# 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. 
# 
#######################################################################

data_jp03-phosphine
_database_code_depnum_ccdc_archive 'CCDC 2325678'
loop_
_audit_author_name
_audit_author_address
'Ramasastry Sripada'
;IISER Mohali
India
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_audit_creation_date             2024-01-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H22 O2'
_chemical_formula_sum            'C26 H22 O2'
_chemical_formula_weight         366.44
_chemical_absolute_configuration unk
_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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   10.3208(6)
_cell_length_b                   12.3275(7)
_cell_length_c                   16.0767(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2045.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4450
_cell_measurement_theta_min      3.5180
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_preparation       MeOH
_exptl_crystal_recrystallization_method MeOH
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5365
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.57
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  61.20   0.30   10.00    --   29.89  54.00 150.00  384
  2  ω    -60.00 -12.90   0.30   10.00    --   29.89  54.00 -90.00  157
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133723000
_diffrn_orient_matrix_UB_12      0.0546743000
_diffrn_orient_matrix_UB_13      -0.0109506000
_diffrn_orient_matrix_UB_21      -0.0510099000
_diffrn_orient_matrix_UB_22      0.0014268000
_diffrn_orient_matrix_UB_23      0.0295480000
_diffrn_orient_matrix_UB_31      0.0441073000
_diffrn_orient_matrix_UB_32      0.0180369000
_diffrn_orient_matrix_UB_33      0.0308006000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3146
_reflns_number_total             3599
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXH-1997  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(15)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.1146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.26890(12) 0.69187(13) 0.60026(10) 0.0731(4) Uani 1 1 d . . .
O002 O 0.87656(13) 0.57263(14) 0.57687(10) 0.0743(4) Uani 1 1 d . . .
C00A C 0.62843(18) 0.45778(16) 0.71181(13) 0.0555(5) Uani 1 1 d . . .
H00A H 0.6152(18) 0.4740(16) 0.7706(14) 0.059(5) Uiso 1 1 d . . .
C00B C 0.8051(2) 0.35413(16) 0.65524(13) 0.0584(5) Uani 1 1 d . . .
H00B H 0.897(2) 0.3382(18) 0.6314(14) 0.073(6) Uiso 1 1 d . . .
C00C C 0.7063(2) 0.28540(15) 0.65841(12) 0.0581(5) Uani 1 1 d . . .
C00D C 0.8344(2) 0.60245(18) 0.80334(14) 0.0631(5) Uani 1 1 d . . .
C00E C 0.77441(18) 0.46604(14) 0.68722(12) 0.0540(4) Uani 1 1 d . . .
C00F C 0.7086(2) 0.17060(17) 0.63040(13) 0.0658(5) Uani 1 1 d . . .
C00G C 0.8445(2) 0.7046(2) 0.76624(17) 0.0728(6) Uani 1 1 d . . .
H00G H 0.871(2) 0.710(2) 0.7075(18) 0.088(8) Uiso 1 1 d . . .
C00H C 0.8691(2) 0.4995(2) 0.75732(15) 0.0646(5) Uani 1 1 d . . .
H00C H 0.864(2) 0.4368(19) 0.7988(15) 0.073(6) Uiso 1 1 d . . .
H00D H 0.963(2) 0.5034(18) 0.7286(15) 0.081(7) Uiso 1 1 d . . .
C00I C 0.5879(2) 0.33885(18) 0.69490(17) 0.0686(6) Uani 1 1 d . . .
H00E H 0.511(3) 0.335(2) 0.6616(16) 0.084(7) Uiso 1 1 d . . .
H00F H 0.559(3) 0.302(2) 0.7461(19) 0.103(9) Uiso 1 1 d . . .
C00J C 0.1690(2) 0.6379(3) 0.6451(2) 0.0813(7) Uani 1 1 d . . .
H00H H 0.083(3) 0.671(2) 0.6344(18) 0.103(8) Uiso 1 1 d . . .
H00I H 0.162(3) 0.557(3) 0.624(2) 0.116(10) Uiso 1 1 d . . .
H00J H 0.180(3) 0.637(2) 0.706(2) 0.106(10) Uiso 1 1 d . . .
C00K C 0.5933(3) 0.1140(2) 0.61833(17) 0.0855(7) Uani 1 1 d . . .
H00K H 0.506(3) 0.156(2) 0.6231(18) 0.109(9) Uiso 1 1 d . . .
C00L C 0.8251(3) 0.1175(2) 0.61653(18) 0.0844(7) Uani 1 1 d . . .
H00L H 0.904(4) 0.159(3) 0.624(2) 0.134(12) Uiso 1 1 d . . .
C00M C 0.8145(3) 0.7981(2) 0.8097(2) 0.0865(7) Uani 1 1 d . . .
