#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179861 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015761.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_7015761
loop_
_publ_author_name
'Safin, Damir A.'
'Babashkina, Maria G.'
'Bolte, Michael'
'Hahn, F. Ekkehardt'
_publ_section_title
;
 Highly efficient [Ni{iPrHNC(S)NP(S)(OiPr)2-1,3-N,S'}2]/PR3 (R3 = Me3,
 Me2Ph) complexes for the generation of Ni(0) for catalysis.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4806
_journal_page_last               4809
_journal_paper_doi               10.1039/c1dt10056d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C86 H90 Ag2 N4 O4 P6 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C88 H94 Ag2 Cl4 N4 O4 P6 S4'
_chemical_formula_weight         1943.27
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.913(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5874(7)
_cell_length_b                   12.8958(6)
_cell_length_c                   21.8166(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     4440.5(3)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens CCD three-circle diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54529
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7979
_exptl_absorpt_correction_T_min  0.7524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         13533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²+7.1496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                11049
_reflns_number_total             13533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10056d.txt
_cod_data_source_block           safin71
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7015761
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.739117(12) 0.668900(16) 0.494426(9) 0.02321(6) Uani 1 1 d . . .
P1 P 0.88021(4) 0.53741(5) 0.62960(3) 0.01972(12) Uani 1 1 d . . .
P2 P 0.70396(4) 0.55333(5) 0.39753(3) 0.02213(13) Uani 1 1 d . . .
P3 P 0.64858(4) 0.81804(5) 0.49744(3) 0.02131(13) Uani 1 1 d . . .
S1 S 0.75606(4) 0.55728(6) 0.59938(3) 0.02623(14) Uani 1 1 d . . .
S2 S 0.89764(4) 0.70686(5) 0.51845(3) 0.02291(13) Uani 1 1 d . . .
N1 N 0.92661(14) 0.51451(17) 0.57605(10) 0.0213(4) Uani 1 1 d . . .
N2 N 0.97963(14) 0.54751(17) 0.49445(11) 0.0219(4) Uani 1 1 d . . .
H2 H 0.993(2) 0.584(3) 0.4684(17) 0.026(8) Uiso 1 1 d . . .
O1 O 0.90396(12) 0.44011(14) 0.67584(9) 0.0238(4) Uani 1 1 d . . .
O2 O 0.93106(13) 0.62188(15) 0.67827(10) 0.0290(4) Uani 1 1 d . . .
C1 C 0.93465(15) 0.58077(19) 0.53253(11) 0.0191(4) Uani 1 1 d . . .
C2 C 0.8820(2) 0.3373(2) 0.64869(14) 0.0309(6) Uani 1 1 d . . .
H2A H 0.8484 0.3438 0.6022 0.037 Uiso 1 1 calc R . .
C3 C 0.9628(3) 0.2800(3) 0.6543(2) 0.0525(10) Uani 1 1 d . . .
H3A H 0.9944 0.3165 0.6296 0.079 Uiso 1 1 calc R . .
H3B H 0.9495 0.2096 0.6373 0.079 Uiso 1 1 calc R . .
H3C H 0.9973 0.2765 0.6996 0.079 Uiso 1 1 calc R . .
C4 C 0.8277(2) 0.2868(3) 0.68501(17) 0.0410(7) Uani 1 1 d . . .
H4A H 0.7759 0.3275 0.6787 0.061 Uiso 1 1 calc R . .
H4B H 0.8594 0.2840 0.7310 0.061 Uiso 1 1 calc R . .
H4C H 0.8128 0.2163 0.6687 0.061 Uiso 1 1 calc R . .
C5 C 0.8999(2) 0.7230(2) 0.69060(15) 0.0297(6) Uani 1 1 d . . .
H5 H 0.8528 0.7455 0.6519 0.036 Uiso 1 1 calc R . .
C6 C 0.8676(3) 0.7153(3) 0.7474(2) 0.0613(13) Uani 1 1 d . . .
H6A H 0.8196 0.6672 0.7376 0.092 Uiso 1 1 calc R . .
H6B H 0.8492 0.7839 0.7571 0.092 Uiso 1 1 calc R . .
H6C H 0.9129 0.6898 0.7848 0.092 Uiso 1 1 calc R . .
