# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_inn-2nss-186-a_mo
_database_code_depnum_ccdc_archive 'CCDC 1994862'
loop_
_audit_author_name
_audit_author_address
'Pallabita Basu'
;Indian Institute of technology Bombay
India
;

_audit_update_record             
;
2020-04-04 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_publcif_datablock.id            {aef04d93-6c81-450d-8a63-aa7b225443ce}

# publcif _publ_body_element loop end

_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            'C58 H60 O8'
_chemical_formula_weight         885.06

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1334(13)
_cell_length_b                   10.3500(11)
_cell_length_c                   18.7632(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.327(10)
_cell_angle_gamma                90
_cell_volume                     2346.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1958
_cell_measurement_theta_min      1.9830
_cell_measurement_theta_max      29.8000

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84933
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7750
_diffrn_reflns_av_unetI/netI     0.1611
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4048
_reflns_number_gt                2051
_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)+(0.0337P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4048
_refine_ls_number_parameters     305
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
O1 O 0.40647(19) 0.7578(2) 0.47013(13) 0.0297(7) Uani 1 1 d . . . . .
H1 H 0.403742 0.690390 0.445088 0.045 Uiso 1 1 calc R U . . .
O2 O 0.52078(19) 0.6636(2) 0.55932(13) 0.0269(7) Uani 1 1 d . . . . .
O3 O 0.17585(19) 0.6781(2) 0.64484(14) 0.0336(7) Uani 1 1 d . . . . .
O4 O 0.04435(19) 0.4013(3) 0.34178(13) 0.0301(7) Uani 1 1 d . . . . .
H4 H -0.021317 0.395276 0.352176 0.045 Uiso 1 1 calc R U . . .
C1 C 0.4136(3) 0.7244(4) 0.5421(2) 0.0239(9) Uani 1 1 d . . . . .
C2 C 0.4029(3) 0.8449(3) 0.58604(19) 0.0217(9) Uani 1 1 d . . . . .
C3 C 0.4705(3) 0.9532(3) 0.58926(19) 0.0262(9) Uani 1 1 d . . . . .
H3 H 0.532675 0.958088 0.562080 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4446(3) 1.0542(4) 0.6334(2) 0.0327(10) Uani 1 1 d . . . . .
H4A H 0.491183 1.128102 0.637595 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3515(3) 1.0494(4) 0.6719(2) 0.0337(10) Uani 1 1 d . . . . .
H5 H 0.333660 1.121235 0.700122 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2851(3) 0.9406(4) 0.6690(2) 0.0297(10) Uani 1 1 d . . . . .
H6 H 0.222751 0.935481 0.695905 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3124(3) 0.8387(3) 0.62535(19) 0.0228(9) Uani 1 1 d . . . . .
C8 C 0.2580(3) 0.7132(4) 0.61695(19) 0.0270(10) Uani 1 1 d . . . . .
C9 C 0.3226(3) 0.6288(3) 0.56762(19) 0.0214(9) Uani 1 1 d . . . . .
C10 C 0.3963(3) 0.5401(3) 0.61582(18) 0.0219(9) Uani 1 1 d . . . . .
C11 C 0.3700(3) 0.4483(3) 0.66508(19) 0.0262(9) Uani 1 1 d . . . . .
H11 H 0.294993 0.431155 0.672515 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4553(3) 0.3816(4) 0.70346(19) 0.0289(10) Uani 1 1 d . . . . .
H12 H 0.438676 0.317391 0.737028 0.035 Uiso 1 1 calc R U . . .
C13 C 0.5654(3) 0.4082(4) 0.6930(2) 0.0304(10) Uani 1 1 d . . . . .
H13 H 0.622734 0.361558 0.719706 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5931(3) 0.5011(4) 0.6447(2) 0.0279(10) Uani 1 1 d . . . . .
H14 H 0.667914 0.519359 0.637395 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5054(3) 0.5666(4) 0.6073(2) 0.0262(9) Uani 1 1 d . . . . .
C16 C 0.2482(3) 0.5647(4) 0.50850(19) 0.0252(9) Uani 1 1 d . . . . .
C17 C 0.1849(3) 0.6432(4) 0.45990(19) 0.0247(9) Uani 1 1 d . . . . .
H17 H 0.189013 0.734337 0.465543 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1158(3) 0.5920(3) 0.40341(18) 0.0195(8) Uani 1 1 d . . . . .
C19 C 0.1100(3) 0.4559(4) 0.39946(19) 0.0244(9) Uani 1 1 d . . . . .
C20 C 0.1733(3) 0.3732(4) 0.44656(18) 0.0217(9) Uani 1 1 d . . . . .
C21 C 0.2419(3) 0.4320(4) 0.50047(19) 0.0241(9) Uani 1 1 d . . . . .
H21 H 0.286160 0.379037 0.533078 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1691(3) 0.2261(4) 0.4381(2) 0.0251(9) Uani 1 1 d . . . . .
C23 C 0.2400(3) 0.1577(4) 0.4991(2) 0.0355(11) Uani 1 1 d . . . . .
H23A H 0.209826 0.175870 0.544719 0.053 Uiso 1 1 calc R U . . .
H23B H 0.316336 0.189303 0.500948 0.053 Uiso 1 1 calc R U . . .
H23C H 0.238929 0.064270 0.490486 0.053 Uiso 1 1 calc R U . . .
C24 C 0.0507(3) 0.1724(4) 0.4380(2) 0.0354(11) Uani 1 1 d . . . . .
H24A H 0.012760 0.215809 0.475218 0.053 Uiso 1 1 calc R U . . .
