#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/38/2223834.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_2223834
loop_
_publ_author_name
'Omondi, Bernard'
'Meijboom, Reinout'
_publ_section_title
;
 Bis(dicyclohexylphenylphosphine)iodidosilver(I) pyridine monosolvate
;
_journal_coeditor_code           HG2571
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1344
_journal_paper_doi               10.1107/S1600536809040732
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ag I (C18 H27 P)2], C5 H5 N'
_chemical_formula_moiety         'C36 H54 Ag I P2, C5 H5 N'
_chemical_formula_sum            'C41 H59 Ag I N P2'
_chemical_formula_weight         862.13
_chemical_name_systematic
;
Bis(dicyclohexylphenylphosphine)iodidosilver(I) pyridine monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 128.131(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.696(4)
_cell_length_b                   11.874(2)
_cell_length_c                   23.641(8)
_cell_measurement_reflns_used    27740
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.38
_cell_volume                     4128(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27061
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.8141
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.588
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         10220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0275P)²+0.9189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                6255
_reflns_number_total             10220
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2571.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223834
_cod_database_fobs_code          2223834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
I I 0.790785(18) 0.204293(18) 0.615050(14) 0.05957(8) Uani d . 1 . .
Ag Ag 0.744504(16) 0.379062(18) 0.664695(13) 0.03984(7) Uani d . 1 . .
P P1 0.85008(5) 0.53299(6) 0.69227(4) 0.03805(19) Uani d . 1 . .
P P2 0.63620(6) 0.35663(6) 0.68953(5) 0.03993(19) Uani d . 1 . .
C C11 0.9128(2) 0.5133(3) 0.65564(16) 0.0422(8) Uani d . 1 . .
H H11 0.941 0.4388 0.6722 0.051 Uiso calc R 1 . .
C C12 0.8498(2) 0.5074(3) 0.57406(18) 0.0578(10) Uani d . 1 . .
H H12A 0.8043 0.4497 0.5582 0.069 Uiso calc R 1 . .
H H12B 0.8187 0.5789 0.5545 0.069 Uiso calc R 1 . .
C C13 0.9017(3) 0.4810(3) 0.5454(2) 0.0721(12) Uani d . 1 . .
H H13A 0.8604 0.485 0.4933 0.086 Uiso calc R 1 . .
H H13B 0.9251 0.4047 0.5589 0.086 Uiso calc R 1 . .
C C14 0.9798(3) 0.5618(4) 0.5742(2) 0.0878(14) Uani d . 1 . .
H H14A 1.0146 0.5377 0.5585 0.105 Uiso calc R 1 . .
H H14B 0.9558 0.6362 0.5546 0.105 Uiso calc R 1 . .
C C15 1.0410(3) 0.5679(4) 0.6541(2) 0.0831(14) Uani d . 1 . .
H H15A 1.0867 0.6254 0.6699 0.1 Uiso calc R 1 . .
H H15B 1.0722 0.4964 0.6736 0.1 Uiso calc R 1 . .
C C16 0.9900(2) 0.5947(3) 0.68342(19) 0.0585(10) Uani d . 1 . .
H H16A 1.0317 0.5914 0.7355 0.07 Uiso calc R 1 . .
H H16B 0.966 0.6707 0.6696 0.07 Uiso calc R 1 . .
C C21 0.9404(2) 0.5455(3) 0.78958(16) 0.0440(8) Uani d . 1 . .
H H21 0.9831 0.604 0.7981 0.053 Uiso calc R 1 . .
C C22 0.9919(2) 0.4344(3) 0.81973(18) 0.0557(9) Uani d . 1 . .
H H22A 0.9501 0.3756 0.811 0.067 Uiso calc R 1 . .
H H22B 1.0161 0.4139 0.7948 0.067 Uiso calc R 1 . .
C C23 1.0696(3) 0.4419(3) 0.90018(19) 0.0693(11) Uani d . 1 . .
H H23A 1.1148 0.495 0.9087 0.083 Uiso calc R 1 . .
