# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_mo_d8v24001_0m
_database_code_depnum_ccdc_archive 'CCDC 2323439'
loop_
_audit_author_name
_audit_author_address
FNN 'East China Normal University'
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H25 I O4'
_chemical_formula_weight         588.41

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.4166(4)
_cell_length_b                   10.3859(3)
_cell_length_c                   27.8098(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5030.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      4.796
_cell_measurement_theta_max      54.771

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.309
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67394
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.961
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9844
_reflns_number_gt                8572
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.997

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+1.7365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3717 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.173(8)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9844
_refine_ls_number_parameters     651
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.56406(2) -0.07494(3) 0.25547(2) 0.03413(11) Uani 1 1 d . . . . .
O1 O 0.7009(2) -0.0439(4) 0.47299(15) 0.0326(10) Uani 1 1 d . . . . .
O2 O 0.8052(2) -0.2049(4) 0.36424(15) 0.0338(10) Uani 1 1 d . . . . .
O3 O 0.7617(3) 0.3930(4) 0.34687(18) 0.0504(12) Uani 1 1 d . . . . .
O4 O 0.8170(3) 0.3625(4) 0.41843(17) 0.0425(11) Uani 1 1 d . . . . .
C1 C 0.6793(3) -0.0787(5) 0.4334(2) 0.0229(12) Uani 1 1 d . . . . .
C2 C 0.6185(3) -0.1696(5) 0.4221(2) 0.0228(12) Uani 1 1 d . . . . .
C3 C 0.5787(3) -0.2482(5) 0.4550(2) 0.0312(14) Uani 1 1 d . . . . .
H3 H 0.5854 -0.2381 0.4883 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5302(4) -0.3395(6) 0.4370(3) 0.0377(16) Uani 1 1 d . . . . .
H4 H 0.5020 -0.3923 0.4580 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5225(4) -0.3542(6) 0.3874(3) 0.0373(16) Uani 1 1 d . . . . .
H5 H 0.4905 -0.4200 0.3756 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5599(3) -0.2760(5) 0.3549(2) 0.0295(13) Uani 1 1 d . . . . .
H6 H 0.5526 -0.2866 0.3217 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6089(3) -0.1802(5) 0.3726(2) 0.0220(12) Uani 1 1 d . . . . .
C8 C 0.6614(3) -0.0912(5) 0.3470(2) 0.0193(11) Uani 1 1 d . . . . .
C9 C 0.7176(3) -0.0358(6) 0.3848(2) 0.0207(12) Uani 1 1 d . . . . .
C10 C 0.7957(3) -0.1066(5) 0.3867(2) 0.0252(12) Uani 1 1 d . . . . .
C11 C 0.8555(3) -0.0507(6) 0.4202(2) 0.0312(14) Uani 1 1 d . . . . .
H11A H 0.8879 -0.1202 0.4327 0.037 Uiso 1 1 calc R U . . .
H11B H 0.8300 -0.0091 0.4474 0.037 Uiso 1 1 calc R U . . .
C12 C 0.9060(3) 0.0480(6) 0.3941(3) 0.0337(15) Uani 1 1 d . . . . .
H12A H 0.9277 0.1079 0.4177 0.040 Uiso 1 1 calc R U . . .
H12B H 0.9487 0.0033 0.3784 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8609(3) 0.1242(5) 0.3563(2) 0.0262(12) Uani 1 1 d . . . . .
H13A H 0.8929 0.1954 0.3448 0.031 Uiso 1 1 calc R U . . .
H13B H 0.8502 0.0678 0.3289 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7857(3) 0.1786(5) 0.3748(2) 0.0224(12) Uani 1 1 d . . . . .
C15 C 0.7231(3) 0.1109(5) 0.38563(19) 0.0199(11) Uani 1 1 d . . . . .
C16 C 0.6510(3) 0.1800(5) 0.4018(2) 0.0199(11) Uani 1 1 d . . . . .
C17 C 0.6479(4) 0.2318(6) 0.4475(2) 0.0351(15) Uani 1 1 d . . . . .
H17 H 0.6906 0.2243 0.4681 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5826(4) 0.2947(7) 0.4633(3) 0.0413(18) Uani 1 1 d . . . . .
