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#$Date: 2022-10-25 02:08:58 +0300 (Tue, 25 Oct 2022) $
#$Revision: 278756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711530.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_7711530
loop_
_publ_author_name
'Maser, Leon'
'Vogt, Matthias'
'Langer, Robert'
_publ_section_title
;
 Cationic ligands between σ-donation and hydrogen-bridge-bond-
 stabilisation of ancillary ligands in coinage metal complexes with
 protonated carbodiphosphoranes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02338E
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C51 H45 Ag Br P4, F6 P, 0.75(C4 H10 O)'
_chemical_formula_sum            'C54 H52.5 Ag Br F6 O0.75 P5'
_chemical_formula_weight         1170.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-09-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-05-12 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.34(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.695(2)
_cell_length_b                   18.914(4)
_cell_length_c                   13.280(3)
_cell_measurement_reflns_used    416
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      5.09
_cell_volume                     2654.9(11)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19821
_diffrn_reflns_point_group_measured_fraction_full 0.820
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.173
_diffrn_reflns_theta_min         2.742
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.7974
_exptl_absorpt_correction_T_min  0.5560
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 32 Version 1.57, 2011 STOE & Cie GmbH'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       plate
_exptl_crystal_F_000             1187
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.020(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         11400
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0416
_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)+(0.0748P)²+0.8454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.561
_reflns_Friedel_fraction_full    0.633
_reflns_Friedel_fraction_max     0.589
_reflns_number_gt                10115
_reflns_number_total             11400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02338e2.cif
_cod_data_source_block           p21
_cod_original_formula_sum        'C54 H52.50 Ag Br F6 O0.75 P5'
_cod_database_code               7711530
_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   0.948
_shelx_estimated_absorpt_t_min   0.609
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H74-C74
 0.95 with sigma of 0.02
 P3-H74 \\sim P5-H74
 with sigma of 0.02
3. Others
 Fixed Sof: O10(0.75) C15(0.75) H15A(0.75) H15B(0.75) C16(0.75) H16A(0.75)
 H16B(0.75) H16C(0.75) C26(0.75) H26A(0.75) H26B(0.75) C27(0.75) H27A(0.75)
 H27B(0.75) H27C(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C60(H60A,H60B), C15(H15A,H15B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C29(H29), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C44(H44), C47(H47), C51(H51),
  C53(H53), C57(H57), C58(H58), C59(H59), C61(H61), C63(H63), C67(H67), C68(H68)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 -0.69304(3) -0.63765(2) -0.97913(3) 0.03450(10) Uani 1 1 d . . . . .
Br2 Br -0.54554(6) -0.54892(3) -0.84055(5) 0.04546(15) Uani 1 1 d . . . . .
P3 P -0.96018(11) -0.66264(6) -0.92822(9) 0.0241(2) Uani 1 1 d D . . . .
P4 P -0.74513(11) -0.75336(7) -0.92569(10) 0.0270(2) Uani 1 1 d . . . . .
P5 P -0.99934(11) -0.57121(6) -1.13485(9) 0.0241(2) Uani 1 1 d D . . . .
P6 P -0.78477(10) -0.62837(7) -1.18298(9) 0.0263(2) Uani 1 1 d . . . . .
C1 C -0.5979(7) -0.8965(4) -1.0642(6) 0.0509(16) Uani 1 1 d . . . . .
H1 H -0.517904 -0.903728 -1.065049 0.061 Uiso 1 1 calc R U . . .
C2 C -0.7345(5) -0.8297(3) -1.0052(4) 0.0298(9) Uani 1 1 d . . . . .
C3 C -0.6164(6) -0.8387(3) -1.0087(5) 0.0414(12) Uani 1 1 d . . . . .
H3 H -0.550359 -0.805399 -0.973491 0.050 Uiso 1 1 calc R U . . .
C4 C -0.8108(7) -0.9340(3) -1.1165(5) 0.0441(13) Uani 1 1 d . . . . .
H4 H -0.877625 -0.966304 -1.154890 0.053 Uiso 1 1 calc R U . . .
C5 C -0.8313(6) -0.8768(3) -1.0587(5) 0.0367(11) Uani 1 1 d . . . . .
H5 H -0.910849 -0.870825 -1.056589 0.044 Uiso 1 1 calc R U . . .
C6 C -0.6952(7) -0.9437(4) -1.1183(6) 0.0498(15) Uani 1 1 d . . . . .
H6 H -0.682225 -0.982974 -1.156724 0.060 Uiso 1 1 calc R U . . .
C7 C -1.0017(5) -0.4504(3) -1.2509(5) 0.0372(11) Uani 1 1 d . . . . .
H7 H -1.064299 -0.474422 -1.312858 0.045 Uiso 1 1 calc R U . . .
C8 C -0.8702(4) -0.6495(2) -0.7804(3) 0.0264(9) Uani 1 1 d . . . . .
