# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cp_ome_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2jvgb6
_database_code_depnum_ccdc_archive 'CCDC 2349128'
loop_
_audit_author_name
_audit_author_address
'Dinesh Kumar Gopalakrishnan'
;Indian Institute of Technology, Delhi
India
;
_audit_update_record             
;
2024-04-17 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        trans-cyclopropane
_chemical_formula_moiety         'C30 H26 O6'
_chemical_formula_sum            'C30 H26 O6'
_chemical_formula_weight         482.51
_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      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                   8.6562(6)
_cell_length_b                   11.0892(6)
_cell_length_c                   13.6698(9)
_cell_angle_alpha                71.649(2)
_cell_angle_beta                 79.384(3)
_cell_angle_gamma                83.229(2)
_cell_volume                     1221.60(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7936
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7216
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1160 before and 0.0935 after correction.
The Ratio of minimum to maximum transmission is 0.9396.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_preparation       'Crystallised in methanol'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54112
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.444
_diffrn_reflns_theta_min         1.939
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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           1.41
_diffrn_source_power             0.0705
_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                3573
_reflns_number_total             5015
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      0.865
_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)+(0.0800P)²+0.5825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1551
_refine_special_details          
'Disorder in ethyl group at room temperature which may be due to vibration or rotation. This is solved using single molecule splitting disorder treatment.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O01, C22, C12, C21, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C007(H007), C00E(H00E)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y)
4.d Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00U(H00D,H00F,H00G), C12(H12A,H12B,H12C), C21(H21A,
 H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O -0.12177(16) 0.59801(13) 0.90072(12) 0.0578(4) Uani 1 1 d . . . . .
O01 O 0.9044(2) 0.12049(17) 0.57936(16) 0.0829(5) Uani 1 1 d . . . . .
O002 O 0.55142(17) 0.33856(14) 0.86610(12) 0.0616(4) Uani 1 1 d . . . . .
O003 O 0.16627(17) 0.66512(13) 0.84198(13) 0.0638(4) Uani 1 1 d . . . . .
O004 O 0.46633(19) 0.01933(13) 0.72450(13) 0.0647(4) Uani 1 1 d . . . . .
O006 O 0.81407(19) 0.26789(19) 0.65787(15) 0.0827(5) Uani 1 1 d . . . . .
C007 C 0.3265(2) 0.28101(17) 0.72434(14) 0.0452(4) Uani 1 1 d . . . . .
H007 H 0.273464 0.225323 0.699690 0.054 Uiso 1 1 calc R U . . .
C008 C 0.2113(2) 0.36581(17) 0.77138(14) 0.0450(4) Uani 1 1 d . . . . .
C009 C -0.0183(2) 0.51789(17) 0.85908(14) 0.0462(4) Uani 1 1 d . . . . .
C00A C 0.4792(2) 0.21464(16) 0.76506(14) 0.0442(4) Uani 1 1 d . . . . .
C00B C 0.5301(2) 0.27850(18) 0.56012(15) 0.0494(4) Uani 1 1 d . . . . .
C00C C 0.6380(2) 0.11709(18) 0.89816(15) 0.0491(4) Uani 1 1 d . . . . .
C00D C 0.5541(2) 0.23913(18) 0.84650(15) 0.0470(4) Uani 1 1 d . . . . .
C00E C 0.4796(2) 0.31551(17) 0.65856(14) 0.0464(4) Uani 1 1 d . . . . .
H00E H 0.512247 0.398647 0.654992 0.056 Uiso 1 1 calc R U . . .
C00F C 0.5143(2) 0.07681(17) 0.77386(15) 0.0479(4) Uani 1 1 d . . . . .
C00G C 0.1375(2) 0.55399(17) 0.82653(15) 0.0484(4) Uani 1 1 d . . . . .
C00H C 0.2499(2) 0.47837(17) 0.78330(15) 0.0495(4) Uani 1 1 d . . . . .
H00H H 0.352836 0.502925 0.761818 0.059 Uiso 1 1 calc R U . . .
C00I C 0.6181(2) 0.02404(18) 0.85449(16) 0.0509(4) Uani 1 1 d . . . . .
C00J C 0.4086(2) 0.28935(18) 0.49383(15) 0.0516(5) Uani 1 1 d . . . . .
C00K C 0.0568(2) 0.33309(18) 0.80166(15) 0.0489(4) Uani 1 1 d . . . . .
H00K H 0.028696 0.259097 0.793041 0.059 Uiso 1 1 calc R U . . .
C00L C -0.0569(2) 0.40855(18) 0.84460(15) 0.0505(4) Uani 1 1 d . . . . .
H00L H -0.160381 0.385094 0.863860 0.061 Uiso 1 1 calc R U . . .
C00M C 0.8032(2) 0.2134(2) 0.59676(18) 0.0607(5) Uani 1 1 d . . . . .
C00N C 0.7303(3) 0.0907(2) 0.97591(17) 0.0622(5) Uani 1 1 d . . . . .
