# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_pro214_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2097993'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold '
;Chemistry and Biochemistry Department, University of California San Diego
United States of America
;
_audit_update_record             
;
2021-11-07 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H50 I2, 2(C2 F3 O2)'
_chemical_formula_sum            'C50 H50 F6 I2 O4'
_chemical_formula_weight         1082.70
_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'
F F 0.0171 0.0103 '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'

_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                   12.7903(7)
_cell_length_b                   14.1970(6)
_cell_length_c                   14.4995(8)
_cell_angle_alpha                67.9580(10)
_cell_angle_beta                 74.535(2)
_cell_angle_gamma                80.5310(10)
_cell_volume                     2345.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8181
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1310 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.8950.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8537
_reflns_number_total             9576
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+1.3492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0634
_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:
 C37(H37), C35(H35), C34(H34), C19(H19), C38(H38), C22(H22), C21(H21),
 C12(H12), C30(H30), C18(H18), C28(H28), C31(H31), C10(H10), C9(H9)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C24(H24A,H24B,H24C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C), C25(H25A,
 H25B,H25C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C16(H16A,H16B,H16C),
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.47585(2) 0.56678(2) 0.35268(2) 0.01594(5) Uani 1 1 d . . . . .
I2 I 1.00040(2) 0.42654(2) 0.15807(2) 0.01701(5) Uani 1 1 d . . . . .
F2 F 0.08795(11) 0.72461(11) 0.42774(11) 0.0338(3) Uani 1 1 d . . . . .
F5 F 1.40102(12) 0.31342(13) 0.08611(12) 0.0416(4) Uani 1 1 d . . . . .
O4 O 1.17943(13) 0.33072(12) 0.09519(13) 0.0279(4) Uani 1 1 d . . . . .
O2 O 0.30723(13) 0.66787(12) 0.41539(13) 0.0278(4) Uani 1 1 d . . . . .
F1 F 0.05204(14) 0.60353(15) 0.57189(16) 0.0734(7) Uani 1 1 d . . . . .
O3 O 1.21449(13) 0.49163(12) -0.00582(13) 0.0286(4) Uani 1 1 d . . . . .
F3 F 0.13810(16) 0.72671(16) 0.55518(15) 0.0615(6) Uani 1 1 d . . . . .
O1 O 0.24510(15) 0.51461(13) 0.51316(15) 0.0379(4) Uani 1 1 d . . . . .
C4 C 0.84011(16) 0.47150(16) 0.21790(16) 0.0163(4) Uani 1 1 d . . . . .
C1 C 0.63502(16) 0.52066(16) 0.29033(16) 0.0157(4) Uani 1 1 d . . . . .
C6 C 0.65950(17) 0.42151(16) 0.28981(16) 0.0166(4) Uani 1 1 d . . . . .
C3 C 0.81634(17) 0.56991(16) 0.21945(16) 0.0167(4) Uani 1 1 d . . . . .
C37 C 0.39942(17) 0.31522(16) 0.30778(17) 0.0203(5) Uani 1 1 d . . . . .
H37 H 0.354046 0.320382 0.263558 0.024 Uiso 1 1 calc R U . . .
F6 F 1.37258(17) 0.2984(2) -0.04357(17) 0.0847(9) Uani 1 1 d . . . . .
C27 C 0.92929(17) 0.28949(15) 0.20001(16) 0.0171(4) Uani 1 1 d . . . . .
C35 C 0.43843(18) 0.25188(17) 0.47334(17) 0.0228(5) Uani 1 1 d . . . . .
H35 H 0.419756 0.212770 0.544066 0.027 Uiso 1 1 calc R U . . .
C5 C 0.76810(17) 0.39586(16) 0.24929(15) 0.0158(4) Uani 1 1 d . . . . .
C7 C 0.54504(17) 0.70780(15) 0.29339(16) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.70710(17) 0.59730(16) 0.25502(15) 0.0158(4) Uani 1 1 d . . . . .
C36 C 0.36676(17) 0.26083(16) 0.41193(17) 0.0186(4) Uani 1 1 d . . . . .
C20 C 1.12832(17) 0.68942(16) 0.13287(17) 0.0187(4) Uani 1 1 d . . . . .
C33 C 0.56549(16) 0.35539(15) 0.33014(16) 0.0157(4) Uani 1 1 d . . . . .
C34 C 0.53559(17) 0.29828(17) 0.43408(17) 0.0208(5) Uani 1 1 d . . . . .
H34 H 0.582115 0.291301 0.477890 0.025 Uiso 1 1 calc R U . . .
C17 C 0.91309(16) 0.63127(15) 0.18830(16) 0.0165(4) Uani 1 1 d . . . . .
C19 C 1.07006(18) 0.65772(17) 0.23505(17) 0.0222(5) Uani 1 1 d . . . . .
H19 H 1.103981 0.656068 0.286539 0.027 Uiso 1 1 calc R U . . .
C38 C 0.49712(17) 0.36209(16) 0.26729(17) 0.0199(4) Uani 1 1 d . . . . .
H38 H 0.517305 0.398974 0.196124 0.024 Uiso 1 1 calc R U . . .
C22 C 0.96652(17) 0.67056(16) 0.08548(17) 0.0194(4) Uani 1 1 d . . . . .
H22 H 0.930210 0.677803 0.033691 0.023 Uiso 1 1 calc R U . . .
C32 C 0.81653(17) 0.29769(15) 0.23822(16) 0.0163(4) Uani 1 1 d . . . . .
C47 C 0.23689(18) 0.60698(17) 0.47698(17) 0.0216(5) Uani 1 1 d . . . . .
C21 C 1.07257(17) 0.69905(16) 0.05874(17) 0.0203(5) Uani 1 1 d . . . . .
H21 H 1.107745 0.725600 -0.011382 0.024 Uiso 1 1 calc R U . . .
C12 C 0.48345(17) 0.79840(16) 0.28936(16) 0.0187(4) Uani 1 1 d . . . . .
