#------------------------------------------------------------------------------
#$Date: 2023-02-22 08:42:16 +0100 (Wed 22 de Feb de 2023) $
#$Revision: 281071 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/13/7131320.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131320
loop_
_publ_author_name
'Zhang, Yi-Fan'
'Zhang, Ya-Wen'
'Li, Xin'
'Sun, Li-Ying'
'Han, Ying-Feng'
_publ_section_title
;
 Synthesis of triarylborane-centered N-heterocyclic carbene cages with
 tunable photophysical properties
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              2291
_journal_page_last               2294
_journal_paper_doi               10.1039/D2CC06584C
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'C144 H138 Ag3 B2 N12, 3(F6 P), 4[C2H3N], 2[C4H10O]'
_chemical_formula_sum            'C160 H170 Ag3 B2 F18 N16 O2 P3'
_chemical_formula_weight         3129.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-02
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.09.28 svn.r5c12d49f for OlexSys, GUI svn.r6264)
;
_audit_update_record
;
2023-01-13 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.276(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.755(2)
_cell_length_b                   19.4743(14)
_cell_length_c                   29.186(2)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    201.0
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.20
_cell_volume                     15775.1(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      201.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            86867
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        19.999
_diffrn_reflns_theta_max         19.999
_diffrn_reflns_theta_min         1.895
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0932 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.9116.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             6464
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     563
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0734
_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)+(0.0973P)²+116.7666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4733
_reflns_number_total             7346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06584c2.cif
_cod_data_source_block           c144h138ag3b2f18n12p3
_cod_original_cell_volume        15776(2)
_cod_database_code               7131320
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.898
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2-F18 = P2-F12 = P2-F16 = P2-F17 = P2-F10 = P2-F19 = P2-F7 = P2-F8 = P2-F15 =
  P2-F11 = P2-F9
 1.6 with sigma of 0.01
 C67-C18 = C66-C22 = C65-C20 = C64-C61 = C70-C59 = C68-C51 = C72-C49
 1.5 with sigma of 0.01
 C69-C47 = C71-C57
 1.54 with sigma of 0.01
 F3-F5 \\sim F3-F4 \\sim F3-F6 \\sim F3-F2 \\sim F1-F5 \\sim F1-F4 \\sim F1-F6
\\sim F1-F2 \\sim F5-F4 \\sim F5-F2
 \\sim F4-F6 \\sim F6-F2
 with sigma of 0.02
 F12-F10 \\sim F12-F9 \\sim F12-F7 \\sim F12-F8 \\sim F11-F10 \\sim F11-F9
\\sim F11-F7 \\sim F11-F8 \\sim F10-
 F9 \\sim F10-F8 \\sim F9-F7 \\sim F7-F8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Ag2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
4. Rigid body (RIGU) restrains
 C66, C21, C65, C20, C19, C67, C18, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, F1, F2, F3, F4, F5, F6, F13, F14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P2, F7, F12, F8, F19, F15, F18, F16, F17, F9, F11, F10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C40, C37, C55, C63, C53, N4, C38, C54, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C71, C58, C59, C70, C60, C61, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C47, C51, C68, C69, C48, C49, C50, C72
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: F4(0.7) F5(0.6) F6(0.7) P2(0.5) F7(0.5) F8(0.3) F9(0.3) F10(0.3)
 F11(0.3) F12(0.25) F13(0.5) F14(0.5) F15(0.25) F16(0.25) F17(0.15) F18(0.2)
 F19(0.2)
6.a Me refined with riding coordinates:
 C71(H71A,H71B,H71C)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C13(H13), C14(H14), C15(H15), C19(H19), C21(H21), C26(H26),
 C27(H27), C31(H31), C32(H32), C34(H34), C36(H36), C40(H40), C43(H43), C48(H48),
  C50(H50), C52(H52), C54(H54), C55(H55), C56(H56), C58(H58), C60(H60), C63(H63)
6.c Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C22), C46(C47,C48,C49,C50,C51), C57(C58,C59,C60,C61,C62)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C41(H41A,H41B,
 H41C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.61091(4) 0.78992(5) 0.48882(3) 0.0960(4) Uani 1 1 d . . . . .
Ag2 Ag 0.500000 0.13112(6) 0.250000 0.1183(6) Uani 1 2 d S TU P . .
P1 P 0.63288(16) 0.5704(2) 0.43873(13) 0.1281(13) Uani 1 1 d . . . . .
F1 F 0.6008(3) 0.5661(4) 0.4834(2) 0.147(2) Uani 1 1 d D . . . .
C1 C 0.5398(4) 0.6105(5) 0.0621(3) 0.074(3) Uani 1 1 d . . . . .
N1 N 0.4049(4) 0.7085(5) -0.0799(3) 0.091(3) Uani 1 1 d . . . . .
N2 N 0.4545(4) 0.6759(5) -0.0275(3) 0.087(3) Uani 1 1 d . . . . .
C2 C 0.5462(4) 0.6305(5) 0.1440(3) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.6676(4) 0.4718(6) 0.2201(4) 0.083(3) Uani 1 1 d . . . . .
N3 N 0.6560(3) 0.8503(5) 0.3980(3) 0.092(3) Uani 1 1 d . . . . .
C4 C 0.5832(4) 0.4506(6) 0.2048(3) 0.072(3) Uani 1 1 d . . . . .
C5 C 0.5895(4) 0.5922(5) 0.1464(3) 0.070(3) Uani 1 1 d . . . . .
C6 C 0.5211(4) 0.6372(5) 0.1027(3) 0.070(3) Uani 1 1 d . . . . .
H6 H 0.490901 0.660257 0.102240 0.084 Uiso 1 1 calc R U . . .
C7 C 0.6157(3) 0.6280(5) 0.2763(3) 0.065(3) Uani 1 1 d . . . . .
C8 C 0.6219(4) 0.4971(5) 0.2064(3) 0.072(3) Uani 1 1 d . . . . .
C9 C 0.6267(3) 0.6340(5) 0.2294(3) 0.068(3) Uani 1 1 d . . . . .
C10 C 0.6257(4) 0.6806(5) 0.3062(3) 0.073(3) Uani 1 1 d . . . . .
H10 H 0.617801 0.675194 0.337611 0.088 Uiso 1 1 calc R U . . .
C11 C 0.6491(4) 0.6948(6) 0.2148(4) 0.085(3) Uani 1 1 d . . . . .
C12 C 0.5920(4) 0.5656(5) 0.2966(3) 0.081(3) Uani 1 1 d . . . . .