H24B H 0.053878 0.079306 0.447619 0.053 Uiso 1 1 calc R U . . .
H24C H 0.010002 0.187815 0.391190 0.053 Uiso 1 1 calc R U . . .
C25 C 0.2168(3) 0.1893(4) 0.3678(2) 0.0331(10) Uani 1 1 d . . . . .
H25A H 0.176080 0.235119 0.327911 0.050 Uiso 1 1 calc R U . . .
H25B H 0.209455 0.095946 0.360234 0.050 Uiso 1 1 calc R U . . .
H25C H 0.295124 0.213510 0.370519 0.050 Uiso 1 1 calc R U . . .
C26 C 0.0556(3) 0.6820(4) 0.3475(2) 0.0251(9) Uani 1 1 d . . . . .
C27 C 0.0791(3) 0.8248(3) 0.3634(2) 0.0379(11) Uani 1 1 d . . . . .
H27A H 0.053152 0.847355 0.409720 0.057 Uiso 1 1 calc R U . . .
H27B H 0.040291 0.877945 0.325754 0.057 Uiso 1 1 calc R U . . .
H27C H 0.158892 0.840689 0.364826 0.057 Uiso 1 1 calc R U . . .
C28 C -0.0709(3) 0.6630(4) 0.3451(2) 0.0359(11) Uani 1 1 d . . . . .
H28A H -0.090105 0.575401 0.328502 0.054 Uiso 1 1 calc R U . . .
H28B H -0.108213 0.726057 0.312171 0.054 Uiso 1 1 calc R U . . .
H28C H -0.094692 0.675578 0.393129 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0947(3) 0.6543(4) 0.2731(2) 0.0354(11) Uani 1 1 d . . . . .
H29A H 0.174308 0.671200 0.274152 0.053 Uiso 1 1 calc R U . . .
H29B H 0.054674 0.710326 0.237384 0.053 Uiso 1 1 calc R U . . .
H29C H 0.079986 0.563634 0.260383 0.053 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
O1 C1 1.389(4) . ?
O1 H1 0.8400 . ?
O2 C15 1.373(4) . ?
O2 C1 1.453(4) . ?
O3 C8 1.223(4) . ?
O4 C19 1.402(4) . ?
O4 H4 0.8400 . ?
C1 C2 1.507(5) . ?
C1 C9 1.590(5) . ?
C2 C7 1.380(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.459(5) . ?
C8 C9 1.540(5) . ?
C9 C16 1.516(5) . ?
C9 C10 1.520(5) . ?
C10 C15 1.375(5) . ?
C10 C11 1.384(5) . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C16 C21 1.383(5) . ?
C16 C17 1.397(5) . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.412(5) . ?
C18 C26 1.537(5) . ?
C19 C20 1.406(5) . ?
C20 C21 1.389(4) . ?
C20 C22 1.531(5) . ?
C21 H21 0.9500 . ?
C22 C25 1.535(5) . ?
C22 C23 1.539(5) . ?
C22 C24 1.541(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.530(5) . ?
C26 C29 1.543(5) . ?
C26 C28 1.544(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C1 O1 H1 109.5 . . ?
C15 O2 C1 106.8(3) . . ?
C19 O4 H4 109.5 . . ?
O1 C1 O2 107.3(3) . . ?
O1 C1 C2 109.0(3) . . ?
O2 C1 C2 111.0(3) . . ?
O1 C1 C9 117.7(3) . . ?
O2 C1 C9 107.2(3) . . ?
C2 C1 C9 104.7(3) . . ?
C7 C2 C3 120.7(4) . . ?
C7 C2 C1 111.5(3) . . ?
C3 C2 C1 127.7(3) . . ?
C2 C3 C4 118.0(4) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 118.1(4) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C2 C7 C6 121.5(4) . . ?
C2 C7 C8 111.0(3) . . ?
C6 C7 C8 127.4(4) . . ?
O3 C8 C7 126.6(4) . . ?
O3 C8 C9 124.7(4) . . ?
C7 C8 C9 108.6(3) . . ?
C16 C9 C10 116.7(3) . . ?
C16 C9 C8 112.7(3) . . ?
C10 C9 C8 106.8(3) . . ?
C16 C9 C1 115.8(3) . . ?
C10 C9 C1 99.7(3) . . ?
C8 C9 C1 103.5(3) . . ?
C15 C10 C11 119.9(3) . . ?
C15 C10 C9 109.3(3) . . ?
C11 C10 C9 130.8(3) . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 116.6(4) . . ?
C13 C14 H14 121.7 . . ?
C15 C14 H14 121.7 . . ?
O2 C15 C10 114.4(3) . . ?
O2 C15 C14 122.8(3) . . ?
C10 C15 C14 122.8(4) . . ?
C21 C16 C17 119.0(3) . . ?
C21 C16 C9 122.5(3) . . ?
C17 C16 C9 118.5(3) . . ?
C18 C17 C16 122.1(4) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 116.3(3) . . ?
C17 C18 C26 120.2(3) . . ?
C19 C18 C26 123.4(3) . . ?
O4 C19 C20 118.5(3) . . ?
O4 C19 C18 117.7(3) . . ?
C20 C19 C18 123.5(3) . . ?
C21 C20 C19 116.5(3) . . ?
C21 C20 C22 121.5(3) . . ?
C19 C20 C22 121.9(3) . . ?
C16 C21 C20 122.5(3) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C20 C22 C25 108.9(3) . . ?
C20 C22 C23 111.7(3) . . ?
C25 C22 C23 107.2(3) . . ?
C20 C22 C24 112.4(3) . . ?
