#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:46:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178700 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/11/4081184.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_4081184
loop_
_publ_author_name
'Canac, Yves'
'Bijani, Christian'
'Duhayon, Carine'
'Chauvin, Remi'
_publ_section_title
;
 Electrostatic Control of Pd2+→ Ag+Transmetalation of a
 Bis-Imidazoliophosphine Ligand
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4054
_journal_paper_doi               10.1021/om400602a
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety
'C78 H68 Ag2 F6 N8 O6 P4 S2, 4(C F3 O3 S), 8(C H2 Cl2)'
_chemical_formula_sum            'C90 H84 Ag2 Cl16 F18 N8 O18 P4 S6'
_chemical_formula_weight         3006.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                112.089(2)
_cell_angle_beta                 91.984(2)
_cell_angle_gamma                112.300(2)
_cell_formula_units_Z            1
_cell_length_a                   12.9966(6)
_cell_length_b                   15.1948(7)
_cell_length_c                   17.7641(8)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     2942.4(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            77440
_diffrn_reflns_theta_full        29.963
_diffrn_reflns_theta_max         30.889
_diffrn_reflns_theta_min         1.565
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         3.77
_refine_diff_density_min         -1.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0774
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.0007892
_refine_ls_shift/su_mean         0.0000238
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.37 0.254 0.868 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0802
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0512
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              20
_reflns_limit_k_min              -21
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                13340
_reflns_number_total             17990
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0432
_oxford_reflns_number_all        17943
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            om400602a_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4081184
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE C(1,X'S,U'S) UNTIL P(2) 
CONT C(42,X'S,U[ISO]) UNTIL C(43) 
RIDE C(42,X'S) C(43,X'S) 
RIDE C(42,U[ISO]) C(43,U[ISO]) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 143,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  44,X'S) H   ( 442,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DELU .0005 C(42) AND C(43) 
SIMU .0005 C(42) AND C(43) 
U(IJ) 0,.0001=C(42) TO C(43) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.4457(2) 0.0856(2) 0.24236(16) 0.0133 1.0000 Uani . .
C2 C 0.2985(2) -0.0733(2) 0.18537(19) 0.0188 1.0000 Uani . .
C3 C 0.3728(3) -0.0700(2) 0.13451(19) 0.0200 1.0000 Uani . .
C4 C 0.2943(2) 0.0523(2) 0.32344(17) 0.0139 1.0000 Uani . .
C5 C 0.3412(2) 0.0545(2) 0.39617(18) 0.0169 1.0000 Uani . .
C6 C 0.3003(3) 0.0853(2) 0.46816(19) 0.0198 1.0000 Uani . .
C7 C 0.2093(3) 0.1124(2) 0.46736(19) 0.0203 1.0000 Uani . .
C8 C 0.1596(2) 0.1073(2) 0.39449(18) 0.0156 1.0000 Uani . .
C9 C 0.2020(2) 0.0787(2) 0.32309(16) 0.0128 1.0000 Uani . .
C10 C 0.1317(2) 0.1524(2) 0.23974(16) 0.0122 1.0000 Uani . .
C11 C 0.0752(2) -0.0223(2) 0.18250(18) 0.0172 1.0000 Uani . .
C12 C 0.0207(2) 0.0017(2) 0.13232(18) 0.0171 1.0000 Uani . .
C13 C 0.5578(3) 0.0591(2) 0.1293(2) 0.0227 1.0000 Uani . .
C14 C 0.0094(2) 0.1603(2) 0.12987(18) 0.0182 1.0000 Uani . .
C15 C 0.6040(2) 0.2073(2) 0.39722(17) 0.0139 1.0000 Uani . .
C16 C 0.6362(2) 0.2873(2) 0.47675(18) 0.0198 1.0000 Uani . .
C17 C 0.6929(3) 0.2813(3) 0.5415(2) 0.0275 1.0000 Uani . .
C18 C 0.7169(3) 0.1958(3) 0.5267(2) 0.0271 1.0000 Uani . .
