#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/43/2104302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104302
loop_
_publ_author_name
'Venter, Gertruida J. S.'
'Roodt, Andreas'
'Meijboom, Reinout'
_publ_section_title
;
 Polymorphism in iodotris(tri-p-tolylphosphine)silver(I)
;
_journal_coeditor_code           BP5016
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              182
_journal_page_last               188
_journal_paper_doi               10.1107/S0108768109001372
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C63 H63 Ag I P3'
_chemical_formula_sum            'C63 H63 Ag I P3'
_chemical_formula_weight         1147.82
_chemical_name_common            Iodotris(tri-p-tolylphosphine)silver(I)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.007(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.745(3)
_cell_length_b                   11.0100(12)
_cell_length_c                   44.797(5)
_cell_measurement_reflns_used    8070
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.16
_cell_volume                     10930(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND 3.0c (Brandenburg & Putz, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            88005
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    1.06
_exptl_absorpt_correction_T_max  0.8403
_exptl_absorpt_correction_T_min  0.7701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.499
_refine_ls_extinction_coef       0.000064(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         13655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0182P)²+18.1054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                12118
_reflns_number_total             13655
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            bp5016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2104302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C237 0.66761(10) 0.56920(18) 0.04637(5) 0.0290(5) Uani d . 1 . .
H H23A 0.6343 0.5691 0.0282 0.044 Uiso calc R 1 . .
H H23B 0.6993 0.6245 0.0431 0.044 Uiso calc R 1 . .
H H23C 0.6527 0.5963 0.0642 0.044 Uiso calc R 1 . .
C C111 0.62321(8) -0.02438(16) 0.16634(4) 0.0165(3) Uani d . 1 . .
C C112 0.56297(8) -0.04001(16) 0.16822(4) 0.0190(4) Uani d . 1 . .
H H112 0.5314 -0.0137 0.1518 0.023 Uiso calc R 1 . .
C C113 0.54914(8) -0.09365(17) 0.19384(4) 0.0216(4) Uani d . 1 . .
H H113 0.5081 -0.1037 0.1948 0.026 Uiso calc R 1 . .
C C114 0.59458(9) -0.13293(17) 0.21820(4) 0.0217(4) Uani d . 1 . .
C C115 0.65424(9) -0.12012(17) 0.21589(4) 0.0224(4) Uani d . 1 . .
H H115 0.6858 -0.1476 0.2322 0.027 Uiso calc R 1 . .
C C116 0.66842(8) -0.06789(16) 0.19024(4) 0.0197(4) Uani d . 1 . .
H H116 0.7094 -0.0617 0.189 0.024 Uiso calc R 1 . .
C C117 0.57973(10) -0.1887(2) 0.24639(5) 0.0322(5) Uani d . 1 . .
H H11A 0.6167 -0.2207 0.2597 0.048 Uiso calc R 1 . .
H H11B 0.5507 -0.2548 0.2403 0.048 Uiso calc R 1 . .
H H11C 0.5622 -0.1266 0.2575 0.048 Uiso calc R 1 . .
C C121 0.63070(8) 0.21322(16) 0.13910(4) 0.0163(3) Uani d . 1 . .
C C122 0.57870(8) 0.25562(17) 0.14757(4) 0.0206(4) Uani d . 1 . .
H H122 0.5493 0.1994 0.1511 0.025 Uiso calc R 1 . .
C C123 0.56978(9) 0.37880(17) 0.15084(4) 0.0222(4) Uani d . 1 . .
H H123 0.534 0.4059 0.1564 0.027 Uiso calc R 1 . .
C C124 0.61211(9) 0.46390(17) 0.14617(4) 0.0228(4) Uani d . 1 . .
C C125 0.66320(9) 0.42218(17) 0.13718(5) 0.0250(4) Uani d . 1 . .
H H125 0.6922 0.4786 0.1334 0.03 Uiso calc R 1 . .
C C126 0.67215(8) 0.29816(17) 0.13369(4) 0.0215(4) Uani d . 1 . .
H H126 0.7073 0.2713 0.1275 0.026 Uiso calc R 1 . .
C C127 0.60125(11) 0.59755(18) 0.15038(6) 0.0350(5) Uani d . 1 . .
H H12A 0.6337 0.6449 0.1449 0.052 Uiso calc R 1 . .
H H12B 0.6005 0.6132 0.1718 0.052 Uiso calc R 1 . .
H H12C 0.5625 0.6212 0.1372 0.052 Uiso calc R 1 . .
C C131 0.58572(8) 0.00920(16) 0.10187(4) 0.0160(3) Uani d . 1 . .
C C132 0.55948(8) 0.09207(17) 0.07940(4) 0.0201(4) Uani d . 1 . .
H H132 0.5711 0.1751 0.0815 0.024 Uiso calc R 1 . .
C C133 0.51620(9) 0.05435(18) 0.05388(4) 0.0241(4) Uani d . 1 . .
H H133 0.4989 0.1123 0.0387 0.029 Uiso calc R 1 . .
C C134 0.49784(9) -0.06593(18) 0.05013(4) 0.0228(4) Uani d . 1 . .
C C135 0.52502(8) -0.14886(17) 0.07238(4) 0.0216(4) Uani d . 1 . .
H H135 0.5135 -0.2319 0.0702 0.026 Uiso calc R 1 . .
C C136 0.56865(8) -0.11290(17) 0.09776(4) 0.0197(4) Uani d . 1 . .
H H136 0.5871 -0.1716 0.1125 0.024 Uiso calc R 1 . .
