# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1529848'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_formula_sum            'C42 H48 Ag Br P2'
_chemical_formula_weight         802.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
'-x, -y, z+1/2'

_cell_length_a                   20.3555(14)
_cell_length_b                   9.5582(6)
_cell_length_c                   19.5813(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3809.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    16980
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      32.61

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   
; 
    Higashi, T. (1999). Program for Absorption Correction. 
    Rigaku Corporation, Tokyo, Japan. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18741
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         30.03
_reflns_number_total             9221
_reflns_number_gt                8372
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(4)
_refine_ls_number_reflns         9221
_refine_ls_number_parameters     415
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0412
_refine_ls_wR_factor_gt          0.0395
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.217362(6) 0.166370(13) 0.355180(8) 0.01257(3) Uani 1 1 d . . .
Br1 Br 0.196376(11) 0.421126(19) 0.365080(12) 0.02128(5) Uani 1 1 d . . .
P1 P 0.24341(3) -0.02062(6) 0.27330(3) 0.01082(10) Uani 1 1 d . . .
P2 P 0.21394(3) -0.03396(6) 0.43812(3) 0.00987(10) Uani 1 1 d . . .
C1 C 0.30163(10) -0.0038(2) 0.20258(10) 0.0125(4) Uani 1 1 d . . .
C2 C 0.36304(10) 0.0587(2) 0.21411(11) 0.0132(4) Uani 1 1 d . . .
C3 C 0.40438(11) 0.0803(2) 0.15761(11) 0.0190(5) Uani 1 1 d . . .
H3 H 0.4462 0.1224 0.1643 0.023 Uiso 1 1 calc R . .
C4 C 0.38549(11) 0.0414(2) 0.09244(11) 0.0227(5) Uani 1 1 d . . .
H4 H 0.4140 0.0583 0.0549 0.027 Uiso 1 1 calc R . .
C5 C 0.32506(12) -0.0222(2) 0.08157(11) 0.0214(5) Uani 1 1 d . . .
H5 H 0.3123 -0.0501 0.0369 0.026 Uiso 1 1 calc R . .
C6 C 0.28363(10) -0.0445(2) 0.13635(10) 0.0156(4) Uani 1 1 d . . .
H6 H 0.2423 -0.0880 0.1291 0.019 Uiso 1 1 calc R . .
C7 C 0.16742(10) -0.0979(2) 0.23960(10) 0.0131(4) Uani 1 1 d . . .
C8 C 0.12247(10) -0.0146(2) 0.20301(10) 0.0152(4) Uani 1 1 d . . .
C9 C 0.06147(11) -0.0742(3) 0.18714(11) 0.0216(5) Uani 1 1 d . . .
H9 H 0.0304 -0.0201 0.1623 0.026 Uiso 1 1 calc R . .
C10 C 0.04486(11) -0.2086(2) 0.20625(12) 0.0236(5) Uani 1 1 d . . .
H10 H 0.0028 -0.2454 0.1951 0.028 Uiso 1 1 calc R . .
C11 C 0.09003(12) -0.2900(2) 0.24198(11) 0.0197(5) Uani 1 1 d . . .
H11 H 0.0792 -0.3827 0.2554 0.024 Uiso 1 1 calc R . .
C12 C 0.15092(11) -0.2342(2) 0.25773(10) 0.0161(4) Uani 1 1 d . . .
H12 H 0.1821 -0.2901 0.2814 0.019 Uiso 1 1 calc R . .
C13 C 0.27918(11) -0.1589(2) 0.32648(12) 0.0111(4) Uani 1 1 d . . .
C14 C 0.32155(11) -0.2577(2) 0.29706(12) 0.0163(5) Uani 1 1 d . . .
H14 H 0.3300 -0.2546 0.2494 0.020 Uiso 1 1 calc R . .
C15 C 0.35120(11) -0.3599(2) 0.33675(11) 0.0183(5) Uani 1 1 d . . .
H15 H 0.3805 -0.4252 0.3165 0.022 Uiso 1 1 calc R . .
C16 C 0.33808(11) -0.3665(2) 0.40584(12) 0.0182(5) Uani 1 1 d . . .
H16 H 0.3579 -0.4372 0.4330 0.022 Uiso 1 1 calc R . .
C17 C 0.29610(10) -0.2703(2) 0.43556(12) 0.0154(4) Uani 1 1 d . . .
H17 H 0.2874 -0.2758 0.4831 0.018 Uiso 1 1 calc R . .
C18 C 0.26641(11) -0.1653(2) 0.39694(11) 0.0094(4) Uani 1 1 d . . .
C19 C 0.23897(10) -0.0362(2) 0.52826(10) 0.0129(4) Uani 1 1 d . . .
C20 C 0.29386(10) 0.0391(2) 0.54954(11) 0.0149(4) Uani 1 1 d . . .
C21 C 0.30666(11) 0.0457(3) 0.62003(11) 0.0213(5) Uani 1 1 d . . .
H21 H 0.3431 0.0990 0.6356 0.026 Uiso 1 1 calc R . .
C22 C 0.26815(12) -0.0224(2) 0.66703(11) 0.0239(5) Uani 1 1 d . . .
H22 H 0.2778 -0.0157 0.7144 0.029 Uiso 1 1 calc R . .
C23 C 0.21498(12) -0.1013(3) 0.64496(11) 0.0231(5) Uani 1 1 d . . .
H23 H 0.1890 -0.1515 0.6769 0.028 Uiso 1 1 calc R . .
C24 C 0.20016(11) -0.1063(2) 0.57610(11) 0.0174(5) Uani 1 1 d . . .
H24 H 0.1631 -0.1582 0.5611 0.021 Uiso 1 1 calc R . .
C25 C 0.13236(9) -0.1126(2) 0.43977(10) 0.0111(4) Uani 1 1 d . . .
C26 C 0.07763(10) -0.0299(2) 0.45757(11) 0.0154(4) Uani 1 1 d . . .
C27 C 0.01567(11) -0.0930(2) 0.45531(12) 0.0218(5) Uani 1 1 d . . .
H27 H -0.0219 -0.0389 0.4667 0.026 Uiso 1 1 calc R . .
C28 C 0.00741(11) -0.2320(2) 0.43689(12) 0.0225(5) Uani 1 1 d . . .
H28 H -0.0354 -0.2715 0.4352 0.027 Uiso 1 1 calc R . .
C29 C 0.06142(11) -0.3128(2) 0.42110(11) 0.0193(5) Uani 1 1 d . . .
H29 H 0.0561 -0.4083 0.4089 0.023 Uiso 1 1 calc R . .
C30 C 0.12347(11) -0.2536(2) 0.42320(10) 0.0134(4) Uani 1 1 d . . .
H30 H 0.1607 -0.3099 0.4132 0.016 Uiso 1 1 calc R . .
C31 C 0.38672(10) 0.1006(2) 0.28499(10) 0.0155(4) Uani 1 1 d . . .
H31 H 0.3532 0.0668 0.3185 0.019 Uiso 1 1 calc R . .
C32 C 0.39155(11) 0.2606(2) 0.29316(12) 0.0213(5) Uani 1 1 d . . .
H32A H 0.4176 0.2995 0.2556 0.026 Uiso 1 1 calc R . .
H32B H 0.4128 0.2828 0.3367 0.026 Uiso 1 1 calc R . .
H32C H 0.3474 0.3013 0.2923 0.026 Uiso 1 1 calc R . .
C33 C 0.45183(11) 0.0298(2) 0.30316(12) 0.0231(5) Uani 1 1 d . . .
H33A H 0.4634 0.0517 0.3506 0.028 Uiso 1 1 calc R . .
H33B H 0.4864 0.0641 0.2727 0.028 Uiso 1 1 calc R . .
H33C H 0.4474 -0.0717 0.2979 0.028 Uiso 1 1 calc R . .
