#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:54:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180362 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/31/7203146.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_7203146
loop_
_publ_author_name
'Adkine, Prashant'
'Cantat, Thibault'
'Deschamps, Eliane'
'Ricard, Louis'
'Mézailles, Nicolas'
'Le Floch, Pascal'
'Geoffroy, Michel'
_publ_section_title
;
 EPR and DFT studies of the one-electron reduction product of
 phospholium cations.
;
_journal_issue                   7
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              862
_journal_page_last               868
_journal_paper_doi               10.1039/b513736p
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C23.33 H21.33 Cl0.67 I O0.33 P'
_chemical_formula_weight         488.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.660(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.636(1)
_cell_length_b                   17.240(1)
_cell_length_c                   34.915(1)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     6359.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            25001
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.7303
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.798
_refine_diff_density_min         -2.659
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         16138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+3.2148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                11615
_reflns_number_total             16138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513736p.txt
_cod_data_source_block           tppme
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P21/n     '
_cod_database_code               7203146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.22521(9) 0.48095(5) 0.43371(3) 0.0298(2) Uani 1 1 d . . .
C1 C 0.3764(4) 0.4353(2) 0.44638(11) 0.0331(8) Uani 1 1 d . . .
C2 C 0.4587(4) 0.4938(2) 0.45546(12) 0.0402(9) Uani 1 1 d . . .
H2 H 0.5458 0.4843 0.4634 0.048 Uiso 1 1 calc R . .
C3 C 0.4074(4) 0.5725(2) 0.45245(12) 0.0403(10) Uani 1 1 d . . .
H3 H 0.4591 0.6168 0.4586 0.048 Uiso 1 1 calc R . .
C4 C 0.2827(4) 0.5787(2) 0.44047(11) 0.0344(9) Uani 1 1 d . . .
C5 C 0.1152(4) 0.4587(2) 0.46665(11) 0.0368(9) Uani 1 1 d . . .
H5A H 0.0373 0.4884 0.4599 0.055 Uiso 1 1 calc R . .
H5B H 0.1518 0.4722 0.4929 0.055 Uiso 1 1 calc R . .
H5C H 0.0959 0.4031 0.4654 0.055 Uiso 1 1 calc R . .
C6 C 0.1663(4) 0.45791(19) 0.38506(10) 0.0298(8) Uani 1 1 d . . .
C7 C 0.0447(4) 0.4321(2) 0.37529(12) 0.0401(9) Uani 1 1 d . . .
H7 H -0.0121 0.4288 0.3943 0.048 Uiso 1 1 calc R . .
C8 C 0.0055(4) 0.4109(3) 0.33743(13) 0.0498(11) Uani 1 1 d . . .
H8 H -0.0788 0.3935 0.3304 0.060 Uiso 1 1 calc R . .
C9 C 0.0882(5) 0.4149(3) 0.31027(12) 0.0477(11) Uani 1 1 d . . .
H9 H 0.0619 0.3986 0.2846 0.057 Uiso 1 1 calc R . .
C10 C 0.2083(5) 0.4424(2) 0.31979(12) 0.0467(11) Uani 1 1 d . . .
H10 H 0.2638 0.4467 0.3004 0.056 Uiso 1 1 calc R . .
C11 C 0.2500(4) 0.4640(2) 0.35725(11) 0.0377(9) Uani 1 1 d . . .
H11 H 0.3338 0.4826 0.3639 0.045 Uiso 1 1 calc R . .
C12 C 0.2056(4) 0.6492(2) 0.43418(11) 0.0339(8) Uani 1 1 d . . .
C13 C 0.2597(4) 0.7221(2) 0.44438(12) 0.0397(10) Uani 1 1 d . . .
H13 H 0.3447 0.7255 0.4560 0.048 Uiso 1 1 calc R . .
C14 C 0.1880(5) 0.7887(2) 0.43730(12) 0.0453(11) Uani 1 1 d . . .
H14 H 0.2249 0.8378 0.4439 0.054 Uiso 1 1 calc R . .
C15 C 0.0631(5) 0.7849(2) 0.42077(12) 0.0458(11) Uani 1 1 d . . .
H15 H 0.0156 0.8313 0.4159 0.055 Uiso 1 1 calc R . .
C16 C 0.0079(5) 0.7141(2) 0.41146(12) 0.0459(10) Uani 1 1 d . . .