C C137 0.44945(10) -0.1057(2) 0.02296(5) 0.0337(5) Uani d . 1 . .
H H13A 0.4129 -0.1275 0.0298 0.05 Uiso calc R 1 . .
H H13B 0.4637 -0.1763 0.0133 0.05 Uiso calc R 1 . .
H H13C 0.4404 -0.039 0.0081 0.05 Uiso calc R 1 . .
C C211 0.72216(8) -0.03792(16) 0.04361(4) 0.0168(3) Uani d . 1 . .
C C212 0.73900(9) -0.0439(2) 0.01562(4) 0.0274(4) Uani d . 1 . .
H H212 0.7742 -0.0028 0.013 0.033 Uiso calc R 1 . .
C C213 0.70462(10) -0.1096(2) -0.00847(5) 0.0309(5) Uani d . 1 . .
H H213 0.7169 -0.1135 -0.0273 0.037 Uiso calc R 1 . .
C C214 0.65254(9) -0.16966(17) -0.00559(4) 0.0229(4) Uani d . 1 . .
C C215 0.63480(9) -0.16024(16) 0.02190(4) 0.0206(4) Uani d . 1 . .
H H215 0.5983 -0.1977 0.024 0.025 Uiso calc R 1 . .
C C216 0.66959(8) -0.09674(16) 0.04656(4) 0.0182(4) Uani d . 1 . .
H H216 0.6574 -0.0936 0.0655 0.022 Uiso calc R 1 . .
C C217 0.61775(10) -0.2461(2) -0.03164(5) 0.0326(5) Uani d . 1 . .
H H21A 0.6428 -0.3145 -0.0353 0.049 Uiso calc R 1 . .
H H21B 0.6069 -0.1964 -0.0502 0.049 Uiso calc R 1 . .
H H21C 0.581 -0.2769 -0.0263 0.049 Uiso calc R 1 . .
C C221 0.84132(8) 0.03990(16) 0.07306(4) 0.0171(3) Uani d . 1 . .
C C222 0.86694(8) 0.10446(17) 0.05250(4) 0.0209(4) Uani d . 1 . .
H H222 0.8441 0.1651 0.0399 0.025 Uiso calc R 1 . .
C C223 0.92588(9) 0.08051(18) 0.05036(5) 0.0242(4) Uani d . 1 . .
H H223 0.9425 0.1242 0.0359 0.029 Uiso calc R 1 . .
C C224 0.96111(8) -0.00642(18) 0.06897(5) 0.0241(4) Uani d . 1 . .
C C225 0.93589(8) -0.06809(18) 0.08998(4) 0.0226(4) Uani d . 1 . .
H H225 0.9594 -0.1262 0.1032 0.027 Uiso calc R 1 . .
C C226 0.87666(8) -0.04622(17) 0.09200(4) 0.0196(4) Uani d . 1 . .
H H226 0.86 -0.0902 0.1064 0.024 Uiso calc R 1 . .
C C227 1.02431(9) -0.0334(2) 0.06553(6) 0.0361(5) Uani d . 1 . .
H H22A 1.0451 -0.0839 0.0827 0.054 Uiso calc R 1 . .
H H22B 1.0464 0.043 0.0654 0.054 Uiso calc R 1 . .
H H22C 1.0225 -0.0767 0.0462 0.054 Uiso calc R 1 . .
C C231 0.73882(8) 0.20598(16) 0.06347(4) 0.0155(3) Uani d . 1 . .
C C232 0.68537(9) 0.22710(17) 0.04187(4) 0.0227(4) Uani d . 1 . .
H H232 0.664 0.1609 0.0308 0.027 Uiso calc R 1 . .
C C233 0.66308(9) 0.34438(18) 0.03637(5) 0.0259(4) Uani d . 1 . .
H H233 0.6266 0.3572 0.0215 0.031 Uiso calc R 1 . .
C C234 0.69285(9) 0.44315(17) 0.05202(4) 0.0209(4) Uani d . 1 . .
C C235 0.74671(9) 0.42198(17) 0.07327(4) 0.0231(4) Uani d . 1 . .
H H235 0.7685 0.4885 0.0839 0.028 Uiso calc R 1 . .
C C236 0.76908(8) 0.30518(17) 0.07916(4) 0.0205(4) Uani d . 1 . .
H H236 0.8055 0.2926 0.0941 0.025 Uiso calc R 1 . .
C C311 0.86296(8) 0.22523(16) 0.16040(4) 0.0168(3) Uani d . 1 . .
C C312 0.84113(8) 0.33750(17) 0.16742(4) 0.0203(4) Uani d . 1 . .
H H312 0.8147 0.3416 0.1811 0.024 Uiso calc R 1 . .
C C313 0.85774(8) 0.44403(17) 0.15453(4) 0.0220(4) Uani d . 1 . .
H H313 0.842 0.5195 0.1594 0.026 Uiso calc R 1 . .
C C314 0.89687(8) 0.44216(17) 0.13463(4) 0.0202(4) Uani d . 1 . .
C C315 0.92006(8) 0.32997(18) 0.12861(4) 0.0207(4) Uani d . 1 . .
H H315 0.948 0.3265 0.1157 0.025 Uiso calc R 1 . .
C C316 0.90342(8) 0.22329(17) 0.14093(4) 0.0188(4) Uani d . 1 . .
H H316 0.9196 0.1481 0.1361 0.023 Uiso calc R 1 . .
C C317 0.91164(9) 0.55691(19) 0.11950(5) 0.0278(4) Uani d . 1 . .