H00N H 0.744690 0.152627 1.005580 0.075 Uiso 1 1 calc R U . . .
C00O C 0.6769(2) 0.2357(2) 0.53274(17) 0.0590(5) Uani 1 1 d . . . . .
H00O H 0.701409 0.218761 0.469010 0.071 Uiso 1 1 calc R U . . .
C00P C 0.2952(3) 0.3900(2) 0.47971(18) 0.0637(6) Uani 1 1 d . . . . .
H00P H 0.293565 0.451133 0.513507 0.076 Uiso 1 1 calc R U . . .
C00Q C 0.4054(3) 0.1984(2) 0.44339(17) 0.0642(6) Uani 1 1 d . . . . .
H00Q H 0.480240 0.129936 0.451882 0.077 Uiso 1 1 calc R U . . .
C00R C 0.6900(3) -0.0970(2) 0.8860(2) 0.0664(6) Uani 1 1 d . . . . .
H00R H 0.676310 -0.158823 0.856095 0.080 Uiso 1 1 calc R U . . .
C00S C 0.8006(3) -0.0313(2) 1.00798(19) 0.0721(6) Uani 1 1 d . . . . .
H00S H 0.861566 -0.051657 1.061032 0.087 Uiso 1 1 calc R U . . .
C00T C -0.2799(2) 0.5606(2) 0.9338(2) 0.0668(6) Uani 1 1 d . . . . .
H00A H -0.325415 0.562992 0.874245 0.100 Uiso 1 1 calc R U . . .
H00B H -0.340497 0.617918 0.968401 0.100 Uiso 1 1 calc R U . . .
H00C H -0.280181 0.475662 0.981166 0.100 Uiso 1 1 calc R U . . .
C00U C 0.3208(3) 0.7073(2) 0.8048(2) 0.0725(6) Uani 1 1 d . . . . .
H00D H 0.347560 0.714965 0.731883 0.109 Uiso 1 1 calc R U . . .
H00F H 0.394174 0.646794 0.842601 0.109 Uiso 1 1 calc R U . . .
H00G H 0.325306 0.788562 0.814927 0.109 Uiso 1 1 calc R U . . .
C00V C 0.1841(3) 0.4004(3) 0.4156(2) 0.0804(7) Uani 1 1 d . . . . .
H00V H 0.110011 0.469333 0.405159 0.097 Uiso 1 1 calc R U . . .
C00W C 0.7825(3) -0.1234(2) 0.9632(2) 0.0753(7) Uani 1 1 d . . . . .
H00W H 0.833130 -0.203831 0.985261 0.090 Uiso 1 1 calc R U . . .
C00X C 0.2934(3) 0.2083(3) 0.3812(2) 0.0809(7) Uani 1 1 d . . . . .
H00X H 0.292389 0.146433 0.348607 0.097 Uiso 1 1 calc R U . . .
C00Y C 0.1839(4) 0.3087(3) 0.3674(2) 0.0866(8) Uani 1 1 d . . . . .
H00Y H 0.108557 0.315125 0.325232 0.104 Uiso 1 1 calc R U . . .
C11 C 1.0285(9) 0.0899(9) 0.6466(6) 0.0706(18) Uani 0.648(12) 1 d . . P A 1
H11A H 1.104607 0.154715 0.621554 0.085 Uiso 0.648(12) 1 calc R U P A 1
H11B H 0.982558 0.085357 0.717899 0.085 Uiso 0.648(12) 1 calc R U P A 1
C12 C 1.1040(8) -0.0330(5) 0.6415(7) 0.106(3) Uani 0.648(12) 1 d . . P A 1
H12A H 1.127198 -0.032916 0.570029 0.158 Uiso 0.648(12) 1 calc R U P A 1
H12B H 1.034487 -0.098939 0.680539 0.158 Uiso 0.648(12) 1 calc R U P A 1
H12C H 1.199909 -0.047989 0.670451 0.158 Uiso 0.648(12) 1 calc R U P A 1
C21 C 1.0346(12) -0.0077(11) 0.7120(10) 0.097(4) Uani 0.352(12) 1 d . . P A 2
H21A H 1.004408 -0.084990 0.705351 0.145 Uiso 0.352(12) 1 calc R U P A 2
H21B H 0.952767 0.024259 0.756890 0.145 Uiso 0.352(12) 1 calc R U P A 2
H21C H 1.130356 -0.024619 0.741407 0.145 Uiso 0.352(12) 1 calc R U P A 2
C22 C 1.0600(17) 0.0887(19) 0.6072(12) 0.079(4) Uani 0.352(12) 1 d . . P A 2
H22A H 1.105195 0.163137 0.610387 0.094 Uiso 0.352(12) 1 calc R U P A 2
H22B H 1.129240 0.053384 0.557245 0.094 Uiso 0.352(12) 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
O001 C009 1.363(2) . ?
O001 C00T 1.428(3) . ?
O01 C00M 1.323(3) . ?
O01 C11 1.482(7) . ?
O01 C22 1.441(15) . ?
O002 C00D 1.211(2) . ?