H00M H 0.822(3) 0.878(3) 0.784(2) 0.136(11) Uiso 1 1 d . . .
C00N C 0.5985(5) 0.0056(3) 0.5914(2) 0.1111(11) Uani 1 1 d . . .
H00N H 0.518(3) -0.026(3) 0.584(2) 0.122(11) Uiso 1 1 d . . .
C00O C 0.7916(3) 0.5990(3) 0.88474(16) 0.0913(8) Uani 1 1 d . . .
H00O H 0.775(3) 0.528(3) 0.912(2) 0.120(11) Uiso 1 1 d . . .
C00P C 0.7150(5) -0.0443(3) 0.5792(2) 0.1140(11) Uani 1 1 d . . .
H00P H 0.724(3) -0.125(3) 0.557(2) 0.138(11) Uiso 1 1 d . . .
C00Q C 0.7737(3) 0.7924(3) 0.8906(2) 0.1007(9) Uani 1 1 d . . .
H00Q H 0.744(3) 0.862(3) 0.921(2) 0.139(12) Uiso 1 1 d . . .
C00R C 0.8295(4) 0.0105(2) 0.5910(2) 0.1044(10) Uani 1 1 d . . .
H00R H 0.919(3) -0.025(3) 0.579(2) 0.118(10) Uiso 1 1 d . . .
C00S C 0.7625(4) 0.6946(3) 0.9272(2) 0.1180(12) Uani 1 1 d . . .
H00S H 0.734(4) 0.682(3) 0.979(3) 0.146(13) Uiso 1 1 d . . .
C003 C 0.56143(16) 0.53999(14) 0.65725(11) 0.0472(4) Uani 1 1 d . . .
C004 C 0.43166(17) 0.57095(15) 0.65851(12) 0.0521(4) Uani 1 1 d . . .
H004 H 0.367(2) 0.5382(17) 0.6973(14) 0.068(6) Uiso 1 1 d . . .
C005 C 0.64693(16) 0.58784(15) 0.60147(12) 0.0509(4) Uani 1 1 d . . .
C006 C 0.60528(19) 0.66683(16) 0.54534(13) 0.0587(5) Uani 1 1 d . . .
H006 H 0.664(2) 0.6985(18) 0.5072(14) 0.070(6) Uiso 1 1 d . . .
C007 C 0.77830(17) 0.54752(15) 0.61468(12) 0.0554(4) Uani 1 1 d . . .
C008 C 0.39149(17) 0.65137(16) 0.60393(12) 0.0548(4) Uani 1 1 d . . .
C009 C 0.47820(19) 0.69965(17) 0.54741(13) 0.0601(5) Uani 1 1 d . . .
H009 H 0.445(2) 0.758(2) 0.5095(16) 0.079(7) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00J 1.423(3) . ?
O001 C008 1.361(2) . ?
O002 C007 1.222(2) . ?
C00A H00A 0.98(2) . ?
C00A C00E 1.561(3) . ?
C00A C00I 1.549(3) . ?
C00A C003 1.508(3) . ?
C00B H00B 1.04(2) . ?
C00B C00C 1.326(3) . ?
C00B C00E 1.506(3) . ?
C00C C00F 1.485(3) . ?
C00C C00I 1.507(3) . ?
C00D C00G 1.398(3) . ?
C00D C00H 1.512(3) . ?
C00D C00O 1.382(4) . ?
C00E C00H 1.548(3) . ?
C00E C007 1.540(3) . ?
C00F C00K 1.393(3) . ?
C00F C00L 1.387(3) . ?
C00G H00G 0.99(3) . ?
C00G C00M 1.383(4) . ?
C00H H00C 1.02(2) . ?
C00H H00D 1.07(3) . ?
C00I H00E 0.96(3) . ?
C00I H00F 0.98(3) . ?
C00J H00H 0.99(3) . ?
C00J H00I 1.06(3) . ?
C00J H00J 0.98(3) . ?
C00K H00K 1.04(3) . ?
C00K C00N 1.405(4) . ?
C00L H00L 0.97(4) . ?
C00L C00R 1.383(4) . ?
C00M H00M 1.08(4) . ?
C00M C00Q 1.368(4) . ?
C00N H00N 0.92(3) . ?
C00N C00P 1.366(5) . ?
C00O H00O 0.99(3) . ?
C00O C00S 1.394(4) . ?
C00P H00P 1.06(4) . ?
C00P C00R 1.374(5) . ?
C00Q H00Q 1.04(3) . ?
C00Q C00S 1.346(5) . ?
C00R H00R 1.04(3) . ?
C00S H00S 0.89(4) . ?
C003 C004 1.393(3) . ?
C003 C005 1.390(2) . ?
C004 H004 1.00(2) . ?
C004 C008 1.387(3) . ?
C005 C006 1.395(3) . ?
C005 C007 1.460(3) . ?