H H31A 0.9381 0.5376 0.1056 0.042 Uiso calc R 1 . .
H H31B 0.9321 0.614 0.1352 0.042 Uiso calc R 1 . .
H H31C 0.8743 0.5938 0.1078 0.042 Uiso calc R 1 . .
C C321 0.90193(8) -0.01156(17) 0.18353(4) 0.0181(4) Uani d . 1 . .
C C322 0.95584(8) 0.03913(18) 0.20006(4) 0.0214(4) Uani d . 1 . .
H H322 0.9592 0.1247 0.2027 0.026 Uiso calc R 1 . .
C C323 1.00460(8) -0.03490(19) 0.21263(4) 0.0236(4) Uani d . 1 . .
H H323 1.041 0.0009 0.2237 0.028 Uiso calc R 1 . .
C C324 1.00104(9) -0.16074(19) 0.20931(4) 0.0242(4) Uani d . 1 . .
C C325 0.94749(9) -0.21031(18) 0.19257(4) 0.0240(4) Uani d . 1 . .
H H325 0.9443 -0.2958 0.1899 0.029 Uiso calc R 1 . .
C C326 0.89848(9) -0.13737(17) 0.17970(4) 0.0206(4) Uani d . 1 . .
H H326 0.8624 -0.1733 0.1682 0.025 Uiso calc R 1 . .
C C327 1.05435(10) -0.2404(2) 0.22355(5) 0.0339(5) Uani d . 1 . .
H H32A 1.0894 -0.217 0.2155 0.051 Uiso calc R 1 . .
H H32B 1.0443 -0.3256 0.2185 0.051 Uiso calc R 1 . .
H H32C 1.0638 -0.2301 0.2458 0.051 Uiso calc R 1 . .
C C331 0.80775(8) 0.10081(16) 0.20589(4) 0.0174(3) Uani d . 1 . .
C C332 0.83088(9) 0.03257(18) 0.23210(4) 0.0227(4) Uani d . 1 . .
H H332 0.8644 -0.0195 0.2326 0.027 Uiso calc R 1 . .
C C333 0.80571(10) 0.0395(2) 0.25754(4) 0.0280(4) Uani d . 1 . .
H H333 0.8226 -0.0076 0.2752 0.034 Uiso calc R 1 . .
C C334 0.75640(10) 0.11377(19) 0.25782(5) 0.0279(4) Uani d . 1 . .
C C337 0.72863(12) 0.1200(2) 0.28543(5) 0.0436(6) Uani d . 1 . .
H H33A 0.7415 0.0493 0.2986 0.065 Uiso calc R 1 . .
H H33B 0.6846 0.1202 0.2787 0.065 Uiso calc R 1 . .
H H33C 0.7419 0.1945 0.297 0.065 Uiso calc R 1 . .
C C335 0.73338(9) 0.18190(19) 0.23166(5) 0.0248(4) Uani d . 1 . .
H H336 0.7001 0.2345 0.2314 0.03 Uiso calc R 1 . .
C C336 0.75773(8) 0.17501(17) 0.20600(4) 0.0205(4) Uani d . 1 . .
H H337 0.7403 0.2211 0.1883 0.025 Uiso calc R 1 . .
P P1 0.64570(2) 0.05189(4) 0.134480(10) 0.01517(9) Uani d . 1 . .
P P2 0.76277(2) 0.05256(4) 0.075737(10) 0.01494(9) Uani d . 1 . .
P P3 0.83375(2) 0.07902(4) 0.170325(10) 0.01502(9) Uani d . 1 . .
Ag Ag1 0.749448(6) -0.000654(11) 0.128269(3) 0.01451(4) Uani d . 1 . .
I I1 0.748947(5) -0.258264(10) 0.125807(3) 0.02076(4) Uani d . 1 . .
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 0 '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'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C234 C237 H23A . . 109.5 ?
C234 C237 H23B . . 109.5 ?
H23A C237 H23B . . 109.5 ?
C234 C237 H23C . . 109.5 ?
H23A C237 H23C . . 109.5 ?
H23B C237 H23C . . 109.5 ?
C116 C111 C112 . . 118.33(16) ?
C116 C111 P1 . . 118.10(13) ?
C112 C111 P1 . . 123.57(13) ?
C113 C112 C111 . . 120.54(17) ?
C113 C112 H112 . . 119.7 ?
C111 C112 H112 . . 119.7 ?
C112 C113 C114 . . 120.93(17) ?
C112 C113 H113 . . 119.5 ?
C114 C113 H113 . . 119.5 ?
C115 C114 C113 . . 118.32(17) ?
C115 C114 C117 . . 120.62(18) ?
C113 C114 C117 . . 121.07(18) ?
C116 C115 C114 . . 121.10(17) ?
C116 C115 H115 . . 119.4 ?
C114 C115 H115 . . 119.5 ?
C115 C116 C111 . . 120.72(17) ?
C115 C116 H116 . . 119.6 ?
C111 C116 H116 . . 119.6 ?
C114 C117 H11A . . 109.5 ?
C114 C117 H11B . . 109.5 ?
H11A C117 H11B . . 109.5 ?
C114 C117 H11C . . 109.5 ?
H11A C117 H11C . . 109.5 ?
H11B C117 H11C . . 109.5 ?
C126 C121 C122 . . 118.10(17) ?
C126 C121 P1 . . 118.90(14) ?
C122 C121 P1 . . 123.00(14) ?
C123 C122 C121 . . 120.54(17) ?
