#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:23:32 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715266.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_7715266
loop_
_publ_author_name
'Huang, Qiu-Qin'
'Lin, Yan-Yan'
'Wang, Yu-Ling'
'Qi, Jia Yuan'
'Fu, FengFu'
'Wei, Qiao-Hua'
_publ_section_title
;
 Pargyline-phosphine copper(I) clusters with tunable emission for
 light-emitting devices.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5844
_journal_page_last               5850
_journal_paper_doi               10.1039/d4dt00022f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C36 H22 Ag6 N6 O12 S6, 2(C24 H20 P), 3(C2 H6 O)'
_chemical_formula_sum            'C90 H80 Ag6 N6 O15 P2 S6'
_chemical_formula_weight         2387.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-23 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                114.682(2)
_cell_angle_beta                 93.7390(10)
_cell_angle_gamma                106.5560(10)
_cell_formula_units_Z            1
_cell_length_a                   12.8999(3)
_cell_length_b                   13.6888(7)
_cell_length_c                   14.8392(4)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.575
_cell_measurement_theta_min      5.466
_cell_volume                     2230.63(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20358
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.724
_diffrn_reflns_theta_max         66.724
_diffrn_reflns_theta_min         5.465
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    12.576
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.5592.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       block
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         7798
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0474
_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)+(0.0644P)²+11.3184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7620
_reflns_number_total             7798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00022f2.cif
_cod_data_source_block           cu_220824c_0m
_cod_depositor_comments
'Adding full bibliography for 7715265--7715267.cif.'
_cod_original_cell_volume        2230.63(14)
_cod_database_code               7715266
_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   0.366
_shelx_estimated_absorpt_t_min   0.314
_olex2_refinement_description
;
1. Restrained distances
 O3-C11
 1.42 with sigma of 0.02
 O3-O1
 2.9 with sigma of 0.001
 O8-C41
 1.28 with sigma of 0.001
 O7-C41
 1.2 with sigma of 0.001
 O8A-C41
 1.28 with sigma of 0.001
 O7A-C41
 1.2 with sigma of 0.001
 C11-C45
 1.51 with sigma of 0.02
 O8-O7
 2.2 with sigma of 0.001
 C21-O6
 1.42 with sigma of 0.001
 O3-C45
 2.37 with sigma of 0.04
2. Restrained planarity
 O7A, O8A, C15, C41
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
N2 \\sim C7 \\sim C15 \\sim C17 \\sim C23 \\sim C31 \\sim C41: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
O3 \\sim C11 \\sim C45: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
O5: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 within
2A
O6 \\sim C21 \\sim C43: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
O4: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 within
2A
Ag2: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 within
2A
O4 \\sim O5 \\sim C30: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
O7 \\sim O7A \\sim O8 \\sim O8A \\sim H31: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C18 \\sim C19 \\sim C25 \\sim C33 \\sim C35 \\sim C39: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 2A
C2 \\sim C5 \\sim C14 \\sim C22 \\sim C36 \\sim C37: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 2A
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O3, C11, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(O7)=Sof(O8)=FVAR(1)
 Fixed Sof: O3(0.5) H3A(0.5) C11(0.5) H11A(0.5) H11B(0.5) C45(0.5) H45A(0.5)
 H45B(0.5) H45C(0.5)
6.a Riding coordinates:
 O2(H2), O6(H6A), C43(H43A,H43B,H43C)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B)
6.c Me refined with riding coordinates:
 C45(H45A,H45B,H45C)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5A), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14),
 C17(H17), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C42(H42), C46(H46)
6.e Tetrahedral OH refined with riding coordinates:
 O3(H3A), O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.40973(3) 0.37850(3) -0.15696(3) 0.03112(12) Uani 1 1 d . . . . .
Ag2 Ag 0.49218(3) 0.36341(3) 0.02998(3) 0.03391(13) Uani 1 1 d . . . A 1
Ag3 Ag 0.32169(3) 0.46925(3) 0.02137(3) 0.03301(13) Uani 1 1 d . . . . .
S1 S 0.30365(11) 0.59160(11) -0.05774(10) 0.0308(3) Uani 1 1 d . . . . .
S2 S 0.40818(11) 0.56657(12) 0.20610(11) 0.0379(3) Uani 1 1 d . . . . .
S3 S 0.34337(10) 0.21707(11) -0.11683(10) 0.0308(3) Uani 1 1 d . . . . .
P1 P 0.74001(11) 1.04080(12) 0.73074(10) 0.0316(3) Uani 1 1 d . . . . .
O1 O 0.1737(4) -0.0442(4) -0.2547(3) 0.0439(10) Uani 1 1 d D . . . .
O2 O 0.1769(4) -0.0727(4) -0.1172(4) 0.0450(10) Uani 1 1 d . . . . .
H2 H 0.165205 -0.146523 -0.162607 0.054 Uiso 1 1 d R U . . .
