# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_I4TEPM-Ph4PBr
_database_code_depnum_ccdc_archive 'CCDC 1582932'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H16 I4, C24 H20 P, Br'
_chemical_formula_sum            'C57 H36 Br I4 P'
_chemical_formula_weight         1339.34

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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'


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

_cell_length_a                   17.4076(9)
_cell_length_b                   17.4445(11)
_cell_length_c                   34.0495(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.184(4)
_cell_angle_gamma                90
_cell_volume                     10339.7(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4091
_cell_measurement_theta_min      4.5850
_cell_measurement_theta_max      26.5650

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             5120
_exptl_absorpt_coefficient_mu    3.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.60712
_exptl_absorpt_correction_T_max  1.00000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
;
Enhance (Mo) X-ray Source
;
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            23245
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         4.256
_diffrn_reflns_theta_max         27.000
_reflns_number_total             11297
_reflns_number_gt                7251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_structure_solution    
;
SHELXS-2014/7 (Sheldrick, 2014)
;
_computing_structure_refinement  
;
SHELXL-2014/7 (Sheldrick, 2014)
;
_computing_molecular_graphics    
;
Mercury (Bruno et al., 2002)
;
_computing_publication_material  
;
SHELXL-2014/7 (Sheldrick, 2013) and PLATON (Spek, 2003)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+17.7205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11248
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.25460(3) 0.11964(3) 0.18383(2) 0.06492(17) Uani 1 1 d . . . . .
I2 I 0.98884(3) 0.09376(3) 0.17641(2) 0.06923(17) Uani 1 1 d . . . . .
I3 I 0.62772(3) 0.49542(3) 0.54967(2) 0.06828(17) Uani 1 1 d . . . . .
I4 I 0.63909(3) -0.22516(4) 0.55687(2) 0.0836(2) Uani 1 1 d . . . . .
P1 P 0.49967(10) 0.23789(11) 0.12204(5) 0.0524(4) Uani 1 1 d . . . . .
Br1 Br 0.12829(4) 0.12676(5) 0.11550(2) 0.0671(2) Uani 1 1 d . . . . .
C1 C 0.6292(3) 0.1285(4) 0.36524(19) 0.0442(15) Uani 1 1 d . . . . .
C2 C 0.5572(3) 0.1274(4) 0.33798(18) 0.0423(14) Uani 1 1 d . . . . .
C3 C 0.5152(4) 0.0612(4) 0.3316(2) 0.0575(18) Uani 1 1 d . . . . .
H3 H 0.5262 0.0172 0.3461 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4566(4) 0.0601(5) 0.3038(2) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.4293 0.0149 0.2997 0.079 Uiso 1 1 calc R U . . .
C5 C 0.4380(4) 0.1238(4) 0.2821(2) 0.0557(18) Uani 1 1 d . . . . .
C6 C 0.4818(4) 0.1900(4) 0.2879(2) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.4710 0.2339 0.2733 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5408(4) 0.1910(4) 0.3149(2) 0.0596(19) Uani 1 1 d . . . . .
H7 H 0.5703 0.2351 0.3177 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3790(4) 0.1214(4) 0.2522(2) 0.064(2) Uani 1 1 d . . . . .
C9 C 0.3340(4) 0.1203(5) 0.2267(2) 0.067(2) Uani 1 1 d . . . . .
C10 C 0.6963(3) 0.1248(4) 0.33546(18) 0.0430(14) Uani 1 1 d . . . . .
C11 C 0.7099(4) 0.0566(4) 0.3156(2) 0.0575(18) Uani 1 1 d . . . . .
H11 H 0.6816 0.0132 0.3220 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7644(4) 0.0524(4) 0.2869(2) 0.0586(18) Uani 1 1 d . . . . .
H12 H 0.7739 0.0054 0.2750 0.070 Uiso 1 1 calc R U . . .
C13 C 0.8056(4) 0.1153(4) 0.2751(2) 0.0538(17) Uani 1 1 d . . . . .
C14 C 0.7893(4) 0.1842(4) 0.2933(2) 0.0612(19) Uani 1 1 d . . . . .
H14 H 0.8149 0.2283 0.2853 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7354(4) 0.1890(4) 0.32324(19) 0.0517(16) Uani 1 1 d . . . . .
H15 H 0.7257 0.2360 0.3351 0.062 Uiso 1 1 calc R U . . .
C16 C 0.8609(4) 0.1096(4) 0.2433(2) 0.0634(19) Uani 1 1 d . . . . .
C17 C 0.9063(5) 0.1007(5) 0.2184(3) 0.072(2) Uani 1 1 d . . . . .
C18 C 0.6325(3) 0.2010(4) 0.39156(18) 0.0439(15) Uani 1 1 d . . . . .
C19 C 0.6998(3) 0.2164(4) 0.41216(18) 0.0488(16) Uani 1 1 d . . . . .
H19 H 0.7437 0.1877 0.4071 0.059 Uiso 1 1 calc R U . . .
C20 C 0.7024(4) 0.2739(4) 0.44010(19) 0.0537(17) Uani 1 1 d . . . . .
H20 H 0.7482 0.2836 0.4534 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6375(4) 0.3176(4) 0.4487(2) 0.0540(17) Uani 1 1 d . . . . .
C22 C 0.5709(4) 0.3030(5) 0.4272(2) 0.066(2) Uani 1 1 d . . . . .
H22 H 0.5274 0.3328 0.4314 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5687(4) 0.2450(4) 0.3999(2) 0.061(2) Uani 1 1 d . . . . .
H23 H 0.5230 0.2352 0.3866 0.074 Uiso 1 1 calc R U . . .
C24 C 0.6370(4) 0.3729(4) 0.4808(2) 0.0598(18) Uani 1 1 d . . . . .
C25 C 0.6334(5) 0.4165(5) 0.5068(2) 0.071(2) Uani 1 1 d . . . . .
C26 C 0.6293(3) 0.0635(4) 0.39534(18) 0.0438(14) Uani 1 1 d . . . . .
C27 C 0.6927(4) 0.0189(5) 0.4030(2) 0.067(2) Uani 1 1 d . . . . .
H28 H 0.7363 0.0251 0.3876 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6938(5) -0.0351(5) 0.4329(3) 0.076(2) Uani 1 1 d . . . . .
H29 H 0.7373 -0.0652 0.4368 0.091 Uiso 1 1 calc R U . . .
C29 C 0.6298(4) -0.0443(4) 0.4573(2) 0.0586(18) Uani 1 1 d . . . . .
C30 C 0.5662(4) 0.0004(5) 0.4496(2) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.5227 -0.0052 0.4651 0.079 Uiso 1 1 calc R U . . .
C31 C 0.5656(4) 0.0528(5) 0.4198(2) 0.0594(19) Uani 1 1 d . . . . .
H32 H 0.5217 0.0821 0.4156 0.071 Uiso 1 1 calc R U . . .
C32 C 0.6311(5) -0.0982(5) 0.4894(3) 0.072(2) Uani 1 1 d . . . . .
C33 C 0.6336(5) -0.1425(5) 0.5148(3) 0.078(2) Uani 1 1 d . . . . .
C34 C 0.4407(4) 0.1745(5) 0.0949(2) 0.0622(19) Uani 1 1 d . . . . .
C35 C 0.3927(5) 0.2019(7) 0.0650(3) 0.097(3) Uani 1 1 d . . . . .
H36 H 0.3945 0.2531 0.0575 0.116 Uiso 1 1 calc R U . . .
C36 C 0.3431(6) 0.1522(9) 0.0468(4) 0.116(4) Uani 1 1 d . . . . .
H37 H 0.3099 0.1703 0.0274 0.139 Uiso 1 1 calc R U . . .
C37 C 0.3420(6) 0.0782(10) 0.0565(4) 0.115(4) Uani 1 1 d . . . . .
H38 H 0.3079 0.0458 0.0435 0.138 Uiso 1 1 calc R U . . .
C38 C 0.3887(6) 0.0480(7) 0.0847(3) 0.100(3) Uani 1 1 d . . . . .
H39 H 0.3870 -0.0038 0.0911 0.120 Uiso 1 1 calc R U . . .
C39 C 0.4392(5) 0.0980(5) 0.1037(3) 0.079(2) Uani 1 1 d . . . . .
H40 H 0.4724 0.0789 0.1228 0.095 Uiso 1 1 calc R U . . .
C40 C 0.4408(4) 0.2912(4) 0.1560(2) 0.0586(18) Uani 1 1 d . . . . .
C41 C 0.4766(5) 0.3273(5) 0.1880(2) 0.077(2) Uani 1 1 d . . . . .
H42 H 0.5296 0.3249 0.1913 0.092 Uiso 1 1 calc R U . . .
C42 C 0.4309(8) 0.3668(6) 0.2147(3) 0.102(4) Uani 1 1 d . . . . .
H43 H 0.4536 0.3918 0.2359 0.123 Uiso 1 1 calc R U . . .
C43 C 0.3533(9) 0.3692(6) 0.2100(4) 0.107(4) Uani 1 1 d . . . . .
H44 H 0.3235 0.3952 0.2283 0.129 Uiso 1 1 calc R U . . .
C44 C 0.3190(6) 0.3347(6) 0.1794(4) 0.107(4) Uani 1 1 d . . . . .
H45 H 0.2659 0.3373 0.1766 0.128 Uiso 1 1 calc R U . . .
C45 C 0.3629(5) 0.2945(5) 0.1515(3) 0.079(2) Uani 1 1 d . . . . .
H46 H 0.3392 0.2705 0.1303 0.095 Uiso 1 1 calc R U . . .
C46 C 0.5695(4) 0.1830(4) 0.1492(2) 0.0523(17) Uani 1 1 d . . . . .
C47 C 0.6393(4) 0.1652(4) 0.1318(2) 0.066(2) Uani 1 1 d . . . . .
H48 H 0.6511 0.1838 0.1069 0.079 Uiso 1 1 calc R U . . .
C48 C 0.6909(5) 0.1197(5) 0.1517(3) 0.079(3) Uani 1 1 d . . . . .
H49 H 0.7379 0.1074 0.1404 0.095 Uiso 1 1 calc R U . . .
C49 C 0.6728(6) 0.0925(5) 0.1882(3) 0.091(3) Uani 1 1 d . . . . .
H50 H 0.7082 0.0617 0.2012 0.109 Uiso 1 1 calc R U . . .
C50 C 0.6051(6) 0.1086(5) 0.2063(3) 0.088(3) Uani 1 1 d . . . . .
H51 H 0.5945 0.0899 0.2313 0.106 Uiso 1 1 calc R U . . .
C51 C 0.5506(5) 0.1553(5) 0.1856(3) 0.076(2) Uani 1 1 d . . . . .
H52 H 0.5032 0.1666 0.1967 0.091 Uiso 1 1 calc R U . . .
C52 C 0.5491(4) 0.3022(4) 0.0893(2) 0.0565(18) Uani 1 1 d . . . . .
C53 C 0.5676(5) 0.2807(6) 0.0521(3) 0.085(3) Uani 1 1 d . . . . .
H54 H 0.5533 0.2328 0.0426 0.101 Uiso 1 1 calc R U . . .
C54 C 0.6087(5) 0.3319(8) 0.0282(3) 0.097(3) Uani 1 1 d . . . . .
H55 H 0.6219 0.3173 0.0028 0.117 Uiso 1 1 calc R U . . .
C55 C 0.6289(5) 0.4006(7) 0.0411(3) 0.090(3) Uani 1 1 d . . . . .
H56 H 0.6563 0.4336 0.0249 0.108 Uiso 1 1 calc R U . . .
C56 C 0.6100(5) 0.4227(5) 0.0776(3) 0.083(3) Uani 1 1 d . . . . .
H57 H 0.6233 0.4715 0.0862 0.099 Uiso 1 1 calc R U . . .
C57 C 0.5710(4) 0.3740(5) 0.1025(2) 0.066(2) Uani 1 1 d . . . . .
H58 H 0.5596 0.3893 0.1280 0.079 Uiso 1 1 calc R U . . .