C123 C122 H122 . . 119.7 ?
C121 C122 H122 . . 119.7 ?
C122 C123 C124 . . 121.37(18) ?
C122 C123 H123 . . 119.3 ?
C124 C123 H123 . . 119.3 ?
C125 C124 C123 . . 118.19(18) ?
C125 C124 C127 . . 121.90(18) ?
C123 C124 C127 . . 119.90(18) ?
C124 C125 C126 . . 120.55(18) ?
C124 C125 H125 . . 119.7 ?
C126 C125 H125 . . 119.7 ?
C121 C126 C125 . . 121.22(17) ?
C121 C126 H126 . . 119.4 ?
C125 C126 H126 . . 119.4 ?
C124 C127 H12A . . 109.5 ?
C124 C127 H12B . . 109.5 ?
H12A C127 H12B . . 109.5 ?
C124 C127 H12C . . 109.5 ?
H12A C127 H12C . . 109.5 ?
H12B C127 H12C . . 109.5 ?
C132 C131 C136 . . 118.31(16) ?
C132 C131 P1 . . 122.23(14) ?
C136 C131 P1 . . 119.25(13) ?
C131 C132 C133 . . 120.50(17) ?
C131 C132 H132 . . 119.8 ?
C133 C132 H132 . . 119.8 ?
C134 C133 C132 . . 121.42(18) ?
C134 C133 H133 . . 119.3 ?
C132 C133 H133 . . 119.3 ?
C133 C134 C135 . . 117.85(17) ?
C133 C134 C137 . . 121.25(18) ?
C135 C134 C137 . . 120.89(18) ?
C136 C135 C134 . . 121.38(18) ?
C136 C135 H135 . . 119.3 ?
C134 C135 H135 . . 119.3 ?
C135 C136 C131 . . 120.50(17) ?
C135 C136 H136 . . 119.7 ?
C131 C136 H136 . . 119.7 ?
C134 C137 H13A . . 109.5 ?
C134 C137 H13B . . 109.5 ?
H13A C137 H13B . . 109.5 ?
C134 C137 H13C . . 109.5 ?
H13A C137 H13C . . 109.5 ?
H13B C137 H13C . . 109.5 ?
C216 C211 C212 . . 118.66(17) ?
C216 C211 P2 . . 118.24(13) ?
C212 C211 P2 . . 122.95(14) ?
C213 C212 C211 . . 120.30(19) ?
C213 C212 H212 . . 119.8 ?
C211 C212 H212 . . 119.8 ?
C212 C213 C214 . . 121.37(19) ?
C212 C213 H213 . . 119.3 ?
C214 C213 H213 . . 119.3 ?
C215 C214 C213 . . 118.23(18) ?
C215 C214 C217 . . 121.51(19) ?
C213 C214 C217 . . 120.24(18) ?
C214 C215 C216 . . 121.05(18) ?
C214 C215 H215 . . 119.5 ?
C216 C215 H215 . . 119.5 ?
C211 C216 C215 . . 120.33(17) ?
C211 C216 H216 . . 119.8 ?
C215 C216 H216 . . 119.8 ?
C214 C217 H21A . . 109.5 ?
C214 C217 H21B . . 109.5 ?
H21A C217 H21B . . 109.5 ?
C214 C217 H21C . . 109.5 ?
H21A C217 H21C . . 109.5 ?
H21B C217 H21C . . 109.5 ?
C222 C221 C226 . . 118.60(17) ?
C222 C221 P2 . . 124.57(14) ?
C226 C221 P2 . . 116.72(14) ?
C223 C222 C221 . . 120.18(18) ?
C223 C222 H222 . . 119.9 ?
C221 C222 H222 . . 119.9 ?
C222 C223 C224 . . 121.42(18) ?
C222 C223 H223 . . 119.3 ?
C224 C223 H223 . . 119.3 ?
C225 C224 C223 . . 118.13(18) ?
C225 C224 C227 . . 121.50(19) ?
C223 C224 C227 . . 120.35(19) ?
C224 C225 C226 . . 120.95(18) ?
C224 C225 H225 . . 119.5 ?
C226 C225 H225 . . 119.5 ?
C225 C226 C221 . . 120.69(18) ?
C225 C226 H226 . . 119.7 ?
C221 C226 H226 . . 119.7 ?
C224 C227 H22A . . 109.5 ?
C224 C227 H22B . . 109.5 ?
H22A C227 H22B . . 109.5 ?
C224 C227 H22C . . 109.5 ?
H22A C227 H22C . . 109.5 ?
H22B C227 H22C . . 109.5 ?
C232 C231 C236 . . 118.32(16) ?
C232 C231 P2 . . 121.30(14) ?
C236 C231 P2 . . 119.62(13) ?
C233 C232 C231 . . 120.35(18) ?
C233 C232 H232 . . 119.8 ?
C231 C232 H232 . . 119.8 ?
C234 C233 C232 . . 121.52(18) ?
C234 C233 H233 . . 119.2 ?
C232 C233 H233 . . 119.2 ?
C233 C234 C235 . . 118.00(17) ?
C233 C234 C237 . . 121.03(18) ?
C235 C234 C237 . . 120.96(18) ?
C236 C235 C234 . . 120.96(18) ?
C236 C235 H235 . . 119.5 ?
C234 C235 H235 . . 119.5 ?
C235 C236 C231 . . 120.83(17) ?
C235 C236 H236 . . 119.6 ?
C231 C236 H236 . . 119.6 ?
