# Electronic Supplementary Material (ESI) for ChemComm.
# 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_sp_1675
_database_code_depnum_ccdc_archive 'CCDC 2256316'
loop_
_audit_author_name
_audit_author_address
'Soumitra Maity'
;IIT(ISM) Dhanbad
India
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H33 N O2'
_chemical_formula_weight         487.61

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'
N N 0.0061 0.0033 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.9010(16)
_cell_length_b                   11.9356(11)
_cell_length_c                   10.1958(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.864(7)
_cell_angle_gamma                90
_cell_volume                     2651.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3225
_cell_measurement_theta_min      2.6400
_cell_measurement_theta_max      27.5460

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12249
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         29.197
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6075
_reflns_number_gt                3535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+0.1589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6075
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C31 C 0.36607(8) 0.44683(16) 0.07856(17) 0.0403(4) Uani 1 1 d . . . . .
O14 O 0.10099(6) 0.40395(14) 0.53439(13) 0.0644(4) Uani 1 1 d . . . . .
N9 N 0.44028(6) 0.53677(14) 0.24869(14) 0.0440(4) Uani 1 1 d . . . . .
C22 C 0.23243(7) 0.56075(16) 0.18742(16) 0.0381(4) Uani 1 1 d . . . . .
C27 C 0.22664(8) 0.67821(16) 0.19302(17) 0.0403(4) Uani 1 1 d . . . . .
C7 C 0.34252(8) 0.52924(15) 0.30149(16) 0.0378(4) Uani 1 1 d . . . . .
C6 C 0.38000(8) 0.58345(16) 0.40757(17) 0.0408(4) Uani 1 1 d . . . . .
C26 C 0.18495(9) 0.73270(18) 0.10239(18) 0.0496(5) Uani 1 1 d . . . . .
H26 H 0.181155 0.810096 0.108233 0.059 Uiso 1 1 calc R U . . .
C10 C 0.27484(7) 0.49503(16) 0.28916(16) 0.0384(4) Uani 1 1 d . . . . .
H10 H 0.274017 0.417739 0.256590 0.046 Uiso 1 1 calc R U . . .
C23 C 0.19620(8) 0.50253(17) 0.08714(17) 0.0435(5) Uani 1 1 d . . . . .
C36 C 0.37756(9) 0.33361(18) 0.06245(19) 0.0493(5) Uani 1 1 d . . . . .
H36 H 0.396982 0.292833 0.132433 0.059 Uiso 1 1 calc R U . . .
C29 C 0.26453(9) 0.75059(17) 0.29161(19) 0.0508(5) Uani 1 1 d . . . . .
H29A H 0.261454 0.722638 0.378972 0.076 Uiso 1 1 calc R U . . .
H29B H 0.249587 0.826216 0.285287 0.076 Uiso 1 1 calc R U . . .
H29C H 0.306655 0.749002 0.273307 0.076 Uiso 1 1 calc R U . . .
C8 C 0.38091(8) 0.50298(16) 0.20785(16) 0.0386(4) Uani 1 1 d . . . . .
C25 C 0.14902(8) 0.6768(2) 0.00428(19) 0.0517(5) Uani 1 1 d . . . . .
C24 C 0.15588(9) 0.5621(2) -0.00224(19) 0.0519(5) Uani 1 1 d . . . . .
H24 H 0.132759 0.522869 -0.068732 0.062 Uiso 1 1 calc R U . . .
C11 C 0.24864(8) 0.48913(17) 0.42406(17) 0.0445(5) Uani 1 1 d . . . . .
H11A H 0.277729 0.450108 0.486125 0.053 Uiso 1 1 calc R U . . .
H11B H 0.244177 0.564688 0.456809 0.053 Uiso 1 1 calc R U . . .
O15 O 0.18662(7) 0.4549(2) 0.65157(15) 0.0989(7) Uani 1 1 d . . . . .
C28 C 0.19955(10) 0.37735(19) 0.0677(2) 0.0600(6) Uani 1 1 d . . . . .
H28A H 0.239671 0.357504 0.045232 0.090 Uiso 1 1 calc R U . . .