_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
I1 C9 2.006(6) . ?
I1 Br1 3.1984(9) . ?
I2 C17 2.034(8) . ?
I2 Br1 3.2492(9) 1_655 ?
I3 C25 2.010(8) . ?
I3 Br1 3.2051(10) 3 ?
I4 C33 2.035(9) . ?
I4 Br1 3.2705(10) 3_545 ?
P1 C34 1.767(8) . ?
P1 C46 1.800(7) . ?
P1 C52 1.802(7) . ?
P1 C40 1.805(7) . ?
C1 C26 1.529(9) . ?
C1 C18 1.550(9) . ?
C1 C10 1.551(9) . ?
C1 C2 1.557(8) . ?
C2 C3 1.383(9) . ?
C2 C7 1.390(9) . ?
C3 C4 1.391(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(10) . ?
C5 C8 1.444(10) . ?
C6 C7 1.375(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.169(10) . ?
C10 C15 1.375(9) . ?
C10 C11 1.388(9) . ?
C11 C12 1.367(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(10) . ?
C13 C16 1.454(10) . ?
C14 C15 1.391(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.171(10) . ?
C18 C23 1.380(9) . ?
C18 C19 1.391(8) . ?
C19 C20 1.383(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(9) . ?
C21 C24 1.457(10) . ?
C22 C23 1.375(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.168(10) . ?
C26 C27 1.375(9) . ?
C26 C31 1.401(9) . ?
C27 C28 1.387(10) . ?
C27 H28 0.9300 . ?
C28 C29 1.400(10) . ?
C28 H29 0.9300 . ?
C29 C30 1.378(10) . ?
C29 C32 1.443(11) . ?
C30 C31 1.366(10) . ?
C30 H31 0.9300 . ?
C31 H32 0.9300 . ?
C32 C33 1.160(11) . ?
C34 C39 1.369(12) . ?
C34 C35 1.399(11) . ?
C35 C36 1.371(14) . ?
C35 H36 0.9300 . ?
C36 C37 1.333(17) . ?
C36 H37 0.9300 . ?
C37 C38 1.363(16) . ?
C37 H38 0.9300 . ?
C38 C39 1.396(12) . ?
C38 H39 0.9300 . ?
C39 H40 0.9300 . ?
C40 C45 1.365(10) . ?
C40 C41 1.404(11) . ?
C41 C42 1.393(12) . ?
C41 H42 0.9300 . ?
C42 C43 1.361(16) . ?
C42 H43 0.9300 . ?
C43 C44 1.342(16) . ?
C43 H44 0.9300 . ?
C44 C45 1.408(13) . ?
C44 H45 0.9300 . ?
C45 H46 0.9300 . ?
C46 C51 1.374(10) . ?
C46 C47 1.388(10) . ?
C47 C48 1.376(11) . ?
C47 H48 0.9300 . ?
C48 C49 1.367(13) . ?
C48 H49 0.9300 . ?
C49 C50 1.361(13) . ?
C49 H50 0.9300 . ?
C50 C51 1.433(12) . ?
C50 H51 0.9300 . ?
C51 H52 0.9300 . ?
C52 C53 1.362(10) . ?
C52 C57 1.382(10) . ?
C53 C54 1.406(13) . ?
C53 H54 0.9300 . ?
C54 C55 1.324(14) . ?
C54 H55 0.9300 . ?
C55 C56 1.341(13) . ?
C55 H56 0.9300 . ?
C56 C57 1.382(11) . ?
C56 H57 0.9300 . ?
C57 H58 0.9300 . ?

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
C9 I1 Br1 177.5(2) . . ?
C17 I2 Br1 165.7(2) . 1_655 ?
C25 I3 Br1 176.2(2) . 3 ?
C33 I4 Br1 170.7(3) . 3_545 ?
C34 P1 C46 109.0(3) . . ?
C34 P1 C52 110.1(4) . . ?
C46 P1 C52 109.0(3) . . ?
C34 P1 C40 109.1(4) . . ?
C46 P1 C40 109.2(3) . . ?
C52 P1 C40 110.4(3) . . ?
C26 C1 C18 102.6(5) . . ?
C26 C1 C10 114.1(5) . . ?
C18 C1 C10 112.7(5) . . ?
C26 C1 C2 112.9(5) . . ?
C18 C1 C2 112.5(5) . . ?
C10 C1 C2 102.5(5) . . ?
C3 C2 C7 118.1(6) . . ?
C3 C2 C1 121.8(6) . . ?
C7 C2 C1 119.4(5) . . ?
C2 C3 C4 120.3(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 121.8(7) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 117.8(6) . . ?
C4 C5 C8 121.4(7) . . ?
C6 C5 C8 120.7(7) . . ?
C7 C6 C5 120.7(7) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 121.3(7) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C9 C8 C5 176.7(9) . . ?
C8 C9 I1 178.4(9) . . ?
C15 C10 C11 117.7(6) . . ?
C15 C10 C1 122.6(6) . . ?
C11 C10 C1 119.0(5) . . ?
C12 C11 C10 121.0(6) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 122.0(7) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 117.2(6) . . ?
C12 C13 C16 120.7(7) . . ?
C14 C13 C16 122.0(7) . . ?
C13 C14 C15 121.4(6) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 120.6(6) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C13 176.1(8) . . ?
C16 C17 I2 175.3(8) . . ?
C23 C18 C19 117.7(6) . . ?
C23 C18 C1 123.0(5) . . ?
C19 C18 C1 118.6(5) . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 117.5(7) . . ?
C22 C21 C24 120.6(6) . . ?
C20 C21 C24 121.8(6) . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 121.9(6) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C25 C24 C21 177.2(8) . . ?
C24 C25 I3 177.4(8) . . ?
C27 C26 C31 116.7(6) . . ?
C27 C26 C1 123.1(6) . . ?
C31 C26 C1 119.9(6) . . ?
C26 C27 C28 122.2(7) . . ?
C26 C27 H28 118.9 . . ?
C28 C27 H28 118.9 . . ?
C27 C28 C29 120.2(7) . . ?
C27 C28 H29 119.9 . . ?
C29 C28 H29 119.9 . . ?
C30 C29 C28 117.6(7) . . ?
C30 C29 C32 121.5(7) . . ?
C28 C29 C32 120.9(7) . . ?
C31 C30 C29 121.6(7) . . ?
C31 C30 H31 119.2 . . ?
C29 C30 H31 119.2 . . ?
C30 C31 C26 121.7(7) . . ?
C30 C31 H32 119.1 . . ?
C26 C31 H32 119.1 . . ?
C33 C32 C29 178.2(10) . . ?
C32 C33 I4 176.5(9) . . ?
C39 C34 C35 118.7(9) . . ?
C39 C34 P1 120.5(6) . . ?
C35 C34 P1 120.8(7) . . ?
C36 C35 C34 119.2(11) . . ?
C36 C35 H36 120.4 . . ?
C34 C35 H36 120.4 . . ?
C37 C36 C35 120.7(11) . . ?
C37 C36 H37 119.7 . . ?
C35 C36 H37 119.7 . . ?
C36 C37 C38 122.7(12) . . ?
C36 C37 H38 118.7 . . ?
C38 C37 H38 118.7 . . ?
C37 C38 C39 117.3(11) . . ?
C37 C38 H39 121.3 . . ?
C39 C38 H39 121.3 . . ?
C34 C39 C38 121.3(9) . . ?
C34 C39 H40 119.3 . . ?
C38 C39 H40 119.3 . . ?
C45 C40 C41 120.4(7) . . ?
C45 C40 P1 121.0(6) . . ?
C41 C40 P1 118.5(6) . . ?
C42 C41 C40 118.4(9) . . ?
C42 C41 H42 120.8 . . ?
C40 C41 H42 120.8 . . ?
C43 C42 C41 120.5(11) . . ?
C43 C42 H43 119.8 . . ?
C41 C42 H43 119.8 . . ?
C44 C43 C42 121.1(9) . . ?
C44 C43 H44 119.4 . . ?
C42 C43 H44 119.4 . . ?
C43 C44 C45 120.4(11) . . ?
C43 C44 H45 119.8 . . ?
C45 C44 H45 119.8 . . ?
C40 C45 C44 119.1(10) . . ?
C40 C45 H46 120.4 . . ?
C44 C45 H46 120.4 . . ?
C51 C46 C47 121.3(7) . . ?
C51 C46 P1 119.2(6) . . ?
C47 C46 P1 119.4(6) . . ?
C48 C47 C46 119.4(8) . . ?
C48 C47 H48 120.3 . . ?
C46 C47 H48 120.3 . . ?
C49 C48 C47 119.7(9) . . ?
C49 C48 H49 120.2 . . ?
C47 C48 H49 120.2 . . ?
C50 C49 C48 122.9(9) . . ?
C50 C49 H50 118.5 . . ?
C48 C49 H50 118.5 . . ?
C49 C50 C51 117.8(9) . . ?
C49 C50 H51 121.1 . . ?
C51 C50 H51 121.1 . . ?
C46 C51 C50 118.9(8) . . ?
C46 C51 H52 120.5 . . ?
C50 C51 H52 120.5 . . ?
C53 C52 C57 119.1(7) . . ?
C53 C52 P1 121.2(7) . . ?
C57 C52 P1 119.6(6) . . ?
C52 C53 C54 119.1(9) . . ?
C52 C53 H54 120.4 . . ?
C54 C53 H54 120.4 . . ?
C55 C54 C53 121.1(10) . . ?
C55 C54 H55 119.4 . . ?
C53 C54 H55 119.4 . . ?
C54 C55 C56 120.2(9) . . ?
C54 C55 H56 119.9 . . ?
C56 C55 H56 119.9 . . ?
C55 C56 C57 121.0(10) . . ?
C55 C56 H57 119.5 . . ?
C57 C56 H57 119.5 . . ?
C56 C57 C52 119.5(8) . . ?
C56 C57 H58 120.3 . . ?
C52 C57 H58 120.3 . . ?