C312 C311 C316 . . 118.06(17) ?
C312 C311 P3 . . 123.82(14) ?
C316 C311 P3 . . 117.48(14) ?
C311 C312 C313 . . 120.52(17) ?
C311 C312 H312 . . 119.7 ?
C313 C312 H312 . . 119.7 ?
C314 C313 C312 . . 121.54(17) ?
C314 C313 H313 . . 119.2 ?
C312 C313 H313 . . 119.2 ?
C315 C314 C313 . . 117.44(17) ?
C315 C314 C317 . . 121.60(17) ?
C313 C314 C317 . . 120.94(18) ?
C316 C315 C314 . . 121.68(17) ?
C316 C315 H315 . . 119.2 ?
C314 C315 H315 . . 119.2 ?
C315 C316 C311 . . 120.70(17) ?
C315 C316 H316 . . 119.7 ?
C311 C316 H316 . . 119.7 ?
C314 C317 H31A . . 109.5 ?
C314 C317 H31B . . 109.5 ?
H31A C317 H31B . . 109.5 ?
C314 C317 H31C . . 109.5 ?
H31A C317 H31C . . 109.5 ?
H31B C317 H31C . . 109.5 ?
C326 C321 C322 . . 118.66(17) ?
C326 C321 P3 . . 118.80(14) ?
C322 C321 P3 . . 122.22(14) ?
C323 C322 C321 . . 120.36(18) ?
C323 C322 H322 . . 119.8 ?
C321 C322 H322 . . 119.8 ?
C322 C323 C324 . . 121.20(18) ?
C322 C323 H323 . . 119.4 ?
C324 C323 H323 . . 119.4 ?
C325 C324 C323 . . 118.06(18) ?
C325 C324 C327 . . 121.37(19) ?
C323 C324 C327 . . 120.57(19) ?
C326 C325 C324 . . 121.38(19) ?
C326 C325 H325 . . 119.3 ?
C324 C325 H325 . . 119.3 ?
C325 C326 C321 . . 120.32(18) ?
C325 C326 H326 . . 119.8 ?
C321 C326 H326 . . 119.8 ?
C324 C327 H32A . . 109.5 ?
C324 C327 H32B . . 109.5 ?
H32A C327 H32B . . 109.5 ?
C324 C327 H32C . . 109.5 ?
H32A C327 H32C . . 109.5 ?
H32B C327 H32C . . 109.5 ?
C332 C331 C336 . . 117.64(17) ?
C332 C331 P3 . . 121.78(14) ?
C336 C331 P3 . . 119.98(14) ?
C333 C332 C331 . . 120.99(19) ?
C333 C332 H332 . . 119.5 ?
C331 C332 H332 . . 119.5 ?
C332 C333 C334 . . 121.51(19) ?
C332 C333 H333 . . 119.2 ?
C334 C333 H333 . . 119.2 ?
C333 C334 C335 . . 117.46(18) ?
C333 C334 C337 . . 121.4(2) ?
C335 C334 C337 . . 121.2(2) ?
C334 C337 H33A . . 109.5 ?
C334 C337 H33B . . 109.5 ?
H33A C337 H33B . . 109.5 ?
C334 C337 H33C . . 109.5 ?
H33A C337 H33C . . 109.5 ?
H33B C337 H33C . . 109.5 ?
C336 C335 C334 . . 121.63(19) ?
C336 C335 H336 . . 119.2 ?
C334 C335 H336 . . 119.2 ?
C335 C336 C331 . . 120.75(18) ?
C335 C336 H337 . . 119.6 ?
C331 C336 H337 . . 119.6 ?
C131 P1 C111 . . 102.55(8) ?
C131 P1 C121 . . 102.49(8) ?
C111 P1 C121 . . 105.43(8) ?
C131 P1 Ag1 . . 113.91(6) ?
C111 P1 Ag1 . . 114.66(6) ?
C121 P1 Ag1 . . 116.18(6) ?
C231 P2 C211 . . 101.81(8) ?
C231 P2 C221 . . 106.38(8) ?
C211 P2 C221 . . 103.67(8) ?
C231 P2 Ag1 . . 114.12(6) ?
C211 P2 Ag1 . . 117.81(6) ?
C221 P2 Ag1 . . 111.78(6) ?
C321 P3 C311 . . 103.31(8) ?
C321 P3 C331 . . 101.89(8) ?
C311 P3 C331 . . 107.51(8) ?
C321 P3 Ag1 . . 119.94(6) ?
C311 P3 Ag1 . . 112.33(6) ?
C331 P3 Ag1 . . 110.75(6) ?
P1 Ag1 P2 . . 111.460(16) ?
P1 Ag1 P3 . . 114.405(17) ?
P2 Ag1 P3 . . 112.781(17) ?
P1 Ag1 I1 . . 103.853(11) ?
P2 Ag1 I1 . . 101.373(12) ?
P3 Ag1 I1 . . 111.844(12) ?
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
C237 C234 . 1.501(3) ?
C237 H23A . 0.98 ?
C237 H23B . 0.98 ?
C237 H23C . 0.98 ?
C111 C116 . 1.392(2) ?
C111 C112 . 1.402(2) ?
C111 P1 . 1.8256(18) ?
C112 C113 . 1.388(3) ?
C112 H112 . 0.95 ?
C113 C114 . 1.392(3) ?
C113 H113 . 0.95 ?
C114 C115 . 1.391(3) ?
C114 C117 . 1.509(3) ?
C115 C116 . 1.386(3) ?
C115 H115 . 0.95 ?