C9 C -0.7571(5) -0.5523(3) -1.2546(4) 0.0294(9) Uani 1 1 d . . . . .
C11 C -1.2257(5) -0.5337(3) -1.1363(4) 0.0329(10) Uani 1 1 d . . . . .
H11 H -1.174234 -0.512164 -1.066936 0.040 Uiso 1 1 calc R U . . .
C12 C -1.2984(5) -0.6402(4) -0.9122(5) 0.0437(12) Uani 1 1 d . . . . .
H12 H -1.330213 -0.615613 -0.867175 0.052 Uiso 1 1 calc R U . . .
C13 C -0.8709(6) -0.3483(3) -1.1746(6) 0.0430(13) Uani 1 1 d . . . . .
H13 H -0.843306 -0.302490 -1.183891 0.052 Uiso 1 1 calc R U . . .
C14 C -0.6516(5) -0.7065(3) -1.2717(4) 0.0342(10) Uani 1 1 d . . . . .
H14 H -0.594147 -0.667925 -1.247863 0.041 Uiso 1 1 calc R U . . .
C17 C -1.1709(5) -0.6358(3) -0.8881(4) 0.0348(9) Uani 1 1 d . . . . .
H17 H -1.115390 -0.608555 -0.826374 0.042 Uiso 1 1 calc R U . . .
C18 C -0.7938(7) -0.4859(4) -1.4203(5) 0.0464(14) Uani 1 1 d . . . . .
H18 H -0.835977 -0.480753 -1.498959 0.056 Uiso 1 1 calc R U . . .
C19 C -1.1237(4) -0.6720(3) -0.9554(4) 0.0281(9) Uani 1 1 d . . . . .
C20 C -0.7103(7) -0.4359(3) -1.3588(6) 0.0450(14) Uani 1 1 d . . . . .
H20 H -0.693607 -0.396330 -1.394523 0.054 Uiso 1 1 calc R U . . .
C21 C -0.7307(5) -0.6392(4) -0.5525(4) 0.0421(11) Uani 1 1 d . . . . .
H21 H -0.681832 -0.635894 -0.474219 0.051 Uiso 1 1 calc R U . . .
C22 C -1.2059(5) -0.7117(3) -1.0447(5) 0.0338(10) Uani 1 1 d . . . . .
H22 H -1.174526 -0.736720 -1.089703 0.041 Uiso 1 1 calc R U . . .
C23 C -0.6245(6) -0.7661(4) -1.3204(5) 0.0405(12) Uani 1 1 d . . . . .
H23 H -0.548101 -0.767706 -1.329253 0.049 Uiso 1 1 calc R U . . .
C24 C -1.3561(5) -0.5282(3) -1.1797(5) 0.0383(11) Uani 1 1 d . . . . .
H24 H -1.393989 -0.502089 -1.140783 0.046 Uiso 1 1 calc R U . . .
C25 C -1.3793(5) -0.6800(4) -1.0014(5) 0.0436(13) Uani 1 1 d . . . . .
H25 H -1.466282 -0.683411 -1.016713 0.052 Uiso 1 1 calc R U . . .
C29 C -0.7103(6) -0.8495(3) -0.7538(5) 0.0405(12) Uani 1 1 d . . . . .
H29 H -0.775525 -0.876751 -0.808616 0.049 Uiso 1 1 calc R U . . .
C30 C -1.1695(4) -0.5711(3) -1.1948(4) 0.0271(8) Uani 1 1 d . . . . .
C31 C -0.8190(6) -0.5449(3) -1.3702(4) 0.0385(11) Uani 1 1 d . . . . .
H31 H -0.877660 -0.579749 -1.414149 0.046 Uiso 1 1 calc R U . . .
C32 C -0.9619(7) -0.3833(3) -1.2646(5) 0.0453(13) Uani 1 1 d . . . . .
H32 H -0.997209 -0.361538 -1.335936 0.054 Uiso 1 1 calc R U . . .
C33 C -1.4313(5) -0.5607(4) -1.2799(5) 0.0431(13) Uani 1 1 d . . . . .
H33 H -1.520800 -0.557381 -1.308961 0.052 Uiso 1 1 calc R U . . .
C35 C -0.6510(7) -0.8744(4) -0.6452(5) 0.0501(15) Uani 1 1 d . . . . .
H35 H -0.675609 -0.918358 -0.625925 0.060 Uiso 1 1 calc R U . . .
C36 C -0.8796(5) -0.7015(3) -0.7114(4) 0.0346(10) Uani 1 1 d . . . . .
H36 H -0.933435 -0.740966 -0.742305 0.041 Uiso 1 1 calc R U . . .
C37 C -0.8180(6) -0.8200(3) -1.3422(6) 0.0442(13) Uani 1 1 d . . . . .
H37 H -0.875087 -0.858720 -1.366300 0.053 Uiso 1 1 calc R U . . .
C38 C -0.7213(7) -0.5867(4) -0.6213(5) 0.0479(15) Uani 1 1 d . . . . .
