# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_FAK_VCI244_090718
_database_code_depnum_ccdc_archive 'CCDC 1870182'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;


_cell_special_details            ?
#Added by publCIF


_chemical_name_systematic        ?
_chemical_name_common            VCl244
_chemical_formula_moiety         'C33 H35 N O6'
_chemical_formula_sum            'C33 H35 N O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         541.62
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.900(3)
_cell_length_b                   34.441(10)
_cell_length_c                   9.602(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.727(10)
_cell_angle_gamma                90
_cell_volume                     2924.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5991
_cell_measurement_theta_min      2.5250
_cell_measurement_theta_max      23.2452
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.702
_exptl_crystal_size_mid          0.528
_exptl_crystal_size_min          0.072
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152

_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            30621
_diffrn_reflns_av_R_equivalents  0.1716
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             4190
_reflns_number_gt                2414
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1736
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_number_reflns         4190
_refine_ls_number_parameters     365
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+3.6355P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 800 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(10)

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'

_computing_data_collection       'Bruker D8 Quest Eco'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  publCIF

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.4373(8) 0.42544(19) 0.7409(9) 0.067(2) Uani d . . . 1 . .
C C1 0.3108(13) 0.4112(3) 0.7507(14) 0.062(3) Uani d . . . 1 . .
N N1 0.4888(9) 0.3953(2) 0.6721(9) 0.055(2) Uani d . . . 1 . .
O O2 0.2483(9) 0.4311(2) 0.8027(10) 0.075(2) Uani d . . . 1 . .
C C2 0.2865(12) 0.3690(3) 0.6983(12) 0.049(3) Uani d . . . 1 . .
O O3 0.6821(8) 0.4356(2) 0.7262(9) 0.075(2) Uani d . . . 1 . .
C C3 0.4421(11) 0.3581(3) 0.7119(13) 0.057(3) Uani d . . . 1 . .
H H3A 0.5108 0.3499 0.8168 0.068 Uiso calc U . R 1 . .
H H3B 0.4346 0.3378 0.6387 0.068 Uiso calc U . R 1 . .
O O4 0.7117(9) 0.3707(2) 0.7031(11) 0.079(3) Uani d . . . 1 . .
C C4 0.6419(14) 0.3989(4) 0.7051(15) 0.069(3) Uani d . . . 1 . .
O O6 0.1451(10) 0.4427(2) 0.4410(11) 0.088(3) Uani d . . . 1 . .
C C6 0.9543(16) 0.4280(6) 0.9008(18) 0.132(6) Uani d . . . 1 . .
H H6A 0.955 0.4005 0.8862 0.197 Uiso calc U . R 1 . .