H12 H 0.407402 0.798939 0.317864 0.022 Uiso 1 1 calc R U . . .
C49 C 1.23924(17) 0.40091(17) 0.03333(17) 0.0201(5) Uani 1 1 d . . . . .
C30 C 0.82071(18) 0.12356(16) 0.24583(17) 0.0203(5) Uani 1 1 d . . . . .
H30 H 0.781862 0.065855 0.261709 0.024 Uiso 1 1 calc R U . . .
C18 C 0.96477(17) 0.62884(16) 0.26283(17) 0.0202(4) Uani 1 1 d . . . . .
H18 H 0.927576 0.607349 0.332613 0.024 Uiso 1 1 calc R U . . .
F4 F 1.42065(16) 0.43733(17) -0.0542(2) 0.1224(13) Uani 1 1 d . . . . .
C23 C 1.25090(18) 0.70092(17) 0.10723(17) 0.0230(5) Uani 1 1 d . . . . .
C8 C 0.65679(17) 0.69882(16) 0.25407(16) 0.0166(4) Uani 1 1 d . . . . .
C48 C 0.1272(2) 0.6640(2) 0.50830(18) 0.0296(6) Uani 1 1 d . . . . .
C46 C 0.19148(19) 0.2663(2) 0.53698(19) 0.0298(5) Uani 1 1 d . . . . .
H46A H 0.232061 0.254446 0.589367 0.045 Uiso 1 1 calc R U . . .
H46B H 0.120755 0.237152 0.569306 0.045 Uiso 1 1 calc R U . . .
H46C H 0.180415 0.339686 0.501206 0.045 Uiso 1 1 calc R U . . .
C28 C 0.98829(17) 0.20338(16) 0.18603(16) 0.0185(4) Uani 1 1 d . . . . .
H28 H 1.065052 0.202431 0.161883 0.022 Uiso 1 1 calc R U . . .
C31 C 0.76333(17) 0.21042(16) 0.26118(16) 0.0194(4) Uani 1 1 d . . . . .
H31 H 0.686914 0.210537 0.287642 0.023 Uiso 1 1 calc R U . . .
C29 C 0.93305(18) 0.11759(16) 0.20805(16) 0.0190(4) Uani 1 1 d . . . . .
C10 C 0.64823(18) 0.88212(17) 0.20427(18) 0.0235(5) Uani 1 1 d . . . . .
H10 H 0.685118 0.943061 0.173341 0.028 Uiso 1 1 calc R U . . .
C43 C 0.25639(17) 0.21511(17) 0.45991(17) 0.0220(5) Uani 1 1 d . . . . .
C9 C 0.70809(18) 0.79031(16) 0.20966(17) 0.0210(5) Uani 1 1 d . . . . .
H9 H 0.784492 0.789425 0.183040 0.025 Uiso 1 1 calc R U . . .
C11 C 0.53561(18) 0.88884(17) 0.24251(18) 0.0218(5) Uani 1 1 d . . . . .
C50 C 1.3591(2) 0.3629(2) 0.00554(18) 0.0317(6) Uani 1 1 d . . . . .
C39 C 0.99825(19) 0.02166(16) 0.19208(18) 0.0233(5) Uani 1 1 d . . . . .
C45 C 0.1895(2) 0.2329(2) 0.3806(2) 0.0311(6) Uani 1 1 d . . . . .
H45A H 0.120108 0.201613 0.414733 0.047 Uiso 1 1 calc R U . . .
H45B H 0.230000 0.202093 0.329997 0.047 Uiso 1 1 calc R U . . .
H45C H 0.175730 0.306221 0.346346 0.047 Uiso 1 1 calc R U . . .
C24 C 1.27625(19) 0.77395(19) 0.1528(2) 0.0289(5) Uani 1 1 d . . . . .
H24A H 1.355023 0.779176 0.136114 0.043 Uiso 1 1 calc R U . . .
H24B H 1.249700 0.747898 0.227075 0.043 Uiso 1 1 calc R U . . .
H24C H 1.240214 0.841415 0.124146 0.043 Uiso 1 1 calc R U . . .
C42 C 0.9246(2) -0.05264(18) 0.1913(2) 0.0332(6) Uani 1 1 d . . . . .
H42A H 0.870966 -0.073213 0.256351 0.050 Uiso 1 1 calc R U . . .
H42B H 0.968757 -0.112958 0.181612 0.050 Uiso 1 1 calc R U . . .
H42C H 0.886907 -0.019334 0.135276 0.050 Uiso 1 1 calc R U . . .
C44 C 0.2741(2) 0.09991(18) 0.5157(2) 0.0325(6) Uani 1 1 d . . . . .
H44A H 0.311875 0.088076 0.570050 0.049 Uiso 1 1 calc R U . . .
H44B H 0.318123 0.068111 0.467109 0.049 Uiso 1 1 calc R U . . .
H44C H 0.203542 0.070094 0.545432 0.049 Uiso 1 1 calc R U . . .
C26 C 1.2989(2) 0.7375(2) -0.0074(2) 0.0368(6) Uani 1 1 d . . . . .
H26A H 1.263700 0.804256 -0.039990 0.055 Uiso 1 1 calc R U . . .
H26B H 1.286731 0.688608 -0.035754 0.055 Uiso 1 1 calc R U . . .
H26C H 1.377201 0.743334 -0.020156 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5218(2) 1.0561(2) 0.2687(3) 0.0416(7) Uani 1 1 d . . . . .
H15A H 0.519424 1.020159 0.341534 0.062 Uiso 1 1 calc R U . . .
H15B H 0.480440 1.122299 0.259009 0.062 Uiso 1 1 calc R U . . .
H15C H 0.597516 1.066409 0.231271 0.062 Uiso 1 1 calc R U . . .
C25 C 1.30544(19) 0.59401(19) 0.1559(2) 0.0305(5) Uani 1 1 d . . . . .
H25A H 1.384457 0.597704 0.139397 0.046 Uiso 1 1 calc R U . . .
H25B H 1.287999 0.546118 0.128975 0.046 Uiso 1 1 calc R U . . .