H38 H -0.667424 -0.547200 -0.590386 0.057 Uiso 1 1 calc R U . . .
C40 C -0.5561(6) -0.8351(5) -0.5654(5) 0.0532(17) Uani 1 1 d . . . . .
H40 H -0.515479 -0.852088 -0.491081 0.064 Uiso 1 1 calc R U . . .
C41 C -1.3765(6) -0.5980(5) -1.3381(6) 0.0565(19) Uani 1 1 d . . . . .
H41 H -1.428679 -0.619347 -1.407423 0.068 Uiso 1 1 calc R U . . .
C42 C -0.7066(7) -0.8221(3) -1.3556(5) 0.0436(14) Uani 1 1 d . . . . .
H42 H -0.687440 -0.862075 -1.388813 0.052 Uiso 1 1 calc R U . . .
C44 C -1.3339(5) -0.7153(3) -1.0691(6) 0.0419(12) Uani 1 1 d . . . . .
H44 H -1.390058 -0.741666 -1.131557 0.050 Uiso 1 1 calc R U . . .
C47 C -0.8585(6) -0.4466(3) -1.0564(5) 0.0376(11) Uani 1 1 d . . . . .
H47 H -0.822121 -0.467862 -0.984768 0.045 Uiso 1 1 calc R U . . .
C48 C -0.9154(4) -0.7484(3) -0.9621(4) 0.0277(9) Uani 1 1 d . . . . .
H48A H -0.963877 -0.757382 -1.042826 0.033 Uiso 1 1 calc R U . . .
H48B H -0.937729 -0.785685 -0.921282 0.033 Uiso 1 1 calc R U . . .
C49 C -0.7640(5) -0.7045(3) -1.2584(4) 0.0286(9) Uani 1 1 d . . . . .
C50 C -0.6754(5) -0.7851(3) -0.7835(4) 0.0309(9) Uani 1 1 d . . . . .
C51 C -0.6716(5) -0.5003(3) -1.1906(5) 0.0335(10) Uani 1 1 d . . . . .
H51 H -0.629655 -0.504764 -1.111825 0.040 Uiso 1 1 calc R U . . .
C53 C -1.2452(5) -0.6044(4) -1.2952(5) 0.0482(15) Uani 1 1 d . . . . .
H53 H -1.207861 -0.631031 -1.333901 0.058 Uiso 1 1 calc R U . . .
C57 C -0.8099(6) -0.6960(3) -0.5962(4) 0.0395(12) Uani 1 1 d . . . . .
H57 H -0.817187 -0.731266 -0.548307 0.047 Uiso 1 1 calc R U . . .
C58 C -0.8466(6) -0.7613(3) -1.2937(5) 0.0390(11) Uani 1 1 d . . . . .
H58 H -0.922946 -0.760307 -1.284877 0.047 Uiso 1 1 calc R U . . .
C59 C -0.8206(6) -0.3801(3) -1.0715(6) 0.0424(13) Uani 1 1 d . . . . .
H59 H -0.758613 -0.355743 -1.009584 0.051 Uiso 1 1 calc R U . . .
C60 C -0.9571(4) -0.6270(3) -1.2255(3) 0.0272(9) Uani 1 1 d . . . . .
H60A H -1.000425 -0.609378 -1.303000 0.033 Uiso 1 1 calc R U . . .
H60B H -0.986935 -0.675807 -1.223992 0.033 Uiso 1 1 calc R U . . .
C61 C -0.5193(6) -0.7707(5) -0.5928(5) 0.0544(17) Uani 1 1 d . . . . .
H61 H -0.454445 -0.743764 -0.537127 0.065 Uiso 1 1 calc R U . . .
C62 C -0.9497(4) -0.4827(3) -1.1458(4) 0.0274(9) Uani 1 1 d . . . . .
C63 C -0.6486(5) -0.4423(3) -1.2430(6) 0.0420(13) Uani 1 1 d . . . . .
H63 H -0.590774 -0.406864 -1.200029 0.050 Uiso 1 1 calc R U . . .
C67 C -0.5779(5) -0.7455(3) -0.7027(4) 0.0396(12) Uani 1 1 d . . . . .
H67 H -0.551685 -0.702115 -0.722116 0.048 Uiso 1 1 calc R U . . .
C68 C -0.7911(6) -0.5924(3) -0.7358(4) 0.0380(11) Uani 1 1 d . . . . .
H68 H -0.784492 -0.556798 -0.783530 0.046 Uiso 1 1 calc R U . . .
C74 C -0.9274(4) -0.5940(3) -0.9969(4) 0.0262(8) Uani 1 1 d D . . . .
H74 H -0.886(5) -0.5553(15) -0.9503(18) 0.031 Uiso 1 1 d D U . . .
P7 P -1.19868(15) -0.85043(9) -1.29178(13) 0.0427(3) Uani 1 1 d . . . . .
