# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_kochjr230113_0m
_database_code_depnum_ccdc_archive 'CCDC 2350898'
loop_
_audit_author_name
_audit_author_address
'Pim Puylaert'
;University of Bremen
Germany
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2024-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 I O4 P'
_chemical_formula_sum            'C16 H18 I O4 P'
_chemical_formula_weight         432.17
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5418(5)
_cell_length_b                   12.7822(5)
_cell_length_c                   13.0647(6)
_cell_angle_alpha                97.395(2)
_cell_angle_beta                 95.008(2)
_cell_angle_gamma                107.951(2)
_cell_volume                     1645.70(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      36.38
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
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

_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7700
_reflns_number_total             8194
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.807
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.046
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kochjr230112_0m
_database_code_depnum_ccdc_archive 'CCDC 2350899'
loop_
_audit_author_name
_audit_author_address
'Pim Puylaert'
;University of Bremen
Germany
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2024-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H10 I O5 P'
_chemical_formula_sum            'C8 H10 I O5 P'
_chemical_formula_weight         344.03
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.585(3)
_cell_length_b                   4.4660(6)
_cell_length_c                   22.660(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.875(4)
_cell_angle_gamma                90
_cell_volume                     2251.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5064
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.7600.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26909
_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         26.021
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1908
_reflns_number_total             2218
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+3.3260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0653
_refine_special_details          ?
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4A)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.66700(2) 0.53332(5) 0.51878(2) 0.01806(10) Uani 1 1 d . . . . .
P1 P 0.79388(4) 0.5740(2) 0.61642(4) 0.0171(2) Uani 1 1 d . . . . .
O2 O 0.76431(12) 0.4337(6) 0.55786(12) 0.0213(6) Uani 1 1 d . . . . .
O3 O 0.83425(13) 0.8323(6) 0.61150(12) 0.0227(6) Uani 1 1 d . . . . .
O5 O 0.57934(12) 0.6098(7) 0.49491(12) 0.0252(6) Uani 1 1 d . . . . .
O4 O 0.82520(13) 0.3314(6) 0.65919(12) 0.0222(6) Uani 1 1 d . . . . .
H4 H 0.822411 0.165165 0.641571 0.033 Uiso 1 1 calc R U . . .
O1 O 0.74054(12) 0.7073(6) 0.64800(11) 0.0198(6) Uani 1 1 d . . . . .
C1 C 0.65349(17) 0.4140(8) 0.60481(17) 0.0189(8) Uani 1 1 d . . . . .
C6 C 0.69264(18) 0.5217(8) 0.65432(18) 0.0196(8) Uani 1 1 d . . . . .
C5 C 0.68237(19) 0.4509(9) 0.71149(18) 0.0227(8) Uani 1 1 d . . . . .
H5 H 0.708657 0.523413 0.745763 0.027 Uiso 1 1 calc R U . . .
C7 C 0.55017(19) 0.4120(10) 0.44809(19) 0.0290(9) Uani 1 1 d . . . . .
H7A H 0.566604 0.447055 0.411378 0.043 Uiso 1 1 calc R U . . .
H7B H 0.506854 0.451784 0.440466 0.043 Uiso 1 1 calc R U . . .
H7C H 0.557320 0.203443 0.460774 0.043 Uiso 1 1 calc R U . . .
C2 C 0.60561(18) 0.2310(9) 0.61165(18) 0.0228(9) Uani 1 1 d . . . . .
H2 H 0.580065 0.153973 0.577322 0.027 Uiso 1 1 calc R U . . .
C3 C 0.59482(19) 0.1597(9) 0.66849(18) 0.0236(9) Uani 1 1 d . . . . .
C4 C 0.63380(18) 0.2749(9) 0.71807(18) 0.0240(9) Uani 1 1 d . . . . .
H4A H 0.626567 0.230542 0.757222 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5424(2) -0.0336(10) 0.6768(2) 0.0311(10) Uani 1 1 d . . . . .
H8A H 0.505094 0.081051 0.666479 0.047 Uiso 1 1 calc R U . . .
H8B H 0.547200 -0.098525 0.718683 0.047 Uiso 1 1 calc R U . . .
H8C H 0.540821 -0.209516 0.650735 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 2.268(3) . ?
I1 O5 1.990(3) . ?
I1 C1 2.093(4) . ?
P1 O2 1.515(3) . ?
P1 O3 1.486(3) . ?
P1 O4 1.542(3) . ?
P1 O1 1.617(3) . ?
O5 C7 1.449(5) . ?
O4 H4 0.8400 . ?
O1 C6 1.390(5) . ?
C1 C6 1.390(6) . ?
C1 C2 1.385(5) . ?
C6 C5 1.391(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.388(5) . ?
C3 C4 1.401(6) . ?
C3 C8 1.503(6) . ?
C4 H4A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
O5 I1 O2 172.66(10) . . ?
O5 I1 C1 89.99(13) . . ?
C1 I1 O2 82.69(13) . . ?
O2 P1 O4 110.20(15) . . ?
O2 P1 O1 106.87(15) . . ?
O3 P1 O2 116.06(16) . . ?
O3 P1 O4 111.80(17) . . ?
O3 P1 O1 105.11(15) . . ?
O4 P1 O1 106.07(15) . . ?
P1 O2 I1 120.84(14) . . ?
C7 O5 I1 113.6(2) . . ?
P1 O4 H4 109.5 . . ?
C6 O1 P1 118.6(2) . . ?
C6 C1 I1 119.3(3) . . ?
C2 C1 I1 119.7(3) . . ?
C2 C1 C6 121.0(3) . . ?
O1 C6 C5 119.2(4) . . ?
C1 C6 O1 121.5(3) . . ?
C1 C6 C5 119.2(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
O5 C7 H7A 109.5 . . ?
O5 C7 H7B 109.5 . . ?
O5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 C8 121.0(4) . . ?
C4 C3 C8 120.7(4) . . ?
C5 C4 C3 121.7(4) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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 C1 C6 O1 0.1(5) . . . . ?
I1 C1 C6 C5 177.7(3) . . . . ?
I1 C1 C2 C3 -177.5(3) . . . . ?
P1 O1 C6 C1 -65.1(4) . . . . ?
P1 O1 C6 C5 117.3(3) . . . . ?
O2 P1 O1 C6 51.0(3) . . . . ?
O3 P1 O2 I1 -101.90(19) . . . . ?
O3 P1 O1 C6 174.8(3) . . . . ?
O4 P1 O2 I1 129.76(17) . . . . ?
O4 P1 O1 C6 -66.6(3) . . . . ?
O1 P1 O2 I1 14.9(2) . . . . ?
O1 C6 C5 C4 177.9(3) . . . . ?
C1 C6 C5 C4 0.2(6) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C1 C2 C3 C8 178.8(4) . . . . ?
C6 C1 C2 C3 2.1(6) . . . . ?
C6 C5 C4 C3 1.2(6) . . . . ?
C2 C1 C6 O1 -179.5(3) . . . . ?
C2 C1 C6 C5 -1.8(6) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C8 C3 C4 C5 179.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
