#------------------------------------------------------------------------------
#$Date: 2019-11-17 04:54:20 +0100 (dom 17 de nov de 2019) $
#$Revision: 228245 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/10/7121004.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_7121004
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, Cl'
_chemical_formula_sum            'C57 H36 Cl I4 P'
_chemical_formula_weight         1294.88
_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                 90.168(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3730(6)
_cell_length_b                   17.4497(7)
_cell_length_c                   33.5122(11)
_cell_measurement_reflns_used    6185
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.3420
_cell_measurement_theta_min      4.6370
_cell_volume                     10159.3(6)
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            22677
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         4.261
_diffrn_source
;
Enhance (Mo) X-ray Source
;
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70163
_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    1.693
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         2.018
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         11060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0796P)²+24.7408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                7817
_reflns_number_total             11108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc08839f2.cif
_cod_data_source_block           I4TEPM-Ph4PCl
_cod_depositor_comments
'Adding full bibliography for 7121002--7121004.cif.'
_cod_database_code               7121004
_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 0.49026(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
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'
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 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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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)