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
C26 C1 C2 C3 -22.9(8) . . . . ?
C18 C1 C2 C3 -138.4(6) . . . . ?
C10 C1 C2 C3 100.3(7) . . . . ?
C26 C1 C2 C7 166.7(6) . . . . ?
C18 C1 C2 C7 51.2(8) . . . . ?
C10 C1 C2 C7 -70.1(7) . . . . ?
C7 C2 C3 C4 -2.2(10) . . . . ?
C1 C2 C3 C4 -172.7(6) . . . . ?
C2 C3 C4 C5 -0.6(12) . . . . ?
C3 C4 C5 C6 2.2(12) . . . . ?
C3 C4 C5 C8 177.6(7) . . . . ?
C4 C5 C6 C7 -0.9(12) . . . . ?
C8 C5 C6 C7 -176.4(7) . . . . ?
C5 C6 C7 C2 -1.9(12) . . . . ?
C3 C2 C7 C6 3.5(11) . . . . ?
C1 C2 C7 C6 174.2(7) . . . . ?
C26 C1 C10 C15 -139.8(6) . . . . ?
C18 C1 C10 C15 -23.4(8) . . . . ?
C2 C1 C10 C15 97.8(7) . . . . ?
C26 C1 C10 C11 50.6(8) . . . . ?
C18 C1 C10 C11 167.0(6) . . . . ?
C2 C1 C10 C11 -71.8(7) . . . . ?
C15 C10 C11 C12 4.7(10) . . . . ?
C1 C10 C11 C12 174.8(6) . . . . ?
C10 C11 C12 C13 -2.9(11) . . . . ?
C11 C12 C13 C14 -0.6(11) . . . . ?
C11 C12 C13 C16 -177.4(7) . . . . ?
C12 C13 C14 C15 2.3(11) . . . . ?
C16 C13 C14 C15 179.0(7) . . . . ?
C11 C10 C15 C14 -3.0(10) . . . . ?
C1 C10 C15 C14 -172.7(6) . . . . ?
C13 C14 C15 C10 -0.5(11) . . . . ?
C26 C1 C18 C23 -101.0(7) . . . . ?
C10 C1 C18 C23 135.9(7) . . . . ?
C2 C1 C18 C23 20.6(9) . . . . ?
C26 C1 C18 C19 69.7(7) . . . . ?
C10 C1 C18 C19 -53.4(8) . . . . ?
C2 C1 C18 C19 -168.7(6) . . . . ?
C23 C18 C19 C20 0.2(10) . . . . ?
C1 C18 C19 C20 -171.0(6) . . . . ?
C18 C19 C20 C21 0.6(10) . . . . ?
C19 C20 C21 C22 -2.2(11) . . . . ?
C19 C20 C21 C24 173.5(7) . . . . ?
C20 C21 C22 C23 3.0(12) . . . . ?
C24 C21 C22 C23 -172.7(7) . . . . ?
C21 C22 C23 C18 -2.4(12) . . . . ?
C19 C18 C23 C22 0.7(11) . . . . ?
C1 C18 C23 C22 171.5(7) . . . . ?
C18 C1 C26 C27 -104.5(7) . . . . ?
C10 C1 C26 C27 17.7(9) . . . . ?
C2 C1 C26 C27 134.1(7) . . . . ?
C18 C1 C26 C31 68.1(7) . . . . ?
C10 C1 C26 C31 -169.7(6) . . . . ?
C2 C1 C26 C31 -53.2(8) . . . . ?
C31 C26 C27 C28 1.0(11) . . . . ?
C1 C26 C27 C28 173.9(7) . . . . ?
C26 C27 C28 C29 -1.7(13) . . . . ?
C27 C28 C29 C30 1.7(12) . . . . ?
C27 C28 C29 C32 -177.7(8) . . . . ?
C28 C29 C30 C31 -1.0(11) . . . . ?
C32 C29 C30 C31 178.4(7) . . . . ?
C29 C30 C31 C26 0.3(11) . . . . ?
C27 C26 C31 C30 -0.3(11) . . . . ?
C1 C26 C31 C30 -173.4(6) . . . . ?
C46 P1 C34 C39 16.1(7) . . . . ?
C52 P1 C34 C39 135.6(6) . . . . ?
C40 P1 C34 C39 -103.0(7) . . . . ?
C46 P1 C34 C35 -166.2(7) . . . . ?
C52 P1 C34 C35 -46.7(8) . . . . ?
C40 P1 C34 C35 74.7(8) . . . . ?
C39 C34 C35 C36 3.1(14) . . . . ?
P1 C34 C35 C36 -174.6(8) . . . . ?
C34 C35 C36 C37 -2.0(18) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C36 C37 C38 C39 0.0(18) . . . . ?
C35 C34 C39 C38 -2.7(13) . . . . ?
P1 C34 C39 C38 175.0(7) . . . . ?
C37 C38 C39 C34 1.2(15) . . . . ?
C34 P1 C40 C45 -16.7(7) . . . . ?
C46 P1 C40 C45 -135.7(6) . . . . ?
C52 P1 C40 C45 104.5(7) . . . . ?
C34 P1 C40 C41 161.3(6) . . . . ?
C46 P1 C40 C41 42.3(7) . . . . ?
C52 P1 C40 C41 -77.5(7) . . . . ?
C45 C40 C41 C42 -0.5(12) . . . . ?
P1 C40 C41 C42 -178.5(7) . . . . ?
C40 C41 C42 C43 0.9(14) . . . . ?
C41 C42 C43 C44 -1.0(16) . . . . ?
C42 C43 C44 C45 0.5(17) . . . . ?
C41 C40 C45 C44 0.1(12) . . . . ?
P1 C40 C45 C44 178.0(7) . . . . ?
C43 C44 C45 C40 -0.1(15) . . . . ?
C34 P1 C46 C51 -86.8(7) . . . . ?
C52 P1 C46 C51 153.0(6) . . . . ?
C40 P1 C46 C51 32.3(7) . . . . ?
C34 P1 C46 C47 89.0(6) . . . . ?
C52 P1 C46 C47 -31.3(7) . . . . ?
C40 P1 C46 C47 -151.9(6) . . . . ?
C51 C46 C47 C48 -0.8(11) . . . . ?
P1 C46 C47 C48 -176.4(6) . . . . ?
C46 C47 C48 C49 0.1(12) . . . . ?
C47 C48 C49 C50 -0.2(14) . . . . ?
C48 C49 C50 C51 0.9(14) . . . . ?
C47 C46 C51 C50 1.5(12) . . . . ?
P1 C46 C51 C50 177.1(6) . . . . ?
C49 C50 C51 C46 -1.5(13) . . . . ?
C34 P1 C52 C53 -29.5(7) . . . . ?
C46 P1 C52 C53 90.1(7) . . . . ?
C40 P1 C52 C53 -150.0(6) . . . . ?
C34 P1 C52 C57 152.6(6) . . . . ?
C46 P1 C52 C57 -87.8(6) . . . . ?
C40 P1 C52 C57 32.1(7) . . . . ?
C57 C52 C53 C54 0.2(12) . . . . ?
P1 C52 C53 C54 -177.7(7) . . . . ?
C52 C53 C54 C55 -0.6(15) . . . . ?
C53 C54 C55 C56 -0.3(15) . . . . ?
C54 C55 C56 C57 1.6(14) . . . . ?
C55 C56 C57 C52 -2.0(12) . . . . ?
C53 C52 C57 C56 1.0(11) . . . . ?
P1 C52 C57 C56 179.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.119

_shelxl_version_number           2014-7

####################################################################### 
# 
# 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_I4TEPM-Ph4PI
_database_code_depnum_ccdc_archive 'CCDC 1582934'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H16 I4, C24 H20 P, I'
_chemical_formula_sum            'C57 H36 I5 P'
_chemical_formula_weight         1386.33

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'


