(F237)=1-FVAR(1)
 Sof(F238)=Sof(F239)=Sof(F240)=Sof(F241)=Sof(F242)=Sof(F243)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C21(H21A,H21B), C41(H41A,H41B),
 C61(H61A,H61B), C107(H10D,H10E), C109(H10I,H10J), C111(H11F,H11G), C121(H12D,
 H12E), C141(H14A,H14B), C161(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C43(H43), C46(H46),
 C47(H47), C48(H48), C49(H49), C63(H63), C66(H66), C67(H67), C68(H68), C69(H69),
  C123(H123), C126(H126), C127(H127), C128(H128), C129(H129), C143(H143),
 C146(H146), C147(H147), C148(H148), C149(H149), C163(H163), C166(H166),
 C167(H167), C168(H168), C169(H169)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C108(H10F,H10G,
 H10H), C110(H11C,H11D,H11E), C112(H11H,H11I,H11J), C253(H25A,H25B,H25C),
 C256(H25D,H25E,H25F), C259(H25G,H25H,H25I), C262(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_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
Sb20 Sb 0.75209(5) 0.61988(4) 0.41399(3) 0.03898(17) Uani 1 1 d . U . . .
Sb23 Sb 0.75457(4) 0.61874(4) 0.06907(3) 0.03201(15) Uani 1 1 d . U . . .
Ag1 Ag 0.87654(4) 0.66783(3) 0.23858(3) 0.02986(16) Uani 1 1 d . . . . .
Ag2 Ag 0.50490(5) 0.51583(4) 0.41165(4) 0.03910(18) Uani 1 1 d . . . . .
Ag3 Ag 0.52386(4) 0.49728(4) 0.08267(3) 0.03044(16) Uani 1 1 d . . . . .
F202 F 0.7256(7) 0.6543(6) 0.5060(4) 0.079(2) Uani 1 1 d . U . . .
F203 F 0.6672(7) 0.5621(5) 0.4314(5) 0.0730(19) Uani 1 1 d . U . . .
F204 F 0.6336(6) 0.7059(5) 0.3871(5) 0.0719(18) Uani 1 1 d . U . . .
F205 F 0.8349(7) 0.6798(6) 0.3961(4) 0.0698(18) Uani 1 1 d . U . . .
F206 F 0.8661(7) 0.5353(6) 0.4403(6) 0.096(2) Uani 1 1 d . U . . .
F207 F 0.7765(7) 0.5838(6) 0.3215(5) 0.079(2) Uani 1 1 d . U . . .
N22 N 0.7790(6) 0.3040(4) 0.3982(3) 0.0303(15) Uani 1 1 d . . . . .
N24 N 0.6275(6) 0.4054(5) 0.4130(4) 0.0360(17) Uani 1 1 d . . . . .
N42 N 1.1032(5) 0.4326(4) 0.2282(4) 0.0320(15) Uani 1 1 d . . . . .
N44 N 1.0074(5) 0.5613(4) 0.2327(4) 0.0306(15) Uani 1 1 d . . . . .
N62 N 0.7821(5) 0.2788(4) 0.1063(3) 0.0253(13) Uani 1 1 d . . . . .
N64 N 0.6378(5) 0.3825(4) 0.0885(4) 0.0297(15) Uani 1 1 d . . . . .
N122 N 0.6042(5) 0.8821(4) 0.2521(4) 0.0281(14) Uani 1 1 d . . . . .
N124 N 0.7553(5) 0.7793(4) 0.2511(4) 0.0280(14) Uani 1 1 d . . . . .
N142 N 0.2775(5) 0.7469(4) 0.3859(4) 0.0269(14) Uani 1 1 d . . . . .
N144 N 0.3743(6) 0.6214(4) 0.4047(4) 0.0353(17) Uani 1 1 d . . . . .
N162 N 0.3026(5) 0.7345(4) 0.0956(3) 0.0261(14) Uani 1 1 d . . . . .
N164 N 0.3986(5) 0.6059(4) 0.0848(4) 0.0284(14) Uani 1 1 d . . . . .
C1 C 0.8959(6) 0.2477(5) 0.2500(4) 0.0268(16) Uani 1 1 d . . . . .
C01G C 0.2092(6) 0.7102(5) 0.4073(4) 0.0278(16) Uani 1 1 d . . . . .
C2 C 0.9298(6) 0.2740(5) 0.3086(4) 0.0285(17) Uani 1 1 d . . . . .
C3 C 1.0029(7) 0.3095(5) 0.3015(5) 0.0321(18) Uani 1 1 d . . . . .
C4 C 1.0426(6) 0.3184(5) 0.2337(5) 0.0300(17) Uani 1 1 d . . . . .
C5 C 1.0039(6) 0.2969(5) 0.1742(5) 0.0281(16) Uani 1 1 d . . . . .
C6 C 0.9299(6) 0.2612(5) 0.1830(4) 0.0249(15) Uani 1 1 d . . . . .
C7 C 0.8277(6) 0.1984(5) 0.2591(4) 0.0296(17) Uani 1 1 d . . . . .
H7A H 0.7833 0.2079 0.2198 0.036 Uiso 1 1 calc R . . . .
H7B H 0.7832 0.2152 0.3015 0.036 Uiso 1 1 calc R . . . .
C8 C 0.8941(8) 0.1078(5) 0.2638(5) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.9383 0.0910 0.2220 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.8487 0.0788 0.2686 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.9362 0.0979 0.3038 0.057 Uiso 1 1 calc GR . . . .
C9 C 1.0429(8) 0.3368(7) 0.3640(5) 0.044(2) Uani 1 1 d . . . . .
H9A H 0.9856 0.3609 0.3981 0.053 Uiso 1 1 calc R . . . .
H9B H 1.0701 0.3770 0.3490 0.053 Uiso 1 1 calc R . . . .
C10 C 1.1295(9) 0.2677(8) 0.3988(7) 0.055(3) Uani 1 1 d . . . . .
H10A H 1.1869 0.2443 0.3654 0.083 Uiso 1 1 calc GR . . . .
H10B H 1.1025 0.2283 0.4146 0.083 Uiso 1 1 calc GR . . . .
H10C H 1.1528 0.2876 0.4381 0.083 Uiso 1 1 calc GR . . . .
C11 C 1.0456(7) 0.3089(5) 0.1013(5) 0.0343(19) Uani 1 1 d . . . . .
H11A H 0.9896 0.3228 0.0693 0.041 Uiso 1 1 calc R . . . .
H11B H 1.0691 0.3529 0.1025 0.041 Uiso 1 1 calc R . . . .
C12 C 1.1352(8) 0.2355(7) 0.0738(5) 0.044(2) Uani 1 1 d . . . . .
H12A H 1.1611 0.2470 0.0289 0.066 Uiso 1 1 calc GR . . . .
H12B H 1.1111 0.1928 0.0690 0.066 Uiso 1 1 calc GR . . . .
H12C H 1.1900 0.2204 0.1060 0.066 Uiso 1 1 calc GR . . . .
C017 C 0.2345(6) 0.6974(5) 0.0831(4) 0.0260(16) Uani 1 1 d . . . . .
C21 C 0.8913(6) 0.2589(6) 0.3826(4) 0.0323(19) Uani 1 1 d . . . . .
H21A H 0.9052 0.2026 0.3877 0.039 Uiso 1 1 calc R . . . .
H21B H 0.9307 0.2730 0.4168 0.039 Uiso 1 1 calc R . . . .
C23 C 0.7281(7) 0.3824(5) 0.3951(4) 0.0330(18) Uani 1 1 d . . . . .
H23 H 0.7602 0.4175 0.3817 0.040 Uiso 1 1 calc R . . . .
C25 C 0.6114(7) 0.3357(5) 0.4300(4) 0.0333(19) Uani 1 1 d . . . . .
C26 C 0.5211(8) 0.3240(6) 0.4504(5) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.4571 0.3661 0.4548 0.049 Uiso 1 1 calc R . . . .
C27 C 0.5306(8) 0.2470(7) 0.4640(5) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.4715 0.2371 0.4785 0.051 Uiso 1 1 calc R . . . .
C28 C 0.6262(8) 0.1833(6) 0.4568(5) 0.041(2) Uani 1 1 d . . . . .
H28 H 0.6286 0.1323 0.4667 0.049 Uiso 1 1 calc R . . . .
C29 C 0.7165(8) 0.1935(6) 0.4355(4) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.7800 0.1510 0.4302 0.045 Uiso 1 1 calc R . . . .