C116 H116 . 0.95 ?
C117 H11A . 0.98 ?
C117 H11B . 0.98 ?
C117 H11C . 0.98 ?
C121 C126 . 1.387(2) ?
C121 C122 . 1.401(2) ?
C121 P1 . 1.8292(18) ?
C122 C123 . 1.384(3) ?
C122 H122 . 0.95 ?
C123 C124 . 1.393(3) ?
C123 H123 . 0.95 ?
C124 C125 . 1.391(3) ?
C124 C127 . 1.511(3) ?
C125 C126 . 1.395(3) ?
C125 H125 . 0.95 ?
C126 H126 . 0.95 ?
C127 H12A . 0.98 ?
C127 H12B . 0.98 ?
C127 H12C . 0.98 ?
C131 C132 . 1.390(2) ?
C131 C136 . 1.400(2) ?
C131 P1 . 1.8218(18) ?
C132 C133 . 1.394(3) ?
C132 H132 . 0.95 ?
C133 C134 . 1.387(3) ?
C133 H133 . 0.95 ?
C134 C135 . 1.390(3) ?
C134 C137 . 1.511(3) ?
C135 C136 . 1.388(3) ?
C135 H135 . 0.95 ?
C136 H136 . 0.95 ?
C137 H13A . 0.98 ?
C137 H13B . 0.98 ?
C137 H13C . 0.98 ?
C211 C216 . 1.392(3) ?
C211 C212 . 1.393(3) ?
C211 P2 . 1.8216(18) ?
C212 C213 . 1.385(3) ?
C212 H212 . 0.95 ?
C213 C214 . 1.388(3) ?
C213 H213 . 0.95 ?
C214 C215 . 1.383(3) ?
C214 C217 . 1.510(3) ?
C215 C216 . 1.393(3) ?
C215 H215 . 0.95 ?
C216 H216 . 0.95 ?
C217 H21A . 0.98 ?
C217 H21B . 0.98 ?
C217 H21C . 0.98 ?
C221 C222 . 1.391(3) ?
C221 C226 . 1.399(3) ?
C221 P2 . 1.8228(18) ?
C222 C223 . 1.390(3) ?
C222 H222 . 0.95 ?
C223 C224 . 1.397(3) ?
C223 H223 . 0.95 ?
C224 C225 . 1.385(3) ?
C224 C227 . 1.509(3) ?
C225 C226 . 1.391(3) ?
C225 H225 . 0.95 ?
C226 H226 . 0.95 ?
C227 H22A . 0.98 ?
C227 H22B . 0.98 ?
C227 H22C . 0.98 ?
C231 C232 . 1.392(3) ?
C231 C236 . 1.394(3) ?
C231 P2 . 1.8214(18) ?
C232 C233 . 1.389(3) ?
C232 H232 . 0.95 ?
C233 C234 . 1.385(3) ?
C233 H233 . 0.95 ?
C234 C235 . 1.392(3) ?
C235 C236 . 1.386(3) ?
C235 H235 . 0.95 ?
C236 H236 . 0.95 ?
C311 C312 . 1.394(3) ?
C311 C316 . 1.403(2) ?
C311 P3 . 1.8340(18) ?
C312 C313 . 1.397(3) ?
C312 H312 . 0.95 ?
C313 C314 . 1.394(3) ?
C313 H313 . 0.95 ?
C314 C315 . 1.393(3) ?
C314 C317 . 1.507(3) ?
C315 C316 . 1.386(3) ?
C315 H315 . 0.95 ?
C316 H316 . 0.95 ?
C317 H31A . 0.98 ?
C317 H31B . 0.98 ?
C317 H31C . 0.98 ?
C321 C326 . 1.396(3) ?
C321 C322 . 1.398(3) ?
C321 P3 . 1.8267(18) ?
C322 C323 . 1.389(3) ?
C322 H322 . 0.95 ?
C323 C324 . 1.394(3) ?
C323 H323 . 0.95 ?
C324 C325 . 1.390(3) ?
C324 C327 . 1.516(3) ?
C325 C326 . 1.389(3) ?
C325 H325 . 0.95 ?
C326 H326 . 0.95 ?
C327 H32A . 0.98 ?
C327 H32B . 0.98 ?
C327 H32C . 0.98 ?
C331 C332 . 1.394(3) ?
C331 C336 . 1.402(3) ?
C331 P3 . 1.8355(18) ?
C332 C333 . 1.388(3) ?
C332 H332 . 0.95 ?
C333 C334 . 1.390(3) ?
C333 H333 . 0.95 ?
C334 C335 . 1.391(3) ?
C334 C337 . 1.512(3) ?
C337 H33A . 0.98 ?
C337 H33B . 0.98 ?
C337 H33C . 0.98 ?
C335 C336 . 1.386(3) ?
C335 H336 . 0.95 ?
C336 H337 . 0.95 ?
P1 Ag1 . 2.5053(5) ?
P2 Ag1 . 2.5087(5) ?
P3 Ag1 . 2.5238(5) ?
Ag1 I1 . 2.8383(4) ?
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_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C326 H326 I1 . 0.95 2.99 3.9335(19) 171.9
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C116 C111 C112 C113 . . . . 2.3(3) ?
P1 C111 C112 C113 . . . . -176.83(15) ?
C111 C112 C113 C114 . . . . 0.1(3) ?
C112 C113 C114 C115 . . . . -1.7(3) ?
C112 C113 C114 C117 . . . . 178.59(19) ?
C113 C114 C115 C116 . . . . 1.0(3) ?