C25 C22 C24 109.6(3) . . ?
C23 C22 C24 106.9(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C18 112.6(3) . . ?
C27 C26 C29 106.8(3) . . ?
C18 C26 C29 109.8(3) . . ?
C27 C26 C28 107.2(3) . . ?
C18 C26 C28 110.6(3) . . ?
C29 C26 C28 109.8(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.094


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

####################################################################### 
# 
# 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_inn-2nss-186-b_mo
_database_code_depnum_ccdc_archive 'CCDC 1994867'
loop_
_audit_author_name
_audit_author_address
'Pallabita Basu'
;Indian Institute of technology Bombay
India
;
_audit_update_record             
;
2020-04-04 deposited with the CCDC.	2020-07-07 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            'C29 H30 O4'
_chemical_formula_weight         442.53

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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.9040(6)
_cell_length_b                   11.4024(4)
_cell_length_c                   21.6619(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4916.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15993
_cell_measurement_theta_min      1.7860
_cell_measurement_theta_max      31.2308

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40196
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4323
_reflns_number_gt                3675
_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 2014/4 (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)+(0.0586P)²+1.4213P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4323
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_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
O001 O 0.44837(6) 0.13901(10) 0.35040(5) 0.0238(3) Uani 1 1 d . . . . .
O002 O 0.45996(7) 0.39635(11) 0.45354(5) 0.0300(3) Uani 1 1 d . . . . .
H002 H 0.470767 0.414714 0.489759 0.045 Uiso 1 1 calc R U . . .
O003 O 0.75073(7) 0.52853(11) 0.45522(6) 0.0357(3) Uani 1 1 d . . . . .
H003 H 0.786259 0.517130 0.435172 0.054 Uiso 1 1 calc R U . . .
O004 O 0.51227(7) 0.56550(11) 0.43161(5) 0.0335(3) Uani 1 1 d . . . . .
C005 C 0.62580(9) 0.36885(15) 0.36327(8) 0.0242(4) Uani 1 1 d . . . . .
H005 H 0.607495 0.367451 0.322771 0.029 Uiso 1 1 calc R U . . .
C006 C 0.63245(8) 0.28649(15) 0.46452(8) 0.0226(4) Uani 1 1 d . . . . .
H006 H 0.617662 0.230236 0.493885 0.027 Uiso 1 1 calc R U . . .
C007 C 0.68305(9) 0.36491(15) 0.48129(8) 0.0238(4) Uani 1 1 d . . . . .
C008 C 0.60275(8) 0.28771(14) 0.40609(8) 0.0215(4) Uani 1 1 d . . . . .
C009 C 0.49089(8) 0.23468(14) 0.35678(7) 0.0213(4) Uani 1 1 d . . . . .
C00A C 0.45225(9) -0.06276(15) 0.38789(8) 0.0263(4) Uani 1 1 d . . . . .
H00A H 0.410829 -0.084644 0.369387 0.032 Uiso 1 1 calc R U . . .
C00B C 0.47778(9) 0.04984(14) 0.38310(7) 0.0217(4) Uani 1 1 d . . . . .
C00C C 0.54633(8) 0.20847(14) 0.39111(7) 0.0207(4) Uani 1 1 d . . . . .
C00D C 0.46819(8) 0.33976(14) 0.32336(7) 0.0215(4) Uani 1 1 d . . . . .
C00E C 0.43043(9) 0.42366(16) 0.22700(8) 0.0284(4) Uani 1 1 d . . . . .
H00E H 0.415827 0.413290 0.185604 0.034 Uiso 1 1 calc R U . . .
C00F C 0.67464(9) 0.45223(15) 0.37718(8) 0.0256(4) Uani 1 1 d . . . . .
C00G C 0.68424(10) 0.26376(17) 0.58590(8) 0.0319(4) Uani 1 1 d . . . . .
H00B H 0.636804 0.282548 0.592918 0.048 Uiso 1 1 calc R U . . .
H00C H 0.707697 0.259608 0.625612 0.048 Uiso 1 1 calc R U . . .
H00D H 0.687724 0.187991 0.564784 0.048 Uiso 1 1 calc R U . . .
C00H C 0.70252(9) 0.44841(15) 0.43689(8) 0.0265(4) Uani 1 1 d . . . . .
C00I C 0.44802(9) 0.32756(16) 0.26197(8) 0.0263(4) Uani 1 1 d . . . . .
H00I H 0.446397 0.251617 0.243991 0.032 Uiso 1 1 calc R U . . .
C00J C 0.48296(9) 0.47361(14) 0.41568(8) 0.0231(4) Uani 1 1 d . . . . .
C00K C 0.49068(9) -0.14136(15) 0.42121(8) 0.0278(4) Uani 1 1 d . . . . .
H00K H 0.475459 -0.219835 0.425819 0.033 Uiso 1 1 calc R U . . .
C00L C 0.46931(9) 0.45239(15) 0.34918(7) 0.0222(4) Uani 1 1 d . . . . .
C00M C 0.53808(9) 0.08663(14) 0.40930(7) 0.0209(4) Uani 1 1 d . . . . .
C00N C 0.57591(9) 0.00496(15) 0.44283(8) 0.0243(4) Uani 1 1 d . . . . .
H00N H 0.617351 0.026674 0.461352 0.029 Uiso 1 1 calc R U . . .
C00O C 0.71634(9) 0.35955(16) 0.54575(8) 0.0268(4) Uani 1 1 d . . . . .
C00P C 0.43395(9) 0.53543(16) 0.25194(8) 0.0281(4) Uani 1 1 d . . . . .