F10 F -1.1014(4) -0.7883(3) -1.2269(4) 0.0665(12) Uani 1 1 d . . . . .
F27 F -1.2944(5) -0.9114(3) -1.3573(6) 0.0892(18) Uani 1 1 d . . . . .
F34 F -1.1499(9) -0.8892(7) -1.1809(7) 0.192(6) Uani 1 1 d . . . . .
F45 F -1.0911(7) -0.8824(5) -1.3175(9) 0.138(4) Uani 1 1 d . . . . .
F46 F -1.2388(8) -0.8120(6) -1.4043(6) 0.170(5) Uani 1 1 d . . . . .
F55 F -1.3017(6) -0.8123(5) -1.2731(10) 0.176(6) Uani 1 1 d . . . . .
O10 O -1.1361(6) -0.6221(3) -1.5060(5) 0.0503(14) Uani 0.75 1 d . . P . .
C15 C -1.162(2) -0.6882(10) -1.5243(13) 0.127(8) Uani 0.75 1 d . . P . .
H15A H -1.251496 -0.691638 -1.535575 0.152 Uiso 0.75 1 calc R U P . .
H15B H -1.111939 -0.710949 -1.451506 0.152 Uiso 0.75 1 calc R U P . .
C16 C -1.155(2) -0.7333(8) -1.5986(13) 0.104(6) Uani 0.75 1 d . . P . .
H16A H -1.190039 -0.711173 -1.672431 0.157 Uiso 0.75 1 calc R U P . .
H16B H -1.203083 -0.776186 -1.600926 0.157 Uiso 0.75 1 calc R U P . .
H16C H -1.066155 -0.745782 -1.577057 0.157 Uiso 0.75 1 calc R U P . .
C26 C -1.204(2) -0.5797(9) -1.5896(11) 0.124(8) Uani 0.75 1 d . . P . .
H26A H -1.294933 -0.591354 -1.614067 0.148 Uiso 0.75 1 calc R U P . .
H26B H -1.183258 -0.589539 -1.652886 0.148 Uiso 0.75 1 calc R U P . .
C27 C -1.189(3) -0.5109(9) -1.5671(15) 0.200(17) Uani 0.75 1 d . . P . .
H27A H -1.228282 -0.498216 -1.517607 0.300 Uiso 0.75 1 calc R U P . .
H27B H -1.228672 -0.483954 -1.636536 0.300 Uiso 0.75 1 calc R U P . .
H27C H -1.098360 -0.499977 -1.530466 0.300 Uiso 0.75 1 calc R U P . .
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'
Br Br -0.2901 2.4595 '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'
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
P4 Ag1 Br2 123.67(4) . . ?
P6 Ag1 Br2 126.31(4) . . ?
P6 Ag1 P4 109.69(4) . . ?
C8 P3 C48 107.2(2) . . ?
C19 P3 C8 107.9(2) . . ?
C19 P3 C48 104.9(2) . . ?
C74 P3 C8 108.3(2) . . ?
C74 P3 C19 115.3(2) . . ?
C74 P3 C48 112.9(2) . . ?
C2 P4 Ag1 116.82(16) . . ?
C2 P4 C48 102.9(2) . . ?
C48 P4 Ag1 104.66(16) . . ?
C50 P4 Ag1 122.74(18) . . ?
C50 P4 C2 103.2(2) . . ?
C50 P4 C48 104.2(2) . . ?
C30 P5 C60 105.6(2) . . ?
C62 P5 C30 107.3(2) . . ?
C62 P5 C60 107.3(2) . . ?
C74 P5 C30 114.7(2) . . ?
C74 P5 C60 114.4(2) . . ?
C74 P5 C62 107.1(2) . . ?
C9 P6 Ag1 122.61(17) . . ?
C9 P6 C60 104.1(2) . . ?
C49 P6 Ag1 116.75(16) . . ?
C49 P6 C9 103.9(2) . . ?
C49 P6 C60 103.1(2) . . ?
C60 P6 Ag1 104.08(14) . . ?
C3 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C3 120.3(6) . . ?
C3 C2 P4 115.1(4) . . ?
C5 C2 P4 124.6(4) . . ?
C5 C2 C3 120.3(5) . . ?
C1 C3 C2 119.3(6) . . ?
C1 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 H4 119.6 . . ?
C6 C4 H4 119.6 . . ?
C6 C4 C5 120.7(6) . . ?
C2 C5 C4 119.1(5) . . ?
C2 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C1 C6 H6 119.9 . . ?
C4 C6 C1 120.2(6) . . ?
C4 C6 H6 119.9 . . ?
C32 C7 H7 120.0 . . ?
C32 C7 C62 120.0(6) . . ?
C62 C7 H7 120.0 . . ?
C36 C8 P3 116.7(4) . . ?
C68 C8 P3 123.2(4) . . ?
C68 C8 C36 120.1(4) . . ?
