# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_210604tianwf2_0m
_database_code_depnum_ccdc_archive 'CCDC 2097344'
loop_
_audit_author_name
_audit_author_address
'Mei Wang'
;Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_audit_creation_date             2021-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 O2'
_chemical_formula_sum            'C24 H16 O2'
_chemical_formula_weight         336.37
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.9088(11)
_cell_length_b                   5.8824(8)
_cell_length_c                   18.453(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.068(2)
_cell_angle_gamma                90
_cell_volume                     857.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1930
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      2.751
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0660 before and 0.0344 after correction.
The Ratio of minimum to maximum transmission is 0.8793.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4951
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.712
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCDC AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1482
_reflns_number_total             1974
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+0.2307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C9(H9), C3(H3), C6(H6), C12(H12), C4(H4), C5(H5)
;
_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
O1 O 0.6676(2) 0.3513(3) 0.52938(7) 0.0781(5) Uani 1 1 d . . . . .
C2 C 0.45990(16) 0.2064(2) 0.76253(7) 0.0317(3) Uani 1 1 d . . . . .
C7 C 0.52755(17) 0.4164(2) 0.78858(7) 0.0339(3) Uani 1 1 d . . . . .
C1 C 0.47003(17) 0.1534(2) 0.68792(7) 0.0340(3) Uani 1 1 d . . . . .
H1 H 0.4244 0.0176 0.6701 0.041 Uiso 1 1 calc R . . . .
C10 C 0.54610(18) 0.2994(2) 0.64156(7) 0.0354(4) Uani 1 1 d . . . . .
C8 C 0.60181(19) 0.5658(3) 0.73934(8) 0.0387(4) Uani 1 1 d . . . . .
H8 H 0.6441 0.7051 0.7558 0.046 Uiso 1 1 calc R . . . .
C9 C 0.61242(19) 0.5093(3) 0.66838(8) 0.0402(4) Uani 1 1 d . . . . .
H9 H 0.6635 0.6088 0.6371 0.048 Uiso 1 1 calc R . . . .
C3 C 0.38618(19) 0.0557(3) 0.81152(8) 0.0413(4) Uani 1 1 d . . . . .
H3 H 0.3409 -0.0816 0.7947 0.050 Uiso 1 1 calc R . . . .
C6 C 0.5201(2) 0.4658(3) 0.86359(8) 0.0448(4) Uani 1 1 d . . . . .
H6 H 0.5640 0.6022 0.8818 0.054 Uiso 1 1 calc R . . . .
C11 C 0.5717(2) 0.2406(3) 0.56453(8) 0.0443(4) Uani 1 1 d . . . . .
C12 C 0.4841(2) 0.0400(3) 0.53157(8) 0.0508(4) Uani 1 1 d . . . . .
H12 H 0.4020 -0.0320 0.5576 0.061 Uiso 1 1 calc R . . . .
C4 C 0.3810(2) 0.1098(3) 0.88313(9) 0.0522(5) Uani 1 1 d . . . . .
H4 H 0.3320 0.0097 0.9149 0.063 Uiso 1 1 calc R . . . .
C5 C 0.4492(2) 0.3158(3) 0.90902(9) 0.0538(5) Uani 1 1 d . . . . .
H5 H 0.4460 0.3505 0.9581 0.065 Uiso 1 1 calc R . . . .


_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
O1 C11 1.214(2) . ?
C2 C7 1.4198(19) . ?
C2 C1 1.4181(18) . ?
C2 C3 1.414(2) . ?
C7 C8 1.414(2) . ?
C7 C6 1.419(2) . ?
C1 H1 0.9300 . ?
C1 C10 1.373(2) . ?
C10 C9 1.420(2) . ?
C10 C11 1.4870(19) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(2) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.362(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.359(2) . ?
C11 C12 1.482(2) . ?
C12 C12 1.294(3) 3_656 ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.400(2) . ?
C5 H5 0.9300 . ?