C7 C 0.9733(2) 0.7965(3) 0.70132(18) 0.0398(7) Uani 1 1 d . . .
H7A H 0.9911 0.7993 0.6625 0.060 Uiso 1 1 calc R . .
H7B H 1.0206 0.7723 0.7377 0.060 Uiso 1 1 calc R . .
H7C H 0.9561 0.8659 0.7108 0.060 Uiso 1 1 calc R . .
C11 C 0.77312(17) 0.4409(2) 0.40818(13) 0.0250(5) Uani 1 1 d . . .
C12 C 0.7671(2) 0.3650(3) 0.45204(15) 0.0352(6) Uani 1 1 d . . .
H12 H 0.7277 0.3734 0.4754 0.042 Uiso 1 1 calc R . .
C13 C 0.8180(2) 0.2775(3) 0.46204(16) 0.0387(7) Uani 1 1 d . . .
H13 H 0.8126 0.2255 0.4914 0.046 Uiso 1 1 calc R . .
C14 C 0.8767(2) 0.2662(3) 0.42905(17) 0.0395(7) Uani 1 1 d . . .
H14 H 0.9114 0.2060 0.4354 0.047 Uiso 1 1 calc R . .
C15 C 0.88474(19) 0.3421(3) 0.38715(17) 0.0363(7) Uani 1 1 d . . .
H15 H 0.9261 0.3350 0.3654 0.044 Uiso 1 1 calc R . .
C16 C 0.83334(17) 0.4283(2) 0.37643(14) 0.0291(6) Uani 1 1 d . . .
H16 H 0.8391 0.4799 0.3470 0.035 Uiso 1 1 calc R . .
C21 C 0.72074(18) 0.6180(2) 0.32825(13) 0.0269(5) Uani 1 1 d . . .
C22 C 0.7702(2) 0.7067(3) 0.33888(16) 0.0407(7) Uani 1 1 d . . .
H22 H 0.7912 0.7349 0.3810 0.049 Uiso 1 1 calc R . .
C23 C 0.7892(2) 0.7546(3) 0.28775(18) 0.0486(9) Uani 1 1 d . . .
H23 H 0.8233 0.8153 0.2952 0.058 Uiso 1 1 calc R . .
C24 C 0.7591(2) 0.7146(3) 0.22697(17) 0.0442(8) Uani 1 1 d . . .
H24 H 0.7723 0.7472 0.1922 0.053 Uiso 1 1 calc R . .
C25 C 0.7098(3) 0.6274(3) 0.21627(16) 0.0467(8) Uani 1 1 d . . .
H25 H 0.6891 0.5998 0.1739 0.056 Uiso 1 1 calc R . .
C26 C 0.6897(2) 0.5786(3) 0.26641(14) 0.0373(7) Uani 1 1 d . . .
H26 H 0.6548 0.5186 0.2583 0.045 Uiso 1 1 calc R . .
C31 C 0.59762(17) 0.4970(2) 0.36577(12) 0.0238(5) Uani 1 1 d . . .
C32 C 0.58239(19) 0.3952(3) 0.34378(16) 0.0349(7) Uani 1 1 d . . .
H32 H 0.6285 0.3528 0.3421 0.042 Uiso 1 1 calc R . .
C33 C 0.5010(2) 0.3550(3) 0.32426(17) 0.0384(7) Uani 1 1 d . . .
H33 H 0.4918 0.2850 0.3103 0.046 Uiso 1 1 calc R . .
C34 C 0.4329(2) 0.4169(3) 0.32503(15) 0.0363(7) Uani 1 1 d . . .
H34 H 0.3770 0.3895 0.3113 0.044 Uiso 1 1 calc R . .
C35 C 0.44648(19) 0.5181(3) 0.34574(15) 0.0344(6) Uani 1 1 d . . .
H35 H 0.3999 0.5608 0.3460 0.041 Uiso 1 1 calc R . .
C36 C 0.52858(18) 0.5580(2) 0.36627(14) 0.0292(6) Uani 1 1 d . . .
H36 H 0.5375 0.6277 0.3808 0.035 Uiso 1 1 calc R . .
C41 C 0.63646(17) 0.9192(2) 0.43723(14) 0.0258(5) Uani 1 1 d . . .
C42 C 0.6235(2) 0.8884(3) 0.37369(15) 0.0384(7) Uani 1 1 d . . .
