#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:08:13 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247277.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_7247277
loop_
_publ_author_name
'Sun, Zhen-Zhou'
'Hu, Fu-Zhen'
'Gao, Cheng-Jie'
'Mou, Wen-Long'
'Wang, Guo'
'Zhu, Ning'
'Pan, Xun'
'Li, Zhong-Feng'
'Han, Hong-Liang'
'Fu, Hongbing'
'Xin, Xiu-Lan'
'Dai, Lixiong'
'Jin, Qiong-Hua'
'Qiu, Qi-Ming'
_publ_section_title
;
 One-dimensional infinite chain Ag(i) complex with high quantum yield and
 TADF property: prepared by metal ion adjustment
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5405
_journal_page_last               5412
_journal_paper_doi               10.1039/D3CE00764B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C45 H36 Ag N6 P2, C F3 O3 S'
_chemical_formula_sum            'C46 H36 Ag F3 N6 O3 P2 S'
_chemical_formula_weight         979.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.689(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9056(2)
_cell_length_b                   22.9786(2)
_cell_length_c                   14.7403(2)
_cell_measurement_reflns_used    16873
_cell_measurement_temperature    172.97(10)
_cell_measurement_theta_max      73.5440
_cell_measurement_theta_min      4.0450
_cell_volume                     4208.17(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  17.00   0.50    1.50    --    0.00 -37.00  90.00  212
  2  ω    -27.00  17.00   0.50    1.50    --    0.00 -37.00-180.00   88
  3  ω     32.00  62.00   0.50    1.50    --    0.00  37.00-120.00   60
  4  ω     -2.00  23.00   0.50    1.50    --    0.00  37.00-120.00   50
  5  ω     41.00 125.00   0.50    6.00    --   94.60 -82.00-180.00  168
  6  ω    112.00 182.00   0.50    6.00    --   94.60  82.00-120.00  140
  7  ω      5.00  76.00   0.50    6.00    --   94.60 -77.00 120.00  142
  8  ω     77.00 102.00   0.50    6.00    --   94.60 -61.00-180.00   50
  9  ω     72.00 180.00   0.50    6.00    --   94.60  61.00 -60.00  216
 10  ω     80.00 106.00   0.50    6.00    --   94.60 -82.00  90.00   52
 11  ω      5.00  73.00   0.50    6.00    --   94.60 -61.00-180.00  136
 12  ω     71.00 183.00   0.50    6.00    --   94.60  61.00  30.00  224
 13  ω     96.00 126.00   0.50    6.00    --   94.60 -82.00 -90.00   60
 14  ω     83.00 109.00   0.50    6.00    --   94.60 -82.00  30.00   52
 15  ω     67.00 126.00   0.50    6.00    --   94.60 -82.00  -9.46  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0077672000
_diffrn_orient_matrix_UB_12      -0.0668699000
_diffrn_orient_matrix_UB_13      0.0043060000
_diffrn_orient_matrix_UB_21      0.1217330000
_diffrn_orient_matrix_UB_22      0.0042284000
_diffrn_orient_matrix_UB_23      0.0704062000
_diffrn_orient_matrix_UB_31      -0.0223136000
_diffrn_orient_matrix_UB_32      -0.0001404000
_diffrn_orient_matrix_UB_33      0.0934025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24089
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.847
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0687
_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)+(0.1162P)²+9.6167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6555
_reflns_number_total             7350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00764b2.cif
_cod_data_source_block           zn-265
_cod_depositor_comments
'Adding full bibliography for 7247275--7247277.cif.'
_cod_original_cell_volume        4208.15(13)
_cod_database_code               7247277
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 P2 S2 O4 F7 Ag1'
_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.
;
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(S1A)=1-FVAR(1)
 Sof(S1)=FVAR(1)
 Sof(C46A)=1-FVAR(2)
 Sof(C46)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C18(H18), C8(H8), C2(H2), C13(H13), C43(H43), C1(H1),
 C45(H45), C39(H39), C35(H35), C28(H28), C41(H41), C32(H32), C9(H9), C26(H26),
 C44(H44), C42(H42), C15(H15), C38(H38), C17(H17), C22(H22), C37(H37), C29(H29),
  C14(H14), C25(H25), C36(H36), C30(H30), C16(H16), C23(H23), C24(H24), C31(H31)
;
_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 5.474
_oxdiff_exptl_absorpt_empirical_full_min 0.171
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'
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 0.64687(3) 0.77559(2) 0.26455(3) 0.03005(17) Uani 1 1 d . . . . .