H12A H 0.564254 0.552362 0.277620 0.122 Uiso 1 1 calc R U . . .
H12B H 0.581122 0.576021 0.327697 0.122 Uiso 1 1 calc R U . . .
H12C H 0.615165 0.527616 0.297599 0.122 Uiso 1 1 calc R U . . .
N4 N 0.6072(3) 0.1746(5) 0.2656(4) 0.109(3) Uani 1 1 d . . . . .
C13 C 0.6593(4) 0.7470(6) 0.2466(4) 0.078(3) Uani 1 1 d . . . . .
H13 H 0.675204 0.787192 0.236148 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6724(4) 0.4026(6) 0.2323(4) 0.089(3) Uani 1 1 d . . . . .
H14 H 0.703335 0.386760 0.241448 0.107 Uiso 1 1 calc R U . . .
C15 C 0.6456(4) 0.7951(5) 0.3684(4) 0.081(3) Uani 1 1 d . . . . .
H15 H 0.628877 0.755959 0.379471 0.097 Uiso 1 1 calc R U . . .
C16 C 0.6595(4) 0.7982(5) 0.3242(4) 0.079(3) Uani 1 1 d . . . . .
N5 N 0.6601(4) 0.9186(6) 0.4545(4) 0.116(4) Uani 1 1 d . . . . .
C17 C 0.3687(3) 0.7461(4) -0.1043(3) 0.097(4) Uani 1 1 d G . . . .
C18 C 0.3806(2) 0.8056(5) -0.1280(3) 0.116(4) Uani 1 1 d DG . . . .
C19 C 0.3454(3) 0.8413(4) -0.1522(3) 0.132(5) Uani 1 1 d G . . . .
H19 H 0.353542 0.881973 -0.168323 0.158 Uiso 1 1 calc R U . . .
C20 C 0.2982(3) 0.8174(4) -0.1527(3) 0.122(4) Uani 1 1 d DG . . . .
C21 C 0.2862(2) 0.7579(5) -0.1291(3) 0.127(4) Uani 1 1 d G . . . .
H21 H 0.253973 0.741602 -0.129465 0.153 Uiso 1 1 calc R U . . .
C22 C 0.3215(3) 0.7222(4) -0.1049(3) 0.109(4) Uani 1 1 d DG . . . .
C23 C 0.6474(4) 0.7424(6) 0.2918(4) 0.075(3) Uani 1 1 d . . . . .
C24 C 0.5326(3) 0.4706(5) 0.1912(3) 0.078(3) Uani 1 1 d . . . . .
H24A H 0.522392 0.510410 0.209290 0.117 Uiso 1 1 calc R U . . .
H24B H 0.510708 0.432083 0.196923 0.117 Uiso 1 1 calc R U . . .
H24C H 0.531721 0.482407 0.158553 0.117 Uiso 1 1 calc R U . . .
C25 C 0.5234(4) 0.6618(6) 0.1868(3) 0.083(3) Uani 1 1 d . . . . .
H25A H 0.525295 0.628957 0.212133 0.125 Uiso 1 1 calc R U . . .
H25B H 0.489496 0.672681 0.180404 0.125 Uiso 1 1 calc R U . . .
H25C H 0.540590 0.703950 0.195142 0.125 Uiso 1 1 calc R U . . .
C26 C 0.5901(4) 0.3816(6) 0.2182(3) 0.084(3) Uani 1 1 d . . . . .
H26 H 0.563171 0.351615 0.217900 0.101 Uiso 1 1 calc R U . . .
F2 F 0.6003(3) 0.6329(5) 0.4196(3) 0.171(3) Uani 1 1 d D . . A 1
C27 C 0.5219(4) 0.5748(5) -0.0201(4) 0.089(3) Uani 1 1 d . . . . .
H27 H 0.545084 0.539293 -0.016901 0.107 Uiso 1 1 calc R U . . .
C28 C 0.4182(5) 0.7246(6) -0.0356(4) 0.094(4) Uani 1 1 d . . . . .
C29 C 0.6348(4) 0.3556(6) 0.2318(4) 0.080(3) Uani 1 1 d . . . . .
C30 C 0.5130(4) 0.6192(6) 0.0180(3) 0.078(3) Uani 1 1 d . . . . .
C31 C 0.4982(5) 0.5818(6) -0.0605(4) 0.098(4) Uani 1 1 d . . . . .
H31 H 0.505458 0.552475 -0.085595 0.118 Uiso 1 1 calc R U . . .
N6 N 0.5930(4) 0.0747(5) 0.2925(4) 0.127(4) Uani 1 1 d . . . . .
C32 C 0.5831(4) 0.5747(5) 0.0638(4) 0.085(3) Uani 1 1 d . . . . .
H32 H 0.596214 0.556717 0.036324 0.101 Uiso 1 1 calc R U . . .
C33 C 0.6077(4) 0.5647(5) 0.1052(4) 0.074(3) Uani 1 1 d . . . . .
C34 C 0.4796(4) 0.6688(6) 0.0130(3) 0.083(3) Uani 1 1 d . . . . .
H34 H 0.473275 0.699196 0.037714 0.099 Uiso 1 1 calc R U . . .
C35 C 0.4625(4) 0.6334(6) -0.0649(4) 0.085(3) Uani 1 1 d . . . . .
F3 F 0.6639(3) 0.5759(5) 0.3948(3) 0.196(3) Uani 1 1 d D . . . .
C36 C 0.6861(5) 0.8581(6) 0.3097(4) 0.105(4) Uani 1 1 d . . . . .
H36 H 0.696846 0.859794 0.278824 0.126 Uiso 1 1 calc R U . . .
C37 C 0.6407(4) 0.2857(6) 0.2483(4) 0.093(3) Uani 1 1 d . . . . .
C38 C 0.5719(4) 0.1287(6) 0.2689(5) 0.109(4) Uani 1 1 d . . . . .
B1 B 0.6132(4) 0.5736(7) 0.1938(4) 0.074(3) Uani 1 1 d . . . . .
F4 F 0.6620(5) 0.5131(8) 0.4570(5) 0.184(4) Uani 0.7 1 d D . P A 1
C39 C 0.6424(4) 0.8550(6) 0.4425(4) 0.090(3) Uani 1 1 d . . . . .
C40 C 0.6029(4) 0.2404(6) 0.2469(4) 0.104(4) Uani 1 1 d . . . . .
H40 H 0.573327 0.253938 0.233087 0.125 Uiso 1 1 calc R U . . .