H25C H 1.278383 0.570551 0.230192 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4719(2) 0.99264(18) 0.2285(2) 0.0294(5) Uani 1 1 d . . . . .
C41 C 1.0812(2) 0.05097(18) 0.0892(2) 0.0354(6) Uani 1 1 d . . . . .
H41A H 1.043506 0.090540 0.034373 0.053 Uiso 1 1 calc R U . . .
H41B H 1.118014 -0.010937 0.077137 0.053 Uiso 1 1 calc R U . . .
H41C H 1.134986 0.092023 0.090515 0.053 Uiso 1 1 calc R U . . .
C40 C 1.0570(2) -0.03110(19) 0.2794(2) 0.0333(6) Uani 1 1 d . . . . .
H40A H 1.104942 0.015845 0.279819 0.050 Uiso 1 1 calc R U . . .
H40B H 1.100293 -0.091787 0.269783 0.050 Uiso 1 1 calc R U . . .
H40C H 1.003337 -0.051183 0.344507 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3525(2) 0.9823(2) 0.2831(3) 0.0475(8) Uani 1 1 d . . . . .
H16A H 0.318932 0.944455 0.255561 0.071 Uiso 1 1 calc R U . . .
H16B H 0.314829 1.050171 0.272567 0.071 Uiso 1 1 calc R U . . .
H16C H 0.346952 0.945549 0.356317 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4781(3) 1.0481(2) 0.1130(3) 0.0551(9) Uani 1 1 d . . . . .
H14A H 0.554388 1.056721 0.076696 0.083 Uiso 1 1 calc R U . . .
H14B H 0.438234 1.115148 0.101877 0.083 Uiso 1 1 calc R U . . .
H14C H 0.445752 1.007752 0.087316 0.083 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 C1 2.101(2) . ?
I1 C7 2.101(2) . ?
I2 C4 2.098(2) . ?
I2 C27 2.093(2) . ?
F2 C48 1.332(3) . ?
F5 C50 1.319(3) . ?
O4 C49 1.264(3) . ?
O2 C47 1.266(3) . ?
F1 C48 1.310(3) . ?
O3 C49 1.222(3) . ?
F3 C48 1.349(3) . ?
O1 C47 1.214(3) . ?
C4 C3 1.388(3) . ?
C4 C5 1.394(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.399(3) . ?
C6 C5 1.402(3) . ?
C6 C33 1.501(3) . ?
C3 C2 1.399(3) . ?
C3 C17 1.502(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.395(3) . ?
C37 C38 1.392(3) . ?
F6 C50 1.322(3) . ?
C27 C32 1.403(3) . ?
C27 C28 1.381(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(3) . ?
C35 C34 1.383(3) . ?
C5 C32 1.477(3) . ?
C7 C12 1.383(3) . ?
C7 C8 1.394(3) . ?
C2 C8 1.475(3) . ?
C36 C43 1.529(3) . ?
C20 C19 1.405(3) . ?
C20 C21 1.396(3) . ?
C20 C23 1.533(3) . ?
C33 C34 1.397(3) . ?
C33 C38 1.392(3) . ?
C34 H34 0.9500 . ?
C17 C22 1.399(3) . ?
C17 C18 1.397(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(3) . ?
C38 H38 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.391(3) . ?
C32 C31 1.398(3) . ?
C47 C48 1.547(3) . ?
C21 H21 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.393(3) . ?
C49 C50 1.537(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(3) . ?
C30 C29 1.395(3) . ?
C18 H18 0.9500 . ?
F4 C50 1.308(3) . ?
C23 C24 1.534(3) . ?
C23 C26 1.524(3) . ?
C23 C25 1.549(3) . ?
C8 C9 1.400(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C43 1.543(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(3) . ?
C31 H31 0.9500 . ?
C29 C39 1.537(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(3) . ?
C10 C11 1.400(3) . ?
C43 C45 1.534(3) . ?
C43 C44 1.537(3) . ?
C9 H9 0.9500 . ?
C11 C13 1.531(3) . ?
C39 C42 1.531(3) . ?
C39 C41 1.536(3) . ?
C39 C40 1.529(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C13 1.530(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 C16 1.524(4) . ?
C13 C14 1.545(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C1 I1 C7 80.94(8) . . ?
C27 I2 C4 81.08(8) . . ?
C3 C4 I2 118.96(15) . . ?
C3 C4 C5 127.62(19) . . ?
C5 C4 I2 113.39(15) . . ?
C6 C1 I1 119.93(15) . . ?
C6 C1 C2 127.04(19) . . ?
C2 C1 I1 113.01(15) . . ?
C1 C6 C5 116.48(19) . . ?
C1 C6 C33 115.96(18) . . ?
C5 C6 C33 127.53(19) . . ?
C4 C3 C2 116.39(19) . . ?
C4 C3 C17 115.16(18) . . ?
C2 C3 C17 128.34(19) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C38 C37 C36 121.4(2) . . ?
C32 C27 I2 112.43(15) . . ?
C28 C27 I2 122.45(16) . . ?
C28 C27 C32 125.05(19) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 121.9(2) . . ?
C4 C5 C6 116.05(19) . . ?
C4 C5 C32 115.78(18) . . ?
C6 C5 C32 128.14(19) . . ?
C12 C7 I1 122.55(15) . . ?
C12 C7 C8 125.23(19) . . ?
C8 C7 I1 112.11(15) . . ?
C1 C2 C3 116.29(19) . . ?
C1 C2 C8 115.47(18) . . ?
C3 C2 C8 128.11(19) . . ?
C37 C36 C35 117.18(19) . . ?
C37 C36 C43 122.64(19) . . ?
C35 C36 C43 120.16(19) . . ?
C19 C20 C23 120.14(19) . . ?
C21 C20 C19 117.2(2) . . ?
C21 C20 C23 122.3(2) . . ?
C34 C33 C6 120.67(19) . . ?
C38 C33 C6 119.96(19) . . ?