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 C2 C7 118.69(13) . . ?
C3 C2 C7 119.34(13) . . ?
C3 C2 C1 121.97(13) . . ?
C8 C7 C2 119.02(12) . . ?
C8 C7 C6 122.68(14) . . ?
C6 C7 C2 118.29(14) . . ?
C2 C1 H1 119.4 . . ?
C10 C1 C2 121.13(13) . . ?
C10 C1 H1 119.4 . . ?
C1 C10 C9 119.49(13) . . ?
C1 C10 C11 122.47(14) . . ?
C9 C10 C11 117.94(14) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.10(14) . . ?
C9 C8 H8 119.5 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.56(14) . . ?
C8 C9 H9 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.57(15) . . ?
C4 C3 H3 119.7 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.60(15) . . ?
C5 C6 H6 119.7 . . ?
O1 C11 C10 120.47(15) . . ?
O1 C11 C12 119.97(14) . . ?
C12 C11 C10 119.52(14) . . ?
C11 C12 H12 118.3 . . ?
C12 C12 C11 123.4(2) 3_656 . ?
C12 C12 H12 118.3 3_656 . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.14(15) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 121.05(14) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?

_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_210610tianwf2_0m
_database_code_depnum_ccdc_archive 'CCDC 2097346'
loop_
_audit_author_name
_audit_author_address
'Mei Wang'
;Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_audit_creation_date             2021-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C16 H10 I2 O2)'
_chemical_formula_sum            'C H I0 O'
_chemical_formula_weight         29.02
_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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4263(17)
_cell_length_b                   5.4210(6)
_cell_length_c                   20.143(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.789(2)
_cell_angle_gamma                90
_cell_volume                     1560.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4841
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.643
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   1.000
_exptl_absorpt_coefficient_mu    0.003
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1442 before and 0.0437 after correction.
The Ratio of minimum to maximum transmission is 0.4886.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.031
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8797
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         1.425
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2971
_reflns_number_total             3509
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+2.9710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00B(H00B), C00D(H00D), C00E(H00E), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K)
;
_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
I001 I 0.13097(3) 0.71849(7) 0.59003(2) 0.05004(14) Uani 1 1 d . . . . .
I3 I 0.63305(3) 0.34347(11) 0.05445(3) 0.07413(19) Uani 1 1 d . . . . .
O003 O 0.0761(3) 0.6574(7) 0.23744(17) 0.0471(8) Uani 1 1 d . . . . .
O004 O 0.2917(3) 0.6426(7) 0.2587(2) 0.0562(10) Uani 1 1 d . . . . .
C005 C 0.1264(3) 0.6412(9) 0.4878(2) 0.0341(9) Uani 1 1 d . . . . .
C006 C 0.1180(3) 0.5519(8) 0.3513(2) 0.0315(8) Uani 1 1 d . . . . .
C007 C 0.0745(3) 0.7581(8) 0.3744(2) 0.0365(10) Uani 1 1 d . . . . .
H007 H 0.0416 0.8656 0.3438 0.044 Uiso 1 1 calc R . . . .
C008 C 0.3770(3) 0.4204(9) 0.1871(2) 0.0372(9) Uani 1 1 d . . . . .
C009 C 0.0795(3) 0.8046(9) 0.4416(2) 0.0385(10) Uani 1 1 d . . . . .
H009 H 0.0516 0.9453 0.4564 0.046 Uiso 1 1 calc R . . . .
C00A C 0.5225(3) 0.3790(10) 0.1107(3) 0.0451(11) Uani 1 1 d . . . . .
C00B C 0.1651(3) 0.3902(9) 0.3982(2) 0.0391(10) Uani 1 1 d . . . . .
H00B H 0.1944 0.2515 0.3836 0.047 Uiso 1 1 calc R . . . .
C00C C 0.1140(3) 0.5113(9) 0.2781(2) 0.0359(9) Uani 1 1 d . . . . .
C00D C 0.1686(3) 0.4337(9) 0.4659(2) 0.0403(10) Uani 1 1 d . . . . .
H00D H 0.1993 0.3235 0.4967 0.048 Uiso 1 1 calc R . . . .
C00E C 0.2341(4) 0.2442(9) 0.2334(2) 0.0401(11) Uani 1 1 d . . . . .
H00E H 0.2506 0.0879 0.2200 0.048 Uiso 1 1 calc R . . . .
C00F C 0.2999(3) 0.4499(9) 0.2289(2) 0.0393(10) Uani 1 1 d . . . . .
C00G C 0.5206(3) 0.5728(11) 0.1547(3) 0.0515(13) Uani 1 1 d . . . . .
H00G H 0.5682 0.6898 0.1590 0.062 Uiso 1 1 calc R . . . .
C00H C 0.1531(4) 0.2723(9) 0.2556(2) 0.0397(10) Uani 1 1 d . . . . .
H00H H 0.1166 0.1317 0.2576 0.048 Uiso 1 1 calc R . . . .
C00I C 0.3796(4) 0.2263(10) 0.1424(3) 0.0502(13) Uani 1 1 d . . . . .
H00I H 0.3322 0.1088 0.1382 0.060 Uiso 1 1 calc R . . . .
C00J C 0.4479(3) 0.5930(10) 0.1922(3) 0.0481(12) Uani 1 1 d . . . . .
H00J H 0.4466 0.7251 0.2215 0.058 Uiso 1 1 calc R . . . .
C00K C 0.4524(4) 0.2056(11) 0.1038(3) 0.0562(15) Uani 1 1 d . . . . .
H00K H 0.4536 0.0758 0.0737 0.067 Uiso 1 1 calc R . . . .


