#------------------------------------------------------------------------------
#$Date: 2025-01-06 12:22:26 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133947.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_7133947
loop_
_publ_author_name
'Koch, Jan Rick'
'Damrath, Mattis'
'Puylaert, Pim'
'Nachtsheim, Boris J.'
_publ_section_title
;
 Synthesis of phosphate stabilised iodanes and their application in
 intramolecular aryl migrations.
;
_journal_issue                   98
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14653
_journal_page_last               14655
_journal_paper_doi               10.1039/d4cc04934a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C16 H18 I O4 P'
_chemical_formula_sum            'C16 H18 I O4 P'
_chemical_formula_weight         432.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-24 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.395(2)
_cell_angle_beta                 95.008(2)
_cell_angle_gamma                107.951(2)
_cell_formula_units_Z            4
_cell_length_a                   10.5418(5)
_cell_length_b                   12.7822(5)
_cell_length_c                   13.0647(6)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      36.38
_cell_measurement_theta_min      2.20
_cell_volume                     1645.70(13)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'microfocus Ims X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0953 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8861.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.807
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0165P)²+1.7773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7700
_reflns_number_total             8194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04934a2.cif
_cod_data_source_block           kochjr230113_0m
_cod_depositor_comments
'Adding full bibliography for 7133947--7133948.cif.'
_cod_database_code               7133947
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C22(H22), C4(H4), C19(H19), C20(H20), C11(H11), C27(H27), C3(H3),
 C9(H9), C25(H25)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C15(H15A,
 H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.37703(2) 0.04070(2) 1.08128(2) 0.01096(3) Uani 1 1 d . . . . .
I2 I 0.61018(2) 0.44481(2) 1.38082(2) 0.01119(3) Uani 1 1 d . . . . .
P2 P 0.46056(5) 0.29783(4) 1.58083(4) 0.01140(9) Uani 1 1 d . . . . .
P1 P 0.49059(5) 0.19083(4) 0.86433(4) 0.01155(9) Uani 1 1 d . . . . .
O7 O 0.40658(13) 0.32179(11) 1.48058(10) 0.0160(3) Uani 1 1 d . . . . .
O6 O 0.40242(13) 0.17060(10) 1.58504(11) 0.0143(3) Uani 1 1 d . . . . .
O4 O 0.57208(13) 0.16487(11) 0.95103(11) 0.0165(3) Uani 1 1 d . . . . .
O5 O 0.62283(12) 0.32129(10) 1.57964(10) 0.0119(2) Uani 1 1 d . . . . .
O8 O 0.45578(13) 0.36899(11) 1.68049(10) 0.0152(3) Uani 1 1 d . . . . .
O2 O 0.54531(14) 0.31861(11) 0.85802(11) 0.0143(3) Uani 1 1 d . . . . .
O1 O 0.34032(12) 0.17316(10) 0.89865(10) 0.0119(2) Uani 1 1 d . . . . .
O3 O 0.46279(14) 0.11896(11) 0.76008(10) 0.0172(3) Uani 1 1 d . . . . .
C7 C 0.22424(17) -0.02689(14) 1.17103(13) 0.0107(3) Uani 1 1 d . . . . .
C1 C 0.32694(17) 0.18871(14) 1.08300(14) 0.0115(3) Uani 1 1 d . . . . .
C6 C 0.29785(18) 0.24164(15) 1.17368(14) 0.0132(3) Uani 1 1 d . . . . .
H6 H 0.297668 0.210030 1.235636 0.016 Uiso 1 1 calc R U . . .
C23 C 0.78038(17) 0.51605(14) 1.30819(14) 0.0113(3) Uani 1 1 d . . . . .
C21 C 0.76468(19) 0.16532(15) 1.33383(15) 0.0161(4) Uani 1 1 d . . . . .
C5 C 0.26912(17) 0.34054(15) 1.17354(14) 0.0128(3) Uani 1 1 d . . . . .
C12 C 0.25403(18) -0.00014(14) 1.27918(14) 0.0122(3) Uani 1 1 d . . . . .
C22 C 0.72764(19) 0.25882(15) 1.32285(14) 0.0146(3) Uani 1 1 d . . . . .
H22 H 0.737384 0.289112 1.260186 0.018 Uiso 1 1 calc R U . . .
C4 C 0.27237(18) 0.38531(15) 1.08138(15) 0.0148(3) Uani 1 1 d . . . . .