H H23B 1.0984 0.3688 0.9179 0.083 Uiso calc R 1 . .
C C24 1.0341(3) 0.4802(4) 0.9408(2) 0.0859(14) Uani d . 1 . .
H H24A 0.9953 0.4221 0.9376 0.103 Uiso calc R 1 . .
H H24B 1.085 0.4912 0.9911 0.103 Uiso calc R 1 . .
C C25 0.9813(3) 0.5880(4) 0.9101(2) 0.0898(15) Uani d . 1 . .
H H25A 1.0218 0.6479 0.9179 0.108 Uiso calc R 1 . .
H H25B 0.9572 0.6081 0.9352 0.108 Uiso calc R 1 . .
C C26 0.9030(3) 0.5781(3) 0.8298(2) 0.0656(11) Uani d . 1 . .
H H26A 0.8711 0.6494 0.8117 0.079 Uiso calc R 1 . .
H H26B 0.8604 0.5213 0.8218 0.079 Uiso calc R 1 . .
C C31 0.7997(2) 0.6729(3) 0.66097(18) 0.0446(8) Uani d . 1 . .
C C32 0.8443(3) 0.7733(3) 0.69474(19) 0.0554(9) Uani d . 1 . .
H H32 0.9036 0.7718 0.7374 0.066 Uiso calc R 1 . .
C C33 0.8012(3) 0.8755(3) 0.6654(2) 0.0654(10) Uani d . 1 . .
H H33 0.8297 0.9418 0.6904 0.079 Uiso calc R 1 . .
C C34 0.7164(3) 0.8799(3) 0.5992(2) 0.0753(12) Uani d . 1 . .
H H34 0.6902 0.9488 0.5774 0.09 Uiso calc R 1 . .
C C35 0.6714(3) 0.7822(3) 0.5662(2) 0.0788(13) Uani d . 1 . .
H H35 0.6123 0.7846 0.5234 0.095 Uiso calc R 1 . .
C C36 0.7129(2) 0.6792(3) 0.59573(19) 0.0587(10) Uani d . 1 . .
H H36 0.6821 0.6133 0.5715 0.07 Uiso calc R 1 . .
C C41 0.5531(2) 0.4716(3) 0.65743(17) 0.0446(8) Uani d . 1 . .
H H41 0.5143 0.4543 0.671 0.054 Uiso calc R 1 . .
C C42 0.6003(3) 0.5839(3) 0.6913(2) 0.0652(10) Uani d . 1 . .
H H42A 0.6434 0.5988 0.6822 0.078 Uiso calc R 1 . .
H H42B 0.6336 0.5801 0.7429 0.078 Uiso calc R 1 . .
C C43 0.5308(3) 0.6802(3) 0.6603(3) 0.0932(16) Uani d . 1 . .
H H43A 0.4921 0.6695 0.6742 0.112 Uiso calc R 1 . .
H H43B 0.5628 0.7511 0.6805 0.112 Uiso calc R 1 . .
C C44 0.4724(3) 0.6859(3) 0.5792(3) 0.0831(14) Uani d . 1 . .
H H44A 0.4279 0.7456 0.5616 0.1 Uiso calc R 1 . .
H H44B 0.5102 0.7034 0.5652 0.1 Uiso calc R 1 . .
C C45 0.4247(3) 0.5765(3) 0.5463(2) 0.0729(11) Uani d . 1 . .
H H45A 0.3899 0.5806 0.4945 0.088 Uiso calc R 1 . .
H H45B 0.3828 0.5623 0.5566 0.088 Uiso calc R 1 . .
C C46 0.4936(2) 0.4795(3) 0.57595(18) 0.0608(10) Uani d . 1 . .
H H46A 0.461 0.4091 0.5552 0.073 Uiso calc R 1 . .
H H46B 0.5318 0.4906 0.5617 0.073 Uiso calc R 1 . .
C C51 0.6979(2) 0.3516(3) 0.78730(17) 0.0451(8) Uani d . 1 . .
H H51 0.7319 0.4225 0.806 0.054 Uiso calc R 1 . .