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

_cell_length_a                   17.4190(11)
_cell_length_b                   17.3989(8)
_cell_length_c                   34.9081(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.638(6)
_cell_angle_gamma                90
_cell_volume                     10579.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5826
_cell_measurement_theta_min      4.5670
_cell_measurement_theta_max      25.8230
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             5264
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.29830
_exptl_absorpt_correction_T_max  1.00000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
;
Enhance (Mo) X-ray Source
;
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426?
_diffrn_reflns_number            26629
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.251
_diffrn_reflns_theta_max         27.000
_reflns_number_total             10852
_reflns_number_gt                6446
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_structure_solution    
;
SHELXS-2014/7 (Sheldrick, 2014)
;
_computing_structure_refinement  
;
SHELXL-2014/7 (Sheldrick, 2014)
;
_computing_molecular_graphics    
;
Mercury (Bruno et al., 2002)
;
_computing_publication_material  
;
SHELXL-2014/7 (Sheldrick, 2013) and PLATON (Spek, 2003)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+45.8039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10852
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.36600(4) 0.12525(4) 0.11709(2) 0.0839(2) Uani 1 1 d . . . . .
I2 I 0.23724(4) 0.11700(4) 0.18854(2) 0.0776(2) Uani 1 1 d . . . . .
I3 I -0.13889(5) -0.22252(5) 0.55391(3) 0.1042(3) Uani 1 1 d . . . . .
I4 I -0.48573(5) 0.09285(4) 0.17974(2) 0.0891(3) Uani 1 1 d . . . . .
I5 I -0.13163(4) 0.49021(4) 0.54748(2) 0.0824(2) Uani 1 1 d . . . . .
C1 C -0.1289(4) 0.1288(4) 0.3656(3) 0.055(2) Uani 1 1 d . . . . .
C2 C -0.0573(4) 0.1267(4) 0.3396(3) 0.057(2) Uani 1 1 d . . . . .
C3 C -0.0421(5) 0.1895(5) 0.3160(3) 0.071(3) Uani 1 1 d . . . . .
H3 H -0.0724 0.2333 0.3181 0.086 Uiso 1 1 calc R U . . .
C4 C 0.0150(6) 0.1889(5) 0.2903(3) 0.084(3) Uani 1 1 d . . . . .
H4 H 0.0255 0.2326 0.2760 0.101 Uiso 1 1 calc R U . . .
C5 C 0.0581(5) 0.1223(5) 0.2852(3) 0.067(2) Uani 1 1 d . . . . .
C6 C 0.0412(5) 0.0591(5) 0.3074(3) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.0692 0.0140 0.3042 0.095 Uiso 1 1 calc R U . . .
C7 C -0.0154(5) 0.0612(5) 0.3338(3) 0.073(3) Uani 1 1 d . . . . .
H7 H -0.0259 0.0175 0.3482 0.088 Uiso 1 1 calc R U . . .
C8 C 0.1152(6) 0.1197(5) 0.2567(3) 0.074(3) Uani 1 1 d . . . . .
C9 C 0.1602(6) 0.1190(6) 0.2316(3) 0.082(3) Uani 1 1 d . . . . .
C10 C -0.1291(4) 0.0627(4) 0.3955(3) 0.055(2) Uani 1 1 d . . . . .
C11 C -0.0662(5) 0.0545(6) 0.4198(3) 0.070(2) Uani 1 1 d . . . . .
H11 H -0.0233 0.0854 0.4162 0.085 Uiso 1 1 calc R U . . .
C12 C -0.0660(5) 0.0014(6) 0.4490(3) 0.076(3) Uani 1 1 d . . . . .
H12 H -0.0226 -0.0038 0.4645 0.091 Uiso 1 1 calc R U . . .
C13 C -0.1295(5) -0.0442(5) 0.4557(3) 0.069(2) Uani 1 1 d . . . . .
C14 C -0.1922(6) -0.0350(6) 0.4316(4) 0.099(4) Uani 1 1 d . . . . .
H14 H -0.2357 -0.0648 0.4355 0.119 Uiso 1 1 calc R U . . .
C15 C -0.1916(5) 0.0176(6) 0.4018(3) 0.085(3) Uani 1 1 d . . . . .
H15 H -0.2345 0.0221 0.3859 0.101 Uiso 1 1 calc R U . . .
C16 C -0.1302(6) -0.0960(6) 0.4874(4) 0.085(3) Uani 1 1 d . . . . .
C17 C -0.1341(7) -0.1399(6) 0.5120(4) 0.096(3) Uani 1 1 d . . . . .
C18 C -0.1957(4) 0.1238(4) 0.3369(3) 0.056(2) Uani 1 1 d . . . . .
C19 C -0.2094(5) 0.0562(4) 0.3171(3) 0.072(3) Uani 1 1 d . . . . .
H19 H -0.1818 0.0123 0.3237 0.087 Uiso 1 1 calc R U . . .
C20 C -0.2623(5) 0.0524(5) 0.2881(3) 0.069(2) Uani 1 1 d . . . . .
H20 H -0.2703 0.0058 0.2757 0.083 Uiso 1 1 calc R U . . .
C21 C -0.3040(5) 0.1152(5) 0.2769(3) 0.068(2) Uani 1 1 d . . . . .
C22 C -0.2894(6) 0.1843(5) 0.2950(3) 0.079(3) Uani 1 1 d . . . . .
H22 H -0.3146 0.2287 0.2871 0.094 Uiso 1 1 calc R U . . .
C23 C -0.2368(5) 0.1874(5) 0.3252(3) 0.067(2) Uani 1 1 d . . . . .
H23 H -0.2291 0.2338 0.3380 0.080 Uiso 1 1 calc R U . . .
C24 C -0.3591(6) 0.1088(5) 0.2459(3) 0.073(3) Uani 1 1 d . . . . .
C25 C -0.4025(7) 0.1010(5) 0.2205(3) 0.088(3) Uani 1 1 d . . . . .
C26 C -0.1337(4) 0.2004(4) 0.3916(3) 0.056(2) Uani 1 1 d . . . . .
C27 C -0.1992(5) 0.2147(5) 0.4119(3) 0.061(2) Uani 1 1 d . . . . .
H27 H -0.2425 0.1848 0.4071 0.074 Uiso 1 1 calc R U . . .
C28 C -0.2031(5) 0.2717(5) 0.4392(3) 0.065(2) Uani 1 1 d . . . . .
H28 H -0.2486 0.2807 0.4521 0.078 Uiso 1 1 calc R U . . .
C29 C -0.1378(5) 0.3159(5) 0.4472(3) 0.065(2) Uani 1 1 d . . . . .
C30 C -0.0723(5) 0.3031(5) 0.4262(3) 0.082(3) Uani 1 1 d . . . . .
H30 H -0.0291 0.3334 0.4306 0.099 Uiso 1 1 calc R U . . .
C31 C -0.0698(5) 0.2462(5) 0.3986(3) 0.078(3) Uani 1 1 d . . . . .
H31 H -0.0252 0.2385 0.3847 0.094 Uiso 1 1 calc R U . . .
C32 C -0.1381(5) 0.3696(5) 0.4786(3) 0.073(3) Uani 1 1 d . . . . .
C33 C -0.1363(6) 0.4134(6) 0.5047(3) 0.079(3) Uani 1 1 d . . . . .
P1 P 0.50102(13) 0.26352(12) 0.37721(7) 0.0638(6) Uani 1 1 d . . . . .
C34 C 0.4422(6) 0.2106(5) 0.3436(3) 0.077(3) Uani 1 1 d . . . . .
C35 C 0.4785(7) 0.1729(6) 0.3132(3) 0.096(3) Uani 1 1 d . . . . .
H35 H 0.5315 0.1732 0.3105 0.115 Uiso 1 1 calc R U . . .
C36 C 0.4292(12) 0.1345(7) 0.2870(4) 0.129(6) Uani 1 1 d . . . . .
H36 H 0.4502 0.1093 0.2661 0.155 Uiso 1 1 calc R U . . .
C37 C 0.3525(13) 0.1339(8) 0.2918(6) 0.145(9) Uani 1 1 d . . . . .
H37 H 0.3215 0.1089 0.2739 0.174 Uiso 1 1 calc R U . . .
C38 C 0.3205(10) 0.1679(7) 0.3215(6) 0.142(7) Uani 1 1 d . . . . .
H38 H 0.2675 0.1653 0.3244 0.170 Uiso 1 1 calc R U . . .
C39 C 0.3641(6) 0.2070(5) 0.3480(4) 0.105(4) Uani 1 1 d . . . . .
H39 H 0.3410 0.2309 0.3688 0.127 Uiso 1 1 calc R U . . .
C40 C 0.4425(5) 0.3267(6) 0.4038(3) 0.070(2) Uani 1 1 d . . . . .
C41 C 0.3960(8) 0.3002(9) 0.4319(5) 0.126(5) Uani 1 1 d . . . . .
H41 H 0.3970 0.2483 0.4382 0.152 Uiso 1 1 calc R U . . .
C42 C 0.3464(8) 0.3501(12) 0.4517(5) 0.132(5) Uani 1 1 d . . . . .
H42 H 0.3149 0.3326 0.4712 0.158 Uiso 1 1 calc R U . . .
C43 C 0.3469(8) 0.4254(11) 0.4408(5) 0.125(5) Uani 1 1 d . . . . .
H43 H 0.3139 0.4588 0.4533 0.150 Uiso 1 1 calc R U . . .
C44 C 0.3909(8) 0.4543(8) 0.4137(5) 0.113(4) Uani 1 1 d . . . . .
H44 H 0.3885 0.5060 0.4071 0.135 Uiso 1 1 calc R U . . .
C45 C 0.4410(6) 0.4044(6) 0.3955(3) 0.088(3) Uani 1 1 d . . . . .
H45 H 0.4744 0.4239 0.3773 0.106 Uiso 1 1 calc R U . . .
C46 C 0.5704(5) 0.3180(4) 0.3508(3) 0.064(2) Uani 1 1 d . . . . .
C47 C 0.5504(7) 0.3453(5) 0.3147(4) 0.088(3) Uani 1 1 d . . . . .
H47 H 0.5027 0.3338 0.3039 0.106 Uiso 1 1 calc R U . . .
C48 C 0.6030(9) 0.3904(6) 0.2948(4) 0.109(4) Uani 1 1 d . . . . .
H48 H 0.5913 0.4087 0.2705 0.131 Uiso 1 1 calc R U . . .
C49 C 0.6718(9) 0.4070(6) 0.3118(5) 0.106(4) Uani 1 1 d . . . . .
H49 H 0.7072 0.4366 0.2985 0.127 Uiso 1 1 calc R U . . .
C50 C 0.6903(7) 0.3818(6) 0.3476(4) 0.095(4) Uani 1 1 d . . . . .
H50 H 0.7372 0.3956 0.3586 0.114 Uiso 1 1 calc R U . . .
C51 C 0.6402(5) 0.3359(5) 0.3677(3) 0.076(3) Uani 1 1 d . . . . .
H51 H 0.6530 0.3176 0.3919 0.091 Uiso 1 1 calc R U . . .
C52 C 0.5503(5) 0.1985(5) 0.4093(3) 0.066(2) Uani 1 1 d . . . . .
C53 C 0.5684(6) 0.2209(6) 0.4462(3) 0.092(3) Uani 1 1 d . . . . .
H53 H 0.5533 0.2688 0.4552 0.111 Uiso 1 1 calc R U . . .
C54 C 0.6088(7) 0.1719(9) 0.4696(4) 0.109(4) Uani 1 1 d . . . . .
H54 H 0.6236 0.1882 0.4939 0.130 Uiso 1 1 calc R U . . .
C55 C 0.6276(6) 0.1008(8) 0.4581(5) 0.103(4) Uani 1 1 d . . . . .
H55 H 0.6521 0.0670 0.4749 0.124 Uiso 1 1 calc R U . . .
C56 C 0.6105(6) 0.0787(6) 0.4217(4) 0.092(3) Uani 1 1 d . . . . .
H56 H 0.6259 0.0306 0.4130 0.111 Uiso 1 1 calc R U . . .
C57 C 0.5709(5) 0.1264(5) 0.3977(3) 0.079(3) Uani 1 1 d . . . . .
H57 H 0.5577 0.1098 0.3732 0.095 Uiso 1 1 calc R U . . .