H16 H -0.0781 0.7113 0.4006 0.055 Uiso 1 1 calc R . .
C17 C 0.0800(4) 0.6462(2) 0.41816(12) 0.0416(10) Uani 1 1 d . . .
H17 H 0.0422 0.5973 0.4116 0.050 Uiso 1 1 calc R . .
C18 C 0.4011(4) 0.3520(2) 0.44352(11) 0.0326(8) Uani 1 1 d . . .
C19 C 0.3048(4) 0.2994(2) 0.43181(11) 0.0358(9) Uani 1 1 d . . .
H19 H 0.2200 0.3172 0.4267 0.043 Uiso 1 1 calc R . .
C20 C 0.3310(4) 0.2218(2) 0.42758(11) 0.0364(9) Uani 1 1 d . . .
H20 H 0.2645 0.1868 0.4192 0.044 Uiso 1 1 calc R . .
C21 C 0.4511(4) 0.1950(2) 0.43530(12) 0.0397(9) Uani 1 1 d . . .
H21 H 0.4680 0.1413 0.4324 0.048 Uiso 1 1 calc R . .
C22 C 0.5484(4) 0.2448(2) 0.44726(14) 0.0473(11) Uani 1 1 d . . .
H22 H 0.6321 0.2254 0.4530 0.057 Uiso 1 1 calc R . .
C23 C 0.5244(4) 0.3238(2) 0.45103(13) 0.0425(10) Uani 1 1 d . . .
H23 H 0.5921 0.3584 0.4587 0.051 Uiso 1 1 calc R . .
P2 P 0.85273(9) 0.16311(5) 0.33467(3) 0.0279(2) Uani 1 1 d . . .
C24 C 0.8280(4) 0.23287(19) 0.37154(11) 0.0315(8) Uani 1 1 d . . .
C25 C 0.7391(4) 0.2825(2) 0.35544(12) 0.0409(10) Uani 1 1 d . . .
H25 H 0.7086 0.3242 0.3696 0.049 Uiso 1 1 calc R . .
C26 C 0.6924(4) 0.2685(2) 0.31521(12) 0.0392(9) Uani 1 1 d . . .
H26 H 0.6309 0.3013 0.3016 0.047 Uiso 1 1 calc R . .
C27 C 0.7408(3) 0.2065(2) 0.29808(11) 0.0316(8) Uani 1 1 d . . .
C28 C 1.0124(4) 0.1645(2) 0.32312(12) 0.0384(9) Uani 1 1 d . . .
H28A H 1.0695 0.1468 0.3455 0.058 Uiso 1 1 calc R . .
H28B H 1.0351 0.2174 0.3164 0.058 Uiso 1 1 calc R . .
H28C H 1.0199 0.1299 0.3012 0.058 Uiso 1 1 calc R . .
C29 C 0.8062(3) 0.06842(19) 0.34814(10) 0.0270(7) Uani 1 1 d . . .
C30 C 0.6914(4) 0.0603(2) 0.36350(11) 0.0337(8) Uani 1 1 d . . .
H30 H 0.6392 0.1043 0.3659 0.040 Uiso 1 1 calc R . .
C31 C 0.6538(4) -0.0112(2) 0.37516(11) 0.0365(9) Uani 1 1 d . . .
H31 H 0.5762 -0.0171 0.3859 0.044 Uiso 1 1 calc R . .
C32 C 0.7306(4) -0.0747(2) 0.37104(11) 0.0382(9) Uani 1 1 d . . .
H32 H 0.7046 -0.1244 0.3788 0.046 Uiso 1 1 calc R . .
C33 C 0.8429(4) -0.0675(2) 0.35605(11) 0.0368(9) Uani 1 1 d . . .
H33 H 0.8940 -0.1121 0.3537 0.044 Uiso 1 1 calc R . .
C34 C 0.8833(4) 0.0042(2) 0.34429(11) 0.0321(8) Uani 1 1 d . . .
H34 H 0.9615 0.0094 0.3339 0.039 Uiso 1 1 calc R . .
C35 C 0.8940(4) 0.2310(2) 0.41065(11) 0.0334(8) Uani 1 1 d . . .
C36 C 0.9774(4) 0.1710(2) 0.42284(11) 0.0373(9) Uani 1 1 d . . .