H4 H 0.255915 0.454236 1.080672 0.018 Uiso 1 1 calc R U . . .
C17 C 0.67619(17) 0.30857(14) 1.40329(14) 0.0114(3) Uani 1 1 d . . . . .
C28 C 0.76944(18) 0.49324(14) 1.19963(14) 0.0128(3) Uani 1 1 d . . . . .
C19 C 0.69746(18) 0.17273(15) 1.50677(14) 0.0136(3) Uani 1 1 d . . . . .
H19 H 0.687202 0.142379 1.569372 0.016 Uiso 1 1 calc R U . . .
C20 C 0.74656(19) 0.12185(15) 1.42613(15) 0.0159(4) Uani 1 1 d . . . . .
H20 H 0.768226 0.056218 1.433939 0.019 Uiso 1 1 calc R U . . .
C11 C 0.14608(19) -0.03473(16) 1.33500(14) 0.0154(3) Uani 1 1 d . . . . .
H11 H 0.161486 -0.015343 1.408749 0.018 Uiso 1 1 calc R U . . .
C27 C 0.88659(19) 0.53604(15) 1.15561(15) 0.0152(3) Uani 1 1 d . . . . .
H27 H 0.883049 0.521635 1.082068 0.018 Uiso 1 1 calc R U . . .
C3 C 0.29910(18) 0.33129(15) 0.99098(14) 0.0135(3) Uani 1 1 d . . . . .
H3 H 0.299298 0.362680 0.928899 0.016 Uiso 1 1 calc R U . . .
C8 C 0.09661(18) -0.08925(15) 1.11827(14) 0.0141(3) Uani 1 1 d . . . . .
C18 C 0.66335(17) 0.26757(14) 1.49639(14) 0.0112(3) Uani 1 1 d . . . . .
C14 C 0.0675(2) -0.12190(19) 1.00141(16) 0.0235(4) Uani 1 1 d . . . . .
H14A H 0.085822 -0.054599 0.969129 0.035 Uiso 1 1 calc R U . . .
H14B H -0.027170 -0.167444 0.981588 0.035 Uiso 1 1 calc R U . . .
H14C H 0.125041 -0.164869 0.977574 0.035 Uiso 1 1 calc R U . . .
C24 C 0.90040(18) 0.57863(15) 1.37231(14) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.32555(17) 0.23151(14) 0.99086(13) 0.0107(3) Uani 1 1 d . . . . .
C13 C 0.2350(2) 0.39781(17) 1.27081(15) 0.0191(4) Uani 1 1 d . . . . .
H13A H 0.139067 0.389855 1.261844 0.029 Uiso 1 1 calc R U . . .
H13B H 0.288411 0.477100 1.283276 0.029 Uiso 1 1 calc R U . . .
H13C H 0.255511 0.363607 1.330408 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8221(3) 0.11212(18) 1.24791(17) 0.0272(5) Uani 1 1 d . . . . .
H29A H 0.818852 0.149204 1.187040 0.041 Uiso 1 1 calc R U . . .
H29B H 0.769158 0.032944 1.228891 0.041 Uiso 1 1 calc R U . . .
H29C H 0.915671 0.119580 1.271832 0.041 Uiso 1 1 calc R U . . .
C32 C 0.63953(19) 0.42722(17) 1.13061(15) 0.0193(4) Uani 1 1 d . . . . .
H32A H 0.605768 0.352706 1.149386 0.029 Uiso 1 1 calc R U . . .
H32B H 0.655631 0.420574 1.057671 0.029 Uiso 1 1 calc R U . . .
H32C H 0.572833 0.465497 1.139955 0.029 Uiso 1 1 calc R U . . .
C10 C 0.01677(19) -0.09643(16) 1.28728(16) 0.0168(4) Uani 1 1 d . . . . .
C9 C -0.00526(18) -0.12354(16) 1.17903(16) 0.0173(4) Uani 1 1 d . . . . .
H9 H -0.092922 -0.166935 1.145750 0.021 Uiso 1 1 calc R U . . .
C16 C 0.39299(19) 0.06025(16) 1.33620(15) 0.0164(4) Uani 1 1 d . . . . .
H16A H 0.453368 0.018100 1.317382 0.025 Uiso 1 1 calc R U . . .
H16B H 0.389854 0.067444 1.411456 0.025 Uiso 1 1 calc R U . . .
H16C H 0.426324 0.134567 1.316938 0.025 Uiso 1 1 calc R U . . .