H18 H 0.5818 0.3305 0.4943 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5197(4) 0.3058(6) 0.4348(2) 0.0331(15) Uani 1 1 d . . . . .
H19 H 0.4755 0.3481 0.4460 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5218(3) 0.2541(6) 0.3893(2) 0.0320(14) Uani 1 1 d . . . . .
H20 H 0.4787 0.2614 0.3692 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5870(3) 0.1913(6) 0.3728(2) 0.0298(14) Uani 1 1 d . . . . .
H21 H 0.5876 0.1562 0.3416 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6610(3) -0.0532(5) 0.3013(2) 0.0213(11) Uani 1 1 d . . . . .
C23 C 0.7250(3) 0.0109(5) 0.2748(2) 0.0225(13) Uani 1 1 d . . . . .
C24 C 0.7846(3) -0.0662(4) 0.2586(2) 0.0256(13) Uani 1 1 d . . . . .
H24 H 0.7855 -0.1541 0.2665 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8426(4) -0.0146(6) 0.2308(3) 0.0321(16) Uani 1 1 d . . . . .
H25 H 0.8823 -0.0678 0.2193 0.039 Uiso 1 1 calc R U . . .
C26 C 0.8425(4) 0.1142(7) 0.2200(2) 0.0372(15) Uani 1 1 d . . . . .
H26 H 0.8825 0.1495 0.2014 0.045 Uiso 1 1 calc R U . . .
C27 C 0.7837(4) 0.1924(6) 0.2363(2) 0.0357(15) Uani 1 1 d . . . . .
H27 H 0.7844 0.2809 0.2292 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7240(3) 0.1418(5) 0.2629(2) 0.0288(13) Uani 1 1 d . . . . .
H28 H 0.6832 0.1946 0.2730 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7840(3) 0.3223(5) 0.3775(2) 0.0264(12) Uani 1 1 d . . . . .
C30 C 0.8208(5) 0.5011(7) 0.4271(4) 0.053(2) Uani 1 1 d . . . . .
H30A H 0.8310 0.5459 0.3968 0.063 Uiso 1 1 calc R U . . .
H30B H 0.8629 0.5200 0.4493 0.063 Uiso 1 1 calc R U . . .
C31 C 0.7475(5) 0.5480(7) 0.4478(4) 0.072(3) Uani 1 1 d . . . . .
H31A H 0.7063 0.5348 0.4248 0.108 Uiso 1 1 calc R U . . .
H31B H 0.7519 0.6391 0.4550 0.108 Uiso 1 1 calc R U . . .
H31C H 0.7362 0.5009 0.4771 0.108 Uiso 1 1 calc R U . . .
I2 I 0.31442(2) 0.43866(3) 0.74988(2) 0.03406(11) Uani 1 1 d . . . . .
O5 O 0.4538(2) 0.4443(4) 0.53159(15) 0.0308(9) Uani 1 1 d . . . . .
O6 O 0.5541(2) 0.2979(4) 0.64231(16) 0.0354(10) Uani 1 1 d . . . . .
O7 O 0.5154(3) 0.8970(4) 0.65519(19) 0.0545(13) Uani 1 1 d . . . . .
O8 O 0.5607(3) 0.8627(4) 0.58148(18) 0.0521(13) Uani 1 1 d . . . . .
C32 C 0.4313(3) 0.4160(5) 0.5713(2) 0.0235(12) Uani 1 1 d . . . . .
C33 C 0.3694(3) 0.3276(5) 0.5842(2) 0.0248(12) Uani 1 1 d . . . . .
C34 C 0.3291(3) 0.2482(5) 0.5525(2) 0.0324(14) Uani 1 1 d . . . . .
H34 H 0.3364 0.2542 0.5191 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2780(4) 0.1602(6) 0.5718(3) 0.0378(16) Uani 1 1 d . . . . .
H35 H 0.2496 0.1057 0.5516 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2693(4) 0.1533(6) 0.6213(3) 0.0380(16) Uani 1 1 d . . . . .
H36 H 0.2353 0.0918 0.6340 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3081(3) 0.2325(5) 0.6526(2) 0.0299(13) Uani 1 1 d . . . . .
H37 H 0.3011 0.2251 0.6860 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3580(3) 0.3240(5) 0.6335(2) 0.0228(12) Uani 1 1 d . . . . .