C31 C9 P6 121.8(4) . . ?
C31 C9 C51 119.8(5) . . ?
C51 C9 P6 118.4(4) . . ?
C24 C11 H11 120.0 . . ?
C24 C11 C30 120.1(5) . . ?
C30 C11 H11 120.0 . . ?
C17 C12 H12 119.8 . . ?
C25 C12 H12 119.8 . . ?
C25 C12 C17 120.3(5) . . ?
C32 C13 H13 120.2 . . ?
C59 C13 H13 120.2 . . ?
C59 C13 C32 119.6(5) . . ?
C23 C14 H14 120.3 . . ?
C49 C14 H14 120.3 . . ?
C49 C14 C23 119.4(5) . . ?
C12 C17 H17 120.1 . . ?
C12 C17 C19 119.8(5) . . ?
C19 C17 H17 120.1 . . ?
C20 C18 H18 119.5 . . ?
C20 C18 C31 121.1(6) . . ?
C31 C18 H18 119.5 . . ?
C17 C19 P3 119.7(4) . . ?
C22 C19 P3 120.9(4) . . ?
C22 C19 C17 119.3(5) . . ?
C18 C20 H20 119.9 . . ?
C18 C20 C63 120.2(5) . . ?
C63 C20 H20 119.9 . . ?
C38 C21 H21 119.6 . . ?
C57 C21 H21 119.6 . . ?
C57 C21 C38 120.8(5) . . ?
C19 C22 H22 119.7 . . ?
C19 C22 C44 120.6(5) . . ?
C44 C22 H22 119.7 . . ?
C14 C23 H23 119.5 . . ?
C42 C23 C14 121.0(5) . . ?
C42 C23 H23 119.5 . . ?
C11 C24 H24 120.0 . . ?
C11 C24 C33 120.0(5) . . ?
C33 C24 H24 120.0 . . ?
C12 C25 H25 119.9 . . ?
C12 C25 C44 120.2(5) . . ?
C44 C25 H25 119.9 . . ?
C35 C29 H29 119.5 . . ?
C35 C29 C50 120.9(6) . . ?
C50 C29 H29 119.5 . . ?
C11 C30 P5 116.5(4) . . ?
C53 C30 P5 123.5(4) . . ?
C53 C30 C11 119.9(5) . . ?
C9 C31 H31 120.4 . . ?
C18 C31 C9 119.3(6) . . ?
C18 C31 H31 120.4 . . ?
C7 C32 H32 119.9 . . ?
C13 C32 C7 120.1(6) . . ?
C13 C32 H32 119.9 . . ?
C24 C33 H33 119.8 . . ?
C24 C33 C41 120.3(5) . . ?
C41 C33 H33 119.8 . . ?
C29 C35 H35 120.2 . . ?
C40 C35 C29 119.7(7) . . ?
C40 C35 H35 120.2 . . ?
C8 C36 H36 120.0 . . ?
C8 C36 C57 120.0(5) . . ?
C57 C36 H36 120.0 . . ?
C42 C37 H37 119.8 . . ?
C42 C37 C58 120.4(6) . . ?
C58 C37 H37 119.8 . . ?
C21 C38 H38 120.3 . . ?
C21 C38 C68 119.5(6) . . ?
C68 C38 H38 120.3 . . ?
C35 C40 H40 119.7 . . ?
C35 C40 C61 120.6(6) . . ?
C61 C40 H40 119.7 . . ?
C33 C41 H41 119.8 . . ?
C33 C41 C53 120.4(6) . . ?
C53 C41 H41 119.8 . . ?
C23 C42 C37 119.6(5) . . ?
C23 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
C22 C44 C25 119.7(6) . . ?
C22 C44 H44 120.1 . . ?
C25 C44 H44 120.1 . . ?
C59 C47 H47 119.9 . . ?
C59 C47 C62 120.2(5) . . ?
C62 C47 H47 119.9 . . ?
P3 C48 P4 112.0(3) . . ?
P3 C48 H48A 109.2 . . ?
P3 C48 H48B 109.2 . . ?
P4 C48 H48A 109.2 . . ?
P4 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C14 C49 P6 116.3(4) . . ?
C58 C49 P6 124.1(4) . . ?
C58 C49 C14 119.4(5) . . ?
C29 C50 P4 122.0(4) . . ?
C29 C50 C67 119.4(5) . . ?
C67 C50 P4 118.5(4) . . ?
C9 C51 H51 120.3 . . ?
C63 C51 C9 119.5(5) . . ?
C63 C51 H51 120.3 . . ?
C30 C53 C41 119.3(5) . . ?
C30 C53 H53 120.4 . . ?
C41 C53 H53 120.4 . . ?
C21 C57 C36 119.5(5) . . ?
C21 C57 H57 120.3 . . ?
C36 C57 H57 120.3 . . ?
C37 C58 H58 119.8 . . ?
C49 C58 C37 120.3(5) . . ?