O3 O 0.1176(19) 0.0707(16) -0.3664(14) 0.173(7) Uani 0.5 1 d D U P B -1
H3A H 0.124494 0.016936 -0.355831 0.260 Uiso 0.5 1 calc R U P B -1
O4 O 0.1207(5) 0.6721(4) -0.1282(4) 0.0574(12) Uani 1 1 d . U . . .
O5 O 0.2138(5) 0.7461(4) -0.2164(5) 0.0673(14) Uani 1 1 d . U . . .
H5 H 0.209601 0.716010 -0.279360 0.101 Uiso 1 1 calc R U . . .
O6 O 0.2476(9) 0.7196(10) 0.5877(7) 0.144(4) Uani 1 1 d D U . . .
H6A H 0.286235 0.687327 0.541567 0.173 Uiso 1 1 d R U . . .
O7 O 0.3864(10) 0.6227(11) 0.5000(5) 0.116(4) Uani 0.538(10) 1 d D U P C 1
O7A O 0.4117(11) 0.6567(6) 0.4455(9) 0.107(5) Uani 0.462(10) 1 d D U P C 2
O8 O 0.2634(8) 0.5415(13) 0.3572(6) 0.137(5) Uani 0.538(10) 1 d D U P C 1
O8A O 0.2604(8) 0.5202(12) 0.4312(10) 0.127(5) Uani 0.462(10) 1 d D U P C 2
N1 N 0.2944(4) 0.4282(4) -0.2417(4) 0.0316(10) Uani 1 1 d . . . . .
N2 N 0.4627(4) 0.3854(5) 0.1898(4) 0.0422(10) Uani 1 1 d . U . . .
N3 N 0.1926(4) 0.2949(4) -0.0183(3) 0.0297(9) Uani 1 1 d . . . . .
C1 C 0.1434(4) 0.0913(4) -0.1016(4) 0.0283(11) Uani 1 1 d . . . . .
C2 C 0.9899(6) 1.4001(6) 0.8411(6) 0.0602(16) Uani 1 1 d . U . . .
H2A H 1.041182 1.474959 0.862385 0.072 Uiso 1 1 calc R U . . .
C3 C 0.8062(5) 0.8135(5) 0.8142(5) 0.0407(14) Uani 1 1 d . . . . .
H3 H 0.785726 0.783486 0.860239 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0463(4) 0.0804(5) -0.0663(4) 0.0296(11) Uani 1 1 d . . . . .
H4 H -0.003607 0.006405 -0.082749 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8796(7) 1.3833(7) 0.8420(7) 0.0726(18) Uani 1 1 d . U . . .
H5A H 0.855462 1.447363 0.865519 0.087 Uiso 1 1 calc R U . . .
C6 C 0.0211(5) 0.1759(5) -0.0075(4) 0.0314(11) Uani 1 1 d . . . . .
H6 H -0.045447 0.169518 0.017192 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4876(6) 0.3176(6) 0.2253(6) 0.0483(13) Uani 1 1 d . U . . .
H7 H 0.511(7) 0.259(7) 0.189(6) 0.058 Uiso 1 1 d . U . . .
C8 C 0.0972(5) 0.2814(5) 0.0140(4) 0.0313(11) Uani 1 1 d . . . . .
H8 H 0.080936 0.348120 0.053928 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2239(8) 0.4173(7) -0.3993(5) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.211037 0.380494 -0.471339 0.080 Uiso 1 1 calc R U . . .
C10 C 0.1674(4) -0.0167(5) -0.1661(5) 0.0331(12) Uani 1 1 d . . . . .
C11 C 0.042(2) 0.023(3) -0.4662(18) 0.153(7) Uani 0.5 1 d D U P B -1
H11A H -0.019818 -0.045958 -0.475748 0.183 Uiso 0.5 1 calc R U P B -1
H11B H 0.082321 -0.001320 -0.521228 0.183 Uiso 0.5 1 calc R U P B -1
C12 C 0.2162(4) 0.2011(5) -0.0762(4) 0.0282(11) Uani 1 1 d . . . . .
C13 C 0.9040(6) 0.8157(6) 0.6833(5) 0.0479(16) Uani 1 1 d . . . . .
H13 H 0.951370 0.788212 0.640370 0.057 Uiso 1 1 calc R U . . .
C14 C 0.9513(5) 1.1980(5) 0.7778(5) 0.0392(11) Uani 1 1 d . U . . .
H14 H 0.976394 1.134605 0.755032 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3983(6) 0.4745(7) 0.3393(5) 0.0587(15) Uani 1 1 d . U . . .
C16 C 0.2669(4) 0.5207(4) -0.1909(4) 0.0305(11) Uani 1 1 d . . . . .
C17 C 0.4724(6) 0.3230(7) 0.3175(6) 0.0546(14) Uani 1 1 d . U . . .
H17 H 0.492679 0.274474 0.340497 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6853(5) 0.9920(6) 0.5990(5) 0.0435(12) Uani 1 1 d . U . . .
C19 C 0.5940(7) 0.9173(8) 0.3979(6) 0.0692(17) Uani 1 1 d . U . . .