H28B H 0.169306 0.355004 -0.002236 0.090 Uiso 1 1 calc R U . . .
H28C H 0.191807 0.339947 0.147681 0.090 Uiso 1 1 calc R U . . .
C35 C 0.36051(10) 0.28053(19) -0.0564(2) 0.0590(6) Uani 1 1 d . . . . .
H35 H 0.368396 0.204554 -0.065788 0.071 Uiso 1 1 calc R U . . .
C1 C 0.44041(8) 0.58714(16) 0.37032(18) 0.0431(5) Uani 1 1 d . . . . .
C16 C 0.06859(8) 0.40488(19) 0.64677(18) 0.0473(5) Uani 1 1 d . . . . .
C5 C 0.37059(9) 0.63205(18) 0.52977(19) 0.0532(5) Uani 1 1 d . . . . .
H5 H 0.331606 0.631734 0.558383 0.064 Uiso 1 1 calc R U . . .
C32 C 0.33847(10) 0.50577(19) -0.02853(19) 0.0549(5) Uani 1 1 d . . . . .
H32 H 0.331400 0.582188 -0.020661 0.066 Uiso 1 1 calc R U . . .
C2 C 0.48932(9) 0.63477(19) 0.4482(2) 0.0562(6) Uani 1 1 d . . . . .
H2 H 0.528596 0.635614 0.421143 0.067 Uiso 1 1 calc R U . . .
C12 C 0.18707(9) 0.43018(18) 0.41849(18) 0.0501(5) Uani 1 1 d . . . . .
H12A H 0.158526 0.466198 0.352626 0.060 Uiso 1 1 calc R U . . .
H12B H 0.191948 0.353016 0.391582 0.060 Uiso 1 1 calc R U . . .
C19 C -0.00257(10) 0.4020(2) 0.8523(2) 0.0653(7) Uani 1 1 d . . . . .
H19 H -0.026839 0.401308 0.921992 0.078 Uiso 1 1 calc R U . . .
C17 C 0.03233(10) 0.4944(2) 0.6665(2) 0.0622(6) Uani 1 1 d . . . . .
H17 H 0.031781 0.556294 0.611054 0.075 Uiso 1 1 calc R U . . .
C30 C 0.10462(10) 0.7412(2) -0.0926(2) 0.0744(7) Uani 1 1 d . . . . .
H30A H 0.074752 0.778567 -0.045504 0.112 Uiso 1 1 calc R U . . .
H30B H 0.084215 0.689968 -0.155120 0.112 Uiso 1 1 calc R U . . .
H30C H 0.126871 0.795548 -0.138198 0.112 Uiso 1 1 calc R U . . .
C37 C 0.49341(9) 0.5234(2) 0.1757(2) 0.0615(6) Uani 1 1 d . . . . .
H37A H 0.494804 0.447987 0.143520 0.092 Uiso 1 1 calc R U . . .
H37B H 0.530083 0.538857 0.232764 0.092 Uiso 1 1 calc R U . . .
H37C H 0.490461 0.574598 0.102732 0.092 Uiso 1 1 calc R U . . .
C13 C 0.16092(9) 0.43206(18) 0.54820(19) 0.0473(5) Uani 1 1 d . . . . .
C20 C 0.03443(11) 0.3126(2) 0.8320(2) 0.0682(7) Uani 1 1 d . . . . .
H20 H 0.035377 0.251029 0.888103 0.082 Uiso 1 1 calc R U . . .
C33 C 0.32132(11) 0.4527(2) -0.1467(2) 0.0685(7) Uani 1 1 d . . . . .
H33 H 0.302481 0.493281 -0.217432 0.082 Uiso 1 1 calc R U . . .
C4 C 0.41868(10) 0.6799(2) 0.6068(2) 0.0631(6) Uani 1 1 d . . . . .
H4 H 0.411835 0.712251 0.686958 0.076 Uiso 1 1 calc R U . . .
C21 C 0.07051(9) 0.3136(2) 0.7277(2) 0.0604(6) Uani 1 1 d . . . . .