C C52 0.7693(3) 0.2594(3) 0.8213(2) 0.0632(10) Uani d . 1 . .
H H52A 0.7394 0.1868 0.8036 0.076 Uiso calc R 1 . .
H H52B 0.8075 0.2689 0.8069 0.076 Uiso calc R 1 . .
C C53 0.8281(3) 0.2603(4) 0.9023(2) 0.0795(13) Uani d . 1 . .
H H53A 0.8655 0.3276 0.9204 0.095 Uiso calc R 1 . .
H H53B 0.8684 0.1956 0.9211 0.095 Uiso calc R 1 . .
C C54 0.7727(3) 0.2574(4) 0.9294(2) 0.0846(14) Uani d . 1 . .
H H54A 0.7424 0.1851 0.9178 0.102 Uiso calc R 1 . .
H H54B 0.813 0.2657 0.9813 0.102 Uiso calc R 1 . .
C C55 0.7031(3) 0.3500(4) 0.8961(2) 0.0829(14) Uani d . 1 . .
H H55A 0.7339 0.4222 0.9125 0.099 Uiso calc R 1 . .
H H55B 0.6661 0.3432 0.9118 0.099 Uiso calc R 1 . .
C C56 0.6422(3) 0.3460(3) 0.8145(2) 0.0665(11) Uani d . 1 . .
H H56A 0.6 0.4088 0.795 0.08 Uiso calc R 1 . .
H H56B 0.607 0.2769 0.7978 0.08 Uiso calc R 1 . .
C C61 0.5671(2) 0.2287(3) 0.65462(18) 0.0480(8) Uani d . 1 . .
C C62 0.5892(3) 0.1435(3) 0.6281(2) 0.0729(12) Uani d . 1 . .
H H62 0.6385 0.1526 0.6281 0.087 Uiso calc R 1 . .
C C63 0.5392(3) 0.0449(3) 0.6015(3) 0.0965(16) Uani d . 1 . .
H H63 0.5555 -0.0116 0.5841 0.116 Uiso calc R 1 . .
C C64 0.4664(3) 0.0301(4) 0.6007(3) 0.1010(16) Uani d . 1 . .
H H64 0.4328 -0.0362 0.5828 0.121 Uiso calc R 1 . .
C C65 0.4429(3) 0.1126(3) 0.6262(3) 0.0871(14) Uani d . 1 . .
H H65 0.3928 0.1027 0.6252 0.104 Uiso calc R 1 . .
C C66 0.4930(3) 0.2117(3) 0.6537(2) 0.0650(11) Uani d . 1 . .
H H66 0.4767 0.2671 0.6716 0.078 Uiso calc R 1 . .
N N 0.6575(6) 0.5980(8) 0.3528(6) 0.164(3) Uani d . 1 . .
C C71 0.7217(8) 0.6745(10) 0.3969(5) 0.160(4) Uani d . 1 . .
H H71 0.7232 0.7045 0.434 0.192 Uiso calc R 1 . .
C C72 0.7839(7) 0.7092(7) 0.3891(6) 0.185(4) Uani d . 1 . .
H H72 0.8238 0.7678 0.4168 0.222 Uiso calc R 1 . .
C C73 0.7862(8) 0.6571(9) 0.3407(8) 0.191(5) Uani d . 1 . .
H H73 0.8311 0.6758 0.3366 0.229 Uiso calc R 1 . .
C C74 0.7275(8) 0.5813(8) 0.2994(6) 0.170(4) Uani d . 1 . .
H H74 0.7296 0.5454 0.2655 0.204 Uiso calc R 1 . .
C C75 0.6646(6) 0.5551(6) 0.3055(6) 0.163(3) Uani d . 1 . .
H H75 0.6216 0.5018 0.2737 0.196 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 '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'
Ag Ag -0.897 1.102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.474 1.812 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.102 0.094 '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
P2 Ag P1 . . 131.59(3) y
P2 Ag I . . 122.75(2) y
P1 Ag I . . 105.00(2) y
C31 P1 C21 . . 106.21(15) ?