C49 C58 H58 119.8 . . ?
C13 C59 H59 119.4 . . ?
C47 C59 C13 121.1(6) . . ?
C47 C59 H59 119.4 . . ?
P5 C60 P6 112.0(2) . . ?
P5 C60 H60A 109.2 . . ?
P5 C60 H60B 109.2 . . ?
P6 C60 H60A 109.2 . . ?
P6 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C40 C61 H61 120.0 . . ?
C40 C61 C67 120.1(6) . . ?
C67 C61 H61 120.0 . . ?
C7 C62 P5 117.9(4) . . ?
C47 C62 P5 123.0(4) . . ?
C47 C62 C7 119.0(5) . . ?
C20 C63 H63 119.9 . . ?
C51 C63 C20 120.1(6) . . ?
C51 C63 H63 119.9 . . ?
C50 C67 C61 119.3(6) . . ?
C50 C67 H67 120.3 . . ?
C61 C67 H67 120.3 . . ?
C8 C68 C38 120.2(5) . . ?
C8 C68 H68 119.9 . . ?
C38 C68 H68 119.9 . . ?
P3 C74 H74 113.8(13) . . ?
P5 C74 P3 129.6(3) . . ?
P5 C74 H74 112.6(13) . . ?
F27 P7 F10 179.2(4) . . ?
F34 P7 F10 87.0(4) . . ?
F34 P7 F27 93.7(4) . . ?
F34 P7 F45 91.2(7) . . ?
F34 P7 F46 175.9(7) . . ?
F45 P7 F10 87.1(3) . . ?
F45 P7 F27 92.5(4) . . ?
F46 P7 F10 91.5(4) . . ?
F46 P7 F27 87.7(4) . . ?
F46 P7 F45 84.8(7) . . ?
F55 P7 F10 89.7(3) . . ?
F55 P7 F27 90.7(3) . . ?
F55 P7 F34 93.8(8) . . ?
F55 P7 F45 173.8(7) . . ?
F55 P7 F46 90.0(7) . . ?
C15 O10 C26 114.9(12) . . ?
O10 C15 H15A 104.1 . . ?
O10 C15 H15B 104.1 . . ?
O10 C15 C16 133(2) . . ?
H15A C15 H15B 105.5 . . ?
C16 C15 H15A 104.1 . . ?
C16 C15 H15B 104.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O10 C26 H26A 108.4 . . ?
O10 C26 H26B 108.4 . . ?
O10 C26 C27 115.3(13) . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 Br2 2.5420(10) . ?
Ag1 P4 2.4564(14) . ?
Ag1 P6 2.4545(14) . ?
P3 C8 1.804(4) . ?
P3 C19 1.797(5) . ?
P3 C48 1.819(5) . ?
P3 C74 1.721(5) . ?
P4 C2 1.824(5) . ?
P4 C48 1.840(5) . ?
P4 C50 1.810(5) . ?
P5 C30 1.799(5) . ?
P5 C60 1.821(4) . ?
P5 C62 1.799(5) . ?
P5 C74 1.712(5) . ?
P6 C9 1.829(5) . ?
P6 C49 1.828(5) . ?
P6 C60 1.846(4) . ?
C1 H1 0.9500 . ?
C1 C3 1.387(9) . ?
C1 C6 1.381(11) . ?
C2 C3 1.412(7) . ?
C2 C5 1.376(8) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.405(8) . ?
C4 C6 1.374(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C32 1.391(8) . ?
C7 C62 1.401(7) . ?
C8 C36 1.380(7) . ?
C8 C68 1.380(7) . ?
C9 C31 1.395(7) . ?
C9 C51 1.401(8) . ?
C11 H11 0.9500 . ?
C11 C24 1.384(7) . ?
C11 C30 1.405(6) . ?
C12 H12 0.9500 . ?
C12 C17 1.387(7) . ?
C12 C25 1.381(10) . ?
C13 H13 0.9500 . ?
C13 C32 1.383(10) . ?
C13 C59 1.377(10) . ?
C14 H14 0.9500 . ?
C14 C23 1.402(8) . ?
C14 C49 1.401(7) . ?
C17 H17 0.9500 . ?
C17 C19 1.412(6) . ?
C18 H18 0.9500 . ?
C18 C20 1.354(10) . ?
C18 C31 1.394(8) . ?
C19 C22 1.385(8) . ?
C20 H20 0.9500 . ?
C20 C63 1.397(10) . ?
C21 H21 0.9500 . ?
C21 C38 1.385(9) . ?
C21 C57 1.374(9) . ?
C22 H22 0.9500 . ?
C22 C44 1.391(7) . ?
C23 H23 0.9500 . ?
C23 C42 1.370(10) . ?
C24 H24 0.9500 . ?
C24 C33 1.386(9) . ?
C25 H25 0.9500 . ?
C25 C44 1.394(9) . ?
C29 H29 0.9500 . ?
C29 C35 1.388(8) . ?