C19 C 0.6856(3) 0.1163(3) 0.4472(2) 0.0235 1.0000 Uani . .
C20 C 0.6297(2) 0.1219(2) 0.38201(18) 0.0186 1.0000 Uani . .
C21 C 0.6349(2) 0.2839(2) 0.27003(17) 0.0144 1.0000 Uani . .
C22 C 0.7449(2) 0.2907(2) 0.28163(19) 0.0202 1.0000 Uani . .
C23 C 0.8261(3) 0.3451(3) 0.2474(2) 0.0267 1.0000 Uani . .
C24 C 0.7977(3) 0.3917(3) 0.2014(2) 0.0287 1.0000 Uani . .
C25 C 0.6892(3) 0.3853(3) 0.1898(2) 0.0262 1.0000 Uani . .
C26 C 0.6072(3) 0.3317(2) 0.22422(19) 0.0200 1.0000 Uani . .
C27 C 0.1358(2) 0.3217(2) 0.38845(17) 0.0150 1.0000 Uani . .
C28 C 0.1962(3) 0.4086(2) 0.46307(18) 0.0192 1.0000 Uani . .
C29 C 0.1392(3) 0.4443(3) 0.5240(2) 0.0256 1.0000 Uani . .
C30 C 0.0217(3) 0.3923(3) 0.5106(2) 0.0262 1.0000 Uani . .
C31 C -0.0385(3) 0.3046(3) 0.4371(2) 0.0261 1.0000 Uani . .
C32 C 0.0180(2) 0.2697(2) 0.37584(19) 0.0209 1.0000 Uani . .
C33 C 0.2138(2) 0.3634(2) 0.25204(17) 0.0148 1.0000 Uani . .
C34 C 0.2811(3) 0.3657(2) 0.19319(18) 0.0192 1.0000 Uani . .
C35 C 0.2818(3) 0.4240(3) 0.1483(2) 0.0251 1.0000 Uani . .
C36 C 0.2165(3) 0.4801(3) 0.1633(2) 0.0263 1.0000 Uani . .
C37 C 0.1509(3) 0.4802(2) 0.2233(2) 0.0243 1.0000 Uani . .
C38 C 0.1497(2) 0.4222(2) 0.26835(19) 0.0185 1.0000 Uani . .
C39 C 0.6202(3) 0.6153(3) 0.3442(2) 0.0271 1.0000 Uani . .
C40 C 0.3996(3) 0.1893(2) 0.01391(19) 0.0210 1.0000 Uani . .
C41 C 0.9947(4) 0.7444(4) 0.3138(3) 0.0411 1.0000 Uani . .
C44 C 0.4159(3) 0.7275(3) 0.2591(3) 0.0344 1.0000 Uani . .
C45 C 0.0672(3) 0.6358(3) -0.0080(2) 0.0292 1.0000 Uani . .
C46 C 0.7782(5) 0.9145(4) 0.2522(4) 0.0656 1.0000 Uani . .
Cl1 Cl 0.81466(12) 0.72094(12) 0.06809(10) 0.0685 1.0000 Uani . .
Cl2 Cl 0.62904(14) 0.52067(15) 0.04760(11) 0.0698 1.0000 Uani . .
Cl3 Cl 0.47177(10) 0.70031(10) 0.16850(8) 0.0550 1.0000 Uani . .
Cl4 Cl 0.49322(8) 0.86022(7) 0.33160(7) 0.0409 1.0000 Uani . .
Cl5 Cl 0.10702(9) 0.75539(7) -0.01692(6) 0.0361 1.0000 Uani . .
Cl6 Cl 0.18921(10) 0.62358(9) 0.02446(7) 0.0415 1.0000 Uani . .
Cl7 Cl 0.85339(13) 0.95827(14) 0.35368(14) 0.0778 1.0000 Uani . .
Cl8 Cl 0.79041(9) 1.02052(10) 0.22956(7) 0.0483 1.0000 Uani . .