C006 H006 0.94(2) . ?
C006 C009 1.373(3) . ?
C008 C009 1.407(3) . ?
C009 H009 1.01(3) . ?

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
C008 O001 C00J 118.69(18) . . ?
C00E C00A H00A 111.5(12) . . ?
C00I C00A H00A 109.0(12) . . ?
C00I C00A C00E 106.13(16) . . ?
C003 C00A H00A 111.2(12) . . ?
C003 C00A C00E 104.56(15) . . ?
C003 C00A C00I 114.23(17) . . ?
C00C C00B H00B 126.4(13) . . ?
C00C C00B C00E 114.24(18) . . ?
C00E C00B H00B 119.3(13) . . ?
C00B C00C C00F 125.79(19) . . ?
C00B C00C C00I 111.02(17) . . ?
C00F C00C C00I 123.19(18) . . ?
C00G C00D C00H 122.0(2) . . ?
C00O C00D C00G 117.1(2) . . ?
C00O C00D C00H 120.9(2) . . ?
C00B C00E C00A 103.27(15) . . ?
C00B C00E C00H 111.09(16) . . ?
C00B C00E C007 109.49(15) . . ?
C00H C00E C00A 116.26(18) . . ?
C007 C00E C00A 105.05(15) . . ?
C007 C00E C00H 111.18(16) . . ?
C00K C00F C00C 120.4(2) . . ?
C00L C00F C00C 120.8(2) . . ?
C00L C00F C00K 118.8(2) . . ?
C00D C00G H00G 119.2(16) . . ?
C00M C00G C00D 121.2(3) . . ?
C00M C00G H00G 119.5(16) . . ?
C00D C00H C00E 115.47(17) . . ?
C00D C00H H00C 107.6(13) . . ?
C00D C00H H00D 112.7(12) . . ?
C00E C00H H00C 104.0(13) . . ?
C00E C00H H00D 105.5(13) . . ?
H00C C00H H00D 111.1(17) . . ?
C00A C00I H00E 111.9(15) . . ?
C00A C00I H00F 111.6(16) . . ?
C00C C00I C00A 105.28(17) . . ?
C00C C00I H00E 115.6(15) . . ?
C00C C00I H00F 111.8(16) . . ?
H00E C00I H00F 101(2) . . ?
O001 C00J H00H 111.5(17) . . ?
O001 C00J H00I 108.9(18) . . ?
O001 C00J H00J 115.1(18) . . ?
H00H C00J H00I 106(2) . . ?
H00H C00J H00J 107(2) . . ?
H00I C00J H00J 108(3) . . ?
C00F C00K H00K 118.7(16) . . ?
C00F C00K C00N 119.1(3) . . ?
C00N C00K H00K 121.8(17) . . ?
C00F C00L H00L 117(2) . . ?
C00R C00L C00F 121.7(3) . . ?
C00R C00L H00L 121(2) . . ?
C00G C00M H00M 123(2) . . ?
C00Q C00M C00G 120.4(3) . . ?
C00Q C00M H00M 116.2(19) . . ?
C00K C00N H00N 114(2) . . ?
C00P C00N C00K 120.4(3) . . ?
C00P C00N H00N 126(2) . . ?
C00D C00O H00O 119.5(19) . . ?
C00D C00O C00S 120.4(3) . . ?
C00S C00O H00O 120.0(19) . . ?
C00N C00P H00P 123(2) . . ?
C00N C00P C00R 121.1(3) . . ?
C00R C00P H00P 116(2) . . ?
C00M C00Q H00Q 120(2) . . ?
C00S C00Q C00M 119.2(3) . . ?
C00S C00Q H00Q 121(2) . . ?
C00L C00R H00R 119.1(18) . . ?
C00P C00R C00L 118.9(3) . . ?
C00P C00R H00R 122.0(17) . . ?
C00O C00S H00S 113(3) . . ?
C00Q C00S C00O 121.7(3) . . ?
C00Q C00S H00S 126(3) . . ?
C004 C003 C00A 128.06(16) . . ?
C005 C003 C00A 111.68(15) . . ?
C005 C003 C004 120.25(17) . . ?
C003 C004 H004 122.6(12) . . ?
C008 C004 C003 118.29(17) . . ?
C008 C004 H004 119.1(12) . . ?
C003 C005 C006 121.19(17) . . ?
C003 C005 C007 110.57(16) . . ?
C006 C005 C007 128.17(16) . . ?
C005 C006 H006 120.8(14) . . ?
C009 C006 C005 118.96(18) . . ?
C009 C006 H006 120.2(13) . . ?
O002 C007 C00E 124.31(17) . . ?
O002 C007 C005 127.74(18) . . ?
C005 C007 C00E 107.95(15) . . ?
O001 C008 C004 124.55(17) . . ?
