# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_pd_4_72_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2160747'
loop_
_audit_author_name
_audit_author_address
'Pritha Das'
;Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 O3'
_chemical_formula_sum            'C30 H28 O3'
_chemical_formula_weight         436.52
_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 0.0181 0.0091 '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 0.0492 0.0322 '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                   9.7371(9)
_cell_length_b                   10.1536(10)
_cell_length_c                   12.7652(12)
_cell_angle_alpha                102.012(3)
_cell_angle_beta                 94.177(2)
_cell_angle_gamma                110.290(2)
_cell_volume                     1143.27(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      64.93
_cell_measurement_theta_min      3.59
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             464
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/hexane'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28980
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        64.966
_diffrn_reflns_theta_max         64.966
_diffrn_reflns_theta_min         3.585
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3635
_reflns_number_total             3779
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.045
_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)+(0.1272P)²+0.5761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.1918
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C14(H14), C11(H11), C5(H5), C23(H23), C21(H21), C25(H25),
 C2(H2), C1(H1), C20(H20), C22(H22), C19(H19), C3(H3), C28(H28), C26(H26),
 C29(H29), C6(H6)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C30(H30A,H30B,H30C)
;
_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
O2 O 1.10686(15) 0.27188(17) 0.84892(11) 0.0352(4) Uani 1 1 d . . . . .
O1 O 0.49292(15) -0.00266(15) 0.63268(11) 0.0349(4) Uani 1 1 d . . . . .
O3 O 0.55985(19) 0.86373(17) 0.92500(13) 0.0463(4) Uani 1 1 d . . . . .
C13 C 0.9751(2) 0.2859(2) 0.81911(15) 0.0270(4) Uani 1 1 d . . . . .
C10 C 0.7035(2) 0.2998(2) 0.73979(14) 0.0245(4) Uani 1 1 d . . . . .
C15 C 0.7990(2) 0.2710(2) 0.67007(15) 0.0278(4) Uani 1 1 d . . . . .
H15 H 0.771891 0.255531 0.594221 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8847(2) 0.3193(2) 0.89096(14) 0.0280(4) Uani 1 1 d . . . . .
H12 H 0.913342 0.337070 0.966883 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9328(2) 0.2644(2) 0.70884(15) 0.0297(5) Uani 1 1 d . . . . .
H14 H 0.995957 0.245059 0.659446 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3678(2) 0.2764(2) 0.53533(14) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.7518(2) 0.3264(2) 0.85058(15) 0.0291(5) Uani 1 1 d . . . . .
H11 H 0.691196 0.350321 0.900437 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1893(2) -0.0532(2) 0.78622(15) 0.0319(5) Uani 1 1 d . . . . .
H5 H 0.189786 0.042646 0.803845 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3288(2) 0.3978(2) 0.54921(14) 0.0288(4) Uani 1 1 d . . . . .
H23 H 0.399510 0.489924 0.587486 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5532(2) 0.4559(2) 0.76297(14) 0.0283(5) Uani 1 1 d . . . . .
C17 C 0.5210(2) 0.2861(2) 0.57868(14) 0.0259(4) Uani 1 1 d . . . . .
H17A H 0.595574 0.368812 0.559610 0.031 Uiso 1 1 calc R U . . .
H17B H 0.535011 0.196784 0.541756 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0829(2) 0.2523(2) 0.45225(15) 0.0328(5) Uani 1 1 d . . . . .
H21 H -0.013939 0.243972 0.424865 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6582(2) 0.5812(2) 0.74858(15) 0.0313(5) Uani 1 1 d . . . . .
H25 H 0.729708 0.572483 0.703534 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4288(2) 0.1858(2) 0.73725(15) 0.0281(5) Uani 1 1 d . . . . .
H8A H 0.445315 0.206564 0.817407 0.034 Uiso 1 1 calc R U . . .
H8B H 0.332794 0.193454 0.715190 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4140(2) 0.0316(2) 0.69312(14) 0.0288(5) Uani 1 1 d . . . . .
C9 C 0.5515(2) 0.3055(2) 0.70384(14) 0.0263(4) Uani 1 1 d . . . . .
C4 C 0.2957(2) -0.0843(2) 0.72904(14) 0.0290(5) Uani 1 1 d . . . . .
C2 C 0.1880(2) -0.3325(2) 0.73674(17) 0.0355(5) Uani 1 1 d . . . . .
H2 H 0.188526 -0.427972 0.719930 0.043 Uiso 1 1 calc R U . . .
C1 C 0.0815(2) -0.3043(2) 0.79284(16) 0.0349(5) Uani 1 1 d . . . . .
H1 H 0.008689 -0.379392 0.814509 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1203(2) 0.1308(2) 0.43692(16) 0.0347(5) Uani 1 1 d . . . . .
H20 H 0.049352 0.039052 0.398189 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1874(2) 0.3860(2) 0.50777(15) 0.0313(5) Uani 1 1 d . . . . .
H22 H 0.162638 0.469999 0.517629 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2621(2) 0.1427(2) 0.47819(15) 0.0316(5) Uani 1 1 d . . . . .
H19 H 0.286826 0.058693 0.467184 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2947(2) -0.2235(2) 0.70443(16) 0.0337(5) Uani 1 1 d . . . . .
H3 H 0.366950 -0.244824 0.665352 0.040 Uiso 1 1 calc R U . . .
C16 C 1.1465(2) 0.2810(3) 0.96064(16) 0.0359(5) Uani 1 1 d . . . . .