F1 F 0.5746(2) 0.54531(19) 0.26544(13) 0.0404 1.0000 Uani . .
F2 F 0.7270(2) 0.6311(2) 0.36095(18) 0.0440 1.0000 Uani . .
F3 F 0.6204(2) 0.70595(18) 0.35015(15) 0.0406 1.0000 Uani . .
F4 F 0.37180(19) 0.16473(18) -0.06649(13) 0.0338 1.0000 Uani . .
F5 F 0.49887(16) 0.18406(16) 0.02607(13) 0.0275 1.0000 Uani . .
F6 F 0.41720(18) 0.28873(15) 0.05637(13) 0.0278 1.0000 Uani . .
F7 F 0.8919(2) 0.7338(3) 0.2873(2) 0.0584 1.0000 Uani . .
F8 F 0.9823(3) 0.6859(4) 0.3557(3) 0.0808 1.0000 Uani . .
F9 F 1.0549(3) 0.8438(3) 0.3661(2) 0.0673 1.0000 Uani . .
S1 S 0.53994(6) 0.57098(5) 0.41498(4) 0.0168 1.0000 Uani . .
S2 S 0.28938(6) 0.09990(6) 0.04600(4) 0.0174 1.0000 Uani . .
S3 S 1.06357(6) 0.70493(6) 0.22719(5) 0.0187 1.0000 Uani . .
O1 O 0.55903(19) 0.47989(16) 0.40639(14) 0.0218 1.0000 Uani . .
O2 O 0.59558(18) 0.66004(16) 0.49444(13) 0.0200 1.0000 Uani . .
O3 O 0.4252(2) 0.5485(2) 0.38421(16) 0.0320 1.0000 Uani . .
O4 O 0.33000(19) 0.14416(18) 0.13449(13) 0.0208 1.0000 Uani . .
O5 O 0.2920(2) 0.00016(18) -0.00055(16) 0.0296 1.0000 Uani . .
O6 O 0.18749(19) 0.1086(2) 0.02183(15) 0.0262 1.0000 Uani . .
O7 O 1.0606(2) 0.77145(19) 0.18761(17) 0.0274 1.0000 Uani . .
O8 O 0.9926(2) 0.5960(2) 0.1781(2) 0.0384 1.0000 Uani . .
O9 O 1.1743(2) 0.7293(2) 0.26810(18) 0.0335 1.0000 Uani . .
N1 N 0.4629(2) 0.02767(18) 0.17029(15) 0.0154 1.0000 Uani . .
N2 N 0.34344(19) 0.02421(17) 0.25212(14) 0.0134 1.0000 Uani . .
N3 N 0.14381(19) 0.07140(17) 0.24903(14) 0.0135 1.0000 Uani . .
N4 N 0.05562(19) 0.10889(17) 0.16841(14) 0.0141 1.0000 Uani . .
Ag1 Ag 0.403556(17) 0.309686(16) 0.361895(13) 0.0128 1.0000 Uani . .
P1 P 0.52732(6) 0.22135(5) 0.31831(4) 0.0117 1.0000 Uani . .
P2 P 0.21833(6) 0.28999(5) 0.31108(4) 0.0118 1.0000 Uani . .
C42 C 0.7471(7) 0.6267(7) 0.1125(6) 0.065(2) 0.5000 Uiso D U
C43 C 0.7712(7) 0.6093(7) 0.0926(6) 0.065(2) 0.5000 Uiso D U
H21 H 0.2302 -0.1294 0.1779 0.0241 1.0000 Uiso R .
H31 H 0.3660 -0.1232 0.0832 0.0248 1.0000 Uiso R .
H51 H 0.4013 0.0354 0.3962 0.0223 1.0000 Uiso R .
H61 H 0.3337 0.0880 0.5171 0.0252 1.0000 Uiso R .
H71 H 0.1818 0.1345 0.5160 0.0260 1.0000 Uiso R .