H H6B 0.9289 0.4334 0.9844 0.197 Uiso calc U . R 1 . .
H H6C 1.0526 0.4384 0.9261 0.197 Uiso calc U . R 1 . .
O O5 0.2554(9) 0.4305(2) 0.2883(10) 0.072(2) Uani d . . . 1 . .
C C5 0.8394(15) 0.4465(3) 0.7537(19) 0.082(4) Uani d . . . 1 . .
C C8 0.8569(14) 0.4355(4) 0.6079(16) 0.094(4) Uani d . . . 1 . .
H H8A 0.7765 0.447 0.5177 0.141 Uiso calc U . R 1 . .
H H8B 0.8527 0.4077 0.5965 0.141 Uiso calc U . R 1 . .
H H8C 0.9523 0.4448 0.6182 0.141 Uiso calc U . R 1 . .
C C7 0.825(2) 0.4902(4) 0.757(3) 0.148(8) Uani d . . . 1 . .
H H7A 0.9172 0.502 0.7671 0.222 Uiso calc U . R 1 . .
H H7B 0.8078 0.4975 0.8438 0.222 Uiso calc U . R 1 . .
H H7C 0.7423 0.4987 0.6618 0.222 Uiso calc U . R 1 . .
C C9 0.2455(13) 0.3471(3) 0.8120(13) 0.055(3) Uani d . . . 1 . .
H H9A 0.3237 0.3519 0.917 0.066 Uiso calc U . R 1 . .
H H9B 0.1518 0.3577 0.8048 0.066 Uiso calc U . R 1 . .
C C11 0.3478(13) 0.2796(3) 0.8278(12) 0.059(3) Uani d . . . 1 . .
H H11 0.4446 0.2902 0.8718 0.07 Uiso calc U . R 1 . .
C C10 0.2270(14) 0.3043(3) 0.7869(12) 0.052(3) Uani d . . . 1 . .
C C14 0.0672(13) 0.2475(3) 0.7038(13) 0.058(3) Uani d . . . 1 . .
H H14 -0.0291 0.2367 0.6643 0.069 Uiso calc U . R 1 . .
C C15 0.0833(14) 0.2874(3) 0.7222(13) 0.057(3) Uani d . . . 1 . .
H H15 -0.0019 0.3031 0.6912 0.068 Uiso calc U . R 1 . .
C C16 0.1716(13) 0.1804(3) 0.7213(12) 0.060(3) Uani d . . . 1 . .
C C17 0.2619(13) 0.1592(3) 0.6733(12) 0.066(3) Uani d . . . 1 . .
H H17 0.3368 0.1719 0.6577 0.079 Uiso calc U . R 1 . .
C C18 0.2443(16) 0.1201(4) 0.6481(16) 0.090(4) Uani d . . . 1 . .
H H18 0.3048 0.1066 0.6134 0.108 Uiso calc U . R 1 . .
C C19 0.1371(18) 0.1011(4) 0.6744(16) 0.087(4) Uani d . . . 1 . .
H H19 0.1243 0.0744 0.6573 0.104 Uiso calc U . R 1 . .
C C20 0.0484(15) 0.1209(4) 0.7256(17) 0.089(4) Uani d . . . 1 . .
H H20 -0.0229 0.1076 0.7455 0.107 Uiso calc U . R 1 . .
C C21 0.0643(14) 0.1605(4) 0.7479(14) 0.077(4) Uani d . . . 1 . .
H H21 0.0023 0.1738 0.781 0.093 Uiso calc U . R 1 . .
C C22 0.1547(11) 0.3655(3) 0.5310(12) 0.053(3) Uani d . . . 1 . .
H H22A 0.1207 0.3388 0.5145 0.064 Uiso calc U . R 1 . .
H H22B 0.0712 0.3812 0.526 0.064 Uiso calc U . R 1 . .
C C23 0.1881(11) 0.3776(3) 0.3967(13) 0.052(3) Uani d . . . 1 . .
C C24 0.2006(12) 0.3535(3) 0.2949(13) 0.056(3) Uani d . . . 1 . .
H H24 0.217 0.3661 0.2181 0.067 Uiso calc U . R 1 . .
C C25 0.1937(11) 0.3111(3) 0.2793(14) 0.052(3) Uani d . . . 1 . .
C C26 0.2381(12) 0.2849(3) 0.3993(13) 0.058(3) Uani d . . . 1 . .
H H26 0.2701 0.2942 0.5002 0.069 Uiso calc U . R 1 . .
C C27 0.2374(14) 0.2453(3) 0.3769(17) 0.070(4) Uani d . . . 1 . .
H H27 0.2688 0.2285 0.4616 0.084 Uiso calc U . R 1 . .
C C28 0.1905(14) 0.2308(4) 0.2298(16) 0.066(3) Uani d . . . 1 . .
H H28 0.1906 0.2042 0.2131 0.08 Uiso calc U . R 1 . .
C C29 0.1440(14) 0.2560(4) 0.1091(15) 0.074(4) Uani d . . . 1 . .