C30 C 0.7066(7) 0.2727(5) 0.4221(4) 0.0333(19) Uani 1 1 d . . . . .
C41 C 1.1337(7) 0.3460(5) 0.2260(6) 0.038(2) Uani 1 1 d . . . . .
H41A H 1.1804 0.3227 0.2632 0.046 Uiso 1 1 calc R . . . .
H41B H 1.1719 0.3264 0.1818 0.046 Uiso 1 1 calc R . . . .
C43 C 1.0070(7) 0.4888(6) 0.2266(5) 0.037(2) Uani 1 1 d . . . . .
H43 H 0.9471 0.4781 0.2218 0.044 Uiso 1 1 calc R . . . .
C45 C 1.1107(6) 0.5517(5) 0.2385(4) 0.0279(16) Uani 1 1 d . . . . .
C46 C 1.1548(7) 0.6081(5) 0.2464(4) 0.0292(17) Uani 1 1 d . . . . .
H46 H 1.1138 0.6620 0.2493 0.035 Uiso 1 1 calc R . . . .
C47 C 1.2618(7) 0.5811(6) 0.2498(5) 0.0325(18) Uani 1 1 d . . . . .
H47 H 1.2936 0.6176 0.2542 0.039 Uiso 1 1 calc R . . . .
C48 C 1.3230(7) 0.5001(6) 0.2466(5) 0.0363(19) Uani 1 1 d . . . . .
H48 H 1.3948 0.4840 0.2493 0.044 Uiso 1 1 calc R . . . .
C49 C 1.2805(7) 0.4425(6) 0.2397(5) 0.038(2) Uani 1 1 d . . . . .
H49 H 1.3215 0.3886 0.2383 0.045 Uiso 1 1 calc R . . . .
C50 C 1.1721(6) 0.4708(5) 0.2350(4) 0.0293(17) Uani 1 1 d . . . . .
C61 C 0.8932(6) 0.2315(5) 0.1196(4) 0.0250(15) Uani 1 1 d . . . . .
H61A H 0.9365 0.2337 0.0786 0.030 Uiso 1 1 calc R . . . .
H61B H 0.9018 0.1764 0.1271 0.030 Uiso 1 1 calc R . . . .
C63 C 0.7367(6) 0.3579(5) 0.1009(4) 0.0262(16) Uani 1 1 d . . . . .
H63 H 0.7721 0.3919 0.1056 0.031 Uiso 1 1 calc R . . . .
C65 C 0.6150(6) 0.3141(5) 0.0835(4) 0.0266(16) Uani 1 1 d . . . . .
C66 C 0.5219(7) 0.3061(6) 0.0726(4) 0.0330(18) Uani 1 1 d . . . . .
H66 H 0.4614 0.3502 0.0659 0.040 Uiso 1 1 calc R . . . .
C67 C 0.5218(7) 0.2289(6) 0.0720(5) 0.039(2) Uani 1 1 d . . . . .
H67 H 0.4607 0.2211 0.0643 0.046 Uiso 1 1 calc R . . . .
C68 C 0.6128(8) 0.1640(6) 0.0829(5) 0.037(2) Uani 1 1 d . . . . .
H68 H 0.6107 0.1134 0.0825 0.045 Uiso 1 1 calc R . . . .
C69 C 0.7074(7) 0.1715(5) 0.0945(4) 0.0301(17) Uani 1 1 d . . . . .
H69 H 0.7678 0.1275 0.1015 0.036 Uiso 1 1 calc R . . . .
C70 C 0.7064(6) 0.2484(5) 0.0949(4) 0.0268(16) Uani 1 1 d . . . . .
C101 C 0.3923(6) 0.8699(5) 0.1726(4) 0.0254(16) Uani 1 1 d . . . . .
C102 C 0.4218(6) 0.8907(5) 0.2353(4) 0.0261(16) Uani 1 1 d . . . . .
C103 C 0.3794(7) 0.8754(5) 0.3001(4) 0.0300(17) Uani 1 1 d . . . . .
C104 C 0.2994(6) 0.8458(5) 0.3004(4) 0.0269(16) Uani 1 1 d . . . . .
C105 C 0.2628(6) 0.8317(4) 0.2372(4) 0.0243(15) Uani 1 1 d . . . . .
C106 C 0.3122(6) 0.8407(5) 0.1735(4) 0.0253(16) Uani 1 1 d . . . . .
C107 C 0.4453(7) 0.8821(5) 0.1034(5) 0.0304(17) Uani 1 1 d . . . . .
H10D H 0.4500 0.8403 0.0711 0.036 Uiso 1 1 calc R . . . .
H10E H 0.5158 0.8773 0.1119 0.036 Uiso 1 1 calc R . . . .
C108 C 0.3885(8) 0.9627(6) 0.0691(5) 0.039(2) Uani 1 1 d . . . . .
H10F H 0.4226 0.9649 0.0244 0.059 Uiso 1 1 calc GR . . . .
H10G H 0.3900 1.0044 0.0986 0.059 Uiso 1 1 calc GR . . . .
H10H H 0.3176 0.9692 0.0628 0.059 Uiso 1 1 calc GR . . . .
C109 C 0.4168(8) 0.8942(6) 0.3682(5) 0.038(2) Uani 1 1 d . . . . .
H10I H 0.4867 0.8938 0.3601 0.046 Uiso 1 1 calc R . . . .
H10J H 0.4198 0.8532 0.4023 0.046 Uiso 1 1 calc R . . . .
C110 C 0.3449(12) 0.9755(8) 0.3982(6) 0.059(3) Uani 1 1 d . . . . .
H11C H 0.3346 1.0153 0.3626 0.088 Uiso 1 1 calc GR . . . .
H11D H 0.3763 0.9886 0.4371 0.088 Uiso 1 1 calc GR . . . .
H11E H 0.2789 0.9733 0.4136 0.088 Uiso 1 1 calc GR . . . .
C111 C 0.1673(6) 0.8117(5) 0.2373(4) 0.0287(17) Uani 1 1 d . . . . .
H11F H 0.1621 0.7833 0.2799 0.034 Uiso 1 1 calc R . . . .
H11G H 0.1730 0.7772 0.1978 0.034 Uiso 1 1 calc R . . . .
C112 C 0.0690(7) 0.8868(6) 0.2325(5) 0.039(2) Uani 1 1 d . . . . .
H11H H 0.0761 0.9169 0.1921 0.059 Uiso 1 1 calc GR . . . .
H11I H 0.0594 0.9184 0.2739 0.059 Uiso 1 1 calc GR . . . .
H11J H 0.0097 0.8722 0.2285 0.059 Uiso 1 1 calc GR . . . .
C121 C 0.4973(6) 0.9330(5) 0.2359(5) 0.0293(17) Uani 1 1 d . . . . .
H12D H 0.4993 0.9569 0.1902 0.035 Uiso 1 1 calc R . . . .
H12E H 0.4711 0.9756 0.2701 0.035 Uiso 1 1 calc R . . . .
C123 C 0.6590(7) 0.8059(5) 0.2323(5) 0.0308(17) Uani 1 1 d . . . . .
H123 H 0.6309 0.7755 0.2078 0.037 Uiso 1 1 calc R . . . .
C125 C 0.7662(7) 0.8424(5) 0.2869(5) 0.0315(18) Uani 1 1 d . . . . .
C126 C 0.8499(7) 0.8468(7) 0.3192(6) 0.042(2) Uani 1 1 d . . . . .
H126 H 0.9126 0.8033 0.3202 0.050 Uiso 1 1 calc R . . . .
C127 C 0.8378(8) 0.9179(8) 0.3501(7) 0.057(3) Uani 1 1 d . . . . .
H127 H 0.8934 0.9226 0.3721 0.068 Uiso 1 1 calc R . . . .
C128 C 0.7409(9) 0.9848(7) 0.3489(7) 0.051(3) Uani 1 1 d . . . . .
H128 H 0.7353 1.0324 0.3693 0.061 Uiso 1 1 calc R . . . .
C129 C 0.6564(7) 0.9798(6) 0.3183(6) 0.041(2) Uani 1 1 d . . . . .
H129 H 0.5926 1.0223 0.3187 0.049 Uiso 1 1 calc R . . . .
C130 C 0.6711(7) 0.9077(5) 0.2865(5) 0.0310(17) Uani 1 1 d . . . . .
C141 C 0.2484(6) 0.8328(5) 0.3695(4) 0.0272(16) Uani 1 1 d . . . . .
H14A H 0.2692 0.8582 0.4069 0.033 Uiso 1 1 calc R . . . .