H00P H 0.422900 0.601822 0.227471 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.55149(9) -0.10786(16) 0.44829(8) 0.0274(4) Uani 1 1 d . . . . .
H00Q H 0.576593 -0.164092 0.470981 0.033 Uiso 1 1 calc R U . . .
C00R C 0.45369(9) 0.54962(15) 0.31276(8) 0.0258(4) Uani 1 1 d . . . . .
H00R H 0.456632 0.626174 0.329854 0.031 Uiso 1 1 calc R U . . .
C00S C 0.79122(9) 0.32938(18) 0.53894(9) 0.0352(5) Uani 1 1 d . . . . .
H00F H 0.795869 0.253784 0.517843 0.053 Uiso 1 1 calc R U . . .
H00G H 0.811912 0.324557 0.579914 0.053 Uiso 1 1 calc R U . . .
H00H H 0.813619 0.390543 0.514730 0.053 Uiso 1 1 calc R U . . .
C00T C 0.70765(11) 0.47578(17) 0.58088(9) 0.0373(5) Uani 1 1 d . . . . .
H00J H 0.730581 0.538742 0.558426 0.056 Uiso 1 1 calc R U . . .
H00L H 0.727105 0.468325 0.622253 0.056 Uiso 1 1 calc R U . . .
H00M H 0.659720 0.494321 0.584345 0.056 Uiso 1 1 calc R U . . .
C00U C 0.69465(10) 0.54698(17) 0.32939(9) 0.0322(4) Uani 1 1 d . . . . .
C00V C 0.65684(11) 0.5296(2) 0.26829(10) 0.0416(5) Uani 1 1 d . . . . .
H00O H 0.667486 0.452055 0.251358 0.062 Uiso 1 1 calc R U . . .
H00S H 0.670521 0.590277 0.238847 0.062 Uiso 1 1 calc R U . . .
H00T H 0.608369 0.535211 0.275677 0.062 Uiso 1 1 calc R U . . .
C00W C 0.67563(12) 0.66966(18) 0.35336(11) 0.0464(6) Uani 1 1 d . . . . .
H00U H 0.627920 0.670771 0.364533 0.070 Uiso 1 1 calc R U . . .
H00V H 0.684044 0.727969 0.321036 0.070 Uiso 1 1 calc R U . . .
H00W H 0.702809 0.688346 0.389779 0.070 Uiso 1 1 calc R U . . .
C00X C 0.76992(11) 0.5396(2) 0.31332(11) 0.0487(6) Uani 1 1 d . . . . .
H00X H 0.796673 0.555323 0.350390 0.073 Uiso 1 1 calc R U . . .
H00Y H 0.780642 0.597801 0.281535 0.073 Uiso 1 1 calc R U . . .
H H 0.780341 0.460907 0.297828 0.073 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 1.371(2) . ?
O001 C009 1.387(2) . ?
O002 C00J 1.288(2) . ?
O002 H002 0.8400 . ?
O003 C00H 1.383(2) . ?
O003 H003 0.8400 . ?
O004 C00J 1.248(2) . ?
C005 C008 1.388(2) . ?
C005 C00F 1.393(2) . ?
C005 H005 0.9500 . ?
C006 C007 1.395(2) . ?
C006 C008 1.397(2) . ?
C006 H006 0.9500 . ?
C007 C00H 1.408(2) . ?
C007 C00O 1.547(2) . ?
C008 C00C 1.477(2) . ?
C009 C00C 1.364(2) . ?
C009 C00D 1.471(2) . ?
C00A C00B 1.385(2) . ?
C00A C00K 1.382(3) . ?
C00A H00A 0.9500 . ?
C00B C00M 1.392(2) . ?
C00C C00M 1.453(2) . ?
C00D C00I 1.396(2) . ?
C00D C00L 1.401(2) . ?
C00E C00I 1.377(2) . ?
C00E C00P 1.386(3) . ?
C00E H00E 0.9500 . ?
C00F C00H 1.408(3) . ?
C00F C00U 1.549(2) . ?
C00G C00O 1.535(3) . ?
C00G H00B 0.9800 . ?
C00G H00C 0.9800 . ?
C00G H00D 0.9800 . ?
C00I H00I 0.9500 . ?
C00J C00L 1.486(2) . ?
C00K C00Q 1.398(3) . ?
C00K H00K 0.9500 . ?
C00L C00R 1.396(2) . ?
C00M C00N 1.401(2) . ?
C00N C00Q 1.380(2) . ?
C00N H00N 0.9500 . ?
C00O C00S 1.537(3) . ?
C00O C00T 1.538(3) . ?
C00P C00R 1.384(2) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00F 0.9800 . ?
C00S H00G 0.9800 . ?
C00S H00H 0.9800 . ?
C00T H00J 0.9800 . ?
C00T H00L 0.9800 . ?
C00T H00M 0.9800 . ?
C00U C00V 1.535(3) . ?
C00U C00X 1.540(3) . ?
C00U C00W 1.539(3) . ?
C00V H00O 0.9800 . ?
C00V H00S 0.9800 . ?
C00V H00T 0.9800 . ?
C00W H00U 0.9800 . ?
C00W H00V 0.9800 . ?
C00W H00W 0.9800 . ?
C00X H00X 0.9800 . ?
C00X H00Y 0.9800 . ?
C00X H 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
C00B O001 C009 105.74(13) . . ?
C00J O002 H002 109.5 . . ?
C00H O003 H003 109.5 . . ?
C008 C005 C00F 122.76(16) . . ?
C008 C005 H005 118.6 . . ?
C00F C005 H005 118.6 . . ?