C38 C33 C34 118.67(19) . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C22 C17 C3 120.30(19) . . ?
C18 C17 C3 119.20(19) . . ?
C18 C17 C22 118.81(19) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 C20 121.9(2) . . ?
C18 C19 H19 119.0 . . ?
C37 C38 H38 119.7 . . ?
C33 C38 C37 120.6(2) . . ?
C33 C38 H38 119.7 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.3(2) . . ?
C21 C22 H22 119.8 . . ?
C27 C32 C5 117.14(18) . . ?
C31 C32 C27 115.06(19) . . ?
C31 C32 C5 127.80(19) . . ?
O2 C47 C48 111.8(2) . . ?
O1 C47 O2 129.4(2) . . ?
O1 C47 C48 118.7(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21 119.3 . . ?
C7 C12 H12 120.8 . . ?
C7 C12 C11 118.4(2) . . ?
C11 C12 H12 120.8 . . ?
O4 C49 C50 113.1(2) . . ?
O3 C49 O4 129.1(2) . . ?
O3 C49 C50 117.8(2) . . ?
C31 C30 H30 118.6 . . ?
C31 C30 C29 122.7(2) . . ?
C29 C30 H30 118.6 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C20 C23 C24 111.13(19) . . ?
C20 C23 C25 106.94(18) . . ?
C24 C23 C25 108.68(19) . . ?
C26 C23 C20 112.29(19) . . ?
C26 C23 C24 109.5(2) . . ?
C26 C23 C25 108.2(2) . . ?
C7 C8 C2 117.76(18) . . ?
C7 C8 C9 115.45(19) . . ?
C9 C8 C2 126.55(19) . . ?
F2 C48 F3 104.8(2) . . ?
F2 C48 C47 112.04(19) . . ?
F1 C48 F2 108.3(2) . . ?
F1 C48 F3 105.9(2) . . ?
F1 C48 C47 113.7(2) . . ?
F3 C48 C47 111.6(2) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(2) . . ?
C29 C28 H28 120.6 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 120.9(2) . . ?
C30 C31 H31 119.5 . . ?
C30 C29 C28 117.43(19) . . ?
C30 C29 C39 123.50(19) . . ?
C28 C29 C39 119.06(19) . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.7(2) . . ?
C11 C10 H10 118.6 . . ?
C36 C43 C46 108.30(18) . . ?
C36 C43 C45 112.47(19) . . ?
C36 C43 C44 109.23(18) . . ?
C45 C43 C46 108.13(19) . . ?
C45 C43 C44 108.99(19) . . ?
C44 C43 C46 109.7(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C12 C11 C10 117.7(2) . . ?
C12 C11 C13 121.5(2) . . ?
C10 C11 C13 120.8(2) . . ?
F5 C50 F6 105.2(2) . . ?
F5 C50 C49 113.08(19) . . ?
F6 C50 C49 112.3(2) . . ?
F4 C50 F5 107.4(3) . . ?
F4 C50 F6 106.0(3) . . ?
F4 C50 C49 112.2(2) . . ?
C42 C39 C29 111.78(19) . . ?
C42 C39 C41 107.6(2) . . ?
C41 C39 C29 110.10(18) . . ?
C40 C39 C29 108.23(19) . . ?
C40 C39 C42 109.1(2) . . ?
C40 C39 C41 110.1(2) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C13 C14 107.8(2) . . ?
C15 C13 C11 110.3(2) . . ?
C15 C13 C14 109.4(2) . . ?
C16 C13 C11 112.0(2) . . ?
C16 C13 C15 108.9(2) . . ?
C16 C13 C14 108.3(2) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 C5 -178.39(15) . . . . ?
I1 C1 C6 C33 3.3(3) . . . . ?
I1 C1 C2 C3 175.36(15) . . . . ?
I1 C1 C2 C8 -8.3(2) . . . . ?
I1 C7 C12 C11 -175.77(16) . . . . ?
I1 C7 C8 C2 2.9(2) . . . . ?
I1 C7 C8 C9 177.71(15) . . . . ?
I2 C4 C3 C2 176.61(15) . . . . ?
I2 C4 C3 C17 -6.9(3) . . . . ?
I2 C4 C5 C6 -179.85(15) . . . . ?
I2 C4 C5 C32 1.8(2) . . . . ?
I2 C27 C32 C5 -3.9(2) . . . . ?
I2 C27 C32 C31 175.92(15) . . . . ?
I2 C27 C28 C29 -174.62(15) . . . . ?
O4 C49 C50 F5 -54.9(3) . . . . ?
O4 C49 C50 F6 64.0(3) . . . . ?
O4 C49 C50 F4 -176.6(3) . . . . ?
O2 C47 C48 F2 56.6(3) . . . . ?
O2 C47 C48 F1 179.8(2) . . . . ?
O2 C47 C48 F3 -60.5(3) . . . . ?
O3 C49 C50 F5 125.3(2) . . . . ?
O3 C49 C50 F6 -115.8(3) . . . . ?
O3 C49 C50 F4 3.6(4) . . . . ?
O1 C47 C48 F2 -124.1(2) . . . . ?
O1 C47 C48 F1 -0.9(3) . . . . ?
O1 C47 C48 F3 118.7(3) . . . . ?
C4 C3 C2 C1 3.4(3) . . . . ?
C4 C3 C2 C8 -172.3(2) . . . . ?
C4 C3 C17 C22 74.7(3) . . . . ?
C4 C3 C17 C18 -90.4(2) . . . . ?
C4 C5 C32 C27 1.5(3) . . . . ?
C4 C5 C32 C31 -178.3(2) . . . . ?
C1 C6 C5 C4 2.5(3) . . . . ?
C1 C6 C5 C32 -179.3(2) . . . . ?
C1 C6 C33 C34 -88.3(2) . . . . ?
C1 C6 C33 C38 82.0(3) . . . . ?
C1 C2 C8 C7 3.7(3) . . . . ?
C1 C2 C8 C9 -170.5(2) . . . . ?
C6 C1 C2 C3 -3.0(3) . . . . ?