H14B H 0.1732 0.8576 0.3674 0.033 Uiso 1 1 calc R . . . .
C143 C 0.3739(7) 0.6921(5) 0.3854(4) 0.0299(17) Uani 1 1 d . . . . .
H143 H 0.4336 0.7022 0.3729 0.036 Uiso 1 1 calc R . . . .
C145 C 0.2716(7) 0.6310(6) 0.4187(4) 0.0316(18) Uani 1 1 d . . . . .
C146 C 0.2267(8) 0.5756(6) 0.4383(5) 0.038(2) Uani 1 1 d . . . . .
H146 H 0.2674 0.5224 0.4456 0.046 Uiso 1 1 calc R . . . .
C147 C 0.1197(9) 0.6035(6) 0.4460(5) 0.041(2) Uani 1 1 d . . . . .
H147 H 0.0876 0.5682 0.4591 0.049 Uiso 1 1 calc R . . . .
C148 C 0.0573(8) 0.6836(6) 0.4348(5) 0.037(2) Uani 1 1 d . . . . .
H148 H -0.0148 0.6999 0.4402 0.044 Uiso 1 1 calc R . . . .
C149 C 0.1007(7) 0.7378(6) 0.4160(4) 0.0305(17) Uani 1 1 d . . . . .
H149 H 0.0597 0.7910 0.4092 0.037 Uiso 1 1 calc R . . . .
C161 C 0.2753(6) 0.8208(5) 0.1057(4) 0.0283(17) Uani 1 1 d . . . . .
H16A H 0.2002 0.8476 0.1053 0.034 Uiso 1 1 calc R . . . .
H16B H 0.3059 0.8410 0.0666 0.034 Uiso 1 1 calc R . . . .
C163 C 0.3991(6) 0.6782(5) 0.0955(4) 0.0251(15) Uani 1 1 d . . . . .
H163 H 0.4589 0.6885 0.1020 0.030 Uiso 1 1 calc R . . . .
C165 C 0.2957(7) 0.6154(5) 0.0771(4) 0.0291(17) Uani 1 1 d . . . . .
C166 C 0.2524(6) 0.5603(5) 0.0668(4) 0.0288(17) Uani 1 1 d . . . . .
H166 H 0.2935 0.5065 0.0627 0.035 Uiso 1 1 calc R . . . .
C167 C 0.1446(7) 0.5874(6) 0.0627(4) 0.0326(18) Uani 1 1 d . . . . .
H167 H 0.1128 0.5514 0.0555 0.039 Uiso 1 1 calc R . . . .
C168 C 0.0839(7) 0.6684(6) 0.0693(4) 0.0319(18) Uani 1 1 d . . . . .
H168 H 0.0119 0.6849 0.0675 0.038 Uiso 1 1 calc R . . . .
C169 C 0.1270(7) 0.7255(5) 0.0785(4) 0.0282(17) Uani 1 1 d . . . . .
H169 H 0.0861 0.7794 0.0814 0.034 Uiso 1 1 calc R . . . .
F238 F 0.8348(10) 0.5138(6) 0.0863(6) 0.060(3) Uani 0.687(19) 1 d . U . A 1
F239 F 0.6692(11) 0.7248(6) 0.0507(8) 0.070(4) Uani 0.687(19) 1 d . U . A 1
F240 F 0.7853(12) 0.6030(8) -0.0288(6) 0.050(3) Uani 0.687(19) 1 d . U . A 1
F241 F 0.7249(13) 0.6340(9) 0.1652(6) 0.056(3) Uani 0.687(19) 1 d . U . A 1
F242 F 0.8689(12) 0.6461(11) 0.0762(7) 0.064(4) Uani 0.687(19) 1 d . U . A 1
F243 F 0.6390(9) 0.5900(8) 0.0593(6) 0.051(3) Uani 0.687(19) 1 d . U . A 1
F232 F 0.887(2) 0.533(2) 0.060(2) 0.088(10) Uani 0.313(19) 1 d . U . A 2
F233 F 0.6293(19) 0.7015(16) 0.0888(16) 0.064(7) Uani 0.313(19) 1 d . U . A 2
F234 F 0.743(3) 0.637(3) -0.0214(17) 0.069(9) Uani 0.313(19) 1 d . U . A 2
F235 F 0.765(3) 0.596(2) 0.1695(17) 0.062(7) Uani 0.313(19) 1 d . U . A 2
F236 F 0.823(2) 0.6917(19) 0.0825(13) 0.048(6) Uani 0.313(19) 1 d . U . A 2
F237 F 0.686(2) 0.5477(18) 0.0682(12) 0.048(6) Uani 0.313(19) 1 d . U . A 2
Sb21 Sb 0.0000 1.0000 0.5000 0.0386(2) Uani 1 2 d S T P . .
F212 F -0.0307(5) 1.0192(4) 0.5960(3) 0.0575(18) Uani 1 1 d . . . . .
F213 F 0.0237(6) 0.8930(4) 0.5139(4) 0.067(2) Uani 1 1 d . . . . .
F214 F 0.1419(5) 0.9795(4) 0.5125(3) 0.0520(15) Uani 1 1 d . . . . .
Sb22 Sb 1.0000 0.0000 0.0000 0.03202(19) Uani 1 2 d S T P . .
F222 F 0.9457(6) 0.1098(4) -0.0102(4) 0.0620(19) Uani 1 1 d . . . . .
F223 F 0.8782(7) -0.0041(6) -0.0322(6) 0.090(3) Uani 1 1 d . . . . .
F224 F 0.9432(7) 0.0110(5) 0.0920(4) 0.080(3) Uani 1 1 d . . . . .
N251 N 0.6535(9) 0.9583(7) 0.1057(6) 0.066(3) Uani 1 1 d . . . . .
C252 C 0.7362(9) 0.9181(7) 0.1056(6) 0.046(2) Uani 1 1 d . . . . .
C253 C 0.8456(9) 0.8647(8) 0.1053(7) 0.058(3) Uani 1 1 d . . . . .
H25A H 0.8810 0.8714 0.0625 0.086 Uiso 1 1 calc GR . . . .
H25B H 0.8499 0.8107 0.1088 0.086 Uiso 1 1 calc GR . . . .
H25C H 0.8776 0.8768 0.1444 0.086 Uiso 1 1 calc GR . . . .
N254 N 0.3166(12) 0.1404(9) 0.2376(10) 0.093(5) Uani 1 1 d . . . . .
C255 C 0.2559(12) 0.1136(9) 0.2352(9) 0.071(4) Uani 1 1 d . . . . .
C256 C 0.1790(12) 0.0790(9) 0.2314(12) 0.088(6) Uani 1 1 d . . . . .
H25D H 0.1274 0.1092 0.1997 0.132 Uiso 1 1 calc GR . . . .
H25E H 0.1463 0.0794 0.2771 0.132 Uiso 1 1 calc GR . . . .
H25F H 0.2117 0.0253 0.2148 0.132 Uiso 1 1 calc GR . . . .
N257 N 0.5704(9) 0.3452(7) 0.2562(6) 0.060(3) Uani 1 1 d . . . . .
C258 C 0.5515(9) 0.2893(9) 0.2622(6) 0.055(3) Uani 1 1 d . . . . .
C259 C 0.5323(13) 0.2155(10) 0.2698(8) 0.071(4) Uani 1 1 d . . . . .
H25G H 0.5009 0.2070 0.2288 0.106 Uiso 1 1 calc GR . . . .
H25H H 0.4863 0.2192 0.3102 0.106 Uiso 1 1 calc GR . . . .
H25I H 0.5971 0.1718 0.2755 0.106 Uiso 1 1 calc GR . . . .
N260 N 0.4944(14) 0.6418(12) 0.2434(8) 0.111(6) Uani 1 1 d . U . . .
C261 C 0.5630(12) 0.5828(11) 0.2422(7) 0.069(3) Uani 1 1 d . U . . .
C262 C 0.6463(12) 0.5085(10) 0.2407(7) 0.070(3) Uani 1 1 d . U . . .
H26A H 0.6867 0.5027 0.1972 0.105 Uiso 1 1 calc GR U . . .
H26B H 0.6193 0.4669 0.2448 0.105 Uiso 1 1 calc GR U . . .
H26C H 0.6896 0.5052 0.2790 0.105 Uiso 1 1 calc GR U . . .


_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
Sb20 F202 1.848(8) . ?
Sb20 F203 1.861(8) . ?
Sb20 F204 1.883(8) . ?