H36 H 0.9913 0.1307 0.4053 0.045 Uiso 1 1 calc R . .
C37 C 1.0405(4) 0.1687(3) 0.45991(12) 0.0451(10) Uani 1 1 d . . .
H37 H 1.0984 0.1279 0.4673 0.054 Uiso 1 1 calc R . .
C38 C 1.0188(4) 0.2256(3) 0.48587(13) 0.0478(11) Uani 1 1 d . . .
H38 H 1.0607 0.2237 0.5114 0.057 Uiso 1 1 calc R . .
C39 C 0.9362(4) 0.2857(3) 0.47488(13) 0.0506(12) Uani 1 1 d . . .
H39 H 0.9216 0.3249 0.4930 0.061 Uiso 1 1 calc R . .
C40 C 0.8738(4) 0.2896(2) 0.43734(12) 0.0399(10) Uani 1 1 d . . .
H40 H 0.8182 0.3315 0.4299 0.048 Uiso 1 1 calc R . .
C41 C 0.7092(4) 0.1773(2) 0.25882(11) 0.0333(8) Uani 1 1 d . . .
C42 C 0.6060(5) 0.2064(3) 0.23545(15) 0.0732(17) Uani 1 1 d . . .
H42 H 0.5543 0.2448 0.2453 0.088 Uiso 1 1 calc R . .
C43 C 0.5768(6) 0.1803(4) 0.19794(17) 0.104(3) Uani 1 1 d . . .
H43 H 0.5058 0.2012 0.1823 0.125 Uiso 1 1 calc R . .
C44 C 0.6507(5) 0.1234(3) 0.18277(14) 0.0656(15) Uani 1 1 d . . .
H44 H 0.6304 0.1054 0.1571 0.079 Uiso 1 1 calc R . .
C45 C 0.7525(4) 0.0945(2) 0.20564(12) 0.0406(10) Uani 1 1 d . . .
H45 H 0.8039 0.0560 0.1957 0.049 Uiso 1 1 calc R . .
C46 C 0.7822(4) 0.1206(2) 0.24333(11) 0.0350(8) Uani 1 1 d . . .
H46 H 0.8535 0.0995 0.2588 0.042 Uiso 1 1 calc R . .
P3 P 0.13650(9) 0.27318(5) 0.18011(3) 0.02504(19) Uani 1 1 d . . .
C47 C 0.1642(3) 0.19017(19) 0.21120(11) 0.0297(8) Uani 1 1 d . . .
C48 C 0.1043(4) 0.1295(2) 0.19188(11) 0.0364(9) Uani 1 1 d . . .
H48 H 0.1051 0.0788 0.2026 0.044 Uiso 1 1 calc R . .
C49 C 0.0392(4) 0.1465(2) 0.15401(12) 0.0384(9) Uani 1 1 d . . .
H49 H -0.0056 0.1077 0.1387 0.046 Uiso 1 1 calc R . .
C50 C 0.0458(3) 0.22096(19) 0.14156(10) 0.0296(8) Uani 1 1 d . . .
C51 C 0.2804(3) 0.3149(2) 0.16751(11) 0.0302(8) Uani 1 1 d . . .
H51A H 0.3257 0.2764 0.1536 0.045 Uiso 1 1 calc R . .
H51B H 0.3337 0.3306 0.1910 0.045 Uiso 1 1 calc R . .
H51C H 0.2607 0.3603 0.1510 0.045 Uiso 1 1 calc R . .
C52 C 0.0358(3) 0.34228(18) 0.19977(10) 0.0260(7) Uani 1 1 d . . .
C53 C -0.0773(3) 0.3143(2) 0.21157(11) 0.0312(8) Uani 1 1 d . . .
H53 H -0.0969 0.2606 0.2096 0.037 Uiso 1 1 calc R . .
C54 C -0.1595(4) 0.3649(2) 0.22597(11) 0.0362(9) Uani 1 1 d . . .
H54 H -0.2359 0.3462 0.2343 0.043 Uiso 1 1 calc R . .
C55 C -0.1310(4) 0.4434(2) 0.22835(11) 0.0383(9) Uani 1 1 d . . .
H55 H -0.1887 0.4785 0.2379 0.046 Uiso 1 1 calc R . .
C56 C -0.0205(4) 0.4705(2) 0.21700(11) 0.0366(9) Uani 1 1 d . . .