O001 C008 C009 114.07(17) . . ?
C004 C008 C009 121.37(17) . . ?
C006 C009 C008 119.90(18) . . ?
C006 C009 H009 121.5(14) . . ?
C008 C009 H009 118.6(14) . . ?

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 C008 C009 C006 179.38(19) . . . . ?
C00A C00E C00H C00D -52.9(3) . . . . ?
C00A C00E C007 O002 -177.65(19) . . . . ?
C00A C00E C007 C005 2.98(19) . . . . ?
C00A C003 C004 C008 177.97(18) . . . . ?
C00A C003 C005 C006 -179.65(17) . . . . ?
C00A C003 C005 C007 -2.5(2) . . . . ?
C00B C00C C00F C00K -164.8(2) . . . . ?
C00B C00C C00F C00L 15.8(3) . . . . ?
C00B C00C C00I C00A 2.0(2) . . . . ?
C00B C00E C00H C00D -170.60(19) . . . . ?
C00B C00E C007 O002 -67.3(2) . . . . ?
C00B C00E C007 C005 113.30(17) . . . . ?
C00C C00B C00E C00A -1.0(2) . . . . ?
C00C C00B C00E C00H 124.3(2) . . . . ?
C00C C00B C00E C007 -112.49(19) . . . . ?
C00C C00F C00K C00N 179.7(2) . . . . ?
C00C C00F C00L C00R 179.6(3) . . . . ?
C00D C00G C00M C00Q -0.1(4) . . . . ?
C00D C00O C00S C00Q 0.7(6) . . . . ?
C00E C00A C00I C00C -2.5(2) . . . . ?
C00E C00A C003 C004 -174.85(18) . . . . ?
C00E C00A C003 C005 4.2(2) . . . . ?
C00E C00B C00C C00F 179.40(18) . . . . ?
C00E C00B C00C C00I -0.7(3) . . . . ?
C00F C00C C00I C00A -178.01(18) . . . . ?
C00F C00K C00N C00P 1.5(5) . . . . ?
C00F C00L C00R C00P 0.0(5) . . . . ?
C00G C00D C00H C00E -70.8(3) . . . . ?
C00G C00D C00O C00S -1.1(4) . . . . ?
C00G C00M C00Q C00S -0.3(5) . . . . ?
C00H C00D C00G C00M -178.8(2) . . . . ?
C00H C00D C00O C00S 178.6(3) . . . . ?
C00H C00E C007 O002 55.8(2) . . . . ?
C00H C00E C007 C005 -123.57(18) . . . . ?
C00I C00A C00E C00B 2.2(2) . . . . ?
C00I C00A C00E C00H -119.8(2) . . . . ?
C00I C00A C00E C007 116.89(17) . . . . ?
C00I C00A C003 C004 69.6(3) . . . . ?
C00I C00A C003 C005 -111.33(19) . . . . ?
C00I C00C C00F C00K 15.3(3) . . . . ?
C00I C00C C00F C00L -164.1(2) . . . . ?
C00J O001 C008 C004 -10.7(3) . . . . ?
C00J O001 C008 C009 170.3(2) . . . . ?
C00K C00F C00L C00R 0.1(4) . . . . ?
C00K C00N C00P C00R -1.4(6) . . . . ?
C00L C00F C00K C00N -0.9(4) . . . . ?
C00M C00Q C00S C00O 0.0(6) . . . . ?
C00N C00P C00R C00L 0.7(5) . . . . ?
C00O C00D C00G C00M 0.8(4) . . . . ?
C00O C00D C00H C00E 109.5(3) . . . . ?
C003 C00A C00E C00B -118.93(16) . . . . ?
C003 C00A C00E C00H 119.15(18) . . . . ?
C003 C00A C00E C007 -4.20(19) . . . . ?
C003 C00A C00I C00C 112.10(19) . . . . ?
C003 C004 C008 O001 -177.82(18) . . . . ?
C003 C004 C008 C009 1.1(3) . . . . ?
C003 C005 C006 C009 2.0(3) . . . . ?
C003 C005 C007 O002 -179.79(19) . . . . ?
C003 C005 C007 C00E -0.4(2) . . . . ?
C004 C003 C005 C006 -0.5(3) . . . . ?
C004 C003 C005 C007 176.70(17) . . . . ?
C004 C008 C009 C006 0.3(3) . . . . ?
C005 C003 C004 C008 -1.0(3) . . . . ?
C005 C006 C009 C008 -1.9(3) . . . . ?
C006 C005 C007 O002 -2.9(3) . . . . ?
C006 C005 C007 C00E 176.49(18) . . . . ?
C007 C00E C00H C00D 67.2(3) . . . . ?