H16A H 1.240974 0.267465 0.971370 0.054 Uiso 1 1 calc R U . . .
H16B H 1.069213 0.205411 0.983065 0.054 Uiso 1 1 calc R U . . .
H16C H 1.156748 0.376497 1.004296 0.054 Uiso 1 1 calc R U . . .
C28 C 0.4592(2) 0.6129(2) 0.88321(16) 0.0359(5) Uani 1 1 d . . . . .
H28 H 0.389933 0.622307 0.930099 0.043 Uiso 1 1 calc R U . . .
C26 C 0.6635(2) 0.7201(2) 0.79768(16) 0.0351(5) Uani 1 1 d . . . . .
H26 H 0.734450 0.803468 0.783476 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4530(2) 0.4746(2) 0.83119(16) 0.0315(5) Uani 1 1 d . . . . .
H29 H 0.378406 0.391697 0.842852 0.038 Uiso 1 1 calc R U . . .
C6 C 0.0824(2) -0.1641(2) 0.81713(17) 0.0369(5) Uani 1 1 d . . . . .
H6 H 0.009087 -0.143600 0.855361 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5640(2) 0.7344(2) 0.86720(16) 0.0350(5) Uani 1 1 d . . . . .
C30 C 0.6629(3) 0.9933(3) 0.9090(2) 0.0494(6) Uani 1 1 d . . . . .
H30A H 0.652622 0.990786 0.831599 0.074 Uiso 1 1 calc R U . . .
H30B H 0.763787 1.002266 0.934783 0.074 Uiso 1 1 calc R U . . .
H30C H 0.643523 1.076537 0.949574 0.074 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
O2 C13 1.374(2) . ?
O2 C16 1.425(2) . ?
O1 C7 1.211(2) . ?
O3 C27 1.382(3) . ?
O3 C30 1.416(3) . ?
C13 C12 1.388(3) . ?
C13 C14 1.387(3) . ?
C10 C15 1.394(3) . ?
C10 C11 1.397(3) . ?
C10 C9 1.541(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(3) . ?
C14 H14 0.9500 . ?
C18 C23 1.393(3) . ?
C18 C17 1.515(3) . ?
C18 C19 1.394(3) . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.396(3) . ?
C5 C6 1.393(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(3) . ?
C24 C25 1.386(3) . ?
C24 C9 1.550(3) . ?
C24 C29 1.389(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C9 1.562(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(3) . ?
C21 C22 1.385(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.502(3) . ?
C8 C9 1.539(3) . ?
C7 C4 1.511(3) . ?
C4 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.379(3) . ?
C2 C3 1.389(3) . ?
C1 H1 0.9500 . ?
C1 C6 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.397(3) . ?
C22 H22 0.9500 . ?
C19 H19 0.9500 . ?
C3 H3 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.401(3) . ?
C28 C27 1.366(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C29 H29 0.9500 . ?
C6 H6 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O2 C16 117.15(14) . . ?
C27 O3 C30 117.32(19) . . ?
O2 C13 C12 124.64(16) . . ?
O2 C13 C14 116.07(16) . . ?
C14 C13 C12 119.29(17) . . ?
C15 C10 C11 116.49(17) . . ?
C15 C10 C9 125.11(16) . . ?
C11 C10 C9 118.40(16) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.57(16) . . ?
C14 C15 H15 119.2 . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.23(16) . . ?
C11 C12 H12 120.4 . . ?
C13 C14 C15 120.53(17) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C23 C18 C17 122.12(17) . . ?
C23 C18 C19 118.27(18) . . ?
C19 C18 C17 119.61(17) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.81(17) . . ?
C12 C11 H11 118.6 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C4 119.3(2) . . ?
C18 C23 H23 119.5 . . ?
C18 C23 C22 120.98(18) . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C9 119.99(17) . . ?
C25 C24 C29 116.34(18) . . ?
C29 C24 C9 123.67(18) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C18 C17 C9 114.83(14) . . ?
H17A C17 H17B 107.5 . . ?
C9 C17 H17A 108.6 . . ?
C9 C17 H17B 108.6 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.60(18) . . ?
C22 C21 H21 120.2 . . ?
C24 C25 H25 118.6 . . ?
C24 C25 C26 122.77(19) . . ?
C26 C25 H25 118.6 . . ?
H8A C8 H8B 107.2 . . ?
C7 C8 H8A 107.9 . . ?
C7 C8 H8B 107.9 . . ?
C7 C8 C9 117.78(16) . . ?
C9 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
O1 C7 C8 123.33(18) . . ?
O1 C7 C4 119.51(18) . . ?
C8 C7 C4 117.14(16) . . ?
C10 C9 C24 107.56(14) . . ?
C10 C9 C17 111.56(14) . . ?
C24 C9 C17 109.21(15) . . ?
C8 C9 C10 109.37(15) . . ?
C8 C9 C24 109.41(15) . . ?
C8 C9 C17 109.68(15) . . ?
C5 C4 C7 121.57(18) . . ?
C3 C4 C5 119.94(19) . . ?
C3 C4 C7 118.49(18) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C1 H1 120.6 . . ?
C2 C1 C6 118.88(19) . . ?
C6 C1 H1 120.6 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.24(19) . . ?
C19 C20 H20 119.9 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.14(19) . . ?
C21 C22 H22 119.9 . . ?
C18 C19 C20 120.77(19) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C4 C3 C2 120.01(19) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.67(19) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.1(2) . . ?