C31 P1 C11 . . 103.99(14) ?
C21 P1 C11 . . 103.79(14) ?
C31 P1 Ag . . 116.06(11) ?
C21 P1 Ag . . 111.01(10) ?
C11 P1 Ag . . 114.67(10) ?
C61 P2 C51 . . 105.10(15) ?
C61 P2 C41 . . 104.42(15) ?
C51 P2 C41 . . 104.89(14) ?
C61 P2 Ag . . 116.17(11) ?
C51 P2 Ag . . 109.57(11) ?
C41 P2 Ag . . 115.63(10) ?
C16 C11 C12 . . 111.4(3) ?
C16 C11 P1 . . 115.3(2) ?
C12 C11 P1 . . 112.5(2) ?
C16 C11 H11 . . 105.6 ?
C12 C11 H11 . . 105.6 ?
P1 C11 H11 . . 105.6 ?
C13 C12 C11 . . 111.6(3) ?
C13 C12 H12A . . 109.3 ?
C11 C12 H12A . . 109.3 ?
C13 C12 H12B . . 109.3 ?
C11 C12 H12B . . 109.3 ?
H12A C12 H12B . . 108 ?
C12 C13 C14 . . 111.9(3) ?
C12 C13 H13A . . 109.2 ?
C14 C13 H13A . . 109.2 ?
C12 C13 H13B . . 109.2 ?
C14 C13 H13B . . 109.2 ?
H13A C13 H13B . . 107.9 ?
C15 C14 C13 . . 112.0(3) ?
C15 C14 H14A . . 109.2 ?
C13 C14 H14A . . 109.2 ?
C15 C14 H14B . . 109.2 ?
C13 C14 H14B . . 109.2 ?
H14A C14 H14B . . 107.9 ?
C14 C15 C16 . . 112.4(4) ?
C14 C15 H15A . . 109.1 ?
C16 C15 H15A . . 109.1 ?
C14 C15 H15B . . 109.1 ?
C16 C15 H15B . . 109.1 ?
H15A C15 H15B . . 107.8 ?
C11 C16 C15 . . 111.6(3) ?
C11 C16 H16A . . 109.3 ?
C15 C16 H16A . . 109.3 ?
C11 C16 H16B . . 109.3 ?
C15 C16 H16B . . 109.3 ?
H16A C16 H16B . . 108 ?
C22 C21 C26 . . 109.0(3) ?
C22 C21 P1 . . 110.0(2) ?
C26 C21 P1 . . 112.2(2) ?
C22 C21 H21 . . 108.5 ?
C26 C21 H21 . . 108.5 ?
P1 C21 H21 . . 108.5 ?
C23 C22 C21 . . 111.9(3) ?
C23 C22 H22A . . 109.2 ?
C21 C22 H22A . . 109.2 ?
C23 C22 H22B . . 109.2 ?
C21 C22 H22B . . 109.2 ?
H22A C22 H22B . . 107.9 ?
C22 C23 C24 . . 110.5(3) ?
C22 C23 H23A . . 109.5 ?
C24 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
C24 C23 H23B . . 109.5 ?
H23A C23 H23B . . 108.1 ?
C25 C24 C23 . . 111.1(3) ?
C25 C24 H24A . . 109.4 ?
C23 C24 H24A . . 109.4 ?
C25 C24 H24B . . 109.4 ?
C23 C24 H24B . . 109.4 ?
H24A C24 H24B . . 108 ?
C24 C25 C26 . . 112.0(4) ?
C24 C25 H25A . . 109.2 ?
C26 C25 H25A . . 109.2 ?
C24 C25 H25B . . 109.2 ?
C26 C25 H25B . . 109.2 ?
H25A C25 H25B . . 107.9 ?
C25 C26 C21 . . 109.7(3) ?
C25 C26 H26A . . 109.7 ?
C21 C26 H26A . . 109.7 ?
C25 C26 H26B . . 109.7 ?
C21 C26 H26B . . 109.7 ?
H26A C26 H26B . . 108.2 ?
C36 C31 C32 . . 117.8(3) ?