Sb20 F205 1.868(7) . ?
Sb20 F206 1.830(10) . ?
Sb20 F207 1.865(8) . ?
Sb23 F238 1.845(10) . ?
Sb23 F239 1.883(10) . ?
Sb23 F240 1.898(11) . ?
Sb23 F241 1.862(11) . ?
Sb23 F242 1.841(11) . ?
Sb23 F243 1.880(10) . ?
Sb23 F232 1.92(3) . ?
Sb23 F233 1.85(2) . ?
Sb23 F234 1.76(3) . ?
Sb23 F235 1.96(3) . ?
Sb23 F236 1.92(2) . ?
Sb23 F237 1.87(2) . ?
Ag1 N44 2.098(7) . ?
Ag1 N124 2.098(7) . ?
Ag2 N24 2.088(7) . ?
Ag2 N144 2.095(7) . ?
Ag3 Ag3 3.2571(12) 2_665 ?
Ag3 N64 2.096(7) . ?
Ag3 N164 2.083(7) . ?
N22 C21 1.477(10) . ?
N22 C23 1.333(12) . ?
N22 C30 1.380(13) . ?
N24 C23 1.323(12) . ?
N24 C25 1.395(13) . ?
N42 C41 1.467(11) . ?
N42 C43 1.343(11) . ?
N42 C50 1.387(12) . ?
N44 C43 1.327(12) . ?
N44 C45 1.386(11) . ?
N62 C61 1.490(10) . ?
N62 C63 1.338(11) . ?
N62 C70 1.384(11) . ?
N64 C63 1.307(11) . ?
N64 C65 1.398(12) . ?
N122 C121 1.469(10) . ?
N122 C123 1.356(11) . ?
N122 C130 1.382(11) . ?
N124 C123 1.308(11) . ?
N124 C125 1.405(12) . ?
N142 C01G 1.386(11) . ?
N142 C141 1.490(10) . ?
N142 C143 1.334(11) . ?
N144 C143 1.326(12) . ?
N144 C145 1.378(12) . ?
N162 C017 1.383(11) . ?
N162 C161 1.482(11) . ?
N162 C163 1.344(11) . ?
N164 C163 1.335(11) . ?
N164 C165 1.387(11) . ?
C1 C2 1.397(12) . ?
C1 C6 1.389(12) . ?
C1 C7 1.527(12) . ?
C01G C145 1.393(12) . ?
C01G C149 1.396(12) . ?
C2 C3 1.389(13) . ?
C2 C21 1.539(11) . ?
C3 C4 1.409(13) . ?
C3 C9 1.511(13) . ?
C4 C5 1.406(13) . ?
C4 C41 1.522(12) . ?
C5 C6 1.404(12) . ?
C5 C11 1.521(12) . ?
C6 C61 1.523(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.559(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.546(15) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.518(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C017 C165 1.414(12) . ?
C017 C169 1.389(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23 0.9300 . ?
C25 C26 1.379(14) . ?
C25 C30 1.388(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(15) . ?
C27 H27 0.9300 . ?
C27 C28 1.396(15) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(15) . ?
C29 H29 0.9300 . ?
C29 C30 1.413(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 H43 0.9300 . ?
C45 C46 1.388(13) . ?
C45 C50 1.395(12) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(13) . ?
C47 H47 0.9300 . ?
C47 C48 1.397(14) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(14) . ?
C49 H49 0.9300 . ?
C49 C50 1.402(12) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C63 H63 0.9300 . ?
C65 C66 1.379(12) . ?
C65 C70 1.401(11) . ?
C66 H66 0.9300 . ?
C66 C67 1.404(14) . ?
C67 H67 0.9300 . ?
C67 C68 1.388(14) . ?
C68 H68 0.9300 . ?
C68 C69 1.398(13) . ?
C69 H69 0.9300 . ?
C69 C70 1.391(13) . ?
C101 C102 1.392(12) . ?
C101 C106 1.396(12) . ?
C101 C107 1.530(11) . ?
C102 C103 1.408(12) . ?
C102 C121 1.512(12) . ?
C103 C104 1.401(13) . ?
C103 C109 1.518(12) . ?
C104 C105 1.401(12) . ?
C104 C141 1.519(11) . ?
C105 C106 1.399(11) . ?
C105 C111 1.497(11) . ?
C106 C161 1.518(12) . ?
C107 H10D 0.9700 . ?
C107 H10E 0.9700 . ?
C107 C108 1.533(12) . ?
C108 H10F 0.9600 . ?
C108 H10G 0.9600 . ?
C108 H10H 0.9600 . ?
C109 H10I 0.9700 . ?
C109 H10J 0.9700 . ?
C109 C110 1.538(16) . ?
C110 H11C 0.9600 . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C111 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C111 C112 1.530(12) . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C112 H11J 0.9600 . ?
C121 H12D 0.9700 . ?
C121 H12E 0.9700 . ?
C123 H123 0.9300 . ?
C125 C126 1.373(13) . ?
C125 C130 1.405(12) . ?
C126 H126 0.9300 . ?
C126 C127 1.379(16) . ?
C127 H127 0.9300 . ?
C127 C128 1.435(17) . ?
C128 H128 0.9300 . ?
C128 C129 1.372(15) . ?
C129 H129 0.9300 . ?
C129 C130 1.394(14) . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C143 H143 0.9300 . ?
C145 C146 1.403(14) . ?
C146 H146 0.9300 . ?
C146 C147 1.376(15) . ?
C147 H147 0.9300 . ?
C147 C148 1.406(15) . ?
C148 H148 0.9300 . ?
C148 C149 1.367(13) . ?
C149 H149 0.9300 . ?
C161 H16A 0.9700 . ?
C161 H16B 0.9700 . ?
C163 H163 0.9300 . ?
C165 C166 1.367(13) . ?
C166 H166 0.9300 . ?
C166 C167 1.394(12) . ?
C167 H167 0.9300 . ?
C167 C168 1.399(14) . ?
C168 H168 0.9300 . ?
C168 C169 1.394(13) . ?
C169 H169 0.9300 . ?
Sb21 F212 1.869(6) 2_576 ?
Sb21 F212 1.869(6) . ?
Sb21 F213 1.861(7) 2_576 ?
Sb21 F213 1.861(7) . ?
Sb21 F214 1.888(6) 2_576 ?
Sb21 F214 1.888(6) . ?
Sb22 F222 1.859(6) 2_755 ?
Sb22 F222 1.859(6) . ?
Sb22 F223 1.857(7) 2_755 ?
Sb22 F223 1.857(7) . ?
Sb22 F224 1.868(7) 2_755 ?
Sb22 F224 1.868(7) . ?
N251 C252 1.104(16) . ?
C252 C253 1.462(15) . ?
C253 H25A 0.9600 . ?
C253 H25B 0.9600 . ?
C253 H25C 0.9600 . ?
N254 C255 1.12(2) . ?
C255 C256 1.43(2) . ?
C256 H25D 0.9600 . ?
C256 H25E 0.9600 . ?
C256 H25F 0.9600 . ?
N257 C258 1.143(18) . ?
C258 C259 1.46(2) . ?
C259 H25G 0.9600 . ?
C259 H25H 0.9600 . ?
C259 H25I 0.9600 . ?
N260 C261 1.13(2) . ?
C261 C262 1.41(2) . ?
C262 H26A 0.9600 . ?
C262 H26B 0.9600 . ?
C262 H26C 0.9600 . ?

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
F202 Sb20 F203 88.7(4) . . ?
F202 Sb20 F204 90.5(4) . . ?
F202 Sb20 F205 91.2(4) . . ?
F202 Sb20 F207 178.5(4) . . ?
F203 Sb20 F204 88.4(4) . . ?
F203 Sb20 F205 178.8(4) . . ?
F203 Sb20 F207 89.8(4) . . ?
F205 Sb20 F204 90.5(4) . . ?
F206 Sb20 F202 89.5(5) . . ?
F206 Sb20 F203 90.8(5) . . ?
F206 Sb20 F204 179.2(4) . . ?
F206 Sb20 F205 90.4(5) . . ?
F206 Sb20 F207 90.5(5) . . ?
F207 Sb20 F204 89.4(4) . . ?
F207 Sb20 F205 90.3(4) . . ?
F238 Sb23 F239 178.1(6) . . ?
F238 Sb23 F240 91.1(5) . . ?
F238 Sb23 F241 88.8(6) . . ?
F238 Sb23 F243 89.4(6) . . ?
F239 Sb23 F240 88.6(6) . . ?