H21 H 0.095626 0.252918 0.713203 0.073 Uiso 1 1 calc R U . . .
C34 C 0.33192(10) 0.3402(2) -0.1603(2) 0.0654(7) Uani 1 1 d . . . . .
H34 H 0.319776 0.304424 -0.239767 0.078 Uiso 1 1 calc R U . . .
C18 C -0.00371(11) 0.4923(2) 0.7700(2) 0.0702(7) Uani 1 1 d . . . . .
H18 H -0.028978 0.552913 0.783660 0.084 Uiso 1 1 calc R U . . .
C3 C 0.47765(10) 0.6806(2) 0.5667(2) 0.0634(6) Uani 1 1 d . . . . .
H3 H 0.509631 0.712685 0.621058 0.076 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
C31 C32 1.385(3) . ?
C31 C36 1.387(3) . ?
C31 C8 1.485(2) . ?
O14 C13 1.348(2) . ?
O14 C16 1.408(2) . ?
N9 C1 1.378(2) . ?
N9 C8 1.384(2) . ?
N9 C37 1.452(2) . ?
C22 C27 1.409(3) . ?
C22 C23 1.411(3) . ?
C22 C10 1.535(3) . ?
C27 C26 1.392(3) . ?
C27 C29 1.508(3) . ?
C7 C8 1.371(2) . ?
C7 C6 1.442(2) . ?
C7 C10 1.530(2) . ?
C6 C5 1.408(2) . ?
C6 C1 1.414(2) . ?
C26 C25 1.380(3) . ?
C26 H26 0.9300 . ?
C10 C11 1.545(2) . ?
C10 H10 0.9800 . ?
C23 C24 1.397(3) . ?
C23 C28 1.510(3) . ?
C36 C35 1.384(3) . ?
C36 H36 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C25 C24 1.380(3) . ?
C25 C30 1.521(3) . ?
C24 H24 0.9300 . ?
C11 C12 1.517(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O15 C13 1.175(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C35 C34 1.374(3) . ?
C35 H35 0.9300 . ?
C1 C2 1.388(3) . ?
C16 C17 1.358(3) . ?
C16 C21 1.365(3) . ?
C5 C4 1.372(3) . ?
C5 H5 0.9300 . ?
C32 C33 1.379(3) . ?
C32 H32 0.9300 . ?
C2 C3 1.374(3) . ?
C2 H2 0.9300 . ?
C12 C13 1.494(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C19 C18 1.364(3) . ?
C19 C20 1.369(3) . ?
C19 H19 0.9300 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9300 . ?
C33 C34 1.372(3) . ?
C33 H33 0.9300 . ?
C4 C3 1.394(3) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C34 H34 0.9300 . ?
C18 H18 0.9300 . ?
C3 H3 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
C32 C31 C36 118.12(18) . . ?
C32 C31 C8 120.59(18) . . ?
C36 C31 C8 121.25(17) . . ?
C13 O14 C16 118.64(15) . . ?
C1 N9 C8 108.26(14) . . ?
C1 N9 C37 125.50(16) . . ?
C8 N9 C37 126.24(16) . . ?
C27 C22 C23 118.23(17) . . ?
C27 C22 C10 122.11(16) . . ?
C23 C22 C10 119.63(17) . . ?
C26 C27 C22 119.56(17) . . ?
C26 C27 C29 116.97(18) . . ?
C22 C27 C29 123.45(17) . . ?
C8 C7 C6 106.39(15) . . ?
C8 C7 C10 122.64(16) . . ?
C6 C7 C10 130.81(14) . . ?
C5 C6 C1 116.76(16) . . ?
C5 C6 C7 136.43(16) . . ?
C1 C6 C7 106.80(15) . . ?
C25 C26 C27 122.8(2) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C7 C10 C22 115.68(14) . . ?
C7 C10 C11 112.56(14) . . ?
C22 C10 C11 111.76(14) . . ?
C7 C10 H10 105.3 . . ?
C22 C10 H10 105.3 . . ?
C11 C10 H10 105.3 . . ?