H19 H 0.563098 0.891650 0.328747 0.083 Uiso 1 1 calc R U . . .
C20 C 0.6315(5) 1.0456(5) 0.7999(4) 0.0343(12) Uani 1 1 d . . . . .
C21 C 0.1478(11) 0.7134(16) 0.5356(11) 0.158(4) Uani 1 1 d D U . . .
H21A H 0.150461 0.793654 0.560863 0.189 Uiso 1 1 calc R U . . .
H21B H 0.087906 0.676357 0.561466 0.189 Uiso 1 1 calc R U . . .
C22 C 0.8411(5) 1.1818(5) 0.7797(5) 0.0412(12) Uani 1 1 d . U . . .
C23 C 0.4233(5) 0.4663(6) 0.2474(5) 0.0465(13) Uani 1 1 d . U . . .
C24 C 0.2720(6) 0.3777(6) -0.3439(5) 0.0460(15) Uani 1 1 d . . . . .
H24 H 0.290618 0.311245 -0.378978 0.055 Uiso 1 1 calc R U . . .
C25 C 0.6299(6) 0.8757(7) 0.5356(5) 0.0519(14) Uani 1 1 d . U . . .
H25 H 0.624424 0.821526 0.560890 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4674(6) 1.0397(6) 0.9101(6) 0.0470(16) Uani 1 1 d . . . . .
H26 H 0.410676 1.037848 0.947741 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1945(8) 0.5121(7) -0.3486(5) 0.060(2) Uani 1 1 d . . . . .
H27 H 0.160275 0.540957 -0.385647 0.072 Uiso 1 1 calc R U . . .
C28 C 0.7671(5) 0.8966(5) 0.8105(4) 0.0355(12) Uani 1 1 d . . . . .
H28 H 0.721103 0.924792 0.854814 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8646(5) 0.8975(5) 0.6772(5) 0.0388(13) Uani 1 1 d . . . . .
H29 H 0.884501 0.925498 0.629701 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1784(6) 0.6682(5) -0.1893(5) 0.0435(13) Uani 1 1 d . U . . .
C31 C 0.4269(6) 0.4009(7) 0.3754(5) 0.0551(14) Uani 1 1 d . U . . .
H31 H 0.414283 0.406369 0.439443 0.066 Uiso 1 1 calc R U . . .
C32 C 0.5748(6) 1.1080(5) 0.9593(5) 0.0443(15) Uani 1 1 d . . . . .
H32 H 0.592129 1.152545 1.031008 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5832(7) 0.8399(8) 0.4357(6) 0.0638(16) Uani 1 1 d . U . . .
H33 H 0.543162 0.761010 0.392885 0.077 Uiso 1 1 calc R U . . .
C34 C 0.5228(5) 0.9753(5) 0.7511(5) 0.0369(13) Uani 1 1 d . . . . .
H34 H 0.505006 0.928367 0.679796 0.044 Uiso 1 1 calc R U . . .
C35 C 0.6937(6) 1.0693(7) 0.5604(6) 0.0567(14) Uani 1 1 d . U . . .
H35 H 0.730066 1.148913 0.603192 0.068 Uiso 1 1 calc R U . . .
C36 C 1.0251(5) 1.3078(6) 0.8093(5) 0.0453(12) Uani 1 1 d . U . . .
H36 H 1.101193 1.319280 0.808783 0.054 Uiso 1 1 calc R U . . .
C37 C 0.8034(6) 1.2748(6) 0.8092(7) 0.0617(16) Uani 1 1 d . U . . .
H37 H 0.726920 1.263547 0.806724 0.074 Uiso 1 1 calc R U . . .
C38 C 0.6579(6) 1.1122(5) 0.9051(5) 0.0434(14) Uani 1 1 d . . . . .
H38 H 0.732077 1.159950 0.939043 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6489(7) 1.0305(8) 0.4591(6) 0.0687(16) Uani 1 1 d . U . . .
H39 H 0.656731 1.083610 0.432278 0.082 Uiso 1 1 calc R U . . .
C40 C 0.7961(5) 0.9384(5) 0.7405(4) 0.0344(12) Uani 1 1 d . . . . .
C41 C 0.3542(6) 0.5579(5) 0.4112(4) 0.081(2) Uani 1 1 d D U . . .
C42 C 0.4416(5) 0.9734(6) 0.8057(6) 0.0456(15) Uani 1 1 d . . . . .
H42 H 0.367162 0.926607 0.771900 0.055 Uiso 1 1 calc R U . . .
C43 C 0.1079(19) 0.6598(19) 0.4257(15) 0.183(5) Uani 1 1 d . U . . .
H43A H 0.097235 0.577925 0.395938 0.274 Uiso 1 1 d R U . . .
H43B H 0.170335 0.698835 0.404598 0.274 Uiso 1 1 d R U . . .
H43C H 0.040675 0.669995 0.402548 0.274 Uiso 1 1 d R U . . .
C44 C 0.2148(5) 0.5656(5) -0.2428(5) 0.0367(13) Uani 1 1 d . . . . .