C27 C26 H26 120.5 . . ?
C24 C29 C28 121.60(19) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C5 C6 H6 119.5 . . ?
C1 C6 C5 120.9(2) . . ?
C1 C6 H6 119.5 . . ?
O3 C27 C26 125.7(2) . . ?
C28 C27 O3 114.81(19) . . ?
C28 C27 C26 119.47(19) . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O2 C13 C12 C11 -178.18(18) . . . . ?
O2 C13 C14 C15 177.70(17) . . . . ?
O1 C7 C4 C5 -171.09(17) . . . . ?
O1 C7 C4 C3 9.1(3) . . . . ?
C13 C12 C11 C10 0.7(3) . . . . ?
C10 C15 C14 C13 0.3(3) . . . . ?
C15 C10 C11 C12 -2.6(3) . . . . ?
C15 C10 C9 C24 -123.91(19) . . . . ?
C15 C10 C9 C17 -4.2(3) . . . . ?
C15 C10 C9 C8 117.4(2) . . . . ?
C12 C13 C14 C15 -2.3(3) . . . . ?
C14 C13 C12 C11 1.8(3) . . . . ?
C18 C23 C22 C21 0.3(3) . . . . ?
C18 C17 C9 C10 174.55(15) . . . . ?
C18 C17 C9 C24 -66.7(2) . . . . ?
C18 C17 C9 C8 53.2(2) . . . . ?
C11 C10 C15 C14 2.1(3) . . . . ?
C11 C10 C9 C24 55.5(2) . . . . ?
C11 C10 C9 C17 175.27(16) . . . . ?
C11 C10 C9 C8 -63.2(2) . . . . ?
C5 C4 C3 C2 -0.2(3) . . . . ?
C23 C18 C17 C9 75.4(2) . . . . ?
C23 C18 C19 C20 -0.6(3) . . . . ?
C24 C25 C26 C27 2.8(3) . . . . ?
C17 C18 C23 C22 179.49(16) . . . . ?
C17 C18 C19 C20 -179.70(17) . . . . ?
C21 C20 C19 C18 0.1(3) . . . . ?
C25 C24 C9 C10 59.0(2) . . . . ?
C25 C24 C9 C17 -62.2(2) . . . . ?
C25 C24 C9 C8 177.75(15) . . . . ?
C25 C24 C29 C28 -0.6(3) . . . . ?
C25 C26 C27 O3 176.99(18) . . . . ?
C25 C26 C27 C28 -2.5(3) . . . . ?
C8 C7 C4 C5 10.1(2) . . . . ?
C8 C7 C4 C3 -169.71(16) . . . . ?
C7 C8 C9 C10 -59.3(2) . . . . ?
C7 C8 C9 C24 -176.87(14) . . . . ?
C7 C8 C9 C17 63.4(2) . . . . ?
C7 C4 C3 C2 179.65(17) . . . . ?
C9 C10 C15 C14 -178.47(18) . . . . ?
C9 C10 C11 C12 177.93(18) . . . . ?
C9 C24 C25 C26 178.50(16) . . . . ?
C9 C24 C29 C28 179.75(17) . . . . ?
C9 C8 C7 O1 -0.4(3) . . . . ?
C9 C8 C7 C4 178.40(15) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C22 C21 C20 C19 0.7(3) . . . . ?
C19 C18 C23 C22 0.4(3) . . . . ?
C19 C18 C17 C9 -105.5(2) . . . . ?
C3 C2 C1 C6 -0.2(3) . . . . ?
C16 O2 C13 C12 5.3(3) . . . . ?
C16 O2 C13 C14 -174.75(18) . . . . ?
C29 C24 C25 C26 -1.2(3) . . . . ?
C29 C24 C9 C10 -121.32(19) . . . . ?
C29 C24 C9 C17 117.45(19) . . . . ?
C29 C24 C9 C8 -2.6(2) . . . . ?
C29 C28 C27 O3 -178.72(18) . . . . ?
C29 C28 C27 C26 0.8(3) . . . . ?
C6 C5 C4 C7 179.79(17) . . . . ?
C6 C5 C4 C3 -0.4(3) . . . . ?
C27 C28 C29 C24 0.8(3) . . . . ?
C30 O3 C27 C28 -178.05(18) . . . . ?
C30 O3 C27 C26 2.4(3) . . . . ?

_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_rj_sn_966_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2161689'
loop_
_audit_author_name
_audit_author_address
'Shantanu Nandi'
;CSIR Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SNAN-966
_chemical_formula_moiety         '2(C22 H18 O3)'
_chemical_formula_sum            'C44 H36 O6'
_chemical_formula_weight         660.73
_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 0.0181 0.0091 '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 0.0492 0.0322 '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                   8.9980(2)
_cell_length_b                   11.5521(2)
_cell_length_c                   18.5351(4)
_cell_angle_alpha                79.7640(10)
_cell_angle_beta                 84.2930(10)
_cell_angle_gamma                67.4670(10)
_cell_volume                     1750.20(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      66.886
_cell_measurement_theta_min      4.192
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1467 before and 0.0836 after correction. The Ratio of minimum to maximum transmission is 0.7943. The λ/2 correction factor is Not present.'
_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    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59503
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.328
_diffrn_reflns_theta_min         2.424
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                5132
_reflns_number_total             6396
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.098
_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)+(0.1180P)²+0.0719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1871
_refine_special_details          ?