C007 C006 C008 122.34(15) . . ?
C007 C006 H006 118.8 . . ?
C008 C006 H006 118.8 . . ?
C006 C007 C00H 117.03(15) . . ?
C006 C007 C00O 121.27(15) . . ?
C00H C007 C00O 121.70(15) . . ?
C005 C008 C006 118.18(15) . . ?
C005 C008 C00C 120.80(15) . . ?
C006 C008 C00C 120.96(14) . . ?
C00C C009 O001 112.06(14) . . ?
C00C C009 C00D 134.06(15) . . ?
O001 C009 C00D 113.83(14) . . ?
C00B C00A C00K 115.93(17) . . ?
C00B C00A H00A 122.0 . . ?
C00K C00A H00A 122.0 . . ?
O001 C00B C00A 124.74(16) . . ?
O001 C00B C00M 110.81(14) . . ?
C00A C00B C00M 124.42(16) . . ?
C009 C00C C00M 105.42(15) . . ?
C009 C00C C008 126.92(15) . . ?
C00M C00C C008 127.65(15) . . ?
C00I C00D C00L 118.44(15) . . ?
C00I C00D C009 118.42(15) . . ?
C00L C00D C009 123.05(14) . . ?
C00I C00E C00P 120.28(16) . . ?
C00I C00E H00E 119.9 . . ?
C00P C00E H00E 119.9 . . ?
C005 C00F C00H 116.92(15) . . ?
C005 C00F C00U 120.74(16) . . ?
C00H C00F C00U 122.30(16) . . ?
C00O C00G H00B 109.5 . . ?
C00O C00G H00C 109.5 . . ?
H00B C00G H00C 109.5 . . ?
C00O C00G H00D 109.5 . . ?
H00B C00G H00D 109.5 . . ?
H00C C00G H00D 109.5 . . ?
O003 C00H C007 116.21(15) . . ?
O003 C00H C00F 121.11(15) . . ?
C007 C00H C00F 122.68(16) . . ?
C00E C00I C00D 121.18(16) . . ?
C00E C00I H00I 119.4 . . ?
C00D C00I H00I 119.4 . . ?
O004 C00J O002 124.36(15) . . ?
O004 C00J C00L 119.37(15) . . ?
O002 C00J C00L 116.17(15) . . ?
C00A C00K C00Q 121.41(16) . . ?
C00A C00K H00K 119.3 . . ?
C00Q C00K H00K 119.3 . . ?
C00R C00L C00D 119.93(15) . . ?
C00R C00L C00J 117.35(15) . . ?
C00D C00L C00J 122.64(15) . . ?
C00B C00M C00N 118.32(15) . . ?
C00B C00M C00C 105.95(14) . . ?
C00N C00M C00C 135.68(16) . . ?
C00Q C00N C00M 118.34(16) . . ?
C00Q C00N H00N 120.8 . . ?
C00M C00N H00N 120.8 . . ?
C00G C00O C00S 107.38(15) . . ?
C00G C00O C00T 106.61(15) . . ?
C00S C00O C00T 110.46(16) . . ?
C00G C00O C007 111.17(14) . . ?
C00S C00O C007 109.74(15) . . ?
C00T C00O C007 111.37(15) . . ?
C00R C00P C00E 119.53(16) . . ?
C00R C00P H00P 120.2 . . ?
C00E C00P H00P 120.2 . . ?
C00N C00Q C00K 121.57(17) . . ?
C00N C00Q H00Q 119.2 . . ?
C00K C00Q H00Q 119.2 . . ?
C00P C00R C00L 120.55(16) . . ?
C00P C00R H00R 119.7 . . ?
C00L C00R H00R 119.7 . . ?
C00O C00S H00F 109.5 . . ?
C00O C00S H00G 109.5 . . ?
H00F C00S H00G 109.5 . . ?
C00O C00S H00H 109.5 . . ?
H00F C00S H00H 109.5 . . ?
H00G C00S H00H 109.5 . . ?
C00O C00T H00J 109.5 . . ?
C00O C00T H00L 109.5 . . ?
H00J C00T H00L 109.5 . . ?
C00O C00T H00M 109.5 . . ?
H00J C00T H00M 109.5 . . ?
H00L C00T H00M 109.5 . . ?
C00V C00U C00X 105.96(17) . . ?
C00V C00U C00W 106.73(16) . . ?
C00X C00U C00W 111.42(18) . . ?
C00V C00U C00F 111.10(15) . . ?
C00X C00U C00F 111.28(15) . . ?
C00W C00U C00F 110.19(16) . . ?
C00U C00V H00O 109.5 . . ?
C00U C00V H00S 109.5 . . ?
H00O C00V H00S 109.5 . . ?
C00U C00V H00T 109.5 . . ?
H00O C00V H00T 109.5 . . ?
H00S C00V H00T 109.5 . . ?
C00U C00W H00U 109.5 . . ?
C00U C00W H00V 109.5 . . ?
H00U C00W H00V 109.5 . . ?
C00U C00W H00W 109.5 . . ?
H00U C00W H00W 109.5 . . ?
H00V C00W H00W 109.5 . . ?
C00U C00X H00X 109.5 . . ?
C00U C00X H00Y 109.5 . . ?
H00X C00X H00Y 109.5 . . ?
C00U C00X H 109.5 . . ?
H00X C00X H 109.5 . . ?
H00Y C00X H 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
C008 C006 C007 C00H 1.3(3) . . . . ?
C008 C006 C007 C00O -178.41(16) . . . . ?
C00F C005 C008 C006 -3.3(3) . . . . ?