C36 C31 P1 . . 117.2(2) ?
C32 C31 P1 . . 124.9(3) ?
C33 C32 C31 . . 120.5(4) ?
C33 C32 H32 . . 119.7 ?
C31 C32 H32 . . 119.7 ?
C34 C33 C32 . . 120.5(3) ?
C34 C33 H33 . . 119.7 ?
C32 C33 H33 . . 119.7 ?
C35 C34 C33 . . 119.3(4) ?
C35 C34 H34 . . 120.4 ?
C33 C34 H34 . . 120.4 ?
C34 C35 C36 . . 120.6(4) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C35 C36 C31 . . 121.0(3) ?
C35 C36 H36 . . 119.5 ?
C31 C36 H36 . . 119.5 ?
C46 C41 C42 . . 110.2(3) ?
C46 C41 P2 . . 109.8(2) ?
C42 C41 P2 . . 111.4(2) ?
C46 C41 H41 . . 108.5 ?
C42 C41 H41 . . 108.5 ?
P2 C41 H41 . . 108.5 ?
C41 C42 C43 . . 110.9(3) ?
C41 C42 H42A . . 109.5 ?
C43 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
C43 C42 H42B . . 109.5 ?
H42A C42 H42B . . 108 ?
C44 C43 C42 . . 112.0(3) ?
C44 C43 H43A . . 109.2 ?
C42 C43 H43A . . 109.2 ?
C44 C43 H43B . . 109.2 ?
C42 C43 H43B . . 109.2 ?
H43A C43 H43B . . 107.9 ?
C45 C44 C43 . . 110.7(3) ?
C45 C44 H44A . . 109.5 ?
C43 C44 H44A . . 109.5 ?
C45 C44 H44B . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 108.1 ?
C44 C45 C46 . . 110.6(3) ?
C44 C45 H45A . . 109.5 ?
C46 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
C46 C45 H45B . . 109.5 ?
H45A C45 H45B . . 108.1 ?
C41 C46 C45 . . 112.1(3) ?
C41 C46 H46A . . 109.2 ?
C45 C46 H46A . . 109.2 ?
C41 C46 H46B . . 109.2 ?
C45 C46 H46B . . 109.2 ?
H46A C46 H46B . . 107.9 ?
C52 C51 C56 . . 110.6(3) ?
C52 C51 P2 . . 110.7(2) ?
C56 C51 P2 . . 118.0(2) ?
C52 C51 H51 . . 105.5 ?
C56 C51 H51 . . 105.5 ?
P2 C51 H51 . . 105.5 ?
C53 C52 C51 . . 112.4(3) ?
C53 C52 H52A . . 109.1 ?
C51 C52 H52A . . 109.1 ?
C53 C52 H52B . . 109.1 ?
C51 C52 H52B . . 109.1 ?
H52A C52 H52B . . 107.9 ?
C52 C53 C54 . . 112.5(4) ?
C52 C53 H53A . . 109.1 ?
C54 C53 H53A . . 109.1 ?
C52 C53 H53B . . 109.1 ?
C54 C53 H53B . . 109.1 ?
H53A C53 H53B . . 107.8 ?
C55 C54 C53 . . 110.9(3) ?
C55 C54 H54A . . 109.5 ?
C53 C54 H54A . . 109.5 ?
C55 C54 H54B . . 109.5 ?
C53 C54 H54B . . 109.5 ?
H54A C54 H54B . . 108 ?
C54 C55 C56 . . 111.8(3) ?
C54 C55 H55A . . 109.2 ?
C56 C55 H55A . . 109.2 ?
C54 C55 H55B . . 109.2 ?
C56 C55 H55B . . 109.2 ?
H55A C55 H55B . . 107.9 ?
C55 C56 C51 . . 111.2(3) ?
C55 C56 H56A . . 109.4 ?
C51 C56 H56A . . 109.4 ?
C55 C56 H56B . . 109.4 ?
C51 C56 H56B . . 109.4 ?
H56A C56 H56B . . 108 ?
C62 C61 C66 . . 117.5(3) ?