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00B,H00C), C00O(H00E,H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00F(H00F), C00K(H00K), C00M(H00M), C00N(H00N),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E)
2.c Idealised tetrahedral OH refined as rotating group:
 O002(H002), O004(H004)
;
_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 0.80513(16) 0.60219(13) -0.00347(7) 0.0600(4) Uani 1 1 d . . . . .
O002 O 0.95937(16) 0.52106(15) 0.09415(8) 0.0681(4) Uani 1 1 d . . . . .
H002 H 1.028332 0.491987 0.062843 0.102 Uiso 1 1 calc R U . . .
O003 O 0.82037(17) 0.02469(17) 0.53144(8) 0.0724(5) Uani 1 1 d . . . . .
O004 O 1.00393(17) 0.06273(18) 0.58366(9) 0.0716(5) Uani 1 1 d . . . . .
H004 H 1.059379 0.033321 0.548530 0.107 Uiso 1 1 calc R U . . .
O005 O 0.7031(2) 0.41078(14) 0.13051(8) 0.0716(4) Uani 1 1 d . . . . .
O006 O 0.7818(2) 0.32748(17) 0.55020(8) 0.0778(5) Uani 1 1 d . . . . .
C007 C 0.7760(2) 0.00482(17) 0.71066(10) 0.0482(4) Uani 1 1 d . . . . .
C008 C 0.5164(2) 0.69703(16) 0.09284(9) 0.0461(4) Uani 1 1 d . . . . .
C009 C 0.8593(2) 0.06401(19) 0.58014(10) 0.0510(4) Uani 1 1 d . . . . .
C00A C 0.3962(2) 0.78352(19) 0.13146(10) 0.0539(5) Uani 1 1 d . . . . .
H00A H 0.425489 0.819589 0.165971 0.065 Uiso 1 1 calc R U . . .
C00B C 0.8222(2) 0.58871(17) 0.06286(10) 0.0500(4) Uani 1 1 d . . . . .
C00C C 0.5704(2) 0.16045(17) 0.62014(9) 0.0467(4) Uani 1 1 d . . . . .
C00D C 0.4675(2) 0.64752(19) 0.04120(12) 0.0586(5) Uani 1 1 d . . . . .
H00D H 0.544235 0.590503 0.014022 0.070 Uiso 1 1 calc R U . . .
C00E C 0.7441(2) 0.11420(17) 0.64433(9) 0.0456(4) Uani 1 1 d . . . . .
C00F C 0.5145(2) 0.07628(19) 0.59705(11) 0.0527(4) Uani 1 1 d . . . . .
H00F H 0.585175 -0.006522 0.594588 0.063 Uiso 1 1 calc R U . . .
C00G C 0.7085(2) 0.57312(17) 0.19113(10) 0.0499(4) Uani 1 1 d . . . . .
H00B H 0.814222 0.554167 0.209049 0.060 Uiso 1 1 calc R U . . .
H00C H 0.629059 0.619051 0.225662 0.060 Uiso 1 1 calc R U . . .
C00H C 0.7225(2) 0.77954(17) 0.11980(10) 0.0491(4) Uani 1 1 d . . . . .
C00I C 0.6880(2) 0.45035(18) 0.18859(10) 0.0523(4) Uani 1 1 d . . . . .
C00J C 0.6904(2) 0.65844(16) 0.11612(9) 0.0462(4) Uani 1 1 d . . . . .
C00K C 0.9324(2) -0.06802(19) 0.73329(12) 0.0605(5) Uani 1 1 d . . . . .
H00K H 1.019299 -0.057848 0.705133 0.073 Uiso 1 1 calc R U . . .
C00L C 0.6512(2) 0.37725(18) 0.25789(10) 0.0530(4) Uani 1 1 d . . . . .
C00M C 0.6507(2) -0.01476(19) 0.75376(11) 0.0565(5) Uani 1 1 d . . . . .
H00M H 0.545218 0.032236 0.739959 0.068 Uiso 1 1 calc R U . . .
C00N C 0.4611(2) 0.28344(19) 0.62228(12) 0.0592(5) Uani 1 1 d . . . . .
H00N H 0.494967 0.342471 0.636384 0.071 Uiso 1 1 calc R U . . .
C00O C 0.7846(2) 0.21766(18) 0.67126(10) 0.0496(4) Uani 1 1 d . . . . .
H00E H 0.704519 0.252254 0.708781 0.060 Uiso 1 1 calc R U . . .
H00G H 0.887627 0.176876 0.694570 0.060 Uiso 1 1 calc R U . . .
C00P C 0.7929(2) 0.32684(19) 0.61510(10) 0.0538(5) Uani 1 1 d . . . . .
C00Q C 0.8227(2) 0.43075(18) 0.64104(11) 0.0531(4) Uani 1 1 d . . . . .
C00R C 0.2349(2) 0.8168(2) 0.11966(12) 0.0607(5) Uani 1 1 d . . . . .
H00R H 0.157412 0.874511 0.146197 0.073 Uiso 1 1 calc R U . . .
C00S C 0.3054(3) 0.6817(2) 0.02936(13) 0.0676(6) Uani 1 1 d . . . . .
H00S H 0.275101 0.647693 -0.005929 0.081 Uiso 1 1 calc R U . . .
C00T C 0.3570(2) 0.1130(2) 0.57780(13) 0.0629(5) Uani 1 1 d . . . . .
H00T H 0.322638 0.055299 0.562352 0.076 Uiso 1 1 calc R U . . .