_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
I1 I2 3.3758(10) . ?
I2 C9 2.026(12) . ?
I3 C17 2.054(13) . ?
I3 I1 3.4470(10) 3_445 ?
I4 C25 2.025(11) . ?
I4 I1 3.4126(10) 1_455 ?
I5 C33 2.006(11) . ?
I5 I1 3.3807(9) 3_455 ?
C1 C18 1.530(11) . ?
C1 C26 1.543(11) . ?
C1 C2 1.549(12) . ?
C1 C10 1.555(11) . ?
C2 C7 1.371(11) . ?
C2 C3 1.397(12) . ?
C3 C4 1.347(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(13) . ?
C5 C8 1.413(14) . ?
C6 C7 1.359(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.184(14) . ?
C10 C15 1.361(12) . ?
C10 C11 1.385(11) . ?
C11 C12 1.377(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(13) . ?
C13 C16 1.430(15) . ?
C14 C15 1.385(14) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.150(14) . ?
C18 C23 1.377(10) . ?
C18 C19 1.383(11) . ?
C19 C20 1.361(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(12) . ?
C21 C24 1.443(13) . ?
C22 C23 1.390(12) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.167(13) . ?
C26 C27 1.375(11) . ?
C26 C31 1.388(11) . ?
C27 C28 1.377(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(13) . ?
C29 C32 1.439(13) . ?
C30 C31 1.383(12) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.187(13) . ?
P1 C40 1.769(10) . ?
P1 C46 1.799(9) . ?
P1 C52 1.802(9) . ?
P1 C34 1.803(9) . ?
C34 C39 1.372(15) . ?
C34 C35 1.402(15) . ?
C35 C36 1.414(16) . ?
C35 H35 0.9300 . ?
C36 C37 1.35(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.32(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.372(17) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.360(18) . ?
C40 C45 1.383(13) . ?
C41 C42 1.411(19) . ?
C41 H41 0.9300 . ?
C42 C43 1.36(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.32(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(16) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.380(12) . ?
C46 C47 1.388(13) . ?
C47 C48 1.396(16) . ?
C47 H47 0.9300 . ?
C48 C49 1.362(18) . ?
C48 H48 0.9300 . ?
C49 C50 1.358(17) . ?
C49 H49 0.9300 . ?
C50 C51 1.381(15) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.366(13) . ?
C52 C53 1.381(13) . ?
C53 C54 1.369(15) . ?
C53 H53 0.9300 . ?
C54 C55 1.342(17) . ?
C54 H54 0.9300 . ?
C55 C56 1.358(17) . ?
C55 H55 0.9300 . ?
C56 C57 1.360(13) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?

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
C9 I2 I1 176.6(3) . . ?
C17 I3 I1 173.1(4) . 3_445 ?
C25 I4 I1 165.8(3) . 1_455 ?
C33 I5 I1 176.3(3) . 3_455 ?
C18 C1 C26 112.7(6) . . ?
C18 C1 C2 103.1(7) . . ?
C26 C1 C2 114.3(6) . . ?
C18 C1 C10 113.0(6) . . ?
C26 C1 C10 101.6(7) . . ?
C2 C1 C10 112.6(6) . . ?
C7 C2 C3 117.2(8) . . ?
C7 C2 C1 122.7(8) . . ?
C3 C2 C1 119.1(7) . . ?
C4 C3 C2 122.3(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.7(9) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 118.2(9) . . ?
C6 C5 C8 121.6(8) . . ?
C4 C5 C8 120.1(9) . . ?
C7 C6 C5 121.4(8) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 121.0(9) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 C5 176.5(10) . . ?
C8 C9 I2 179.6(9) . . ?
C15 C10 C11 118.0(8) . . ?
C15 C10 C1 123.0(7) . . ?
C11 C10 C1 118.6(7) . . ?
C12 C11 C10 121.2(9) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.9(8) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 117.4(9) . . ?
C14 C13 C16 122.1(9) . . ?
C12 C13 C16 120.4(9) . . ?
C13 C14 C15 121.4(9) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 121.0(9) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C13 176.1(13) . . ?
C16 C17 I3 177.0(12) . . ?
C23 C18 C19 116.7(7) . . ?
C23 C18 C1 122.4(7) . . ?
C19 C18 C1 120.1(7) . . ?
C20 C19 C18 121.6(7) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 121.7(8) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.1(8) . . ?
C20 C21 C24 119.9(8) . . ?
C22 C21 C24 121.9(8) . . ?
C21 C22 C23 119.9(8) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 121.9(8) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C21 177.5(11) . . ?
C24 C25 I4 174.2(11) . . ?
C27 C26 C31 118.3(8) . . ?
C27 C26 C1 120.1(7) . . ?
C31 C26 C1 121.2(8) . . ?
C26 C27 C28 122.4(8) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 119.2(8) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 118.7(8) . . ?
C30 C29 C32 121.3(8) . . ?
C28 C29 C32 119.9(9) . . ?
C29 C30 C31 121.2(8) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C26 120.2(9) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C33 C32 C29 178.2(10) . . ?
C32 C33 I5 177.9(10) . . ?
C40 P1 C46 109.6(4) . . ?
C40 P1 C52 109.8(5) . . ?
C46 P1 C52 109.3(4) . . ?
C40 P1 C34 109.4(5) . . ?
C46 P1 C34 108.4(5) . . ?
C52 P1 C34 110.3(4) . . ?
C39 C34 C35 121.4(10) . . ?
C39 C34 P1 120.4(10) . . ?
C35 C34 P1 118.2(9) . . ?
C34 C35 C36 115.7(13) . . ?
C34 C35 H35 122.1 . . ?
C36 C35 H35 122.1 . . ?
C37 C36 C35 121.2(16) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 121.4(14) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 121.0(17) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C38 119.2(15) . . ?
C34 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C45 118.1(11) . . ?
C41 C40 P1 121.3(9) . . ?
C45 C40 P1 120.6(9) . . ?
C40 C41 C42 121.2(15) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 116.7(15) . . ?
C43 C42 H42 121.7 . . ?
C41 C42 H42 121.7 . . ?
C44 C43 C42 124.7(15) . . ?
C44 C43 H43 117.7 . . ?
C42 C43 H43 117.7 . . ?
C43 C44 C45 117.5(14) . . ?
C43 C44 H44 121.3 . . ?
C45 C44 H44 121.3 . . ?
C40 C45 C44 121.7(12) . . ?
C40 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C51 C46 C47 121.4(9) . . ?
C51 C46 P1 119.6(8) . . ?
C47 C46 P1 118.8(7) . . ?
C46 C47 C48 118.9(11) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
C49 C48 C47 118.9(12) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C50 C49 C48 122.0(12) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C49 C50 C51 120.6(11) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 118.2(11) . . ?
C46 C51 H51 120.9 . . ?
C50 C51 H51 120.9 . . ?
C57 C52 C53 118.4(9) . . ?
C57 C52 P1 121.2(8) . . ?
C53 C52 P1 120.3(8) . . ?
C54 C53 C52 119.4(11) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C54 C53 121.5(12) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 119.2(11) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C55 C56 C57 120.5(12) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C52 120.8(11) . . ?
C56 C57 H57 119.6 . . ?
C52 C57 H57 119.6 . . ?

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
C18 C1 C2 C7 -99.5(9) . . . . ?
C26 C1 C2 C7 137.8(8) . . . . ?
C10 C1 C2 C7 22.6(11) . . . . ?
C18 C1 C2 C3 69.0(9) . . . . ?
C26 C1 C2 C3 -53.7(10) . . . . ?
C10 C1 C2 C3 -168.9(8) . . . . ?
C7 C2 C3 C4 -4.8(14) . . . . ?
C1 C2 C3 C4 -174.0(9) . . . . ?
C2 C3 C4 C5 3.7(16) . . . . ?
C3 C4 C5 C6 -0.9(16) . . . . ?
C3 C4 C5 C8 176.3(10) . . . . ?
C4 C5 C6 C7 -0.6(16) . . . . ?
C8 C5 C6 C7 -177.8(9) . . . . ?
C5 C6 C7 C2 -0.6(16) . . . . ?
C3 C2 C7 C6 3.2(14) . . . . ?
C1 C2 C7 C6 172.0(9) . . . . ?
C18 C1 C10 C15 -16.0(12) . . . . ?
C26 C1 C10 C15 105.0(10) . . . . ?
C2 C1 C10 C15 -132.3(9) . . . . ?
C18 C1 C10 C11 171.3(7) . . . . ?
C26 C1 C10 C11 -67.8(9) . . . . ?
C2 C1 C10 C11 54.9(10) . . . . ?
C15 C10 C11 C12 1.1(14) . . . . ?
C1 C10 C11 C12 174.2(8) . . . . ?
C10 C11 C12 C13 -1.6(15) . . . . ?
C11 C12 C13 C14 0.8(15) . . . . ?
C11 C12 C13 C16 -176.5(9) . . . . ?
C12 C13 C14 C15 0.3(17) . . . . ?
C16 C13 C14 C15 177.5(11) . . . . ?
C11 C10 C15 C14 0.0(16) . . . . ?
C1 C10 C15 C14 -172.8(10) . . . . ?
C13 C14 C15 C10 -0.7(18) . . . . ?
C26 C1 C18 C23 23.7(12) . . . . ?
C2 C1 C18 C23 -100.1(9) . . . . ?
C10 C1 C18 C23 138.1(9) . . . . ?
C26 C1 C18 C19 -166.4(8) . . . . ?
C2 C1 C18 C19 69.8(10) . . . . ?
C10 C1 C18 C19 -51.9(11) . . . . ?
C23 C18 C19 C20 -1.6(14) . . . . ?
C1 C18 C19 C20 -172.0(9) . . . . ?
C18 C19 C20 C21 0.6(16) . . . . ?
C19 C20 C21 C22 2.1(15) . . . . ?
C19 C20 C21 C24 179.5(9) . . . . ?
C20 C21 C22 C23 -3.7(15) . . . . ?
C24 C21 C22 C23 178.9(10) . . . . ?
C19 C18 C23 C22 -0.2(14) . . . . ?
C1 C18 C23 C22 170.1(9) . . . . ?
C21 C22 C23 C18 2.9(15) . . . . ?
C18 C1 C26 C27 53.5(10) . . . . ?
C2 C1 C26 C27 170.8(7) . . . . ?
C10 C1 C26 C27 -67.6(9) . . . . ?
C18 C1 C26 C31 -134.3(9) . . . . ?
C2 C1 C26 C31 -17.0(11) . . . . ?
C10 C1 C26 C31 104.5(9) . . . . ?
C31 C26 C27 C28 -1.0(13) . . . . ?
C1 C26 C27 C28 171.4(8) . . . . ?
C26 C27 C28 C29 -1.3(13) . . . . ?
C27 C28 C29 C30 3.0(13) . . . . ?
C27 C28 C29 C32 -172.9(9) . . . . ?
C28 C29 C30 C31 -2.3(15) . . . . ?
C32 C29 C30 C31 173.5(10) . . . . ?
C29 C30 C31 C26 -0.1(16) . . . . ?
C27 C26 C31 C30 1.7(14) . . . . ?
C1 C26 C31 C30 -170.6(9) . . . . ?
C40 P1 C34 C39 -17.1(9) . . . . ?
C46 P1 C34 C39 -136.6(8) . . . . ?
C52 P1 C34 C39 103.7(8) . . . . ?
C40 P1 C34 C35 163.5(8) . . . . ?
C46 P1 C34 C35 44.0(8) . . . . ?
C52 P1 C34 C35 -75.7(9) . . . . ?
C39 C34 C35 C36 2.6(15) . . . . ?
P1 C34 C35 C36 -178.0(8) . . . . ?
C34 C35 C36 C37 -1.0(18) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C35 C34 C39 C38 -2.2(15) . . . . ?
P1 C34 C39 C38 178.4(9) . . . . ?
C37 C38 C39 C34 -0.1(19) . . . . ?
C46 P1 C40 C41 -166.6(9) . . . . ?
C52 P1 C40 C41 -46.5(10) . . . . ?
C34 P1 C40 C41 74.7(10) . . . . ?
C46 P1 C40 C45 15.5(9) . . . . ?
C52 P1 C40 C45 135.6(8) . . . . ?
C34 P1 C40 C45 -103.2(8) . . . . ?
C45 C40 C41 C42 1.3(18) . . . . ?
P1 C40 C41 C42 -176.6(10) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C41 C40 C45 C44 -3.4(16) . . . . ?
P1 C40 C45 C44 174.6(9) . . . . ?
C43 C44 C45 C40 3.2(18) . . . . ?
C40 P1 C46 C51 88.6(8) . . . . ?
C52 P1 C46 C51 -31.8(8) . . . . ?
C34 P1 C46 C51 -152.1(7) . . . . ?
C40 P1 C46 C47 -87.2(8) . . . . ?
C52 P1 C46 C47 152.4(7) . . . . ?
C34 P1 C46 C47 32.1(8) . . . . ?
C51 C46 C47 C48 1.6(15) . . . . ?
P1 C46 C47 C48 177.3(8) . . . . ?
C46 C47 C48 C49 -1.0(17) . . . . ?
C47 C48 C49 C50 -0.7(19) . . . . ?
C48 C49 C50 C51 2.0(18) . . . . ?
C47 C46 C51 C50 -0.4(14) . . . . ?
P1 C46 C51 C50 -176.1(7) . . . . ?
C49 C50 C51 C46 -1.4(15) . . . . ?
C40 P1 C52 C57 151.1(8) . . . . ?
C46 P1 C52 C57 -88.7(8) . . . . ?
C34 P1 C52 C57 30.4(10) . . . . ?
C40 P1 C52 C53 -29.2(9) . . . . ?
C46 P1 C52 C53 91.1(9) . . . . ?
C34 P1 C52 C53 -149.8(9) . . . . ?
C57 C52 C53 C54 2.6(16) . . . . ?
P1 C52 C53 C54 -177.2(9) . . . . ?
C52 C53 C54 C55 -3.8(18) . . . . ?
C53 C54 C55 C56 4.3(19) . . . . ?
C54 C55 C56 C57 -3.7(18) . . . . ?
C55 C56 C57 C52 2.7(16) . . . . ?
C53 C52 C57 C56 -2.1(15) . . . . ?
P1 C52 C57 C56 177.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.109