C62 C61 P2 . . 119.2(3) ?
C66 C61 P2 . . 123.2(3) ?
C63 C62 C61 . . 121.3(4) ?
C63 C62 H62 . . 119.4 ?
C61 C62 H62 . . 119.4 ?
C64 C63 C62 . . 120.3(4) ?
C64 C63 H63 . . 119.9 ?
C62 C63 H63 . . 119.9 ?
C65 C64 C63 . . 119.7(4) ?
C65 C64 H64 . . 120.1 ?
C63 C64 H64 . . 120.1 ?
C64 C65 C66 . . 120.7(4) ?
C64 C65 H65 . . 119.7 ?
C66 C65 H65 . . 119.7 ?
C61 C66 C65 . . 120.5(4) ?
C61 C66 H66 . . 119.8 ?
C65 C66 H66 . . 119.8 ?
C75 N C71 . . 114.5(8) ?
N C71 C72 . . 122.1(9) ?
N C71 H71 . . 119 ?
C72 C71 H71 . . 119 ?
C73 C72 C71 . . 117.8(10) ?
C73 C72 H72 . . 121.1 ?
C71 C72 H72 . . 121.1 ?
C74 C73 C72 . . 121.1(10) ?
C74 C73 H73 . . 119.4 ?
C72 C73 H73 . . 119.4 ?
C73 C74 C75 . . 119.3(10) ?
C73 C74 H74 . . 120.4 ?
C75 C74 H74 . . 120.4 ?
C74 C75 N . . 125.0(9) ?
C74 C75 H75 . . 117.5 ?
N C75 H75 . . 117.5 ?
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
I Ag . 2.7725(5) y
Ag P2 . 2.4462(9) y
Ag P1 . 2.4643(9) y
P1 C31 . 1.825(3) ?
P1 C21 . 1.835(3) ?
P1 C11 . 1.852(3) ?
P2 C61 . 1.828(3) ?
P2 C51 . 1.839(3) ?
P2 C41 . 1.843(3) ?
C11 C16 . 1.509(4) ?
C11 C12 . 1.519(4) ?
C11 H11 . 0.98 ?
C12 C13 . 1.518(5) ?
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
C13 C14 . 1.514(5) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C14 C15 . 1.487(5) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 C16 . 1.520(5) ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C21 C22 . 1.526(4) ?
C21 C26 . 1.537(4) ?
C21 H21 . 0.98 ?
C22 C23 . 1.525(5) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C23 C24 . 1.534(5) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 C25 . 1.501(6) ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C25 C26 . 1.526(5) ?
C25 H25A . 0.97 ?
C25 H25B . 0.97 ?
C26 H26A . 0.97 ?
C26 H26B . 0.97 ?
C31 C36 . 1.389(5) ?
C31 C32 . 1.390(4) ?
C32 C33 . 1.383(5) ?
C32 H32 . 0.93 ?
C33 C34 . 1.379(5) ?
C33 H33 . 0.93 ?
C34 C35 . 1.361(5) ?
C34 H34 . 0.93 ?
C35 C36 . 1.383(5) ?
C35 H35 . 0.93 ?
C36 H36 . 0.93 ?
C41 C46 . 1.520(4) ?
C41 C42 . 1.525(4) ?
C41 H41 . 0.98 ?
C42 C43 . 1.534(5) ?
C42 H42A . 0.97 ?
C42 H42B . 0.97 ?
C43 C44 . 1.511(6) ?
C43 H43A . 0.97 ?
C43 H43B . 0.97 ?
C44 C45 . 1.494(5) ?
C44 H44A . 0.97 ?
C44 H44B . 0.97 ?
C45 C46 . 1.536(5) ?
C45 H45A . 0.97 ?
C45 H45B . 0.97 ?
C46 H46A . 0.97 ?
C46 H46B . 0.97 ?
C51 C52 . 1.517(4) ?
C51 C56 . 1.528(4) ?
C51 H51 . 0.98 ?
C52 C53 . 1.509(5) ?
C52 H52A . 0.97 ?
