# 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_MJ-P-Br-Michael_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1988666'
loop_
_audit_author_name
_audit_author_address
'Manish Kumar jaiswal'
;IIT Delhi
India
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-11-16 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         'C33 H32 Br N O6'
_chemical_formula_sum            'C33 H32 Br N O6'
_chemical_formula_weight         618.50

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'
Br Br -0.2901 2.4595 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.1020(17)
_cell_length_b                   10.4727(16)
_cell_length_c                   15.726(3)
_cell_angle_alpha                104.702(5)
_cell_angle_beta                 94.205(5)
_cell_angle_gamma                109.963(5)
_cell_volume                     1489.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_measurement_reflns_used    251
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      12.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             640.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.426
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_process_details   '(SADABS; Bruker; 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28092
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7459
_reflns_number_gt                3719
_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      'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²+1.1347P] 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         7459
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.1723
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_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
Br1 Br 1.13493(6) 1.30662(7) 0.53224(4) 0.1110(3) Uani 1 1 d . . . . .
O5 O 0.6736(3) 0.7119(3) 0.69137(17) 0.0638(7) Uani 1 1 d . . . . .
O2 O 0.5434(3) 0.4200(3) 0.63801(17) 0.0677(7) Uani 1 1 d . . . . .
O4 O 0.7498(3) 0.9933(3) 0.97189(17) 0.0719(7) Uani 1 1 d . . . . .
H4 H 0.6691 0.9951 0.9670 0.108 Uiso 1 1 calc R U . . .
N1 N 0.5411(3) 0.5646(3) 0.76854(18) 0.0515(7) Uani 1 1 d . . . . .
O3 O 0.8241(3) 0.7914(4) 1.0027(2) 0.0976(11) Uani 1 1 d . . . . .
O1 O 0.5555(4) 0.3486(3) 0.7611(2) 0.0986(11) Uani 1 1 d . . . . .
C9 C 0.5634(3) 0.9205(3) 0.7998(2) 0.0465(7) Uani 1 1 d . . . . .
C1 C 0.4811(4) 0.5857(3) 0.8471(2) 0.0487(7) Uani 1 1 d . . . . .
O6 O 0.8540(4) 0.7140(4) 0.8616(3) 0.1006(11) Uani 1 1 d . . . . .
C6 C 0.5085(3) 0.7297(3) 0.8835(2) 0.0472(7) Uani 1 1 d . . . . .
C10 C 0.4084(4) 0.8868(4) 0.7704(2) 0.0512(8) Uani 1 1 d . . . . .
C8 C 0.6150(3) 0.6955(3) 0.7534(2) 0.0479(7) Uani 1 1 d . . . . .
C16 C 0.6609(4) 1.0389(4) 0.7937(2) 0.0549(8) Uani 1 1 d . . . . .
H16 H 0.6269 1.0968 0.7698 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6078(3) 0.8137(3) 0.8335(2) 0.0452(7) Uani 1 1 d . . . . .
C20 C 0.8998(4) 1.1414(3) 0.7504(3) 0.0555(8) Uani 1 1 d . . . . .
C2 C 0.4013(4) 0.4844(4) 0.8842(3) 0.0630(9) Uani 1 1 d . . . . .
H2 H 0.3840 0.3883 0.8595 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8656(4) 0.9779(4) 0.8447(3) 0.0603(9) Uani 1 1 d . . . . .
H18A H 0.9600 1.0231 0.8815 0.072 Uiso 1 1 calc R U . . .
H18B H 0.8710 0.9120 0.7905 0.072 Uiso 1 1 calc R U . . .
C17 C 0.8201(4) 1.0900(4) 0.8211(3) 0.0576(9) Uani 1 1 d . . . . .
H17 H 0.8481 1.1716 0.8750 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8611(4) 1.0600(4) 0.6619(3) 0.0656(10) Uani 1 1 d . . . . .
H21 H 0.7862 0.9719 0.6456 0.079 Uiso 1 1 calc R U . . .
C5 C 0.4514(4) 0.7737(4) 0.9571(2) 0.0592(9) Uani 1 1 d . . . . .
H5 H 0.4659 0.8693 0.9810 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3170(4) 0.7526(4) 0.7184(2) 0.0626(9) Uani 1 1 d . . . . .
H11 H 0.3507 0.6787 0.7049 0.075 Uiso 1 1 calc R U . . .
C26 C 0.8163(4) 0.7948(5) 0.9269(3) 0.0727(11) Uani 1 1 d . . . . .
C29 C 0.5461(4) 0.4322(4) 0.7216(3) 0.0626(10) Uani 1 1 d . . . . .
C19 C 0.7607(4) 0.8966(4) 0.8946(2) 0.0551(8) Uani 1 1 d . . . . .
C3 C 0.3486(4) 0.5314(5) 0.9591(3) 0.0709(11) Uani 1 1 d . . . . .
H3 H 0.2960 0.4661 0.9863 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3542(4) 0.9941(4) 0.7911(3) 0.0678(10) Uani 1 1 d . . . . .
H15 H 0.4134 1.0844 0.8272 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3721(4) 0.6734(5) 0.9948(3) 0.0707(11) Uani 1 1 d . . . . .
H4A H 0.3341 0.7022 1.0450 0.085 Uiso 1 1 calc R U . . .
C22 C 0.9316(4) 1.1072(4) 0.5972(3) 0.0717(11) Uani 1 1 d . . . . .
H22 H 0.9036 1.0518 0.5377 0.086 Uiso 1 1 calc R U . . .
C12 C 0.1757(5) 0.7268(6) 0.6861(3) 0.0857(14) Uani 1 1 d . . . . .