F241 Sb23 F239 91.5(6) . . ?
F241 Sb23 F240 179.8(8) . . ?
F241 Sb23 F243 91.6(6) . . ?
F242 Sb23 F238 90.4(7) . . ?
F242 Sb23 F239 91.4(7) . . ?
F242 Sb23 F240 89.9(6) . . ?
F242 Sb23 F241 89.9(6) . . ?
F242 Sb23 F243 178.5(6) . . ?
F243 Sb23 F239 88.8(6) . . ?
F243 Sb23 F240 88.6(6) . . ?
F232 Sb23 F235 84.7(16) . . ?
F232 Sb23 F236 90.1(14) . . ?
F233 Sb23 F232 173.2(14) . . ?
F233 Sb23 F235 88.7(14) . . ?
F233 Sb23 F236 87.9(12) . . ?
F233 Sb23 F237 90.2(12) . . ?
F234 Sb23 F232 95.5(17) . . ?
F234 Sb23 F233 91.1(16) . . ?
F234 Sb23 F235 178.3(15) . . ?
F234 Sb23 F236 94.1(14) . . ?
F234 Sb23 F237 92.8(15) . . ?
F236 Sb23 F235 87.6(12) . . ?
F237 Sb23 F232 91.0(14) . . ?
F237 Sb23 F235 85.5(12) . . ?
F237 Sb23 F236 172.9(10) . . ?
N44 Ag1 N124 173.7(3) . . ?
N24 Ag2 N144 174.5(3) . . ?
N64 Ag3 Ag3 100.02(19) . 2_665 ?
N164 Ag3 Ag3 82.8(2) . 2_665 ?
N164 Ag3 N64 172.8(3) . . ?
C23 N22 C21 127.6(8) . . ?
C23 N22 C30 106.2(7) . . ?
C30 N22 C21 126.2(8) . . ?
C23 N24 Ag2 132.6(7) . . ?
C23 N24 C25 105.2(8) . . ?
C25 N24 Ag2 122.1(6) . . ?
C43 N42 C41 128.1(8) . . ?
C43 N42 C50 107.5(8) . . ?
C50 N42 C41 124.4(7) . . ?
C43 N44 Ag1 126.5(6) . . ?
C43 N44 C45 106.1(7) . . ?
C45 N44 Ag1 127.3(6) . . ?
C63 N62 C61 127.3(7) . . ?
C63 N62 C70 106.8(7) . . ?
C70 N62 C61 125.9(7) . . ?
C63 N64 Ag3 131.3(6) . . ?
C63 N64 C65 105.9(7) . . ?
C65 N64 Ag3 122.7(6) . . ?
C123 N122 C121 128.3(7) . . ?
C123 N122 C130 107.0(7) . . ?
C130 N122 C121 124.4(7) . . ?
C123 N124 Ag1 131.6(6) . . ?
C123 N124 C125 105.7(7) . . ?
C125 N124 Ag1 122.7(6) . . ?
C01G N142 C141 126.0(7) . . ?
C143 N142 C01G 107.8(7) . . ?
C143 N142 C141 126.2(7) . . ?
C143 N144 Ag2 126.8(6) . . ?
C143 N144 C145 106.4(7) . . ?
C145 N144 Ag2 126.7(6) . . ?
C017 N162 C161 126.5(7) . . ?
C163 N162 C017 107.6(7) . . ?
C163 N162 C161 125.9(7) . . ?
C163 N164 Ag3 128.4(6) . . ?
C163 N164 C165 106.8(7) . . ?
C165 N164 Ag3 124.8(6) . . ?
C2 C1 C7 120.2(7) . . ?
C6 C1 C2 120.3(8) . . ?
C6 C1 C7 119.3(7) . . ?
N142 C01G C145 105.5(7) . . ?
N142 C01G C149 132.7(8) . . ?
C145 C01G C149 121.8(8) . . ?
C1 C2 C21 119.8(8) . . ?
C3 C2 C1 120.9(8) . . ?
C3 C2 C21 119.1(8) . . ?
C2 C3 C4 118.6(8) . . ?
C2 C3 C9 122.2(9) . . ?
C4 C3 C9 119.2(9) . . ?
C3 C4 C41 118.9(8) . . ?
C5 C4 C3 120.7(8) . . ?
C5 C4 C41 120.2(8) . . ?
C4 C5 C11 120.1(8) . . ?
C6 C5 C4 119.3(8) . . ?
C6 C5 C11 120.6(8) . . ?
C1 C6 C5 119.9(8) . . ?
C1 C6 C61 119.7(7) . . ?
C5 C6 C61 120.3(7) . . ?
C1 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
C1 C7 C8 112.0(7) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.2 . . ?
C3 C9 H9B 109.2 . . ?
C3 C9 C10 112.2(9) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.0 . . ?
C5 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C5 112.8(8) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N162 C017 C165 106.2(7) . . ?
N162 C017 C169 132.7(8) . . ?
C169 C017 C165 121.1(8) . . ?
N22 C21 C2 113.6(6) . . ?
N22 C21 H21A 108.8 . . ?
N22 C21 H21B 108.8 . . ?
C2 C21 H21A 108.8 . . ?
C2 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N22 C23 H23 123.2 . . ?
N24 C23 N22 113.6(9) . . ?
N24 C23 H23 123.2 . . ?
C26 C25 N24 130.4(9) . . ?
C26 C25 C30 121.6(9) . . ?
C30 C25 N24 108.0(8) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 C25 116.7(9) . . ?
C27 C26 H26 121.7 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(10) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.1(10) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 122.2 . . ?
C28 C29 C30 115.5(9) . . ?
C30 C29 H29 122.2 . . ?
N22 C30 C25 107.0(8) . . ?
N22 C30 C29 131.1(8) . . ?
C25 C30 C29 121.9(9) . . ?
N42 C41 C4 114.2(7) . . ?
N42 C41 H41A 108.7 . . ?
N42 C41 H41B 108.7 . . ?
C4 C41 H41A 108.7 . . ?
C4 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N42 C43 H43 124.0 . . ?
N44 C43 N42 112.1(8) . . ?
N44 C43 H43 124.0 . . ?
N44 C45 C46 130.1(8) . . ?
N44 C45 C50 108.7(7) . . ?
C46 C45 C50 121.2(8) . . ?
C45 C46 H46 121.3 . . ?
C47 C46 C45 117.5(8) . . ?
C47 C46 H46 121.3 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.2(9) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 118.8 . . ?
C49 C48 C47 122.3(9) . . ?
C49 C48 H48 118.8 . . ?
C48 C49 H49 122.1 . . ?
C48 C49 C50 115.9(9) . . ?
C50 C49 H49 122.1 . . ?
N42 C50 C45 105.6(7) . . ?
N42 C50 C49 132.4(9) . . ?
C45 C50 C49 121.9(8) . . ?
N62 C61 C6 112.6(6) . . ?
N62 C61 H61A 109.1 . . ?
N62 C61 H61B 109.1 . . ?
C6 C61 H61A 109.1 . . ?
C6 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
N62 C63 H63 123.3 . . ?
N64 C63 N62 113.4(8) . . ?
N64 C63 H63 123.3 . . ?
N64 C65 C70 107.8(7) . . ?
C66 C65 N64 130.1(8) . . ?
C66 C65 C70 122.1(8) . . ?
C65 C66 H66 121.3 . . ?
C65 C66 C67 117.4(8) . . ?
C67 C66 H66 121.3 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.2(9) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 118.6 . . ?
C67 C68 C69 122.8(9) . . ?
C69 C68 H68 118.6 . . ?
C68 C69 H69 121.8 . . ?
C70 C69 C68 116.4(8) . . ?
C70 C69 H69 121.8 . . ?
N62 C70 C65 106.0(7) . . ?
N62 C70 C69 132.8(8) . . ?
C69 C70 C65 121.1(8) . . ?
C102 C101 C106 119.6(7) . . ?
C102 C101 C107 119.5(7) . . ?
C106 C101 C107 120.9(7) . . ?
C101 C102 C103 120.8(8) . . ?
C101 C102 C121 121.0(7) . . ?
C103 C102 C121 118.1(8) . . ?
C102 C103 C109 120.2(8) . . ?
C104 C103 C102 118.9(8) . . ?
C104 C103 C109 120.8(8) . . ?
C103 C104 C105 120.3(7) . . ?
C103 C104 C141 120.0(8) . . ?
C105 C104 C141 119.7(8) . . ?
C104 C105 C111 120.3(7) . . ?