C45 C -0.005(2) 0.110(3) -0.473(2) 0.148(7) Uani 0.5 1 d D U P B -1
H45A H -0.054541 0.075940 -0.538877 0.223 Uiso 0.5 1 calc R U P B -1
H45B H -0.046222 0.132537 -0.418809 0.223 Uiso 0.5 1 calc R U P B -1
H45C H 0.055810 0.177128 -0.464242 0.223 Uiso 0.5 1 calc R U P B -1
C46 C 0.8749(5) 0.7745(5) 0.7510(5) 0.0447(15) Uani 1 1 d . . . . .
H46 H 0.902164 0.718410 0.754645 0.054 Uiso 1 1 calc R U . . .
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'
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'
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
Ag2 Ag1 Ag2 86.509(15) . 2_665 ?
Ag3 Ag1 Ag2 60.722(14) . . ?
Ag3 Ag1 Ag2 65.142(13) . 2_665 ?
S2 Ag1 Ag2 75.75(3) 2_665 2_665 ?
S2 Ag1 Ag2 98.20(4) 2_665 . ?
S2 Ag1 Ag3 135.66(4) 2_665 . ?
S3 Ag1 Ag2 52.26(3) . . ?
S3 Ag1 Ag2 134.04(4) . 2_665 ?
S3 Ag1 Ag3 75.99(3) . . ?
S3 Ag1 S2 123.83(5) . 2_665 ?
N1 Ag1 Ag2 81.67(11) . 2_665 ?
N1 Ag1 Ag2 150.53(11) . . ?
N1 Ag1 Ag3 89.84(11) . . ?
N1 Ag1 S2 104.82(12) . 2_665 ?
N1 Ag1 S3 123.06(12) . . ?
Ag1 Ag2 Ag1 93.492(15) . 2_665 ?
Ag1 Ag2 Ag3 55.049(12) 2_665 2_665 ?
Ag1 Ag2 Ag3 67.433(14) . 2_665 ?
Ag3 Ag2 Ag1 57.384(13) . . ?
Ag3 Ag2 Ag1 69.858(14) . 2_665 ?
Ag3 Ag2 Ag3 95.597(15) . 2_665 ?
S1 Ag2 Ag1 110.27(3) 2_665 . ?
S1 Ag2 Ag1 74.97(3) 2_665 2_665 ?
S1 Ag2 Ag3 141.22(3) 2_665 . ?
S1 Ag2 Ag3 49.58(3) 2_665 2_665 ?
S3 Ag2 Ag1 140.30(3) . 2_665 ?
S3 Ag2 Ag1 52.23(3) . . ?
S3 Ag2 Ag3 114.25(3) . 2_665 ?
S3 Ag2 Ag3 74.05(3) . . ?
S3 Ag2 S1 130.90(4) . 2_665 ?
N2 Ag2 Ag1 78.26(13) . 2_665 ?
N2 Ag2 Ag1 144.92(14) . . ?
N2 Ag2 Ag3 88.06(14) . . ?
N2 Ag2 Ag3 127.74(13) . 2_665 ?
N2 Ag2 S1 100.49(13) . 2_665 ?
N2 Ag2 S3 116.80(13) . . ?
Ag1 Ag3 Ag2 61.894(14) . . ?
Ag1 Ag3 Ag2 59.808(13) . 2_665 ?
Ag2 Ag3 Ag2 84.403(15) . 2_665 ?
S1 Ag3 Ag1 78.40(3) . . ?
S1 Ag3 Ag2 131.48(3) . . ?
S1 Ag3 Ag2 50.36(3) . 2_665 ?
S1 Ag3 S2 117.37(5) . . ?
S2 Ag3 Ag1 131.82(4) . . ?
S2 Ag3 Ag2 76.92(4) . . ?
S2 Ag3 Ag2 94.11(4) . 2_665 ?
N3 Ag3 Ag1 93.25(11) . . ?
N3 Ag3 Ag2 152.64(11) . 2_665 ?
N3 Ag3 Ag2 86.67(11) . . ?
N3 Ag3 S1 124.26(12) . . ?
N3 Ag3 S2 108.97(12) . . ?
Ag3 S1 Ag2 80.06(4) . 2_665 ?
C16 S1 Ag2 100.84(18) . 2_665 ?
C16 S1 Ag3 114.67(18) . . ?
Ag3 S2 Ag1 86.99(5) . 2_665 ?
C23 S2 Ag1 100.9(2) . 2_665 ?
C23 S2 Ag3 111.0(2) . . ?
Ag1 S3 Ag2 75.51(4) . . ?
C12 S3 Ag1 115.35(18) . . ?
C12 S3 Ag2 108.24(18) . . ?
C18 P1 C40 108.2(3) . . ?
C20 P1 C18 110.1(3) . . ?
C20 P1 C22 109.6(3) . . ?
C20 P1 C40 107.5(3) . . ?
C22 P1 C18 108.4(3) . . ?