C117 C114 C115 C116 . . . . -179.32(19) ?
C114 C115 C116 C111 . . . . 1.4(3) ?
C112 C111 C116 C115 . . . . -3.0(3) ?
P1 C111 C116 C115 . . . . 176.14(15) ?
C126 C121 C122 C123 . . . . -1.0(3) ?
P1 C121 C122 C123 . . . . 179.75(15) ?
C121 C122 C123 C124 . . . . -0.6(3) ?
C122 C123 C124 C125 . . . . 1.9(3) ?
C122 C123 C124 C127 . . . . -179.15(19) ?
C123 C124 C125 C126 . . . . -1.5(3) ?
C127 C124 C125 C126 . . . . 179.5(2) ?
C122 C121 C126 C125 . . . . 1.3(3) ?
P1 C121 C126 C125 . . . . -179.35(15) ?
C124 C125 C126 C121 . . . . -0.1(3) ?
C136 C131 C132 C133 . . . . 1.6(3) ?
P1 C131 C132 C133 . . . . 176.21(14) ?
C131 C132 C133 C134 . . . . 0.3(3) ?
C132 C133 C134 C135 . . . . -1.4(3) ?
C132 C133 C134 C137 . . . . 177.96(19) ?
C133 C134 C135 C136 . . . . 0.7(3) ?
C137 C134 C135 C136 . . . . -178.68(19) ?
C134 C135 C136 C131 . . . . 1.1(3) ?
C132 C131 C136 C135 . . . . -2.3(3) ?
P1 C131 C136 C135 . . . . -177.08(14) ?
C216 C211 C212 C213 . . . . -1.5(3) ?
P2 C211 C212 C213 . . . . -176.84(17) ?
C211 C212 C213 C214 . . . . 0.7(3) ?
C212 C213 C214 C215 . . . . 1.4(3) ?
C212 C213 C214 C217 . . . . -176.7(2) ?
C213 C214 C215 C216 . . . . -2.8(3) ?
C217 C214 C215 C216 . . . . 175.30(18) ?
C212 C211 C216 C215 . . . . 0.1(3) ?
P2 C211 C216 C215 . . . . 175.67(14) ?
C214 C215 C216 C211 . . . . 2.1(3) ?
C226 C221 C222 C223 . . . . 1.9(3) ?
P2 C221 C222 C223 . . . . -174.24(14) ?
C221 C222 C223 C224 . . . . -1.2(3) ?
C222 C223 C224 C225 . . . . -0.5(3) ?
C222 C223 C224 C227 . . . . 178.14(19) ?
C223 C224 C225 C226 . . . . 1.5(3) ?
C227 C224 C225 C226 . . . . -177.13(19) ?
C224 C225 C226 C221 . . . . -0.8(3) ?
C222 C221 C226 C225 . . . . -0.9(3) ?
P2 C221 C226 C225 . . . . 175.52(14) ?
C236 C231 C232 C233 . . . . -0.2(3) ?
P2 C231 C232 C233 . . . . 169.81(15) ?
C231 C232 C233 C234 . . . . -0.1(3) ?
C232 C233 C234 C235 . . . . 1.0(3) ?
C232 C233 C234 C237 . . . . -178.65(19) ?
C233 C234 C235 C236 . . . . -1.6(3) ?
C237 C234 C235 C236 . . . . 178.02(18) ?
C234 C235 C236 C231 . . . . 1.4(3) ?
C232 C231 C236 C235 . . . . -0.4(3) ?
P2 C231 C236 C235 . . . . -170.61(15) ?
C316 C311 C312 C313 . . . . 2.1(3) ?
P3 C311 C312 C313 . . . . -168.50(14) ?
C311 C312 C313 C314 . . . . -0.7(3) ?
C312 C313 C314 C315 . . . . -1.5(3) ?
C312 C313 C314 C317 . . . . 176.52(18) ?
C313 C314 C315 C316 . . . . 2.3(3) ?
C317 C314 C315 C316 . . . . -175.70(18) ?
C314 C315 C316 C311 . . . . -0.9(3) ?
C312 C311 C316 C315 . . . . -1.3(3) ?
P3 C311 C316 C315 . . . . 169.89(14) ?
C326 C321 C322 C323 . . . . -0.7(3) ?
P3 C321 C322 C323 . . . . 172.75(14) ?
C321 C322 C323 C324 . . . . -0.4(3) ?
C322 C323 C324 C325 . . . . 1.1(3) ?
C322 C323 C324 C327 . . . . -179.13(18) ?
C323 C324 C325 C326 . . . . -0.7(3) ?
C327 C324 C325 C326 . . . . 179.55(18) ?
C324 C325 C326 C321 . . . . -0.4(3) ?
C322 C321 C326 C325 . . . . 1.1(3) ?
P3 C321 C326 C325 . . . . -172.57(14) ?
C336 C331 C332 C333 . . . . -1.0(3) ?
P3 C331 C332 C333 . . . . -172.06(15) ?
C331 C332 C333 C334 . . . . 0.5(3) ?
C332 C333 C334 C335 . . . . -0.5(3) ?
C332 C333 C334 C337 . . . . 179.3(2) ?
C333 C334 C335 C336 . . . . 1.1(3) ?
C337 C334 C335 C336 . . . . -178.68(19) ?
C334 C335 C336 C331 . . . . -1.6(3) ?
C332 C331 C336 C335 . . . . 1.5(3) ?
P3 C331 C336 C335 . . . . 172.80(14) ?