C6 C1 C2 C8 173.3(2) . . . . ?
C6 C5 C32 C27 -176.7(2) . . . . ?
C6 C5 C32 C31 3.5(4) . . . . ?
C6 C33 C34 C35 168.7(2) . . . . ?
C6 C33 C38 C37 -168.6(2) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C3 C4 C5 C32 179.7(2) . . . . ?
C3 C2 C8 C7 179.5(2) . . . . ?
C3 C2 C8 C9 5.3(4) . . . . ?
C3 C17 C22 C21 -160.0(2) . . . . ?
C3 C17 C18 C19 160.4(2) . . . . ?
C37 C36 C43 C46 -117.5(2) . . . . ?
C37 C36 C43 C45 2.0(3) . . . . ?
C37 C36 C43 C44 123.1(2) . . . . ?
C27 C32 C31 C30 -0.2(3) . . . . ?
C27 C28 C29 C30 -1.7(3) . . . . ?
C27 C28 C29 C39 179.67(19) . . . . ?
C35 C36 C43 C46 60.5(3) . . . . ?
C35 C36 C43 C45 179.9(2) . . . . ?
C35 C36 C43 C44 -58.9(3) . . . . ?
C5 C4 C3 C2 -1.2(3) . . . . ?
C5 C4 C3 C17 175.3(2) . . . . ?
C5 C6 C33 C34 93.6(3) . . . . ?
C5 C6 C33 C38 -96.1(3) . . . . ?
C5 C32 C31 C30 179.6(2) . . . . ?
C7 C12 C11 C10 -1.4(3) . . . . ?
C7 C12 C11 C13 175.7(2) . . . . ?
C7 C8 C9 C10 -1.7(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C1 C6 C33 -178.5(2) . . . . ?
C2 C3 C17 C22 -109.3(3) . . . . ?
C2 C3 C17 C18 85.7(3) . . . . ?
C2 C8 C9 C10 172.7(2) . . . . ?
C36 C37 C38 C33 0.3(3) . . . . ?
C36 C35 C34 C33 -0.6(3) . . . . ?
C20 C19 C18 C17 -0.4(3) . . . . ?
C33 C6 C5 C4 -179.4(2) . . . . ?
C33 C6 C5 C32 -1.2(4) . . . . ?
C34 C35 C36 C37 2.7(3) . . . . ?
C34 C35 C36 C43 -175.3(2) . . . . ?
C34 C33 C38 C37 1.8(3) . . . . ?
C17 C3 C2 C1 -172.5(2) . . . . ?
C17 C3 C2 C8 11.7(4) . . . . ?
C17 C22 C21 C20 0.0(3) . . . . ?
C19 C20 C21 C22 -5.1(3) . . . . ?
C19 C20 C23 C24 -56.1(3) . . . . ?
C19 C20 C23 C26 -179.1(2) . . . . ?
C19 C20 C23 C25 62.4(3) . . . . ?
C38 C37 C36 C35 -2.5(3) . . . . ?
C38 C37 C36 C43 175.4(2) . . . . ?
C38 C33 C34 C35 -1.7(3) . . . . ?
C22 C17 C18 C19 -4.8(3) . . . . ?
C32 C27 C28 C29 2.1(3) . . . . ?
C21 C20 C19 C18 5.3(3) . . . . ?
C21 C20 C23 C24 130.8(2) . . . . ?
C21 C20 C23 C26 7.8(3) . . . . ?
C21 C20 C23 C25 -110.7(2) . . . . ?
C12 C7 C8 C2 -173.4(2) . . . . ?
C12 C7 C8 C9 1.5(3) . . . . ?
C12 C11 C13 C15 129.0(2) . . . . ?
C12 C11 C13 C16 7.5(3) . . . . ?
C12 C11 C13 C14 -111.5(3) . . . . ?
C30 C29 C39 C42 17.1(3) . . . . ?
C30 C29 C39 C41 136.6(2) . . . . ?
C30 C29 C39 C40 -103.1(3) . . . . ?
C18 C17 C22 C21 5.0(3) . . . . ?
C23 C20 C19 C18 -168.2(2) . . . . ?
C23 C20 C21 C22 168.2(2) . . . . ?
C8 C7 C12 C11 0.1(3) . . . . ?
C28 C27 C32 C5 179.0(2) . . . . ?
C28 C27 C32 C31 -1.1(3) . . . . ?
C28 C29 C39 C42 -164.4(2) . . . . ?
C28 C29 C39 C41 -44.9(3) . . . . ?
C28 C29 C39 C40 75.5(3) . . . . ?
C31 C30 C29 C28 0.5(3) . . . . ?
C31 C30 C29 C39 179.0(2) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C10 C11 C13 C15 -53.9(3) . . . . ?
C10 C11 C13 C16 -175.4(2) . . . . ?
C10 C11 C13 C14 65.5(3) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C9 C10 C11 C13 -175.9(2) . . . . ?
C11 C10 C9 C8 0.4(4) . . . . ?

_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_pro219_200k_sq
_database_code_depnum_ccdc_archive 'CCDC 2097992'
loop_
_audit_author_name
_audit_author_address
Milan
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H64 I2 O8'
_chemical_formula_sum            'C54 H64 I2 O8'
_chemical_formula_weight         1094.85
_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'

_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      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   21.9600(4)
_cell_length_b                   15.2357(3)
_cell_length_c                   18.1317(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6066.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7589
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.5626
_exptl_absorpt_correction_T_min  0.5095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.9056.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38417
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.456
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3541
_reflns_number_total             6222
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6222
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+13.9564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1196
_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. Restrained distances
 C18-C15 \\sim C17A-C15 \\sim C17-C15 \\sim C16A-C15 \\sim C16-C15 \\sim
C18A-C15
 with sigma of 0.02
 C26-C25 \\sim C27-C25 \\sim C28-C25
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C15, C17, C16A, C16, C18A, C18, C17A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C20(H20), C11(H11), C24(H24), C23(H23), C21(H21), C14(H14), C13(H13)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C),
 C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C16A(H16D,H16E,H16F)
;
_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 0.18444(2) 0.250000 0.250000 0.02914(11) Uani 1 2 d S T P . .