H56 H -0.0017 0.5243 0.2191 0.044 Uiso 1 1 calc R . .
C57 C 0.0647(4) 0.42064(19) 0.20242(11) 0.0317(8) Uani 1 1 d . . .
H57 H 0.1412 0.4398 0.1944 0.038 Uiso 1 1 calc R . .
C58 C 0.2348(3) 0.19166(19) 0.24971(10) 0.0289(8) Uani 1 1 d . . .
C59 C 0.2794(4) 0.2607(2) 0.26678(11) 0.0325(8) Uani 1 1 d . . .
H59 H 0.2653 0.3081 0.2531 0.039 Uiso 1 1 calc R . .
C60 C 0.3448(4) 0.2612(2) 0.30382(12) 0.0391(9) Uani 1 1 d . . .
H60 H 0.3759 0.3087 0.3150 0.047 Uiso 1 1 calc R . .
C61 C 0.3644(4) 0.1932(2) 0.32408(11) 0.0403(10) Uani 1 1 d . . .
H61 H 0.4072 0.1937 0.3495 0.048 Uiso 1 1 calc R . .
C62 C 0.3219(4) 0.1241(2) 0.30739(12) 0.0406(10) Uani 1 1 d . . .
H62 H 0.3365 0.0772 0.3215 0.049 Uiso 1 1 calc R . .
C63 C 0.2590(4) 0.1220(2) 0.27082(12) 0.0369(9) Uani 1 1 d . . .
H63 H 0.2316 0.0738 0.2596 0.044 Uiso 1 1 calc R . .
C64 C -0.0136(3) 0.2555(2) 0.10581(11) 0.0308(8) Uani 1 1 d . . .
C65 C -0.1082(4) 0.2149(2) 0.08243(12) 0.0401(9) Uani 1 1 d . . .
H65 H -0.1367 0.1660 0.0906 0.048 Uiso 1 1 calc R . .
C66 C -0.1601(4) 0.2463(3) 0.04734(14) 0.0520(12) Uani 1 1 d . . .
H66 H -0.2230 0.2182 0.0315 0.062 Uiso 1 1 calc R . .
C67 C -0.1217(4) 0.3172(3) 0.03535(13) 0.0512(12) Uani 1 1 d . . .
H67 H -0.1576 0.3378 0.0113 0.061 Uiso 1 1 calc R . .
C68 C -0.0300(4) 0.3593(2) 0.05837(11) 0.0410(10) Uani 1 1 d . . .
H68 H -0.0035 0.4086 0.0502 0.049 Uiso 1 1 calc R . .
C69 C 0.0220(4) 0.3287(2) 0.09317(10) 0.0311(8) Uani 1 1 d . . .
H69 H 0.0836 0.3579 0.1090 0.037 Uiso 1 1 calc R . .
Cl1 Cl 0.62234(11) 0.47697(7) 0.03889(3) 0.0485(3) Uani 1 1 d . . .
Cl2 Cl 0.84916(13) 0.55120(9) 0.01750(4) 0.0714(4) Uani 1 1 d . . .
C70 C 0.6879(4) 0.5363(3) 0.00536(12) 0.0426(10) Uani 1 1 d . . .
H70A H 0.6736 0.5118 -0.0204 0.051 Uiso 1 1 calc R . .
H70B H 0.6440 0.5870 0.0039 0.051 Uiso 1 1 calc R . .
I1 I 0.73343(3) 0.012558(18) 0.079428(10) 0.05434(10) Uani 1 1 d . . .
I2 I 0.26381(3) 0.506132(13) 0.103630(7) 0.03611(8) Uani 1 1 d . . .
I3 I 0.48971(2) 0.440080(14) 0.249665(7) 0.03325(7) Uani 1 1 d . . .
O1 O 0.5423(5) 0.4417(3) 0.35272(17) 0.1257(19) Uani 1 1 d . . .
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'
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'
O O 0.0106 0.0060 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 P1 C6 112.54(19) . . ?
C5 P1 C1 112.56(19) . . ?
C6 P1 C1 109.98(17) . . ?
C5 P1 C4 110.94(18) . . ?
C6 P1 C4 114.17(18) . . ?
C1 P1 C4 95.54(18) . . ?
C2 C1 C18 129.2(4) . . ?
C2 C1 P1 105.6(3) . . ?