C34 C 0.13638(11) 0.1344(2) 0.18105(11) 0.0162(4) Uani 1 1 d . . .
H34 H 0.1821 0.1581 0.1958 0.019 Uiso 1 1 calc R . .
C35 C 0.08969(11) 0.2389(2) 0.21480(12) 0.0241(5) Uani 1 1 d . . .
H35A H 0.0447 0.2208 0.1994 0.029 Uiso 1 1 calc R . .
H35B H 0.1024 0.3343 0.2021 0.029 Uiso 1 1 calc R . .
H35C H 0.0920 0.2285 0.2645 0.029 Uiso 1 1 calc R . .
C36 C 0.13303(12) 0.1506(2) 0.10269(11) 0.0252(5) Uani 1 1 d . . .
H36A H 0.1494 0.2433 0.0897 0.030 Uiso 1 1 calc R . .
H36B H 0.0874 0.1405 0.0875 0.030 Uiso 1 1 calc R . .
H36C H 0.1601 0.0784 0.0811 0.030 Uiso 1 1 calc R . .
C37 C 0.34180(11) 0.1087(2) 0.50072(12) 0.0188(5) Uani 1 1 d . . .
H37 H 0.3269 0.0879 0.4531 0.023 Uiso 1 1 calc R . .
C38 C 0.34281(12) 0.2691(2) 0.50938(13) 0.0257(6) Uani 1 1 d . . .
H38A H 0.2985 0.3063 0.5024 0.031 Uiso 1 1 calc R . .
H38B H 0.3727 0.3103 0.4757 0.031 Uiso 1 1 calc R . .
H38C H 0.3579 0.2926 0.5555 0.031 Uiso 1 1 calc R . .
C39 C 0.41048(12) 0.0482(2) 0.50912(14) 0.0310(6) Uani 1 1 d . . .
H39A H 0.4094 -0.0526 0.4999 0.037 Uiso 1 1 calc R . .
H39B H 0.4258 0.0643 0.5559 0.037 Uiso 1 1 calc R . .
H39C H 0.4405 0.0938 0.4769 0.037 Uiso 1 1 calc R . .
C40 C 0.08309(11) 0.1216(2) 0.47866(12) 0.0194(5) Uani 1 1 d . . .
H40 H 0.1307 0.1476 0.4779 0.023 Uiso 1 1 calc R . .
C41 C 0.04700(12) 0.2173(2) 0.42822(14) 0.0302(6) Uani 1 1 d . . .
H41A H 0.0533 0.3152 0.4417 0.036 Uiso 1 1 calc R . .
H41B H 0.0000 0.1950 0.4286 0.036 Uiso 1 1 calc R . .
H41C H 0.0646 0.2029 0.3822 0.036 Uiso 1 1 calc R . .
C42 C 0.05770(13) 0.1448(3) 0.55125(13) 0.0304(6) Uani 1 1 d . . .
H42A H 0.0108 0.1221 0.5532 0.036 Uiso 1 1 calc R . .
H42B H 0.0642 0.2429 0.5642 0.036 Uiso 1 1 calc R . .
H42C H 0.0818 0.0843 0.5829 0.036 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 P1 2.4589(6) . ?
Ag1 Br1 2.4798(3) . ?
Ag1 P2 2.5118(6) . ?
P1 C1 1.830(2) . ?
P1 C13 1.833(2) . ?
P1 C7 1.837(2) . ?
P2 C25 1.823(2) . ?
P2 C18 1.835(2) . ?
P2 C19 1.837(2) . ?
C1 C6 1.403(3) . ?
C1 C2 1.404(3) . ?
C2 C3 1.405(3) . ?
C2 C31 1.523(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.391(3) . ?
C7 C8 1.409(3) . ?
C8 C9 1.401(3) . ?
C8 C34 1.515(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.403(3) . ?
C13 C18 1.405(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C19 C20 1.393(3) . ?
C19 C24 1.396(3) . ?
C20 C21 1.406(3) . ?
C20 C37 1.520(3) . ?
C21 C22 1.373(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.398(3) . ?
C25 C26 1.410(3) . ?
C26 C27 1.399(3) . ?
C26 C40 1.509(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.530(3) . ?
C31 C32 1.541(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.529(3) . ?
C34 C36 1.544(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.522(3) . ?
C37 C38 1.542(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.529(3) . ?
C40 C41 1.534(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
P1 Ag1 Br1 143.309(16) . . ?
P1 Ag1 P2 82.732(17) . . ?
Br1 Ag1 P2 133.886(15) . . ?
C1 P1 C13 103.65(10) . . ?
C1 P1 C7 107.99(9) . . ?
C13 P1 C7 104.39(10) . . ?
C1 P1 Ag1 124.70(7) . . ?
C13 P1 Ag1 103.84(8) . . ?
C7 P1 Ag1 110.18(7) . . ?
C25 P2 C18 104.83(10) . . ?
C25 P2 C19 103.34(9) . . ?
C18 P2 C19 104.64(10) . . ?
C25 P2 Ag1 110.55(7) . . ?
C18 P2 Ag1 102.78(7) . . ?
C19 P2 Ag1 128.50(7) . . ?
C6 C1 C2 119.95(19) . . ?
C6 C1 P1 120.41(16) . . ?
C2 C1 P1 119.50(16) . . ?
C1 C2 C3 118.0(2) . . ?
C1 C2 C31 122.70(19) . . ?
C3 C2 C31 119.31(19) . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 120.14(19) . . ?
C12 C7 P1 119.22(16) . . ?
C8 C7 P1 120.16(16) . . ?
C9 C8 C7 117.3(2) . . ?
C9 C8 C34 119.0(2) . . ?
C7 C8 C34 123.67(19) . . ?
C10 C9 C8 122.4(2) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 119.2(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C7 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C14 C13 C18 119.2(2) . . ?
C14 C13 P1 119.75(18) . . ?
C18 C13 P1 121.05(19) . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 118.9(2) . . ?
C17 C18 P2 120.42(17) . . ?
C13 C18 P2 120.61(19) . . ?
C20 C19 C24 120.06(19) . . ?
C20 C19 P2 120.24(16) . . ?
C24 C19 P2 119.56(16) . . ?
C19 C20 C21 117.7(2) . . ?
C19 C20 C37 123.59(19) . . ?
C21 C20 C37 118.61(19) . . ?
C22 C21 C20 122.0(2) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 119.71(18) . . ?
C30 C25 P2 120.75(15) . . ?
C26 C25 P2 119.54(16) . . ?
C27 C26 C25 117.6(2) . . ?
C27 C26 C40 119.24(19) . . ?
C25 C26 C40 123.17(19) . . ?
C28 C27 C26 122.0(2) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.5(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 121.2(2) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C2 C31 C33 111.70(17) . . ?
C2 C31 C32 112.07(17) . . ?
C33 C31 C32 111.07(17) . . ?
C2 C31 H31 107.2 . . ?
C33 C31 H31 107.2 . . ?
C32 C31 H31 107.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C8 C34 C35 112.04(18) . . ?
C8 C34 C36 111.62(18) . . ?
C35 C34 C36 109.66(18) . . ?
C8 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C37 C39 110.8(2) . . ?
C20 C37 C38 112.00(18) . . ?
C39 C37 C38 110.73(19) . . ?
C20 C37 H37 107.7 . . ?
C39 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 C42 111.64(18) . . ?
C26 C40 C41 111.1(2) . . ?
C42 C40 C41 110.49(19) . . ?
C26 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
Br1 Ag1 P1 C1 40.78(9) . . . . ?
P2 Ag1 P1 C1 -142.42(8) . . . . ?
Br1 Ag1 P1 C13 158.56(7) . . . . ?
P2 Ag1 P1 C13 -24.63(7) . . . . ?
Br1 Ag1 P1 C7 -90.13(8) . . . . ?
P2 Ag1 P1 C7 86.67(7) . . . . ?