C22 P1 C40 113.1(3) . . ?
C10 O2 H2 108.7 . . ?
C11 O3 H3A 109.5 . . ?
C30 O5 H5 109.5 . . ?
C21 O6 H6A 109.2 . . ?
C16 N1 Ag1 120.0(4) . . ?
C16 N1 C24 119.3(5) . . ?
C24 N1 Ag1 119.5(4) . . ?
C7 N2 Ag2 119.4(5) . . ?
C7 N2 C23 119.6(6) . . ?
C23 N2 Ag2 121.0(4) . . ?
C8 N3 Ag3 124.0(3) . . ?
C8 N3 C12 118.8(5) . . ?
C12 N3 Ag3 117.1(3) . . ?
C4 C1 C10 118.7(5) . . ?
C4 C1 C12 118.8(5) . . ?
C12 C1 C10 122.5(5) . . ?
C5 C2 H2A 120.3 . . ?
C36 C2 H2A 120.3 . . ?
C36 C2 C5 119.3(7) . . ?
C28 C3 H3 119.9 . . ?
C46 C3 H3 119.9 . . ?
C46 C3 C28 120.1(6) . . ?
C1 C4 H4 119.6 . . ?
C6 C4 C1 120.8(5) . . ?
C6 C4 H4 119.6 . . ?
C2 C5 H5A 119.4 . . ?
C2 C5 C37 121.2(8) . . ?
C37 C5 H5A 119.4 . . ?
C4 C6 H6 121.6 . . ?
C4 C6 C8 116.9(5) . . ?
C8 C6 H6 121.6 . . ?
N2 C7 H7 124(5) . . ?
N2 C7 C17 123.8(7) . . ?
C17 C7 H7 112(5) . . ?
N3 C8 C6 123.8(5) . . ?
N3 C8 H8 118.1 . . ?
C6 C8 H8 118.1 . . ?
C24 C9 H9 120.8 . . ?
C24 C9 C27 118.4(6) . . ?
C27 C9 H9 120.8 . . ?
O1 C10 O2 126.3(5) . . ?
O1 C10 C1 121.7(5) . . ?
O2 C10 C1 112.0(5) . . ?
O3 C11 H11A 109.4 . . ?
O3 C11 H11B 109.4 . . ?
O3 C11 C45 111(2) . . ?
H11A C11 H11B 108.0 . . ?
C45 C11 H11A 109.4 . . ?
C45 C11 H11B 109.4 . . ?
N3 C12 S3 119.6(4) . . ?
N3 C12 C1 120.9(5) . . ?
C1 C12 S3 119.5(4) . . ?
C29 C13 H13 119.9 . . ?
C46 C13 H13 119.9 . . ?
C46 C13 C29 120.2(6) . . ?
C22 C14 H14 120.3 . . ?
C22 C14 C36 119.4(6) . . ?
C36 C14 H14 120.3 . . ?
C23 C15 C31 117.4(7) . . ?
C23 C15 C41 127.8(7) . . ?
C31 C15 C41 114.5(6) . . ?
N1 C16 S1 119.3(4) . . ?
N1 C16 C44 120.9(5) . . ?
C44 C16 S1 119.7(4) . . ?
C7 C17 H17 121.2 . . ?
C7 C17 C31 117.6(7) . . ?
C31 C17 H17 121.2 . . ?
C25 C18 P1 120.0(5) . . ?
C35 C18 P1 120.6(6) . . ?
C35 C18 C25 119.3(6) . . ?
C33 C19 H19 119.9 . . ?
C39 C19 H19 119.9 . . ?
C39 C19 C33 120.2(8) . . ?
C34 C20 P1 120.5(5) . . ?
C34 C20 C38 119.8(5) . . ?
C38 C20 P1 119.5(5) . . ?
O6 C21 H21A 105.6 . . ?
O6 C21 H21B 105.6 . . ?
O6 C21 C43 126.9(15) . . ?
H21A C21 H21B 106.1 . . ?
C43 C21 H21A 105.6 . . ?
C43 C21 H21B 105.6 . . ?
C14 C22 P1 121.4(5) . . ?
C14 C22 C37 120.2(6) . . ?
C37 C22 P1 118.0(5) . . ?
N2 C23 S2 118.6(5) . . ?
N2 C23 C15 121.2(7) . . ?
C15 C23 S2 120.2(6) . . ?
N1 C24 C9 123.2(6) . . ?
N1 C24 H24 118.4 . . ?
C9 C24 H24 118.4 . . ?
C18 C25 H25 120.2 . . ?
C33 C25 C18 119.5(8) . . ?
C33 C25 H25 120.2 . . ?
C32 C26 H26 119.9 . . ?
C32 C26 C42 120.2(6) . . ?
C42 C26 H26 119.9 . . ?
C9 C27 H27 120.0 . . ?
C9 C27 C44 120.0(6) . . ?
C44 C27 H27 120.0 . . ?
C3 C28 H28 120.4 . . ?
C3 C28 C40 119.3(6) . . ?
