#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003446.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_7003446
loop_
_publ_author_name
'Núñez, Rosario'
'Teixidor, Francesc'
'Kivekäs, Raikko'
'Sillanpää, Reijo'
'Viñas, Clara'
_publ_section_title
;
 Influence of the solvent and R groups on the structure of
 (carboranyl)R2PI2 compounds in solution. Crystal structure of the
 first iodophosphonium salt incorporating the anion
 [7,8-nido-C2B9H10]−
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1471
_journal_page_last               1480
_journal_paper_doi               10.1039/b716217k
_journal_year                    2008
_chemical_formula_moiety         'C14 H29 B9 I P'
_chemical_formula_sum            'C14 H29 B9 I P'
_chemical_formula_weight         452.53
_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                 111.607(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2325(9)
_cell_length_b                   24.884(7)
_cell_length_c                   10.308(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      18.65
_cell_volume                     2201.8(8)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1993)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1993)
;
_computing_data_reduction
;
Texsan Process (Molecular Structure Corporation, 1993)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       ω--2θ
_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  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.6930
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0361
_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)+(0.0308P)²+2.8521P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                2871
_reflns_number_total             3869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716217k.txt
_cod_data_source_block           compound_2c
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7003446
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1A I 0.0013(3) 0.14261(10) 0.1045(2) 0.0643(4) Uani 0.729(6) d PD A 1
P1A P 0.2783(6) 0.1272(4) 0.1887(9) 0.0417(13) Uani 0.729(6) d P A 1
C12A C 0.3500(13) 0.1817(4) 0.3149(9) 0.057(3) Uani 0.729(6) d P A 1
H12A H 0.4576 0.1722 0.3723 0.068 Uiso 0.729(6) calc PR A 1
C13A C 0.2666(10) 0.1893(3) 0.4161(7) 0.069(2) Uani 0.729(6) d P A 1
H13A H 0.3254 0.2134 0.4891 0.083 Uiso 0.729(6) calc PR A 1
H13B H 0.2569 0.1552 0.4557 0.083 Uiso 0.729(6) calc PR A 1
H13C H 0.1649 0.2040 0.3673 0.083 Uiso 0.729(6) calc PR A 1
C14A C 0.3597(8) 0.2355(3) 0.2423(7) 0.0680(19) Uani 0.729(6) d P A 1
H14A H 0.2615 0.2426 0.1687 0.082 Uiso 0.729(6) calc PR A 1
H14B H 0.4398 0.2331 0.2041 0.082 Uiso 0.729(6) calc PR A 1
H14C H 0.3837 0.2642 0.3092 0.082 Uiso 0.729(6) calc PR A 1
C15A C 0.3223(13) 0.0611(4) 0.2728(10) 0.055(2) Uani 0.729(6) d P A 1