C41 C 0.7110(4) 0.5198(5) 0.2243(4) 0.103(4) Uani 1 1 d . . . . .
H41A H 0.721837 0.533233 0.193714 0.155 Uiso 1 1 calc R U . . .
H41B H 0.737240 0.496054 0.240438 0.155 Uiso 1 1 calc R U . . .
H41C H 0.701821 0.560867 0.241624 0.155 Uiso 1 1 calc R U . . .
C42 C 0.6800(5) 0.9094(6) 0.3826(5) 0.106(4) Uani 1 1 d . . . . .
F5 F 0.5953(5) 0.5236(7) 0.4126(4) 0.183(5) Uani 0.6 1 d D . P A 1
C43 C 0.4315(5) 0.6559(6) -0.0984(4) 0.096(4) Uani 1 1 d . . . . .
H43 H 0.428936 0.638507 -0.128766 0.115 Uiso 1 1 calc R U . . .
C44 C 0.6639(5) 0.7067(7) 0.1652(3) 0.115(4) Uani 1 1 d . . . . .
H44A H 0.679100 0.665044 0.153185 0.173 Uiso 1 1 calc R U . . .
H44B H 0.686746 0.744940 0.163789 0.173 Uiso 1 1 calc R U . . .
H44C H 0.635288 0.717659 0.146804 0.173 Uiso 1 1 calc R U . . .
C45 C 0.6551(4) 0.5260(6) 0.1031(4) 0.106(4) Uani 1 1 d . . . . .
H45A H 0.678751 0.548457 0.123143 0.159 Uiso 1 1 calc R U . . .
H45B H 0.666997 0.526001 0.071543 0.159 Uiso 1 1 calc R U . . .
H45C H 0.650194 0.478569 0.113294 0.159 Uiso 1 1 calc R U . . .
C46 C 0.5689(3) 0.0141(4) 0.3075(4) 0.123(5) Uani 1 1 d G . . . .
C47 C 0.5452(4) 0.0171(4) 0.3493(4) 0.145(5) Uani 1 1 d DG . . . .
C48 C 0.5232(4) -0.0413(6) 0.3668(3) 0.169(5) Uani 1 1 d G . . . .
H48 H 0.507017 -0.039287 0.395423 0.203 Uiso 1 1 calc R U . . .
C49 C 0.5248(4) -0.1027(4) 0.3426(4) 0.178(6) Uani 1 1 d DG . . . .
C50 C 0.5485(4) -0.1057(4) 0.3008(4) 0.169(5) Uani 1 1 d G . . . .
H50 H 0.549628 -0.147599 0.284179 0.203 Uiso 1 1 calc R U . . .
C51 C 0.5705(4) -0.0473(6) 0.2832(3) 0.154(5) Uani 1 1 d DG . . . .
F6 F 0.6628(4) 0.6300(6) 0.4621(4) 0.191(4) Uani 0.7 1 d D . P A 1
C52 C 0.6831(6) 0.9529(7) 0.4206(5) 0.126(5) Uani 1 1 d . . . . .
H52 H 0.697987 0.996782 0.422244 0.151 Uiso 1 1 calc R U . . .
C53 C 0.6513(5) 0.1533(7) 0.2859(5) 0.133(5) Uani 1 1 d . . . . .
C54 C 0.6410(5) 0.0910(7) 0.3040(6) 0.145(6) Uani 1 1 d . . . . .
H54 H 0.662410 0.063208 0.321457 0.174 Uiso 1 1 calc R U . . .
C55 C 0.6858(5) 0.2638(7) 0.2687(5) 0.129(5) Uani 1 1 d . . . . .
H55 H 0.712316 0.294567 0.269841 0.155 Uiso 1 1 calc R U . . .
C56 C 0.6966(6) 0.9115(7) 0.3370(5) 0.128(5) Uani 1 1 d . . . . .
H56 H 0.714647 0.949458 0.326061 0.154 Uiso 1 1 calc R U . . .
C57 C 0.6087(5) 0.9886(6) 0.5052(4) 0.176(7) Uani 1 1 d DG . . . .
C58 C 0.6007(4) 1.0194(6) 0.5474(5) 0.217(8) Uani 1 1 d G . . . .
H58 H 0.572482 1.046114 0.552052 0.261 Uiso 1 1 calc R U . . .
C59 C 0.6338(5) 1.0111(6) 0.5828(3) 0.188(7) Uani 1 1 d DG . . . .
C60 C 0.6751(4) 0.9719(7) 0.5760(4) 0.188(7) Uani 1 1 d G . . . .
H60 H 0.697729 0.966272 0.600159 0.226 Uiso 1 1 calc R U . . .
C61 C 0.6831(4) 0.9411(6) 0.5337(4) 0.160(6) Uani 1 1 d DG . . . .
C62 C 0.6500(5) 0.9494(6) 0.4983(3) 0.136(5) Uani 1 1 d G . . . .
C63 C 0.6905(5) 0.1981(7) 0.2865(6) 0.157(7) Uani 1 1 d . . . . .
H63 H 0.720494 0.183581 0.298991 0.189 Uiso 1 1 calc R U . . .
C64 C 0.7246(6) 0.8917(9) 0.5280(5) 0.196(7) Uani 1 1 d D U . . .
H64A H 0.743951 0.905392 0.501546 0.294 Uiso 1 1 calc R U . . .
H64B H 0.712042 0.845199 0.523139 0.294 Uiso 1 1 calc R U . . .
H64C H 0.744784 0.892308 0.555676 0.294 Uiso 1 1 calc R U . . .
C65 C 0.2601(5) 0.8582(8) -0.1783(5) 0.161(6) Uani 1 1 d D . . . .
H65A H 0.241181 0.885044 -0.156367 0.241 Uiso 1 1 calc R U . . .
H65B H 0.238781 0.826663 -0.194900 0.241 Uiso 1 1 calc R U . . .
H65C H 0.275699 0.889284 -0.200038 0.241 Uiso 1 1 calc R U . . .
C66 C 0.3079(6) 0.6598(7) -0.0776(6) 0.173(7) Uani 1 1 d D . . . .
H66A H 0.324491 0.619494 -0.090008 0.260 Uiso 1 1 calc R U . . .
H66B H 0.273003 0.652795 -0.079503 0.260 Uiso 1 1 calc R U . . .
H66C H 0.317413 0.666415 -0.045531 0.260 Uiso 1 1 calc R U . . .