H81 H 0.0959 0.1225 0.3931 0.0209 1.0000 Uiso R .
H111 H 0.0684 -0.0885 0.1748 0.0223 1.0000 Uiso R .
H121 H -0.0324 -0.0444 0.0831 0.0229 1.0000 Uiso R .
H132 H 0.5445 0.0022 0.0769 0.0361 1.0000 Uiso R .
H131 H 0.6270 0.0758 0.1638 0.0360 1.0000 Uiso R .
H133 H 0.5615 0.1192 0.1215 0.0358 1.0000 Uiso R .
H143 H -0.0591 0.1077 0.0905 0.0297 1.0000 Uiso R .
H141 H -0.0072 0.2117 0.1720 0.0297 1.0000 Uiso R .
H142 H 0.0642 0.1922 0.1035 0.0299 1.0000 Uiso R .
H161 H 0.6191 0.3444 0.4864 0.0259 1.0000 Uiso R .
H171 H 0.7151 0.3354 0.5949 0.0342 1.0000 Uiso R .
H181 H 0.7538 0.1912 0.5703 0.0328 1.0000 Uiso R .
H191 H 0.7029 0.0589 0.4368 0.0302 1.0000 Uiso R .
H201 H 0.6083 0.0688 0.3284 0.0243 1.0000 Uiso R .
H221 H 0.7644 0.2591 0.3128 0.0260 1.0000 Uiso R .
H231 H 0.8998 0.3503 0.2556 0.0332 1.0000 Uiso R .
H241 H 0.8529 0.4282 0.1789 0.0351 1.0000 Uiso R .
H251 H 0.6703 0.4167 0.1584 0.0328 1.0000 Uiso R .
H261 H 0.5336 0.3281 0.2172 0.0253 1.0000 Uiso R .
H281 H 0.2755 0.4432 0.4728 0.0248 1.0000 Uiso R .
H291 H 0.1802 0.5031 0.5740 0.0321 1.0000 Uiso R .
H301 H -0.0171 0.4163 0.5510 0.0324 1.0000 Uiso R .
H311 H -0.1176 0.2691 0.4286 0.0331 1.0000 Uiso R .
H321 H -0.0234 0.2115 0.3261 0.0270 1.0000 Uiso R .
H341 H 0.3257 0.3285 0.1846 0.0241 1.0000 Uiso R .
H351 H 0.3268 0.4255 0.1085 0.0322 1.0000 Uiso R .
H361 H 0.2157 0.5184 0.1328 0.0322 1.0000 Uiso R .
H371 H 0.1075 0.5192 0.2337 0.0313 1.0000 Uiso R .
H381 H 0.1063 0.4230 0.3093 0.0241 1.0000 Uiso R .
H442 H 0.3379 0.7150 0.2439 0.0432 1.0000 Uiso R .
H441 H 0.4207 0.6811 0.2842 0.0434 1.0000 Uiso R .
H421 H 0.7974 0.6024 0.1271 0.0790 0.5000 Uiso . .
H422 H 0.7246 0.6598 0.1624 0.0790 0.5000 Uiso . .
H431 H 0.8154 0.5733 0.0762 0.0790 0.5000 Uiso . .
H432 H 0.7780 0.6322 0.1516 0.0790 0.5000 Uiso . .
H451 H 0.0209 0.6337 0.0306 0.0361 1.0000 Uiso R .
H452 H 0.0275 0.5806 -0.0594 0.0361 1.0000 Uiso R .
H461 H 0.8075 0.8739 0.2141 0.0799 1.0000 Uiso R .