H15A H 0.4235 0.0506 0.2699 0.066 Uiso 0.729(6) calc PR A 1
C16A C 0.2062(9) 0.0174(3) 0.1895(8) 0.087(2) Uani 0.729(6) d P A 1
H16A H 0.2495 -0.0175 0.2202 0.105 Uiso 0.729(6) calc PR A 1
H16B H 0.1867 0.0214 0.0919 0.105 Uiso 0.729(6) calc PR A 1
H16C H 0.1102 0.0212 0.2048 0.105 Uiso 0.729(6) calc PR A 1
C17A C 0.3443(13) 0.0615(4) 0.4280(8) 0.098(3) Uani 0.729(6) d PU A 1
H17A H 0.2472 0.0702 0.4371 0.118 Uiso 0.729(6) calc PR A 1
H17B H 0.4211 0.0879 0.4762 0.118 Uiso 0.729(6) calc PR A 1
H17C H 0.3785 0.0267 0.4677 0.118 Uiso 0.729(6) calc PR A 1
B3A B 0.4086(6) 0.0763(2) -0.0143(6) 0.0397(14) Uani 0.729(6) d P A 1
H3A H 0.4080 0.0351 0.0243 0.048 Uiso 0.729(6) calc PR A 1
I1B I 0.0021(8) 0.1249(3) 0.0980(7) 0.0856(18) Uani 0.271(6) d PDU A 2
P1B P 0.2789(19) 0.1384(10) 0.194(2) 0.046(4) Uani 0.271(6) d PD A 2
C12B C 0.360(3) 0.1974(10) 0.303(3) 0.038(6) Uiso 0.271(6) d PD A 2
H12B H 0.4697 0.2015 0.3136 0.046 Uiso 0.271(6) calc PR A 2
C13B C 0.352(3) 0.1953(13) 0.450(3) 0.123(13) Uiso 0.271(6) d PD A 2
H13D H 0.4484 0.2074 0.5179 0.148 Uiso 0.271(6) calc PR A 2
H13E H 0.3321 0.1590 0.4707 0.148 Uiso 0.271(6) calc PR A 2
H13F H 0.2686 0.2181 0.4520 0.148 Uiso 0.271(6) calc PR A 2
C14B C 0.269(2) 0.2496(7) 0.2348(18) 0.064(5) Uiso 0.271(6) d P A 2
H14D H 0.1692 0.2497 0.2436 0.077 Uiso 0.271(6) calc PR A 2
H14E H 0.2552 0.2506 0.1378 0.077 Uiso 0.271(6) calc PR A 2
H14F H 0.3273 0.2807 0.2810 0.077 Uiso 0.271(6) calc PR A 2
C15B C 0.346(4) 0.0757(10) 0.290(3) 0.067(11) Uiso 0.271(6) d PD A 2
H15B H 0.4579 0.0788 0.3429 0.080 Uiso 0.271(6) calc PR A 2
C16B C 0.318(2) 0.0272(8) 0.1888(19) 0.077(6) Uiso 0.271(6) d PD A 2
H16D H 0.3055 -0.0049 0.2351 0.092 Uiso 0.271(6) calc PR A 2
H16E H 0.4066 0.0232 0.1614 0.092 Uiso 0.271(6) calc PR A 2
H16F H 0.2265 0.0334 0.1076 0.092 Uiso 0.271(6) calc PR A 2
C17B C 0.265(2) 0.0569(9) 0.3919(19) 0.080(7) Uiso 0.271(6) d PD A 2
H17D H 0.2359 0.0198 0.3748 0.096 Uiso 0.271(6) calc PR A 2
H17E H 0.1736 0.0782 0.3770 0.096 Uiso 0.271(6) calc PR A 2
H17F H 0.3360 0.0611 0.4866 0.096 Uiso 0.271(6) calc PR A 2
B3B B 0.4523(15) 0.1958(5) 0.0407(13) 0.046(4) Uiso 0.271(6) d PD A 2
H3B H 0.4799 0.2307 0.1114 0.055 Uiso 0.271(6) calc PR A 2
B1 B 0.3722(6) 0.0903(2) -0.1896(5) 0.0568(12) Uani 1 d . . .
H1 H 0.3478 0.0585 -0.2689 0.068 Uiso 1 calc R B 1
B2 B 0.2340(5) 0.1101(2) -0.1141(4) 0.0541(12) Uani 1 d . . .
H2 H 0.1203 0.0903 -0.1401 0.065 Uiso 1 calc R C 1
B4 B 0.5579(5) 0.10041(18) -0.0613(5) 0.0479(11) Uani 1 d . . .
H4 H 0.6561 0.0740 -0.0538 0.058 Uiso 1 calc R D 1
B5 B 0.4840(6) 0.1480(2) -0.1934(5) 0.0564(12) Uani 1 d . . .
H5 H 0.5351 0.1529 -0.2737 0.068 Uiso 1 calc R . .
B6 B 0.2768(5) 0.1541(2) -0.2278(5) 0.0555(13) Uani 1 d . . .
H6 H 0.1884 0.1628 -0.3313 0.067 Uiso 1 calc R . .
C7 C 0.3468(4) 0.13551(14) 0.0463(3) 0.0364(8) Uani 1 d D . .