P1 P 0.61939(10) 0.81181(5) 0.40710(10) 0.0283(3) Uani 1 1 d . . . . .
P2 P 0.58581(10) 0.65840(5) 0.61771(10) 0.0292(3) Uani 1 1 d . . . . .
N6 N 0.6904(3) 0.70802(18) 0.5146(3) 0.0317(9) Uani 1 1 d . . . . .
N2 N 0.7986(3) 0.72608(17) 0.2734(4) 0.0300(9) Uani 1 1 d . . . . .
N1 N 0.6119(3) 0.67341(18) 0.2487(3) 0.0293(9) Uani 1 1 d . . . . .
N3 N 0.7649(4) 0.4849(2) 0.2485(4) 0.0442(11) Uani 1 1 d . . . . .
F3 F 1.2512(4) 0.8715(3) 0.6211(4) 0.0922(16) Uani 1 1 d . . . . .
N5 N 0.7699(4) 0.6209(2) 0.5083(4) 0.0416(11) Uani 1 1 d . . . . .
N4 N 0.9549(4) 0.5396(2) 0.2687(4) 0.0434(11) Uani 1 1 d . . . . .
F1 F 1.1383(5) 0.8352(3) 0.6706(4) 0.1034(19) Uani 1 1 d . . . . .
C20 C 0.5942(4) 0.6765(2) 0.4982(4) 0.0298(10) Uani 1 1 d . . . . .
H20A H 0.591504 0.640677 0.462257 0.036 Uiso 1 1 calc R U . . .
H20B H 0.531894 0.699609 0.455167 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7788(4) 0.6792(2) 0.5165(4) 0.0320(11) Uani 1 1 d . . . . .
C6 C 0.7929(4) 0.6673(2) 0.2655(4) 0.0283(10) Uani 1 1 d . . . . .
C5 C 0.6938(4) 0.6393(2) 0.2549(4) 0.0288(10) Uani 1 1 d . . . . .
C27 C 0.6582(4) 0.5899(2) 0.6569(4) 0.0315(11) Uani 1 1 d . . . . .
C21 C 0.4446(4) 0.6389(2) 0.5704(4) 0.0354(12) Uani 1 1 d . . . . .
C40 C 0.6615(4) 0.8862(2) 0.4508(4) 0.0324(11) Uani 1 1 d . . . . .
C34 C 0.4788(4) 0.8098(2) 0.3820(4) 0.0349(11) Uani 1 1 d . . . . .
C7 C 0.8782(4) 0.6335(2) 0.2672(4) 0.0340(11) Uani 1 1 d . . . . .
C11 C 0.7756(4) 0.5432(2) 0.2539(4) 0.0345(11) Uani 1 1 d . . . . .
C46 C 1.1607(4) 0.8324(2) 0.5886(4) 0.0232(17) Uiso 0.808(16) 1 d . . P A 1
C33 C 0.6887(4) 0.7702(2) 0.5279(4) 0.0317(11) Uani 1 1 d . . . . .
H33A H 0.762231 0.784033 0.563894 0.038 Uiso 1 1 calc R U . . .
H33B H 0.653122 0.778291 0.570051 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8861(4) 0.7523(2) 0.2773(4) 0.0360(11) Uani 1 1 d . . . . .
H10 H 0.890642 0.792598 0.282540 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5899(5) 0.5526(2) 0.2396(5) 0.0416(13) Uani 1 1 d . . . . .
H3 H 0.581914 0.512314 0.236158 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6865(4) 0.5784(2) 0.2497(4) 0.0320(11) Uani 1 1 d . . . . .
C18 C 0.8703(5) 0.7084(3) 0.5242(5) 0.0436(13) Uani 1 1 d . . . . .
H18 H 0.874819 0.748778 0.527001 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8694(4) 0.5710(2) 0.2625(4) 0.0353(11) Uani 1 1 d . . . . .
C8 C 0.9670(4) 0.6620(3) 0.2691(5) 0.0428(13) Uani 1 1 d . . . . .
H8 H 1.023145 0.640925 0.267345 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5076(4) 0.5881(3) 0.2349(5) 0.0422(13) Uani 1 1 d . . . . .