C132 C131 P1 C111 . . . . 136.81(15) ?
C136 C131 P1 C111 . . . . -48.58(16) ?
C132 C131 P1 C121 . . . . 27.64(17) ?
C136 C131 P1 C121 . . . . -157.75(14) ?
C132 C131 P1 Ag1 . . . . -98.69(15) ?
C136 C131 P1 Ag1 . . . . 75.91(15) ?
C116 C111 P1 C131 . . . . 146.23(15) ?
C112 C111 P1 C131 . . . . -34.64(17) ?
C116 C111 P1 C121 . . . . -106.83(15) ?
C112 C111 P1 C121 . . . . 72.29(17) ?
C116 C111 P1 Ag1 . . . . 22.24(16) ?
C112 C111 P1 Ag1 . . . . -158.64(14) ?
C126 C121 P1 C131 . . . . -113.80(15) ?
C122 C121 P1 C131 . . . . 65.46(17) ?
C126 C121 P1 C111 . . . . 139.22(15) ?
C122 C121 P1 C111 . . . . -41.51(17) ?
C126 C121 P1 Ag1 . . . . 11.05(17) ?
C122 C121 P1 Ag1 . . . . -169.68(13) ?
C232 C231 P2 C211 . . . . 22.59(17) ?
C236 C231 P2 C211 . . . . -167.51(15) ?
C232 C231 P2 C221 . . . . 130.84(15) ?
C236 C231 P2 C221 . . . . -59.26(16) ?
C232 C231 P2 Ag1 . . . . -105.43(15) ?
C236 C231 P2 Ag1 . . . . 64.47(15) ?
C216 C211 P2 C231 . . . . -100.58(15) ?
C212 C211 P2 C231 . . . . 74.82(18) ?
C216 C211 P2 C221 . . . . 149.09(14) ?
C212 C211 P2 C221 . . . . -35.51(18) ?
C216 C211 P2 Ag1 . . . . 25.04(16) ?
C212 C211 P2 Ag1 . . . . -159.56(14) ?
C222 C221 P2 C231 . . . . -28.79(18) ?
C226 C221 P2 C231 . . . . 154.99(14) ?
C222 C221 P2 C211 . . . . 78.14(17) ?
C226 C221 P2 C211 . . . . -98.08(15) ?
C222 C221 P2 Ag1 . . . . -153.96(14) ?
C226 C221 P2 Ag1 . . . . 29.82(15) ?
C326 C321 P3 C311 . . . . -150.71(15) ?
C322 C321 P3 C311 . . . . 35.87(17) ?
C326 C321 P3 C331 . . . . 97.83(15) ?
C322 C321 P3 C331 . . . . -75.58(17) ?
C326 C321 P3 Ag1 . . . . -24.79(17) ?
C322 C321 P3 Ag1 . . . . 161.80(13) ?
C312 C311 P3 C321 . . . . -138.15(16) ?
C316 C311 P3 C321 . . . . 51.19(15) ?
C312 C311 P3 C331 . . . . -30.89(18) ?
C316 C311 P3 C331 . . . . 158.45(14) ?
C312 C311 P3 Ag1 . . . . 91.19(15) ?
C316 C311 P3 Ag1 . . . . -79.46(14) ?
C332 C331 P3 C321 . . . . -13.82(17) ?
C336 C331 P3 C321 . . . . 175.28(15) ?
C332 C331 P3 C311 . . . . -122.07(16) ?
C336 C331 P3 C311 . . . . 67.03(16) ?
C332 C331 P3 Ag1 . . . . 114.87(15) ?
C336 C331 P3 Ag1 . . . . -56.02(16) ?
C131 P1 Ag1 P2 . . . . 43.85(6) ?
C111 P1 Ag1 P2 . . . . 161.57(6) ?
C121 P1 Ag1 P2 . . . . -74.94(7) ?
C131 P1 Ag1 P3 . . . . 173.29(6) ?
C111 P1 Ag1 P3 . . . . -68.99(7) ?
C121 P1 Ag1 P3 . . . . 54.50(7) ?
C131 P1 Ag1 I1 . . . . -64.52(6) ?
C111 P1 Ag1 I1 . . . . 53.20(6) ?
C121 P1 Ag1 I1 . . . . 176.69(6) ?
C231 P2 Ag1 P1 . . . . 49.17(7) ?
C211 P2 Ag1 P1 . . . . -70.16(7) ?
C221 P2 Ag1 P1 . . . . 169.94(6) ?
C231 P2 Ag1 P3 . . . . -81.12(7) ?
C211 P2 Ag1 P3 . . . . 159.56(7) ?
C221 P2 Ag1 P3 . . . . 39.65(6) ?
C231 P2 Ag1 I1 . . . . 159.14(6) ?
C211 P2 Ag1 I1 . . . . 39.81(7) ?
C221 P2 Ag1 I1 . . . . -80.09(6) ?
C321 P3 Ag1 P1 . . . . 143.72(7) ?
C311 P3 Ag1 P1 . . . . -94.69(6) ?
C331 P3 Ag1 P1 . . . . 25.53(7) ?
C321 P3 Ag1 P2 . . . . -87.50(7) ?
C311 P3 Ag1 P2 . . . . 34.08(7) ?
C331 P3 Ag1 P2 . . . . 154.31(6) ?
C321 P3 Ag1 I1 . . . . 26.00(7) ?
C311 P3 Ag1 I1 . . . . 147.59(6) ?
C331 P3 Ag1 I1 . . . . -92.19(6) ?