C52 H52B . 0.97 ?
C53 C54 . 1.518(5) ?
C53 H53A . 0.97 ?
C53 H53B . 0.97 ?
C54 C55 . 1.502(5) ?
C54 H54A . 0.97 ?
C54 H54B . 0.97 ?
C55 C56 . 1.518(5) ?
C55 H55A . 0.97 ?
C55 H55B . 0.97 ?
C56 H56A . 0.97 ?
C56 H56B . 0.97 ?
C61 C62 . 1.380(5) ?
C61 C66 . 1.387(4) ?
C62 C63 . 1.383(5) ?
C62 H62 . 0.93 ?
C63 C64 . 1.362(6) ?
C63 H63 . 0.93 ?
C64 C65 . 1.356(6) ?
C64 H64 . 0.93 ?
C65 C66 . 1.391(5) ?
C65 H65 . 0.93 ?
C66 H66 . 0.93 ?
N C75 . 1.307(10) ?
N C71 . 1.345(10) ?
C71 C72 . 1.349(11) ?
C71 H71 . 0.93 ?
C72 C73 . 1.324(11) ?
C72 H72 . 0.93 ?
C73 C74 . 1.283(11) ?
C73 H73 . 0.93 ?
C74 C75 . 1.307(10) ?
C74 H74 . 0.93 ?
C75 H75 . 0.93 ?
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
C66 H66 N 3_666 0.93 2.72 3.538(4) 147
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
P2 Ag P1 C31 . . . . -54.39(13) ?
I Ag P1 C31 . . . . 134.97(12) ?
P2 Ag P1 C21 . . . . 67.00(12) ?
I Ag P1 C21 . . . . -103.64(11) ?
P2 Ag P1 C11 . . . . -175.78(11) ?
I Ag P1 C11 . . . . 13.58(12) ?
P1 Ag P2 C61 . . . . 177.17(12) ?
I Ag P2 C61 . . . . -13.59(13) ?
P1 Ag P2 C51 . . . . -63.97(12) ?
I Ag P2 C51 . . . . 105.26(11) ?
P1 Ag P2 C41 . . . . 54.26(12) ?
I Ag P2 C41 . . . . -136.51(11) ?
C31 P1 C11 C16 . . . . 63.3(3) ?
C21 P1 C11 C16 . . . . -47.6(3) ?
Ag P1 C11 C16 . . . . -168.9(2) ?
C31 P1 C11 C12 . . . . -65.9(3) ?
C21 P1 C11 C12 . . . . -176.8(2) ?
Ag P1 C11 C12 . . . . 61.9(2) ?
C16 C11 C12 C13 . . . . 53.9(4) ?
P1 C11 C12 C13 . . . . -175.0(2) ?
C11 C12 C13 C14 . . . . -53.5(5) ?
C12 C13 C14 C15 . . . . 53.4(5) ?
C13 C14 C15 C16 . . . . -53.6(5) ?
C12 C11 C16 C15 . . . . -53.8(4) ?
P1 C11 C16 C15 . . . . 176.5(3) ?
C14 C15 C16 C11 . . . . 54.1(5) ?
C31 P1 C21 C22 . . . . -175.3(2) ?
C11 P1 C21 C22 . . . . -66.0(2) ?
Ag P1 C21 C22 . . . . 57.7(2) ?
C31 P1 C21 C26 . . . . 63.2(3) ?
C11 P1 C21 C26 . . . . 172.5(2) ?
Ag P1 C21 C26 . . . . -63.8(3) ?
C26 C21 C22 C23 . . . . -58.3(4) ?
P1 C21 C22 C23 . . . . 178.2(2) ?
C21 C22 C23 C24 . . . . 56.0(4) ?
C22 C23 C24 C25 . . . . -53.9(5) ?
C23 C24 C25 C26 . . . . 56.1(5) ?
C24 C25 C26 C21 . . . . -58.5(5) ?
C22 C21 C26 C25 . . . . 58.4(4) ?
P1 C21 C26 C25 . . . . -179.6(3) ?