C26 C 1.00855(18) 0.59909(15) 1.21546(15) 0.0149(3) Uani 1 1 d . . . . .
C30 C 0.9095(2) 0.60487(18) 1.48921(16) 0.0222(4) Uani 1 1 d . . . . .
H30A H 0.846224 0.644418 1.507061 0.033 Uiso 1 1 calc R U . . .
H30B H 1.001290 0.651889 1.518412 0.033 Uiso 1 1 calc R U . . .
H30C H 0.887067 0.535337 1.518084 0.033 Uiso 1 1 calc R U . . .
C25 C 1.01304(18) 0.61902(16) 1.32322(15) 0.0165(4) Uani 1 1 d . . . . .
H25 H 1.096010 0.661729 1.364595 0.020 Uiso 1 1 calc R U . . .
C31 C 1.1332(2) 0.64593(18) 1.16637(18) 0.0232(4) Uani 1 1 d . . . . .
H31A H 1.202045 0.614248 1.190041 0.035 Uiso 1 1 calc R U . . .
H31B H 1.167194 0.727176 1.186651 0.035 Uiso 1 1 calc R U . . .
H31C H 1.111684 0.626900 1.090393 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0972(2) -0.13470(19) 1.34969(19) 0.0270(5) Uani 1 1 d . . . . .
H15A H -0.062224 -0.117363 1.424032 0.041 Uiso 1 1 calc R U . . .
H15B H -0.141004 -0.215350 1.329663 0.041 Uiso 1 1 calc R U . . .
H15C H -0.162827 -0.096323 1.336043 0.041 Uiso 1 1 calc R U . . .
H6A H 0.424(3) 0.152(2) 1.642(2) 0.043(9) Uiso 1 1 d . . . . .
H2 H 0.515(3) 0.330(3) 0.807(3) 0.056(11) Uiso 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 -1.00 0.00 0.0440
-4.00 0.00 1.00 0.0420
-4.00 -1.00 3.00 0.0500
-3.00 1.00 0.00 0.0390
-3.00 -2.00 4.00 0.0580
-3.00 1.00 2.00 0.0430
-3.00 4.00 0.00 0.0380
-3.00 2.00 3.00 0.0400
-3.00 4.00 3.00 0.0410
-2.00 -3.00 3.00 0.0720
-2.00 1.00 -2.00 0.0380
-2.00 1.00 -1.00 0.0400
-2.00 -1.00 2.00 0.0560
-2.00 0.00 1.00 0.0430
-2.00 -1.00 3.00 0.0580
-2.00 3.00 -1.00 0.0340
-2.00 4.00 -1.00 0.0320
-1.00 0.00 0.00 0.0410
-1.00 -3.00 4.00 0.0630
-1.00 1.00 0.00 0.0400
-1.00 2.00 -1.00 0.0320
-1.00 -2.00 4.00 0.0610
-1.00 0.00 2.00 0.0530
-1.00 1.00 1.00 0.0380
-1.00 4.00 -1.00 0.0350
-1.00 0.00 4.00 0.0610
-1.00 3.00 2.00 0.0590
0.00 1.00 -1.00 0.0250
1.00 2.00 -2.00 0.0440
1.00 3.00 -4.00 0.0330
1.00 -2.00 2.00 0.0840
1.00 -3.00 3.00 0.0780
1.00 -3.00 -2.00 0.1190
2.00 2.00 -1.00 0.0660
2.00 -4.00 1.00 0.0980
2.00 0.00 3.00 0.1020
3.00 1.00 -3.00 0.0530
3.00 -3.00 2.00 0.0840
3.00 -4.00 0.00 0.0940
3.00 -4.00 -2.00 0.1000
3.00 -3.00 -4.00 0.1000
4.00 1.00 1.00 0.0900
4.00 -1.00 -1.00 0.0730
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 I1 C1 92.37(7) . . ?
C17 I2 C23 91.07(7) . . ?
O7 P2 O6 109.94(8) . . ?
O7 P2 O5 107.21(7) . . ?
O7 P2 O8 118.66(8) . . ?
O6 P2 O5 104.37(7) . . ?
O8 P2 O6 112.39(8) . . ?
O8 P2 O5 102.89(7) . . ?
O4 P1 O2 110.06(8) . . ?
O4 P1 O1 106.71(7) . . ?
O2 P1 O1 103.75(7) . . ?