C24 C23 C22 119.56(19) . . ?
C24 C23 C28 116.98(17) . . ?
C22 C23 C28 123.44(17) . . ?
C35 C36 C31 120.89(19) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C8 N9 110.35(15) . . ?
C7 C8 C31 128.84(16) . . ?
N9 C8 C31 120.81(15) . . ?
C26 C25 C24 117.23(19) . . ?
C26 C25 C30 120.4(2) . . ?
C24 C25 C30 122.4(2) . . ?
C25 C24 C23 122.56(19) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C12 C11 C10 113.41(15) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
N9 C1 C2 128.61(17) . . ?
N9 C1 C6 108.20(15) . . ?
C2 C1 C6 123.19(17) . . ?
C17 C16 C21 121.37(19) . . ?
C17 C16 O14 118.54(19) . . ?
C21 C16 O14 119.91(19) . . ?
C4 C5 C6 120.29(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C3 C2 C1 117.66(18) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C13 C12 C11 112.31(16) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C16 C17 C18 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N9 C37 H37A 109.5 . . ?
N9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O15 C13 O14 121.56(18) . . ?
O15 C13 C12 127.28(18) . . ?
O14 C13 C12 111.16(16) . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C5 C4 C3 120.98(19) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C16 C21 C20 119.0(2) . . ?
C16 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C2 C3 C4 121.10(19) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?

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
C23 C22 C27 C26 1.3(2) . . . . ?
C10 C22 C27 C26 -176.47(14) . . . . ?
C23 C22 C27 C29 -177.39(15) . . . . ?
C10 C22 C27 C29 4.8(2) . . . . ?
C8 C7 C6 C5 178.7(2) . . . . ?
C10 C7 C6 C5 -5.9(4) . . . . ?
C8 C7 C6 C1 0.2(2) . . . . ?
C10 C7 C6 C1 175.62(18) . . . . ?
C22 C27 C26 C25 -1.1(2) . . . . ?
C29 C27 C26 C25 177.75(16) . . . . ?
C8 C7 C10 C22 -73.5(2) . . . . ?
C6 C7 C10 C22 111.8(2) . . . . ?
C8 C7 C10 C11 156.34(17) . . . . ?
C6 C7 C10 C11 -18.4(3) . . . . ?
C27 C22 C10 C7 -57.6(2) . . . . ?
C23 C22 C10 C7 124.59(17) . . . . ?
C27 C22 C10 C11 72.93(19) . . . . ?
C23 C22 C10 C11 -104.85(17) . . . . ?
C27 C22 C23 C24 -0.3(2) . . . . ?
C10 C22 C23 C24 177.52(15) . . . . ?
C27 C22 C23 C28 177.96(16) . . . . ?
C10 C22 C23 C28 -4.2(2) . . . . ?
C32 C31 C36 C35 -1.6(3) . . . . ?
C8 C31 C36 C35 176.40(17) . . . . ?
C6 C7 C8 N9 0.3(2) . . . . ?
C10 C7 C8 N9 -175.56(16) . . . . ?
C6 C7 C8 C31 -179.69(19) . . . . ?
C10 C7 C8 C31 4.4(3) . . . . ?
C1 N9 C8 C7 -0.7(2) . . . . ?
C37 N9 C8 C7 -179.85(18) . . . . ?
C1 N9 C8 C31 179.26(17) . . . . ?
C37 N9 C8 C31 0.1(3) . . . . ?
C32 C31 C8 C7 78.3(3) . . . . ?
C36 C31 C8 C7 -99.6(2) . . . . ?
C32 C31 C8 N9 -101.7(2) . . . . ?
C36 C31 C8 N9 80.4(2) . . . . ?
C27 C26 C25 C24 -0.3(3) . . . . ?
C27 C26 C25 C30 -179.53(17) . . . . ?
C26 C25 C24 C23 1.3(3) . . . . ?
C30 C25 C24 C23 -179.43(17) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C28 C23 C24 C25 -179.44(17) . . . . ?
C7 C10 C11 C12 -166.59(17) . . . . ?