_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
I001 C005 2.094(4) . ?
I3 C00A 2.087(5) . ?
O003 C00C 1.214(6) . ?
O004 C00F 1.218(6) . ?
C005 C009 1.391(6) . ?
C005 C00D 1.379(7) . ?
C006 C007 1.393(6) . ?
C006 C00B 1.396(6) . ?
C006 C00C 1.484(6) . ?
C007 C009 1.369(7) . ?
C008 C00F 1.494(7) . ?
C008 C00I 1.388(7) . ?
C008 C00J 1.379(7) . ?
C00A C00G 1.377(8) . ?
C00A C00K 1.374(8) . ?
C00B C00D 1.378(7) . ?
C00C C00H 1.507(7) . ?
C00E C00F 1.475(7) . ?
C00E C00H 1.315(7) . ?
C00G C00J 1.378(7) . ?
C00I C00K 1.393(8) . ?

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
C009 C005 I001 118.5(3) . . ?
C00D C005 I001 121.4(3) . . ?
C00D C005 C009 120.1(4) . . ?
C007 C006 C00B 118.5(4) . . ?
C007 C006 C00C 119.5(4) . . ?
C00B C006 C00C 122.0(4) . . ?
C009 C007 C006 120.8(4) . . ?
C00I C008 C00F 122.3(4) . . ?
C00J C008 C00F 119.1(4) . . ?
C00J C008 C00I 118.6(5) . . ?
C007 C009 C005 120.0(4) . . ?
C00G C00A I3 120.2(4) . . ?
C00K C00A I3 119.2(4) . . ?
C00K C00A C00G 120.6(5) . . ?
C00D C00B C006 120.8(4) . . ?
O003 C00C C006 121.7(4) . . ?
O003 C00C C00H 120.7(4) . . ?
C006 C00C C00H 117.4(4) . . ?
C00B C00D C005 119.8(4) . . ?
C00H C00E C00F 122.8(4) . . ?
O004 C00F C008 119.9(4) . . ?
O004 C00F C00E 120.8(4) . . ?
C00E C00F C008 119.3(4) . . ?
C00A C00G C00J 119.8(5) . . ?
C00E C00H C00C 126.0(4) . . ?
C008 C00I C00K 120.7(5) . . ?
C00G C00J C008 121.1(5) . . ?
C00A C00K C00I 119.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