I2 I 0.49988(2) 0.250000 0.250000 0.03442(12) Uani 1 2 d S T P . .
O1 O 0.20154(14) 0.3850(2) 0.27787(19) 0.0459(8) Uani 1 1 d . . . . .
O3 O 0.48514(16) 0.1178(2) 0.2133(2) 0.0550(9) Uani 1 1 d . . . . .
O2 O 0.10117(15) 0.3878(2) 0.2774(2) 0.0550(9) Uani 1 1 d . . . . .
C4 C 0.4034(2) 0.250000 0.250000 0.0226(10) Uani 1 2 d S T P . .
C1 C 0.2808(2) 0.250000 0.250000 0.0238(10) Uani 1 2 d S T P . .
C3 C 0.37420(17) 0.2344(3) 0.3166(2) 0.0261(9) Uani 1 1 d . . . . .
C2 C 0.30963(18) 0.2339(3) 0.3165(2) 0.0278(10) Uani 1 1 d . . . . .
C19 C 0.40698(19) 0.2175(3) 0.3874(2) 0.0315(10) Uani 1 1 d . . . . .
O4 O 0.58558(18) 0.1156(3) 0.2173(3) 0.0818(13) Uani 1 1 d . . . . .
C9 C 0.2757(2) 0.2149(3) 0.3855(2) 0.0349(10) Uani 1 1 d . . . . .
C10 C 0.2531(3) 0.1328(3) 0.4010(3) 0.0516(14) Uani 1 1 d . . . . .
H10 H 0.259216 0.086477 0.366724 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4592(2) 0.1873(3) 0.5270(2) 0.0481(13) Uani 1 1 d . . . . .
C5 C 0.1496(2) 0.4254(3) 0.2861(3) 0.0422(11) Uani 1 1 d . . . . .
C20 C 0.4180(3) 0.1346(3) 0.4124(3) 0.0568(15) Uani 1 1 d . . . . .
H20 H 0.407485 0.085965 0.382195 0.068 Uiso 1 1 calc R U . . .
C12 C 0.2119(3) 0.1799(4) 0.5173(3) 0.0591(15) Uani 1 1 d . . . . .
C11 C 0.2213(3) 0.1165(4) 0.4664(3) 0.0636(16) Uani 1 1 d . . . . .
H11 H 0.205840 0.059276 0.475227 0.076 Uiso 1 1 calc R U . . .
C7 C 0.5377(3) 0.0797(4) 0.2027(3) 0.0591(15) Uani 1 1 d . . . . .
C24 C 0.4243(3) 0.2855(4) 0.4329(3) 0.0598(16) Uani 1 1 d . . . . .
H24 H 0.418133 0.344383 0.417267 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4502(3) 0.2696(3) 0.5006(3) 0.0647(17) Uani 1 1 d . . . . .
H23 H 0.462356 0.318110 0.529997 0.078 Uiso 1 1 calc R U . . .
C21 C 0.4440(3) 0.1194(3) 0.4806(3) 0.0664(18) Uani 1 1 d . . . . .
H21 H 0.451502 0.060754 0.495839 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4833(3) 0.1709(4) 0.6050(3) 0.0688(18) Uani 1 1 d D . . . .
C14 C 0.2654(3) 0.2800(4) 0.4368(3) 0.0638(17) Uani 1 1 d . . . . .
H14 H 0.279673 0.337841 0.427856 0.077 Uiso 1 1 calc R U . . .
C6 C 0.1553(3) 0.5198(3) 0.3076(4) 0.0720(18) Uani 1 1 d . . . . .
H6A H 0.159905 0.524273 0.361239 0.108 Uiso 1 1 calc R U . . .
H6B H 0.118682 0.551688 0.292197 0.108 Uiso 1 1 calc R U . . .
H6C H 0.191070 0.545436 0.283462 0.108 Uiso 1 1 calc R U . . .
C13 C 0.2342(3) 0.2614(4) 0.5015(3) 0.077(2) Uani 1 1 d . . . . .
H13 H 0.228070 0.307241 0.536250 0.092 Uiso 1 1 calc R U . . .
C15 C 0.1779(3) 0.1625(5) 0.5900(4) 0.092(2) Uani 1 1 d D . . . .
C27 C 0.5266(5) 0.2395(5) 0.6299(5) 0.133(4) Uani 1 1 d D . . . .
H27A H 0.563454 0.237287 0.599492 0.200 Uiso 1 1 calc R U . . .
H27B H 0.537327 0.229315 0.681613 0.200 Uiso 1 1 calc R U . . .
H27C H 0.507509 0.297403 0.624934 0.200 Uiso 1 1 calc R U . . .
C8 C 0.5332(3) -0.0095(4) 0.1678(4) 0.091(2) Uani 1 1 d . . . . .
H8A H 0.500514 -0.042979 0.191553 0.136 Uiso 1 1 calc R U . . .
H8B H 0.571893 -0.040689 0.173868 0.136 Uiso 1 1 calc R U . . .
H8C H 0.524188 -0.003064 0.115112 0.136 Uiso 1 1 calc R U . . .
C26 C 0.5080(5) 0.0812(5) 0.6153(4) 0.134(4) Uani 1 1 d D . . . .
H26A H 0.477287 0.037933 0.600629 0.201 Uiso 1 1 calc R U . . .
H26B H 0.518635 0.072413 0.667284 0.201 Uiso 1 1 calc R U . . .
H26C H 0.544523 0.073791 0.584787 0.201 Uiso 1 1 calc R U . . .