C22 C10 C11 C12 61.3(2) . . . . ?
C31 C36 C35 C34 0.1(3) . . . . ?
C8 N9 C1 C2 -179.2(2) . . . . ?
C37 N9 C1 C2 0.0(3) . . . . ?
C8 N9 C1 C6 0.9(2) . . . . ?
C37 N9 C1 C6 179.99(17) . . . . ?
C5 C6 C1 N9 -179.51(17) . . . . ?
C7 C6 C1 N9 -0.7(2) . . . . ?
C5 C6 C1 C2 0.5(3) . . . . ?
C7 C6 C1 C2 179.36(19) . . . . ?
C13 O14 C16 C17 100.3(2) . . . . ?
C13 O14 C16 C21 -84.5(2) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C7 C6 C5 C4 -178.5(2) . . . . ?
C36 C31 C32 C33 1.8(3) . . . . ?
C8 C31 C32 C33 -176.19(19) . . . . ?
N9 C1 C2 C3 179.8(2) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C10 C11 C12 C13 -176.34(16) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
O14 C16 C17 C18 174.56(19) . . . . ?
C16 O14 C13 O15 1.5(3) . . . . ?
C16 O14 C13 C12 -178.07(17) . . . . ?
C11 C12 C13 O15 -14.2(3) . . . . ?
C11 C12 C13 O14 165.32(18) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
O14 C16 C21 C20 -174.92(18) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C36 C35 C34 C33 1.1(3) . . . . ?
C20 C19 C18 C17 -0.2(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C5 C4 C3 C2 0.8(4) . . . . ?

_refine_diff_density_max         0.209
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.036



####################################################################### 
# 
# 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_sp_2078_b
_database_code_depnum_ccdc_archive 'CCDC 2299215'
loop_
_audit_author_name
_audit_author_address
'Soumitra Maity'
;IIT(ISM) Dhanbad
India
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 O6'
_chemical_formula_weight         386.43

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 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.0879(16)
_cell_length_b                   11.0775(10)
_cell_length_c                   14.0938(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.597(10)
_cell_angle_gamma                90
_cell_volume                     1994.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3136
_cell_measurement_theta_min      2.4680
_cell_measurement_theta_max      26.7810

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8763
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         29.202
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4529
_reflns_number_gt                2950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+0.1728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0044(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4529
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O17 O 0.52341(9) 0.23275(11) 0.06271(9) 0.0567(4) Uani 1 1 d . . . . .
O23 O 0.35426(9) -0.01873(12) 0.15244(9) 0.0562(4) Uani 1 1 d . . . . .
O27 O 0.01937(10) -0.09814(12) -0.15624(9) 0.0600(4) Uani 1 1 d . . . . .
C11 C 0.34267(12) 0.21955(14) -0.00175(10) 0.0368(4) Uani 1 1 d . . . . .
O19 O 0.29364(11) 0.57572(10) 0.07536(9) 0.0602(4) Uani 1 1 d . . . . .
C5 C 0.18428(13) -0.01242(14) -0.09352(11) 0.0413(4) Uani 1 1 d . . . . .
C16 C 0.24459(13) 0.27350(15) -0.02034(12) 0.0430(4) Uani 1 1 d . . . . .
H16 H 0.1868 0.2285 -0.0511 0.052 Uiso 1 1 calc R U . . .
C10 C 0.26909(12) 0.00959(14) -0.01525(12) 0.0389(4) Uani 1 1 d . . . . .
C1 C 0.35882(12) 0.08893(14) -0.03011(12) 0.0406(4) Uani 1 1 d . . . . .
H1 H 0.4228 0.0593 0.0133 0.049 Uiso 1 1 calc R U . . .
O25 O 0.19228(11) -0.14991(12) 0.18288(9) 0.0671(4) Uani 1 1 d . . . . .
O21 O 0.12780(10) 0.43539(12) -0.00926(10) 0.0670(4) Uani 1 1 d . . . . .
C8 C 0.18482(14) -0.10748(16) 0.09037(13) 0.0485(4) Uani 1 1 d . . . . .