C67 C 0.4311(4) 0.8329(8) -0.1266(6) 0.167(7) Uani 1 1 d D . . . .
H67A H 0.441677 0.837630 -0.094706 0.250 Uiso 1 1 calc R U . . .
H67B H 0.432131 0.877820 -0.141706 0.250 Uiso 1 1 calc R U . . .
H67C H 0.452578 0.800999 -0.142631 0.250 Uiso 1 1 calc R U . . .
C68 C 0.5940(7) -0.0458(10) 0.2376(5) 0.201(7) Uani 1 1 d D . . . .
H68A H 0.578542 -0.010780 0.218404 0.301 Uiso 1 1 calc R U . . .
H68B H 0.590609 -0.090857 0.222935 0.301 Uiso 1 1 calc R U . . .
H68C H 0.628224 -0.034888 0.241338 0.301 Uiso 1 1 calc R U . . .
C69 C 0.5437(7) 0.0839(6) 0.3765(6) 0.186(7) Uani 1 1 d D . . . .
H69A H 0.542764 0.122889 0.355233 0.279 Uiso 1 1 calc R U . . .
H69B H 0.572447 0.087242 0.395915 0.279 Uiso 1 1 calc R U . . .
H69C H 0.514820 0.084539 0.395671 0.279 Uiso 1 1 calc R U . . .
C70 C 0.6232(9) 1.0465(13) 0.6273(6) 0.287(12) Uani 1 1 d D U . . .
H70A H 0.623850 1.096363 0.622687 0.431 Uiso 1 1 calc R U . . .
H70B H 0.647524 1.033636 0.650142 0.431 Uiso 1 1 calc R U . . .
H70C H 0.591230 1.032712 0.638044 0.431 Uiso 1 1 calc R U . . .
C71 C 0.5688(8) 0.9954(14) 0.4695(7) 0.292(15) Uani 1 1 d D U . . .
H71A H 0.578336 0.971839 0.441330 0.438 Uiso 1 1 calc R U . . .
H71B H 0.539161 0.974566 0.481342 0.438 Uiso 1 1 calc R U . . .
H71C H 0.563060 1.044060 0.463016 0.438 Uiso 1 1 calc R U . . .
C72 C 0.5041(8) -0.1676(8) 0.3630(9) 0.266(11) Uani 1 1 d D . . . .
H72A H 0.523815 -0.181774 0.389339 0.399 Uiso 1 1 calc R U . . .
H72B H 0.504057 -0.204063 0.339930 0.399 Uiso 1 1 calc R U . . .
H72C H 0.471041 -0.158897 0.373134 0.399 Uiso 1 1 calc R U . . .
P2 P 0.7870(3) 0.6623(4) 0.0754(3) 0.148(3) Uani 0.5 1 d D . P . .
F7 F 0.7729(7) 0.6147(7) 0.1169(5) 0.142(5) Uani 0.5 1 d D . P B 1
F8 F 0.7346(5) 0.6934(11) 0.0729(8) 0.158(6) Uani 0.3 1 d D . P B 1
F9 F 0.8398(5) 0.6298(11) 0.0752(8) 0.160(6) Uani 0.3 1 d D . P B 1
F10 F 0.8011(7) 0.7072(10) 0.0317(6) 0.165(6) Uani 0.3 1 d D . P B 1
F11 F 0.7702(9) 0.6020(9) 0.0414(6) 0.160(7) Uani 0.3 1 d D . P B 1
F12 F 0.8046(10) 0.7205(9) 0.1088(7) 0.154(8) Uani 0.25 1 d D . P B 1
F13 F 0.6178(10) 0.4996(14) 0.4273(9) 0.216(8) Uani 0.5 1 d . . P A 2
F14 F 0.6847(8) 0.5402(14) 0.4630(9) 0.194(8) Uani 0.5 1 d . . P A 2
F15 F 0.7398(8) 0.6373(19) 0.0493(10) 0.149(9) Uani 0.25 1 d D . P B 2
F16 F 0.8333(10) 0.681(2) 0.1063(12) 0.171(9) Uani 0.25 1 d D . P B 2
F17 F 0.804(2) 0.7379(14) 0.062(2) 0.161(8) Uani 0.15 1 d D . P B 2
F18 F 0.770(2) 0.7222(16) 0.1094(14) 0.167(9) Uani 0.2 1 d D . P B 2
F19 F 0.781(2) 0.5971(19) 0.1078(17) 0.139(9) Uani 0.2 1 d D . P B 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C28 Ag1 C39 178.2(5) 2_655 . y
C38 Ag2 C38 177.4(6) 2_655 . y
F1 P1 F2 90.5(4) . . ?
F1 P1 F14 96.6(10) . . ?
F3 P1 F1 178.9(6) . . ?
F3 P1 F2 88.5(4) . . ?
F3 P1 F5 90.4(6) . . ?
F3 P1 F6 90.7(5) . . ?
F3 P1 F14 84.1(10) . . ?
F4 P1 F1 88.4(6) . . ?
F4 P1 F2 178.9(7) . . ?
F4 P1 F3 92.7(6) . . ?
F4 P1 F5 95.6(7) . . ?
F4 P1 F6 96.6(6) . . ?
F5 P1 F1 89.8(6) . . ?
F5 P1 F2 84.3(6) . . ?
F5 P1 F6 167.7(7) . . ?
F6 P1 F1 88.9(5) . . ?
F6 P1 F2 83.6(6) . . ?
F13 P1 F1 88.7(11) . . ?
F13 P1 F3 92.1(11) . . ?
F13 P1 F14 90.5(14) . . ?
C6 C1 C30 120.2(10) . . ?
C32 C1 C6 118.7(9) . . ?
C32 C1 C30 121.1(10) . . ?
C28 N1 C17 122.5(10) . . ?
C43 N1 C17 124.2(9) . . ?
C43 N1 C28 113.3(9) . . ?
C34 N2 C28 125.0(10) . . ?
C34 N2 C35 122.2(10) . . ?
C35 N2 C28 112.8(9) . . ?
C5 C2 C25 121.8(9) . . ?
C6 C2 C5 120.8(9) . . ?
C6 C2 C25 117.3(9) . . ?
C8 C3 C41 121.0(10) . . ?
C14 C3 C8 119.2(10) . . ?
C14 C3 C41 119.6(10) . . ?
C39 N3 C15 125.6(10) . . ?
C39 N3 C42 112.7(10) . . ?
C42 N3 C15 121.6(11) . . ?
C8 C4 C24 123.5(10) . . ?