_shelxl_version_number           2014-7

####################################################################### 
# 
# 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_I4TEPM-Ph4PCl
_database_code_depnum_ccdc_archive 'CCDC 1582933'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H16 I4, C24 H20 P, Cl'
_chemical_formula_sum            'C57 H36 Cl I4 P'
_chemical_formula_weight         1294.88

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'


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

_cell_length_a                   17.3730(6)
_cell_length_b                   17.4497(7)
_cell_length_c                   33.5122(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.168(4)
_cell_angle_gamma                90
_cell_volume                     10159.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6185
_cell_measurement_theta_min      4.6370
_cell_measurement_theta_max      27.3420

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             4976
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.70163
_exptl_absorpt_correction_T_max  1.00000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
;
Enhance (Mo) X-ray Source
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            22677
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         4.261
_diffrn_reflns_theta_max         26.999
_reflns_number_total             11108
_reflns_number_gt                7817
_reflns_threshold_expression     'I > 2σ(I)'


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_structure_solution    
;
SHELXS-2014/7 (Sheldrick, 2014)
;
_computing_structure_refinement  
;
SHELXL-2014/7 (Sheldrick, 2014)
;
_computing_molecular_graphics    
;
Mercury (Bruno et al., 2002)
;
_computing_publication_material  
;
SHELXL-2014/7 (Sheldrick, 2013) and PLATON (Spek, 2003)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+24.7408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11060
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.49026(3) 0.40527(3) 0.17492(2) 0.06490(16) Uani 1 1 d . . . . .
I2 I 0.13996(3) 0.72814(3) 0.55890(2) 0.07770(18) Uani 1 1 d . . . . .
I3 I -0.24861(3) 0.37974(3) 0.18170(2) 0.06238(15) Uani 1 1 d . . . . .
I4 I 0.12653(3) 0.00174(3) 0.55144(2) 0.06416(16) Uani 1 1 d . . . . .
P1 P 0.00054(10) 0.76170(10) 0.37824(5) 0.0498(4) Uani 1 1 d . . . . .
Cl1 Cl 0.62562(8) 0.37289(8) 0.11572(3) 0.0422(3) Uani 1 1 d . . . . .
C1 C 0.1284(3) 0.3715(3) 0.36549(18) 0.0433(13) Uani 1 1 d . . . . .
C2 C 0.1956(3) 0.3750(3) 0.33515(18) 0.0439(13) Uani 1 1 d . . . . .
C3 C 0.2111(4) 0.4438(4) 0.3157(2) 0.0555(16) Uani 1 1 d . . . . .
H19 H 0.1840 0.4877 0.3227 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2663(4) 0.4476(4) 0.2862(2) 0.0588(17) Uani 1 1 d . . . . .
H20 H 0.2768 0.4945 0.2741 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3060(4) 0.3833(4) 0.2743(2) 0.0524(15) Uani 1 1 d . . . . .
C6 C 0.2892(4) 0.3152(4) 0.2927(2) 0.0589(17) Uani 1 1 d . . . . .
H22 H 0.3149 0.2709 0.2848 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2350(4) 0.3110(4) 0.32260(19) 0.0513(15) Uani 1 1 d . . . . .
H23 H 0.2249 0.2639 0.3345 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3621(4) 0.3908(4) 0.2432(2) 0.0623(18) Uani 1 1 d . . . . .
C9 C 0.4066(4) 0.4000(4) 0.2168(2) 0.0646(19) Uani 1 1 d . . . . .
C10 C 0.1295(3) 0.4376(4) 0.39568(17) 0.0445(13) Uani 1 1 d . . . . .
C11 C 0.0667(4) 0.4494(5) 0.4197(2) 0.0592(17) Uani 1 1 d . . . . .
H27 H 0.0227 0.4200 0.4156 0.071 Uiso 1 1 calc R U . . .
C12 C 0.0669(4) 0.5039(5) 0.4501(2) 0.0632(19) Uani 1 1 d . . . . .
H28 H 0.0226 0.5117 0.4651 0.076 Uiso 1 1 calc R U . . .
C13 C 0.1313(4) 0.5459(4) 0.4581(2) 0.0593(17) Uani 1 1 d . . . . .
C14 C 0.1948(4) 0.5352(5) 0.4344(2) 0.071(2) Uani 1 1 d . . . . .
H30 H 0.2389 0.5643 0.4388 0.085 Uiso 1 1 calc R U . . .
C15 C 0.1937(4) 0.4813(4) 0.4039(2) 0.0645(19) Uani 1 1 d . . . . .
H31 H 0.2377 0.4745 0.3885 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1323(5) 0.6006(5) 0.4905(2) 0.072(2) Uani 1 1 d . . . . .
C17 C 0.1352(5) 0.6450(5) 0.5171(2) 0.073(2) Uani 1 1 d . . . . .
C18 C 0.0568(3) 0.3734(3) 0.33751(18) 0.0450(13) Uani 1 1 d . . . . .
C19 C 0.0165(4) 0.4390(4) 0.3302(2) 0.0554(16) Uani 1 1 d . . . . .
H7 H 0.0291 0.4830 0.3444 0.067 Uiso 1 1 calc R U . . .
C20 C -0.0420(4) 0.4427(4) 0.3026(2) 0.0618(18) Uani 1 1 d . . . . .
H6 H -0.0681 0.4885 0.2984 0.074 Uiso 1 1 calc R U . . .
C21 C -0.0621(4) 0.3769(4) 0.2808(2) 0.0547(16) Uani 1 1 d . . . . .
C22 C -0.0197(4) 0.3111(4) 0.2874(2) 0.0628(18) Uani 1 1 d . . . . .
H4 H -0.0316 0.2670 0.2731 0.075 Uiso 1 1 calc R U . . .
C23 C 0.0396(4) 0.3090(4) 0.3145(2) 0.0568(16) Uani 1 1 d . . . . .
H3 H 0.0684 0.2645 0.3175 0.068 Uiso 1 1 calc R U . . .
C24 C -0.1223(4) 0.3786(4) 0.2512(2) 0.0615(18) Uani 1 1 d . . . . .
C25 C -0.1682(4) 0.3791(5) 0.2247(2) 0.068(2) Uani 1 1 d . . . . .
C26 C 0.1318(3) 0.2991(4) 0.39237(18) 0.0459(14) Uani 1 1 d . . . . .
C27 C 0.0682(4) 0.2559(4) 0.4008(2) 0.0617(18) Uani 1 1 d . . . . .
H15 H 0.0223 0.2660 0.3875 0.074 Uiso 1 1 calc R U . . .
C28 C 0.0707(4) 0.1977(4) 0.4287(2) 0.0635(19) Uani 1 1 d . . . . .
H14 H 0.0271 0.1681 0.4332 0.076 Uiso 1 1 calc R U . . .
C29 C 0.1372(4) 0.1829(4) 0.45002(19) 0.0537(15) Uani 1 1 d . . . . .
C30 C 0.2024(4) 0.2255(4) 0.44097(19) 0.0541(16) Uani 1 1 d . . . . .
H12 H 0.2485 0.2154 0.4542 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1998(3) 0.2818(4) 0.41313(19) 0.0511(15) Uani 1 1 d . . . . .
H11 H 0.2441 0.3096 0.4077 0.061 Uiso 1 1 calc R U . . .
C32 C 0.1372(4) 0.1259(4) 0.4820(2) 0.0633(18) Uani 1 1 d . . . . .
C33 C 0.1322(4) 0.0820(4) 0.5087(2) 0.0664(19) Uani 1 1 d . . . . .
C34 C 0.0602(4) 0.7098(4) 0.3439(2) 0.0583(17) Uani 1 1 d . . . . .
C35 C 0.1375(4) 0.7044(4) 0.3494(3) 0.072(2) Uani 1 1 d . . . . .
H35 H 0.1608 0.7266 0.3716 0.086 Uiso 1 1 calc R U . . .
C36 C 0.1813(6) 0.6652(6) 0.3214(4) 0.099(3) Uani 1 1 d . . . . .
H36 H 0.2344 0.6634 0.3246 0.118 Uiso 1 1 calc R U . . .
C37 C 0.1499(8) 0.6308(6) 0.2907(4) 0.099(4) Uani 1 1 d . . . . .
H37 H 0.1808 0.6040 0.2729 0.118 Uiso 1 1 calc R U . . .
C38 C 0.0735(8) 0.6339(5) 0.2846(2) 0.098(4) Uani 1 1 d . . . . .
H38 H 0.0527 0.6091 0.2625 0.118 Uiso 1 1 calc R U . . .
C39 C 0.0236(5) 0.6736(5) 0.3109(2) 0.075(2) Uani 1 1 d . . . . .
H39 H -0.0293 0.6759 0.3068 0.090 Uiso 1 1 calc R U . . .
C40 C -0.0486(4) 0.6962(4) 0.4108(2) 0.0585(17) Uani 1 1 d . . . . .
C41 C -0.0705(4) 0.6251(4) 0.3967(2) 0.0638(18) Uani 1 1 d . . . . .
H41 H -0.0583 0.6101 0.3709 0.077 Uiso 1 1 calc R U . . .
C42 C -0.1111(5) 0.5763(5) 0.4219(3) 0.081(2) Uani 1 1 d . . . . .
H42 H -0.1258 0.5282 0.4128 0.098 Uiso 1 1 calc R U . . .
C43 C -0.1292(5) 0.5976(6) 0.4589(3) 0.090(3) Uani 1 1 d . . . . .
H43 H -0.1572 0.5645 0.4750 0.108 Uiso 1 1 calc R U . . .
C44 C -0.1072(6) 0.6667(6) 0.4734(3) 0.090(3) Uani 1 1 d . . . . .
H44 H -0.1201 0.6803 0.4993 0.107 Uiso 1 1 calc R U . . .
C45 C -0.0658(5) 0.7176(5) 0.4499(2) 0.082(2) Uani 1 1 d . . . . .
H45 H -0.0500 0.7647 0.4599 0.098 Uiso 1 1 calc R U . . .
C46 C 0.0593(4) 0.8260(4) 0.4057(2) 0.0596(17) Uani 1 1 d . . . . .
C47 C 0.1067(5) 0.7984(6) 0.4358(3) 0.088(3) Uani 1 1 d . . . . .
H47 H 0.1053 0.7470 0.4432 0.106 Uiso 1 1 calc R U . . .
C48 C 0.1567(6) 0.8498(9) 0.4550(3) 0.112(4) Uani 1 1 d . . . . .
H48 H 0.1895 0.8327 0.4751 0.134 Uiso 1 1 calc R U . . .
C49 C 0.1570(6) 0.9260(8) 0.4438(4) 0.105(4) Uani 1 1 d . . . . .
H49 H 0.1905 0.9598 0.4565 0.126 Uiso 1 1 calc R U . . .
C50 C 0.1117(6) 0.9512(7) 0.4161(3) 0.094(3) Uani 1 1 d . . . . .
H50 H 0.1127 1.0029 0.4093 0.113 Uiso 1 1 calc R U . . .
C51 C 0.0612(4) 0.9019(5) 0.3963(3) 0.070(2) Uani 1 1 d . . . . .
H51 H 0.0287 0.9209 0.3766 0.084 Uiso 1 1 calc R U . . .
C52 C -0.0697(4) 0.8168(4) 0.3512(2) 0.0520(15) Uani 1 1 d . . . . .
C53 C -0.1384(4) 0.8327(4) 0.3683(2) 0.0636(18) Uani 1 1 d . . . . .
H53 H -0.1504 0.8126 0.3932 0.076 Uiso 1 1 calc R U . . .
C54 C -0.1915(5) 0.8798(5) 0.3480(3) 0.080(2) Uani 1 1 d . . . . .
H54 H -0.2386 0.8921 0.3595 0.096 Uiso 1 1 calc R U . . .
C55 C -0.1723(6) 0.9074(5) 0.3107(3) 0.089(3) Uani 1 1 d . . . . .
H55 H -0.2074 0.9384 0.2972 0.107 Uiso 1 1 calc R U . . .
C56 C -0.1054(6) 0.8913(5) 0.2933(3) 0.082(2) Uani 1 1 d . . . . .
H56 H -0.0949 0.9100 0.2679 0.098 Uiso 1 1 calc R U . . .
C57 C -0.0504(5) 0.8458(5) 0.3136(2) 0.073(2) Uani 1 1 d . . . . .
H57 H -0.0027 0.8355 0.3022 0.087 Uiso 1 1 calc R U . . .