C6 C 0.10007(13) -0.08125(15) -0.07718(12) 0.0444(4) Uani 1 1 d . . . . .
C13 C 0.41401(13) 0.40840(15) 0.07119(12) 0.0454(4) Uani 1 1 d . . . . .
H13 H 0.4716 0.4536 0.1021 0.054 Uiso 1 1 calc R U . . .
C15 C 0.22964(13) 0.39150(16) 0.00519(12) 0.0455(4) Uani 1 1 d . . . . .
C12 C 0.42725(13) 0.28892(14) 0.04487(11) 0.0407(4) Uani 1 1 d . . . . .
C7 C 0.10009(14) -0.12895(16) 0.01403(13) 0.0501(5) Uani 1 1 d . . . . .
H7 H 0.0438 -0.1749 0.0238 0.060 Uiso 1 1 calc R U . . .
C14 C 0.31484(14) 0.45988(15) 0.05128(11) 0.0438(4) Uani 1 1 d . . . . .
C2 C 0.37488(15) 0.08052(17) -0.13491(13) 0.0543(5) Uani 1 1 d . . . . .
H2A H 0.4182 0.1474 -0.1469 0.065 Uiso 1 1 calc R U . . .
H2B H 0.4116 0.0062 -0.1423 0.065 Uiso 1 1 calc R U . . .
C9 C 0.26854(13) -0.03713(15) 0.07591(12) 0.0433(4) Uani 1 1 d . . . . .
C4 C 0.18610(15) 0.03855(16) -0.18911(12) 0.0510(5) Uani 1 1 d . . . . .
H4 H 0.1248 0.0396 -0.2372 0.061 Uiso 1 1 calc R U . . .
C3 C 0.27330(16) 0.08323(17) -0.20847(13) 0.0559(5) Uani 1 1 d . . . . .
H3 H 0.2713 0.1171 -0.2692 0.067 Uiso 1 1 calc R U . . .
C18 C 0.61116(15) 0.29262(18) 0.12067(15) 0.0644(6) Uani 1 1 d . . . . .
H18A H 0.6266 0.3638 0.0875 0.097 Uiso 1 1 calc R U . . .
H18B H 0.6706 0.2396 0.1319 0.097 Uiso 1 1 calc R U . . .
H18C H 0.5956 0.3150 0.1818 0.097 Uiso 1 1 calc R U . . .
C24 C 0.33831(17) 0.0715(2) 0.21993(14) 0.0698(6) Uani 1 1 d . . . . .
H24A H 0.3203 0.1465 0.1863 0.105 Uiso 1 1 calc R U . . .
H24B H 0.4014 0.0817 0.2689 0.105 Uiso 1 1 calc R U . . .
H24C H 0.2825 0.0471 0.2500 0.105 Uiso 1 1 calc R U . . .
C28 C -0.06513(15) -0.17380(19) -0.14514(16) 0.0727(6) Uani 1 1 d . . . . .
H28A H -0.1137 -0.1818 -0.2065 0.109 Uiso 1 1 calc R U . . .
H28B H -0.1000 -0.1387 -0.0986 0.109 Uiso 1 1 calc R U . . .
H28C H -0.0386 -0.2520 -0.1228 0.109 Uiso 1 1 calc R U . . .
C20 C 0.37752(17) 0.64382(17) 0.13257(14) 0.0662(6) Uani 1 1 d . . . . .
H20A H 0.4324 0.6527 0.0976 0.099 Uiso 1 1 calc R U . . .
H20B H 0.4042 0.6024 0.1927 0.099 Uiso 1 1 calc R U . . .
H20C H 0.3524 0.7221 0.1458 0.099 Uiso 1 1 calc R U . . .
C22 C 0.0988(2) 0.5176(2) -0.08526(17) 0.0944(8) Uani 1 1 d . . . . .
H22A H 0.1089 0.4818 -0.1446 0.142 Uiso 1 1 calc R U . . .
H22B H 0.1411 0.5889 -0.0714 0.142 Uiso 1 1 calc R U . . .