H H29 0.1095 0.2464 0.0082 0.089 Uiso calc U . R 1 . .
C C30 0.1465(13) 0.2958(4) 0.1322(15) 0.068(3) Uani d . . . 1 . .
H H30 0.1159 0.3124 0.047 0.082 Uiso calc U . R 1 . .
C C31 0.1916(14) 0.4198(3) 0.3787(14) 0.064(3) Uani d . . . 1 . .
C C33 0.386(3) 0.4778(5) 0.232(4) 0.257(16) Uani d . . . 1 . .
H H33A 0.3592 0.4663 0.1321 0.385 Uiso calc U . R 1 . .
H H33B 0.4765 0.4659 0.309 0.385 Uiso calc U . R 1 . .
H H33C 0.4028 0.5051 0.2277 0.385 Uiso calc U . R 1 . .
C C32 0.2718(15) 0.4723(3) 0.2717(17) 0.082(4) Uani d . . . 1 . .
H H32A 0.1784 0.4829 0.1915 0.098 Uiso calc U . R 1 . .
H H32B 0.2946 0.4854 0.3691 0.098 Uiso calc U . R 1 . .
C C13 0.1901(13) 0.2232(3) 0.7426(12) 0.051(3) Uani d . . . 1 . .
C C12 0.3322(13) 0.2397(3) 0.8065(13) 0.061(3) Uani d . . . 1 . .
H H12 0.4174 0.2242 0.8353 0.074 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.387(12) ?
O1 N1 . 1.442(9) ?
C1 O2 . 1.174(12) ?
C1 C2 . 1.522(14) ?
N1 C4 . 1.408(13) ?
N1 C3 . 1.469(11) ?
C2 C9 . 1.523(13) ?
C2 C3 . 1.533(13) ?
C2 C22 . 1.553(14) ?
O3 C4 . 1.313(12) ?
O3 C5 . 1.505(13) ?
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
O4 C4 . 1.198(13) ?
O6 C31 . 1.199(13) ?
C6 C5 . 1.50(2) ?
C6 H6A . 0.96 ?
C6 H6B . 0.96 ?
C6 H6C . 0.96 ?
O5 C31 . 1.334(13) ?
O5 C32 . 1.467(12) ?
C5 C7 . 1.512(15) ?
C5 C8 . 1.534(17) ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?
C7 H7A . 0.96 ?
C7 H7B . 0.96 ?
C7 H7C . 0.96 ?
C9 C10 . 1.494(13) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C11 C10 . 1.371(14) ?
C11 C12 . 1.388(14) ?
C11 H11 . 0.93 ?
C10 C15 . 1.396(15) ?
C14 C13 . 1.383(14) ?
C14 C15 . 1.388(14) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 C21 . 1.382(14) ?
C16 C17 . 1.386(15) ?
C16 C13 . 1.486(15) ?
C17 C18 . 1.364(15) ?
C17 H17 . 0.93 ?
C18 C19 . 1.364(17) ?
C18 H18 . 0.93 ?
C19 C20 . 1.367(16) ?
C19 H19 . 0.93 ?
C20 C21 . 1.376(16) ?
C20 H20 . 0.93 ?
C21 H21 . 0.93 ?
C22 C23 . 1.525(13) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C23 C24 . 1.329(13) ?
C23 C31 . 1.468(15) ?
C24 C25 . 1.466(14) ?
C24 H24 . 0.93 ?
C25 C26 . 1.373(13) ?
C25 C30 . 1.379(14) ?
C26 C27 . 1.380(14) ?
C26 H26 . 0.93 ?
C27 C28 . 1.368(16) ?
C27 H27 . 0.93 ?
C28 C29 . 1.353(15) ?
C28 H28 . 0.93 ?
C29 C30 . 1.386(15) ?
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
C33 C32 . 1.356(18) ?
C33 H33A . 0.96 ?
C33 H33B . 0.96 ?
C33 H33C . 0.96 ?
C32 H32A . 0.97 ?
C32 H32B . 0.97 ?
C13 C12 . 1.380(15) ?
C12 H12 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 N1 . . 107.0(8) ?
O2 C1 O1 . . 119.2(10) ?
O2 C1 C2 . . 131.5(11) ?
O1 C1 C2 . . 109.2(10) ?
C4 N1 O1 . . 113.5(8) ?
C4 N1 C3 . . 116.9(8) ?
O1 N1 C3 . . 106.9(7) ?
C1 C2 C9 . . 106.8(8) ?
C1 C2 C3 . . 101.7(8) ?
C9 C2 C3 . . 113.5(9) ?
C1 C2 C22 . . 110.4(8) ?