C8 C 0.5304(4) 0.12908(13) 0.0772(3) 0.0341(8) Uani 1 d D . .
B9 B 0.5830(5) 0.17025(18) -0.0224(5) 0.0475(11) Uani 1 d D . .
H9 H 0.6998 0.1884 0.0133 0.057 Uiso 1 calc R E 2
B10 B 0.4088(5) 0.2047(2) -0.1359(5) 0.0523(11) Uani 1 d D . .
H10 H 0.4060 0.2447 -0.1821 0.063 Uiso 1 calc R F 2
B11 B 0.2611(5) 0.1803(2) -0.0758(5) 0.0521(12) Uani 1 d . . .
H11 H 0.1625 0.2050 -0.0750 0.063 Uiso 1 calc R G 2
C18 C 0.6478(4) 0.11594(14) 0.2211(4) 0.0381(8) Uani 1 d . . .
C19 C 0.7022(4) 0.06398(16) 0.2598(4) 0.0511(10) Uani 1 d . . .
H19 H 0.6613 0.0359 0.1977 0.061 Uiso 1 calc R . .
C20 C 0.8149(5) 0.05335(18) 0.3879(5) 0.0694(13) Uani 1 d . . .
H20 H 0.8484 0.0182 0.4112 0.083 Uiso 1 calc R . .
C21 C 0.8787(5) 0.0937(2) 0.4816(5) 0.0763(14) Uani 1 d . . .
H21 H 0.9532 0.0862 0.5692 0.092 Uiso 1 calc R . .
C22 C 0.8307(5) 0.1458(2) 0.4438(5) 0.0703(13) Uani 1 d . . .
H22 H 0.8751 0.1738 0.5056 0.084 Uiso 1 calc R . .
C23 C 0.7172(4) 0.15688(16) 0.3152(4) 0.0521(10) Uani 1 d . . .
H23 H 0.6868 0.1923 0.2912 0.062 Uiso 1 calc R . .
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'
B B 0.0013 0.0007 '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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 P1A C12A 110.5(5) . . ?
C7 P1A C15A 113.7(5) . . ?
C12A P1A C15A 111.7(6) . . ?
C7 P1A I1A 109.4(4) . . ?
C12A P1A I1A 101.3(5) . . ?
C15A P1A I1A 109.5(5) . . ?
C13A C12A C14A 111.0(7) . . ?
C13A C12A P1A 116.0(7) . . ?
C14A C12A P1A 111.5(6) . . ?
C13A C12A H12A 105.8 . . ?
C14A C12A H12A 105.8 . . ?
P1A C12A H12A 105.8 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C17A C15A C16A 112.5(7) . . ?
C17A C15A P1A 114.0(8) . . ?
C16A C15A P1A 112.4(7) . . ?
C17A C15A H15A 105.7 . . ?
C16A C15A H15A 105.7 . . ?
P1A C15A H15A 105.7 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
B4 B3A B1 60.7(3) . . ?
B4 B3A C8 58.2(2) . . ?
B1 B3A C8 104.3(3) . . ?
B4 B3A B2 108.7(4) . . ?
B1 B3A B2 61.2(3) . . ?
C8 B3A B2 102.8(4) . . ?
B4 B3A C7 101.8(3) . . ?
B1 B3A C7 103.6(4) . . ?
C8 B3A C7 54.3(2) . . ?
B2 B3A C7 57.9(3) . . ?
B4 B3A H3A 122.4 . . ?
B1 B3A H3A 122.3 . . ?
C8 B3A H3A 126.1 . . ?
B2 B3A H3A 121.8 . . ?
C7 B3A H3A 127.0 . . ?
C15B P1B C12B 111.8(17) . . ?
C15B P1B C7 105.2(14) . . ?
C12B P1B C7 110.5(13) . . ?
C15B P1B I1B 101.6(15) . . ?
C12B P1B I1B 119.9(15) . . ?
C7 P1B I1B 106.7(9) . . ?
C13B C12B C14B 105(2) . . ?
C13B C12B P1B 115(2) . . ?