C00U C 0.7742(2) 0.8023(2) 0.18186(12) 0.0598(5) Uani 1 1 d . . . . .
H00U H 0.794037 0.741913 0.223916 0.072 Uiso 1 1 calc R U . . .
C00V C 0.6960(2) 0.8715(2) 0.05737(12) 0.0615(5) Uani 1 1 d . . . . .
H00V H 0.661393 0.857994 0.015090 0.074 Uiso 1 1 calc R U . . .
C00W C 0.6829(3) 0.3942(2) 0.32555(11) 0.0651(5) Uani 1 1 d . . . . .
H00W H 0.728326 0.453010 0.328798 0.078 Uiso 1 1 calc R U . . .
C00X C 0.9599(3) -0.1548(2) 0.79681(14) 0.0753(7) Uani 1 1 d . . . . .
H00X H 1.064927 -0.201705 0.811274 0.090 Uiso 1 1 calc R U . . .
C00Y C 0.3025(3) 0.3197(2) 0.60378(14) 0.0723(6) Uani 1 1 d . . . . .
H00Y H 0.230847 0.402110 0.606548 0.087 Uiso 1 1 calc R U . . .
C00Z C 0.8273(3) 0.4376(2) 0.71476(12) 0.0658(5) Uani 1 1 d . . . . .
H00Z H 0.809736 0.376251 0.750508 0.079 Uiso 1 1 calc R U . . .
C010 C 0.1886(2) 0.7652(2) 0.06907(12) 0.0635(5) Uani 1 1 d . . . . .
H010 H 0.080024 0.786104 0.061650 0.076 Uiso 1 1 calc R U . . .
C011 C 0.6474(4) 0.3239(3) 0.38903(13) 0.0844(7) Uani 1 1 d . . . . .
H011 H 0.669264 0.335392 0.434673 0.101 Uiso 1 1 calc R U . . .
C012 C 0.2500(3) 0.2356(2) 0.58147(14) 0.0700(6) Uani 1 1 d . . . . .
H012 H 0.143523 0.260583 0.568893 0.084 Uiso 1 1 calc R U . . .
C013 C 0.8505(3) 0.5233(2) 0.58913(14) 0.0727(6) Uani 1 1 d . . . . .
H013 H 0.846991 0.520779 0.539483 0.087 Uiso 1 1 calc R U . . .
C014 C 0.6794(3) -0.1031(2) 0.81710(12) 0.0720(6) Uani 1 1 d . . . . .
H014 H 0.593212 -0.115116 0.844984 0.086 Uiso 1 1 calc R U . . .
C015 C 0.7965(3) 0.9152(2) 0.18162(15) 0.0744(6) Uani 1 1 d . . . . .
H015 H 0.829302 0.930421 0.223844 0.089 Uiso 1 1 calc R U . . .
C016 C 0.8335(3) -0.1729(2) 0.83908(13) 0.0770(7) Uani 1 1 d . . . . .
H016 H 0.852456 -0.231569 0.881873 0.092 Uiso 1 1 calc R U . . .
C017 C 0.7207(3) 0.9824(2) 0.05766(16) 0.0764(7) Uani 1 1 d . . . . .
H017 H 0.703415 1.042540 0.015532 0.092 Uiso 1 1 calc R U . . .
C018 C 0.5849(3) 0.2889(2) 0.25426(14) 0.0720(6) Uani 1 1 d . . . . .
H018 H 0.563739 0.275707 0.208920 0.086 Uiso 1 1 calc R U . . .
C019 C 0.8580(3) 0.5359(2) 0.73516(15) 0.0795(7) Uani 1 1 d . . . . .
H019 H 0.859512 0.540534 0.784645 0.095 Uiso 1 1 calc R U . . .
C01A C 0.7705(3) 1.0042(2) 0.11961(17) 0.0791(7) Uani 1 1 d . . . . .
H01A H 0.786607 1.079084 0.119654 0.095 Uiso 1 1 calc R U . . .
C01B C 0.8859(4) 0.6254(3) 0.68365(18) 0.0875(8) Uani 1 1 d . . . . .
H01B H 0.906717 0.690806 0.697956 0.105 Uiso 1 1 calc R U . . .
C01C C 0.5805(4) 0.2380(3) 0.38408(16) 0.0914(8) Uani 1 1 d . . . . .
H01C H 0.555657 0.191343 0.426469 0.110 Uiso 1 1 calc R U . . .
C01D C 0.5501(4) 0.2204(3) 0.31730(17) 0.0943(8) Uani 1 1 d . . . . .
H01D H 0.505115 0.161133 0.314365 0.113 Uiso 1 1 calc R U . . .
C01E C 0.8835(4) 0.6194(3) 0.61072(18) 0.0918(8) Uani 1 1 d . . . . .
H01E H 0.904104 0.680180 0.575541 0.110 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 C00B 1.229(2) . ?
O002 H002 0.8200 . ?
O002 C00B 1.308(2) . ?
O003 C009 1.214(2) . ?
O004 H004 0.8200 . ?
O004 C009 1.304(2) . ?
O005 C00I 1.218(2) . ?
O006 C00P 1.215(2) . ?
C007 C00E 1.559(3) . ?
C007 C00K 1.396(3) . ?
C007 C00M 1.383(3) . ?
C008 C00A 1.398(3) . ?
C008 C00D 1.382(3) . ?
C008 C00J 1.538(2) . ?
C009 C00E 1.538(2) . ?
C00A H00A 0.9300 . ?