O003 C00G 1.372(2) . ?
O003 C00U 1.419(3) . ?
O004 C00F 1.213(2) . ?
O006 C00M 1.197(3) . ?
C007 H007 0.9800 . ?
C007 C008 1.488(2) . ?
C007 C00A 1.543(2) . ?
C007 C00E 1.475(3) . ?
C008 C00H 1.394(2) . ?
C008 C00K 1.381(3) . ?
C009 C00G 1.403(3) . ?
C009 C00L 1.375(3) . ?
C00A C00D 1.494(2) . ?
C00A C00E 1.531(3) . ?
C00A C00F 1.494(2) . ?
C00B C00E 1.503(3) . ?
C00B C00J 1.481(3) . ?
C00B C00O 1.332(3) . ?
C00C C00D 1.488(3) . ?
C00C C00I 1.385(3) . ?
C00C C00N 1.384(3) . ?
C00E H00E 0.9800 . ?
C00F C00I 1.483(3) . ?
C00G C00H 1.381(3) . ?
C00H H00H 0.9300 . ?
C00I C00R 1.383(3) . ?
C00J C00P 1.387(3) . ?
C00J C00Q 1.395(3) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.384(3) . ?
C00L H00L 0.9300 . ?
C00M C00O 1.474(3) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.387(3) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00V 1.389(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00X 1.376(3) . ?
C00R H00R 0.9300 . ?
C00R C00W 1.379(3) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.382(4) . ?
C00T H00A 0.9600 . ?
C00T H00B 0.9600 . ?
C00T H00C 0.9600 . ?
C00U H00D 0.9600 . ?
C00U H00F 0.9600 . ?
C00U H00G 0.9600 . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.375(4) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.363(4) . ?
C00Y H00Y 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.457(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.49(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 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
C009 O001 C00T 115.89(15) . . ?
C00M O01 C11 112.0(4) . . ?
C00M O01 C22 127.4(7) . . ?
C00G O003 C00U 116.66(16) . . ?
C008 C007 H007 111.5 . . ?
C008 C007 C00A 125.95(15) . . ?
C00A C007 H007 111.5 . . ?
C00E C007 H007 111.5 . . ?
C00E C007 C008 126.45(16) . . ?
C00E C007 C00A 60.92(12) . . ?
C00H C008 C007 123.57(16) . . ?
C00K C008 C007 118.07(16) . . ?
C00K C008 C00H 118.33(16) . . ?
O001 C009 C00G 116.18(16) . . ?
O001 C009 C00L 124.88(17) . . ?
C00L C009 C00G 118.91(16) . . ?
C00D C00A C007 127.08(15) . . ?
C00D C00A C00E 119.74(15) . . ?
C00E C00A C007 57.33(11) . . ?
C00F C00A C007 118.35(15) . . ?
C00F C00A C00D 106.65(15) . . ?
C00F C00A C00E 121.14(15) . . ?
C00J C00B C00E 117.31(16) . . ?
C00O C00B C00E 122.36(18) . . ?
C00O C00B C00J 120.33(18) . . ?
C00I C00C C00D 110.21(16) . . ?
C00N C00C C00D 129.22(19) . . ?
C00N C00C C00I 120.52(19) . . ?
O002 C00D C00A 127.58(18) . . ?
O002 C00D C00C 125.96(17) . . ?
C00C C00D C00A 106.43(15) . . ?
C007 C00E C00A 61.75(12) . . ?
C007 C00E C00B 120.98(16) . . ?
C007 C00E H00E 114.6 . . ?
C00A C00E H00E 114.6 . . ?
C00B C00E C00A 120.13(15) . . ?
C00B C00E H00E 114.6 . . ?
O004 C00F C00A 126.28(18) . . ?
O004 C00F C00I 126.74(17) . . ?
C00I C00F C00A 106.98(15) . . ?
O003 C00G C009 115.51(16) . . ?
O003 C00G C00H 124.52(17) . . ?
C00H C00G C009 119.97(16) . . ?
C008 C00H H00H 119.5 . . ?
C00G C00H C008 120.97(17) . . ?
C00G C00H H00H 119.5 . . ?
C00C C00I C00F 109.56(16) . . ?
C00R C00I C00C 121.57(19) . . ?
C00R C00I C00F 128.87(19) . . ?
C00P C00J C00B 121.21(19) . . ?
C00P C00J C00Q 118.03(19) . . ?
C00Q C00J C00B 120.75(18) . . ?
C008 C00K H00K 119.4 . . ?
C008 C00K C00L 121.12(17) . . ?
C00L C00K H00K 119.4 . . ?
C009 C00L C00K 120.66(17) . . ?
C009 C00L H00L 119.7 . . ?
C00K C00L H00L 119.7 . . ?
O01 C00M C00O 110.20(19) . . ?
O006 C00M O01 123.5(2) . . ?
O006 C00M C00O 126.3(2) . . ?
C00C C00N H00N 121.2 . . ?
C00C C00N C00S 117.6(2) . . ?