C8 C4 C26 120.1(10) . . ?
C26 C4 C24 116.3(10) . . ?
C2 C5 B1 121.0(9) . . ?
C33 C5 C2 117.7(9) . . ?
C33 C5 B1 120.9(10) . . ?
C1 C6 H6 119.6 . . ?
C2 C6 C1 120.7(9) . . ?
C2 C6 H6 119.6 . . ?
C9 C7 C12 123.1(9) . . ?
C10 C7 C9 120.7(9) . . ?
C10 C7 C12 116.2(9) . . ?
C3 C8 B1 122.5(10) . . ?
C4 C8 C3 118.0(10) . . ?
C4 C8 B1 119.6(9) . . ?
C7 C9 B1 120.9(10) . . ?
C11 C9 C7 117.5(9) . . ?
C11 C9 B1 121.5(9) . . ?
C7 C10 H10 118.9 . . ?
C7 C10 C23 122.2(10) . . ?
C23 C10 H10 118.9 . . ?
C9 C11 C44 122.5(10) . . ?
C13 C11 C9 120.0(10) . . ?
C13 C11 C44 117.6(10) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C38 N4 C40 125.7(10) . . ?
C38 N4 C53 113.9(10) . . ?
C40 N4 C53 120.3(10) . . ?
C11 C13 H13 118.6 . . ?
C23 C13 C11 122.9(10) . . ?
C23 C13 H13 118.6 . . ?
C3 C14 H14 117.9 . . ?
C29 C14 C3 124.2(10) . . ?
C29 C14 H14 117.9 . . ?
N3 C15 H15 120.2 . . ?
C16 C15 N3 119.6(10) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C23 121.0(10) . . ?
C15 C16 C36 117.7(10) . . ?
C36 C16 C23 121.3(11) . . ?
C39 N5 C62 121.9(11) . . ?
C52 N5 C39 115.2(10) . . ?
C52 N5 C62 122.5(11) . . ?
C18 C17 N1 120.4(7) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 N1 119.6(7) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C67 120.5(8) . . ?
C19 C18 C67 119.5(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C65 119.1(9) . . ?
C21 C20 C65 120.9(9) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C66 120.2(9) . . ?
C21 C22 C17 120.0 . . ?
C21 C22 C66 119.7(9) . . ?
C10 C23 C16 122.2(10) . . ?
C13 C23 C10 116.6(10) . . ?
C13 C23 C16 121.1(11) . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C25 H25A 109.5 . . ?
C2 C25 H25B 109.5 . . ?
C2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C26 H26 118.5 . . ?
C29 C26 C4 123.0(10) . . ?
C29 C26 H26 118.5 . . ?
C30 C27 H27 118.9 . . ?
C31 C27 H27 118.9 . . ?
C31 C27 C30 122.2(10) . . ?
N1 C28 Ag1 131.6(9) . 2_655 ?
N1 C28 N2 101.3(9) . . ?
N2 C28 Ag1 126.6(8) . 2_655 ?
C14 C29 C26 115.5(10) . . ?
C14 C29 C37 122.1(10) . . ?
C26 C29 C37 122.2(11) . . ?
C27 C30 C1 120.9(10) . . ?
C34 C30 C1 121.1(10) . . ?
C34 C30 C27 118.0(9) . . ?
C27 C31 H31 120.5 . . ?
C27 C31 C35 119.0(10) . . ?
C35 C31 H31 120.5 . . ?
C38 N6 C46 125.6(10) . . ?
C38 N6 C54 110.1(11) . . ?
C54 N6 C46 124.0(10) . . ?
C1 C32 H32 119.3 . . ?
C1 C32 C33 121.4(10) . . ?
C33 C32 H32 119.3 . . ?
C5 C33 C45 122.3(9) . . ?
C32 C33 C5 120.5(10) . . ?
C32 C33 C45 117.1(10) . . ?
N2 C34 H34 119.6 . . ?
C30 C34 N2 120.8(10) . . ?
C30 C34 H34 119.6 . . ?
N2 C35 C31 117.8(10) . . ?
C43 C35 N2 105.5(10) . . ?
C43 C35 C31 136.7(11) . . ?
C16 C36 H36 118.0 . . ?
C56 C36 C16 124.0(12) . . ?
C56 C36 H36 118.0 . . ?
C40 C37 C29 120.6(10) . . ?
C40 C37 C55 118.8(11) . . ?
C55 C37 C29 120.6(11) . . ?
N4 C38 Ag2 132.4(8) . . ?
N4 C38 N6 103.8(10) . . ?
N6 C38 Ag2 123.7(9) . . ?
C5 B1 C9 119.6(10) . . ?
C8 B1 C5 119.5(9) . . ?
C8 B1 C9 120.9(9) . . ?
N3 C39 Ag1 135.2(9) . . ?
N3 C39 N5 101.7(9) . . ?
N5 C39 Ag1 122.8(9) . . ?
N4 C40 H40 119.5 . . ?
C37 C40 N4 120.9(10) . . ?
C37 C40 H40 119.5 . . ?
C3 C41 H41A 109.5 . . ?
C3 C41 H41B 109.5 . . ?
C3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C56 118.9(12) . . ?
C52 C42 N3 105.7(12) . . ?
C52 C42 C56 135.3(13) . . ?
N1 C43 H43 126.4 . . ?
C35 C43 N1 107.1(10) . . ?
C35 C43 H43 126.4 . . ?
C11 C44 H44A 109.5 . . ?
C11 C44 H44B 109.5 . . ?
C11 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C33 C45 H45A 109.5 . . ?
C33 C45 H45B 109.5 . . ?
C33 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N6 117.3(10) . . ?
C47 C46 C51 120.0 . . ?
C51 C46 N6 122.6(10) . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C69 120.4(11) . . ?
C48 C47 C69 119.6(11) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C72 120.2(13) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 C72 119.6(13) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 C68 117.1(11) . . ?
C50 C51 C46 120.0 . . ?
C50 C51 C68 122.8(11) . . ?
N5 C52 C42 104.7(11) . . ?
N5 C52 H52 127.7 . . ?
C42 C52 H52 127.7 . . ?
C54 C53 N4 104.1(12) . . ?
C54 C53 C63 136.2(12) . . ?
C63 C53 N4 119.5(12) . . ?
N6 C54 H54 126.0 . . ?
C53 C54 N6 108.0(11) . . ?
C53 C54 H54 126.0 . . ?
C37 C55 H55 119.8 . . ?