H462 H 0.7018 0.8742 0.2480 0.0799 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 . C1 N2 106.4(2) yes
N1 . C1 P1 132.5(2) yes
N2 . C1 P1 121.1(2) yes
C3 . C2 N2 106.4(2) yes
C3 . C2 H21 127.5 no
N2 . C2 H21 126.1 no
C2 . C3 N1 108.0(2) yes
C2 . C3 H31 127.4 no
N1 . C3 H31 124.6 no
C5 . C4 C9 118.9(2) yes
C5 . C4 N2 118.5(2) yes
C9 . C4 N2 122.6(2) yes
C4 . C5 C6 121.1(3) yes
C4 . C5 H51 119.0 no
C6 . C5 H51 119.9 no
C5 . C6 C7 119.5(3) yes
C5 . C6 H61 120.3 no
C7 . C6 H61 120.2 no
C6 . C7 C8 119.8(3) yes
C6 . C7 H71 120.2 no
C8 . C7 H71 120.0 no
C7 . C8 C9 120.6(3) yes
C7 . C8 H81 120.0 no
C9 . C8 H81 119.3 no
C4 . C9 C8 120.0(2) yes
C4 . C9 N3 122.3(2) yes
C8 . C9 N3 117.6(2) yes
N3 . C10 N4 106.0(2) yes
N3 . C10 P2 122.39(19) yes
N4 . C10 P2 131.37(19) yes
C12 . C11 N3 106.7(2) yes
C12 . C11 H111 127.5 no
N3 . C11 H111 125.9 no
C11 . C12 N4 107.6(2) yes
C11 . C12 H121 127.5 no
N4 . C12 H121 124.9 no
N1 . C13 H132 108.9 no
N1 . C13 H131 109.0 no
H132 . C13 H131 109.9 no
N1 . C13 H133 108.4 no
H132 . C13 H133 110.2 no
H131 . C13 H133 110.5 no
N4 . C14 H143 108.0 no
N4 . C14 H141 109.2 no
H143 . C14 H141 109.7 no
N4 . C14 H142 108.5 no
H143 . C14 H142 111.0 no
H141 . C14 H142 110.5 no
C16 . C15 C20 120.0(3) yes
C16 . C15 P1 116.3(2) yes
C20 . C15 P1 123.7(2) yes
C15 . C16 C17 119.9(3) yes
C15 . C16 H161 119.5 no
C17 . C16 H161 120.5 no
C16 . C17 C18 120.1(3) yes
C16 . C17 H171 119.9 no
C18 . C17 H171 120.0 no
C17 . C18 C19 119.9(3) yes
C17 . C18 H181 120.1 no
C19 . C18 H181 120.0 no
C18 . C19 C20 120.4(3) yes
C18 . C19 H191 120.1 no
C20 . C19 H191 119.5 no
C15 . C20 C19 119.6(3) yes
C15 . C20 H201 119.5 no
C19 . C20 H201 120.9 no
C22 . C21 C26 119.9(3) yes
C22 . C21 P1 122.0(2) yes
C26 . C21 P1 118.0(2) yes
C21 . C22 C23 119.6(3) yes
C21 . C22 H221 120.4 no
C23 . C22 H221 120.0 no
C22 . C23 C24 120.1(3) yes
C22 . C23 H231 119.7 no
C24 . C23 H231 120.2 no
C23 . C24 C25 120.5(3) yes
C23 . C24 H241 119.3 no
C25 . C24 H241 120.2 no
C24 . C25 C26 120.1(3) yes
C24 . C25 H251 120.1 no
C26 . C25 H251 119.8 no
C21 . C26 C25 119.8(3) yes
C21 . C26 H261 119.9 no
C25 . C26 H261 120.3 no
C28 . C27 C32 119.5(3) yes
C28 . C27 P2 115.9(2) yes
C32 . C27 P2 124.4(2) yes
C27 . C28 C29 120.2(3) yes