C007 C005 C006 C009 -174.7(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.824
####################################################################### 
# 
# 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_exp_639
_database_code_depnum_ccdc_archive 'CCDC 2327817'
loop_
_audit_author_name
_audit_author_address
'Ramasastry Sripada'
;IISER Mohali
India
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_audit_creation_date             2024-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H20 O4'
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.42
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.5179(4)
_cell_length_b                   10.2457(5)
_cell_length_c                   23.2567(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.088(4)
_cell_angle_gamma                90.00
_cell_volume                     2026.71(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5430
_cell_measurement_theta_min      2.6600
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31399
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.80
_diffrn_reflns_theta_min         2.65
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   25.00    --   29.89  54.00 -30.00  624
  2  ω    -69.00 118.20   0.30   25.00    --   29.89  54.00-150.00  624
  3  ω    -69.00 118.20   0.30   25.00    --   29.89  54.00  30.00  624
  4  ω    -34.00  24.20   0.30   25.00    --   29.89  54.00 -30.00  194
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0085450000
_diffrn_orient_matrix_UB_12      0.0011600000
_diffrn_orient_matrix_UB_13      -0.0301730000
_diffrn_orient_matrix_UB_21      -0.0814461000
_diffrn_orient_matrix_UB_22      0.0133885000
_diffrn_orient_matrix_UB_23      -0.0045670000
_diffrn_orient_matrix_UB_31      0.0159750000
_diffrn_orient_matrix_UB_32      0.0678586000
_diffrn_orient_matrix_UB_33      0.0014295000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4306
_reflns_number_total             7201
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXH-1997  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0993P)²+0.2363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.2108
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00F) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C00T) \\sim Ueq,
Uanis(C00U) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C00M) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
3.a Ternary CH refined with riding coordinates:
 C005(H005), C007(H007)
3.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00G(H00C,H00D)
3.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.09112(12) 0.85537(10) 0.72151(4) 0.0458(3) Uani 1 1 d . . .
O002 O 0.32555(13) 0.85906(11) 0.76758(5) 0.0508(3) Uani 1 1 d . . .
O003 O 0.07611(14) 0.77536(13) 0.59813(5) 0.0563(3) Uani 1 1 d . . .
O004 O 0.21933(16) 1.04482(12) 0.73224(6) 0.0653(3) Uani 1 1 d . . .
C005 C 0.12908(16) 0.71911(14) 0.73228(6) 0.0403(3) Uani 1 1 d . . .
H005 H 0.0391 0.6729 0.7472 0.048 Uiso 1 1 calc R . .
C006 C 0.19049(16) 0.64692(14) 0.67875(6) 0.0400(3) Uani 1 1 d . . .
C007 C 0.36663(16) 0.61823(14) 0.69481(6) 0.0421(3) Uani 1 1 d . . .
H007 H 0.3928 0.5297 0.6826 0.051 Uiso 1 1 calc R . .
C008 C 0.19183(18) 0.74288(15) 0.62771(6) 0.0428(3) Uani 1 1 d . . .
C009 C 0.35448(18) 0.78668(15) 0.62234(6) 0.0438(3) Uani 1 1 d . . .
C00A C 0.26563(17) 0.72702(15) 0.77844(6) 0.0434(3) Uani 1 1 d . . .
C00B C 0.45460(17) 0.71683(15) 0.66029(6) 0.0445(3) Uani 1 1 d . . .
C00C C 0.22052(18) 0.71814(16) 0.84065(6) 0.0476(3) Uani 1 1 d . . .
C00D C 0.08828(18) 0.52636(15) 0.66404(7) 0.0482(3) Uani 1 1 d . . .
H00A H 0.0701 0.4798 0.6994 0.058 Uiso 1 1 calc R . .
H00B H -0.0130 0.5554 0.6477 0.058 Uiso 1 1 calc R . .
C00E C 0.21393(18) 0.93006(16) 0.73977(6) 0.0481(3) Uani 1 1 d . . .
C00F C 0.15926(19) 0.43318(16) 0.62230(7) 0.0502(4) Uani 1 1 d U . .
C00G C 0.38733(18) 0.62845(16) 0.76069(6) 0.0476(3) Uani 1 1 d . . .
H00C H 0.3698 0.5444 0.7784 0.057 Uiso 1 1 calc R . .
H00D H 0.4926 0.6580 0.7722 0.057 Uiso 1 1 calc R . .
C00H C 0.4113(2) 0.88186(17) 0.58579(7) 0.0539(4) Uani 1 1 d . . .
H00H H 0.3432 0.9286 0.5609 0.065 Uiso 1 1 calc R . .
C00I C 0.5709(2) 0.90469(19) 0.58764(8) 0.0624(5) Uani 1 1 d . . .
H00I H 0.6112 0.9687 0.5642 0.075 Uiso 1 1 calc R . .
C00J C 0.6161(2) 0.73921(18) 0.66119(8) 0.0574(4) Uani 1 1 d . . .