H22C H 0.0264 0.5386 -0.0921 0.142 Uiso 1 1 calc R U . . .
C26 C 0.1134(2) -0.2307(2) 0.19922(18) 0.0965(8) Uani 1 1 d . . . . .
H26A H 0.1102 -0.2994 0.1571 0.145 Uiso 1 1 calc R U . . .
H26B H 0.0469 -0.1903 0.1858 0.145 Uiso 1 1 calc R U . . .
H26C H 0.1298 -0.2570 0.2657 0.145 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
O17 C12 1.3771(19) . ?
O17 C18 1.420(2) . ?
O23 C9 1.3914(19) . ?
O23 C24 1.426(2) . ?
O27 C6 1.3707(19) . ?
O27 C28 1.423(2) . ?
C11 C16 1.388(2) . ?
C11 C12 1.389(2) . ?
C11 C1 1.528(2) . ?
O19 C14 1.3711(19) . ?
O19 C20 1.428(2) . ?
C5 C6 1.400(2) . ?
C5 C10 1.405(2) . ?
C5 C4 1.466(2) . ?
C16 C15 1.381(2) . ?
C16 H16 0.9300 . ?
C10 C9 1.387(2) . ?
C10 C1 1.518(2) . ?
C1 C2 1.539(2) . ?
C1 H1 0.9800 . ?
O25 C8 1.369(2) . ?
O25 C26 1.423(3) . ?
O21 C15 1.391(2) . ?
O21 C22 1.394(2) . ?
C8 C7 1.387(2) . ?
C8 C9 1.395(2) . ?
C6 C7 1.390(2) . ?
C13 C14 1.389(2) . ?
C13 C12 1.395(2) . ?
C13 H13 0.9300 . ?
C15 C14 1.387(2) . ?
C7 H7 0.9300 . ?
C2 C3 1.497(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C3 1.326(3) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C12 O17 C18 119.10(14) . . ?
C9 O23 C24 114.15(14) . . ?
C6 O27 C28 118.06(15) . . ?
C16 C11 C12 117.37(15) . . ?
C16 C11 C1 122.23(14) . . ?
C12 C11 C1 120.40(14) . . ?
C14 O19 C20 117.52(15) . . ?
C6 C5 C10 118.74(15) . . ?
C6 C5 C4 122.16(15) . . ?
C10 C5 C4 119.10(16) . . ?
C15 C16 C11 122.41(16) . . ?
C15 C16 H16 118.8 . . ?
C11 C16 H16 118.8 . . ?
C9 C10 C5 119.99(16) . . ?
C9 C10 C1 120.30(14) . . ?
C5 C10 C1 119.66(15) . . ?
C10 C1 C11 110.92(13) . . ?
C10 C1 C2 111.65(13) . . ?
C11 C1 C2 111.34(13) . . ?
C10 C1 H1 107.6 . . ?
C11 C1 H1 107.6 . . ?
C2 C1 H1 107.6 . . ?
C8 O25 C26 117.81(16) . . ?
C15 O21 C22 115.63(16) . . ?
O25 C8 C7 123.97(17) . . ?
O25 C8 C9 115.82(15) . . ?
C7 C8 C9 120.19(16) . . ?
O27 C6 C7 123.00(16) . . ?
O27 C6 C5 115.81(15) . . ?
C7 C6 C5 121.19(15) . . ?
C14 C13 C12 120.03(16) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C16 C15 C14 119.60(16) . . ?
C16 C15 O21 118.57(16) . . ?
C14 C15 O21 121.63(16) . . ?
O17 C12 C11 116.02(14) . . ?
O17 C12 C13 122.79(15) . . ?
C11 C12 C13 121.20(15) . . ?
C8 C7 C6 119.42(17) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
O19 C14 C15 116.21(16) . . ?
O19 C14 C13 124.39(16) . . ?
C15 C14 C13 119.39(15) . . ?
C3 C2 C1 112.14(15) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C10 C9 O23 119.83(16) . . ?
C10 C9 C8 120.45(15) . . ?
O23 C9 C8 119.65(15) . . ?