H2 H 0.443644 0.572102 0.229010 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8492(5) 0.4551(3) 0.2534(5) 0.0495(15) Uani 1 1 d . . . . .
H13 H 0.845588 0.414651 0.250356 0.059 Uiso 1 1 calc R U . . .
C43 C 0.7363(6) 0.9999(3) 0.5074(5) 0.0508(15) Uani 1 1 d . . . . .
H43 H 0.760765 1.037745 0.526010 0.061 Uiso 1 1 calc R U . . .
C1 C 0.5216(4) 0.6480(2) 0.2389(4) 0.0371(12) Uani 1 1 d . . . . .
H1 H 0.465319 0.671537 0.234668 0.045 Uiso 1 1 calc R U . . .
C45 C 0.7709(5) 0.8993(3) 0.4892(5) 0.0405(13) Uani 1 1 d . . . . .
H45 H 0.819397 0.869781 0.496209 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4483(5) 0.8242(3) 0.4585(6) 0.0485(15) Uani 1 1 d . . . . .
H39 H 0.500386 0.833993 0.523224 0.058 Uiso 1 1 calc R U . . .
C35 C 0.4006(5) 0.7953(3) 0.2872(5) 0.0462(14) Uani 1 1 d . . . . .
H35 H 0.420388 0.785754 0.236553 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6249(5) 0.5402(2) 0.5949(5) 0.0445(13) Uani 1 1 d . . . . .
H28 H 0.563055 0.541780 0.533228 0.053 Uiso 1 1 calc R U . . .
C41 C 0.5900(5) 0.9312(2) 0.4408(5) 0.0418(13) Uani 1 1 d . . . . .
H41 H 0.516749 0.923509 0.414628 0.050 Uiso 1 1 calc R U . . .
C32 C 0.7499(5) 0.5866(3) 0.7473(4) 0.0406(13) Uani 1 1 d . . . . .
H32 H 0.772963 0.619024 0.789311 0.049 Uiso 1 1 calc R U . . .
C9 C 0.9711(5) 0.7215(3) 0.2737(6) 0.0471(15) Uani 1 1 d . . . . .
H9 H 1.029783 0.741303 0.274461 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3652(5) 0.6709(3) 0.4956(7) 0.0588(19) Uani 1 1 d . . . . .
H26 H 0.384579 0.701231 0.465318 0.071 Uiso 1 1 calc R U . . .
C44 C 0.8085(5) 0.9559(3) 0.5172(5) 0.0481(15) Uani 1 1 d . . . . .
H44 H 0.881457 0.964085 0.542205 0.058 Uiso 1 1 calc R U . . .
C42 C 0.6279(6) 0.9875(3) 0.4699(5) 0.0511(15) Uani 1 1 d . . . . .
H42 H 0.579923 1.017141 0.464097 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8536(6) 0.5902(3) 0.5123(5) 0.0532(16) Uani 1 1 d . . . . .
H15 H 0.847434 0.549836 0.507621 0.064 Uiso 1 1 calc R U . . .
C38 C 0.3407(6) 0.8239(3) 0.4369(8) 0.066(2) Uani 1 1 d . . . . .
H38 H 0.320581 0.834157 0.487012 0.079 Uiso 1 1 calc R U . . .
C17 C 0.9558(5) 0.6736(4) 0.5275(5) 0.0572(18) Uani 1 1 d . . . . .
H17 H 1.018379 0.691224 0.533022 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4129(5) 0.5957(3) 0.6160(5) 0.0558(17) Uani 1 1 d . . . . .
H22 H 0.464634 0.573729 0.668037 0.067 Uiso 1 1 calc R U . . .
C37 C 0.2644(6) 0.8086(3) 0.3434(9) 0.073(3) Uani 1 1 d . . . . .
H37 H 0.192592 0.807465 0.330797 0.088 Uiso 1 1 calc R U . . .
C29 C 0.6823(6) 0.4893(3) 0.6240(6) 0.0580(17) Uani 1 1 d . . . . .
H29 H 0.659289 0.456577 0.582582 0.070 Uiso 1 1 calc R U . . .
C14 C 0.9429(5) 0.4826(3) 0.2629(5) 0.0509(15) Uani 1 1 d . . . . .