C14B C12B P1B 110.8(18) . . ?
C13B C12B H12B 108.8 . . ?
C14B C12B H12B 108.8 . . ?
P1B C12B H12B 108.8 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B C17B 102.5(18) . . ?
C16B C15B P1B 111(2) . . ?
C17B C15B P1B 117.9(19) . . ?
C16B C15B H15B 108.2 . . ?
C17B C15B H15B 108.2 . . ?
P1B C15B H15B 108.2 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
B9 B3B B10 64.2(5) . . ?
B9 B3B B11 109.3(7) . . ?
B10 B3B B11 61.8(5) . . ?
B9 B3B C8 56.2(4) . . ?
B10 B3B C8 105.0(7) . . ?
B11 B3B C8 99.3(7) . . ?
B9 B3B C7 99.7(6) . . ?
B10 B3B C7 102.8(7) . . ?
B11 B3B C7 54.9(4) . . ?
C8 B3B C7 53.3(4) . . ?
B9 B3B H3B 121.8 . . ?
B10 B3B H3B 120.3 . . ?
B11 B3B H3B 123.4 . . ?
C8 B3B H3B 127.8 . . ?
C7 B3B H3B 129.1 . . ?
B3A B1 B4 59.1(3) . . ?
B3A B1 B5 107.0(3) . . ?
B4 B1 B5 59.1(3) . . ?
B3A B1 B6 107.3(3) . . ?
B4 B1 B6 107.7(3) . . ?
B5 B1 B6 61.4(3) . . ?
B3A B1 B2 60.1(3) . . ?
B4 B1 B2 106.7(3) . . ?
B5 B1 B2 107.5(3) . . ?
B6 B1 B2 58.6(3) . . ?
B3A B1 H1 122.3 . . ?
B4 B1 H1 122.6 . . ?
B5 B1 H1 121.7 . . ?
B6 B1 H1 121.7 . . ?
B2 B1 H1 122.5 . . ?
C7 B2 B6 102.0(3) . . ?
C7 B2 B3A 61.1(2) . . ?
B6 B2 B3A 107.7(3) . . ?
C7 B2 B11 56.1(2) . . ?
B6 B2 B11 59.3(3) . . ?
B3A B2 B11 108.2(3) . . ?
C7 B2 B1 104.1(3) . . ?
B6 B2 B1 60.6(3) . . ?
B3A B2 B1 58.7(3) . . ?
B11 B2 B1 107.5(3) . . ?
C7 B2 H2 125.8 . . ?
B6 B2 H2 123.2 . . ?
B3A B2 H2 120.7 . . ?
B11 B2 H2 122.4 . . ?
B1 B2 H2 122.6 . . ?
C8 B4 B3A 61.8(3) . . ?
C8 B4 B5 103.6(3) . . ?
B3A B4 B5 109.4(3) . . ?
C8 B4 B1 106.7(3) . . ?
B3A B4 B1 60.2(3) . . ?
B5 B4 B1 61.1(3) . . ?
C8 B4 B9 56.4(2) . . ?
B3A B4 B9 109.1(3) . . ?
B5 B4 B9 59.6(3) . . ?
B1 B4 B9 108.7(3) . . ?
C8 B4 H4 124.6 . . ?
B3A B4 H4 119.6 . . ?
B5 B4 H4 122.5 . . ?
B1 B4 H4 121.2 . . ?
B9 B4 H4 122.2 . . ?
B4 B5 B9 61.2(3) . . ?
B4 B5 B10 111.7(3) . . ?
B9 B5 B10 62.2(3) . . ?
B4 B5 B1 59.8(3) . . ?
B9 B5 B1 109.0(3) . . ?
B10 B5 B1 109.5(3) . . ?
B4 B5 B6 106.8(3) . . ?
B9 B5 B6 107.0(3) . . ?
B10 B5 B6 58.9(3) . . ?
B1 B5 B6 59.6(3) . . ?
B4 B5 H5 120.7 . . ?
B9 B5 H5 120.9 . . ?