H00J H 0.6847 0.6926 0.6860 0.069 Uiso 1 1 calc R . .
C00K C 0.1177(2) 0.6216(2) 0.85670(7) 0.0597(4) Uani 1 1 d . . .
H00K H 0.0752 0.5641 0.8291 0.072 Uiso 1 1 calc R . .
C00L C 0.6723(2) 0.8325(2) 0.62437(9) 0.0646(5) Uani 1 1 d . . .
H00L H 0.7800 0.8473 0.6242 0.077 Uiso 1 1 calc R . .
C00M C 0.2318(2) 0.31943(18) 0.64261(9) 0.0640(5) Uani 1 1 d U . .
H00M H 0.2317 0.2996 0.6816 0.077 Uiso 1 1 calc R . .
C00N C 0.0775(2) 0.6100(2) 0.91359(8) 0.0719(6) Uani 1 1 d . . .
H00N H 0.0073 0.5456 0.9237 0.086 Uiso 1 1 calc R . .
C00O C 0.2846(3) 0.8015(2) 0.88235(8) 0.0699(5) Uani 1 1 d . . .
H00O H 0.3544 0.8666 0.8725 0.084 Uiso 1 1 calc R . .
C00P C 0.1563(3) 0.4587(2) 0.56368(8) 0.0678(5) Uani 1 1 d U . .
H00P H 0.1062 0.5331 0.5489 0.081 Uiso 1 1 calc R . .
C00Q C 0.1405(3) 0.6925(3) 0.95450(8) 0.0825(7) Uani 1 1 d . . .
H00Q H 0.1135 0.6844 0.9926 0.099 Uiso 1 1 calc R . .
C00R C 0.3040(3) 0.2353(2) 0.60597(11) 0.0799(6) Uani 1 1 d U . .
H00R H 0.3531 0.1603 0.6205 0.096 Uiso 1 1 calc R . .
C00S C 0.2440(3) 0.7876(3) 0.93936(9) 0.0898(8) Uani 1 1 d . . .
H00S H 0.2875 0.8434 0.9674 0.108 Uiso 1 1 calc R . .
C00T C 0.2287(3) 0.3724(3) 0.52678(9) 0.0868(7) Uani 1 1 d U . .
H00T H 0.2266 0.3893 0.4875 0.104 Uiso 1 1 calc R . .
C00U C 0.3035(3) 0.2619(3) 0.54863(12) 0.0862(7) Uani 1 1 d U . .
H00U H 0.3536 0.2057 0.5241 0.103 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
O001 C005 1.4518(17) . ?
O001 C00E 1.3463(19) . ?
O002 C00A 1.4726(18) . ?
O002 C00E 1.3361(19) . ?
O003 C008 1.2175(18) . ?
O004 C00E 1.190(2) . ?
C005 H005 0.9800 . ?
C005 C006 1.5623(18) . ?
C005 C00A 1.542(2) . ?
C006 C007 1.555(2) . ?
C006 C008 1.542(2) . ?
C006 C00D 1.539(2) . ?
C007 H007 0.9800 . ?
C007 C00B 1.514(2) . ?
C007 C00G 1.536(2) . ?
C008 C009 1.468(2) . ?
C009 C00B 1.392(2) . ?
C009 C00H 1.397(2) . ?
C00A C00C 1.519(2) . ?
C00A C00G 1.520(2) . ?
C00B C00J 1.394(2) . ?
C00C C00K 1.385(3) . ?
C00C C00O 1.382(2) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D C00F 1.511(2) . ?
C00F C00M 1.390(3) . ?
C00F C00P 1.387(2) . ?
C00G H00C 0.9700 . ?
C00G H00D 0.9700 . ?
C00H H00H 0.9300 . ?
C00H C00I 1.377(2) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.394(3) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.386(3) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.390(2) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00R 1.379(3) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.361(3) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.396(3) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.399(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.373(4) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.361(4) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.382(4) . ?
C00U H00U 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
C00E O001 C005 109.28(11) . . ?
C00E O002 C00A 109.82(12) . . ?
O001 C005 H005 110.8 . . ?
O001 C005 C006 113.50(11) . . ?
O001 C005 C00A 102.84(11) . . ?
C006 C005 H005 110.8 . . ?
C00A C005 H005 110.8 . . ?
C00A C005 C006 107.90(11) . . ?
C007 C006 C005 104.97(11) . . ?
C008 C006 C005 109.17(11) . . ?
C008 C006 C007 104.98(11) . . ?
C00D C006 C005 110.34(11) . . ?
C00D C006 C007 115.38(12) . . ?
C00D C006 C008 111.60(12) . . ?
C006 C007 H007 109.7 . . ?
C00B C007 C006 104.20(11) . . ?
C00B C007 H007 109.7 . . ?