C3 C4 C5 121.35(17) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C3 C2 121.61(17) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
O17 C18 H18A 109.5 . . ?
O17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O23 C24 H24A 109.5 . . ?
O23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O19 C20 H20A 109.5 . . ?
O19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O21 C22 H22A 109.5 . . ?
O21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O25 C26 H26A 109.5 . . ?
O25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C12 C11 C16 C15 0.4(2) . . . . ?
C1 C11 C16 C15 179.98(15) . . . . ?
C6 C5 C10 C9 0.3(2) . . . . ?
C4 C5 C10 C9 179.56(15) . . . . ?
C6 C5 C10 C1 -177.08(14) . . . . ?
C4 C5 C10 C1 2.1(2) . . . . ?
C9 C10 C1 C11 -83.02(18) . . . . ?
C5 C10 C1 C11 94.40(17) . . . . ?
C9 C10 C1 C2 152.17(15) . . . . ?
C5 C10 C1 C2 -30.4(2) . . . . ?
C16 C11 C1 C10 -37.5(2) . . . . ?
C12 C11 C1 C10 142.03(15) . . . . ?
C16 C11 C1 C2 87.46(18) . . . . ?
C12 C11 C1 C2 -92.98(17) . . . . ?
C26 O25 C8 C7 6.6(3) . . . . ?
C26 O25 C8 C9 -174.56(18) . . . . ?
C28 O27 C6 C7 -3.7(2) . . . . ?
C28 O27 C6 C5 176.07(15) . . . . ?
C10 C5 C6 O27 179.24(14) . . . . ?
C4 C5 C6 O27 0.1(2) . . . . ?
C10 C5 C6 C7 -1.0(2) . . . . ?
C4 C5 C6 C7 179.85(16) . . . . ?
C11 C16 C15 C14 -0.1(3) . . . . ?
C11 C16 C15 O21 -175.03(15) . . . . ?
C22 O21 C15 C16 -107.8(2) . . . . ?
C22 O21 C15 C14 77.4(2) . . . . ?
C18 O17 C12 C11 -172.18(15) . . . . ?
C18 O17 C12 C13 8.0(2) . . . . ?
C16 C11 C12 O17 179.71(14) . . . . ?
C1 C11 C12 O17 0.1(2) . . . . ?
C16 C11 C12 C13 -0.5(2) . . . . ?
C1 C11 C12 C13 179.91(14) . . . . ?
C14 C13 C12 O17 -179.91(15) . . . . ?
C14 C13 C12 C11 0.3(2) . . . . ?
O25 C8 C7 C6 179.74(16) . . . . ?
C9 C8 C7 C6 0.9(3) . . . . ?
O27 C6 C7 C8 -179.89(16) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C20 O19 C14 C15 173.02(16) . . . . ?
C20 O19 C14 C13 -6.1(2) . . . . ?
C16 C15 C14 O19 -179.26(15) . . . . ?
O21 C15 C14 O19 -4.5(2) . . . . ?
C16 C15 C14 C13 -0.1(2) . . . . ?
O21 C15 C14 C13 174.66(15) . . . . ?
C12 C13 C14 O19 179.08(15) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C10 C1 C2 C3 43.1(2) . . . . ?
C11 C1 C2 C3 -81.50(18) . . . . ?
C5 C10 C9 O23 177.75(15) . . . . ?
C1 C10 C9 O23 -4.8(2) . . . . ?
C5 C10 C9 C8 0.9(2) . . . . ?
C1 C10 C9 C8 178.30(15) . . . . ?
C24 O23 C9 C10 103.43(19) . . . . ?
C24 O23 C9 C8 -79.7(2) . . . . ?
O25 C8 C9 C10 179.55(15) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
O25 C8 C9 O23 2.7(2) . . . . ?
C7 C8 C9 O23 -178.41(16) . . . . ?
C6 C5 C4 C3 -166.91(17) . . . . ?
C10 C5 C4 C3 13.9(3) . . . . ?
C5 C4 C3 C2 1.9(3) . . . . ?
C1 C2 C3 C4 -31.0(3) . . . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.033