H42 H 0.6266 0.8169 0.3640 0.046 Uiso 1 1 calc R . .
C43 C 0.6063(3) 0.9609(3) 0.32453(18) 0.0514(9) Uani 1 1 d . . .
H43 H 0.5956 0.9390 0.2812 0.062 Uiso 1 1 calc R . .
C44 C 0.6046(3) 1.0660(3) 0.3388(2) 0.0494(9) Uani 1 1 d . . .
H44 H 0.5940 1.1161 0.3054 0.059 Uiso 1 1 calc R . .
C45 C 0.6181(2) 1.0966(3) 0.4011(2) 0.0469(9) Uani 1 1 d . . .
H45 H 0.6164 1.1683 0.4106 0.056 Uiso 1 1 calc R . .
C46 C 0.6344(2) 1.0247(2) 0.45083(16) 0.0342(6) Uani 1 1 d . . .
H46 H 0.6441 1.0473 0.4940 0.041 Uiso 1 1 calc R . .
C51 C 0.53915(16) 0.7761(2) 0.48274(12) 0.0225(5) Uani 1 1 d . . .
C52 C 0.47050(18) 0.8300(2) 0.44209(14) 0.0282(5) Uani 1 1 d . . .
H52 H 0.4791 0.8950 0.4247 0.034 Uiso 1 1 calc R . .
C53 C 0.38930(18) 0.7882(3) 0.42706(15) 0.0341(6) Uani 1 1 d . . .
H53 H 0.3427 0.8244 0.3987 0.041 Uiso 1 1 calc R . .
C54 C 0.3763(2) 0.6952(3) 0.45302(15) 0.0362(7) Uani 1 1 d . . .
H54 H 0.3208 0.6669 0.4421 0.043 Uiso 1 1 calc R . .
C55 C 0.4434(2) 0.6423(3) 0.49497(16) 0.0378(7) Uani 1 1 d . . .
H55 H 0.4338 0.5789 0.5138 0.045 Uiso 1 1 calc R . .
C56 C 0.52507(19) 0.6824(2) 0.50949(15) 0.0312(6) Uani 1 1 d . . .
H56 H 0.5714 0.6456 0.5378 0.037 Uiso 1 1 calc R . .
C61 C 0.67579(18) 0.8875(2) 0.57396(13) 0.0262(5) Uani 1 1 d . . .
C62 C 0.6192(2) 0.9003(2) 0.60876(14) 0.0331(6) Uani 1 1 d . . .
H62 H 0.5628 0.8753 0.5918 0.040 Uiso 1 1 calc R . .
C63 C 0.6447(3) 0.9495(3) 0.66834(16) 0.0429(8) Uani 1 1 d . . .
H63 H 0.6057 0.9588 0.6919 0.051 Uiso 1 1 calc R . .
C64 C 0.7272(3) 0.9851(3) 0.69324(17) 0.0501(10) Uani 1 1 d . . .
H64 H 0.7451 1.0173 0.7344 0.060 Uiso 1 1 calc R . .
C65 C 0.7832(2) 0.9738(3) 0.65842(19) 0.0478(9) Uani 1 1 d . . .
H65 H 0.8392 1.0003 0.6750 0.057 Uiso 1 1 calc R . .
C66 C 0.7582(2) 0.9241(3) 0.59947(16) 0.0371(7) Uani 1 1 d . . .
H66 H 0.7976 0.9148 0.5762 0.044 Uiso 1 1 calc R . .
C1L C 0.9435(3) 0.9109(4) 0.4355(3) 0.0670(13) Uani 1 1 d . . .
H1L1 H 0.9848 0.9015 0.4788 0.080 Uiso 1 1 calc R . .
H1L2 H 0.9324 0.8420 0.4145 0.080 Uiso 1 1 calc R . .
Cl1 Cl 0.98726(10) 0.99162(10) 0.39044(8) 0.0811(4) Uani 1 1 d . . .
Cl2 Cl 0.84888(8) 0.96064(11) 0.44332(7) 0.0749(4) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
P3 Ag1 P2 120.24(2) . . ?
P3 Ag1 S2 116.25(2) . . ?
P2 Ag1 S2 104.12(2) . . ?
P3 Ag1 S1 107.84(2) . . ?