C39 C 0.4106(3) 0.4160(5) 0.6579(2) 0.0210(12) Uani 1 1 d . . . . .
C40 C 0.4673(3) 0.4662(6) 0.6193(2) 0.0213(12) Uani 1 1 d . . . . .
C41 C 0.5459(3) 0.3951(5) 0.6195(2) 0.0243(12) Uani 1 1 d . . . . .
C42 C 0.6075(3) 0.4491(5) 0.5873(2) 0.0308(14) Uani 1 1 d . . . . .
H42A H 0.5837 0.4901 0.5593 0.037 Uiso 1 1 calc R U . . .
H42B H 0.6402 0.3788 0.5757 0.037 Uiso 1 1 calc R U . . .
C43 C 0.6572(4) 0.5482(6) 0.6141(3) 0.0369(15) Uani 1 1 d . . . . .
H43A H 0.6978 0.5031 0.6318 0.044 Uiso 1 1 calc R U . . .
H43B H 0.6818 0.6053 0.5906 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6101(3) 0.6290(5) 0.6492(2) 0.0272(12) Uani 1 1 d . . . . .
H44A H 0.5978 0.5761 0.6774 0.033 Uiso 1 1 calc R U . . .
H44B H 0.6416 0.7014 0.6602 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5360(3) 0.6814(5) 0.6285(2) 0.0238(12) Uani 1 1 d . . . . .
C46 C 0.4726(3) 0.6135(5) 0.61672(19) 0.0216(11) Uani 1 1 d . . . . .
C47 C 0.4024(3) 0.6806(5) 0.5982(2) 0.0208(12) Uani 1 1 d . . . . .
C48 C 0.3402(3) 0.7060(6) 0.6280(2) 0.0305(14) Uani 1 1 d . . . . .
H48 H 0.3415 0.6800 0.6604 0.037 Uiso 1 1 calc R U . . .
C49 C 0.2756(4) 0.7699(6) 0.6101(2) 0.0399(16) Uani 1 1 d . . . . .
H49 H 0.2339 0.7867 0.6306 0.048 Uiso 1 1 calc R U . . .
C50 C 0.2725(3) 0.8077(6) 0.5635(2) 0.0335(15) Uani 1 1 d . . . . .
H50 H 0.2290 0.8510 0.5518 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3340(4) 0.7821(6) 0.5334(3) 0.0381(16) Uani 1 1 d . . . . .
H51 H 0.3316 0.8071 0.5009 0.046 Uiso 1 1 calc R U . . .
C52 C 0.3984(4) 0.7205(6) 0.5504(2) 0.0310(14) Uani 1 1 d . . . . .
H52 H 0.4400 0.7051 0.5297 0.037 Uiso 1 1 calc R U . . .
C53 C 0.4108(3) 0.4576(5) 0.7036(2) 0.0220(11) Uani 1 1 d . . . . .
C54 C 0.4745(3) 0.5180(5) 0.7295(2) 0.0206(12) Uani 1 1 d . . . . .
C55 C 0.4766(3) 0.6489(5) 0.7410(2) 0.0289(14) Uani 1 1 d . . . . .
H55 H 0.4368 0.7031 0.7305 0.035 Uiso 1 1 calc R U . . .
C56 C 0.5365(4) 0.6997(6) 0.7675(2) 0.0367(15) Uani 1 1 d . . . . .
H56 H 0.5380 0.7883 0.7743 0.044 Uiso 1 1 calc R U . . .
C57 C 0.5945(4) 0.6190(7) 0.7840(2) 0.0396(16) Uani 1 1 d . . . . .
H57 H 0.6348 0.6531 0.8025 0.048 Uiso 1 1 calc R U . . .
C58 C 0.5932(4) 0.4894(6) 0.7735(3) 0.0308(16) Uani 1 1 d . . . . .
H58 H 0.6325 0.4353 0.7849 0.037 Uiso 1 1 calc R U . . .
C59 C 0.5336(3) 0.4389(5) 0.7462(2) 0.0283(14) Uani 1 1 d . . . . .
H59 H 0.5331 0.3506 0.7388 0.034 Uiso 1 1 calc R U . . .