C106 C105 C104 119.8(8) . . ?
C106 C105 C111 119.8(7) . . ?
C101 C106 C105 120.2(8) . . ?
C101 C106 C161 120.7(7) . . ?
C105 C106 C161 119.1(7) . . ?
C101 C107 H10D 108.8 . . ?
C101 C107 H10E 108.8 . . ?
C101 C107 C108 113.7(7) . . ?
H10D C107 H10E 107.7 . . ?
C108 C107 H10D 108.8 . . ?
C108 C107 H10E 108.8 . . ?
C107 C108 H10F 109.5 . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10F C108 H10G 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C103 C109 H10I 109.2 . . ?
C103 C109 H10J 109.2 . . ?
C103 C109 C110 112.0(9) . . ?
H10I C109 H10J 107.9 . . ?
C110 C109 H10I 109.2 . . ?
C110 C109 H10J 109.2 . . ?
C109 C110 H11C 109.5 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11C C110 H11D 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C105 C111 H11F 109.4 . . ?
C105 C111 H11G 109.4 . . ?
C105 C111 C112 111.1(7) . . ?
H11F C111 H11G 108.0 . . ?
C112 C111 H11F 109.4 . . ?
C112 C111 H11G 109.4 . . ?
C111 C112 H11H 109.5 . . ?
C111 C112 H11I 109.5 . . ?
C111 C112 H11J 109.5 . . ?
H11H C112 H11I 109.5 . . ?
H11H C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
N122 C121 C102 114.8(7) . . ?
N122 C121 H12D 108.6 . . ?
N122 C121 H12E 108.6 . . ?
C102 C121 H12D 108.6 . . ?
C102 C121 H12E 108.6 . . ?
H12D C121 H12E 107.5 . . ?
N122 C123 H123 123.4 . . ?
N124 C123 N122 113.2(8) . . ?
N124 C123 H123 123.4 . . ?
N124 C125 C130 108.3(8) . . ?
C126 C125 N124 130.6(8) . . ?
C126 C125 C130 121.1(9) . . ?
C125 C126 H126 121.2 . . ?
C125 C126 C127 117.6(9) . . ?
C127 C126 H126 121.2 . . ?
C126 C127 H127 119.4 . . ?
C126 C127 C128 121.2(10) . . ?
C128 C127 H127 119.4 . . ?
C127 C128 H128 119.4 . . ?
C129 C128 C127 121.2(10) . . ?
C129 C128 H128 119.4 . . ?
C128 C129 H129 121.8 . . ?
C128 C129 C130 116.5(9) . . ?
C130 C129 H129 121.8 . . ?
N122 C130 C125 105.8(8) . . ?
N122 C130 C129 131.8(8) . . ?
C129 C130 C125 122.4(8) . . ?
N142 C141 C104 112.1(6) . . ?
N142 C141 H14A 109.2 . . ?
N142 C141 H14B 109.2 . . ?
C104 C141 H14A 109.2 . . ?
C104 C141 H14B 109.2 . . ?
H14A C141 H14B 107.9 . . ?
N142 C143 H143 124.1 . . ?
N144 C143 N142 111.7(8) . . ?
N144 C143 H143 124.1 . . ?
N144 C145 C01G 108.6(8) . . ?
N144 C145 C146 130.7(9) . . ?
C01G C145 C146 120.6(9) . . ?
C145 C146 H146 121.5 . . ?
C147 C146 C145 116.9(9) . . ?
C147 C146 H146 121.5 . . ?
C146 C147 H147 118.9 . . ?
C146 C147 C148 122.1(9) . . ?
C148 C147 H147 118.9 . . ?
C147 C148 H148 119.4 . . ?
C149 C148 C147 121.2(9) . . ?
C149 C148 H148 119.4 . . ?
C01G C149 H149 121.3 . . ?
C148 C149 C01G 117.4(9) . . ?
C148 C149 H149 121.3 . . ?
N162 C161 C106 113.3(6) . . ?
N162 C161 H16A 108.9 . . ?
N162 C161 H16B 108.9 . . ?
C106 C161 H16A 108.9 . . ?
C106 C161 H16B 108.9 . . ?
H16A C161 H16B 107.7 . . ?
N162 C163 H163 124.1 . . ?
N164 C163 N162 111.8(7) . . ?
N164 C163 H163 124.1 . . ?
N164 C165 C017 107.6(8) . . ?
C166 C165 N164 130.5(8) . . ?
C166 C165 C017 121.9(8) . . ?
C165 C166 H166 121.1 . . ?
C165 C166 C167 117.7(8) . . ?
C167 C166 H166 121.1 . . ?
C166 C167 H167 119.8 . . ?
C166 C167 C168 120.4(8) . . ?
C168 C167 H167 119.8 . . ?
C167 C168 H168 118.7 . . ?
C169 C168 C167 122.6(8) . . ?
C169 C168 H168 118.7 . . ?
C017 C169 C168 116.3(8) . . ?
C017 C169 H169 121.9 . . ?
C168 C169 H169 121.9 . . ?
F212 Sb21 F212 180.0 2_576 . ?
F212 Sb21 F214 90.4(3) 2_576 2_576 ?
F212 Sb21 F214 89.6(3) . 2_576 ?
F212 Sb21 F214 89.6(3) 2_576 . ?
F212 Sb21 F214 90.4(3) . . ?
F213 Sb21 F212 90.2(4) 2_576 2_576 ?
F213 Sb21 F212 89.8(4) 2_576 . ?
F213 Sb21 F212 89.8(4) . 2_576 ?
F213 Sb21 F212 90.2(4) . . ?
F213 Sb21 F213 180.0 2_576 . ?
F213 Sb21 F214 89.6(3) . 2_576 ?
F213 Sb21 F214 90.4(3) 2_576 2_576 ?
F213 Sb21 F214 89.6(3) 2_576 . ?
F213 Sb21 F214 90.4(3) . . ?
F214 Sb21 F214 180.0 2_576 . ?
F222 Sb22 F222 180.0 2_755 . ?
F222 Sb22 F224 89.9(3) . . ?
F222 Sb22 F224 89.9(3) 2_755 2_755 ?
F222 Sb22 F224 90.1(3) 2_755 . ?
F222 Sb22 F224 90.1(3) . 2_755 ?
F223 Sb22 F222 89.6(4) . . ?
F223 Sb22 F222 89.6(4) 2_755 2_755 ?
F223 Sb22 F222 90.4(4) 2_755 . ?
F223 Sb22 F222 90.4(4) . 2_755 ?
F223 Sb22 F223 180.0 . 2_755 ?
F223 Sb22 F224 90.3(5) 2_755 2_755 ?
F223 Sb22 F224 89.7(5) 2_755 . ?
F223 Sb22 F224 90.3(5) . . ?
F223 Sb22 F224 89.7(5) . 2_755 ?
F224 Sb22 F224 180.0 2_755 . ?
N251 C252 C253 179.7(17) . . ?
C252 C253 H25A 109.5 . . ?
C252 C253 H25B 109.5 . . ?
C252 C253 H25C 109.5 . . ?
H25A C253 H25B 109.5 . . ?
H25A C253 H25C 109.5 . . ?
H25B C253 H25C 109.5 . . ?
N254 C255 C256 179(2) . . ?
C255 C256 H25D 109.5 . . ?
C255 C256 H25E 109.5 . . ?
C255 C256 H25F 109.5 . . ?
H25D C256 H25E 109.5 . . ?
H25D C256 H25F 109.5 . . ?
H25E C256 H25F 109.5 . . ?
N257 C258 C259 177.4(14) . . ?
C258 C259 H25G 109.5 . . ?
C258 C259 H25H 109.5 . . ?
C258 C259 H25I 109.5 . . ?
H25G C259 H25H 109.5 . . ?
H25G C259 H25I 109.5 . . ?
H25H C259 H25I 109.5 . . ?