C00F C005 C008 C00C 174.06(16) . . . . ?
C007 C006 C008 C005 1.3(3) . . . . ?
C007 C006 C008 C00C -176.07(16) . . . . ?
C00B O001 C009 C00C 1.19(17) . . . . ?
C00B O001 C009 C00D 178.81(13) . . . . ?
C009 O001 C00B C00A -178.73(16) . . . . ?
C009 O001 C00B C00M -0.66(17) . . . . ?
C00K C00A C00B O001 177.73(15) . . . . ?
C00K C00A C00B C00M -0.1(3) . . . . ?
O001 C009 C00C C00M -1.21(18) . . . . ?
C00D C009 C00C C00M -178.18(17) . . . . ?
O001 C009 C00C C008 178.51(14) . . . . ?
C00D C009 C00C C008 1.5(3) . . . . ?
C005 C008 C00C C009 -36.7(3) . . . . ?
C006 C008 C00C C009 140.57(18) . . . . ?
C005 C008 C00C C00M 142.96(17) . . . . ?
C006 C008 C00C C00M -39.8(2) . . . . ?
C00C C009 C00D C00I 129.2(2) . . . . ?
O001 C009 C00D C00I -47.8(2) . . . . ?
C00C C009 C00D C00L -47.2(3) . . . . ?
O001 C009 C00D C00L 135.82(16) . . . . ?
C008 C005 C00F C00H 2.5(3) . . . . ?
C008 C005 C00F C00U -175.19(16) . . . . ?
C006 C007 C00H O003 177.37(16) . . . . ?
C00O C007 C00H O003 -2.9(2) . . . . ?
C006 C007 C00H C00F -2.0(3) . . . . ?
C00O C007 C00H C00F 177.65(16) . . . . ?
C005 C00F C00H O003 -179.18(16) . . . . ?
C00U C00F C00H O003 -1.5(3) . . . . ?
C005 C00F C00H C007 0.2(3) . . . . ?
C00U C00F C00H C007 177.90(17) . . . . ?
C00P C00E C00I C00D 1.5(3) . . . . ?
C00L C00D C00I C00E 0.9(3) . . . . ?
C009 C00D C00I C00E -175.71(16) . . . . ?
C00B C00A C00K C00Q 0.1(3) . . . . ?
C00I C00D C00L C00R -3.1(3) . . . . ?
C009 C00D C00L C00R 173.30(16) . . . . ?
C00I C00D C00L C00J 173.38(16) . . . . ?
C009 C00D C00L C00J -10.2(3) . . . . ?
O004 C00J C00L C00R -35.3(2) . . . . ?
O002 C00J C00L C00R 141.23(17) . . . . ?
O004 C00J C00L C00D 148.11(17) . . . . ?
O002 C00J C00L C00D -35.4(2) . . . . ?
O001 C00B C00M C00N -178.02(14) . . . . ?
C00A C00B C00M C00N 0.1(3) . . . . ?
O001 C00B C00M C00C -0.04(18) . . . . ?
C00A C00B C00M C00C 178.03(16) . . . . ?
C009 C00C C00M C00B 0.75(18) . . . . ?
C008 C00C C00M C00B -178.97(16) . . . . ?
C009 C00C C00M C00N 178.19(19) . . . . ?
C008 C00C C00M C00N -1.5(3) . . . . ?
C00B C00M C00N C00Q -0.1(2) . . . . ?
C00C C00M C00N C00Q -177.30(18) . . . . ?
C006 C007 C00O C00G -2.3(2) . . . . ?
C00H C007 C00O C00G 177.98(16) . . . . ?
C006 C007 C00O C00S 116.29(18) . . . . ?
C00H C007 C00O C00S -63.4(2) . . . . ?
C006 C007 C00O C00T -121.08(18) . . . . ?
C00H C007 C00O C00T 59.2(2) . . . . ?
C00I C00E C00P C00R -1.6(3) . . . . ?
C00M C00N C00Q C00K 0.1(3) . . . . ?
C00A C00K C00Q C00N -0.2(3) . . . . ?
C00E C00P C00R C00L -0.7(3) . . . . ?
C00D C00L C00R C00P 3.1(3) . . . . ?
C00J C00L C00R C00P -173.61(16) . . . . ?
C005 C00F C00U C00V -2.7(2) . . . . ?
C00H C00F C00U C00V 179.66(17) . . . . ?
C005 C00F C00U C00X -120.5(2) . . . . ?
C00H C00F C00U C00X 61.8(2) . . . . ?
C005 C00F C00U C00W 115.34(19) . . . . ?
C00H C00F C00U C00W -62.3(2) . . . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_inn-pb-263_mo_sq
_database_code_depnum_ccdc_archive 'CCDC 1994868'
loop_
_audit_author_name
_audit_author_address
'Pallabita Basu'
;Indian Institute of technology Bombay
India
;
_audit_update_record             
;
2020-04-04 deposited with the CCDC.	2020-07-07 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            'C30 H30 O4'
_chemical_formula_weight         454.54

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6480(7)
_cell_length_b                   17.1737(13)
_cell_length_c                   18.0840(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.244(8)
_cell_angle_gamma                90
_cell_volume                     2658.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3184
_cell_measurement_theta_min      2.2720
_cell_measurement_theta_max      27.1160

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9515
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.643
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             4596
_reflns_number_gt                2657
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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)+(0.1390P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4596
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2710
_refine_ls_wR_factor_gt          0.1989
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
O2 O 0.4916(3) 0.48848(15) 0.35157(15) 0.0267(7) Uani 1 1 d . . . . .