C00S C00N H00N 121.2 . . ?
C00B C00O C00M 124.36(19) . . ?
C00B C00O H00O 117.8 . . ?
C00M C00O H00O 117.8 . . ?
C00J C00P H00P 119.7 . . ?
C00J C00P C00V 120.6(2) . . ?
C00V C00P H00P 119.7 . . ?
C00J C00Q H00Q 119.5 . . ?
C00X C00Q C00J 121.0(2) . . ?
C00X C00Q H00Q 119.5 . . ?
C00I C00R H00R 121.0 . . ?
C00W C00R C00I 118.1(2) . . ?
C00W C00R H00R 121.0 . . ?
C00N C00S H00S 119.1 . . ?
C00W C00S C00N 121.8(2) . . ?
C00W C00S H00S 119.1 . . ?
O001 C00T H00A 109.5 . . ?
O001 C00T H00B 109.5 . . ?
O001 C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
O003 C00U H00D 109.5 . . ?
O003 C00U H00F 109.5 . . ?
O003 C00U H00G 109.5 . . ?
H00D C00U H00F 109.5 . . ?
H00D C00U H00G 109.5 . . ?
H00F C00U H00G 109.5 . . ?
C00P C00V H00V 120.1 . . ?
C00Y C00V C00P 119.9(2) . . ?
C00Y C00V H00V 120.1 . . ?
C00R C00W C00S 120.5(2) . . ?
C00R C00W H00W 119.8 . . ?
C00S C00W H00W 119.8 . . ?
C00Q C00X H00X 120.0 . . ?
C00Y C00X C00Q 120.1(2) . . ?
C00Y C00X H00X 120.0 . . ?
C00V C00Y H00Y 119.8 . . ?
C00X C00Y C00V 120.4(2) . . ?
C00X C00Y H00Y 119.8 . . ?
O01 C11 H11A 110.4 . . ?
O01 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 O01 106.4(6) . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
O01 C22 C21 104.0(11) . . ?
O01 C22 H22A 111.0 . . ?
O01 C22 H22B 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?

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
O001 C009 C00G O003 0.8(2) . . . . ?
O001 C009 C00G C00H -179.89(17) . . . . ?
O001 C009 C00L C00K -179.95(17) . . . . ?
O01 C00M C00O C00B 150.2(2) . . . . ?
O003 C00G C00H C008 179.22(17) . . . . ?
O004 C00F C00I C00C -175.87(19) . . . . ?
O004 C00F C00I C00R 4.5(4) . . . . ?
O006 C00M C00O C00B -28.3(4) . . . . ?
C007 C008 C00H C00G 179.29(17) . . . . ?
C007 C008 C00K C00L -179.10(17) . . . . ?
C007 C00A C00D O002 -31.1(3) . . . . ?
C007 C00A C00D C00C 150.50(17) . . . . ?
C007 C00A C00E C00B -111.33(19) . . . . ?
C007 C00A C00F O004 24.6(3) . . . . ?
C007 C00A C00F C00I -155.12(16) . . . . ?
C008 C007 C00A C00D -11.2(3) . . . . ?
C008 C007 C00A C00E -115.9(2) . . . . ?
C008 C007 C00A C00F 133.50(19) . . . . ?
C008 C007 C00E C00A 115.11(19) . . . . ?
C008 C007 C00E C00B -134.89(19) . . . . ?
C008 C00K C00L C009 -0.6(3) . . . . ?
C009 C00G C00H C008 -0.1(3) . . . . ?
C00A C007 C008 C00H 59.7(3) . . . . ?
C00A C007 C008 C00K -122.5(2) . . . . ?
C00A C007 C00E C00B 110.01(18) . . . . ?
C00A C00F C00I C00C 3.9(2) . . . . ?
C00A C00F C00I C00R -175.7(2) . . . . ?
C00B C00J C00P C00V 178.6(2) . . . . ?
C00B C00J C00Q C00X -179.6(2) . . . . ?
C00C C00I C00R C00W 0.2(3) . . . . ?
C00C C00N C00S C00W 1.2(4) . . . . ?
C00D C00A C00E C007 -117.29(18) . . . . ?
C00D C00A C00E C00B 131.38(18) . . . . ?
C00D C00A C00F O004 175.85(19) . . . . ?
C00D C00A C00F C00I -3.91(19) . . . . ?
C00D C00C C00I C00F -2.3(2) . . . . ?
C00D C00C C00I C00R 177.35(19) . . . . ?
C00D C00C C00N C00S -177.6(2) . . . . ?
C00E C007 C008 C00H -18.1(3) . . . . ?
C00E C007 C008 C00K 159.68(18) . . . . ?
C00E C007 C00A C00D 104.7(2) . . . . ?
C00E C007 C00A C00F -110.62(18) . . . . ?
C00E C00A C00D O002 38.6(3) . . . . ?
C00E C00A C00D C00C -139.84(16) . . . . ?
C00E C00A C00F O004 -42.4(3) . . . . ?
C00E C00A C00F C00I 137.87(17) . . . . ?