_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
I1 C9 2.026(7) . ?
I1 Cl1 3.1326(14) . ?
I2 C17 2.019(8) . ?
I2 Cl1 3.1734(15) 3_455 ?
I3 C25 2.004(7) . ?
I3 Cl1 3.1064(14) 1_455 ?
I4 C33 2.005(7) . ?
I4 Cl1 3.1137(14) 3_445 ?
P1 C46 1.772(7) . ?
P1 C34 1.795(7) . ?
P1 C52 1.796(7) . ?
P1 C40 1.798(7) . ?
C1 C10 1.534(8) . ?
C1 C2 1.551(8) . ?
C1 C26 1.553(8) . ?
C1 C18 1.556(8) . ?
C2 C7 1.378(8) . ?
C2 C3 1.392(8) . ?
C3 C4 1.381(9) . ?
C3 H19 0.9300 . ?
C4 C5 1.378(9) . ?
C4 H20 0.9300 . ?
C5 C6 1.370(9) . ?
C5 C8 1.436(10) . ?
C6 C7 1.380(9) . ?
C6 H22 0.9300 . ?
C7 H23 0.9300 . ?
C8 C9 1.185(10) . ?
C10 C11 1.373(8) . ?
C10 C15 1.379(9) . ?
C11 C12 1.392(10) . ?
C11 H27 0.9300 . ?
C12 C13 1.366(10) . ?
C12 H28 0.9300 . ?
C13 C14 1.372(10) . ?
C13 C16 1.447(11) . ?
C14 C15 1.389(10) . ?
C14 H30 0.9300 . ?
C15 H31 0.9300 . ?
C16 C17 1.181(10) . ?
C18 C19 1.364(9) . ?
C18 C23 1.394(9) . ?
C19 C20 1.372(9) . ?
C19 H7 0.9300 . ?
C20 C21 1.404(10) . ?
C20 H6 0.9300 . ?
C21 C22 1.382(9) . ?
C21 C24 1.441(10) . ?
C22 C23 1.371(9) . ?
C22 H4 0.9300 . ?
C23 H3 0.9300 . ?
C24 C25 1.191(10) . ?
C26 C27 1.368(9) . ?
C26 C31 1.401(8) . ?
C27 C28 1.380(9) . ?
C27 H15 0.9300 . ?
C28 C29 1.381(9) . ?
C28 H14 0.9300 . ?
C29 C30 1.391(9) . ?
C29 C32 1.462(10) . ?
C30 C31 1.354(9) . ?
C30 H12 0.9300 . ?
C31 H11 0.9300 . ?
C32 C33 1.182(10) . ?
C34 C35 1.359(10) . ?
C34 C39 1.423(11) . ?
C35 C36 1.388(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.309(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.342(16) . ?
C37 H37 0.9300 . ?
C38 C39 1.418(12) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.380(10) . ?
C40 C45 1.395(10) . ?
C41 C42 1.392(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.333(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.355(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(12) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.361(11) . ?
C46 C47 1.388(11) . ?
C47 C48 1.402(14) . ?
C47 H47 0.9300 . ?
C48 C49 1.381(17) . ?
C48 H48 0.9300 . ?
C49 C50 1.293(15) . ?
C49 H49 0.9300 . ?
C50 C51 1.395(12) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.353(9) . ?
C52 C57 1.401(10) . ?
C53 C54 1.410(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.381(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.331(13) . ?
C55 H55 0.9300 . ?
C56 C57 1.415(11) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?