C00A C00R 1.381(3) . ?
C00B C00J 1.532(2) . ?
C00C C00E 1.531(2) . ?
C00C C00F 1.395(3) . ?
C00C C00N 1.389(3) . ?
C00D H00D 0.9300 . ?
C00D C00S 1.386(3) . ?
C00E C00O 1.547(2) . ?
C00F H00F 0.9300 . ?
C00F C00T 1.380(3) . ?
C00G H00B 0.9700 . ?
C00G H00C 0.9700 . ?
C00G C00I 1.508(3) . ?
C00G C00J 1.538(2) . ?
C00H C00J 1.547(3) . ?
C00H C00U 1.384(3) . ?
C00H C00V 1.396(3) . ?
C00I C00L 1.489(3) . ?
C00K H00K 0.9300 . ?
C00K C00X 1.379(3) . ?
C00L C00W 1.376(3) . ?
C00L C018 1.379(3) . ?
C00M H00M 0.9300 . ?
C00M C014 1.385(3) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.385(3) . ?
C00O H00E 0.9700 . ?
C00O H00G 0.9700 . ?
C00O C00P 1.507(3) . ?
C00P C00Q 1.490(3) . ?
C00Q C00Z 1.388(3) . ?
C00Q C013 1.387(3) . ?
C00R H00R 0.9300 . ?
C00R C010 1.370(3) . ?
C00S H00S 0.9300 . ?
C00S C010 1.378(3) . ?
C00T H00T 0.9300 . ?
C00T C012 1.383(3) . ?
C00U H00U 0.9300 . ?
C00U C015 1.394(3) . ?
C00V H00V 0.9300 . ?
C00V C017 1.383(3) . ?
C00W H00W 0.9300 . ?
C00W C011 1.389(3) . ?
C00X H00X 0.9300 . ?
C00X C016 1.378(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.368(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C019 1.386(3) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C01C 1.362(4) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01E 1.384(3) . ?
C014 H014 0.9300 . ?
C014 C016 1.370(4) . ?
C015 H015 0.9300 . ?
C015 C01A 1.372(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01A 1.369(4) . ?
C018 H018 0.9300 . ?
C018 C01D 1.370(4) . ?
C019 H019 0.9300 . ?
C019 C01B 1.358(4) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01E 1.369(4) . ?
C01C H01C 0.9300 . ?
C01C C01D 1.360(4) . ?
C01D H01D 0.9300 . ?
C01E H01E 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
C00B O002 H002 109.5 . . ?
C009 O004 H004 109.5 . . ?
C00K C007 C00E 120.83(17) . . ?
C00M C007 C00E 121.32(16) . . ?
C00M C007 C00K 117.50(18) . . ?
C00A C008 C00J 116.56(16) . . ?
C00D C008 C00A 117.18(17) . . ?
C00D C008 C00J 126.08(16) . . ?
O003 C009 O004 122.65(17) . . ?
O003 C009 C00E 122.73(16) . . ?
O004 C009 C00E 114.57(15) . . ?
C008 C00A H00A 119.2 . . ?
C00R C00A C008 121.66(18) . . ?
C00R C00A H00A 119.2 . . ?
O001 C00B O002 123.08(16) . . ?
O001 C00B C00J 123.62(16) . . ?
O002 C00B C00J 113.08(15) . . ?
C00F C00C C00E 119.86(16) . . ?
C00N C00C C00E 122.89(16) . . ?
C00N C00C C00F 117.22(17) . . ?
C008 C00D H00D 119.5 . . ?
C008 C00D C00S 120.90(18) . . ?
C00S C00D H00D 119.5 . . ?
C009 C00E C007 108.60(14) . . ?
C009 C00E C00O 109.95(14) . . ?
C00C C00E C007 110.77(14) . . ?
C00C C00E C009 108.95(14) . . ?
C00C C00E C00O 113.32(14) . . ?
C00O C00E C007 105.12(14) . . ?
C00C C00F H00F 119.2 . . ?
C00T C00F C00C 121.55(18) . . ?
C00T C00F H00F 119.2 . . ?
H00B C00G H00C 107.7 . . ?
C00I C00G H00B 108.9 . . ?
C00I C00G H00C 108.9 . . ?
C00I C00G C00J 113.24(15) . . ?
C00J C00G H00B 108.9 . . ?
C00J C00G H00C 108.9 . . ?
C00U C00H C00J 123.57(17) . . ?
C00U C00H C00V 118.29(19) . . ?
C00V C00H C00J 118.13(17) . . ?
O005 C00I C00G 120.31(17) . . ?
O005 C00I C00L 120.37(18) . . ?
C00L C00I C00G 119.32(16) . . ?
C008 C00J C00G 107.54(14) . . ?
C008 C00J C00H 108.97(13) . . ?
C00B C00J C008 115.58(15) . . ?
C00B C00J C00G 108.86(14) . . ?
C00B C00J C00H 104.16(14) . . ?
C00G C00J C00H 111.81(15) . . ?
C007 C00K H00K 119.5 . . ?
C00X C00K C007 120.9(2) . . ?
C00X C00K H00K 119.5 . . ?
C00W C00L C00I 121.98(18) . . ?
C00W C00L C018 118.89(19) . . ?
C018 C00L C00I 119.13(19) . . ?
C007 C00M H00M 119.4 . . ?
C007 C00M C014 121.2(2) . . ?
C014 C00M H00M 119.4 . . ?
C00C C00N H00N 119.4 . . ?