C18 C1 P1 125.0(3) . . ?
C1 C2 C3 116.8(4) . . ?
C4 C3 C2 116.2(3) . . ?
C3 C4 C12 128.7(3) . . ?
C3 C4 P1 105.9(3) . . ?
C12 C4 P1 125.5(3) . . ?
C7 C6 C11 120.6(4) . . ?
C7 C6 P1 121.7(3) . . ?
C11 C6 P1 117.6(3) . . ?
C6 C7 C8 119.5(4) . . ?
C9 C8 C7 120.0(4) . . ?
C10 C9 C8 120.5(4) . . ?
C9 C10 C11 120.8(4) . . ?
C10 C11 C6 118.5(4) . . ?
C17 C12 C13 118.8(4) . . ?
C17 C12 C4 121.6(3) . . ?
C13 C12 C4 119.7(4) . . ?
C14 C13 C12 119.6(4) . . ?
C13 C14 C15 121.1(4) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C17 119.4(4) . . ?
C12 C17 C16 121.1(4) . . ?
C19 C18 C23 118.1(4) . . ?
C19 C18 C1 121.7(4) . . ?
C23 C18 C1 120.1(3) . . ?
C20 C19 C18 120.8(4) . . ?
C21 C20 C19 120.5(4) . . ?
C20 C21 C22 120.5(4) . . ?
C21 C22 C23 120.0(4) . . ?
C22 C23 C18 120.1(4) . . ?
C29 P2 C28 111.77(18) . . ?
C29 P2 C24 110.72(16) . . ?
C28 P2 C24 111.89(19) . . ?
C29 P2 C27 112.66(17) . . ?
C28 P2 C27 113.60(18) . . ?
C24 P2 C27 95.16(17) . . ?
C25 C24 C35 129.9(4) . . ?
C25 C24 P2 106.2(3) . . ?
C35 C24 P2 123.9(3) . . ?
C24 C25 C26 116.2(3) . . ?
C27 C26 C25 116.9(4) . . ?
C26 C27 C41 128.9(4) . . ?
C26 C27 P2 105.5(3) . . ?
C41 C27 P2 125.6(3) . . ?
C34 C29 C30 120.5(3) . . ?
C34 C29 P2 121.1(3) . . ?
C30 C29 P2 118.4(3) . . ?
C31 C30 C29 120.1(3) . . ?
C30 C31 C32 118.9(4) . . ?
C33 C32 C31 121.5(4) . . ?
C32 C33 C34 120.6(4) . . ?
C33 C34 C29 118.3(3) . . ?
C36 C35 C40 118.0(4) . . ?
C36 C35 C24 121.4(3) . . ?
C40 C35 C24 120.6(4) . . ?
C37 C36 C35 121.8(4) . . ?
C38 C37 C36 119.7(4) . . ?
C37 C38 C39 120.1(4) . . ?
C38 C39 C40 120.8(4) . . ?
C39 C40 C35 119.6(4) . . ?
C42 C41 C46 117.7(4) . . ?
C42 C41 C27 120.5(4) . . ?
C46 C41 C27 121.8(3) . . ?
C41 C42 C43 121.0(4) . . ?
C42 C43 C44 120.8(5) . . ?
C45 C44 C43 118.6(5) . . ?
C44 C45 C46 120.8(4) . . ?
C45 C46 C41 121.2(4) . . ?
C52 P3 C51 113.17(16) . . ?
C52 P3 C47 111.17(16) . . ?
C51 P3 C47 112.45(17) . . ?
C52 P3 C50 109.04(17) . . ?
C51 P3 C50 114.55(17) . . ?
C47 P3 C50 95.12(17) . . ?
C48 C47 C58 129.0(3) . . ?
C48 C47 P3 106.1(3) . . ?
C58 C47 P3 124.9(3) . . ?
C47 C48 C49 116.3(3) . . ?
C50 C49 C48 116.5(4) . . ?
C49 C50 C64 128.8(4) . . ?
C49 C50 P3 106.0(3) . . ?
C64 C50 P3 125.1(3) . . ?
C57 C52 C53 120.5(3) . . ?
C57 C52 P3 122.4(3) . . ?
C53 C52 P3 117.1(3) . . ?
C54 C53 C52 119.6(3) . . ?
C53 C54 C55 119.9(3) . . ?
C56 C55 C54 120.4(3) . . ?