N260 C261 C262 179(2) . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 163 12 ' '
2 0.312 0.318 0.354 9 -1 ' '
3 0.375 0.127 0.025 15 -1 ' '
4 0.625 0.873 0.975 15 -1 ' '
5 0.688 0.682 0.646 9 -1 ' '

_platon_squeeze_void_probe_radius 1.20

_ins_header                      
;
TITL OHI-132_numabs in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  13.857497  18.156888  19.112171  88.9036  86.7632  68.0149
ZERR    2.00   0.000269   0.000447   0.000349   0.0017   0.0015   0.0021
LATT  1
SFAC C H N F Ag Sb
UNIT 160.00 168.00 32.00 36.00 6.00 6.00
TREF
HKLF 4
END
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.263
_oxdiff_exptl_absorpt_empirical_full_min 0.799
####################################################################### 
# 
# 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_3-Ag-3_SbF6
_database_code_depnum_ccdc_archive 'CCDC 2126436'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT308_3-Ag-3_SbF6         
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Ag2 Check 
RESPONSE: Atom Ag2 is bonded to two atoms, 
N24 and the symmetry generated N24. Due to 
the high symmetry of the structure Ag2 is 
disordered over four symmetry defined positions 
and therefore modelled as Part -1 to prevent 
OLEX generating bonds between the four 
occurences of Ag2. This however, also prevents 
the bond with the symmetry generated N24 being 
detected by checkcif. Visual confirmation of the 
complete cage confirms this checkcif alert is 
erroneous.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H60 Ag3 N12, F6 Sb'
_chemical_formula_sum            'C66 H60 Ag3 F6 N12 Sb'
_chemical_formula_weight         1580.62
_chemical_melting_point          ?
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'
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'
Sb Sb -0.0562 5.8946 '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      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   27.15620(10)
_cell_length_b                   27.15620(10)
_cell_length_c                   19.7887(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14593.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23218
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.8680
_cell_measurement_theta_min      2.2720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.765
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 13 -1 0.0267
8 -11 8 0.0983
-4 -16 5 0.0518
-12 -13 0 0.0259
-15 -7 4 0.0582
0 3 13 0.1782
15 9 0 0.0286
7 1 -12 0.1605
12 -13 1 0.0267

_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.053
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
-11.9482 13.0240 -0.9839 -0.0746 0.9811 0.2090
7.9766 -11.0266 7.9853 0.6266 -0.7448 -0.1892
-4.0456 -16.0127 4.9837 0.5434 -0.6354 0.5729
-12.0444 -12.9954 -0.0103 0.2091 -0.2666 0.9457
-15.0094 -6.9927 3.9956 0.4920 0.1235 0.8503
0.0469 2.9863 13.0003 0.9656 0.1825 -0.2950
15.0279 8.9892 0.0056 -0.2035 -0.0155 -0.9723
6.9681 1.0074 -11.9981 -0.9829 -0.1965 -0.1689
11.9482 -13.0240 0.9839 0.0746 -0.9811 -0.2090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69353
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.478
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    8.00    --  -42.15  57.00  30.00  101
  2  ω    -75.00  34.00   1.00    8.00    --  -42.15  77.00 120.00  109
  3  ω    -70.00  31.00   1.00    8.00    --  -42.15  57.00 -90.00  101
  4  ω     84.00 178.00   1.00   30.00    --  112.00  30.00  30.00   94
  5  ω     36.00 116.00   1.00   30.00    --  112.00-111.00-120.00   80
  6  ω     40.00 141.00   1.00   30.00    --  112.00 -61.00 -60.00  101
  7  ω     36.00 145.00   1.00   30.00    --  112.00 -77.00  60.00  109
  8  ω     39.00 138.00   1.00   30.00    --  112.00 -45.00 150.00   99
  9  ω     36.00 140.00   1.00   30.00    --  112.00 -30.00  30.00  104
 10  ω     86.00 178.00   1.00   30.00    --  112.00  48.00 114.01   92
 11  ω     36.00 116.00   1.00   30.00    --  112.00-111.00  90.00   80
 12  ω     84.00 178.00   1.00   30.00    --  112.00  30.00 -90.00   94
 13  ω     38.00 121.00   1.00   30.00    --  112.00-123.00 -27.40   83
 14  ω     14.00 115.00   1.00    8.00    --   42.15  57.00-120.00  101
 15  ω     14.00 115.00   1.00    8.00    --   42.15  57.00 120.00  101
 16  ω     14.00 115.00   1.00    8.00    --   42.15  57.00   0.00  101
 17  ω     88.00 150.00   1.00   30.00    --  112.00  37.00-174.16   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0087704000
_diffrn_orient_matrix_UB_12      -0.0080198000
_diffrn_orient_matrix_UB_13      0.0761529000
_diffrn_orient_matrix_UB_21      -0.0298521000
_diffrn_orient_matrix_UB_22      0.0481791000
_diffrn_orient_matrix_UB_23      0.0030815000
_diffrn_orient_matrix_UB_31      -0.0475038000
_diffrn_orient_matrix_UB_32      -0.0287325000
_diffrn_orient_matrix_UB_33      -0.0159225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3480
_reflns_number_total             3961
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.819
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.038
_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)+(0.0820P)²+90.8288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          ?
_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. Others
 Fixed Sof: Ag2(0.25) N22(0.5) N24(0.5) H9A(0.5) H9B(0.5) H9C(0.5) H21A(0.5)
 H21B(0.5) C23(0.5) H23(0.5) C25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5)
 C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5)
 Fixed X: H9A(0.392241) H9B(0.428881) H9C(0.39313)
 Fixed Y: H9A(0.3599) H9B(0.39479) H9C(0.360741)
 Fixed Z: H9A(0.46088) H9B(0.499029) H9C(0.54009)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C26(H26),
 C27(H27), C28(H28), C29(H29)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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
Ag1 Ag 0.30217(2) 0.19783(2) 0.69264(3) 0.04970(17) Uani 1 2 d S T P . .
Ag2 Ag 0.4650(2) 0.0362(2) 0.45841(10) 0.0701(5) Uani 0.25 1 d . . . A -1
N12 N 0.41713(14) 0.30330(14) 0.66630(18) 0.0402(8) Uani 1 1 d . . . . .
N14 N 0.35683(15) 0.25238(15) 0.6966(2) 0.0443(9) Uani 1 1 d . . . . .
N22 N 0.5542(3) 0.1625(3) 0.4739(4) 0.0499(19) Uani 0.5 1 d . . . A -1
N24 N 0.5166(4) 0.0921(4) 0.4567(5) 0.063(2) Uani 0.5 1 d . . . A -1
C1 C 0.46832(17) 0.30384(17) 0.5613(2) 0.0418(9) Uani 1 1 d . . . . .
C2 C 0.50214(17) 0.26467(19) 0.5614(2) 0.0446(10) Uani 1 1 d . . . . .
C3 C 0.5206(3) 0.2470(2) 0.5000 0.0453(15) Uani 1 2 d S T P A .
C6 C 0.4509(2) 0.3233(2) 0.5000 0.0404(13) Uani 1 2 d S T P . .
C7 C 0.5183(2) 0.2417(2) 0.6280(3) 0.0524(12) Uani 1 1 d . . . . .
H7A H 0.5520 0.2502 0.6368 0.079 Uiso 1 1 calc GR . . . .
H7B H 0.5152 0.2065 0.6252 0.079 Uiso 1 1 calc GR . . . .
H7C H 0.4978 0.2538 0.6639 0.079 Uiso 1 1 calc GR . . . .
C9 C 0.4129(3) 0.3632(3) 0.5000 0.0474(15) Uani 1 2 d S T P . .
H9A H 0.3922 0.3599 0.4609 0.071 Uiso 0.5 1 d R . . B -1
H9B H 0.4289 0.3948 0.4990 0.071 Uiso 0.5 1 d R . . C -1
H9C H 0.3931 0.3607 0.5401 0.071 Uiso 0.5 1 d R . . D -1
C11 C 0.45474(17) 0.32893(18) 0.6271(2) 0.0432(10) Uani 1 1 d . . . . .
H11A H 0.4842 0.3320 0.6546 0.052 Uiso 1 1 calc R . . . .
H11B H 0.4431 0.3619 0.6172 0.052 Uiso 1 1 calc R . . . .
C13 C 0.38568(18) 0.26738(18) 0.6473(2) 0.0454(10) Uani 1 1 d . . . . .
H13 H 0.3845 0.2545 0.6037 0.054 Uiso 1 1 calc R . . . .
C15 C 0.36999(17) 0.28060(17) 0.7524(2) 0.0425(10) Uani 1 1 d . . . . .
C16 C 0.35189(18) 0.28021(19) 0.8185(2) 0.0468(10) Uani 1 1 d . . . . .
H16 H 0.3270 0.2588 0.8317 0.056 Uiso 1 1 calc R . . . .
C17 C 0.37273(19) 0.31314(18) 0.8634(2) 0.0478(11) Uani 1 1 d . . . . .
H17 H 0.3617 0.3136 0.9079 0.057 Uiso 1 1 calc R . . . .