C00Y C00N C00C 121.14(19) . . ?
C00Y C00N H00N 119.4 . . ?
C00E C00O H00E 107.9 . . ?
C00E C00O H00G 107.9 . . ?
H00E C00O H00G 107.2 . . ?
C00P C00O C00E 117.68(15) . . ?
C00P C00O H00E 107.9 . . ?
C00P C00O H00G 107.9 . . ?
O006 C00P C00O 120.75(18) . . ?
O006 C00P C00Q 121.05(18) . . ?
C00Q C00P C00O 118.14(16) . . ?
C00Z C00Q C00P 123.02(19) . . ?
C013 C00Q C00P 118.48(19) . . ?
C013 C00Q C00Z 118.5(2) . . ?
C00A C00R H00R 119.8 . . ?
C010 C00R C00A 120.32(18) . . ?
C010 C00R H00R 119.8 . . ?
C00D C00S H00S 119.5 . . ?
C010 C00S C00D 121.0(2) . . ?
C010 C00S H00S 119.5 . . ?
C00F C00T H00T 120.0 . . ?
C00F C00T C012 120.0(2) . . ?
C012 C00T H00T 120.0 . . ?
C00H C00U H00U 119.9 . . ?
C00H C00U C015 120.3(2) . . ?
C015 C00U H00U 119.9 . . ?
C00H C00V H00V 119.6 . . ?
C017 C00V C00H 120.8(2) . . ?
C017 C00V H00V 119.6 . . ?
C00L C00W H00W 119.8 . . ?
C00L C00W C011 120.4(2) . . ?
C011 C00W H00W 119.8 . . ?
C00K C00X H00X 119.6 . . ?
C016 C00X C00K 120.7(2) . . ?
C016 C00X H00X 119.6 . . ?
C00N C00Y H00Y 119.7 . . ?
C012 C00Y C00N 120.7(2) . . ?
C012 C00Y H00Y 119.7 . . ?
C00Q C00Z H00Z 120.0 . . ?
C019 C00Z C00Q 120.1(2) . . ?
C019 C00Z H00Z 120.0 . . ?
C00R C010 C00S 118.89(19) . . ?
C00R C010 H010 120.6 . . ?
C00S C010 H010 120.6 . . ?
C00W C011 H011 120.2 . . ?
C01C C011 C00W 119.7(2) . . ?
C01C C011 H011 120.2 . . ?
C00T C012 H012 120.3 . . ?
C00Y C012 C00T 119.37(19) . . ?
C00Y C012 H012 120.3 . . ?
C00Q C013 H013 119.8 . . ?
C01E C013 C00Q 120.4(2) . . ?
C01E C013 H013 119.8 . . ?
C00M C014 H014 119.7 . . ?
C016 C014 C00M 120.6(2) . . ?
C016 C014 H014 119.7 . . ?
C00U C015 H015 119.7 . . ?
C01A C015 C00U 120.6(2) . . ?
C01A C015 H015 119.7 . . ?
C00X C016 H016 120.5 . . ?
C014 C016 C00X 119.0(2) . . ?
C014 C016 H016 120.5 . . ?
C00V C017 H017 119.8 . . ?
C01A C017 C00V 120.4(2) . . ?
C01A C017 H017 119.8 . . ?
C00L C018 H018 119.9 . . ?
C01D C018 C00L 120.2(2) . . ?
C01D C018 H018 119.9 . . ?
C00Z C019 H019 119.6 . . ?
C01B C019 C00Z 120.7(2) . . ?
C01B C019 H019 119.6 . . ?
C015 C01A H01A 120.1 . . ?
C017 C01A C015 119.7(2) . . ?
C017 C01A H01A 120.1 . . ?
C019 C01B H01B 120.0 . . ?
C019 C01B C01E 120.0(2) . . ?
C01E C01B H01B 120.0 . . ?
C011 C01C H01C 119.9 . . ?
C01D C01C C011 120.1(2) . . ?
C01D C01C H01C 119.9 . . ?
C018 C01D H01D 119.6 . . ?
C01C C01D C018 120.8(3) . . ?
C01C C01D H01D 119.6 . . ?
C013 C01E H01E 119.9 . . ?
C01B C01E C013 120.2(3) . . ?
C01B C01E H01E 119.9 . . ?

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 C00B C00J C008 27.3(3) . . . . ?
O001 C00B C00J C00G 148.42(19) . . . . ?
O001 C00B C00J C00H -92.2(2) . . . . ?
O002 C00B C00J C008 -157.90(16) . . . . ?
O002 C00B C00J C00G -36.8(2) . . . . ?
O002 C00B C00J C00H 82.61(19) . . . . ?
O003 C009 C00E C007 95.9(2) . . . . ?
O003 C009 C00E C00C -24.8(3) . . . . ?
O003 C009 C00E C00O -149.6(2) . . . . ?
O004 C009 C00E C007 -81.7(2) . . . . ?
O004 C009 C00E C00C 157.59(17) . . . . ?
O004 C009 C00E C00O 32.8(2) . . . . ?
O005 C00I C00L C00W 158.9(2) . . . . ?
O005 C00I C00L C018 -20.4(3) . . . . ?
O006 C00P C00Q C00Z 176.3(2) . . . . ?
O006 C00P C00Q C013 -5.1(3) . . . . ?
C007 C00E C00O C00P 169.73(15) . . . . ?
C007 C00K C00X C016 0.8(3) . . . . ?