H14 H 0.999189 0.459700 0.265323 0.061 Uiso 1 1 calc R U . . .
C25 C 0.2563(6) 0.6595(3) 0.4638(8) 0.078(3) Uani 1 1 d . . . . .
H25 H 0.203974 0.681450 0.412324 0.094 Uiso 1 1 calc R U . . .
C36 C 0.2918(5) 0.7945(3) 0.2652(7) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.239065 0.784877 0.200657 0.079 Uiso 1 1 calc R U . . .
C30 C 0.7750(6) 0.4871(3) 0.7156(6) 0.064(2) Uani 1 1 d . . . . .
H30 H 0.814447 0.452736 0.735765 0.077 Uiso 1 1 calc R U . . .
C16 C 0.9470(6) 0.6148(3) 0.5228(6) 0.0615(19) Uani 1 1 d . . . . .
H16 H 1.003647 0.591707 0.526641 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3047(6) 0.5848(4) 0.5851(7) 0.074(2) Uani 1 1 d . . . . .
H23 H 0.284669 0.555694 0.617036 0.089 Uiso 1 1 calc R U . . .
C24 C 0.2276(6) 0.6158(3) 0.5089(7) 0.066(2) Uani 1 1 d . . . . .
H24 H 0.155288 0.607268 0.487539 0.079 Uiso 1 1 calc R U . . .
C31 C 0.8087(6) 0.5354(3) 0.7766(6) 0.0570(17) Uani 1 1 d . . . . .
H31 H 0.871051 0.533791 0.837846 0.068 Uiso 1 1 calc R U . . .
O3 O 1.0845(4) 0.8713(3) 0.4066(4) 0.0752(16) Uani 1 1 d . . . . .
O2 O 0.9648(4) 0.8328(3) 0.4670(5) 0.0838(19) Uani 1 1 d . . . . .
F2 F 1.1557(6) 0.7793(3) 0.5317(6) 0.112(2) Uiso 1 1 d . . . . .
S1 S 1.0519(3) 0.87178(15) 0.4844(3) 0.0604(12) Uiso 0.541(6) 1 d . . P A 1
O1 O 1.0682(6) 0.9275(3) 0.5478(6) 0.109(2) Uiso 1 1 d . . . . .
S1A S 1.0734(3) 0.82945(15) 0.4802(3) 0.0479(12) Uiso 0.459(6) 1 d . . P A 2
C46A C 1.1428(14) 0.8698(7) 0.5947(13) 0.006(6) Uiso 0.192(16) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
P1 Ag1 P2 114.89(4) . 4_575 ?
N2 Ag1 P1 126.90(12) . . ?
N2 Ag1 P2 107.10(11) . 4_575 ?
N2 Ag1 N1 70.58(14) . . ?
N1 Ag1 P1 108.39(10) . . ?
N1 Ag1 P2 123.04(11) . 4_575 ?
C40 P1 Ag1 118.17(15) . . ?
C40 P1 C33 101.3(2) . . ?
C34 P1 Ag1 112.65(19) . . ?
C34 P1 C40 103.9(2) . . ?
C34 P1 C33 103.2(2) . . ?
C33 P1 Ag1 115.69(16) . . ?
C20 P2 Ag1 123.41(16) . 4_576 ?
C27 P2 Ag1 109.35(18) . 4_576 ?
C27 P2 C20 103.5(2) . . ?
C27 P2 C21 104.9(2) . . ?
C21 P2 Ag1 112.06(16) . 4_576 ?
C21 P2 C20 102.0(2) . . ?
C20 N6 C33 116.7(4) . . ?
C19 N6 C20 120.7(4) . . ?
C19 N6 C33 122.6(4) . . ?
C6 N2 Ag1 117.5(3) . . ?
C10 N2 Ag1 124.2(3) . . ?
C10 N2 C6 118.1(4) . . ?
C5 N1 Ag1 115.8(3) . . ?
C1 N1 Ag1 125.6(3) . . ?
C1 N1 C5 118.6(4) . . ?
C13 N3 C11 116.0(5) . . ?
C15 N5 C19 118.6(5) . . ?
C14 N4 C12 116.2(5) . . ?
P2 C20 H20A 108.8 . . ?
P2 C20 H20B 108.8 . . ?
N6 C20 P2 113.6(4) . . ?