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
C9 I1 Cl1 166.4(2) . . ?
C17 I2 Cl1 170.2(2) . 3_455 ?
C25 I3 Cl1 177.4(2) . 1_455 ?
C33 I4 Cl1 176.8(2) . 3_445 ?
C46 P1 C34 108.6(3) . . ?
C46 P1 C52 108.2(3) . . ?
C34 P1 C52 109.8(3) . . ?
C46 P1 C40 111.2(4) . . ?
C34 P1 C40 110.1(3) . . ?
C52 P1 C40 108.9(3) . . ?
C10 C1 C2 113.3(5) . . ?
C10 C1 C26 103.3(5) . . ?
C2 C1 C26 112.6(5) . . ?
C10 C1 C18 113.0(5) . . ?
C2 C1 C18 101.9(5) . . ?
C26 C1 C18 113.3(5) . . ?
C7 C2 C3 117.3(6) . . ?
C7 C2 C1 122.9(5) . . ?
C3 C2 C1 119.2(5) . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H19 119.6 . . ?
C2 C3 H19 119.6 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H20 119.4 . . ?
C3 C4 H20 119.4 . . ?
C6 C5 C4 117.9(6) . . ?
C6 C5 C8 123.5(6) . . ?
C4 C5 C8 118.5(6) . . ?
C5 C6 C7 121.3(6) . . ?
C5 C6 H22 119.3 . . ?
C7 C6 H22 119.3 . . ?
C2 C7 C6 121.3(6) . . ?
C2 C7 H23 119.3 . . ?
C6 C7 H23 119.3 . . ?
C9 C8 C5 176.9(8) . . ?
C8 C9 I1 173.1(7) . . ?
C11 C10 C15 116.3(6) . . ?
C11 C10 C1 119.5(6) . . ?
C15 C10 C1 123.7(5) . . ?
C10 C11 C12 122.1(6) . . ?
C10 C11 H27 118.9 . . ?
C12 C11 H27 118.9 . . ?
C13 C12 C11 120.7(6) . . ?
C13 C12 H28 119.7 . . ?
C11 C12 H28 119.7 . . ?
C12 C13 C14 118.2(6) . . ?
C12 C13 C16 120.6(7) . . ?
C14 C13 C16 121.1(7) . . ?
C13 C14 C15 120.6(7) . . ?
C13 C14 H30 119.7 . . ?
C15 C14 H30 119.7 . . ?
C10 C15 C14 122.0(6) . . ?
C10 C15 H31 119.0 . . ?
C14 C15 H31 119.0 . . ?
C17 C16 C13 178.2(9) . . ?
C16 C17 I2 175.1(8) . . ?
C19 C18 C23 117.9(6) . . ?
C19 C18 C1 122.3(6) . . ?
C23 C18 C1 119.1(5) . . ?
C18 C19 C20 122.6(6) . . ?
C18 C19 H7 118.7 . . ?
C20 C19 H7 118.7 . . ?
C19 C20 C21 119.7(6) . . ?
C19 C20 H6 120.2 . . ?
C21 C20 H6 120.2 . . ?
C22 C21 C20 117.7(6) . . ?
C22 C21 C24 120.8(6) . . ?
C20 C21 C24 121.4(6) . . ?
C23 C22 C21 121.7(7) . . ?
C23 C22 H4 119.1 . . ?
C21 C22 H4 119.1 . . ?
C22 C23 C18 120.3(6) . . ?
C22 C23 H3 119.8 . . ?
C18 C23 H3 119.8 . . ?
C25 C24 C21 175.5(8) . . ?
C24 C25 I3 177.9(7) . . ?
C27 C26 C31 117.3(6) . . ?
C27 C26 C1 122.6(5) . . ?
C31 C26 C1 119.6(5) . . ?
C26 C27 C28 121.4(6) . . ?
C26 C27 H15 119.3 . . ?
C28 C27 H15 119.3 . . ?
C27 C28 C29 120.9(6) . . ?
C27 C28 H14 119.6 . . ?
C29 C28 H14 119.6 . . ?
C28 C29 C30 117.9(6) . . ?
C28 C29 C32 120.3(6) . . ?
C30 C29 C32 121.7(6) . . ?
C31 C30 C29 120.8(6) . . ?
C31 C30 H12 119.6 . . ?
C29 C30 H12 119.6 . . ?
C30 C31 C26 121.7(6) . . ?
C30 C31 H11 119.1 . . ?
C26 C31 H11 119.1 . . ?
C33 C32 C29 175.2(8) . . ?
C32 C33 I4 176.0(8) . . ?
C35 C34 C39 120.9(7) . . ?
C35 C34 P1 121.4(6) . . ?
C39 C34 P1 117.7(6) . . ?
C34 C35 C36 119.1(9) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 121.9(10) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 120.6(9) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 122.1(10) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 115.3(9) . . ?
C38 C39 H39 122.4 . . ?
C34 C39 H39 122.4 . . ?
C41 C40 C45 120.1(7) . . ?
C41 C40 P1 119.6(6) . . ?
C45 C40 P1 120.2(6) . . ?
C40 C41 C42 118.8(8) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C43 C42 C41 121.0(9) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.9(8) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C45 120.8(8) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 118.3(9) . . ?
C44 C45 H45 120.8 . . ?
C40 C45 H45 120.8 . . ?
C51 C46 C47 119.4(8) . . ?
C51 C46 P1 120.7(6) . . ?
C47 C46 P1 119.9(7) . . ?
C46 C47 C48 118.5(10) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C49 C48 C47 119.6(10) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C50 C49 C48 121.3(10) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 120.7(11) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 120.4(9) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C57 121.3(7) . . ?
C53 C52 P1 119.7(6) . . ?
C57 C52 P1 118.9(5) . . ?
C52 C53 C54 119.5(8) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 118.7(8) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C56 C55 C54 122.4(8) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C55 C56 C57 119.9(9) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C52 C57 C56 118.2(8) . . ?
C52 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C7 140.1(6) . . . . ?
C26 C1 C2 C7 23.4(8) . . . . ?
C18 C1 C2 C7 -98.3(6) . . . . ?
C10 C1 C2 C3 -48.3(7) . . . . ?
C26 C1 C2 C3 -165.0(6) . . . . ?
C18 C1 C2 C3 73.4(7) . . . . ?
C7 C2 C3 C4 -2.6(10) . . . . ?
C1 C2 C3 C4 -174.7(6) . . . . ?
C2 C3 C4 C5 1.9(11) . . . . ?
C3 C4 C5 C6 -0.1(11) . . . . ?
C3 C4 C5 C8 179.4(7) . . . . ?
C4 C5 C6 C7 -0.8(11) . . . . ?
C8 C5 C6 C7 179.7(7) . . . . ?
C3 C2 C7 C6 1.7(10) . . . . ?
C1 C2 C7 C6 173.5(6) . . . . ?
C5 C6 C7 C2 0.0(11) . . . . ?
C2 C1 C10 C11 168.8(5) . . . . ?
C26 C1 C10 C11 -69.1(7) . . . . ?
C18 C1 C10 C11 53.6(7) . . . . ?
C2 C1 C10 C15 -19.4(8) . . . . ?
C26 C1 C10 C15 102.6(7) . . . . ?
C18 C1 C10 C15 -134.6(6) . . . . ?
C15 C10 C11 C12 1.7(10) . . . . ?
C1 C10 C11 C12 174.1(6) . . . . ?
C10 C11 C12 C13 -2.6(11) . . . . ?
C11 C12 C13 C14 2.5(11) . . . . ?
C11 C12 C13 C16 -177.8(7) . . . . ?
C12 C13 C14 C15 -1.8(12) . . . . ?
C16 C13 C14 C15 178.5(7) . . . . ?
C11 C10 C15 C14 -1.0(11) . . . . ?
C1 C10 C15 C14 -173.0(7) . . . . ?
C13 C14 C15 C10 1.1(13) . . . . ?
C10 C1 C18 C19 23.1(8) . . . . ?
C2 C1 C18 C19 -98.7(7) . . . . ?
C26 C1 C18 C19 140.0(6) . . . . ?
C10 C1 C18 C23 -166.6(5) . . . . ?
C2 C1 C18 C23 71.5(6) . . . . ?
C26 C1 C18 C23 -49.7(7) . . . . ?
C23 C18 C19 C20 3.1(10) . . . . ?
C1 C18 C19 C20 173.5(6) . . . . ?
C18 C19 C20 C21 0.1(11) . . . . ?
C19 C20 C21 C22 -2.1(11) . . . . ?
C19 C20 C21 C24 -179.0(7) . . . . ?
C20 C21 C22 C23 0.7(11) . . . . ?
C24 C21 C22 C23 177.7(7) . . . . ?
C21 C22 C23 C18 2.5(11) . . . . ?
C19 C18 C23 C22 -4.4(10) . . . . ?
C1 C18 C23 C22 -175.1(6) . . . . ?
C10 C1 C26 C27 101.4(7) . . . . ?
C2 C1 C26 C27 -136.1(6) . . . . ?
C18 C1 C26 C27 -21.1(8) . . . . ?
C10 C1 C26 C31 -70.2(7) . . . . ?
C2 C1 C26 C31 52.4(7) . . . . ?
C18 C1 C26 C31 167.3(6) . . . . ?
C31 C26 C27 C28 0.1(11) . . . . ?
C1 C26 C27 C28 -171.7(7) . . . . ?
C26 C27 C28 C29 2.2(12) . . . . ?
C27 C28 C29 C30 -3.4(11) . . . . ?
C27 C28 C29 C32 174.4(7) . . . . ?
C28 C29 C30 C31 2.4(10) . . . . ?
C32 C29 C30 C31 -175.3(7) . . . . ?
C29 C30 C31 C26 -0.2(10) . . . . ?
C27 C26 C31 C30 -1.1(10) . . . . ?
C1 C26 C31 C30 170.9(6) . . . . ?
C46 P1 C34 C35 20.0(7) . . . . ?
C52 P1 C34 C35 138.2(6) . . . . ?
C40 P1 C34 C35 -101.9(6) . . . . ?
C46 P1 C34 C39 -160.6(6) . . . . ?
C52 P1 C34 C39 -42.5(6) . . . . ?
C40 P1 C34 C39 77.4(6) . . . . ?
C39 C34 C35 C36 2.4(12) . . . . ?
P1 C34 C35 C36 -178.3(6) . . . . ?
C34 C35 C36 C37 -2.7(14) . . . . ?
C35 C36 C37 C38 1.7(16) . . . . ?
C36 C37 C38 C39 -0.3(15) . . . . ?
C37 C38 C39 C34 0.0(13) . . . . ?
C35 C34 C39 C38 -1.0(11) . . . . ?
P1 C34 C39 C38 179.6(6) . . . . ?
C46 P1 C40 C41 -153.5(6) . . . . ?
C34 P1 C40 C41 -33.1(7) . . . . ?
C52 P1 C40 C41 87.4(6) . . . . ?
C46 P1 C40 C45 27.7(7) . . . . ?
C34 P1 C40 C45 148.1(6) . . . . ?
C52 P1 C40 C45 -91.4(7) . . . . ?
C45 C40 C41 C42 1.3(11) . . . . ?
P1 C40 C41 C42 -177.5(6) . . . . ?
C40 C41 C42 C43 0.4(12) . . . . ?
C41 C42 C43 C44 -1.3(14) . . . . ?
C42 C43 C44 C45 0.5(15) . . . . ?
C43 C44 C45 C40 1.1(14) . . . . ?
C41 C40 C45 C44 -2.0(12) . . . . ?
P1 C40 C45 C44 176.8(7) . . . . ?
C34 P1 C46 C51 101.7(6) . . . . ?
C52 P1 C46 C51 -17.5(7) . . . . ?
C40 P1 C46 C51 -137.0(6) . . . . ?
C34 P1 C46 C47 -75.2(7) . . . . ?
C52 P1 C46 C47 165.6(6) . . . . ?
C40 P1 C46 C47 46.1(7) . . . . ?
C51 C46 C47 C48 -1.7(12) . . . . ?
P1 C46 C47 C48 175.3(7) . . . . ?
C46 C47 C48 C49 0.8(15) . . . . ?
C47 C48 C49 C50 0.4(17) . . . . ?
C48 C49 C50 C51 -0.6(16) . . . . ?
C47 C46 C51 C50 1.6(12) . . . . ?
P1 C46 C51 C50 -175.4(6) . . . . ?
C49 C50 C51 C46 -0.4(14) . . . . ?
C46 P1 C52 C53 -90.3(6) . . . . ?
C34 P1 C52 C53 151.3(6) . . . . ?
C40 P1 C52 C53 30.7(7) . . . . ?
C46 P1 C52 C57 86.4(6) . . . . ?
C34 P1 C52 C57 -32.0(7) . . . . ?
C40 P1 C52 C57 -152.6(6) . . . . ?
C57 C52 C53 C54 -0.5(11) . . . . ?
P1 C52 C53 C54 176.1(6) . . . . ?
C52 C53 C54 C55 1.2(12) . . . . ?
C53 C54 C55 C56 -0.2(13) . . . . ?
C54 C55 C56 C57 -1.4(14) . . . . ?
C53 C52 C57 C56 -1.2(11) . . . . ?
P1 C52 C57 C56 -177.8(6) . . . . ?
C55 C56 C57 C52 2.1(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.018
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.125

_shelxl_version_number           2014-7