O1 O 0.3102(3) 0.58698(14) 0.34801(15) 0.0278(7) Uani 1 1 d . . . . .
O4 O 0.3643(3) 0.18628(15) 0.54143(15) 0.0327(7) Uani 1 1 d . . . . .
O3 O 0.6391(3) 0.44446(17) 0.26773(17) 0.0390(8) Uani 1 1 d . . . . .
C8 C 0.2870(4) 0.4827(2) 0.4316(2) 0.0206(9) Uani 1 1 d . . . . .
C6 C 0.2537(4) 0.5569(2) 0.4664(2) 0.0229(9) Uani 1 1 d . . . . .
C7 C 0.2067(4) 0.5795(2) 0.5339(2) 0.0265(9) Uani 1 1 d . . . . .
H7 H 0.1916 0.5416 0.5704 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2920(4) 0.4066(2) 0.4584(2) 0.0229(9) Uani 1 1 d . . . . .
C5 C 0.2722(4) 0.6149(2) 0.4142(2) 0.0248(9) Uani 1 1 d . . . . .
C22 C 0.2639(4) 0.3876(2) 0.5326(2) 0.0233(9) Uani 1 1 d . . . . .
H22 H 0.2339 0.4284 0.5631 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3315(4) 0.2670(2) 0.4335(2) 0.0219(9) Uani 1 1 d . . . . .
C2 C 0.1821(4) 0.6582(2) 0.5475(2) 0.0255(9) Uani 1 1 d . . . . .
C9 C 0.3283(4) 0.5043(2) 0.3552(2) 0.0229(9) Uani 1 1 d . . . . .
C21 C 0.2780(4) 0.3145(2) 0.5616(2) 0.0217(9) Uani 1 1 d . . . . .
C27 C 0.2523(4) 0.2970(2) 0.6418(2) 0.0235(9) Uani 1 1 d . . . . .
C3 C 0.2055(4) 0.7140(2) 0.4936(2) 0.0275(9) Uani 1 1 d . . . . .
H3 H 0.1899 0.7675 0.5038 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3372(5) 0.2279(2) 0.2982(2) 0.0337(10) Uani 1 1 d . . . . .
H25A H 0.2404 0.2573 0.2839 0.051 Uiso 1 1 calc R U . . .
H25B H 0.3390 0.1829 0.2649 0.051 Uiso 1 1 calc R U . . .
H25C H 0.4270 0.2615 0.2939 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3453(4) 0.1996(2) 0.3795(2) 0.0258(9) Uani 1 1 d . . . . .
C18 C 0.3223(4) 0.3427(2) 0.4102(2) 0.0251(9) Uani 1 1 d . . . . .
H18 H 0.3364 0.3539 0.3602 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4104(4) 0.2823(2) 0.6905(2) 0.0323(10) Uani 1 1 d . . . . .
H29A H 0.4656 0.2404 0.6684 0.048 Uiso 1 1 calc R U . . .
H29B H 0.3929 0.2673 0.7409 0.048 Uiso 1 1 calc R U . . .
H29C H 0.4734 0.3299 0.6931 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2505(4) 0.6935(2) 0.4260(2) 0.0267(9) Uani 1 1 d . . . . .
H4 H 0.2657 0.7313 0.3894 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3267(4) 0.2513(2) 0.5143(2) 0.0235(9) Uani 1 1 d . . . . .
C1 C 0.1284(5) 0.6834(2) 0.6204(2) 0.0360(11) Uani 1 1 d . . . . .
H1A H 0.0203 0.6665 0.6209 0.054 Uiso 1 1 calc R U . . .
H1B H 0.1344 0.7403 0.6247 0.054 Uiso 1 1 calc R U . . .
H1C H 0.1960 0.6597 0.6626 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1747(5) 0.3661(2) 0.6772(2) 0.0348(10) Uani 1 1 d . . . . .
H28A H 0.2439 0.4115 0.6799 0.052 Uiso 1 1 calc R U . . .
H28B H 0.1559 0.3518 0.7276 0.052 Uiso 1 1 calc R U . . .
H28C H 0.0751 0.3787 0.6465 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3540(4) 0.4436(2) 0.2400(2) 0.0249(9) Uani 1 1 d . . . . .
C16 C 0.5119(5) 0.4568(2) 0.2834(2) 0.0292(10) Uani 1 1 d . . . . .
C10 C 0.2451(4) 0.4681(2) 0.2839(2) 0.0239(9) Uani 1 1 d . . . . .
C14 C 0.3115(5) 0.4118(2) 0.1703(2) 0.0314(10) Uani 1 1 d . . . . .
H14 H 0.3883 0.3959 0.1407 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1531(5) 0.4037(2) 0.1441(3) 0.0380(11) Uani 1 1 d . . . . .
H13 H 0.1199 0.3812 0.0965 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0438(5) 0.4286(2) 0.1881(3) 0.0372(11) Uani 1 1 d . . . . .
H12 H -0.0640 0.4231 0.1693 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2103(5) 0.1424(2) 0.3815(2) 0.0354(10) Uani 1 1 d . . . . .
H24A H 0.2122 0.1228 0.4325 0.053 Uiso 1 1 calc R U . . .
H24B H 0.2213 0.0987 0.3478 0.053 Uiso 1 1 calc R U . . .
H24C H 0.1109 0.1691 0.3656 0.053 Uiso 1 1 calc R U . . .
C26 C 0.5028(5) 0.1558(2) 0.3990(3) 0.0366(11) Uani 1 1 d . . . . .
H26A H 0.5894 0.1921 0.3966 0.055 Uiso 1 1 calc R U . . .