P1 Ag1 P2 C25 -87.08(7) . . . . ?
Br1 Ag1 P2 C25 90.27(7) . . . . ?
P1 Ag1 P2 C18 24.35(7) . . . . ?
Br1 Ag1 P2 C18 -158.30(7) . . . . ?
P1 Ag1 P2 C19 145.11(9) . . . . ?
Br1 Ag1 P2 C19 -37.53(9) . . . . ?
C13 P1 C1 C6 111.69(18) . . . . ?
C7 P1 C1 C6 1.3(2) . . . . ?
Ag1 P1 C1 C6 -130.43(16) . . . . ?
C13 P1 C1 C2 -72.49(19) . . . . ?
C7 P1 C1 C2 177.16(17) . . . . ?
Ag1 P1 C1 C2 45.4(2) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
P1 C1 C2 C3 -174.91(16) . . . . ?
C6 C1 C2 C31 -177.75(19) . . . . ?
P1 C1 C2 C31 6.4(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C31 C2 C3 C4 178.7(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
P1 C1 C6 C5 174.83(18) . . . . ?
C1 P1 C7 C12 109.78(17) . . . . ?
C13 P1 C7 C12 -0.06(19) . . . . ?
Ag1 P1 C7 C12 -111.01(16) . . . . ?
C1 P1 C7 C8 -78.14(18) . . . . ?
C13 P1 C7 C8 172.01(16) . . . . ?
Ag1 P1 C7 C8 61.07(17) . . . . ?
C12 C7 C8 C9 0.9(3) . . . . ?
P1 C7 C8 C9 -171.13(16) . . . . ?
C12 C7 C8 C34 -179.83(19) . . . . ?
P1 C7 C8 C34 8.2(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C34 C8 C9 C10 -179.1(2) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C7 1.1(3) . . . . ?
C8 C7 C12 C11 -1.6(3) . . . . ?
P1 C7 C12 C11 170.52(17) . . . . ?
C1 P1 C13 C14 -24.6(2) . . . . ?
C7 P1 C13 C14 88.36(19) . . . . ?
Ag1 P1 C13 C14 -156.16(16) . . . . ?
C1 P1 C13 C18 153.47(19) . . . . ?
C7 P1 C13 C18 -93.5(2) . . . . ?
Ag1 P1 C13 C18 21.9(2) . . . . ?
C18 C13 C14 C15 -0.7(3) . . . . ?
P1 C13 C14 C15 177.46(17) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C16 C17 C18 P2 -177.16(17) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
P1 C13 C18 C17 -178.35(15) . . . . ?
C14 C13 C18 P2 177.54(16) . . . . ?
P1 C13 C18 P2 -0.6(3) . . . . ?
C25 P2 C18 C17 -87.18(19) . . . . ?
C19 P2 C18 C17 21.2(2) . . . . ?
Ag1 P2 C18 C17 157.20(16) . . . . ?
C25 P2 C18 C13 95.1(2) . . . . ?
C19 P2 C18 C13 -156.52(19) . . . . ?
Ag1 P2 C18 C13 -20.6(2) . . . . ?
C25 P2 C19 C20 -168.00(17) . . . . ?
C18 P2 C19 C20 82.50(19) . . . . ?
Ag1 P2 C19 C20 -37.5(2) . . . . ?
C25 P2 C19 C24 7.8(2) . . . . ?
C18 P2 C19 C24 -101.74(18) . . . . ?
Ag1 P2 C19 C24 138.26(15) . . . . ?
C24 C19 C20 C21 -2.4(3) . . . . ?
P2 C19 C20 C21 173.37(17) . . . . ?
C24 C19 C20 C37 175.0(2) . . . . ?
P2 C19 C20 C37 -9.3(3) . . . . ?
C19 C20 C21 C22 1.9(4) . . . . ?
C37 C20 C21 C22 -175.5(2) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C24 -2.2(4) . . . . ?
C22 C23 C24 C19 1.7(4) . . . . ?
C20 C19 C24 C23 0.6(3) . . . . ?
P2 C19 C24 C23 -175.18(18) . . . . ?
C18 P2 C25 C30 10.44(19) . . . . ?
C19 P2 C25 C30 -98.91(18) . . . . ?
Ag1 P2 C25 C30 120.54(16) . . . . ?
C18 P2 C25 C26 -169.16(16) . . . . ?
C19 P2 C25 C26 81.48(18) . . . . ?
Ag1 P2 C25 C26 -59.06(17) . . . . ?
C30 C25 C26 C27 -2.3(3) . . . . ?
P2 C25 C26 C27 177.30(16) . . . . ?
C30 C25 C26 C40 177.66(19) . . . . ?
P2 C25 C26 C40 -2.7(3) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C40 C26 C27 C28 -179.5(2) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 C25 -1.3(3) . . . . ?
C26 C25 C30 C29 2.7(3) . . . . ?
P2 C25 C30 C29 -176.86(16) . . . . ?
C1 C2 C31 C33 122.6(2) . . . . ?
C3 C2 C31 C33 -56.1(3) . . . . ?
C1 C2 C31 C32 -112.1(2) . . . . ?
C3 C2 C31 C32 69.3(2) . . . . ?
C9 C8 C34 C35 62.7(3) . . . . ?
C7 C8 C34 C35 -116.6(2) . . . . ?
C9 C8 C34 C36 -60.7(3) . . . . ?
C7 C8 C34 C36 120.0(2) . . . . ?
C19 C20 C37 C39 -118.9(2) . . . . ?
C21 C20 C37 C39 58.5(3) . . . . ?
C19 C20 C37 C38 116.9(2) . . . . ?
C21 C20 C37 C38 -65.7(3) . . . . ?
C27 C26 C40 C42 61.0(3) . . . . ?
C25 C26 C40 C42 -119.0(2) . . . . ?
C27 C26 C40 C41 -62.8(3) . . . . ?
C25 C26 C40 C41 117.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1529846'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H64 Ag2 Br2 P4'
_chemical_formula_weight         1380.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6283(14)
_cell_length_b                   14.8803(15)
_cell_length_c                   16.1037(17)
_cell_angle_alpha                102.969(2)
_cell_angle_beta                 95.6740(10)
_cell_angle_gamma                107.632(2)
_cell_volume                     2983.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    12434
_cell_measurement_theta_min      1.59
_cell_measurement_theta_max      32.59

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    2.144
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_process_details   
; 
    Higashi, T. (1999). Program for Absorption Correction. 
    Rigaku Corporation, Tokyo, Japan. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            80385
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         31.00
_reflns_number_total             18806
_reflns_number_gt                16782
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0566P)²+5.9704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18806
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_restrained_S_all      0.880
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.567942(11) 0.126062(10) -0.019311(10) 0.01550(4) Uani 1 1 d . . .
Ag2 Ag 1.010172(12) 0.094340(11) 0.439515(10) 0.01789(4) Uani 1 1 d . . .
Br1 Br 0.433476(17) -0.048267(14) -0.116378(13) 0.01861(5) Uani 1 1 d . . .
Br2 Br 1.094088(17) 0.093306(15) 0.603181(13) 0.02029(5) Uani 1 1 d . . .
P1 P 0.72257(4) 0.22714(4) -0.07236(3) 0.01280(9) Uani 1 1 d . . .
P2 P 0.52783(4) 0.28443(3) 0.00382(3) 0.01118(8) Uani 1 1 d . . .
P3 P 1.13940(4) 0.18199(4) 0.35834(3) 0.01478(9) Uani 1 1 d . . .
P4 P 0.95429(4) 0.24266(4) 0.45398(3) 0.01511(9) Uani 1 1 d . . .
C1 C 0.85598(15) 0.22323(14) -0.05604(13) 0.0139(3) Uani 1 1 d . . .
C2 C 0.90294(16) 0.22390(15) 0.02630(14) 0.0173(4) Uani 1 1 d . . .