B10 B5 H5 119.6 . . ?
B1 B5 H5 121.4 . . ?
B6 B5 H5 123.7 . . ?
B2 B6 B11 61.4(3) . . ?
B2 B6 B10 111.6(3) . . ?
B11 B6 B10 61.5(3) . . ?
B2 B6 B1 60.8(3) . . ?
B11 B6 B1 109.2(3) . . ?
B10 B6 B1 109.2(3) . . ?
B2 B6 B5 107.3(3) . . ?
B11 B6 B5 106.5(3) . . ?
B10 B6 B5 59.1(3) . . ?
B1 B6 B5 59.0(3) . . ?
B2 B6 H6 120.1 . . ?
B11 B6 H6 121.2 . . ?
B10 B6 H6 119.9 . . ?
B1 B6 H6 121.2 . . ?
B5 B6 H6 123.9 . . ?
C8 C7 B11 113.1(3) . . ?
C8 C7 B2 112.0(3) . . ?
B11 C7 B2 64.1(3) . . ?
C8 C7 B3A 62.4(2) . . ?
B11 C7 B3A 114.7(3) . . ?
B2 C7 B3A 61.0(3) . . ?
C8 C7 B3B 63.1(4) . . ?
B11 C7 B3B 61.7(5) . . ?
B2 C7 B3B 114.8(5) . . ?
B3A C7 B3B 115.6(4) . . ?
C8 C7 P1A 119.0(3) . . ?
B11 C7 P1A 118.9(3) . . ?
B2 C7 P1A 118.0(3) . . ?
B3A C7 P1A 116.4(4) . . ?
B3B C7 P1A 118.4(5) . . ?
C8 C7 P1B 119.5(6) . . ?
B11 C7 P1B 112.9(7) . . ?
B2 C7 P1B 122.5(6) . . ?
B3A C7 P1B 124.9(8) . . ?
B3B C7 P1B 110.2(8) . . ?
P1A C7 P1B 8.8(11) . . ?
C18 C8 C7 122.4(3) . . ?
C18 C8 B9 118.4(3) . . ?
C7 C8 B9 110.2(3) . . ?
C18 C8 B4 117.3(3) . . ?
C7 C8 B4 110.4(3) . . ?
B9 C8 B4 64.3(3) . . ?
C18 C8 B3A 116.7(3) . . ?
C7 C8 B3A 63.3(2) . . ?
B9 C8 B3A 114.1(3) . . ?
B4 C8 B3A 60.0(2) . . ?
C18 C8 B3B 119.5(5) . . ?
C7 C8 B3B 63.6(4) . . ?
B9 C8 B3B 58.7(4) . . ?
B4 C8 B3B 112.7(5) . . ?
B3A C8 B3B 116.8(5) . . ?
C8 B9 B3B 65.1(4) . . ?
C8 B9 B5 105.5(3) . . ?
B3B B9 B5 108.9(5) . . ?
C8 B9 B4 59.2(2) . . ?
B3B B9 B4 113.7(5) . . ?
B5 B9 B4 59.2(3) . . ?
C8 B9 B10 107.5(3) . . ?
B3B B9 B10 58.8(5) . . ?
B5 B9 B10 59.4(3) . . ?
B4 B9 B10 107.7(3) . . ?
C8 B9 H9 121.7 . . ?
B3B B9 H9 117.8 . . ?
B5 B9 H9 123.4 . . ?
B4 B9 H9 120.5 . . ?
B10 B9 H9 123.2 . . ?
B3B B10 B6 108.7(5) . . ?
B3B B10 B5 106.5(5) . . ?
B6 B10 B5 61.9(3) . . ?
B3B B10 B11 60.4(5) . . ?
B6 B10 B11 58.9(3) . . ?
B5 B10 B11 106.7(3) . . ?
B3B B10 B9 56.9(4) . . ?
B6 B10 B9 106.3(3) . . ?
B5 B10 B9 58.4(3) . . ?
B11 B10 B9 102.8(3) . . ?
B3B B10 H10 122.1 . . ?