O3 P1 O4 118.66(8) . . ?
O3 P1 O2 112.66(8) . . ?
O3 P1 O1 103.50(7) . . ?
P2 O6 H6A 115(2) . . ?
C18 O5 P2 118.04(11) . . ?
P1 O2 H2 110(3) . . ?
C2 O1 P1 120.13(11) . . ?
C12 C7 I1 118.01(12) . . ?
C12 C7 C8 123.98(16) . . ?
C8 C7 I1 117.85(13) . . ?
C6 C1 I1 121.14(13) . . ?
C2 C1 I1 117.44(12) . . ?
C2 C1 C6 121.42(16) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.02(17) . . ?
C5 C6 H6 120.0 . . ?
C28 C23 I2 118.53(13) . . ?
C28 C23 C24 123.57(16) . . ?
C24 C23 I2 117.80(13) . . ?
C22 C21 C20 118.26(17) . . ?
C22 C21 C29 120.63(18) . . ?
C20 C21 C29 121.11(17) . . ?
C6 C5 C4 118.31(16) . . ?
C6 C5 C13 120.59(17) . . ?
C4 C5 C13 121.10(16) . . ?
C7 C12 C16 124.03(16) . . ?
C11 C12 C7 116.06(16) . . ?
C11 C12 C16 119.90(16) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C17 120.34(17) . . ?
C17 C22 H22 119.8 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.37(17) . . ?
C3 C4 H4 119.3 . . ?
C22 C17 I2 119.39(13) . . ?
C18 C17 I2 119.46(13) . . ?
C18 C17 C22 121.11(16) . . ?
C23 C28 C32 123.47(16) . . ?
C27 C28 C23 116.50(16) . . ?
C27 C28 C32 120.03(16) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.32(17) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.22(17) . . ?
C19 C20 H20 119.4 . . ?
C12 C11 H11 118.6 . . ?
C10 C11 C12 122.72(17) . . ?
C10 C11 H11 118.6 . . ?
C28 C27 H27 118.8 . . ?
C26 C27 C28 122.42(17) . . ?
C26 C27 H27 118.8 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.19(17) . . ?
C2 C3 H3 119.9 . . ?
C7 C8 C14 123.29(16) . . ?
C9 C8 C7 116.73(17) . . ?
C9 C8 C14 119.96(17) . . ?
O5 C18 C17 121.65(16) . . ?
O5 C18 C19 119.63(16) . . ?
C19 C18 C17 118.67(16) . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C24 C30 122.84(17) . . ?
C25 C24 C23 116.86(17) . . ?
C25 C24 C30 120.28(17) . . ?
O1 C2 C1 121.33(15) . . ?
O1 C2 C3 119.87(16) . . ?
C1 C2 C3 118.63(16) . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C10 C9 118.28(17) . . ?
C11 C10 C15 121.56(19) . . ?
C9 C10 C15 120.16(18) . . ?
C8 C9 C10 122.15(17) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C26 C25 118.39(17) . . ?
C27 C26 C31 121.59(18) . . ?
C25 C26 C31 120.02(17) . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C25 C26 122.26(17) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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
I1 C7 2.1091(17) . ?
I1 C1 2.1133(17) . ?
I2 C23 2.1121(17) . ?
I2 C17 2.1086(17) . ?
P2 O7 1.4878(14) . ?
P2 O6 1.5614(13) . ?
P2 O5 1.6450(13) . ?
P2 O8 1.5033(13) . ?
P1 O4 1.4946(14) . ?
P1 O2 1.5715(13) . ?
P1 O1 1.6404(13) . ?
P1 O3 1.4923(14) . ?
O6 H6A 0.84(3) . ?
O5 C18 1.381(2) . ?
O2 H2 0.77(4) . ?
O1 C2 1.380(2) . ?
C7 C12 1.394(2) . ?
C7 C8 1.399(2) . ?
C1 C6 1.393(2) . ?
C1 C2 1.386(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(2) . ?
C23 C28 1.398(2) . ?
C23 C24 1.400(2) . ?
C21 C22 1.387(3) . ?
C21 C20 1.395(3) . ?
C21 C29 1.505(3) . ?
C5 C4 1.397(3) . ?
C5 C13 1.511(2) . ?
C12 C11 1.393(2) . ?
C12 C16 1.504(2) . ?
C22 H22 0.9500 . ?
C22 C17 1.394(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(3) . ?
C17 C18 1.386(2) . ?