C00E C00B C00J C00P 38.6(3) . . . . ?
C00E C00B C00J C00Q -141.6(2) . . . . ?
C00E C00B C00O C00M 3.3(3) . . . . ?
C00F C00A C00D O002 -178.96(19) . . . . ?
C00F C00A C00D C00C 2.59(19) . . . . ?
C00F C00A C00E C007 105.75(18) . . . . ?
C00F C00A C00E C00B -5.6(2) . . . . ?
C00F C00I C00R C00W 179.8(2) . . . . ?
C00G C009 C00L C00K 2.0(3) . . . . ?
C00H C008 C00K C00L -1.2(3) . . . . ?
C00I C00C C00D O002 -178.71(19) . . . . ?
C00I C00C C00D C00A -0.2(2) . . . . ?
C00I C00C C00N C00S -0.2(3) . . . . ?
C00I C00R C00W C00S 0.7(4) . . . . ?
C00J C00B C00E C007 40.4(2) . . . . ?
C00J C00B C00E C00A 113.54(19) . . . . ?
C00J C00B C00O C00M -175.7(2) . . . . ?
C00J C00P C00V C00Y 1.5(4) . . . . ?
C00J C00Q C00X C00Y 0.5(4) . . . . ?
C00K C008 C00H C00G 1.5(3) . . . . ?
C00L C009 C00G O003 178.96(17) . . . . ?
C00L C009 C00G C00H -1.7(3) . . . . ?
C00M O01 C11 C12 164.8(6) . . . . ?
C00M O01 C22 C21 92.0(14) . . . . ?
C00N C00C C00D O002 -1.1(3) . . . . ?
C00N C00C C00D C00A 177.4(2) . . . . ?
C00N C00C C00I C00F 179.87(18) . . . . ?
C00N C00C C00I C00R -0.5(3) . . . . ?
C00N C00S C00W C00R -1.5(4) . . . . ?
C00O C00B C00E C007 -138.7(2) . . . . ?
C00O C00B C00E C00A -65.5(3) . . . . ?
C00O C00B C00J C00P -142.3(2) . . . . ?
C00O C00B C00J C00Q 37.4(3) . . . . ?
C00P C00J C00Q C00X 0.1(3) . . . . ?
C00P C00V C00Y C00X -0.9(4) . . . . ?
C00Q C00J C00P C00V -1.2(3) . . . . ?
C00Q C00X C00Y C00V -0.2(5) . . . . ?
C00T O001 C009 C00G -179.89(18) . . . . ?
C00T O001 C009 C00L 2.0(3) . . . . ?
C00U O003 C00G C009 -176.83(19) . . . . ?
C00U O003 C00G C00H 3.8(3) . . . . ?
C11 O01 C00M O006 1.8(5) . . . . ?
C11 O01 C00M C00O -176.8(4) . . . . ?
C22 O01 C00M O006 -16.6(10) . . . . ?
C22 O01 C00M C00O 164.9(9) . . . . ?

_olex2_submission_original_sample_id trans_cyclopropane
_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_chalcon_170424_0ma_a
_audit_block_doi                 10.5517/ccdc.csd.cc2jvgf9
_database_code_depnum_ccdc_archive 'CCDC 2349131'
loop_
_audit_author_name
_audit_author_address
'Dinesh Kumar Gopalakrishnan'
;Indian Institute of Technology, Delhi
India
;
_audit_update_record             
;
2024-04-17 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        cis-cyclopropane
_chemical_formula_moiety         'C26 H22 O3'
_chemical_formula_sum            'C26 H22 O3'
_chemical_formula_weight         382.43
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
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                   18.8323(8)
_cell_length_b                   10.3176(4)
_cell_length_c                   10.7363(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2086.11(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8607
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1350 before and 0.0641 after correction.
The Ratio of minimum to maximum transmission is 0.9205.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull whiteish white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_preparation       'Crystallised in methanol'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21786
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3952
_reflns_number_total             5159
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(6)
_refine_ls_extinction_coef       0.0116(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.056
_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)+(0.0425P)²+0.2096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1112
_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 Ternary CH refined with riding coordinates:
 C006(H006), C007(H007), C00D(H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S)
2.c Idealised Me refined as rotating group:
 C00T(H00A,H00E,H00T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O001 O 0.25639(12) 0.3203(2) 0.61599(18) 0.0678(6) Uani 1 1 d . . . . .
O002 O 0.40425(16) 0.1203(2) 0.3599(2) 0.0852(8) Uani 1 1 d . . . . .
O003 O 0.40777(14) -0.0120(2) 0.5220(2) 0.0771(7) Uani 1 1 d . . . . .
C004 C 0.31508(14) 0.5796(2) 0.3239(2) 0.0447(6) Uani 1 1 d . . . . .
C005 C 0.41038(15) 0.1050(3) 0.4695(3) 0.0537(7) Uani 1 1 d . . . . .
C006 C 0.31780(12) 0.4855(2) 0.4293(2) 0.0431(6) Uani 1 1 d . . . . .