B6 B10 H10 120.8 . . ?
B5 B10 H10 121.8 . . ?
B11 B10 H10 123.7 . . ?
B9 B10 H10 125.4 . . ?
C7 B11 B6 104.9(3) . . ?
C7 B11 B3B 63.4(4) . . ?
B6 B11 B3B 107.3(5) . . ?
C7 B11 B2 59.8(2) . . ?
B6 B11 B2 59.3(3) . . ?
B3B B11 B2 112.7(5) . . ?
C7 B11 B10 106.2(3) . . ?
B6 B11 B10 59.6(3) . . ?
B3B B11 B10 57.8(4) . . ?
B2 B11 B10 108.4(3) . . ?
C7 B11 H11 122.5 . . ?
B6 B11 H11 123.7 . . ?
B3B B11 H11 119.5 . . ?
B2 B11 H11 119.9 . . ?
B10 B11 H11 123.2 . . ?
C23 C18 C19 117.1(3) . . ?
C23 C18 C8 120.3(3) . . ?
C19 C18 C8 122.2(3) . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 118.7(4) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
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
I1A P1A 2.409(6) . ?
P1A C7 1.811(9) . ?
P1A C12A 1.827(10) . ?
P1A C15A 1.835(9) . ?
C12A C13A 1.519(10) . ?
C12A C14A 1.552(11) . ?
C12A H12A 0.9800 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A C17A 1.537(10) . ?
C15A C16A 1.546(14) . ?
C15A H15A 0.9800 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
B3A B4 1.728(7) . ?
B3A B1 1.747(7) . ?
B3A C8 1.760(6) . ?
B3A B2 1.773(7) . ?
B3A C7 1.774(6) . ?
B3A H3A 1.1000 . ?
I1B P1B 2.400(16) . ?
P1B C15B 1.826(14) . ?
P1B C12B 1.835(19) . ?
P1B C7 1.85(2) . ?
C12B C13B 1.542(19) . ?
C12B C14B 1.57(3) . ?
C12B H12B 0.9800 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B C16B 1.55(3) . ?
C15B C17B 1.571(14) . ?
C15B H15B 0.9800 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
B3B B9 1.692(12) . ?
B3B B10 1.728(13) . ?
B3B B11 1.774(14) . ?
B3B C8 1.795(12) . ?
B3B C7 1.802(12) . ?
B3B H3B 1.1000 . ?
B1 B4 1.755(7) . ?
B1 B5 1.777(7) . ?
B1 B6 1.787(7) . ?
B1 B2 1.791(7) . ?
B1 H1 1.1000 . ?
B2 C7 1.718(5) . ?
B2 B6 1.752(6) . ?
B2 B11 1.787(7) . ?
B2 H2 1.1000 . ?
B4 C8 1.697(5) . ?
B4 B5 1.743(7) . ?
B4 B9 1.779(6) . ?
B4 H4 1.1000 . ?
B5 B9 1.751(7) . ?
B5 B10 1.769(7) . ?
B5 B6 1.819(7) . ?
B5 H5 1.1000 . ?
B6 B11 1.752(6) . ?
B6 B10 1.766(7) . ?
B6 H6 1.1000 . ?
C7 C8 1.613(4) . ?
C7 B11 1.649(5) . ?
C8 C18 1.516(5) . ?
C8 B9 1.645(5) . ?
B9 B10 1.819(6) . ?
B9 H9 1.1000 . ?
B10 B11 1.798(6) . ?
B10 H10 1.1000 . ?
B11 H11 1.1000 . ?
C18 C23 1.390(5) . ?
C18 C19 1.391(5) . ?
C19 C20 1.372(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(5) . ?
C22 H22 0.9300 . ?
C23 H23 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1A C7 C8 C18 0.4(5) . . . . ?
C8 C7 P1A I1A 178.1(3) . . . . ?
C8 C7 P1B I1B -165.6(5) . . . . ?
C7 C8 C18 C19 98.5(4) . . . . ?
C8 C7 C18 C23 107.7(4) . . . . ?