C27 . C28 H281 120.3 no
C29 . C28 H281 119.4 no
C28 . C29 C30 119.7(3) yes
C28 . C29 H291 119.9 no
C30 . C29 H291 120.4 no
C29 . C30 C31 120.3(3) yes
C29 . C30 H301 120.1 no
C31 . C30 H301 119.6 no
C30 . C31 C32 120.1(3) yes
C30 . C31 H311 120.0 no
C32 . C31 H311 119.9 no
C27 . C32 C31 120.1(3) yes
C27 . C32 H321 120.3 no
C31 . C32 H321 119.5 no
C34 . C33 C38 120.1(3) yes
C34 . C33 P2 118.5(2) yes
C38 . C33 P2 121.3(2) yes
C33 . C34 C35 119.8(3) yes
C33 . C34 H341 119.2 no
C35 . C34 H341 121.0 no
C34 . C35 C36 119.9(3) yes
C34 . C35 H351 120.0 no
C36 . C35 H351 120.0 no
C35 . C36 C37 120.8(3) yes
C35 . C36 H361 120.3 no
C37 . C36 H361 118.9 no
C36 . C37 C38 119.6(3) yes
C36 . C37 H371 120.4 no
C38 . C37 H371 120.0 no
C33 . C38 C37 119.7(3) yes
C33 . C38 H381 120.6 no
C37 . C38 H381 119.7 no
F1 . C39 F2 108.6(3) yes
F1 . C39 F3 107.3(3) yes
F2 . C39 F3 107.4(3) yes
F1 . C39 S1 111.1(2) yes
F2 . C39 S1 111.4(2) yes
F3 . C39 S1 110.9(2) yes
F4 . C40 F5 106.9(2) yes
F4 . C40 F6 108.0(3) yes
F5 . C40 F6 107.3(2) yes
F4 . C40 S2 111.4(2) yes
F5 . C40 S2 111.0(2) yes
F6 . C40 S2 112.0(2) yes
F7 . C41 F8 107.5(4) yes
F7 . C41 F9 107.6(4) yes
F8 . C41 F9 108.2(4) yes
F7 . C41 S3 111.2(3) yes
F8 . C41 S3 111.0(3) yes
F9 . C41 S3 111.2(3) yes
Cl3 . C44 Cl4 111.2(2) yes
Cl3 . C44 H442 108.4 no
Cl4 . C44 H442 108.7 no
Cl3 . C44 H441 108.3 no
Cl4 . C44 H441 109.3 no
H442 . C44 H441 110.9 no
Cl5 . C45 Cl6 110.1(2) yes
Cl5 . C45 H451 109.4 no
Cl6 . C45 H451 109.3 no
Cl5 . C45 H452 109.3 no
Cl6 . C45 H452 109.2 no
H451 . C45 H452 109.5 no
Cl7 . C46 Cl8 111.2(3) yes
Cl7 . C46 H461 109.0 no
Cl8 . C46 H461 109.1 no
Cl7 . C46 H462 109.0 no
Cl8 . C46 H462 109.0 no
H461 . C46 H462 109.5 no
C39 . S1 O1 103.03(15) yes
C39 . S1 O2 102.41(15) yes
O1 . S1 O2 113.94(13) yes
C39 . S1 O3 104.43(17) yes
O1 . S1 O3 114.78(15) yes
O2 . S1 O3 115.90(14) yes
C40 . S2 O4 102.86(13) yes
C40 . S2 O5 102.93(14) yes
O4 . S2 O5 115.27(15) yes
C40 . S2 O6 103.42(15) yes
O4 . S2 O6 114.45(14) yes
O5 . S2 O6 115.41(16) yes
C41 . S3 O7 101.72(18) yes
C41 . S3 O8 105.2(2) yes
O7 . S3 O8 113.50(17) yes
C41 . S3 O9 102.81(19) yes
O7 . S3 O9 115.21(16) yes
O8 . S3 O9 116.02(16) yes
S1 . O1 Ag1 121.39(13) yes
Ag1 2_666 O2 S1 135.47(13) yes