C29 C50 1.394(8) . ?
C30 C53 1.395(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C41 1.389(8) . ?
C35 H35 0.9500 . ?
C35 C40 1.379(11) . ?
C36 H36 0.9500 . ?
C36 C57 1.396(7) . ?
C37 H37 0.9500 . ?
C37 C42 1.389(9) . ?
C37 C58 1.393(8) . ?
C38 H38 0.9500 . ?
C38 C68 1.388(7) . ?
C40 H40 0.9500 . ?
C40 C61 1.390(12) . ?
C41 H41 0.9500 . ?
C41 C53 1.395(8) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C47 H47 0.9500 . ?
C47 C59 1.376(8) . ?
C47 C62 1.389(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C58 1.386(8) . ?
C50 C67 1.402(7) . ?
C51 H51 0.9500 . ?
C51 C63 1.385(8) . ?
C53 H53 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61 0.9500 . ?
C61 C67 1.403(8) . ?
C63 H63 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C74 H74 0.95(2) . ?
P7 F10 1.606(5) . ?
P7 F27 1.584(5) . ?
P7 F34 1.521(7) . ?
P7 F45 1.559(6) . ?
P7 F46 1.543(7) . ?
P7 F55 1.513(6) . ?
O10 C15 1.29(2) . ?
O10 C26 1.325(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.34(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.33(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 P4 C2 C3 55.2(4) . . . . ?
Ag1 P4 C2 C5 -125.2(4) . . . . ?
Ag1 P4 C48 P3 -40.3(3) . . . . ?
Ag1 P4 C50 C29 177.0(4) . . . . ?
Ag1 P4 C50 C67 -7.0(5) . . . . ?
Ag1 P6 C9 C31 -174.1(4) . . . . ?
Ag1 P6 C9 C51 5.6(4) . . . . ?
Ag1 P6 C49 C14 -86.2(4) . . . . ?
Ag1 P6 C49 C58 88.3(5) . . . . ?
Ag1 P6 C60 P5 42.3(3) . . . . ?
P3 C8 C36 C57 178.2(4) . . . . ?
P3 C8 C68 C38 -177.8(5) . . . . ?
P3 C19 C22 C44 -176.2(4) . . . . ?
P4 C2 C3 C1 177.9(5) . . . . ?
P4 C2 C5 C4 -179.5(4) . . . . ?
P4 C50 C67 C61 -177.6(5) . . . . ?
P5 C30 C53 C41 -176.4(6) . . . . ?
P6 C9 C31 C18 -179.7(4) . . . . ?
P6 C9 C51 C63 179.7(4) . . . . ?
P6 C49 C58 C37 -174.4(5) . . . . ?
C2 P4 C48 P3 -162.8(2) . . . . ?
C2 P4 C50 C29 -48.4(5) . . . . ?
C2 P4 C50 C67 127.6(4) . . . . ?
C3 C1 C6 C4 -0.6(10) . . . . ?
C3 C2 C5 C4 0.2(8) . . . . ?
C5 C2 C3 C1 -1.7(8) . . . . ?
C5 C4 C6 C1 -1.0(10) . . . . ?
C6 C1 C3 C2 1.9(10) . . . . ?
C6 C4 C5 C2 1.2(9) . . . . ?
C8 P3 C19 C17 31.5(5) . . . . ?
C8 P3 C19 C22 -151.3(4) . . . . ?
C8 P3 C48 P4 -59.4(3) . . . . ?
C8 P3 C74 P5 -170.0(3) . . . . ?
C8 C36 C57 C21 -1.1(9) . . . . ?
C9 P6 C49 C14 52.1(4) . . . . ?
C9 P6 C49 C58 -133.4(5) . . . . ?
C9 P6 C60 P5 -87.1(3) . . . . ?
C9 C51 C63 C20 -0.1(8) . . . . ?
C11 C24 C33 C41 -0.9(10) . . . . ?
C11 C30 C53 C41 2.0(10) . . . . ?
C12 C17 C19 P3 176.9(5) . . . . ?
C12 C17 C19 C22 -0.3(8) . . . . ?
C12 C25 C44 C22 1.7(9) . . . . ?
C14 C23 C42 C37 -0.3(9) . . . . ?
C14 C49 C58 C37 -0.1(8) . . . . ?
C17 C12 C25 C44 -1.1(10) . . . . ?
C17 C19 C22 C44 0.9(8) . . . . ?
C18 C20 C63 C51 0.7(9) . . . . ?
C19 P3 C8 C36 57.7(4) . . . . ?
C19 P3 C8 C68 -124.8(4) . . . . ?
C19 P3 C48 P4 -173.9(2) . . . . ?
C19 P3 C74 P5 -49.0(4) . . . . ?
C19 C22 C44 C25 -1.6(9) . . . . ?
C20 C18 C31 C9 0.1(9) . . . . ?
C21 C38 C68 C8 0.6(10) . . . . ?