H006 H 0.306029 0.522013 0.510964 0.052 Uiso 1 1 calc R U . . .
C007 C 0.36957(12) 0.3772(2) 0.4321(2) 0.0423(5) Uani 1 1 d . . . . .
H007 H 0.399722 0.371690 0.357880 0.051 Uiso 1 1 calc R U . . .
C008 C 0.19782(14) 0.1827(3) 0.4750(2) 0.0466(6) Uani 1 1 d . . . . .
C009 C 0.24910(14) 0.2863(3) 0.5079(2) 0.0469(6) Uani 1 1 d . . . . .
C00A C 0.40431(12) 0.3303(2) 0.5486(2) 0.0423(5) Uani 1 1 d . . . . .
C00B C 0.41051(14) 0.3945(3) 0.7742(3) 0.0536(7) Uani 1 1 d . . . . .
H00B H 0.394713 0.312257 0.796203 0.064 Uiso 1 1 calc R U . . .
C00C C 0.44242(15) 0.5497(3) 0.6197(3) 0.0530(6) Uani 1 1 d . . . . .
H00C H 0.447528 0.573508 0.536580 0.064 Uiso 1 1 calc R U . . .
C00D C 0.29090(13) 0.3488(2) 0.4075(2) 0.0436(6) Uani 1 1 d . . . . .
H00D H 0.277932 0.326319 0.321749 0.052 Uiso 1 1 calc R U . . .
C00E C 0.41909(13) 0.4260(3) 0.6491(2) 0.0436(6) Uani 1 1 d . . . . .
C00F C 0.42266(13) 0.2063(3) 0.5633(3) 0.0492(6) Uani 1 1 d . . . . .
H00F H 0.444567 0.182483 0.637484 0.059 Uiso 1 1 calc R U . . .
C00G C 0.45820(16) 0.6382(3) 0.7125(3) 0.0627(8) Uani 1 1 d . . . . .
H00G H 0.475050 0.720132 0.691657 0.075 Uiso 1 1 calc R U . . .
C00H C 0.42512(16) 0.4837(3) 0.8656(3) 0.0640(8) Uani 1 1 d . . . . .
H00H H 0.418792 0.461583 0.948833 0.077 Uiso 1 1 calc R U . . .
C00I C 0.20118(17) 0.1139(3) 0.3643(3) 0.0588(7) Uani 1 1 d . . . . .
H00I H 0.237333 0.130651 0.307478 0.071 Uiso 1 1 calc R U . . .
C00J C 0.25156(18) 0.6384(3) 0.2938(3) 0.0637(8) Uani 1 1 d . . . . .
H00J H 0.211078 0.619602 0.340042 0.076 Uiso 1 1 calc R U . . .
C00K C 0.14381(16) 0.1542(3) 0.5589(3) 0.0651(8) Uani 1 1 d . . . . .
H00K H 0.141427 0.198389 0.634335 0.078 Uiso 1 1 calc R U . . .
C00L C 0.37450(16) 0.6108(3) 0.2540(3) 0.0593(7) Uani 1 1 d . . . . .
H00L H 0.417924 0.572339 0.272425 0.071 Uiso 1 1 calc R U . . .
C00M C 0.44902(16) 0.6052(4) 0.8349(3) 0.0648(9) Uani 1 1 d . . . . .
H00M H 0.458961 0.665116 0.897266 0.078 Uiso 1 1 calc R U . . .
C00N C 0.3697(2) 0.6987(4) 0.1573(3) 0.0739(10) Uani 1 1 d . . . . .
H00N H 0.410028 0.719660 0.111445 0.089 Uiso 1 1 calc R U . . .
C00O C 0.3059(2) 0.7550(3) 0.1284(4) 0.0784(10) Uani 1 1 d . . . . .
H00O H 0.302752 0.813642 0.062890 0.094 Uiso 1 1 calc R U . . .
C00P C 0.0968(2) -0.0041(3) 0.4221(5) 0.0856(11) Uani 1 1 d . . . . .
H00P H 0.062255 -0.065669 0.403704 0.103 Uiso 1 1 calc R U . . .
C00Q C 0.2474(2) 0.7247(3) 0.1962(4) 0.0796(10) Uani 1 1 d . . . . .
H00Q H 0.204064 0.762613 0.176453 0.096 Uiso 1 1 calc R U . . .
C00R C 0.1506(2) 0.0201(3) 0.3382(4) 0.0774(10) Uani 1 1 d . . . . .
H00R H 0.152918 -0.026484 0.264155 0.093 Uiso 1 1 calc R U . . .
C00S C 0.0941(2) 0.0617(4) 0.5315(4) 0.0855(11) Uani 1 1 d . . . . .
H00S H 0.058214 0.043710 0.588420 0.103 Uiso 1 1 calc R U . . .
C00T C 0.3966(3) -0.1189(3) 0.4376(4) 0.1034(15) Uani 1 1 d . . . . .
H00A H 0.354691 -0.103158 0.388862 0.155 Uiso 1 1 calc R U . . .