C60 C 0.5331(3) 0.8258(6) 0.6240(2) 0.0284(13) Uani 1 1 d . . . . .
C61 C 0.5646(6) 1.0020(6) 0.5720(4) 0.066(3) Uani 1 1 d . . . . .
H61A H 0.5735 1.0478 0.6023 0.079 Uiso 1 1 calc R U . . .
H61B H 0.6079 1.0199 0.5506 0.079 Uiso 1 1 calc R U . . .
C62 C 0.4961(6) 1.0480(8) 0.5507(5) 0.105(4) Uani 1 1 d . . . . .
H62A H 0.4843 0.9969 0.5224 0.157 Uiso 1 1 calc R U . . .
H62B H 0.5028 1.1373 0.5414 0.157 Uiso 1 1 calc R U . . .
H62C H 0.4543 1.0413 0.5735 0.157 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 C22 2.127(5) . ?
O1 C1 1.219(7) . ?
O2 C10 1.207(7) . ?
O3 C29 1.191(7) . ?
O4 C29 1.341(7) . ?
O4 C30 1.461(8) . ?
C1 C2 1.453(8) . ?
C1 C9 1.571(8) . ?
C2 C7 1.391(8) . ?
C2 C3 1.407(8) . ?
C3 C4 1.365(9) . ?
C3 H3 0.9400 . ?
C4 C5 1.394(10) . ?
C4 H4 0.9400 . ?
C5 C6 1.378(9) . ?
C5 H5 0.9400 . ?
C6 C7 1.401(8) . ?
C6 H6 0.9400 . ?
C7 C8 1.483(7) . ?
C8 C22 1.331(8) . ?
C8 C9 1.548(8) . ?
C9 C15 1.527(7) . ?
C9 C10 1.548(7) . ?
C10 C11 1.513(8) . ?
C11 C12 1.533(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.532(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.515(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.333(7) . ?
C14 C29 1.495(7) . ?
C15 C16 1.514(7) . ?
C16 C17 1.381(8) . ?
C16 C21 1.383(8) . ?
C17 C18 1.383(9) . ?
C17 H17 0.9400 . ?
C18 C19 1.357(10) . ?
C18 H18 0.9400 . ?
C19 C20 1.377(9) . ?
C19 H19 0.9400 . ?
C20 C21 1.387(8) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.493(8) . ?
C23 C24 1.387(8) . ?
C23 C28 1.399(7) . ?
C24 C25 1.380(9) . ?
C24 H24 0.9400 . ?
C25 C26 1.371(9) . ?
C25 H25 0.9400 . ?
C26 C27 1.384(9) . ?
C26 H26 0.9400 . ?
C27 C28 1.381(8) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C30 C31 1.483(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
I2 C53 2.125(5) . ?
O5 C32 1.207(7) . ?
O6 C41 1.200(7) . ?
O7 C60 1.180(7) . ?
O8 C60 1.334(7) . ?
O8 C61 1.472(8) . ?
C32 C33 1.461(8) . ?
C32 C40 1.565(8) . ?
C33 C38 1.386(8) . ?
C33 C34 1.397(8) . ?
C34 C35 1.383(9) . ?
C34 H34 0.9400 . ?
C35 C36 1.386(10) . ?
C35 H35 0.9400 . ?
C36 C37 1.375(9) . ?
C36 H36 0.9400 . ?
C37 C38 1.393(8) . ?
C37 H37 0.9400 . ?
C38 C39 1.487(7) . ?
C39 C53 1.343(8) . ?
C39 C40 1.549(8) . ?
C40 C46 1.534(7) . ?
C40 C41 1.557(7) . ?
C41 C42 1.506(8) . ?
C42 C43 1.537(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.527(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.514(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.349(8) . ?
C45 C60 1.506(8) . ?
C46 C47 1.499(8) . ?
C47 C48 1.389(8) . ?
C47 C52 1.393(8) . ?
C48 C49 1.397(8) . ?
C48 H48 0.9400 . ?
C49 C50 1.355(9) . ?
C49 H49 0.9400 . ?
C50 C51 1.385(9) . ?
C50 H50 0.9400 . ?
C51 C52 1.377(9) . ?
C51 H51 0.9400 . ?
C52 H52 0.9400 . ?