C16 C 0.1518(8) 0.0716(8) 0.5931(9) 0.135(7) Uani 0.730(19) 1 d D . P A 1
H16A H 0.123254 0.063454 0.552154 0.203 Uiso 0.730(19) 1 calc R U P A 1
H16B H 0.130283 0.063503 0.640004 0.203 Uiso 0.730(19) 1 calc R U P A 1
H16C H 0.184769 0.028542 0.589286 0.203 Uiso 0.730(19) 1 calc R U P A 1
C28 C 0.4284(5) 0.1802(8) 0.6585(4) 0.169(5) Uani 1 1 d D . . . .
H28A H 0.409687 0.238115 0.652153 0.253 Uiso 1 1 calc R U . . .
H28B H 0.442522 0.173814 0.709506 0.253 Uiso 1 1 calc R U . . .
H28C H 0.398259 0.134514 0.647653 0.253 Uiso 1 1 calc R U . . .
C17 C 0.1297(9) 0.2343(12) 0.6000(11) 0.206(12) Uani 0.730(19) 1 d D . P A 1
H17A H 0.149809 0.290692 0.609159 0.310 Uiso 0.730(19) 1 calc R U P A 1
H17B H 0.103487 0.219618 0.641959 0.310 Uiso 0.730(19) 1 calc R U P A 1
H17C H 0.104896 0.238599 0.555167 0.310 Uiso 0.730(19) 1 calc R U P A 1
C18 C 0.2254(8) 0.1714(14) 0.6527(5) 0.155(8) Uani 0.730(19) 1 d D . P A 1
H18A H 0.255780 0.124565 0.648154 0.232 Uiso 0.730(19) 1 calc R U P A 1
H18B H 0.204945 0.166754 0.700526 0.232 Uiso 0.730(19) 1 calc R U P A 1
H18C H 0.245680 0.228585 0.648982 0.232 Uiso 0.730(19) 1 calc R U P A 1
C17A C 0.1892(14) 0.225(2) 0.6516(13) 0.087(9) Uani 0.270(19) 1 d D . P A 2
H17D H 0.232534 0.224026 0.664669 0.131 Uiso 0.270(19) 1 calc R U P A 2
H17E H 0.164895 0.207791 0.694554 0.131 Uiso 0.270(19) 1 calc R U P A 2
H17F H 0.177727 0.284405 0.636209 0.131 Uiso 0.270(19) 1 calc R U P A 2
C18A C 0.190(2) 0.0718(16) 0.620(2) 0.114(11) Uani 0.270(19) 1 d D . P A 2
H18D H 0.185250 0.028402 0.580820 0.171 Uiso 0.270(19) 1 calc R U P A 2
H18E H 0.161815 0.059121 0.660307 0.171 Uiso 0.270(19) 1 calc R U P A 2
H18F H 0.232184 0.069207 0.638986 0.171 Uiso 0.270(19) 1 calc R U P A 2
C16A C 0.1104(8) 0.151(3) 0.5744(13) 0.099(10) Uani 0.270(19) 1 d D . P A 2
H16D H 0.093542 0.206370 0.555796 0.149 Uiso 0.270(19) 1 calc R U P A 2
H16E H 0.089294 0.134560 0.620004 0.149 Uiso 0.270(19) 1 calc R U P A 2
H16F H 0.104731 0.104906 0.537423 0.149 Uiso 0.270(19) 1 calc R U P A 2


_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 O1 2.152(3) 4 ?
I1 O1 2.152(3) . ?
I1 C1 2.116(5) . ?
I2 O3 2.146(3) 4 ?
I2 O3 2.146(3) . ?
I2 C4 2.119(4) . ?
O1 C5 1.304(5) . ?
O3 C7 1.306(6) . ?
O2 C5 1.218(5) . ?
C4 C3 1.388(4) 4 ?
C4 C3 1.388(4) . ?
C1 C2 1.384(4) 4 ?
C1 C2 1.384(4) . ?
C3 C2 1.418(5) . ?
C3 C19 1.494(5) . ?
C2 C9 1.485(5) . ?
C19 C20 1.364(6) . ?
C19 C24 1.378(6) . ?
O4 C7 1.214(7) . ?
C9 C10 1.374(6) . ?
C9 C14 1.378(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(6) . ?
C22 C23 1.357(7) . ?
C22 C21 1.373(7) . ?
C22 C25 1.531(6) . ?
C5 C6 1.497(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(6) . ?
C12 C11 1.351(7) . ?
C12 C13 1.365(8) . ?
C12 C15 1.538(7) . ?
C11 H11 0.9500 . ?
C7 C8 1.503(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(7) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C25 C27 1.483(8) . ?
C25 C26 1.483(7) . ?
C25 C28 1.556(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.388(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13 0.9500 . ?
C15 C16 1.500(11) . ?
C15 C17 1.533(11) . ?
C15 C18 1.549(11) . ?
C15 C17A 1.488(15) . ?
C15 C18A 1.511(15) . ?
C15 C16A 1.520(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 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
O1 I1 O1 159.90(17) . 4 ?
C1 I1 O1 79.95(8) . 4 ?
C1 I1 O1 79.95(8) . . ?
O3 I2 O3 162.65(18) . 4 ?
C4 I2 O3 81.32(9) . 4 ?
C4 I2 O3 81.32(9) . . ?
C5 O1 I1 109.0(3) . . ?
C7 O3 I2 109.2(3) . . ?
C3 C4 I2 117.5(2) . . ?
C3 C4 I2 117.5(2) 4 . ?
C3 C4 C3 125.0(5) 4 . ?
C2 C1 I1 117.3(2) . . ?
C2 C1 I1 117.3(2) 4 . ?
C2 C1 C2 125.5(5) 4 . ?
C4 C3 C2 117.5(3) . . ?
C4 C3 C19 123.7(4) . . ?
C2 C3 C19 118.8(3) . . ?
C1 C2 C3 117.3(4) . . ?
C1 C2 C9 122.6(4) . . ?
C3 C2 C9 120.1(4) . . ?
C20 C19 C3 122.1(4) . . ?
C20 C19 C24 116.6(4) . . ?
C24 C19 C3 121.2(4) . . ?
C10 C9 C2 122.0(4) . . ?
C10 C9 C14 117.2(4) . . ?