C55 C56 C57 121.0(3) . . ?
C52 C57 C56 118.6(3) . . ?
C59 C58 C63 118.0(4) . . ?
C59 C58 C47 121.5(3) . . ?
C63 C58 C47 120.4(3) . . ?
C58 C59 C60 120.8(3) . . ?
C61 C60 C59 120.1(4) . . ?
C60 C61 C62 119.8(4) . . ?
C63 C62 C61 121.1(4) . . ?
C62 C63 C58 120.1(4) . . ?
C69 C64 C65 117.8(4) . . ?
C69 C64 C50 122.0(3) . . ?
C65 C64 C50 120.1(3) . . ?
C66 C65 C64 120.0(4) . . ?
C67 C66 C65 120.9(4) . . ?
C66 C67 C68 120.1(4) . . ?
C69 C68 C67 119.4(4) . . ?
C68 C69 C64 121.7(4) . . ?
Cl2 C70 Cl1 112.3(2) . . ?
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
P1 C5 1.775(3) . ?
P1 C6 1.786(4) . ?
P1 C1 1.798(4) . ?
P1 C4 1.800(4) . ?
C1 C2 1.348(5) . ?
C1 C18 1.466(5) . ?
C2 C3 1.462(6) . ?
C3 C4 1.348(6) . ?
C4 C12 1.468(5) . ?
C6 C7 1.373(5) . ?
C6 C11 1.395(5) . ?
C7 C8 1.389(6) . ?
C8 C9 1.368(6) . ?
C9 C10 1.367(6) . ?
C10 C11 1.382(6) . ?
C12 C17 1.388(6) . ?
C12 C13 1.410(5) . ?
C13 C14 1.384(6) . ?
C14 C15 1.387(7) . ?
C15 C16 1.377(6) . ?
C16 C17 1.405(6) . ?
C18 C19 1.394(5) . ?
C18 C23 1.395(5) . ?
C19 C20 1.378(5) . ?
C20 C21 1.356(6) . ?
C21 C22 1.372(6) . ?
C22 C23 1.395(6) . ?
P2 C29 1.785(3) . ?
P2 C28 1.790(4) . ?
P2 C24 1.803(4) . ?
P2 C27 1.805(4) . ?
C24 C25 1.348(5) . ?
C24 C35 1.461(5) . ?
C25 C26 1.454(6) . ?
C26 C27 1.355(5) . ?
C27 C41 1.462(5) . ?
C29 C34 1.394(5) . ?
C29 C30 1.396(5) . ?
C30 C31 1.372(5) . ?
C31 C32 1.382(6) . ?
C32 C33 1.364(6) . ?
C33 C34 1.386(5) . ?
C35 C36 1.396(5) . ?
C35 C40 1.408(5) . ?
C36 C37 1.388(6) . ?
C37 C38 1.373(6) . ?
C38 C39 1.385(7) . ?
C39 C40 1.400(6) . ?
C41 C42 1.384(6) . ?
C41 C46 1.395(5) . ?
C42 C43 1.386(7) . ?
C43 C44 1.398(7) . ?
C44 C45 1.364(6) . ?
C45 C46 1.392(6) . ?
P3 C52 1.791(3) . ?
P3 C51 1.791(3) . ?
P3 C47 1.800(3) . ?
P3 C50 1.803(4) . ?
C47 C48 1.362(5) . ?
C47 C58 1.462(5) . ?
C48 C49 1.450(6) . ?
C49 C50 1.360(5) . ?
C50 C64 1.459(5) . ?
C52 C57 1.386(5) . ?
C52 C53 1.401(5) . ?
C53 C54 1.371(5) . ?
C54 C55 1.387(5) . ?
C55 C56 1.366(6) . ?
C56 C57 1.388(5) . ?
C58 C59 1.390(5) . ?
C58 C63 1.417(5) . ?
C59 C60 1.396(6) . ?
C60 C61 1.373(5) . ?
C61 C62 1.379(6) . ?
C62 C63 1.372(6) . ?
C64 C69 1.403(5) . ?
C64 C65 1.407(5) . ?
C65 C66 1.394(6) . ?
C66 C67 1.370(7) . ?
C67 C68 1.393(6) . ?
C68 C69 1.380(5) . ?
Cl1 C70 1.758(4) . ?
Cl2 C70 1.738(4) . ?