C53 C54 1.464(8) . ?
C54 C59 1.397(8) . ?
C54 C55 1.397(8) . ?
C55 C56 1.382(8) . ?
C55 H55 0.9400 . ?
C56 C57 1.390(9) . ?
C56 H56 0.9400 . ?
C57 C58 1.377(9) . ?
C57 H57 0.9400 . ?
C58 C59 1.389(9) . ?
C58 H58 0.9400 . ?
C59 H59 0.9400 . ?
C61 C62 1.415(13) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?

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
C29 O4 C30 117.7(5) . . ?
O1 C1 C2 127.8(5) . . ?
O1 C1 C9 124.1(5) . . ?
C2 C1 C9 108.0(5) . . ?
C7 C2 C3 122.5(5) . . ?
C7 C2 C1 110.6(5) . . ?
C3 C2 C1 126.6(5) . . ?
C4 C3 C2 118.1(6) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 122.5(6) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 118.5(6) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C6 118.5(5) . . ?
C2 C7 C8 110.7(5) . . ?
C6 C7 C8 130.5(5) . . ?
C22 C8 C7 129.9(5) . . ?
C22 C8 C9 122.8(5) . . ?
C7 C8 C9 107.1(5) . . ?
C15 C9 C8 114.9(4) . . ?
C15 C9 C10 114.7(4) . . ?
C8 C9 C10 113.7(5) . . ?
C15 C9 C1 107.3(4) . . ?
C8 C9 C1 102.2(4) . . ?
C10 C9 C1 102.1(4) . . ?
O2 C10 C11 123.2(5) . . ?
O2 C10 C9 120.3(5) . . ?
C11 C10 C9 116.3(5) . . ?
C10 C11 C12 111.1(5) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 112.1(5) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 113.9(5) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C29 120.0(5) . . ?
C15 C14 C13 126.0(5) . . ?
C29 C14 C13 114.0(5) . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 C9 125.1(5) . . ?
C16 C15 C9 115.2(4) . . ?
C17 C16 C21 118.2(5) . . ?
C17 C16 C15 119.4(5) . . ?
C21 C16 C15 122.3(5) . . ?
C16 C17 C18 120.6(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 121.3(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 118.8(6) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C21 120.7(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 120.4(6) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C8 C22 C23 126.9(5) . . ?
C8 C22 I1 123.0(4) . . ?
C23 C22 I1 110.1(4) . . ?
C24 C23 C28 119.6(5) . . ?
C24 C23 C22 117.5(5) . . ?
C28 C23 C22 122.7(5) . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.1(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C23 119.1(5) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
O3 C29 O4 123.8(5) . . ?
O3 C29 C14 125.8(6) . . ?
O4 C29 C14 110.2(5) . . ?
O4 C30 C31 110.5(6) . . ?
O4 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
O4 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C60 O8 C61 117.2(6) . . ?
O5 C32 C33 128.1(5) . . ?
O5 C32 C40 124.7(5) . . ?
C33 C32 C40 107.1(5) . . ?
C38 C33 C34 122.4(5) . . ?
C38 C33 C32 111.5(5) . . ?
C34 C33 C32 125.9(6) . . ?
C35 C34 C33 117.9(6) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 122.9(6) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C38 118.3(6) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C33 C38 C37 119.0(5) . . ?
C33 C38 C39 110.2(5) . . ?
C37 C38 C39 130.5(6) . . ?
C53 C39 C38 129.8(5) . . ?
C53 C39 C40 123.1(5) . . ?
C38 C39 C40 107.0(5) . . ?
C46 C40 C39 114.0(4) . . ?
C46 C40 C41 114.9(4) . . ?
C39 C40 C41 113.5(5) . . ?
C46 C40 C32 108.4(4) . . ?
C39 C40 C32 102.9(4) . . ?
C41 C40 C32 101.4(4) . . ?
O6 C41 C42 122.9(5) . . ?
O6 C41 C40 120.4(5) . . ?
C42 C41 C40 116.6(5) . . ?
C41 C42 C43 111.3(5) . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 112.0(5) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C43 114.4(5) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C60 118.2(5) . . ?
C46 C45 C44 126.9(5) . . ?
C60 C45 C44 114.7(5) . . ?