C40 C28 H28 120.4 . . ?
C13 C29 H29 120.0 . . ?
C13 C29 C40 119.9(6) . . ?
C40 C29 H29 120.0 . . ?
O4 C30 O5 124.7(6) . . ?
O4 C30 C44 121.8(5) . . ?
O5 C30 C44 113.5(5) . . ?
C15 C31 H31 120.0 . . ?
C17 C31 C15 120.1(7) . . ?
C17 C31 H31 120.0 . . ?
C26 C32 H32 119.8 . . ?
C26 C32 C38 120.3(6) . . ?
C38 C32 H32 119.8 . . ?
C19 C33 C25 120.5(8) . . ?
C19 C33 H33 119.8 . . ?
C25 C33 H33 119.8 . . ?
C20 C34 H34 119.9 . . ?
C42 C34 C20 120.1(6) . . ?
C42 C34 H34 119.9 . . ?
C18 C35 H35 120.1 . . ?
C18 C35 C39 119.9(8) . . ?
C39 C35 H35 120.1 . . ?
C2 C36 C14 121.0(6) . . ?
C2 C36 H36 119.5 . . ?
C14 C36 H36 119.5 . . ?
C5 C37 C22 118.7(7) . . ?
C5 C37 H37 120.6 . . ?
C22 C37 H37 120.6 . . ?
C20 C38 H38 120.4 . . ?
C32 C38 C20 119.3(6) . . ?
C32 C38 H38 120.4 . . ?
C19 C39 C35 120.6(9) . . ?
C19 C39 H39 119.7 . . ?
C35 C39 H39 119.7 . . ?
C28 C40 P1 119.6(4) . . ?
C29 C40 P1 120.7(5) . . ?
C29 C40 C28 119.7(6) . . ?
O7 C41 O8 124.78(17) . . ?
O7 C41 C15 131.8(6) . . ?
O7A C41 O8A 125.9(10) . . ?
O7A C41 C15 115.5(8) . . ?
O8 C41 C15 103.2(6) . . ?
O8A C41 C15 118.6(8) . . ?
C26 C42 H42 119.9 . . ?
C34 C42 C26 120.2(6) . . ?
C34 C42 H42 119.9 . . ?
C21 C43 H43A 110.2 . . ?
C21 C43 H43B 101.9 . . ?
C21 C43 H43C 116.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.4 . . ?
H43B C43 H43C 109.5 . . ?
C16 C44 C30 123.3(5) . . ?
C27 C44 C16 118.1(5) . . ?
C27 C44 C30 118.6(6) . . ?
C11 C45 H45A 109.5 . . ?
C11 C45 H45B 109.5 . . ?
C11 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C3 C46 H46 119.6 . . ?
C13 C46 C3 120.7(6) . . ?
C13 C46 H46 119.6 . . ?
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 Ag2 3.0356(6) 2_665 ?
Ag1 Ag2 3.0145(6) . ?
Ag1 Ag3 2.8786(5) . ?
Ag1 S2 2.5078(14) 2_665 ?
Ag1 S3 2.4613(13) . ?
Ag1 N1 2.303(5) . ?
Ag2 Ag3 2.9810(6) . ?
Ag2 Ag3 3.1866(6) 2_665 ?
Ag2 S1 2.4915(14) 2_665 ?
Ag2 S3 2.4622(14) . ?
Ag2 N2 2.333(5) . ?
Ag3 S1 2.4630(14) . ?
Ag3 S2 2.4976(15) . ?
Ag3 N3 2.291(4) . ?
S1 C16 1.756(6) . ?
S2 C23 1.771(7) . ?
S3 C12 1.772(5) . ?
P1 C18 1.796(6) . ?
P1 C20 1.788(6) . ?
P1 C22 1.796(6) . ?
P1 C40 1.802(6) . ?
O1 C10 1.222(7) . ?
O2 H2 0.9102 . ?
O2 C10 1.279(7) . ?
O3 H3A 0.8400 . ?
O3 C11 1.488(18) . ?
O4 C30 1.203(8) . ?
O5 H5 0.8400 . ?
O5 C30 1.269(8) . ?
O6 H6A 0.9105 . ?
O6 C21 1.4205(10) . ?
O7 C41 1.2000(10) . ?
O7A C41 1.2003(10) . ?
O8 C41 1.2813(10) . ?
O8A C41 1.2797(10) . ?
N1 C16 1.338(7) . ?
N1 C24 1.347(8) . ?
N2 C7 1.342(9) . ?
N2 C23 1.342(9) . ?
N3 C8 1.341(7) . ?
N3 C12 1.347(7) . ?
C1 C4 1.382(8) . ?
C1 C10 1.522(7) . ?
C1 C12 1.400(7) . ?
C2 H2A 0.9500 . ?
C2 C5 1.377(11) . ?
C2 C36 1.372(10) . ?
C3 H3 0.9500 . ?
C3 C28 1.387(9) . ?
C3 C46 1.382(10) . ?
C4 H4 0.9500 . ?