C3 C 1.00433(16) 0.21912(16) 0.03640(15) 0.0211(4) Uani 1 1 d . . .
H3 H 1.0374 0.2207 0.0917 0.025 Uiso 1 1 calc R . .
C4 C 1.05779(17) 0.21215(16) -0.03269(16) 0.0223(4) Uani 1 1 d . . .
H4 H 1.1266 0.2092 -0.0242 0.027 Uiso 1 1 calc R . .
C5 C 1.01080(17) 0.20957(16) -0.11375(16) 0.0206(4) Uani 1 1 d . . .
H5 H 1.0466 0.2036 -0.1613 0.025 Uiso 1 1 calc R . .
C6 C 0.91045(16) 0.21585(15) -0.12517(14) 0.0177(4) Uani 1 1 d . . .
H6 H 0.8786 0.2151 -0.1807 0.021 Uiso 1 1 calc R . .
C7 C 0.69530(16) 0.22973(17) -0.18592(14) 0.0195(4) Uani 1 1 d . . .
C8 C 0.65986(18) 0.14268(18) -0.25213(15) 0.0227(4) Uani 1 1 d . . .
C9 C 0.6316(2) 0.1451(2) -0.33781(17) 0.0307(5) Uani 1 1 d . . .
H9 H 0.6050 0.0858 -0.3828 0.037 Uiso 1 1 calc R . .
C10 C 0.6421(2) 0.2327(2) -0.35709(18) 0.0335(6) Uani 1 1 d . . .
H10 H 0.6236 0.2331 -0.4154 0.040 Uiso 1 1 calc R . .
C11 C 0.6789(2) 0.3194(2) -0.29335(19) 0.0336(6) Uani 1 1 d . . .
H11 H 0.6860 0.3794 -0.3075 0.040 Uiso 1 1 calc R . .
C12 C 0.7056(2) 0.31887(19) -0.20787(17) 0.0266(5) Uani 1 1 d . . .
H12 H 0.7311 0.3789 -0.1637 0.032 Uiso 1 1 calc R . .
C13 C 0.73997(15) 0.35398(14) -0.01511(13) 0.0139(3) Uani 1 1 d . . .
C14 C 0.83699(16) 0.42802(16) -0.00239(16) 0.0216(4) Uani 1 1 d . . .
H14 H 0.8949 0.4114 -0.0207 0.026 Uiso 1 1 calc R . .
C15 C 0.85006(16) 0.52521(15) 0.03649(16) 0.0212(4) Uani 1 1 d . . .
H15 H 0.9165 0.5744 0.0450 0.025 Uiso 1 1 calc R . .
C16 C 0.76541(16) 0.55001(15) 0.06279(14) 0.0171(4) Uani 1 1 d . . .
H16 H 0.7733 0.6165 0.0884 0.021 Uiso 1 1 calc R . .
C17 C 0.66915(15) 0.47734(14) 0.05158(13) 0.0143(3) Uani 1 1 d . . .
H17 H 0.6118 0.4947 0.0704 0.017 Uiso 1 1 calc R . .
C18 C 0.65492(14) 0.37886(13) 0.01308(12) 0.0118(3) Uani 1 1 d . . .
C19 C 0.47808(15) 0.33906(14) 0.09688(13) 0.0143(3) Uani 1 1 d . . .
C20 C 0.52712(17) 0.34938(15) 0.18139(13) 0.0180(4) Uani 1 1 d . . .
C21 C 0.4852(2) 0.38760(16) 0.25109(15) 0.0247(5) Uani 1 1 d . . .
H21 H 0.5180 0.3956 0.3084 0.030 Uiso 1 1 calc R . .
C22 C 0.3966(2) 0.41424(17) 0.23864(16) 0.0274(5) Uani 1 1 d . . .
H22 H 0.3692 0.4398 0.2871 0.033 Uiso 1 1 calc R . .
C23 C 0.34815(19) 0.40341(17) 0.15547(17) 0.0252(5) Uani 1 1 d . . .
H23 H 0.2873 0.4211 0.1466 0.030 Uiso 1 1 calc R . .
C24 C 0.38933(16) 0.36633(15) 0.08487(14) 0.0187(4) Uani 1 1 d . . .
H24 H 0.3566 0.3595 0.0278 0.022 Uiso 1 1 calc R . .
C25 C 0.44695(14) 0.29019(14) -0.09106(12) 0.0134(3) Uani 1 1 d . . .
C26 C 0.34717(15) 0.21806(15) -0.12289(13) 0.0162(3) Uani 1 1 d . . .
C27 C 0.28901(16) 0.21846(16) -0.19935(14) 0.0202(4) Uani 1 1 d . . .
H27 H 0.2220 0.1699 -0.2214 0.024 Uiso 1 1 calc R . .
C28 C 0.32640(18) 0.28755(18) -0.24360(14) 0.0231(4) Uani 1 1 d . . .
H28 H 0.2856 0.2861 -0.2955 0.028 Uiso 1 1 calc R . .
C29 C 0.42422(18) 0.35920(17) -0.21168(14) 0.0208(4) Uani 1 1 d . . .
H29 H 0.4501 0.4074 -0.2414 0.025 Uiso 1 1 calc R . .
C30 C 0.48397(16) 0.36002(15) -0.13613(13) 0.0163(3) Uani 1 1 d . . .
H30 H 0.5510 0.4088 -0.1148 0.020 Uiso 1 1 calc R . .
C31 C 0.84766(19) 0.2301(2) 0.10315(15) 0.0264(5) Uani 1 1 d . . .
H31A H 0.8884 0.2891 0.1492 0.032 Uiso 1 1 calc R . .
H31B H 0.8407 0.1722 0.1245 0.032 Uiso 1 1 calc R . .
H31C H 0.7780 0.2330 0.0856 0.032 Uiso 1 1 calc R . .
C32 C 0.6553(2) 0.04676(18) -0.23440(16) 0.0292(5) Uani 1 1 d . . .
H32A H 0.6090 0.0334 -0.1925 0.035 Uiso 1 1 calc R . .
H32B H 0.7257 0.0500 -0.2106 0.035 Uiso 1 1 calc R . .
H32C H 0.6282 -0.0057 -0.2885 0.035 Uiso 1 1 calc R . .
C33 C 0.62257(18) 0.32052(16) 0.19818(14) 0.0221(4) Uani 1 1 d . . .
H33A H 0.6072 0.2698 0.2293 0.027 Uiso 1 1 calc R . .
H33B H 0.6807 0.3779 0.2333 0.027 Uiso 1 1 calc R . .
H33C H 0.6419 0.2952 0.1429 0.027 Uiso 1 1 calc R . .
C34 C 0.30228(16) 0.14210(16) -0.07670(15) 0.0210(4) Uani 1 1 d . . .
H34A H 0.2883 0.0767 -0.1152 0.025 Uiso 1 1 calc R . .
H34B H 0.2369 0.1482 -0.0600 0.025 Uiso 1 1 calc R . .
H34C H 0.3524 0.1518 -0.0247 0.025 Uiso 1 1 calc R . .
C35 C 1.26328(16) 0.25152(17) 0.43322(14) 0.0205(4) Uani 1 1 d . . .
C36 C 1.31535(18) 0.1998(2) 0.47387(15) 0.0277(5) Uani 1 1 d . . .
C37 C 1.4030(2) 0.2542(3) 0.53822(17) 0.0413(8) Uani 1 1 d . . .
H37 H 1.4380 0.2207 0.5674 0.050 Uiso 1 1 calc R . .
C38 C 1.4403(2) 0.3553(3) 0.56066(18) 0.0450(8) Uani 1 1 d . . .
H38 H 1.5003 0.3901 0.6046 0.054 Uiso 1 1 calc R . .
C39 C 1.3909(2) 0.4057(2) 0.51963(17) 0.0380(7) Uani 1 1 d . . .