C45 C46 C47 120.5(5) . . ?
C45 C46 C40 124.0(5) . . ?
C47 C46 C40 115.5(4) . . ?
C48 C47 C52 118.3(5) . . ?
C48 C47 C46 121.3(5) . . ?
C52 C47 C46 120.4(5) . . ?
C47 C48 C49 120.4(6) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.6(6) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.6(6) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 120.6(6) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C47 120.5(6) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
C39 C53 C54 127.3(5) . . ?
C39 C53 I2 122.8(4) . . ?
C54 C53 I2 109.9(4) . . ?
C59 C54 C55 118.5(5) . . ?
C59 C54 C53 118.0(5) . . ?
C55 C54 C53 123.3(5) . . ?
C56 C55 C54 120.9(5) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 119.6(5) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 120.5(6) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 119.8(6) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C58 C59 C54 120.7(5) . . ?
C58 C59 H59 119.7 . . ?
C54 C59 H59 119.7 . . ?
O7 C60 O8 124.5(6) . . ?
O7 C60 C45 124.9(6) . . ?
O8 C60 C45 110.3(5) . . ?
C62 C61 O8 111.6(7) . . ?
C62 C61 H61A 109.3 . . ?
O8 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
O8 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
O1 C1 C2 C7 177.6(5) . . . . ?
C9 C1 C2 C7 -5.5(6) . . . . ?
O1 C1 C2 C3 -8.7(9) . . . . ?
C9 C1 C2 C3 168.2(5) . . . . ?
C7 C2 C3 C4 1.2(8) . . . . ?
C1 C2 C3 C4 -171.8(6) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C3 C4 C5 C6 -2.8(10) . . . . ?
C4 C5 C6 C7 1.6(10) . . . . ?
C3 C2 C7 C6 -2.3(8) . . . . ?
C1 C2 C7 C6 171.6(5) . . . . ?
C3 C2 C7 C8 -176.5(5) . . . . ?
C1 C2 C7 C8 -2.5(6) . . . . ?
C5 C6 C7 C2 0.9(8) . . . . ?
C5 C6 C7 C8 173.7(6) . . . . ?
C2 C7 C8 C22 -165.8(5) . . . . ?
C6 C7 C8 C22 21.0(9) . . . . ?
C2 C7 C8 C9 9.5(6) . . . . ?
C6 C7 C8 C9 -163.7(6) . . . . ?
C22 C8 C9 C15 48.0(7) . . . . ?
C7 C8 C9 C15 -127.7(5) . . . . ?
C22 C8 C9 C10 -87.0(6) . . . . ?
C7 C8 C9 C10 97.3(5) . . . . ?
C22 C8 C9 C1 163.8(5) . . . . ?
C7 C8 C9 C1 -11.9(5) . . . . ?
O1 C1 C9 C15 -51.2(7) . . . . ?
C2 C1 C9 C15 131.8(4) . . . . ?
O1 C1 C9 C8 -172.3(5) . . . . ?
C2 C1 C9 C8 10.6(5) . . . . ?
O1 C1 C9 C10 69.9(6) . . . . ?
C2 C1 C9 C10 -107.2(5) . . . . ?
C15 C9 C10 O2 -143.6(5) . . . . ?
C8 C9 C10 O2 -8.5(8) . . . . ?
C1 C9 C10 O2 100.7(6) . . . . ?
C15 C9 C10 C11 40.3(7) . . . . ?
C8 C9 C10 C11 175.4(5) . . . . ?
C1 C9 C10 C11 -75.4(6) . . . . ?
O2 C10 C11 C12 93.3(7) . . . . ?
C9 C10 C11 C12 -90.7(6) . . . . ?
C10 C11 C12 C13 34.6(7) . . . . ?
C11 C12 C13 C14 48.8(7) . . . . ?
C12 C13 C14 C15 -70.6(7) . . . . ?
C12 C13 C14 C29 113.0(6) . . . . ?
C29 C14 C15 C16 -1.4(8) . . . . ?
C13 C14 C15 C16 -177.6(5) . . . . ?
C29 C14 C15 C9 -179.2(5) . . . . ?
C13 C14 C15 C9 4.6(9) . . . . ?
C8 C9 C15 C14 -115.4(6) . . . . ?