C63 C55 C37 120.4(12) . . ?
C63 C55 H55 119.8 . . ?
C36 C56 C42 117.9(12) . . ?
C36 C56 H56 121.0 . . ?
C42 C56 H56 121.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 C71 116.6(13) . . ?
C62 C57 C71 123.2(12) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C70 117.2(14) . . ?
C60 C59 C58 120.0 . . ?
C60 C59 C70 122.8(14) . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 C64 119.9(11) . . ?
C62 C61 C64 119.6(11) . . ?
C57 C62 N5 121.4(11) . . ?
C61 C62 N5 118.6(11) . . ?
C61 C62 C57 120.0 . . ?
C53 C63 H63 120.0 . . ?
C55 C63 C53 120.0(12) . . ?
C55 C63 H63 120.0 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C20 C65 H65A 109.5 . . ?
C20 C65 H65B 109.5 . . ?
C20 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C22 C66 H66A 109.5 . . ?
C22 C66 H66B 109.5 . . ?
C22 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C18 C67 H67A 109.5 . . ?
C18 C67 H67B 109.5 . . ?
C18 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C51 C68 H68A 109.5 . . ?
C51 C68 H68B 109.5 . . ?
C51 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C47 C69 H69A 109.5 . . ?
C47 C69 H69B 109.5 . . ?
C47 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C59 C70 H70A 109.5 . . ?
C59 C70 H70B 109.5 . . ?
C59 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C57 C71 H71A 109.5 . . ?
C57 C71 H71B 109.5 . . ?
C57 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C49 C72 H72A 109.5 . . ?
C49 C72 H72B 109.5 . . ?
C49 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F7 P2 F8 91.6(7) . . ?
F7 P2 F9 90.1(7) . . ?
F7 P2 F10 177.2(8) . . ?
F7 P2 F11 88.4(7) . . ?
F8 P2 F9 177.0(9) . . ?
F8 P2 F10 89.0(7) . . ?
F8 P2 F11 89.2(7) . . ?
F9 P2 F10 89.2(7) . . ?
F9 P2 F11 88.4(7) . . ?
F10 P2 F11 88.8(7) . . ?
F12 P2 F7 91.5(7) . . ?
F12 P2 F8 92.0(7) . . ?
F12 P2 F9 90.4(7) . . ?
F12 P2 F10 91.3(7) . . ?
F12 P2 F11 178.8(9) . . ?
F15 P2 F16 173.2(19) . . ?
F15 P2 F17 114(3) . . ?
F15 P2 F18 106(2) . . ?
F15 P2 F19 87(3) . . ?
F17 P2 F16 72(3) . . ?
F17 P2 F18 65(3) . . ?
F18 P2 F16 74(2) . . ?
F19 P2 F16 86(3) . . ?
F19 P2 F17 156(4) . . ?
F19 P2 F18 100(3) . . ?
P2 F17 F18 57.8(14) . . ?
P2 F18 F17 57.4(14) . . ?
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 C28 2.037(12) 2_655 y
Ag1 C39 2.050(11) . y
Ag2 C38 2.070(11) . y
Ag2 C38 2.070(11) 2_655 y
P1 F1 1.583(8) . ?
P1 F2 1.615(9) . ?
P1 F3 1.553(9) . ?
P1 F4 1.474(13) . ?
P1 F5 1.579(13) . ?
P1 F6 1.580(11) . ?
P1 F13 1.48(2) . ?
P1 F14 1.71(2) . ?
C1 C6 1.399(12) . ?
C1 C30 1.491(13) . ?
C1 C32 1.389(13) . ?
N1 C17 1.430(10) . ?
N1 C28 1.379(13) . ?
N1 C43 1.376(13) . ?
N2 C28 1.402(13) . ?
N2 C34 1.376(12) . ?
N2 C35 1.390(12) . ?
C2 C5 1.415(13) . ?
C2 C6 1.397(12) . ?
C2 C25 1.530(12) . ?
C3 C8 1.418(13) . ?
C3 C14 1.401(14) . ?
C3 C41 1.529(14) . ?
N3 C15 1.407(12) . ?
N3 C39 1.359(13) . ?
N3 C42 1.406(13) . ?
C4 C8 1.404(13) . ?
C4 C24 1.511(12) . ?
C4 C26 1.411(13) . ?
C5 C33 1.412(13) . ?
C5 B1 1.572(15) . ?
C6 H6 0.9500 . ?
C7 C9 1.410(12) . ?
C7 C10 1.374(12) . ?
C7 C12 1.505(13) . ?
C8 B1 1.554(16) . ?
C9 C11 1.404(13) . ?
C9 B1 1.611(15) . ?
C10 H10 0.9500 . ?
C10 C23 1.410(13) . ?
C11 C13 1.403(14) . ?
C11 C44 1.524(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N4 C38 1.331(14) . ?
N4 C40 1.397(13) . ?
N4 C53 1.418(14) . ?
C13 H13 0.9500 . ?
C13 C23 1.366(13) . ?
C14 H14 0.9500 . ?
C14 C29 1.388(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.349(13) . ?
C16 C23 1.477(14) . ?
C16 C36 1.446(14) . ?
N5 C39 1.378(13) . ?
N5 C52 1.357(14) . ?
N5 C62 1.441(11) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 C67 1.499(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C65 1.515(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 C66 1.502(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C29 1.395(13) . ?
C27 H27 0.9500 . ?
C27 C30 1.431(13) . ?
C27 C31 1.355(13) . ?
C29 C37 1.453(14) . ?
C30 C34 1.346(13) . ?
C31 H31 0.9500 . ?
C31 C35 1.416(15) . ?
N6 C38 1.384(14) . ?
N6 C46 1.426(12) . ?
N6 C54 1.409(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(13) . ?
C33 C45 1.518(14) . ?
C34 H34 0.9500 . ?
C35 C43 1.372(14) . ?
C36 H36 0.9500 . ?
C36 C56 1.342(16) . ?
C37 C40 1.371(15) . ?
C37 C55 1.448(15) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C52 1.399(16) . ?
C42 C56 1.409(17) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 C69 1.525(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C49 C72 1.512(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 C68 1.485(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.353(17) . ?
C53 C63 1.396(17) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C63 1.386(16) . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C57 C71 1.522(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C59 C70 1.501(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C61 C64 1.511(9) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
P2 F7 1.577(9) . ?
P2 F8 1.579(9) . ?
P2 F9 1.595(9) . ?
P2 F10 1.596(9) . ?