C18 C 0.40996(18) 0.34579(18) 0.8439(2) 0.0456(10) Uani 1 1 d . . . . .
H18 H 0.4229 0.3673 0.8758 0.055 Uiso 1 1 calc R . . . .
C19 C 0.42803(16) 0.34708(17) 0.7786(2) 0.0407(9) Uani 1 1 d . . . . .
H19 H 0.4523 0.3692 0.7653 0.049 Uiso 1 1 calc R . . . .
C20 C 0.40754(17) 0.31320(17) 0.7342(2) 0.0400(9) Uani 1 1 d . . . . .
C21 C 0.5641(3) 0.2124(3) 0.5000 0.0541(17) Uani 1 2 d S T P . .
H21A H 0.5901 0.2271 0.4731 0.065 Uiso 0.5 1 calc R . . A -1
H21B H 0.5763 0.2096 0.5459 0.065 Uiso 0.5 1 calc R . . A -1
C23 C 0.5160(4) 0.1337(4) 0.4895(18) 0.059(7) Uani 0.5 1 d . . . A -1
H23 H 0.4916 0.1423 0.5203 0.070 Uiso 0.5 1 calc R . . A -1
C25 C 0.5599(4) 0.0934(5) 0.4167(6) 0.057(2) Uani 0.5 1 d . . . A -1
C26 C 0.5790(4) 0.0589(5) 0.3722(6) 0.063(3) Uani 0.5 1 d . . . A -1
H26 H 0.5634 0.0290 0.3644 0.076 Uiso 0.5 1 calc R . . A -1
C27 C 0.6231(5) 0.0717(5) 0.3397(7) 0.071(3) Uani 0.5 1 d . . . A -1
H27 H 0.6375 0.0495 0.3099 0.086 Uiso 0.5 1 calc R . . A -1
C28 C 0.6453(4) 0.1162(6) 0.3509(7) 0.067(3) Uani 0.5 1 d . . . A -1
H28 H 0.6736 0.1240 0.3267 0.080 Uiso 0.5 1 calc R . . A -1
C29 C 0.6273(4) 0.1499(4) 0.3968(7) 0.058(3) Uani 0.5 1 d . . . A -1
H29 H 0.6439 0.1791 0.4062 0.069 Uiso 0.5 1 calc R . . A -1
C30 C 0.5830(4) 0.1382(4) 0.4285(6) 0.052(2) Uani 0.5 1 d . . . A -1
Sb11 Sb 0.24739(2) 0.25261(2) 0.5000 0.04263(17) Uani 1 4 d S T P . .
F101 F 0.3162(2) 0.2548(2) 0.5000 0.0793(15) Uani 1 2 d S T P . .
F102 F 0.17870(19) 0.2526(2) 0.5000 0.0750(14) Uani 1 2 d S T P . .
F103 F 0.24766(16) 0.25234(16) 0.5944(2) 0.0698(14) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N14 2.099(4) 31 ?
Ag1 N14 2.099(4) . ?
Ag2 N24 2.068(12) . ?
N12 C11 1.459(6) . ?
N12 C13 1.350(6) . ?
N12 C20 1.394(6) . ?
N14 C13 1.317(6) . ?
N14 C15 1.391(6) . ?
N22 C21 1.475(11) . ?
N22 C23 1.338(16) . ?
N22 C30 1.362(13) . ?
N24 C23 1.30(2) . ?
N24 C25 1.417(15) . ?
C1 C2 1.405(7) . ?
C1 C6 1.405(6) . ?
C1 C11 1.516(6) . ?
C2 C3 1.400(6) . ?
C2 C7 1.522(7) . ?
C3 C2 1.400(6) 18_556 ?
C3 C21 1.508(10) . ?
C6 C1 1.405(6) 18_556 ?
C6 C9 1.498(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.960(4) . ?
C9 H9B 0.961(7) . ?
C9 H9C 0.960(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13 0.9300 . ?
C15 C16 1.397(7) . ?
C15 C20 1.398(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23 0.9300 . ?
C25 C26 1.386(15) . ?
C25 C30 1.388(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.403(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.37(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(16) . ?
Sb11 F101 1.870(5) . ?
Sb11 F101 1.870(5) 31 ?
Sb11 F102 1.865(5) 31 ?
Sb11 F102 1.865(5) . ?
Sb11 F103 1.868(5) 18_556 ?
Sb11 F103 1.868(5) . ?

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
N14 Ag1 N14 175.7(2) 31 . ?
C13 N12 C11 129.7(4) . . ?
C13 N12 C20 106.9(4) . . ?
C20 N12 C11 123.4(4) . . ?
C13 N14 Ag1 127.7(3) . . ?
C13 N14 C15 105.4(4) . . ?
C15 N14 Ag1 126.9(3) . . ?
C23 N22 C21 126.8(12) . . ?
C23 N22 C30 108.2(13) . . ?
C30 N22 C21 125.0(8) . . ?
C23 N24 Ag2 128.3(10) . . ?
C23 N24 C25 105.5(12) . . ?
C25 N24 Ag2 126.1(8) . . ?
C2 C1 C11 119.8(4) . . ?
C6 C1 C2 120.4(5) . . ?
C6 C1 C11 119.4(4) . . ?
C1 C2 C7 120.0(4) . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 C7 120.5(5) . . ?
C2 C3 C2 120.5(6) . 18_556 ?
C2 C3 C21 119.6(3) . . ?
C2 C3 C21 119.6(3) 18_556 . ?
C1 C6 C1 119.3(6) . 18_556 ?
C1 C6 C9 120.3(3) . . ?
C1 C6 C9 120.3(3) 18_556 . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C9 H9A 109.5(5) . . ?
C6 C9 H9B 109.4(6) . . ?
C6 C9 H9C 109.5(5) . . ?
H9A C9 H9B 109.4(5) . . ?
H9A C9 H9C 109.5(7) . . ?
H9B C9 H9C 109.4(5) . . ?
N12 C11 C1 114.4(4) . . ?
N12 C11 H11A 108.7 . . ?
N12 C11 H11B 108.7 . . ?
C1 C11 H11A 108.7 . . ?
C1 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N12 C13 H13 123.4 . . ?
N14 C13 N12 113.1(4) . . ?
N14 C13 H13 123.4 . . ?
N14 C15 C16 130.4(5) . . ?
N14 C15 C20 109.3(4) . . ?
C16 C15 C20 120.2(4) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 116.9(5) . . ?
C17 C16 H16 121.5 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(4) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.1(5) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 122.2 . . ?
C18 C19 C20 115.7(4) . . ?
C20 C19 H19 122.2 . . ?
N12 C20 C15 105.3(4) . . ?
C19 C20 N12 131.5(4) . . ?
C19 C20 C15 123.2(4) . . ?
N22 C21 C3 115.4(6) . . ?
N22 C21 H21A 108.4 . . ?
N22 C21 H21B 108.4 . . ?
C3 C21 H21A 108.4 . . ?
C3 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
N22 C23 H23 123.7 . . ?
N24 C23 N22 112.5(19) . . ?
N24 C23 H23 123.7 . . ?
C26 C25 N24 130.4(12) . . ?
C26 C25 C30 122.0(11) . . ?
C30 C25 N24 107.6(10) . . ?
C25 C26 H26 121.8 . . ?
C25 C26 C27 116.3(12) . . ?
C27 C26 H26 121.8 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(12) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.4(12) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 121.6 . . ?
C28 C29 C30 116.8(12) . . ?
C30 C29 H29 121.6 . . ?
N22 C30 C25 106.1(9) . . ?
N22 C30 C29 132.9(11) . . ?
C25 C30 C29 121.0(11) . . ?
F101 Sb11 F101 93.6(4) 31 . ?
F102 Sb11 F101 88.1(3) 31 . ?
F102 Sb11 F101 88.1(3) . 31 ?
F102 Sb11 F101 178.2(3) 31 31 ?
F102 Sb11 F101 178.2(3) . . ?
F102 Sb11 F102 90.1(4) 31 . ?
F102 Sb11 F103 90.22(13) 31 . ?
F102 Sb11 F103 90.22(13) 31 18_556 ?
F102 Sb11 F103 90.22(13) . 18_556 ?
F102 Sb11 F103 90.22(13) . . ?
F103 Sb11 F101 89.79(13) . 31 ?
F103 Sb11 F101 89.79(13) 18_556 . ?
F103 Sb11 F101 89.79(13) 18_556 31 ?
F103 Sb11 F101 89.79(13) . . ?
F103 Sb11 F103 179.4(4) . 18_556 ?