C23 C14 C49 P6 174.7(4) . . . . ?
C23 C14 C49 C58 0.0(8) . . . . ?
C24 C11 C30 P5 176.8(4) . . . . ?
C24 C11 C30 C53 -1.7(8) . . . . ?
C24 C33 C41 C53 1.3(12) . . . . ?
C25 C12 C17 C19 0.4(9) . . . . ?
C29 C35 C40 C61 0.0(11) . . . . ?
C29 C50 C67 C61 -1.5(8) . . . . ?
C30 P5 C60 P6 175.8(2) . . . . ?
C30 P5 C62 C7 -53.0(4) . . . . ?
C30 P5 C62 C47 130.1(4) . . . . ?
C30 P5 C74 P3 45.9(4) . . . . ?
C30 C11 C24 C33 1.2(9) . . . . ?
C31 C9 C51 C63 -0.5(7) . . . . ?
C31 C18 C20 C63 -0.7(9) . . . . ?
C32 C7 C62 P5 -177.0(4) . . . . ?
C32 C7 C62 C47 0.1(8) . . . . ?
C32 C13 C59 C47 0.6(9) . . . . ?
C33 C41 C53 C30 -1.8(12) . . . . ?
C35 C29 C50 P4 176.8(5) . . . . ?
C35 C29 C50 C67 0.9(8) . . . . ?
C35 C40 C61 C67 -0.7(11) . . . . ?
C36 C8 C68 C38 -0.4(9) . . . . ?
C38 C21 C57 C36 1.3(9) . . . . ?
C40 C61 C67 C50 1.4(10) . . . . ?
C42 C37 C58 C49 0.0(10) . . . . ?
C48 P3 C8 C36 -54.9(4) . . . . ?
C48 P3 C8 C68 122.7(5) . . . . ?
C48 P3 C19 C17 145.6(4) . . . . ?
C48 P3 C19 C22 -37.2(5) . . . . ?
C48 P3 C74 P5 71.5(4) . . . . ?
C48 P4 C2 C3 169.2(4) . . . . ?
C48 P4 C2 C5 -11.2(5) . . . . ?
C48 P4 C50 C29 58.8(5) . . . . ?
C48 P4 C50 C67 -125.2(4) . . . . ?
C49 P6 C9 C31 50.7(5) . . . . ?
C49 P6 C9 C51 -129.5(4) . . . . ?
C49 P6 C60 P5 164.7(3) . . . . ?
C49 C14 C23 C42 0.2(8) . . . . ?
C50 P4 C2 C3 -82.7(4) . . . . ?
C50 P4 C2 C5 97.0(5) . . . . ?
C50 P4 C48 P3 89.7(3) . . . . ?
C50 C29 C35 C40 -0.1(10) . . . . ?
C51 C9 C31 C18 0.5(8) . . . . ?
C57 C21 C38 C68 -1.1(10) . . . . ?
C58 C37 C42 C23 0.2(10) . . . . ?
C59 C13 C32 C7 -0.3(9) . . . . ?
C59 C47 C62 P5 177.1(4) . . . . ?
C59 C47 C62 C7 0.2(8) . . . . ?
C60 P5 C30 C11 177.3(4) . . . . ?
C60 P5 C30 C53 -4.2(6) . . . . ?
C60 P5 C62 C7 60.1(4) . . . . ?
C60 P5 C62 C47 -116.8(4) . . . . ?
C60 P5 C74 P3 -76.4(4) . . . . ?
C60 P6 C9 C31 -56.9(5) . . . . ?
C60 P6 C9 C51 122.9(4) . . . . ?
C60 P6 C49 C14 160.4(4) . . . . ?
C60 P6 C49 C58 -25.1(5) . . . . ?
C62 P5 C30 C11 -68.4(4) . . . . ?
C62 P5 C30 C53 110.0(5) . . . . ?
C62 P5 C60 P6 61.5(3) . . . . ?
C62 P5 C74 P3 164.9(3) . . . . ?
C62 C7 C32 C13 0.0(9) . . . . ?
C62 C47 C59 C13 -0.5(9) . . . . ?
C68 C8 C36 C57 0.6(8) . . . . ?
C74 P3 C8 C36 -176.9(4) . . . . ?
C74 P3 C8 C68 0.6(5) . . . . ?
C74 P3 C19 C17 -89.6(5) . . . . ?
C74 P3 C19 C22 87.5(5) . . . . ?
C74 P3 C48 P4 59.8(3) . . . . ?
C74 P5 C30 C11 50.4(5) . . . . ?
C74 P5 C30 C53 -131.2(5) . . . . ?
C74 P5 C60 P6 -57.1(3) . . . . ?
C74 P5 C62 C7 -176.7(4) . . . . ?
C74 P5 C62 C47 6.4(5) . . . . ?
C15 O10 C26 C27 172(3) . . . . ?
C26 O10 C15 C16 62(3) . . . . ?