H39 H 1.4168 0.4752 0.5346 0.046 Uiso 1 1 calc R . .
C40 C 1.30203(18) 0.35340(19) 0.45556(15) 0.0264(5) Uani 1 1 d . . .
H40 H 1.2677 0.3878 0.4269 0.032 Uiso 1 1 calc R . .
C41 C 1.17839(16) 0.13561(15) 0.25605(13) 0.0166(4) Uani 1 1 d . . .
C42 C 1.10038(18) 0.07030(15) 0.18647(14) 0.0197(4) Uani 1 1 d . . .
C43 C 1.1311(2) 0.03479(16) 0.10907(15) 0.0239(4) Uani 1 1 d . . .
H43 H 1.0791 -0.0089 0.0614 0.029 Uiso 1 1 calc R . .
C44 C 1.2351(2) 0.06152(17) 0.09975(16) 0.0275(5) Uani 1 1 d . . .
H44 H 1.2541 0.0345 0.0470 0.033 Uiso 1 1 calc R . .
C45 C 1.3114(2) 0.12790(18) 0.16772(16) 0.0269(5) Uani 1 1 d . . .
H45 H 1.3827 0.1483 0.1612 0.032 Uiso 1 1 calc R . .
C46 C 1.28278(18) 0.16446(16) 0.24577(15) 0.0220(4) Uani 1 1 d . . .
H46 H 1.3351 0.2096 0.2925 0.026 Uiso 1 1 calc R . .
C47 C 1.09089(15) 0.27757(14) 0.33365(13) 0.0151(3) Uani 1 1 d . . .
C48 C 1.13230(16) 0.32570(15) 0.27288(14) 0.0182(4) Uani 1 1 d . . .
H48 H 1.1830 0.3067 0.2436 0.022 Uiso 1 1 calc R . .
C49 C 1.10068(19) 0.40054(17) 0.25477(15) 0.0233(4) Uani 1 1 d . . .
H49 H 1.1304 0.4331 0.2141 0.028 Uiso 1 1 calc R . .
C50 C 1.0253(2) 0.42781(18) 0.29636(16) 0.0253(4) Uani 1 1 d . . .
H50 H 1.0039 0.4796 0.2848 0.030 Uiso 1 1 calc R . .
C51 C 0.98149(19) 0.37912(17) 0.35460(15) 0.0230(4) Uani 1 1 d . . .
H51 H 0.9287 0.3969 0.3816 0.028 Uiso 1 1 calc R . .
C52 C 1.01336(16) 0.30386(15) 0.37475(13) 0.0164(3) Uani 1 1 d . . .
C53 C 1.02618(16) 0.32647(15) 0.55790(13) 0.0167(4) Uani 1 1 d . . .
C54 C 1.00202(18) 0.30119(16) 0.63449(14) 0.0195(4) Uani 1 1 d . . .
C55 C 1.0683(2) 0.35775(17) 0.71292(14) 0.0238(4) Uani 1 1 d . . .
H55 H 1.0528 0.3416 0.7651 0.029 Uiso 1 1 calc R . .
C56 C 1.1559(2) 0.43673(18) 0.71644(15) 0.0269(5) Uani 1 1 d . . .
H56 H 1.2005 0.4731 0.7704 0.032 Uiso 1 1 calc R . .
C57 C 1.1787(2) 0.46281(17) 0.64132(15) 0.0251(4) Uani 1 1 d . . .
H57 H 1.2384 0.5174 0.6435 0.030 Uiso 1 1 calc R . .
C58 C 1.11336(18) 0.40822(16) 0.56272(14) 0.0201(4) Uani 1 1 d . . .
H58 H 1.1281 0.4267 0.5113 0.024 Uiso 1 1 calc R . .
C59 C 0.82480(17) 0.25652(18) 0.44323(14) 0.0207(4) Uani 1 1 d . . .
C60 C 0.7417(2) 0.1840(2) 0.38174(16) 0.0274(5) Uani 1 1 d . . .
C61 C 0.6440(2) 0.1968(2) 0.37314(18) 0.0346(6) Uani 1 1 d . . .
H61 H 0.5870 0.1484 0.3323 0.041 Uiso 1 1 calc R . .
C62 C 0.6288(2) 0.2790(3) 0.42329(19) 0.0361(6) Uani 1 1 d . . .
H62 H 0.5619 0.2865 0.4160 0.043 Uiso 1 1 calc R . .
C63 C 0.7108(2) 0.3501(2) 0.48400(19) 0.0333(6) Uani 1 1 d . . .
H63 H 0.7004 0.4063 0.5182 0.040 Uiso 1 1 calc R . .
C64 C 0.8085(2) 0.33834(19) 0.49443(17) 0.0262(5) Uani 1 1 d . . .
H64 H 0.8645 0.3862 0.5366 0.031 Uiso 1 1 calc R . .
C65 C 1.2804(2) 0.0898(2) 0.45034(19) 0.0359(6) Uani 1 1 d . . .
H65A H 1.2633 0.0671 0.5014 0.043 Uiso 1 1 calc R . .
H65B H 1.3368 0.0679 0.4298 0.043 Uiso 1 1 calc R . .
H65C H 1.2183 0.0628 0.4045 0.043 Uiso 1 1 calc R . .
C66 C 0.98625(18) 0.03940(18) 0.19275(16) 0.0262(5) Uani 1 1 d . . .
H66A H 0.9584 -0.0319 0.1820 0.031 Uiso 1 1 calc R . .
H66B H 0.9480 0.0594 0.1495 0.031 Uiso 1 1 calc R . .
H66C H 0.9779 0.0706 0.2508 0.031 Uiso 1 1 calc R . .
C67 C 0.90747(19) 0.21652(19) 0.63455(15) 0.0245(4) Uani 1 1 d . . .
H67A H 0.8617 0.2405 0.6702 0.029 Uiso 1 1 calc R . .
H67B H 0.9299 0.1693 0.6584 0.029 Uiso 1 1 calc R . .
H67C H 0.8693 0.1846 0.5751 0.029 Uiso 1 1 calc R . .
C68 C 0.7558(2) 0.0947(2) 0.3250(2) 0.0406(7) Uani 1 1 d . . .
H68A H 0.7403 0.0939 0.2640 0.049 Uiso 1 1 calc R . .
H68B H 0.7082 0.0356 0.3349 0.049 Uiso 1 1 calc R . .
H68C H 0.8283 0.0969 0.3392 0.049 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 P2 2.5333(6) . ?
Ag1 P1 2.5388(5) . ?
Ag1 Br1 2.6917(3) 2_655 ?
Ag1 Br1 2.6953(3) . ?
Ag2 P4 2.5156(6) . ?
Ag2 P3 2.5180(6) . ?
Ag2 Br2 2.6134(4) 2_756 ?
Ag2 Br2 2.7726(4) . ?
Br1 Ag1 2.6917(3) 2_655 ?
Br2 Ag2 2.6134(4) 2_756 ?
P1 C1 1.831(2) . ?
P1 C13 1.837(2) . ?
P1 C7 1.841(2) . ?
P2 C25 1.828(2) . ?
P2 C19 1.831(2) . ?
P2 C18 1.8377(19) . ?
P3 C35 1.831(2) . ?
P3 C41 1.832(2) . ?
P3 C47 1.841(2) . ?
P4 C53 1.821(2) . ?
P4 C59 1.834(2) . ?
P4 C52 1.840(2) . ?
C1 C6 1.400(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.400(3) . ?
C2 C31 1.511(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.396(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.418(3) . ?
C8 C9 1.407(3) . ?
C8 C32 1.502(4) . ?
C9 C10 1.375(4) . ?
C10 C11 1.372(4) . ?
C11 C12 1.391(4) . ?
C13 C14 1.402(3) . ?
C13 C18 1.405(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.402(3) . ?
C19 C24 1.397(3) . ?