N6 C20 H20A 108.8 . . ?
N6 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N6 C19 C18 122.6(5) . . ?
N5 C19 N6 115.5(4) . . ?
N5 C19 C18 121.9(5) . . ?
N2 C6 C5 117.6(4) . . ?
N2 C6 C7 122.1(4) . . ?
C7 C6 C5 120.3(4) . . ?
N1 C5 C6 118.5(4) . . ?
N1 C5 C4 122.4(4) . . ?
C4 C5 C6 119.1(4) . . ?
C28 C27 P2 121.6(4) . . ?
C32 C27 P2 119.8(4) . . ?
C32 C27 C28 118.5(5) . . ?
C26 C21 P2 121.0(4) . . ?
C26 C21 C22 117.4(5) . . ?
C22 C21 P2 121.2(5) . . ?
C45 C40 P1 117.6(4) . . ?
C41 C40 P1 123.7(4) . . ?
C41 C40 C45 118.6(5) . . ?
C39 C34 P1 120.9(5) . . ?
C35 C34 P1 120.1(4) . . ?
C35 C34 C39 119.1(5) . . ?
C6 C7 C12 119.8(4) . . ?
C8 C7 C6 118.3(5) . . ?
C8 C7 C12 121.8(5) . . ?
N3 C11 C4 118.7(5) . . ?
N3 C11 C12 122.0(5) . . ?
C12 C11 C4 119.3(5) . . ?
F3 C46 F2 121.3(5) . . ?
F3 C46 S1 103.8(4) . . ?
F1 C46 F3 100.8(5) . . ?
F1 C46 F2 124.7(6) . . ?
F1 C46 S1 106.5(4) . . ?
F2 C46 S1 97.0(4) . . ?
P1 C33 H33A 108.7 . . ?
P1 C33 H33B 108.7 . . ?
N6 C33 P1 114.2(4) . . ?
N6 C33 H33A 108.7 . . ?
N6 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N2 C10 H10 118.6 . . ?
N2 C10 C9 122.7(5) . . ?
C9 C10 H10 118.6 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(5) . . ?
C5 C4 C11 120.7(4) . . ?
C5 C4 C3 117.9(5) . . ?
C3 C4 C11 121.4(5) . . ?
C19 C18 H18 121.6 . . ?
C19 C18 C17 116.9(6) . . ?
C17 C18 H18 121.6 . . ?
N4 C12 C7 118.2(5) . . ?
N4 C12 C11 121.0(5) . . ?
C11 C12 C7 120.7(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.1(5) . . ?
C1 C2 H2 120.4 . . ?
N3 C13 H13 119.0 . . ?
N3 C13 C14 122.0(6) . . ?
C14 C13 H13 119.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(5) . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.1(6) . . ?
C44 C45 H45 119.4 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.9(7) . . ?
C38 C39 H39 120.1 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.3(7) . . ?
C36 C35 H35 119.3 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(6) . . ?
C29 C28 H28 119.5 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(6) . . ?
C42 C41 H41 119.9 . . ?
C27 C32 H32 119.6 . . ?
C27 C32 C31 120.7(6) . . ?
C31 C32 H32 119.6 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9 120.4 . . ?
C21 C26 H26 119.0 . . ?
C21 C26 C25 121.9(6) . . ?
C25 C26 H26 119.0 . . ?
C43 C44 C45 119.4(6) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C43 C42 C41 120.6(6) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
N5 C15 H15 118.3 . . ?
N5 C15 C16 123.5(6) . . ?
C16 C15 H15 118.3 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.7 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.1(6) . . ?
C36 C37 H37 119.4 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(6) . . ?
C30 C29 H29 120.3 . . ?
N4 C14 C13 122.8(5) . . ?
N4 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119.2(8) . . ?
C24 C25 H25 120.4 . . ?
C35 C36 C37 118.1(8) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(6) . . ?
C31 C30 H30 119.9 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.7(6) . . ?
C17 C16 H16 120.7 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24 120.1 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.2(7) . . ?
C30 C31 H31 119.9 . . ?
O3 S1 C46 103.4(3) . . ?
O3 S1 O2 113.9(4) . . ?
O3 S1 O1 119.1(5) . . ?
O2 S1 C46 98.9(4) . . ?
O2 S1 O1 120.6(4) . . ?