H26B H 0.5083 0.1134 0.3631 0.055 Uiso 1 1 calc R U . . .
H26C H 0.5101 0.1342 0.4495 0.055 Uiso 1 1 calc R U . . .
C11 C 0.0854(4) 0.4617(2) 0.2592(2) 0.0311(10) Uani 1 1 d . . . . .
H11 H 0.0093 0.4787 0.2887 0.037 Uiso 1 1 calc R U . . .
C30 C 0.1451(5) 0.2267(2) 0.6449(2) 0.0319(10) Uani 1 1 d . . . . .
H30A H 0.0419 0.2382 0.6171 0.048 Uiso 1 1 calc R U . . .
H30B H 0.1349 0.2152 0.6971 0.048 Uiso 1 1 calc R U . . .
H30C H 0.1898 0.1815 0.6226 0.048 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 C16 1.382(5) . ?
O2 C9 1.449(4) . ?
O1 C5 1.372(4) . ?
O1 C9 1.433(4) . ?
O4 C20 1.244(4) . ?
O3 C16 1.194(4) . ?
C8 C17 1.393(5) . ?
C8 C6 1.468(5) . ?
C8 C9 1.521(5) . ?
C6 C7 1.395(5) . ?
C6 C5 1.399(5) . ?
C7 C2 1.395(5) . ?
C7 H7 0.9500 . ?
C17 C22 1.436(5) . ?
C17 C18 1.448(5) . ?
C5 C4 1.382(5) . ?
C22 C21 1.359(5) . ?
C22 H22 0.9500 . ?
C19 C18 1.366(5) . ?
C19 C20 1.493(5) . ?
C19 C23 1.531(5) . ?
C2 C3 1.403(5) . ?
C2 C1 1.522(5) . ?
C9 C10 1.518(5) . ?
C21 C20 1.480(5) . ?
C21 C27 1.528(5) . ?
C27 C30 1.529(5) . ?
C27 C29 1.537(5) . ?
C27 C28 1.546(5) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C25 C23 1.541(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 C24 1.530(5) . ?
C23 C26 1.551(5) . ?
C18 H18 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C4 H4 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 C14 1.375(5) . ?
C15 C10 1.382(5) . ?
C15 C16 1.491(5) . ?
C10 C11 1.393(5) . ?
C14 C13 1.391(6) . ?
C14 H14 0.9500 . ?
C13 C12 1.387(6) . ?
C13 H13 0.9500 . ?
C12 C11 1.405(6) . ?
C12 H12 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11 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
C16 O2 C9 111.3(3) . . ?
C5 O1 C9 107.7(3) . . ?
C17 C8 C6 131.5(4) . . ?
C17 C8 C9 123.0(3) . . ?
C6 C8 C9 105.3(3) . . ?
C7 C6 C5 117.9(3) . . ?
C7 C6 C8 135.8(4) . . ?
C5 C6 C8 106.3(3) . . ?
C6 C7 C2 119.7(4) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C8 C17 C22 122.5(3) . . ?
C8 C17 C18 120.1(4) . . ?
C22 C17 C18 117.4(3) . . ?
O1 C5 C4 122.1(4) . . ?
O1 C5 C6 113.9(3) . . ?
C4 C5 C6 124.0(4) . . ?
C21 C22 C17 123.5(4) . . ?
C21 C22 H22 118.2 . . ?
C17 C22 H22 118.2 . . ?
C18 C19 C20 117.7(3) . . ?
C18 C19 C23 122.0(4) . . ?
C20 C19 C23 120.3(3) . . ?
C7 C2 C3 119.9(4) . . ?
C7 C2 C1 120.1(4) . . ?
C3 C2 C1 120.0(4) . . ?
O1 C9 O2 106.0(3) . . ?
O1 C9 C10 107.2(3) . . ?
O2 C9 C10 103.4(3) . . ?
O1 C9 C8 106.7(3) . . ?
O2 C9 C8 110.7(3) . . ?
C10 C9 C8 121.8(3) . . ?
C22 C21 C20 118.2(4) . . ?
C22 C21 C27 122.0(3) . . ?
C20 C21 C27 119.7(3) . . ?
C21 C27 C30 111.2(3) . . ?
C21 C27 C29 109.7(3) . . ?
C30 C27 C29 110.1(3) . . ?
C21 C27 C28 111.9(3) . . ?
C30 C27 C28 106.8(3) . . ?
C29 C27 C28 107.0(3) . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C23 C19 109.9(3) . . ?
C24 C23 C25 107.2(3) . . ?
C19 C23 C25 111.9(3) . . ?
C24 C23 C26 109.4(3) . . ?
C19 C23 C26 111.6(3) . . ?
C25 C23 C26 106.8(3) . . ?
C19 C18 C17 122.9(4) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
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 . . ?
C3 C4 C5 116.6(4) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
O4 C20 C21 120.8(4) . . ?
O4 C20 C19 120.3(3) . . ?
C21 C20 C19 118.9(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C15 C10 122.2(4) . . ?
C14 C15 C16 130.3(4) . . ?
C10 C15 C16 107.4(4) . . ?
O3 C16 O2 121.4(4) . . ?
O3 C16 C15 130.8(4) . . ?
O2 C16 C15 107.8(3) . . ?
C15 C10 C11 121.2(4) . . ?
C15 C10 C9 109.5(3) . . ?
C11 C10 C9 129.2(4) . . ?
C15 C14 C13 118.2(4) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C12 C11 122.9(4) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C11 C12 115.9(4) . . ?
C10 C11 H11 122.1 . . ?
C12 C11 H11 122.1 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.129