C19 C20 1.410(3) . ?
C20 C21 1.395(3) . ?
C20 C33 1.507(3) . ?
C21 C22 1.391(4) . ?
C22 C23 1.385(4) . ?
C23 C24 1.394(3) . ?
C25 C30 1.398(3) . ?
C25 C26 1.412(3) . ?
C26 C27 1.399(3) . ?
C26 C34 1.501(3) . ?
C27 C28 1.381(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.391(3) . ?
C35 C40 1.392(3) . ?
C35 C36 1.410(3) . ?
C36 C37 1.396(4) . ?
C36 C65 1.504(4) . ?
C37 C38 1.382(5) . ?
C38 C39 1.376(5) . ?
C39 C40 1.399(3) . ?
C41 C46 1.394(3) . ?
C41 C42 1.407(3) . ?
C42 C43 1.396(3) . ?
C42 C66 1.503(3) . ?
C43 C44 1.385(4) . ?
C44 C45 1.387(4) . ?
C45 C46 1.395(3) . ?
C47 C48 1.403(3) . ?
C47 C52 1.407(3) . ?
C48 C49 1.387(3) . ?
C49 C50 1.392(3) . ?
C50 C51 1.384(3) . ?
C51 C52 1.406(3) . ?
C53 C58 1.401(3) . ?
C53 C54 1.409(3) . ?
C54 C55 1.399(3) . ?
C54 C67 1.505(3) . ?
C55 C56 1.385(4) . ?
C56 C57 1.387(3) . ?
C57 C58 1.390(3) . ?
C59 C64 1.400(3) . ?
C59 C60 1.409(3) . ?
C60 C61 1.399(4) . ?
C60 C68 1.510(4) . ?
C61 C62 1.391(5) . ?
C62 C63 1.388(5) . ?
C63 C64 1.393(3) . ?

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
P2 Ag1 P1 80.864(17) . . ?
P2 Ag1 Br1 116.304(14) . 2_655 ?
P1 Ag1 Br1 129.179(14) . 2_655 ?
P2 Ag1 Br1 123.701(15) . . ?
P1 Ag1 Br1 123.092(15) . . ?
Br1 Ag1 Br1 88.230(10) 2_655 . ?
P4 Ag2 P3 82.779(18) . . ?
P4 Ag2 Br2 132.810(16) . 2_756 ?
P3 Ag2 Br2 126.086(15) . 2_756 ?
P4 Ag2 Br2 108.313(14) . . ?
P3 Ag2 Br2 115.284(15) . . ?
Br2 Ag2 Br2 92.660(8) 2_756 . ?
Ag1 Br1 Ag1 91.769(10) 2_655 . ?
Ag2 Br2 Ag2 87.339(8) 2_756 . ?
C1 P1 C13 102.76(9) . . ?
C1 P1 C7 105.02(9) . . ?
C13 P1 C7 101.05(10) . . ?
C1 P1 Ag1 125.91(7) . . ?
C13 P1 Ag1 103.85(6) . . ?
C7 P1 Ag1 114.74(7) . . ?
C25 P2 C19 105.11(9) . . ?
C25 P2 C18 104.41(9) . . ?
C19 P2 C18 101.88(9) . . ?
C25 P2 Ag1 112.82(6) . . ?
C19 P2 Ag1 125.72(7) . . ?
C18 P2 Ag1 104.49(6) . . ?
C35 P3 C41 104.43(9) . . ?
C35 P3 C47 103.57(10) . . ?
C41 P3 C47 101.41(9) . . ?
C35 P3 Ag2 108.81(7) . . ?
C41 P3 Ag2 130.28(7) . . ?
C47 P3 Ag2 105.39(7) . . ?
C53 P4 C59 105.22(10) . . ?
C53 P4 C52 103.46(9) . . ?
C59 P4 C52 101.80(10) . . ?
C53 P4 Ag2 105.68(7) . . ?
C59 P4 Ag2 132.03(8) . . ?
C52 P4 Ag2 105.55(7) . . ?
C6 C1 C2 119.57(18) . . ?
C6 C1 P1 120.72(15) . . ?
C2 C1 P1 119.66(15) . . ?
C3 C2 C1 118.35(19) . . ?
C3 C2 C31 119.5(2) . . ?
C1 C2 C31 122.16(18) . . ?
C4 C3 C2 121.5(2) . . ?
C5 C4 C3 120.0(2) . . ?
C4 C5 C6 119.6(2) . . ?
C5 C6 C1 121.0(2) . . ?
C8 C7 C12 118.6(2) . . ?
C8 C7 P1 120.15(17) . . ?
C12 C7 P1 121.20(18) . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 C32 121.3(2) . . ?
C9 C8 C32 119.2(2) . . ?
C10 C9 C8 120.6(3) . . ?
C11 C10 C9 121.0(3) . . ?
C10 C11 C12 119.6(3) . . ?
C11 C12 C7 120.7(2) . . ?
C14 C13 C18 119.09(18) . . ?
C14 C13 P1 120.49(15) . . ?
C18 C13 P1 120.36(14) . . ?
C15 C14 C13 121.28(19) . . ?
C16 C15 C14 119.59(19) . . ?
C17 C16 C15 119.79(19) . . ?
C16 C17 C18 121.30(18) . . ?
C17 C18 C13 118.94(17) . . ?
C17 C18 P2 119.86(14) . . ?
C13 C18 P2 121.17(14) . . ?
C24 C19 C20 119.74(19) . . ?
C24 C19 P2 120.71(16) . . ?
C20 C19 P2 119.48(15) . . ?
C21 C20 C19 118.4(2) . . ?
C21 C20 C33 119.6(2) . . ?
C19 C20 C33 122.04(19) . . ?
C22 C21 C20 121.6(2) . . ?
C23 C22 C21 119.9(2) . . ?
C22 C23 C24 119.5(2) . . ?
C23 C24 C19 120.9(2) . . ?
C30 C25 C26 119.24(18) . . ?
C30 C25 P2 121.71(15) . . ?
C26 C25 P2 118.91(15) . . ?
C27 C26 C25 118.59(19) . . ?
C27 C26 C34 119.60(18) . . ?
C25 C26 C34 121.81(18) . . ?
C28 C27 C26 121.8(2) . . ?
C27 C28 C29 119.6(2) . . ?
C30 C29 C28 119.8(2) . . ?
C29 C30 C25 121.01(19) . . ?
C40 C35 C36 119.9(2) . . ?
C40 C35 P3 121.61(18) . . ?
C36 C35 P3 118.30(19) . . ?
C37 C36 C35 117.8(3) . . ?
C37 C36 C65 119.5(3) . . ?
C35 C36 C65 122.7(2) . . ?
C38 C37 C36 121.9(3) . . ?
C39 C38 C37 120.3(2) . . ?
C38 C39 C40 119.2(3) . . ?
C35 C40 C39 120.9(3) . . ?
C46 C41 C42 119.80(19) . . ?
C46 C41 P3 121.48(16) . . ?
C42 C41 P3 118.72(16) . . ?
C43 C42 C41 118.2(2) . . ?
C43 C42 C66 119.6(2) . . ?
C41 C42 C66 122.2(2) . . ?
C44 C43 C42 121.9(2) . . ?
C43 C44 C45 119.7(2) . . ?
C44 C45 C46 119.5(2) . . ?
C41 C46 C45 120.9(2) . . ?
C48 C47 C52 119.14(19) . . ?
C48 C47 P3 119.43(15) . . ?
C52 C47 P3 121.42(15) . . ?
C49 C48 C47 121.2(2) . . ?
C48 C49 C50 119.7(2) . . ?
C51 C50 C49 119.7(2) . . ?
C50 C51 C52 121.5(2) . . ?
C51 C52 C47 118.65(19) . . ?
C51 C52 P4 119.87(16) . . ?
C47 C52 P4 121.48(15) . . ?