C007 C00M C014 C016 0.5(3) . . . . ?
C008 C00A C00R C010 -0.1(3) . . . . ?
C008 C00D C00S C010 -0.5(3) . . . . ?
C009 C00E C00O C00P 53.0(2) . . . . ?
C00A C008 C00D C00S -0.8(3) . . . . ?
C00A C008 C00J C00B -166.58(16) . . . . ?
C00A C008 C00J C00G 71.62(19) . . . . ?
C00A C008 C00J C00H -49.8(2) . . . . ?
C00A C00R C010 C00S -1.2(3) . . . . ?
C00C C00E C00O C00P -69.2(2) . . . . ?
C00C C00F C00T C012 -0.3(3) . . . . ?
C00C C00N C00Y C012 -1.3(4) . . . . ?
C00D C008 C00A C00R 1.1(3) . . . . ?
C00D C008 C00J C00B 18.4(3) . . . . ?
C00D C008 C00J C00G -103.4(2) . . . . ?
C00D C008 C00J C00H 135.18(19) . . . . ?
C00D C00S C010 C00R 1.5(4) . . . . ?
C00E C007 C00K C00X 172.46(19) . . . . ?
C00E C007 C00M C014 -173.09(18) . . . . ?
C00E C00C C00F C00T 177.22(17) . . . . ?
C00E C00C C00N C00Y -176.37(19) . . . . ?
C00E C00O C00P O006 -6.2(3) . . . . ?
C00E C00O C00P C00Q 176.63(15) . . . . ?
C00F C00C C00E C007 -59.8(2) . . . . ?
C00F C00C C00E C009 59.6(2) . . . . ?
C00F C00C C00E C00O -177.61(16) . . . . ?
C00F C00C C00N C00Y 1.4(3) . . . . ?
C00F C00T C012 C00Y 0.5(4) . . . . ?
C00G C00I C00L C00W -20.4(3) . . . . ?
C00G C00I C00L C018 160.33(19) . . . . ?
C00H C00U C015 C01A -1.2(3) . . . . ?
C00H C00V C017 C01A -0.5(3) . . . . ?
C00I C00G C00J C008 63.98(19) . . . . ?
C00I C00G C00J C00B -61.9(2) . . . . ?
C00I C00G C00J C00H -176.45(14) . . . . ?
C00I C00L C00W C011 -179.7(2) . . . . ?
C00I C00L C018 C01D 179.9(2) . . . . ?
C00J C008 C00A C00R -174.41(17) . . . . ?
C00J C008 C00D C00S 174.22(19) . . . . ?
C00J C00G C00I O005 19.7(3) . . . . ?
C00J C00G C00I C00L -161.04(16) . . . . ?
C00J C00H C00U C015 -178.29(18) . . . . ?
C00J C00H C00V C017 179.17(18) . . . . ?
C00K C007 C00E C009 48.3(2) . . . . ?
C00K C007 C00E C00C 167.90(16) . . . . ?
C00K C007 C00E C00O -69.3(2) . . . . ?
C00K C007 C00M C014 0.2(3) . . . . ?
C00K C00X C016 C014 0.0(4) . . . . ?
C00L C00W C011 C01C -0.2(4) . . . . ?
C00L C018 C01D C01C -0.2(5) . . . . ?
C00M C007 C00E C009 -138.66(17) . . . . ?
C00M C007 C00E C00C -19.1(2) . . . . ?
C00M C007 C00E C00O 103.70(19) . . . . ?
C00M C007 C00K C00X -0.8(3) . . . . ?
C00M C014 C016 C00X -0.6(4) . . . . ?
C00N C00C C00E C007 117.96(19) . . . . ?
C00N C00C C00E C009 -122.64(19) . . . . ?
C00N C00C C00E C00O 0.1(2) . . . . ?
C00N C00C C00F C00T -0.6(3) . . . . ?
C00N C00Y C012 C00T 0.3(4) . . . . ?
C00O C00P C00Q C00Z -6.5(3) . . . . ?
C00O C00P C00Q C013 172.06(19) . . . . ?
C00P C00Q C00Z C019 179.0(2) . . . . ?
C00P C00Q C013 C01E -178.1(2) . . . . ?
C00Q C00Z C019 C01B -0.8(4) . . . . ?
C00Q C013 C01E C01B -1.3(4) . . . . ?
C00U C00H C00J C008 123.67(18) . . . . ?
C00U C00H C00J C00B -112.44(19) . . . . ?
C00U C00H C00J C00G 4.9(2) . . . . ?
C00U C00H C00V C017 0.0(3) . . . . ?
C00U C015 C01A C017 0.6(4) . . . . ?
C00V C00H C00J C008 -55.5(2) . . . . ?
C00V C00H C00J C00B 68.40(19) . . . . ?
C00V C00H C00J C00G -174.22(16) . . . . ?
C00V C00H C00U C015 0.9(3) . . . . ?
C00V C017 C01A C015 0.2(4) . . . . ?
C00W C00L C018 C01D 0.6(4) . . . . ?
C00W C011 C01C C01D 0.6(5) . . . . ?
C00Z C00Q C013 C01E 0.6(4) . . . . ?
C00Z C019 C01B C01E 0.2(4) . . . . ?
C011 C01C C01D C018 -0.5(5) . . . . ?
C013 C00Q C00Z C019 0.5(3) . . . . ?
C018 C00L C00W C011 -0.5(3) . . . . ?
C019 C01B C01E C013 0.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