C28 C27 1.394(2) . ?
C28 C32 1.509(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C19 C18 1.385(2) . ?
C20 H20 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(2) . ?
C8 C14 1.508(3) . ?
C8 C9 1.387(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 C30 1.509(3) . ?
C24 C25 1.389(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C10 C9 1.393(3) . ?
C10 C15 1.503(3) . ?
C9 H9 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 C25 1.392(3) . ?
C26 C31 1.503(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 H25 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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
I1 C7 C12 C11 172.19(13) . . . . ?
I1 C7 C12 C16 -9.0(2) . . . . ?
I1 C7 C8 C14 7.6(2) . . . . ?
I1 C7 C8 C9 -173.88(13) . . . . ?
I1 C1 C6 C5 178.09(13) . . . . ?
I1 C1 C2 O1 7.6(2) . . . . ?
I1 C1 C2 C3 -177.07(13) . . . . ?
I2 C23 C28 C27 -175.96(13) . . . . ?
I2 C23 C28 C32 4.7(2) . . . . ?
I2 C23 C24 C30 -5.3(2) . . . . ?
I2 C23 C24 C25 176.21(13) . . . . ?
I2 C17 C18 O5 -7.6(2) . . . . ?
I2 C17 C18 C19 175.03(13) . . . . ?
P2 O5 C18 C17 82.82(18) . . . . ?
P2 O5 C18 C19 -99.82(17) . . . . ?
P1 O1 C2 C1 -90.46(18) . . . . ?
P1 O1 C2 C3 94.25(17) . . . . ?
O7 P2 O5 C18 -54.00(14) . . . . ?
O6 P2 O5 C18 62.61(14) . . . . ?
O4 P1 O1 C2 56.81(14) . . . . ?
O8 P2 O5 C18 -179.87(12) . . . . ?
O2 P1 O1 C2 -59.44(14) . . . . ?
O3 P1 O1 C2 -177.25(13) . . . . ?
C7 C12 C11 C10 2.7(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C1 C6 C5 C4 -1.0(3) . . . . ?
C1 C6 C5 C13 178.93(17) . . . . ?
C6 C1 C2 O1 -173.07(15) . . . . ?
C6 C1 C2 C3 2.3(3) . . . . ?
C6 C5 C4 C3 2.1(3) . . . . ?
C23 C28 C27 C26 -0.5(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C21 C22 C17 I2 -176.42(14) . . . . ?
C21 C22 C17 C18 1.3(3) . . . . ?
C5 C4 C3 C2 -1.1(3) . . . . ?
C12 C7 C8 C14 -177.11(18) . . . . ?
C12 C7 C8 C9 1.4(3) . . . . ?
C12 C11 C10 C9 -0.6(3) . . . . ?
C12 C11 C10 C15 178.69(18) . . . . ?
C22 C21 C20 C19 -2.3(3) . . . . ?
C22 C17 C18 O5 174.69(16) . . . . ?
C22 C17 C18 C19 -2.7(3) . . . . ?
C4 C3 C2 O1 174.28(16) . . . . ?
C4 C3 C2 C1 -1.1(3) . . . . ?
C28 C23 C24 C30 178.41(18) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
C28 C27 C26 C25 0.5(3) . . . . ?
C28 C27 C26 C31 -179.06(17) . . . . ?
C20 C21 C22 C17 1.2(3) . . . . ?
C20 C19 C18 O5 -175.88(16) . . . . ?
C20 C19 C18 C17 1.6(3) . . . . ?
C11 C10 C9 C8 -1.2(3) . . . . ?
C27 C26 C25 C24 -0.3(3) . . . . ?
C8 C7 C12 C11 -3.1(3) . . . . ?
C8 C7 C12 C16 175.73(17) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C14 C8 C9 C10 179.41(18) . . . . ?
C24 C23 C28 C27 0.3(3) . . . . ?
C24 C23 C28 C32 -179.06(17) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C13 C5 C4 C3 -177.79(17) . . . . ?
C29 C21 C22 C17 -179.14(19) . . . . ?
C29 C21 C20 C19 178.01(19) . . . . ?
C32 C28 C27 C26 178.87(17) . . . . ?
C16 C12 C11 C10 -176.19(17) . . . . ?
C30 C24 C25 C26 -178.48(18) . . . . ?
C31 C26 C25 C24 179.31(18) . . . . ?
C15 C10 C9 C8 179.44(18) . . . . ?