C14 C9 C2 120.8(4) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C23 C22 C21 116.4(4) . . ?
C23 C22 C25 121.8(4) . . ?
C21 C22 C25 121.8(5) . . ?
O1 C5 C6 114.2(4) . . ?
O2 C5 O1 121.9(4) . . ?
O2 C5 C6 123.9(4) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.7(5) . . ?
C21 C20 H20 119.1 . . ?
C11 C12 C13 116.8(5) . . ?
C11 C12 C15 122.5(5) . . ?
C13 C12 C15 120.6(5) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.9(5) . . ?
C12 C11 H11 119.0 . . ?
O3 C7 C8 113.9(5) . . ?
O4 C7 O3 122.2(5) . . ?
O4 C7 C8 123.8(5) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C22 C23 C24 122.6(5) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C22 C25 C28 107.0(5) . . ?
C27 C25 C22 112.8(5) . . ?
C27 C25 C28 104.0(7) . . ?
C26 C25 C22 113.2(4) . . ?
C26 C25 C27 112.2(6) . . ?
C26 C25 C28 106.8(7) . . ?
C9 C14 H14 119.8 . . ?
C9 C14 C13 120.3(5) . . ?
C13 C14 H14 119.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C13 C14 122.7(5) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C12 C15 C18 106.7(7) . . ?
C16 C15 C12 112.1(7) . . ?
C16 C15 C17 113.0(11) . . ?
C16 C15 C18 108.1(10) . . ?
C17 C15 C12 108.3(7) . . ?
C17 C15 C18 108.5(12) . . ?
C17A C15 C12 116.9(11) . . ?
C17A C15 C18A 106(2) . . ?
C17A C15 C16A 112.1(16) . . ?
C18A C15 C12 112.3(16) . . ?
C18A C15 C16A 98(2) . . ?
C16A C15 C12 109.5(10) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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 O1 C5 O2 -0.9(6) . . . . ?
I1 O1 C5 C6 178.5(4) . . . . ?
I1 C1 C2 C3 -179.6(3) . . . . ?
I1 C1 C2 C9 1.5(4) . . . . ?
I2 O3 C7 O4 4.5(7) . . . . ?
I2 O3 C7 C8 -172.7(4) . . . . ?
I2 C4 C3 C2 -179.6(3) . . . . ?
I2 C4 C3 C19 -0.2(4) . . . . ?
C4 C3 C2 C1 -0.7(5) . . . . ?
C4 C3 C2 C9 178.2(3) . . . . ?
C4 C3 C19 C20 -95.9(5) . . . . ?
C4 C3 C19 C24 88.2(5) . . . . ?
C1 C2 C9 C10 81.0(6) . . . . ?
C1 C2 C9 C14 -98.6(5) . . . . ?
C3 C4 C3 C2 0.4(3) 4 . . . ?
C3 C4 C3 C19 179.8(4) 4 . . . ?
C3 C2 C9 C10 -97.8(6) . . . . ?
C3 C2 C9 C14 82.5(6) . . . . ?
C3 C19 C20 C21 -174.8(5) . . . . ?
C3 C19 C24 C23 175.0(5) . . . . ?
C2 C1 C2 C3 0.4(3) 4 . . . ?
C2 C1 C2 C9 -178.5(4) 4 . . . ?
C2 C3 C19 C20 83.5(6) . . . . ?
C2 C3 C19 C24 -92.4(6) . . . . ?
C2 C9 C10 C11 -180.0(5) . . . . ?
C2 C9 C14 C13 -179.3(6) . . . . ?
C19 C3 C2 C1 179.8(3) . . . . ?
C19 C3 C2 C9 -1.3(6) . . . . ?
C19 C20 C21 C22 1.0(10) . . . . ?
C19 C24 C23 C22 -1.3(10) . . . . ?
C9 C10 C11 C12 -0.7(9) . . . . ?
C9 C14 C13 C12 -0.7(11) . . . . ?
C10 C9 C14 C13 1.0(9) . . . . ?
C20 C19 C24 C23 -1.1(8) . . . . ?
C11 C12 C13 C14 -0.3(10) . . . . ?
C11 C12 C15 C16 -5.8(13) . . . . ?
C11 C12 C15 C17 -131.1(13) . . . . ?
C11 C12 C15 C18 112.3(11) . . . . ?
C11 C12 C15 C17A 158.7(18) . . . . ?
C11 C12 C15 C18A 35(2) . . . . ?
C11 C12 C15 C16A -72.5(19) . . . . ?
C24 C19 C20 C21 1.3(9) . . . . ?
C23 C22 C21 C20 -3.3(9) . . . . ?
C23 C22 C25 C27 -33.1(9) . . . . ?
C23 C22 C25 C26 -161.9(7) . . . . ?
C23 C22 C25 C28 80.7(8) . . . . ?
C21 C22 C23 C24 3.5(10) . . . . ?
C21 C22 C25 C27 148.6(7) . . . . ?
C21 C22 C25 C26 19.8(9) . . . . ?
C21 C22 C25 C28 -97.6(8) . . . . ?
C25 C22 C23 C24 -174.9(6) . . . . ?
C25 C22 C21 C20 175.1(6) . . . . ?
C14 C9 C10 C11 -0.3(8) . . . . ?
C13 C12 C11 C10 1.0(10) . . . . ?
C13 C12 C15 C16 174.2(11) . . . . ?
C13 C12 C15 C17 48.9(14) . . . . ?
C13 C12 C15 C18 -67.6(12) . . . . ?
C13 C12 C15 C17A -21.2(19) . . . . ?
C13 C12 C15 C18A -145(2) . . . . ?
C13 C12 C15 C16A 107.6(19) . . . . ?
C15 C12 C11 C10 -179.0(6) . . . . ?
C15 C12 C13 C14 179.7(7) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 78 electrons were 
found in a volume of 1185Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[H2O], 1[H2O] per Formula Unit 
which account for 80 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.159 -0.250 593 39 '4 water'
2 0.750 -0.161 0.250 592 39 '4 Water'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