O1 S1 C46 93.5(4) . . ?
O3 S1A F2 122.1(4) . . ?
O3 S1A C46A 99.4(6) . . ?
O2 S1A O3 108.0(4) . . ?
O2 S1A F2 127.1(5) . . ?
O2 S1A C46A 100.9(6) . . ?
F2 S1A C46A 87.5(6) . . ?
F3 C46A F1 103.1(12) . . ?
F3 C46A O1 120.1(12) . . ?
F3 C46A S1A 110.0(11) . . ?
F1 C46A O1 123.6(12) . . ?
F1 C46A S1A 105.2(10) . . ?
O1 C46A S1A 92.9(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.4444(12) . ?
Ag1 P2 2.4609(13) 4_575 ?
Ag1 N2 2.349(4) . ?
Ag1 N1 2.388(4) . ?
P1 C40 1.829(5) . ?
P1 C34 1.819(5) . ?
P1 C33 1.863(5) . ?
P2 C20 1.864(5) . ?
P2 C27 1.818(5) . ?
P2 C21 1.820(5) . ?
N6 C20 1.443(6) . ?
N6 C19 1.385(6) . ?
N6 C33 1.444(6) . ?
N2 C6 1.355(6) . ?
N2 C10 1.335(7) . ?
N1 C5 1.351(6) . ?
N1 C1 1.333(6) . ?
N3 C11 1.346(7) . ?
N3 C13 1.332(8) . ?
F3 C46 1.442(7) . ?
F3 C46A 1.377(17) . ?
N5 C19 1.345(7) . ?
N5 C15 1.339(7) . ?
N4 C12 1.358(7) . ?
N4 C14 1.319(8) . ?
F1 C46 1.378(7) . ?
F1 C46A 1.396(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 C18 1.398(7) . ?
C6 C5 1.463(6) . ?
C6 C7 1.409(7) . ?
C5 C4 1.404(7) . ?
C27 C28 1.405(8) . ?
C27 C32 1.371(8) . ?
C21 C26 1.373(9) . ?
C21 C22 1.376(8) . ?
C40 C45 1.396(8) . ?
C40 C41 1.396(7) . ?
C34 C39 1.411(8) . ?
C34 C35 1.372(9) . ?
C7 C12 1.441(8) . ?
C7 C8 1.387(7) . ?
C11 C4 1.457(7) . ?
C11 C12 1.406(7) . ?
C46 F2 1.465(8) . ?
C46 S1 1.839(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.398(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(7) . ?
C3 C2 1.383(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.414(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.387(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(9) . ?
C43 C42 1.381(10) . ?
C1 H1 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.392(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.383(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(9) . ?
C9 H9 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.394(9) . ?
C44 H44 0.9300 . ?
C42 H42 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.360(10) . ?
C38 H38 0.9300 . ?
C38 C37 1.354(13) . ?
C17 H17 0.9300 . ?
C17 C16 1.357(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(9) . ?
C37 H37 0.9300 . ?
C37 C36 1.406(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(11) . ?
C14 H14 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.358(11) . ?
C36 H36 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.372(10) . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.356(12) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
O3 S1 1.410(6) . ?
O3 S1A 1.509(6) . ?
O2 S1 1.434(6) . ?
O2 S1A 1.435(5) . ?
F2 S1A 1.560(7) . ?
S1 O1 1.541(9) . ?
O1 C46A 1.634(19) . ?
S1A C46A 1.782(18) . ?
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 P1 C40 C45 -62.7(5) . . . . ?
Ag1 P1 C40 C41 112.3(4) . . . . ?
Ag1 P1 C34 C39 174.5(4) . . . . ?
Ag1 P1 C34 C35 -6.9(5) . . . . ?
Ag1 P1 C33 N6 -37.7(4) . . . . ?
Ag1 P2 C20 N6 37.7(4) 4_576 . . . ?
Ag1 P2 C27 C28 166.8(4) 4_576 . . . ?
Ag1 P2 C27 C32 -15.7(4) 4_576 . . . ?
Ag1 P2 C21 C26 91.2(5) 4_576 . . . ?
Ag1 P2 C21 C22 -81.3(5) 4_576 . . . ?
Ag1 N2 C6 C5 -1.6(6) . . . . ?
Ag1 N2 C6 C7 178.3(4) . . . . ?