P2 Ag1 S1 110.00(2) . . ?
S2 Ag1 S1 95.61(2) . . ?
O2 P1 O1 98.17(11) . . ?
O2 P1 N1 109.86(12) . . ?
O1 P1 N1 103.66(11) . . ?
O2 P1 S1 115.01(8) . . ?
O1 P1 S1 110.19(8) . . ?
N1 P1 S1 117.57(9) . . ?
C11 P2 C21 102.70(13) . . ?
C11 P2 C31 103.17(13) . . ?
C21 P2 C31 104.04(13) . . ?
C11 P2 Ag1 113.11(9) . . ?
C21 P2 Ag1 111.88(10) . . ?
C31 P2 Ag1 120.10(9) . . ?
C41 P3 C61 104.46(13) . . ?
C41 P3 C51 101.71(12) . . ?
C61 P3 C51 105.01(12) . . ?
C41 P3 Ag1 118.42(9) . . ?
C61 P3 Ag1 115.36(9) . . ?
C51 P3 Ag1 110.28(9) . . ?
P1 S1 Ag1 100.47(3) . . ?
C1 S2 Ag1 98.18(8) . . ?
C1 N1 P1 125.58(19) . . ?
C1 N2 N2 120.5(3) . 3_766 ?
C1 N2 H2 125(2) . . ?
N2 N2 H2 114(2) 3_766 . ?
C2 O1 P1 118.82(17) . . ?
C5 O2 P1 126.63(19) . . ?
N1 C1 N2 115.9(2) . . ?
N1 C1 S2 129.00(19) . . ?
N2 C1 S2 115.04(18) . . ?
O1 C2 C3 108.1(3) . . ?
O1 C2 C4 107.1(3) . . ?
C3 C2 C4 113.9(3) . . ?
O1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C4 C2 H2A 109.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 109.3(3) . . ?
O2 C5 C7 106.0(2) . . ?
C6 C5 C7 113.0(3) . . ?
O2 C5 H5 109.4 . . ?
C6 C5 H5 109.4 . . ?
C7 C5 H5 109.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 118.3(3) . . ?
C16 C11 P2 123.5(2) . . ?
C12 C11 P2 118.2(2) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C26 C21 C22 119.3(3) . . ?
C26 C21 P2 122.3(2) . . ?
C22 C21 P2 118.2(2) . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 119.6(3) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C36 C31 C32 118.2(3) . . ?
C36 C31 P2 118.1(2) . . ?
C32 C31 P2 123.7(2) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.9(3) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C41 C46 118.9(3) . . ?
C42 C41 P3 117.5(2) . . ?
C46 C41 P3 123.4(2) . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.8(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.1(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C56 C51 C52 119.3(3) . . ?
C56 C51 P3 118.0(2) . . ?
C52 C51 P3 122.5(2) . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C51 120.2(3) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C62 C61 C66 119.2(3) . . ?
C62 C61 P3 122.7(2) . . ?
C66 C61 P3 118.0(2) . . ?
C61 C62 C63 120.3(3) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 119.8(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.1(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.2(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.4(3) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
Cl1 C1L Cl2 112.3(3) . . ?
Cl1 C1L H1L1 109.2 . . ?
Cl2 C1L H1L1 109.2 . . ?
Cl1 C1L H1L2 109.2 . . ?
Cl2 C1L H1L2 109.2 . . ?
H1L1 C1L H1L2 107.9 . . ?
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 P3 2.4534(7) . ?
Ag1 P2 2.5044(7) . ?
Ag1 S2 2.5653(7) . ?
Ag1 S1 2.6453(7) . ?
P1 O2 1.573(2) . ?
P1 O1 1.5820(19) . ?
P1 N1 1.612(2) . ?
P1 S1 1.9764(9) . ?
P2 C11 1.819(3) . ?
P2 C21 1.821(3) . ?
P2 C31 1.835(3) . ?
P3 C41 1.818(3) . ?
P3 C61 1.825(3) . ?
P3 C51 1.826(3) . ?
S2 C1 1.732(3) . ?
N1 C1 1.314(3) . ?
N2 C1 1.346(3) . ?
N2 N2 1.384(4) 3_766 ?
N2 H2 0.82(4) . ?
O1 C2 1.452(3) . ?