C21 P1 C31 C36 . . . . -159.5(3) ?
C11 P1 C31 C36 . . . . 91.4(3) ?
Ag P1 C31 C36 . . . . -35.5(3) ?
C21 P1 C31 C32 . . . . 25.6(3) ?
C11 P1 C31 C32 . . . . -83.5(3) ?
Ag P1 C31 C32 . . . . 149.5(3) ?
C36 C31 C32 C33 . . . . 2.8(5) ?
P1 C31 C32 C33 . . . . 177.7(3) ?
C31 C32 C33 C34 . . . . -5.4(6) ?
C32 C33 C34 C35 . . . . 6.5(6) ?
C33 C34 C35 C36 . . . . -5.0(7) ?
C34 C35 C36 C31 . . . . 2.5(7) ?
C32 C31 C36 C35 . . . . -1.4(6) ?
P1 C31 C36 C35 . . . . -176.7(3) ?
C61 P2 C41 C46 . . . . -66.3(3) ?
C51 P2 C41 C46 . . . . -176.6(2) ?
Ag P2 C41 C46 . . . . 62.6(2) ?
C61 P2 C41 C42 . . . . 171.3(3) ?
C51 P2 C41 C42 . . . . 61.1(3) ?
Ag P2 C41 C42 . . . . -59.7(3) ?
C46 C41 C42 C43 . . . . 54.0(4) ?
P2 C41 C42 C43 . . . . 176.1(3) ?
C41 C42 C43 C44 . . . . -55.5(5) ?
C42 C43 C44 C45 . . . . 56.8(5) ?
C43 C44 C45 C46 . . . . -56.5(5) ?
C42 C41 C46 C45 . . . . -55.2(4) ?
P2 C41 C46 C45 . . . . -178.2(3) ?
C44 C45 C46 C41 . . . . 56.8(5) ?
C61 P2 C51 C52 . . . . 70.1(3) ?
C41 P2 C51 C52 . . . . 179.9(2) ?
Ag P2 C51 C52 . . . . -55.4(3) ?
C61 P2 C51 C56 . . . . -58.7(3) ?
C41 P2 C51 C56 . . . . 51.1(3) ?
Ag P2 C51 C56 . . . . 175.8(2) ?
C56 C51 C52 C53 . . . . -53.4(4) ?
P2 C51 C52 C53 . . . . 174.0(3) ?
C51 C52 C53 C54 . . . . 53.2(5) ?
C52 C53 C54 C55 . . . . -53.4(6) ?
C53 C54 C55 C56 . . . . 55.2(5) ?
C54 C55 C56 C51 . . . . -56.6(5) ?
C52 C51 C56 C55 . . . . 54.9(4) ?
P2 C51 C56 C55 . . . . -176.3(3) ?
C51 P2 C61 C62 . . . . -110.0(3) ?
C41 P2 C61 C62 . . . . 139.9(3) ?
Ag P2 C61 C62 . . . . 11.3(3) ?
C51 P2 C61 C66 . . . . 69.5(3) ?
C41 P2 C61 C66 . . . . -40.6(3) ?
Ag P2 C61 C66 . . . . -169.2(3) ?
C66 C61 C62 C63 . . . . 0.0(6) ?
P2 C61 C62 C63 . . . . 179.6(4) ?
C61 C62 C63 C64 . . . . 0.3(8) ?
C62 C63 C64 C65 . . . . -0.1(8) ?
C63 C64 C65 C66 . . . . -0.6(8) ?
C62 C61 C66 C65 . . . . -0.7(6) ?
P2 C61 C66 C65 . . . . 179.8(3) ?
C64 C65 C66 C61 . . . . 0.9(7) ?
C75 N C71 C72 . . . . 4.4(13) ?
N C71 C72 C73 . . . . -6.7(15) ?
C71 C72 C73 C74 . . . . 4.5(17) ?
C72 C73 C74 C75 . . . . -0.2(17) ?
C73 C74 C75 N . . . . -2.3(16) ?
C71 N C75 C74 . . . . 0.1(14) ?