C13 . N1 C3 122.2(2) yes
C13 . N1 C1 128.0(2) yes
C3 . N1 C1 109.7(2) yes
C4 . N2 C2 124.7(2) yes
C4 . N2 C1 125.6(2) yes
C2 . N2 C1 109.5(2) yes
C9 . N3 C11 124.1(2) yes
C9 . N3 C10 125.3(2) yes
C11 . N3 C10 109.7(2) yes
C14 . N4 C12 121.2(2) yes
C14 . N4 C10 128.8(2) yes
C12 . N4 C10 110.0(2) yes
O2 2_666 Ag1 O1 89.33(7) yes
O2 2_666 Ag1 P1 105.48(6) yes
O1 . Ag1 P1 92.15(6) yes
O2 2_666 Ag1 P2 103.83(6) yes
O1 . Ag1 P2 117.39(6) yes
P1 . Ag1 P2 138.20(2) yes
C1 . P1 C15 102.84(12) yes
C1 . P1 C21 106.82(12) yes
C15 . P1 C21 105.27(12) yes
C1 . P1 Ag1 110.90(9) yes
C15 . P1 Ag1 117.43(9) yes
C21 . P1 Ag1 112.64(9) yes
C10 . P2 C33 104.71(12) yes
C10 . P2 C27 105.20(12) yes
C33 . P2 C27 104.14(13) yes
C10 . P2 Ag1 109.15(8) yes
C33 . P2 Ag1 116.42(9) yes
C27 . P2 Ag1 116.09(9) yes
Cl1 . C42 Cl2 113.4(5) yes
Cl1 . C42 H421 111.5 no
Cl2 . C42 H421 107.8 no
Cl1 . C42 H422 110.2 no
Cl2 . C42 H422 107.1 no
H421 . C42 H422 106.6 no
Cl1 . C43 Cl2 112.9(4) yes
Cl1 . C43 H431 112.0 no
Cl2 . C43 H431 108.0 no
Cl1 . C43 H432 109.5 no
Cl2 . C43 H432 106.4 no
H431 . C43 H432 107.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.336(3) yes
C1 N2 . 1.365(3) yes
C1 P1 . 1.829(3) yes
C2 C3 . 1.345(4) yes
C2 N2 . 1.384(3) yes
C2 H21 . 0.930 no
C3 N1 . 1.377(4) yes
C3 H31 . 0.937 no
C4 C5 . 1.392(4) yes
C4 C9 . 1.403(4) yes
C4 N2 . 1.432(3) yes
C5 C6 . 1.386(4) yes
C5 H51 . 0.931 no
C6 C7 . 1.393(4) yes
C6 H61 . 0.939 no
C7 C8 . 1.388(4) yes
C7 H71 . 0.939 no
C8 C9 . 1.384(4) yes
C8 H81 . 0.943 no
C9 N3 . 1.440(3) yes
C10 N3 . 1.366(3) yes
C10 N4 . 1.344(3) yes
C10 P2 . 1.835(3) yes
C11 C12 . 1.350(4) yes
C11 N3 . 1.384(3) yes
C11 H111 . 0.931 no
C12 N4 . 1.380(3) yes
C12 H121 . 0.929 no
C13 N1 . 1.468(4) yes
C13 H132 . 0.958 no
C13 H131 . 0.960 no
C13 H133 . 0.958 no
C14 N4 . 1.473(3) yes
C14 H143 . 0.958 no
C14 H141 . 0.957 no
C14 H142 . 0.945 no
C15 C16 . 1.389(4) yes
C15 C20 . 1.393(4) yes
C15 P1 . 1.815(3) yes
C16 C17 . 1.395(4) yes
C16 H161 . 0.933 no
C17 C18 . 1.382(5) yes
C17 H171 . 0.935 no
C18 C19 . 1.387(5) yes
C18 H181 . 0.936 no
C19 C20 . 1.392(4) yes
C19 H191 . 0.936 no
C20 H201 . 0.933 no
C21 C22 . 1.397(4) yes
C21 C26 . 1.393(4) yes
C21 P1 . 1.812(3) yes
C22 C23 . 1.388(4) yes
C22 H221 . 0.939 no