C00B C007 C00G 116.73(13) . . ?
C00G C007 C006 106.50(11) . . ?
C00G C007 H007 109.7 . . ?
O003 C008 C006 124.74(14) . . ?
O003 C008 C009 127.40(14) . . ?
C009 C008 C006 107.85(12) . . ?
C00B C009 C008 109.74(13) . . ?
C00B C009 C00H 121.61(15) . . ?
C00H C009 C008 128.65(15) . . ?
O002 C00A C005 100.62(11) . . ?
O002 C00A C00C 109.03(12) . . ?
O002 C00A C00G 108.42(12) . . ?
C00C C00A C005 116.09(12) . . ?
C00C C00A C00G 115.47(12) . . ?
C00G C00A C005 106.01(11) . . ?
C009 C00B C007 112.06(13) . . ?
C009 C00B C00J 119.70(14) . . ?
C00J C00B C007 128.19(15) . . ?
C00K C00C C00A 119.68(14) . . ?
C00O C00C C00A 121.35(16) . . ?
C00O C00C C00K 118.92(16) . . ?
C006 C00D H00A 108.7 . . ?
C006 C00D H00B 108.7 . . ?
H00A C00D H00B 107.6 . . ?
C00F C00D C006 114.13(12) . . ?
C00F C00D H00A 108.7 . . ?
C00F C00D H00B 108.7 . . ?
O002 C00E O001 111.33(14) . . ?
O004 C00E O001 123.41(15) . . ?
O004 C00E O002 125.25(16) . . ?
C00M C00F C00D 119.83(15) . . ?
C00P C00F C00D 121.71(16) . . ?
C00P C00F C00M 118.46(16) . . ?
C007 C00G H00C 110.6 . . ?
C007 C00G H00D 110.6 . . ?
C00A C00G C007 105.84(12) . . ?
C00A C00G H00C 110.6 . . ?
C00A C00G H00D 110.6 . . ?
H00C C00G H00D 108.7 . . ?
C009 C00H H00H 120.9 . . ?
C00I C00H C009 118.24(17) . . ?
C00I C00H H00H 120.9 . . ?
C00H C00I H00I 119.8 . . ?
C00H C00I C00L 120.45(16) . . ?
C00L C00I H00I 119.8 . . ?
C00B C00J H00J 120.7 . . ?
C00L C00J C00B 118.53(17) . . ?
C00L C00J H00J 120.7 . . ?
C00C C00K H00K 119.7 . . ?
C00C C00K C00N 120.64(19) . . ?
C00N C00K H00K 119.7 . . ?
C00I C00L H00L 119.3 . . ?
C00J C00L C00I 121.42(16) . . ?
C00J C00L H00L 119.3 . . ?
C00F C00M H00M 119.4 . . ?
C00R C00M C00F 121.2(2) . . ?
C00R C00M H00M 119.4 . . ?
C00K C00N H00N 119.9 . . ?
C00Q C00N C00K 120.3(2) . . ?
C00Q C00N H00N 119.9 . . ?
C00C C00O H00O 120.2 . . ?
C00C C00O C00S 119.6(2) . . ?
C00S C00O H00O 120.2 . . ?
C00F C00P H00P 120.1 . . ?
C00F C00P C00T 119.9(2) . . ?
C00T C00P H00P 120.1 . . ?
C00N C00Q H00Q 120.1 . . ?
C00N C00Q C00S 119.71(18) . . ?
C00S C00Q H00Q 120.1 . . ?
C00M C00R H00R 119.9 . . ?
C00U C00R C00M 120.2(2) . . ?
C00U C00R H00R 119.9 . . ?
C00O C00S H00S 119.6 . . ?
C00Q C00S C00O 120.8(2) . . ?
C00Q C00S H00S 119.6 . . ?
C00P C00T H00T 119.9 . . ?
C00U C00T C00P 120.1(2) . . ?
C00U C00T H00T 119.9 . . ?
C00R C00U C00T 120.1(2) . . ?
C00R C00U H00U 120.0 . . ?
C00T C00U H00U 120.0 . . ?

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 C005 C006 C007 111.41(13) . . . . ?
O001 C005 C006 C008 -0.69(16) . . . . ?
O001 C005 C006 C00D -123.67(13) . . . . ?
O001 C005 C00A O002 -23.63(12) . . . . ?
O001 C005 C00A C00C 93.84(14) . . . . ?
O001 C005 C00A C00G -136.47(12) . . . . ?
O002 C00A C00C C00K 159.75(14) . . . . ?
O002 C00A C00C C00O -22.7(2) . . . . ?
O002 C00A C00G C007 -79.11(14) . . . . ?
O003 C008 C009 C00B -173.82(15) . . . . ?
O003 C008 C009 C00H 5.6(3) . . . . ?