H00E H 0.390734 -0.197463 0.484311 0.155 Uiso 1 1 calc R U . . .
H00T H 0.436836 -0.127069 0.383291 0.155 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
O001 C009 1.220(3) . ?
O002 C005 1.193(4) . ?
O003 C005 1.334(4) . ?
O003 C00T 1.443(4) . ?
C004 C006 1.492(4) . ?
C004 C00J 1.380(4) . ?
C004 C00L 1.385(4) . ?
C005 C00F 1.469(4) . ?
C006 H006 0.9800 . ?
C006 C007 1.483(3) . ?
C006 C00D 1.517(3) . ?
C007 H007 0.9800 . ?
C007 C00A 1.493(4) . ?
C007 C00D 1.533(3) . ?
C008 C009 1.483(4) . ?
C008 C00I 1.386(4) . ?
C008 C00K 1.390(4) . ?
C009 C00D 1.482(3) . ?
C00A C00E 1.489(4) . ?
C00A C00F 1.334(4) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.392(4) . ?
C00B C00H 1.372(4) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.387(4) . ?
C00C C00G 1.384(4) . ?
C00D H00D 0.9800 . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00M 1.369(5) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.372(5) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.387(4) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.378(5) . ?
C00K H00K 0.9300 . ?
C00K C00S 1.369(5) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.382(5) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00O 1.370(5) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.356(5) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.378(6) . ?
C00P C00S 1.358(6) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00A 0.9600 . ?
C00T H00E 0.9600 . ?
C00T H00T 0.9600 . ?

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
C005 O003 C00T 115.5(3) . . ?
C00J C004 C006 119.6(2) . . ?
C00J C004 C00L 118.2(3) . . ?
C00L C004 C006 122.3(2) . . ?
O002 C005 O003 122.2(3) . . ?
O002 C005 C00F 126.7(3) . . ?
O003 C005 C00F 111.1(3) . . ?
C004 C006 H006 114.9 . . ?
C004 C006 C00D 118.5(2) . . ?
C007 C006 C004 121.9(2) . . ?
C007 C006 H006 114.9 . . ?
C007 C006 C00D 61.48(16) . . ?
C00D C006 H006 114.9 . . ?
C006 C007 H007 114.1 . . ?
C006 C007 C00A 123.3(2) . . ?
C006 C007 C00D 60.36(16) . . ?
C00A C007 H007 114.1 . . ?
C00A C007 C00D 120.4(2) . . ?
C00D C007 H007 114.1 . . ?
C00I C008 C009 122.9(2) . . ?
C00I C008 C00K 118.7(3) . . ?
C00K C008 C009 118.3(3) . . ?
O001 C009 C008 120.4(2) . . ?
O001 C009 C00D 120.5(2) . . ?
C00D C009 C008 119.1(2) . . ?
C00E C00A C007 118.3(2) . . ?
C00F C00A C007 121.6(2) . . ?
C00F C00A C00E 120.1(2) . . ?
C00E C00B H00B 119.7 . . ?
C00H C00B H00B 119.7 . . ?
C00H C00B C00E 120.7(3) . . ?
C00E C00C H00C 119.6 . . ?
C00G C00C H00C 119.6 . . ?
C00G C00C C00E 120.7(3) . . ?
C006 C00D C007 58.16(15) . . ?
C006 C00D H00D 116.6 . . ?
C007 C00D H00D 116.6 . . ?
C009 C00D C006 118.0(2) . . ?
C009 C00D C007 118.1(2) . . ?
C009 C00D H00D 116.6 . . ?
C00B C00E C00A 121.5(2) . . ?
C00C C00E C00A 120.3(2) . . ?
C00C C00E C00B 118.2(3) . . ?
C005 C00F H00F 118.0 . . ?
C00A C00F C005 124.0(2) . . ?
C00A C00F H00F 118.0 . . ?
C00C C00G H00G 120.0 . . ?
C00M C00G C00C 120.0(3) . . ?
C00M C00G H00G 120.0 . . ?
C00B C00H H00H 119.8 . . ?
C00M C00H C00B 120.4(3) . . ?
C00M C00H H00H 119.8 . . ?
C008 C00I H00I 120.0 . . ?
C008 C00I C00R 119.9(3) . . ?
C00R C00I H00I 120.0 . . ?
C004 C00J H00J 119.6 . . ?
C00Q C00J C004 120.7(3) . . ?
C00Q C00J H00J 119.6 . . ?
C008 C00K H00K 119.7 . . ?
C00S C00K C008 120.5(3) . . ?
C00S C00K H00K 119.7 . . ?
C004 C00L H00L 119.8 . . ?
C00N C00L C004 120.5(3) . . ?
C00N C00L H00L 119.8 . . ?
C00G C00M C00H 119.9(3) . . ?
C00G C00M H00M 120.0 . . ?
C00H C00M H00M 120.0 . . ?
C00L C00N H00N 119.8 . . ?
C00O C00N C00L 120.3(3) . . ?
C00O C00N H00N 119.8 . . ?