C9 C2 C22 . . 109.4(8) ?
C3 C2 C22 . . 114.5(8) ?
C4 O3 C5 . . 119.0(9) ?
N1 C3 C2 . . 100.8(7) ?
N1 C3 H3A . . 111.6 ?
C2 C3 H3A . . 111.6 ?
N1 C3 H3B . . 111.6 ?
C2 C3 H3B . . 111.6 ?
H3A C3 H3B . . 109.4 ?
O4 C4 O3 . . 130.3(11) ?
O4 C4 N1 . . 119.6(11) ?
O3 C4 N1 . . 110.0(10) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C31 O5 C32 . . 116.7(9) ?
C6 C5 O3 . . 110.3(11) ?
C6 C5 C7 . . 116.1(14) ?
O3 C5 C7 . . 98.9(10) ?
C6 C5 C8 . . 114.0(11) ?
O3 C5 C8 . . 108.1(10) ?
C7 C5 C8 . . 108.3(13) ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C10 C9 C2 . . 115.2(8) ?
C10 C9 H9A . . 108.5 ?
C2 C9 H9A . . 108.5 ?
C10 C9 H9B . . 108.5 ?
C2 C9 H9B . . 108.5 ?
H9A C9 H9B . . 107.5 ?
C10 C11 C12 . . 123.1(11) ?
C10 C11 H11 . . 118.5 ?
C12 C11 H11 . . 118.5 ?
C11 C10 C15 . . 117.0(10) ?
C11 C10 C9 . . 122.5(11) ?
C15 C10 C9 . . 120.5(11) ?
C13 C14 C15 . . 121.9(11) ?
C13 C14 H14 . . 119.0 ?
C15 C14 H14 . . 119.0 ?
C14 C15 C10 . . 120.3(11) ?
C14 C15 H15 . . 119.9 ?
C10 C15 H15 . . 119.9 ?
C21 C16 C17 . . 117.6(11) ?
C21 C16 C13 . . 121.7(11) ?
C17 C16 C13 . . 120.7(11) ?
C18 C17 C16 . . 122.0(12) ?
C18 C17 H17 . . 119.0 ?
C16 C17 H17 . . 119.0 ?
C19 C18 C17 . . 119.3(13) ?
C19 C18 H18 . . 120.3 ?
C17 C18 H18 . . 120.3 ?
C18 C19 C20 . . 120.3(13) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C19 C20 C21 . . 120.3(13) ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
C20 C21 C16 . . 120.5(12) ?
C20 C21 H21 . . 119.8 ?
C16 C21 H21 . . 119.8 ?
C23 C22 C2 . . 116.9(8) ?
C23 C22 H22A . . 108.1 ?
C2 C22 H22A . . 108.1 ?
C23 C22 H22B . . 108.1 ?
C2 C22 H22B . . 108.1 ?
H22A C22 H22B . . 107.3 ?
C24 C23 C31 . . 121.0(10) ?
C24 C23 C22 . . 125.5(9) ?
C31 C23 C22 . . 113.2(10) ?
C23 C24 C25 . . 132.8(10) ?
C23 C24 H24 . . 113.6 ?
C25 C24 H24 . . 113.6 ?
C26 C25 C30 . . 116.1(10) ?
C26 C25 C24 . . 126.0(11) ?
C30 C25 C24 . . 117.8(11) ?
C25 C26 C27 . . 122.9(11) ?
C25 C26 H26 . . 118.6 ?
C27 C26 H26 . . 118.6 ?
C28 C27 C26 . . 119.9(12) ?
C28 C27 H27 . . 120.1 ?
C26 C27 H27 . . 120.1 ?
C29 C28 C27 . . 118.5(12) ?
C29 C28 H28 . . 120.8 ?
C27 C28 H28 . . 120.8 ?
C28 C29 C30 . . 121.5(11) ?
C28 C29 H29 . . 119.2 ?
C30 C29 H29 . . 119.2 ?
C25 C30 C29 . . 121.2(11) ?
C25 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
O6 C31 O5 . . 123.0(11) ?
O6 C31 C23 . . 123.9(12) ?
O5 C31 C23 . . 113.1(11) ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C33 C32 O5 . . 108.3(11) ?
C33 C32 H32A . . 110.0 ?
O5 C32 H32A . . 110.0 ?
C33 C32 H32B . . 110.0 ?
O5 C32 H32B . . 110.0 ?
H32A C32 H32B . . 108.4 ?
C12 C13 C14 . . 117.9(10) ?
C12 C13 C16 . . 120.6(10) ?
C14 C13 C16 . . 121.5(10) ?
C13 C12 C11 . . 119.8(11) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?





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