C58 C53 C54 119.42(19) . . ?
C58 C53 P4 121.13(15) . . ?
C54 C53 P4 118.90(16) . . ?
C55 C54 C53 118.3(2) . . ?
C55 C54 C67 119.4(2) . . ?
C53 C54 C67 122.3(2) . . ?
C56 C55 C54 121.6(2) . . ?
C55 C56 C57 120.1(2) . . ?
C56 C57 C58 119.3(2) . . ?
C57 C58 C53 121.2(2) . . ?
C64 C59 C60 120.2(2) . . ?
C64 C59 P4 120.78(18) . . ?
C60 C59 P4 119.00(18) . . ?
C61 C60 C59 118.2(3) . . ?
C61 C60 C68 119.8(2) . . ?
C59 C60 C68 122.0(2) . . ?
C62 C61 C60 121.3(3) . . ?
C63 C62 C61 120.3(2) . . ?
C62 C63 C64 119.5(3) . . ?
C63 C64 C59 120.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.103
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1529847'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_formula_sum            'C38 H40 Ag Br P2'
_chemical_formula_weight         746.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4800(10)
_cell_length_b                   11.6374(9)
_cell_length_c                   15.2140(16)
_cell_angle_alpha                80.148(6)
_cell_angle_beta                 87.232(6)
_cell_angle_gamma                64.089(4)
_cell_volume                     1643.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    7108
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      32.55

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_process_details   
; 
    Higashi, T. (1999). Program for Absorption Correction. 
    Rigaku Corporation, Tokyo, Japan. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19809
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         30.07
_reflns_number_total             9502
_reflns_number_gt                7466
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0394P)²+0.3389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9502
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.206464(16) 0.397267(13) 0.696296(10) 0.01633(5) Uani 1 1 d . . .
Br1 Br -0.01364(2) 0.60389(2) 0.662507(17) 0.02812(6) Uani 1 1 d . . .
P1 P 0.46419(5) 0.28116(4) 0.72646(3) 0.01145(9) Uani 1 1 d . . .
P2 P 0.21390(5) 0.18045(4) 0.76650(3) 0.01185(9) Uani 1 1 d . . .
C1 C 0.5906(2) 0.30703(17) 0.64840(12) 0.0141(4) Uani 1 1 d . . .
C2 C 0.5703(2) 0.31300(19) 0.55628(13) 0.0178(4) Uani 1 1 d . . .
C3 C 0.6692(3) 0.3338(2) 0.49830(14) 0.0257(5) Uani 1 1 d . . .
H3 H 0.6593 0.3363 0.4362 0.031 Uiso 1 1 calc R . .
C4 C 0.7805(3) 0.3509(2) 0.52909(16) 0.0290(5) Uani 1 1 d . . .
H4 H 0.8455 0.3653 0.4882 0.035 Uiso 1 1 calc R . .
C5 C 0.7979(2) 0.3469(2) 0.61883(16) 0.0248(5) Uani 1 1 d . . .
H5 H 0.8740 0.3595 0.6399 0.030 Uiso 1 1 calc R . .
C6 C 0.7029(2) 0.32447(19) 0.67846(14) 0.0180(4) Uani 1 1 d . . .
H6 H 0.7151 0.3210 0.7405 0.022 Uiso 1 1 calc R . .
C7 C 0.5320(2) 0.27287(18) 0.83789(12) 0.0136(4) Uani 1 1 d . . .
C8 C 0.4594(2) 0.36840(19) 0.89163(13) 0.0169(4) Uani 1 1 d . . .
C9 C 0.5143(2) 0.3474(2) 0.97822(14) 0.0211(4) Uani 1 1 d . . .
H9 H 0.4644 0.4089 1.0161 0.025 Uiso 1 1 calc R . .
C10 C 0.6372(3) 0.2414(2) 1.01041(14) 0.0246(5) Uani 1 1 d . . .
H10 H 0.6716 0.2310 1.0693 0.030 Uiso 1 1 calc R . .
C11 C 0.7111(3) 0.1496(2) 0.95650(14) 0.0234(5) Uani 1 1 d . . .
H11 H 0.7975 0.0772 0.9775 0.028 Uiso 1 1 calc R . .
C12 C 0.6570(2) 0.16505(19) 0.87162(13) 0.0183(4) Uani 1 1 d . . .
H12 H 0.7060 0.1009 0.8354 0.022 Uiso 1 1 calc R . .
C13 C 0.50261(19) 0.11083(17) 0.72928(12) 0.0113(3) Uani 1 1 d . . .
C14 C 0.6374(2) 0.02208(18) 0.70719(12) 0.0139(4) Uani 1 1 d . . .
H14 H 0.7056 0.0522 0.6849 0.017 Uiso 1 1 calc R . .
C15 C 0.6720(2) -0.10876(18) 0.71753(13) 0.0158(4) Uani 1 1 d . . .
H15 H 0.7630 -0.1677 0.7015 0.019 Uiso 1 1 calc R . .
C16 C 0.5747(2) -0.15370(18) 0.75093(13) 0.0162(4) Uani 1 1 d . . .
H16 H 0.6005 -0.2440 0.7611 0.019 Uiso 1 1 calc R . .
C17 C 0.4395(2) -0.06732(18) 0.76972(13) 0.0154(4) Uani 1 1 d . . .
H17 H 0.3721 -0.0989 0.7910 0.018 Uiso 1 1 calc R . .
C18 C 0.40039(19) 0.06649(17) 0.75783(12) 0.0115(3) Uani 1 1 d . . .
C19 C 0.1255(2) 0.08213(18) 0.74547(14) 0.0169(4) Uani 1 1 d . . .
C20 C 0.1157(2) 0.0627(2) 0.65752(15) 0.0223(4) Uani 1 1 d . . .
C21 C 0.0625(3) -0.0244(2) 0.64523(18) 0.0319(6) Uani 1 1 d . . .
H21 H 0.0561 -0.0396 0.5866 0.038 Uiso 1 1 calc R . .
C22 C 0.0189(2) -0.0891(2) 0.7156(2) 0.0354(6) Uani 1 1 d . . .
H22 H -0.0144 -0.1497 0.7052 0.042 Uiso 1 1 calc R . .
C23 C 0.0234(2) -0.0660(2) 0.80108(19) 0.0315(6) Uani 1 1 d . . .
H23 H -0.0096 -0.1083 0.8494 0.038 Uiso 1 1 calc R . .
C24 C 0.0768(2) 0.01971(19) 0.81618(16) 0.0219(4) Uani 1 1 d . . .
H24 H 0.0802 0.0358 0.8750 0.026 Uiso 1 1 calc R . .
C25 C 0.1896(2) 0.19792(18) 0.88394(12) 0.0131(3) Uani 1 1 d . . .
C26 C 0.0557(2) 0.28406(19) 0.91124(13) 0.0164(4) Uani 1 1 d . . .
C27 C 0.0443(2) 0.3074(2) 0.99866(14) 0.0208(4) Uani 1 1 d . . .
H27 H -0.0450 0.3646 1.0181 0.025 Uiso 1 1 calc R . .
C28 C 0.1603(2) 0.2491(2) 1.05830(14) 0.0213(4) Uani 1 1 d . . .
H28 H 0.1495 0.2667 1.1176 0.026 Uiso 1 1 calc R . .
C29 C 0.2913(2) 0.1654(2) 1.03139(14) 0.0196(4) Uani 1 1 d . . .
H29 H 0.3707 0.1258 1.0719 0.024 Uiso 1 1 calc R . .
C30 C 0.3059(2) 0.13984(18) 0.94439(13) 0.0155(4) Uani 1 1 d . . .
H30 H 0.3958 0.0824 0.9258 0.019 Uiso 1 1 calc R . .
C31 C 0.4471(3) 0.2976(2) 0.52183(14) 0.0240(5) Uani 1 1 d . . .