C4 C6 1.379(8) . ?
C5 H5A 0.9500 . ?
C5 C37 1.382(11) . ?
C6 H6 0.9500 . ?
C6 C8 1.386(8) . ?
C7 H7 0.90(8) . ?
C7 C17 1.369(10) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C24 1.361(10) . ?
C9 C27 1.377(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C45 1.513(19) . ?
C13 H13 0.9500 . ?
C13 C29 1.386(9) . ?
C13 C46 1.367(10) . ?
C14 H14 0.9500 . ?
C14 C22 1.378(8) . ?
C14 C36 1.387(9) . ?
C15 C23 1.389(9) . ?
C15 C31 1.441(12) . ?
C15 C41 1.482(10) . ?
C16 C44 1.409(8) . ?
C17 H17 0.9500 . ?
C17 C31 1.370(11) . ?
C18 C25 1.394(10) . ?
C18 C35 1.381(10) . ?
C19 H19 0.9500 . ?
C19 C33 1.370(13) . ?
C19 C39 1.358(13) . ?
C20 C34 1.390(8) . ?
C20 C38 1.396(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C43 1.46(2) . ?
C22 C37 1.403(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C33 1.382(10) . ?
C26 H26 0.9500 . ?
C26 C32 1.373(10) . ?
C26 C42 1.387(10) . ?
C27 H27 0.9500 . ?
C27 C44 1.395(9) . ?
C28 H28 0.9500 . ?
C28 C40 1.404(9) . ?
C29 H29 0.9500 . ?
C29 C40 1.389(8) . ?
C30 C44 1.523(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C38 1.385(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C42 1.366(9) . ?
C35 H35 0.9500 . ?
C35 C39 1.385(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9801 . ?
C43 H43B 0.9799 . ?
C43 H43C 0.9801 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S2 C23 N2 -46.3(5) 2_665 . . . ?
Ag1 S2 C23 C15 131.6(5) 2_665 . . . ?
Ag1 S3 C12 N3 -35.9(5) . . . . ?
Ag1 S3 C12 C1 146.4(4) . . . . ?
Ag1 N1 C16 S1 -8.6(6) . . . . ?
Ag1 N1 C16 C44 167.6(4) . . . . ?
Ag1 N1 C24 C9 -166.3(7) . . . . ?
Ag2 S1 C16 N1 56.6(4) 2_665 . . . ?
Ag2 S1 C16 C44 -119.6(4) 2_665 . . . ?
Ag2 S3 C12 N3 46.3(5) . . . . ?
Ag2 S3 C12 C1 -131.4(4) . . . . ?
Ag2 N2 C7 C17 -179.4(5) . . . . ?
Ag2 N2 C23 S2 -6.8(7) . . . . ?
Ag2 N2 C23 C15 175.4(5) . . . . ?
Ag3 S1 C16 N1 -27.3(5) . . . . ?
Ag3 S1 C16 C44 156.4(4) . . . . ?
Ag3 S2 C23 N2 44.7(6) . . . . ?
Ag3 S2 C23 C15 -137.4(5) . . . . ?
Ag3 N3 C8 C6 -177.8(4) . . . . ?
Ag3 N3 C12 S3 0.5(5) . . . . ?
Ag3 N3 C12 C1 178.2(4) . . . . ?
S1 C16 C44 C27 175.2(6) . . . . ?
S1 C16 C44 C30 -5.8(8) . . . . ?
P1 C18 C25 C33 176.6(5) . . . . ?
P1 C18 C35 C39 -178.6(6) . . . . ?
P1 C20 C34 C42 175.4(5) . . . . ?
P1 C20 C38 C32 -174.4(5) . . . . ?
P1 C22 C37 C5 -176.6(7) . . . . ?
O4 C30 C44 C16 -52.7(10) . . . . ?
O4 C30 C44 C27 126.3(8) . . . . ?
O5 C30 C44 C16 127.9(7) . . . . ?
O5 C30 C44 C27 -53.0(9) . . . . ?
N1 C16 C44 C27 -1.0(9) . . . . ?
N1 C16 C44 C30 178.1(5) . . . . ?
N2 C7 C17 C31 1.4(11) . . . . ?
C1 C4 C6 C8 -0.1(8) . . . . ?
C2 C5 C37 C22 3.3(15) . . . . ?
C3 C28 C40 P1 176.9(4) . . . . ?
C3 C28 C40 C29 -0.9(8) . . . . ?
C4 C1 C10 O1 115.8(6) . . . . ?
C4 C1 C10 O2 -62.7(7) . . . . ?
C4 C1 C12 S3 177.7(4) . . . . ?
C4 C1 C12 N3 0.1(8) . . . . ?
C4 C6 C8 N3 -0.6(8) . . . . ?
C5 C2 C36 C14 0.2(12) . . . . ?
C7 N2 C23 S2 171.8(5) . . . . ?
C7 N2 C23 C15 -6.0(9) . . . . ?
C7 C17 C31 C15 -0.8(10) . . . . ?