O2 C5 1.458(3) . ?
C2 C3 1.502(5) . ?
C2 C4 1.518(4) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.497(4) . ?
C5 C7 1.504(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.389(4) . ?
C11 C12 1.393(4) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.384(4) . ?
C21 C22 1.385(5) . ?
C22 C23 1.394(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.366(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.392(4) . ?
C31 C32 1.393(4) . ?
C32 C33 1.385(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.394(4) . ?
C41 C46 1.395(4) . ?
C42 C43 1.385(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.366(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.392(4) . ?
C51 C52 1.395(4) . ?
C52 C53 1.393(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.386(4) . ?
C61 C66 1.390(4) . ?
C62 C63 1.390(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C1L Cl1 1.736(5) . ?
C1L Cl2 1.753(5) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?
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
P3 Ag1 P2 C11 -174.54(10) . . . . ?
S2 Ag1 P2 C11 53.04(10) . . . . ?
S1 Ag1 P2 C11 -48.43(10) . . . . ?
P3 Ag1 P2 C21 70.06(10) . . . . ?
S2 Ag1 P2 C21 -62.36(10) . . . . ?
S1 Ag1 P2 C21 -163.82(10) . . . . ?
P3 Ag1 P2 C31 -52.28(11) . . . . ?
S2 Ag1 P2 C31 175.30(10) . . . . ?
S1 Ag1 P2 C31 73.84(11) . . . . ?
P2 Ag1 P3 C41 -61.07(11) . . . . ?
S2 Ag1 P3 C41 65.97(11) . . . . ?
S1 Ag1 P3 C41 171.82(11) . . . . ?
P2 Ag1 P3 C61 174.14(11) . . . . ?
S2 Ag1 P3 C61 -58.83(11) . . . . ?
S1 Ag1 P3 C61 47.02(11) . . . . ?
P2 Ag1 P3 C51 55.41(9) . . . . ?
S2 Ag1 P3 C51 -177.55(9) . . . . ?
S1 Ag1 P3 C51 -71.70(9) . . . . ?
O2 P1 S1 Ag1 91.46(9) . . . . ?
O1 P1 S1 Ag1 -158.74(8) . . . . ?
N1 P1 S1 Ag1 -40.33(10) . . . . ?
P3 Ag1 S1 P1 -131.53(3) . . . . ?
P2 Ag1 S1 P1 95.62(4) . . . . ?
S2 Ag1 S1 P1 -11.63(4) . . . . ?
P3 Ag1 S2 C1 164.36(8) . . . . ?
P2 Ag1 S2 C1 -60.96(8) . . . . ?
S1 Ag1 S2 C1 51.31(8) . . . . ?
O2 P1 N1 C1 -65.9(2) . . . . ?
O1 P1 N1 C1 -170.0(2) . . . . ?
S1 P1 N1 C1 68.2(2) . . . . ?
O2 P1 O1 C2 -170.0(2) . . . . ?
N1 P1 O1 C2 -57.2(2) . . . . ?
S1 P1 O1 C2 69.5(2) . . . . ?
O1 P1 O2 C5 -132.8(2) . . . . ?
N1 P1 O2 C5 119.4(2) . . . . ?
S1 P1 O2 C5 -15.9(2) . . . . ?
P1 N1 C1 N2 176.64(19) . . . . ?
P1 N1 C1 S2 -1.5(4) . . . . ?
N2 N2 C1 N1 -5.5(4) 3_766 . . . ?
N2 N2 C1 S2 172.9(2) 3_766 . . . ?
Ag1 S2 C1 N1 -59.4(2) . . . . ?
Ag1 S2 C1 N2 122.42(18) . . . . ?
P1 O1 C2 C3 113.6(2) . . . . ?
P1 O1 C2 C4 -123.4(2) . . . . ?
P1 O2 C5 C6 94.7(3) . . . . ?
P1 O2 C5 C7 -143.2(2) . . . . ?
C21 P2 C11 C16 11.2(3) . . . . ?
C31 P2 C11 C16 119.1(2) . . . . ?
Ag1 P2 C11 C16 -109.6(2) . . . . ?
C21 P2 C11 C12 -170.9(2) . . . . ?
C31 P2 C11 C12 -63.0(3) . . . . ?