H31A H 0.3586 0.3615 0.5440 0.029 Uiso 1 1 calc R . .
H31B H 0.4564 0.2102 0.5480 0.029 Uiso 1 1 calc R . .
C32 C 0.4310(3) 0.3140(2) 0.42111(15) 0.0308(5) Uani 1 1 d . . .
H32A H 0.5161 0.2491 0.3980 0.037 Uiso 1 1 calc R . .
H32B H 0.4188 0.4010 0.3940 0.037 Uiso 1 1 calc R . .
H32C H 0.3478 0.3025 0.4064 0.037 Uiso 1 1 calc R . .
C33 C 0.3307(2) 0.4925(2) 0.85927(15) 0.0236(5) Uani 1 1 d . . .
H33A H 0.2872 0.5360 0.9109 0.028 Uiso 1 1 calc R . .
H33B H 0.2603 0.4718 0.8331 0.028 Uiso 1 1 calc R . .
C34 C 0.3647(3) 0.5859(2) 0.78971(16) 0.0293(5) Uani 1 1 d . . .
H34A H 0.4050 0.5446 0.7375 0.035 Uiso 1 1 calc R . .
H34B H 0.4335 0.6079 0.8154 0.035 Uiso 1 1 calc R . .
H34C H 0.2776 0.6649 0.7716 0.035 Uiso 1 1 calc R . .
C35 C 0.1611(3) 0.1297(2) 0.57621(16) 0.0307(5) Uani 1 1 d . . .
H35A H 0.1752 0.2018 0.5933 0.037 Uiso 1 1 calc R . .
H35B H 0.0835 0.1677 0.5303 0.037 Uiso 1 1 calc R . .
C36 C 0.2962(3) 0.0415(3) 0.53541(17) 0.0379(6) Uani 1 1 d . . .
H36A H 0.2828 -0.0291 0.5168 0.045 Uiso 1 1 calc R . .
H36B H 0.3746 0.0054 0.5797 0.045 Uiso 1 1 calc R . .
H36C H 0.3184 0.0914 0.4834 0.045 Uiso 1 1 calc R . .
C37 C -0.0696(2) 0.3464(2) 0.84630(14) 0.0231(4) Uani 1 1 d . . .
H37A H -0.0947 0.2780 0.8337 0.028 Uiso 1 1 calc R . .
H37B H -0.0397 0.3820 0.7896 0.028 Uiso 1 1 calc R . .
C38 C -0.2019(2) 0.4535(2) 0.87507(17) 0.0286(5) Uani 1 1 d . . .
H38A H -0.2725 0.4926 0.8257 0.034 Uiso 1 1 calc R . .
H38B H -0.1781 0.5197 0.8917 0.034 Uiso 1 1 calc R . .
H38C H -0.2409 0.4175 0.9265 0.034 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 P1 2.4595(6) . ?
Ag1 Br1 2.4922(3) . ?
Ag1 P2 2.5352(5) . ?
P1 C1 1.825(2) . ?
P1 C13 1.8353(18) . ?
P1 C7 1.8409(19) . ?
P2 C25 1.8258(19) . ?
P2 C19 1.831(2) . ?
P2 C18 1.8346(19) . ?
C1 C6 1.389(3) . ?
C1 C2 1.413(3) . ?
C2 C3 1.404(3) . ?
C2 C31 1.507(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.376(3) . ?
C5 C6 1.393(3) . ?
C7 C12 1.401(3) . ?
C7 C8 1.412(3) . ?
C8 C9 1.402(3) . ?
C8 C33 1.506(3) . ?
C9 C10 1.374(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.387(3) . ?
C13 C18 1.401(3) . ?
C13 C14 1.405(2) . ?
C14 C15 1.384(3) . ?
C15 C16 1.377(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.407(2) . ?
C19 C24 1.396(3) . ?
C19 C20 1.411(3) . ?
C20 C21 1.392(3) . ?
C20 C35 1.517(3) . ?
C21 C22 1.379(4) . ?
C22 C23 1.380(4) . ?
C23 C24 1.392(3) . ?
C25 C30 1.401(3) . ?
C25 C26 1.416(3) . ?
C26 C27 1.392(3) . ?
C26 C37 1.508(3) . ?
C27 C28 1.391(3) . ?
C28 C29 1.384(3) . ?
C29 C30 1.393(3) . ?
C31 C32 1.520(3) . ?
C33 C34 1.528(3) . ?
C35 C36 1.518(3) . ?
C37 C38 1.511(3) . ?

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
P1 Ag1 Br1 150.323(14) . . ?
P1 Ag1 P2 82.797(17) . . ?
Br1 Ag1 P2 125.070(15) . . ?
C1 P1 C13 104.25(8) . . ?
C1 P1 C7 105.35(9) . . ?
C13 P1 C7 100.63(8) . . ?
C1 P1 Ag1 121.90(6) . . ?
C13 P1 Ag1 103.55(6) . . ?
C7 P1 Ag1 118.09(7) . . ?
C25 P2 C19 106.70(9) . . ?
C25 P2 C18 105.97(8) . . ?
C19 P2 C18 100.60(9) . . ?
C25 P2 Ag1 101.50(6) . . ?
C19 P2 Ag1 135.95(7) . . ?
C18 P2 Ag1 103.33(6) . . ?
C6 C1 C2 120.23(18) . . ?
C6 C1 P1 120.69(15) . . ?
C2 C1 P1 119.05(15) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 C31 121.44(19) . . ?
C1 C2 C31 121.21(18) . . ?
C4 C3 C2 121.8(2) . . ?
C5 C4 C3 120.3(2) . . ?
C4 C5 C6 119.4(2) . . ?
C1 C6 C5 120.9(2) . . ?
C12 C7 C8 119.13(18) . . ?
C12 C7 P1 118.48(14) . . ?
C8 C7 P1 122.33(15) . . ?
C9 C8 C7 117.68(19) . . ?
C9 C8 C33 118.98(18) . . ?
C7 C8 C33 123.30(18) . . ?
C10 C9 C8 122.6(2) . . ?
C9 C10 C11 119.71(19) . . ?
C12 C11 C10 119.2(2) . . ?
C11 C12 C7 121.66(19) . . ?
C18 C13 C14 119.25(16) . . ?
C18 C13 P1 120.42(13) . . ?
C14 C13 P1 120.25(14) . . ?
C15 C14 C13 120.69(18) . . ?
C16 C15 C14 120.15(18) . . ?
C15 C16 C17 120.01(18) . . ?
C16 C17 C18 121.01(19) . . ?
C13 C18 C17 118.70(17) . . ?
C13 C18 P2 121.04(13) . . ?
C17 C18 P2 119.84(15) . . ?
C24 C19 C20 120.10(19) . . ?
C24 C19 P2 120.51(16) . . ?
C20 C19 P2 119.25(16) . . ?
C21 C20 C19 117.7(2) . . ?
C21 C20 C35 118.4(2) . . ?
C19 C20 C35 123.85(19) . . ?
C22 C21 C20 122.0(2) . . ?
C21 C22 C23 120.1(2) . . ?
C22 C23 C24 119.6(2) . . ?
C23 C24 C19 120.4(2) . . ?
C30 C25 C26 119.80(18) . . ?
C30 C25 P2 120.49(15) . . ?
C26 C25 P2 119.22(14) . . ?
C27 C26 C25 118.10(18) . . ?
C27 C26 C37 122.04(18) . . ?
C25 C26 C37 119.85(17) . . ?
C28 C27 C26 121.71(19) . . ?
C29 C28 C27 120.13(19) . . ?
C28 C29 C30 119.49(19) . . ?
C29 C30 C25 120.77(18) . . ?
C2 C31 C32 116.5(2) . . ?
C8 C33 C34 113.07(18) . . ?
C20 C35 C36 114.3(2) . . ?
C26 C37 C38 116.58(18) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        30.07
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.086