Ag1 N2 C10 C9 -174.3(5) . . . . ?
Ag1 N1 C5 C6 -2.9(6) . . . . ?
Ag1 N1 C5 C4 178.2(4) . . . . ?
Ag1 N1 C1 C2 -176.8(4) . . . . ?
P1 C40 C45 C44 175.3(4) . . . . ?
P1 C40 C41 C42 -175.7(5) . . . . ?
P1 C34 C39 C38 178.3(5) . . . . ?
P1 C34 C35 C36 -178.7(5) . . . . ?
P2 C27 C28 C29 177.9(5) . . . . ?
P2 C27 C32 C31 -177.4(5) . . . . ?
P2 C21 C26 C25 -175.0(6) . . . . ?
P2 C21 C22 C23 174.2(6) . . . . ?
N6 C19 C18 C17 178.7(5) . . . . ?
N2 C6 C5 N1 3.1(7) . . . . ?
N2 C6 C5 C4 -178.0(5) . . . . ?
N2 C6 C7 C12 177.6(5) . . . . ?
N2 C6 C7 C8 -5.1(8) . . . . ?
N2 C10 C9 C8 -2.0(10) . . . . ?
N1 C5 C4 C11 178.3(5) . . . . ?
N1 C5 C4 C3 -1.2(8) . . . . ?
N3 C11 C4 C5 -179.8(5) . . . . ?
N3 C11 C4 C3 -0.3(8) . . . . ?
N3 C11 C12 N4 -2.0(9) . . . . ?
N3 C11 C12 C7 179.4(5) . . . . ?
N3 C13 C14 N4 0.7(11) . . . . ?
F3 C46 S1 O3 69.5(5) . . . . ?
F3 C46 S1 O2 -173.3(4) . . . . ?
F3 C46 S1 O1 -51.5(5) . . . . ?
N5 C19 C18 C17 -2.8(8) . . . . ?
N5 C15 C16 C17 -1.3(11) . . . . ?
F1 C46 S1 O3 175.4(5) . . . . ?
F1 C46 S1 O2 -67.4(5) . . . . ?
F1 C46 S1 O1 54.4(5) . . . . ?
C20 P2 C27 C28 -60.1(5) . . . . ?
C20 P2 C27 C32 117.5(4) . . . . ?
C20 P2 C21 C26 -42.7(6) . . . . ?
C20 P2 C21 C22 144.8(5) . . . . ?
C20 N6 C19 N5 -3.7(7) . . . . ?
C20 N6 C19 C18 174.9(5) . . . . ?
C20 N6 C33 P1 -80.9(5) . . . . ?
C19 N6 C20 P2 97.3(5) . . . . ?
C19 N6 C33 P1 98.8(5) . . . . ?
C19 N5 C15 C16 -1.0(10) . . . . ?
C19 C18 C17 C16 0.4(9) . . . . ?
C6 N2 C10 C9 -0.2(9) . . . . ?
C6 C5 C4 C11 -0.6(8) . . . . ?
C6 C5 C4 C3 179.9(5) . . . . ?
C6 C7 C12 N4 -177.2(5) . . . . ?
C6 C7 C12 C11 1.5(8) . . . . ?
C6 C7 C8 C9 2.8(9) . . . . ?
C5 N1 C1 C2 0.0(8) . . . . ?
C5 C6 C7 C12 -2.5(8) . . . . ?
C5 C6 C7 C8 174.9(5) . . . . ?
C27 P2 C20 N6 -86.7(4) . . . . ?
C27 P2 C21 C26 -150.3(5) . . . . ?
C27 P2 C21 C22 37.2(5) . . . . ?
C27 C28 C29 C30 -0.5(10) . . . . ?
C27 C32 C31 C30 -0.5(10) . . . . ?
C21 P2 C20 N6 164.6(4) . . . . ?
C21 P2 C27 C28 46.4(5) . . . . ?
C21 P2 C27 C32 -136.0(4) . . . . ?
C21 C26 C25 C24 0.9(13) . . . . ?
C21 C22 C23 C24 0.5(12) . . . . ?
C40 P1 C34 C39 -56.4(5) . . . . ?
C40 P1 C34 C35 122.2(5) . . . . ?
C40 P1 C33 N6 -166.8(3) . . . . ?
C40 C45 C44 C43 0.4(9) . . . . ?