P2 F11 1.606(9) . ?
P2 F12 1.571(10) . ?
P2 F15 1.590(10) . ?
P2 F16 1.607(10) . ?
P2 F17 1.600(11) . ?
P2 F18 1.606(10) . ?
P2 F19 1.592(11) . ?
F17 F18 1.72(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C30 C34 N2 -179.0(10) . . . . ?
C1 C32 C33 C5 -1.5(16) . . . . ?
C1 C32 C33 C45 -178.9(10) . . . . ?
N1 C17 C18 C19 179.1(8) . . . . ?
N1 C17 C18 C67 -2.5(12) . . . . ?
N1 C17 C22 C21 -179.1(8) . . . . ?
N1 C17 C22 C66 3.8(12) . . . . ?
N2 C35 C43 N1 -2.5(13) . . . . ?
C2 C5 C33 C32 -0.6(15) . . . . ?
C2 C5 C33 C45 176.7(10) . . . . ?
C2 C5 B1 C8 121.9(11) . . . . ?
C2 C5 B1 C9 -56.3(14) . . . . ?
C3 C8 B1 C5 126.2(11) . . . . ?
C3 C8 B1 C9 -55.6(14) . . . . ?
C3 C14 C29 C26 -0.2(17) . . . . ?
C3 C14 C29 C37 -174.8(11) . . . . ?
N3 C15 C16 C23 -177.4(9) . . . . ?
N3 C15 C16 C36 1.9(16) . . . . ?
N3 C42 C52 N5 -1.7(15) . . . . ?
N3 C42 C56 C36 4(2) . . . . ?
C4 C8 B1 C5 -54.5(14) . . . . ?
C4 C8 B1 C9 123.7(10) . . . . ?
C4 C26 C29 C14 1.3(15) . . . . ?
C4 C26 C29 C37 175.9(10) . . . . ?
C5 C2 C6 C1 -4.6(15) . . . . ?
C6 C1 C30 C27 -159.0(10) . . . . ?
C6 C1 C30 C34 20.6(16) . . . . ?
C6 C1 C32 C33 0.6(16) . . . . ?
C6 C2 C5 C33 3.6(14) . . . . ?
C6 C2 C5 B1 -169.3(9) . . . . ?
C7 C9 C11 C13 -0.6(14) . . . . ?
C7 C9 C11 C44 178.5(10) . . . . ?
C7 C9 B1 C5 135.2(10) . . . . ?
C7 C9 B1 C8 -43.0(14) . . . . ?
C7 C10 C23 C13 -1.8(15) . . . . ?
C7 C10 C23 C16 -178.2(9) . . . . ?
C8 C3 C14 C29 0.2(17) . . . . ?
C8 C4 C26 C29 -2.4(15) . . . . ?
C9 C7 C10 C23 -0.2(15) . . . . ?
C9 C11 C13 C23 -1.5(16) . . . . ?
C10 C7 C9 C11 1.4(14) . . . . ?
C10 C7 C9 B1 -177.7(9) . . . . ?
C11 C9 B1 C5 -43.8(14) . . . . ?
C11 C9 B1 C8 138.0(11) . . . . ?
C11 C13 C23 C10 2.6(15) . . . . ?
C11 C13 C23 C16 179.1(10) . . . . ?
C12 C7 C9 C11 -179.6(9) . . . . ?
C12 C7 C9 B1 1.4(14) . . . . ?
C12 C7 C10 C23 -179.3(9) . . . . ?
N4 C53 C54 N6 3.0(18) . . . . ?
N4 C53 C63 C55 2(3) . . . . ?
C14 C3 C8 C4 -1.3(15) . . . . ?
C14 C3 C8 B1 178.0(10) . . . . ?
C14 C29 C37 C40 -179.3(11) . . . . ?
C14 C29 C37 C55 3.8(18) . . . . ?
C15 N3 C39 Ag1 8.3(19) . . . . ?
C15 N3 C39 N5 -178.2(10) . . . . ?
C15 N3 C42 C52 178.9(11) . . . . ?
C15 N3 C42 C56 -3.9(18) . . . . ?
C15 C16 C23 C10 -7.1(16) . . . . ?
C15 C16 C23 C13 176.7(10) . . . . ?
C15 C16 C36 C56 -1.9(19) . . . . ?
C16 C36 C56 C42 -1(2) . . . . ?
C17 N1 C28 Ag1 9.8(16) . . . 2_655 ?
C17 N1 C28 N2 -178.5(9) . . . . ?
C17 N1 C43 C35 179.4(10) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C17 C22 C66 -177.1(11) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C65 178.4(10) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C20 C21 C22 C66 177.1(11) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C22 C17 C18 C67 178.4(11) . . . . ?
C23 C16 C36 C56 177.4(13) . . . . ?
C24 C4 C8 C3 179.5(9) . . . . ?
C24 C4 C8 B1 0.1(14) . . . . ?
C24 C4 C26 C29 -179.7(9) . . . . ?
C25 C2 C5 C33 179.4(9) . . . . ?
C25 C2 C5 B1 6.5(15) . . . . ?
C25 C2 C6 C1 179.4(9) . . . . ?
C26 C4 C8 C3 2.4(14) . . . . ?
C26 C4 C8 B1 -177.0(9) . . . . ?
C26 C29 C37 C40 6.4(18) . . . . ?
C26 C29 C37 C55 -170.5(11) . . . . ?
C27 C30 C34 N2 0.5(16) . . . . ?
C27 C31 C35 N2 1.9(17) . . . . ?
C27 C31 C35 C43 -179.5(14) . . . . ?
C28 N1 C17 C18 85.3(11) . . . . ?
C28 N1 C17 C22 -95.5(11) . . . . ?
C28 N1 C43 C35 2.8(14) . . . . ?
C28 N2 C34 C30 178.1(11) . . . . ?
C28 N2 C35 C31 -179.5(10) . . . . ?
C28 N2 C35 C43 1.5(13) . . . . ?
C29 C37 C40 N4 -175.6(11) . . . . ?
C29 C37 C55 C63 176.8(14) . . . . ?
C30 C1 C6 C2 -178.8(9) . . . . ?
C30 C1 C32 C33 -178.2(10) . . . . ?
C30 C27 C31 C35 -1.9(18) . . . . ?
C31 C27 C30 C1 -179.7(11) . . . . ?
C31 C27 C30 C34 0.7(17) . . . . ?
C31 C35 C43 N1 178.8(14) . . . . ?
N6 C46 C47 C48 -176.6(9) . . . . ?