C005 O001 C00E O002 -6.69(15) . . . . ?
C005 O001 C00E O004 174.09(15) . . . . ?
C005 C006 C007 C00B -104.84(12) . . . . ?
C005 C006 C007 C00G 19.15(15) . . . . ?
C005 C006 C008 O003 -77.96(18) . . . . ?
C005 C006 C008 C009 101.57(13) . . . . ?
C005 C006 C00D C00F -166.44(13) . . . . ?
C005 C00A C00C C00K 47.0(2) . . . . ?
C005 C00A C00C C00O -135.44(17) . . . . ?
C005 C00A C00G C007 28.20(15) . . . . ?
C006 C005 C00A O002 96.60(12) . . . . ?
C006 C005 C00A C00C -145.93(13) . . . . ?
C006 C005 C00A C00G -16.24(15) . . . . ?
C006 C007 C00B C009 -6.81(16) . . . . ?
C006 C007 C00B C00J 175.82(15) . . . . ?
C006 C007 C00G C00A -29.69(16) . . . . ?
C006 C008 C009 C00B 6.67(16) . . . . ?
C006 C008 C009 C00H -173.89(14) . . . . ?
C006 C00D C00F C00M 101.53(18) . . . . ?
C006 C00D C00F C00P -77.5(2) . . . . ?
C007 C006 C008 O003 169.95(14) . . . . ?
C007 C006 C008 C009 -10.52(15) . . . . ?
C007 C006 C00D C00F -47.70(17) . . . . ?
C007 C00B C00J C00L 177.99(16) . . . . ?
C008 C006 C007 C00B 10.21(14) . . . . ?
C008 C006 C007 C00G 134.20(12) . . . . ?
C008 C006 C00D C00F 72.00(17) . . . . ?
C008 C009 C00B C007 0.21(17) . . . . ?
C008 C009 C00B C00J 177.83(14) . . . . ?
C008 C009 C00H C00I -178.73(16) . . . . ?
C009 C00B C00J C00L 0.8(3) . . . . ?
C009 C00H C00I C00L 1.2(3) . . . . ?
C00A O002 C00E O001 -10.35(16) . . . . ?
C00A O002 C00E O004 168.86(15) . . . . ?
C00A C005 C006 C007 -1.86(15) . . . . ?
C00A C005 C006 C008 -113.96(13) . . . . ?
C00A C005 C006 C00D 123.05(13) . . . . ?
C00A C00C C00K C00N 178.61(15) . . . . ?
C00A C00C C00O C00S -177.97(18) . . . . ?
C00B C007 C00G C00A 86.14(15) . . . . ?
C00B C009 C00H C00I 0.7(2) . . . . ?
C00B C00J C00L C00I 1.0(3) . . . . ?
C00C C00A C00G C007 158.25(13) . . . . ?
C00C C00K C00N C00Q -0.9(3) . . . . ?
C00C C00O C00S C00Q -0.3(3) . . . . ?
C00D C006 C007 C00B 133.49(12) . . . . ?
C00D C006 C007 C00G -102.53(14) . . . . ?
C00D C006 C008 O003 44.27(19) . . . . ?
C00D C006 C008 C009 -136.20(12) . . . . ?
C00D C00F C00M C00R -177.02(18) . . . . ?
C00D C00F C00P C00T 177.51(18) . . . . ?
C00E O001 C005 C006 -96.70(13) . . . . ?
C00E O001 C005 C00A 19.59(13) . . . . ?
C00E O002 C00A C005 21.33(14) . . . . ?
C00E O002 C00A C00C -101.21(13) . . . . ?
C00E O002 C00A C00G 132.32(12) . . . . ?
C00F C00M C00R C00U -0.8(3) . . . . ?
C00F C00P C00T C00U -0.1(3) . . . . ?
C00G C007 C00B C009 -123.91(14) . . . . ?
C00G C007 C00B C00J 58.7(2) . . . . ?
C00G C00A C00C C00K -77.94(19) . . . . ?
C00G C00A C00C C00O 99.57(19) . . . . ?
C00H C009 C00B C007 -179.28(13) . . . . ?
C00H C009 C00B C00J -1.7(2) . . . . ?
C00H C00I C00L C00J -2.1(3) . . . . ?
C00K C00C C00O C00S -0.4(3) . . . . ?
C00K C00N C00Q C00S 0.1(3) . . . . ?
C00M C00F C00P C00T -1.6(3) . . . . ?
C00M C00R C00U C00T -0.9(4) . . . . ?
C00N C00Q C00S C00O 0.5(4) . . . . ?
C00O C00C C00K C00N 1.0(3) . . . . ?
C00P C00F C00M C00R 2.1(3) . . . . ?
C00P C00T C00U C00R 1.4(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.786
_oxdiff_exptl_absorpt_empirical_full_min 0.530