C10 C9 C15 C14 19.2(8) . . . . ?
C1 C9 C15 C14 131.8(6) . . . . ?
C8 C9 C15 C16 66.8(6) . . . . ?
C10 C9 C15 C16 -158.7(5) . . . . ?
C1 C9 C15 C16 -46.0(6) . . . . ?
C14 C15 C16 C17 -74.0(7) . . . . ?
C9 C15 C16 C17 104.0(6) . . . . ?
C14 C15 C16 C21 107.3(6) . . . . ?
C9 C15 C16 C21 -74.7(7) . . . . ?
C21 C16 C17 C18 -0.8(10) . . . . ?
C15 C16 C17 C18 -179.6(6) . . . . ?
C16 C17 C18 C19 0.9(11) . . . . ?
C17 C18 C19 C20 -0.6(11) . . . . ?
C18 C19 C20 C21 0.2(10) . . . . ?
C17 C16 C21 C20 0.5(9) . . . . ?
C15 C16 C21 C20 179.2(5) . . . . ?
C19 C20 C21 C16 -0.2(10) . . . . ?
C7 C8 C22 C23 -164.4(5) . . . . ?
C9 C8 C22 C23 21.0(8) . . . . ?
C7 C8 C22 I1 16.7(8) . . . . ?
C9 C8 C22 I1 -157.9(4) . . . . ?
C8 C22 C23 C24 78.5(8) . . . . ?
I1 C22 C23 C24 -102.4(5) . . . . ?
C8 C22 C23 C28 -106.3(7) . . . . ?
I1 C22 C23 C28 72.8(6) . . . . ?
C28 C23 C24 C25 -0.1(9) . . . . ?
C22 C23 C24 C25 175.2(6) . . . . ?
C23 C24 C25 C26 1.5(10) . . . . ?
C24 C25 C26 C27 -0.9(9) . . . . ?
C25 C26 C27 C28 -1.0(9) . . . . ?
C26 C27 C28 C23 2.3(8) . . . . ?
C24 C23 C28 C27 -1.7(8) . . . . ?
C22 C23 C28 C27 -176.8(6) . . . . ?
C30 O4 C29 O3 4.3(9) . . . . ?
C30 O4 C29 C14 179.8(5) . . . . ?
C15 C14 C29 O3 -84.1(8) . . . . ?
C13 C14 C29 O3 92.5(7) . . . . ?
C15 C14 C29 O4 100.6(6) . . . . ?
C13 C14 C29 O4 -82.8(6) . . . . ?
C29 O4 C30 C31 83.1(9) . . . . ?
O5 C32 C33 C38 -177.4(6) . . . . ?
C40 C32 C33 C38 4.8(6) . . . . ?
O5 C32 C33 C34 6.9(9) . . . . ?
C40 C32 C33 C34 -170.9(5) . . . . ?
C38 C33 C34 C35 -2.2(9) . . . . ?
C32 C33 C34 C35 173.0(5) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C34 C35 C36 C37 1.5(10) . . . . ?
C35 C36 C37 C38 0.4(10) . . . . ?
C34 C33 C38 C37 4.1(9) . . . . ?
C32 C33 C38 C37 -171.8(5) . . . . ?
C34 C33 C38 C39 178.2(5) . . . . ?
C32 C33 C38 C39 2.4(6) . . . . ?
C36 C37 C38 C33 -3.0(8) . . . . ?
C36 C37 C38 C39 -175.8(6) . . . . ?
C33 C38 C39 C53 168.5(5) . . . . ?
C37 C38 C39 C53 -18.3(10) . . . . ?
C33 C38 C39 C40 -8.6(6) . . . . ?
C37 C38 C39 C40 164.7(5) . . . . ?
C53 C39 C40 C46 -49.3(7) . . . . ?
C38 C39 C40 C46 128.0(5) . . . . ?
C53 C39 C40 C41 84.7(6) . . . . ?
C38 C39 C40 C41 -98.0(5) . . . . ?
C53 C39 C40 C32 -166.6(5) . . . . ?
C38 C39 C40 C32 10.7(5) . . . . ?
O5 C32 C40 C46 51.5(7) . . . . ?
C33 C32 C40 C46 -130.6(4) . . . . ?