C8 N3 C12 S3 -178.3(4) . . . . ?
C8 N3 C12 C1 -0.7(8) . . . . ?
C9 C27 C44 C16 0.7(12) . . . . ?
C9 C27 C44 C30 -178.4(8) . . . . ?
C10 C1 C4 C6 179.9(5) . . . . ?
C10 C1 C12 S3 -1.9(7) . . . . ?
C10 C1 C12 N3 -179.5(5) . . . . ?
C12 N3 C8 C6 1.0(8) . . . . ?
C12 C1 C4 C6 0.3(8) . . . . ?
C12 C1 C10 O1 -64.7(7) . . . . ?
C12 C1 C10 O2 116.9(6) . . . . ?
C13 C29 C40 P1 -177.8(5) . . . . ?
C13 C29 C40 C28 0.0(9) . . . . ?
C14 C22 C37 C5 -3.9(12) . . . . ?
C16 N1 C24 C9 1.3(11) . . . . ?
C18 P1 C20 C34 25.7(6) . . . . ?
C18 P1 C20 C38 -160.5(5) . . . . ?
C18 P1 C22 C14 -90.6(6) . . . . ?
C18 P1 C22 C37 82.0(7) . . . . ?
C18 P1 C40 C28 -130.7(5) . . . . ?
C18 P1 C40 C29 47.0(6) . . . . ?
C18 C25 C33 C19 2.2(11) . . . . ?
C18 C35 C39 C19 1.8(13) . . . . ?
C20 P1 C18 C25 -78.4(6) . . . . ?
C20 P1 C18 C35 99.1(6) . . . . ?
C20 P1 C22 C14 149.2(5) . . . . ?
C20 P1 C22 C37 -38.2(7) . . . . ?
C20 P1 C40 C28 -11.8(5) . . . . ?
C20 P1 C40 C29 165.9(5) . . . . ?
C20 C34 C42 C26 -1.5(9) . . . . ?
C22 P1 C18 C25 161.7(5) . . . . ?
C22 P1 C18 C35 -20.8(7) . . . . ?
C22 P1 C20 C34 144.8(5) . . . . ?
C22 P1 C20 C38 -41.4(6) . . . . ?
C22 P1 C40 C28 109.3(5) . . . . ?
C22 P1 C40 C29 -73.0(5) . . . . ?
C22 C14 C36 C2 -0.8(10) . . . . ?
C23 N2 C7 C17 2.0(10) . . . . ?
C23 C15 C31 C17 -2.9(10) . . . . ?
C23 C15 C41 O7 -125.9(13) . . . . ?
C23 C15 C41 O7A -60.7(10) . . . . ?
C23 C15 C41 O8 58.3(12) . . . . ?
C23 C15 C41 O8A 119.3(10) . . . . ?
C24 N1 C16 S1 -176.2(5) . . . . ?
C24 N1 C16 C44 0.0(8) . . . . ?
C24 C9 C27 C44 0.5(14) . . . . ?
C25 C18 C35 C39 -1.1(11) . . . . ?
C26 C32 C38 C20 -0.5(9) . . . . ?
C27 C9 C24 N1 -1.6(14) . . . . ?
C28 C3 C46 C13 -0.9(9) . . . . ?
C29 C13 C46 C3 -0.1(10) . . . . ?
C31 C15 C23 S2 -171.4(5) . . . . ?
C31 C15 C23 N2 6.4(10) . . . . ?
C31 C15 C41 O7 48.1(14) . . . . ?
C31 C15 C41 O7A 113.3(9) . . . . ?
C31 C15 C41 O8 -127.7(9) . . . . ?
C31 C15 C41 O8A -66.7(9) . . . . ?
C32 C26 C42 C34 0.3(9) . . . . ?
C33 C19 C39 C35 -0.6(13) . . . . ?
C34 C20 C38 C32 -0.6(9) . . . . ?
C35 C18 C25 C33 -0.9(10) . . . . ?
C36 C2 C5 C37 -1.5(15) . . . . ?
C36 C14 C22 P1 175.1(5) . . . . ?
C36 C14 C22 C37 2.7(10) . . . . ?
C38 C20 C34 C42 1.6(9) . . . . ?
C39 C19 C33 C25 -1.5(13) . . . . ?
C40 P1 C18 C25 38.7(6) . . . . ?
C40 P1 C18 C35 -143.7(6) . . . . ?
C40 P1 C20 C34 -91.9(5) . . . . ?
C40 P1 C20 C38 81.9(5) . . . . ?
C40 P1 C22 C14 29.3(7) . . . . ?
C40 P1 C22 C37 -158.1(6) . . . . ?
C41 C15 C23 S2 2.4(10) . . . . ?
C41 C15 C23 N2 -179.8(6) . . . . ?
C41 C15 C31 C17 -177.6(6) . . . . ?
C42 C26 C32 C38 0.7(9) . . . . ?
C46 C3 C28 C40 1.3(8) . . . . ?
C46 C13 C29 C40 0.5(10) . . . . ?