Ag1 P2 C11 C12 68.3(2) . . . . ?
C16 C11 C12 C13 -2.2(5) . . . . ?
P2 C11 C12 C13 179.8(3) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C12 C11 C16 C15 1.2(4) . . . . ?
P2 C11 C16 C15 179.1(2) . . . . ?
C11 P2 C21 C26 72.0(3) . . . . ?
C31 P2 C21 C26 -35.3(3) . . . . ?
Ag1 P2 C21 C26 -166.4(2) . . . . ?
C11 P2 C21 C22 -104.5(3) . . . . ?
C31 P2 C21 C22 148.2(3) . . . . ?
Ag1 P2 C21 C22 17.1(3) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
P2 C21 C22 C23 175.7(3) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
P2 C21 C26 C25 -175.3(3) . . . . ?
C24 C25 C26 C21 -0.8(6) . . . . ?
C11 P2 C31 C36 165.1(2) . . . . ?
C21 P2 C31 C36 -88.0(2) . . . . ?
Ag1 P2 C31 C36 38.1(3) . . . . ?
C11 P2 C31 C32 -12.0(3) . . . . ?
C21 P2 C31 C32 94.9(3) . . . . ?
Ag1 P2 C31 C32 -139.0(2) . . . . ?
C36 C31 C32 C33 -1.4(5) . . . . ?
P2 C31 C32 C33 175.7(3) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C32 C31 C36 C35 0.4(4) . . . . ?
P2 C31 C36 C35 -176.9(2) . . . . ?
C34 C35 C36 C31 0.5(5) . . . . ?
C61 P3 C41 C42 173.8(2) . . . . ?
C51 P3 C41 C42 -77.1(3) . . . . ?
Ag1 P3 C41 C42 43.9(3) . . . . ?
C61 P3 C41 C46 -10.1(3) . . . . ?
C51 P3 C41 C46 98.9(3) . . . . ?
Ag1 P3 C41 C46 -140.1(2) . . . . ?
C46 C41 C42 C43 -2.0(5) . . . . ?
P3 C41 C42 C43 174.2(3) . . . . ?
C41 C42 C43 C44 2.2(6) . . . . ?
C42 C43 C44 C45 -1.4(6) . . . . ?
C43 C44 C45 C46 0.6(6) . . . . ?
C44 C45 C46 C41 -0.5(5) . . . . ?
C42 C41 C46 C45 1.2(5) . . . . ?
P3 C41 C46 C45 -174.8(3) . . . . ?
C41 P3 C51 C56 164.9(2) . . . . ?
C61 P3 C51 C56 -86.4(2) . . . . ?
Ag1 P3 C51 C56 38.4(2) . . . . ?
C41 P3 C51 C52 -10.0(3) . . . . ?
C61 P3 C51 C52 98.6(2) . . . . ?
Ag1 P3 C51 C52 -136.5(2) . . . . ?
C56 C51 C52 C53 -2.0(4) . . . . ?
P3 C51 C52 C53 172.9(2) . . . . ?
C51 C52 C53 C54 1.2(5) . . . . ?
C52 C53 C54 C55 0.7(5) . . . . ?
C53 C54 C55 C56 -1.8(5) . . . . ?
C54 C55 C56 C51 0.9(5) . . . . ?
C52 C51 C56 C55 1.0(4) . . . . ?
P3 C51 C56 C55 -174.2(2) . . . . ?
C41 P3 C61 C62 106.5(3) . . . . ?
C51 P3 C61 C62 -0.1(3) . . . . ?
Ag1 P3 C61 C62 -121.7(2) . . . . ?
C41 P3 C61 C66 -76.8(3) . . . . ?
C51 P3 C61 C66 176.5(2) . . . . ?
Ag1 P3 C61 C66 54.9(3) . . . . ?
C66 C61 C62 C63 0.3(5) . . . . ?
P3 C61 C62 C63 176.8(3) . . . . ?
C61 C62 C63 C64 -0.6(5) . . . . ?
C62 C63 C64 C65 1.5(6) . . . . ?
C63 C64 C65 C66 -2.1(6) . . . . ?
C64 C65 C66 C61 1.7(6) . . . . ?
C62 C61 C66 C65 -0.8(5) . . . . ?
P3 C61 C66 C65 -177.6(3) . . . . ?