C23 C24 . 1.383(5) yes
C23 H231 . 0.933 no
C24 C25 . 1.379(5) yes
C24 H241 . 0.931 no
C25 C26 . 1.390(4) yes
C25 H251 . 0.936 no
C26 H261 . 0.939 no
C27 C28 . 1.393(4) yes
C27 C32 . 1.395(4) yes
C27 P2 . 1.808(3) yes
C28 C29 . 1.391(4) yes
C28 H281 . 0.936 no
C29 C30 . 1.389(5) yes
C29 H291 . 0.938 no
C30 C31 . 1.386(5) yes
C30 H301 . 0.933 no
C31 C32 . 1.386(4) yes
C31 H311 . 0.937 no
C32 H321 . 0.933 no
C33 C34 . 1.388(4) yes
C33 C38 . 1.401(4) yes
C33 P2 . 1.809(3) yes
C34 C35 . 1.394(4) yes
C34 H341 . 0.932 no
C35 C36 . 1.382(5) yes
C35 H351 . 0.935 no
C36 C37 . 1.388(5) yes
C36 H361 . 0.936 no
C37 C38 . 1.392(4) yes
C37 H371 . 0.939 no
C38 H381 . 0.935 no
C39 F1 . 1.336(4) yes
C39 F2 . 1.318(4) yes
C39 F3 . 1.341(4) yes
C39 S1 . 1.821(3) yes
C40 F4 . 1.330(4) yes
C40 F5 . 1.338(4) yes
C40 F6 . 1.331(4) yes
C40 S2 . 1.840(3) yes
C41 F7 . 1.330(5) yes
C41 F8 . 1.329(5) yes
C41 F9 . 1.324(6) yes
C41 S3 . 1.827(4) yes
C44 Cl3 . 1.759(4) yes
C44 Cl4 . 1.776(4) yes
C44 H442 . 0.966 no
C44 H441 . 0.983 no
C45 Cl5 . 1.761(4) yes
C45 Cl6 . 1.767(4) yes
C45 H451 . 0.930 no
C45 H452 . 0.930 no
C46 Cl7 . 1.770(7) yes
C46 Cl8 . 1.754(7) yes
C46 H461 . 0.930 no
C46 H462 . 0.930 no
Cl1 C42 . 1.840(8) yes
Cl1 C43 . 1.797(8) yes
Cl2 C42 . 1.698(8) yes
Cl2 C43 . 1.751(8) yes
S1 O1 . 1.451(2) yes
S1 O2 . 1.448(2) yes
S1 O3 . 1.434(2) yes
S2 O4 . 1.442(2) yes
S2 O5 . 1.442(2) yes
S2 O6 . 1.446(2) yes
S3 O7 . 1.442(2) yes
S3 O8 . 1.432(3) yes
S3 O9 . 1.434(2) yes
O1 Ag1 . 2.405(2) yes
O2 Ag1 2_666 2.416(2) yes
Ag1 P1 . 2.4355(7) yes
Ag1 P2 . 2.4082(7) yes
C42 H421 . 0.936 no
C42 H422 . 0.959 no
C43 H431 . 0.919 no
C43 H432 . 0.962 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C2 H21 O7 1_445 164.23(10) 0.930 2.204 3.109(5) yes
C11 H111 O7 1_445 166.99(10) 0.931 2.190 3.104(5) yes
C12 H121 O6 2_555 158.13(9) 0.929 2.317 3.197(5) yes
C13 H132 O5 2_655 120.09(9) 0.958 2.564 3.155(5) yes
C14 H142 O6 . 123.90(9) 0.945 2.571 3.195(5) yes
C16 H161 O3 2_666 127.80(10) 0.933 2.500 3.158(5) yes
C24 H241 O8 . 151.60(11) 0.931 2.514 3.362(5) yes
C28 H281 O1 2_666 136.36(8) 0.936 2.547 3.288(5) yes
C37 H371 O8 1_455 148.57(11) 0.939 2.580 3.417(5) yes
C44 H442 O9 1_455 154.99(13) 0.966 2.259 3.161(5) yes