N6 C46 C47 C69 2.7(12) . . . . ?
N6 C46 C51 C50 176.4(9) . . . . ?
N6 C46 C51 C68 -6.9(13) . . . . ?
C32 C1 C6 C2 2.4(14) . . . . ?
C32 C1 C30 C27 19.8(16) . . . . ?
C32 C1 C30 C34 -160.7(11) . . . . ?
C33 C5 B1 C8 -50.8(14) . . . . ?
C33 C5 B1 C9 131.0(10) . . . . ?
C34 N2 C28 Ag1 -6.2(16) . . . 2_655 ?
C34 N2 C28 N1 -178.6(10) . . . . ?
C34 N2 C35 C31 -0.7(16) . . . . ?
C34 N2 C35 C43 -179.7(10) . . . . ?
C35 N2 C28 Ag1 172.5(8) . . . 2_655 ?
C35 N2 C28 N1 0.2(12) . . . . ?
C35 N2 C34 C30 -0.5(17) . . . . ?
C36 C16 C23 C10 173.6(10) . . . . ?
C36 C16 C23 C13 -2.6(16) . . . . ?
C37 C55 C63 C53 -2(3) . . . . ?
C38 N4 C40 C37 175.0(13) . . . . ?
C38 N4 C53 C54 -2.1(18) . . . . ?
C38 N4 C53 C63 -177.3(15) . . . . ?
C38 N6 C46 C47 -85.0(14) . . . . ?
C38 N6 C46 C51 98.4(13) . . . . ?
C38 N6 C54 C53 -3.1(19) . . . . ?
B1 C5 C33 C32 172.3(10) . . . . ?
B1 C5 C33 C45 -10.4(15) . . . . ?
B1 C9 C11 C13 178.5(9) . . . . ?
B1 C9 C11 C44 -2.4(15) . . . . ?
C39 N3 C15 C16 177.1(11) . . . . ?
C39 N3 C42 C52 2.2(15) . . . . ?
C39 N3 C42 C56 179.4(12) . . . . ?
C39 N5 C52 C42 0.8(17) . . . . ?
C39 N5 C62 C57 -86.9(14) . . . . ?
C39 N5 C62 C61 95.1(13) . . . . ?
C40 N4 C38 Ag2 0(2) . . . . ?
C40 N4 C38 N6 -175.7(12) . . . . ?
C40 N4 C53 C54 174.0(13) . . . . ?
C40 N4 C53 C63 -1(2) . . . . ?
C40 C37 C55 C63 0(2) . . . . ?
C41 C3 C8 C4 -177.8(10) . . . . ?
C41 C3 C8 B1 1.6(15) . . . . ?
C41 C3 C14 C29 176.8(10) . . . . ?
C42 N3 C15 C16 0.9(16) . . . . ?
C42 N3 C39 Ag1 -175.2(10) . . . . ?
C42 N3 C39 N5 -1.7(13) . . . . ?
C43 N1 C17 C18 -90.9(11) . . . . ?
C43 N1 C17 C22 88.2(11) . . . . ?
C43 N1 C28 Ag1 -173.6(9) . . . 2_655 ?
C43 N1 C28 N2 -1.8(13) . . . . ?
C44 C11 C13 C23 179.4(10) . . . . ?
C46 N6 C38 Ag2 -0.6(19) . . . . ?
C46 N6 C38 N4 175.6(12) . . . . ?
C46 N6 C54 C53 -177.1(14) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C46 C51 C68 176.6(12) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C47 C48 C49 C72 175.6(14) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C49 C50 C51 C68 -176.4(13) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C51 C46 C47 C69 179.3(11) . . . . ?
C52 N5 C39 Ag1 175.1(10) . . . . ?
C52 N5 C39 N3 0.5(15) . . . . ?
C52 N5 C62 C57 85.6(14) . . . . ?
C52 N5 C62 C61 -92.4(14) . . . . ?
C52 C42 C56 C36 -180.0(16) . . . . ?
C53 N4 C38 Ag2 176.0(11) . . . . ?
C53 N4 C38 N6 0.2(16) . . . . ?
C53 N4 C40 C37 -0.7(19) . . . . ?
C54 N6 C38 Ag2 -174.5(10) . . . . ?
C54 N6 C38 N4 1.7(16) . . . . ?
C54 N6 C46 C47 88.0(14) . . . . ?
C54 N6 C46 C51 -88.5(15) . . . . ?
C54 C53 C63 C55 -171(2) . . . . ?
C55 C37 C40 N4 1.3(19) . . . . ?
C56 C42 C52 N5 -178.3(16) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C57 C58 C59 C70 179.2(15) . . . . ?
C58 C57 C62 N5 -178.0(10) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C59 C60 C61 C64 -172.5(13) . . . . ?
C60 C61 C62 N5 178.1(10) . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C62 N5 C39 Ag1 -11.9(17) . . . . ?
C62 N5 C39 N3 173.5(11) . . . . ?
C62 N5 C52 C42 -172.2(12) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C63 C53 C54 N6 176.9(19) . . . . ?
C64 C61 C62 N5 -9.4(14) . . . . ?
C64 C61 C62 C57 172.5(13) . . . . ?
C65 C20 C21 C22 -178.3(10) . . . . ?
C67 C18 C19 C20 -178.4(11) . . . . ?
C69 C47 C48 C49 -179.3(11) . . . . ?
C70 C59 C60 C61 -179.2(16) . . . . ?
C71 C57 C58 C59 175.2(16) . . . . ?
C71 C57 C62 N5 7.1(18) . . . . ?
C71 C57 C62 C61 -174.9(18) . . . . ?
C72 C49 C50 C51 -175.6(14) . . . . ?
F15 P2 F17 F18 97(3) . . . . ?
F15 P2 F18 F17 -110(3) . . . . ?
F16 P2 F17 F18 -80(3) . . . . ?
F16 P2 F18 F17 77(3) . . . . ?
F19 P2 F17 F18 -55(8) . . . . ?
F19 P2 F18 F17 160(4) . . . . ?
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 -0.558 0.250 0.084 1566.6 347.1 '8 MeCN,4 Et2O'
2 -0.695 0.750 -0.698 1566.6 347.1 '8 MeCN,4 Et2O'
3 0.250 0.250 0.500 30.2 0.0 ?
4 0.250 0.750 1.000 30.2 0.0 ?
5 0.750 0.250 1.000 30.2 0.0 ?
6 0.750 0.750 0.500 30.2 0.0 ?