C00N C00O H00O 120.2 . . ?
C00Q C00O C00N 119.6(3) . . ?
C00Q C00O H00O 120.2 . . ?
C00R C00P H00P 119.9 . . ?
C00S C00P H00P 119.9 . . ?
C00S C00P C00R 120.1(3) . . ?
C00J C00Q H00Q 119.6 . . ?
C00O C00Q C00J 120.7(4) . . ?
C00O C00Q H00Q 119.6 . . ?
C00I C00R H00R 120.0 . . ?
C00P C00R C00I 120.0(4) . . ?
C00P C00R H00R 120.0 . . ?
C00K C00S H00S 119.7 . . ?
C00P C00S C00K 120.6(4) . . ?
C00P C00S H00S 119.7 . . ?
O003 C00T H00A 109.5 . . ?
O003 C00T H00E 109.5 . . ?
O003 C00T H00T 109.5 . . ?
H00A C00T H00E 109.5 . . ?
H00A C00T H00T 109.5 . . ?
H00E C00T H00T 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
O001 C009 C00D C006 -25.0(4) . . . . ?
O001 C009 C00D C007 41.8(4) . . . . ?
O002 C005 C00F C00A 24.9(5) . . . . ?
O003 C005 C00F C00A -156.1(3) . . . . ?
C004 C006 C007 C00A 143.7(2) . . . . ?
C004 C006 C007 C00D -107.5(2) . . . . ?
C004 C006 C00D C007 112.9(2) . . . . ?
C004 C006 C00D C009 -139.8(2) . . . . ?
C004 C00J C00Q C00O -0.9(5) . . . . ?
C004 C00L C00N C00O -0.6(5) . . . . ?
C006 C004 C00J C00Q -179.4(3) . . . . ?
C006 C004 C00L C00N -179.9(3) . . . . ?
C006 C007 C00A C00E -32.2(3) . . . . ?
C006 C007 C00A C00F 148.5(2) . . . . ?
C006 C007 C00D C009 -107.1(3) . . . . ?
C007 C006 C00D C009 107.3(3) . . . . ?
C007 C00A C00E C00B 141.4(3) . . . . ?
C007 C00A C00E C00C -39.1(3) . . . . ?
C007 C00A C00F C005 -0.6(4) . . . . ?
C008 C009 C00D C006 154.4(2) . . . . ?
C008 C009 C00D C007 -138.7(2) . . . . ?
C008 C00I C00R C00P 0.4(5) . . . . ?
C008 C00K C00S C00P 0.2(6) . . . . ?
C009 C008 C00I C00R -178.6(3) . . . . ?
C009 C008 C00K C00S 178.4(3) . . . . ?
C00A C007 C00D C006 113.5(2) . . . . ?
C00A C007 C00D C009 6.4(4) . . . . ?
C00B C00H C00M C00G 0.2(5) . . . . ?
C00C C00G C00M C00H 0.9(5) . . . . ?
C00D C006 C007 C00A -108.8(3) . . . . ?
C00D C007 C00A C00E -104.7(3) . . . . ?
C00D C007 C00A C00F 76.0(3) . . . . ?
C00E C00A C00F C005 -179.9(2) . . . . ?
C00E C00B C00H C00M -0.5(4) . . . . ?
C00E C00C C00G C00M -1.8(4) . . . . ?
C00F C00A C00E C00B -39.3(4) . . . . ?
C00F C00A C00E C00C 140.2(3) . . . . ?
C00G C00C C00E C00A -178.2(3) . . . . ?
C00G C00C C00E C00B 1.4(4) . . . . ?
C00H C00B C00E C00A 179.3(2) . . . . ?
C00H C00B C00E C00C -0.3(4) . . . . ?
C00I C008 C009 O001 -160.6(3) . . . . ?
C00I C008 C009 C00D 20.0(4) . . . . ?
C00I C008 C00K C00S -1.3(5) . . . . ?
C00J C004 C006 C007 151.0(3) . . . . ?
C00J C004 C006 C00D 78.6(3) . . . . ?
C00J C004 C00L C00N 0.1(4) . . . . ?
C00K C008 C009 O001 19.8(4) . . . . ?
C00K C008 C009 C00D -159.6(3) . . . . ?
C00K C008 C00I C00R 1.0(4) . . . . ?
C00L C004 C006 C007 -29.1(4) . . . . ?
C00L C004 C006 C00D -101.5(3) . . . . ?
C00L C004 C00J C00Q 0.7(5) . . . . ?
C00L C00N C00O C00Q 0.5(6) . . . . ?
C00N C00O C00Q C00J 0.3(6) . . . . ?
C00R C00P C00S C00K 1.2(6) . . . . ?
C00S C00P C00R C00I -1.5(6) . . . . ?
C00T O003 C005 O002 -0.4(5) . . . . ?
C00T O003 C005 C00F -179.4(3) . . . . ?

_olex2_submission_original_sample_id cis-cyclopropane
_olex2_submission_special_instructions 'No special instructions were received'