O5 C32 C40 C39 172.6(5) . . . . ?
C33 C32 C40 C39 -9.5(5) . . . . ?
O5 C32 C40 C41 -69.7(7) . . . . ?
C33 C32 C40 C41 108.2(5) . . . . ?
C46 C40 C41 O6 145.3(5) . . . . ?
C39 C40 C41 O6 11.6(7) . . . . ?
C32 C40 C41 O6 -98.1(6) . . . . ?
C46 C40 C41 C42 -38.9(7) . . . . ?
C39 C40 C41 C42 -172.6(5) . . . . ?
C32 C40 C41 C42 77.7(6) . . . . ?
O6 C41 C42 C43 -93.2(7) . . . . ?
C40 C41 C42 C43 91.1(6) . . . . ?
C41 C42 C43 C44 -36.5(7) . . . . ?
C42 C43 C44 C45 -46.8(7) . . . . ?
C43 C44 C45 C46 69.9(7) . . . . ?
C43 C44 C45 C60 -114.3(6) . . . . ?
C60 C45 C46 C47 2.0(8) . . . . ?
C44 C45 C46 C47 177.7(5) . . . . ?
C60 C45 C46 C40 179.8(5) . . . . ?
C44 C45 C46 C40 -4.5(9) . . . . ?
C39 C40 C46 C45 113.5(6) . . . . ?
C41 C40 C46 C45 -20.0(7) . . . . ?
C32 C40 C46 C45 -132.5(6) . . . . ?
C39 C40 C46 C47 -68.6(6) . . . . ?
C41 C40 C46 C47 158.0(5) . . . . ?
C32 C40 C46 C47 45.4(6) . . . . ?
C45 C46 C47 C48 -100.2(7) . . . . ?
C40 C46 C47 C48 81.8(6) . . . . ?
C45 C46 C47 C52 79.1(7) . . . . ?
C40 C46 C47 C52 -98.9(6) . . . . ?
C52 C47 C48 C49 0.0(9) . . . . ?
C46 C47 C48 C49 179.3(6) . . . . ?
C47 C48 C49 C50 0.2(10) . . . . ?
C48 C49 C50 C51 0.3(10) . . . . ?
C49 C50 C51 C52 -1.0(10) . . . . ?
C50 C51 C52 C47 1.2(10) . . . . ?
C48 C47 C52 C51 -0.7(9) . . . . ?
C46 C47 C52 C51 180.0(6) . . . . ?
C38 C39 C53 C54 161.2(5) . . . . ?
C40 C39 C53 C54 -22.2(9) . . . . ?
C38 C39 C53 I2 -17.3(8) . . . . ?
C40 C39 C53 I2 159.4(4) . . . . ?
C39 C53 C54 C59 -77.0(8) . . . . ?
I2 C53 C54 C59 101.6(5) . . . . ?
C39 C53 C54 C55 107.2(7) . . . . ?
I2 C53 C54 C55 -74.2(6) . . . . ?
C59 C54 C55 C56 1.1(8) . . . . ?
C53 C54 C55 C56 176.9(6) . . . . ?
C54 C55 C56 C57 -1.6(8) . . . . ?
C55 C56 C57 C58 0.9(9) . . . . ?
C56 C57 C58 C59 0.1(9) . . . . ?
C57 C58 C59 C54 -0.6(10) . . . . ?
C55 C54 C59 C58 0.0(9) . . . . ?
C53 C54 C59 C58 -176.1(6) . . . . ?
C61 O8 C60 O7 -4.0(10) . . . . ?
C61 O8 C60 C45 -177.8(6) . . . . ?
C46 C45 C60 O7 91.7(8) . . . . ?
C44 C45 C60 O7 -84.6(7) . . . . ?
C46 C45 C60 O8 -94.5(6) . . . . ?
C44 C45 C60 O8 89.3(6) . . . . ?
C60 O8 C61 C62 -89.8(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C42 H42A O5 0.98 2.44 3.094(7) 124.1 .
C11 H11B O1 0.98 2.38 3.068(7) 126.3 .
C11 H11B O1 0.98 2.38 3.068(7) 126.3 .
C42 H42A O5 0.98 2.44 3.094(7) 124.1 .

_refine_diff_density_max         1.535
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4



