#------------------------------------------------------------------------------
#$Date: 2019-11-17 04:54:20 +0100 (dom 17 de nov de 2019) $
#$Revision: 228245 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/10/7121002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7121002
loop_
_publ_author_name
'Gunawardana, C. A.'
'Đaković, M'
'Aakeröy, C B'
_publ_section_title
;
 Diamondoid architectures from halogen-bonded halides.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              607
_journal_page_last               610
_journal_paper_doi               10.1039/c7cc08839f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C33 H16 I4, C24 H20 P, Br'
_chemical_formula_sum            'C57 H36 Br I4 P'
_chemical_formula_weight         1339.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-10-30 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.184(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4076(9)
_cell_length_b                   17.4445(11)
_cell_length_c                   34.0495(19)
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.5650
_cell_measurement_theta_min      4.5850
_cell_volume                     10339.7(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_molecular_graphics
;
Mercury (Bruno et al., 2002)
;
_computing_publication_material
;
SHELXL-2014/7 (Sheldrick, 2013) and PLATON (Spek, 2003)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2014)
;
_computing_structure_solution
;
SHELXS-2014/7 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            23245
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         4.256
_diffrn_source
;
Enhance (Mo) X-ray Source
;
_exptl_absorpt_coefficient_mu    3.250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60712
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.276
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0583P)²+17.7205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7251
_reflns_number_total             11297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc08839f2.cif
_cod_data_source_block           I4TEPM-Ph4PBr
_cod_depositor_comments
'Adding full bibliography for 7121002--7121004.cif.'
_cod_database_code               7121002
_shelxl_version_number           2014-7
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'
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
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
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'
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_3
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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)