C40 C41 C42 C43 1.1(9) . . . . ?
C34 P1 C40 C45 171.7(4) . . . . ?
C34 P1 C40 C41 -13.3(5) . . . . ?
C34 P1 C33 N6 85.8(4) . . . . ?
C34 C39 C38 C37 1.3(10) . . . . ?
C34 C35 C36 C37 -0.5(9) . . . . ?
C7 C6 C5 N1 -176.8(5) . . . . ?
C7 C6 C5 C4 2.1(7) . . . . ?
C7 C8 C9 C10 0.6(10) . . . . ?
C11 N3 C13 C14 -0.4(9) . . . . ?
C33 P1 C40 C45 64.9(5) . . . . ?
C33 P1 C40 C41 -120.2(5) . . . . ?
C33 P1 C34 C39 49.1(5) . . . . ?
C33 P1 C34 C35 -132.4(4) . . . . ?
C33 N6 C20 P2 -83.0(5) . . . . ?
C33 N6 C19 N5 176.6(5) . . . . ?
C33 N6 C19 C18 -4.8(8) . . . . ?
C10 N2 C6 C5 -176.2(5) . . . . ?
C10 N2 C6 C7 3.7(8) . . . . ?
C3 C2 C1 N1 -0.9(9) . . . . ?
C4 C11 C12 N4 178.7(5) . . . . ?
C4 C11 C12 C7 0.0(8) . . . . ?
C4 C3 C2 C1 0.8(9) . . . . ?
C18 C17 C16 C15 1.6(11) . . . . ?
C12 N4 C14 C13 -1.4(10) . . . . ?
C12 C7 C8 C9 -179.9(6) . . . . ?
C12 C11 C4 C5 -0.5(8) . . . . ?
C12 C11 C4 C3 179.0(5) . . . . ?
C8 C7 C12 N4 5.5(9) . . . . ?
C8 C7 C12 C11 -175.8(6) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C2 C3 C4 C11 -179.3(5) . . . . ?
C13 N3 C11 C4 -179.6(5) . . . . ?
C13 N3 C11 C12 1.1(9) . . . . ?
C1 N1 C5 C6 180.0(5) . . . . ?
C1 N1 C5 C4 1.1(7) . . . . ?
C45 C40 C41 C42 -0.8(8) . . . . ?
C39 C34 C35 C36 -0.1(8) . . . . ?
C39 C38 C37 C36 -1.9(11) . . . . ?
C35 C34 C39 C38 -0.3(8) . . . . ?
C28 C27 C32 C31 0.2(8) . . . . ?
C28 C29 C30 C31 0.1(11) . . . . ?
C41 C40 C45 C44 0.0(8) . . . . ?
C32 C27 C28 C29 0.3(8) . . . . ?
C26 C21 C22 C23 1.5(10) . . . . ?
C26 C25 C24 C23 1.1(14) . . . . ?
C44 C43 C42 C41 -0.6(10) . . . . ?
C42 C43 C44 C45 -0.1(9) . . . . ?
C15 N5 C19 N6 -178.3(5) . . . . ?
C15 N5 C19 C18 3.1(8) . . . . ?
C38 C37 C36 C35 1.5(10) . . . . ?
C22 C21 C26 C25 -2.2(11) . . . . ?
C22 C23 C24 C25 -1.9(13) . . . . ?
C29 C30 C31 C32 0.3(11) . . . . ?
C14 N4 C12 C7 -179.3(5) . . . . ?
C14 N4 C12 C11 2.1(9) . . . . ?
O3 S1A C46A F3 -69.6(11) . . . . ?
O3 S1A C46A F1 180.0(9) . . . . ?
O3 S1A C46A O1 54.0(8) . . . . ?
O2 S1A C46A F3 179.9(9) . . . . ?
O2 S1A C46A F1 69.4(10) . . . . ?
O2 S1A C46A O1 -56.6(8) . . . . ?
F2 C46 S1 O3 -55.3(5) . . . . ?
F2 C46 S1 O2 62.0(5) . . . . ?
F2 C46 S1 O1 -176.3(5) . . . . ?
F2 S1A C46A F3 52.5(10) . . . . ?
F2 S1A C46A F1 -57.9(10) . . . . ?
F2 S1A C46A O1 176.1(7) . . . . ?