H12 H 0.1150 0.6361 0.6515 0.103 Uiso 1 1 calc R U . . .
C25 C 1.0151(4) 1.2680(4) 0.7727(3) 0.0752(12) Uani 1 1 d . . . . .
H25 H 1.0459 1.3222 0.8323 0.090 Uiso 1 1 calc R U . . .
C23 C 1.0431(4) 1.2363(5) 0.6214(3) 0.0707(11) Uani 1 1 d . . . . .
C30 C 0.5676(6) 0.3007(5) 0.5762(3) 0.0822(13) Uani 1 1 d . . . . .
C24 C 1.0865(5) 1.3166(5) 0.7085(4) 0.0855(14) Uani 1 1 d . . . . .
H24 H 1.1634 1.4033 0.7248 0.103 Uiso 1 1 calc R U . . .
C13 C 0.1259(5) 0.8364(7) 0.7056(4) 0.0940(15) Uani 1 1 d . . . . .
H13 H 0.0322 0.8202 0.6825 0.113 Uiso 1 1 calc R U . . .
C14 C 0.2137(5) 0.9690(6) 0.7587(4) 0.0886(14) Uani 1 1 d . . . . .
H14 H 0.1789 1.0419 0.7731 0.106 Uiso 1 1 calc R U . . .
C33 C 0.5363(7) 0.3235(7) 0.4880(3) 0.1105(19) Uani 1 1 d . . . . .
H33A H 0.5976 0.4172 0.4891 0.166 Uiso 1 1 calc R U . . .
H33B H 0.4382 0.3140 0.4767 0.166 Uiso 1 1 calc R U . . .
H33C H 0.5530 0.2540 0.4417 0.166 Uiso 1 1 calc R U . . .
C32 C 0.4545(9) 0.1596(5) 0.5786(4) 0.130(2) Uani 1 1 d . . . . .
H32A H 0.4538 0.0834 0.5292 0.195 Uiso 1 1 calc R U . . .
H32B H 0.3619 0.1663 0.5747 0.195 Uiso 1 1 calc R U . . .
H32C H 0.4772 0.1413 0.6336 0.195 Uiso 1 1 calc R U . . .
C31 C 0.7127(8) 0.3099(10) 0.6020(5) 0.162(3) Uani 1 1 d . . . . .
H31A H 0.7798 0.3977 0.5978 0.243 Uiso 1 1 calc R U . . .
H31B H 0.7281 0.2314 0.5630 0.243 Uiso 1 1 calc R U . . .
H31C H 0.7259 0.3066 0.6624 0.243 Uiso 1 1 calc R U . . .
C28 C 1.0471(8) 0.6545(8) 0.8933(7) 0.160(3) Uani 1 1 d . . . . .
H28A H 1.0815 0.6756 0.8412 0.240 Uiso 1 1 calc R U . . .
H28B H 1.0808 0.5856 0.9072 0.240 Uiso 1 1 calc R U . . .
H28C H 1.0816 0.7399 0.9428 0.240 Uiso 1 1 calc R U . . .
C27 C 0.9081(7) 0.6035(9) 0.8780(6) 0.149(3) Uani 1 1 d . . . . .
H27A H 0.8730 0.5757 0.9289 0.179 Uiso 1 1 calc R U . . .
H27B H 0.8729 0.5198 0.8262 0.179 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
Br1 C23 1.902(4) . ?
O5 C8 1.197(4) . ?
O2 C29 1.286(5) . ?
O2 C30 1.481(5) . ?
O4 C19 1.409(4) . ?
O4 H4 0.8200 . ?
N1 C8 1.409(4) . ?
N1 C29 1.415(4) . ?
N1 C1 1.416(4) . ?
O3 C26 1.199(5) . ?
O1 C29 1.219(5) . ?
C9 C16 1.326(5) . ?
C9 C10 1.491(5) . ?
C9 C7 1.530(4) . ?
C1 C2 1.385(5) . ?
C1 C6 1.390(5) . ?
O6 C26 1.323(6) . ?
O6 C27 1.506(6) . ?
C6 C5 1.376(5) . ?
C6 C7 1.504(4) . ?
C10 C11 1.385(5) . ?
C10 C15 1.389(5) . ?
C8 C7 1.552(4) . ?
C16 C17 1.501(5) . ?
C16 H16 0.9300 . ?
C7 C19 1.584(5) . ?
C20 C25 1.374(5) . ?
C20 C21 1.380(5) . ?
C20 C17 1.521(5) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C18 C17 1.514(5) . ?
C18 C19 1.519(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 H17 0.9800 . ?
C21 C22 1.382(6) . ?
C21 H21 0.9300 . ?
C5 C4 1.381(5) . ?
C5 H5 0.9300 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9300 . ?
C26 C19 1.533(5) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C15 C14 1.384(6) . ?
C15 H15 0.9300 . ?
C4 H4A 0.9300 . ?
C22 C23 1.370(6) . ?
C22 H22 0.9300 . ?
C12 C13 1.380(7) . ?
C12 H12 0.9300 . ?
C25 C24 1.384(6) . ?
C25 H25 0.9300 . ?
C23 C24 1.361(7) . ?
C30 C31 1.456(8) . ?
C30 C33 1.494(7) . ?
C30 C32 1.540(8) . ?
C24 H24 0.9300 . ?
C13 C14 1.368(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C28 C27 1.298(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
C29 O2 C30 121.8(3) . . ?
C19 O4 H4 109.5 . . ?
C8 N1 C29 125.0(3) . . ?
C8 N1 C1 110.9(3) . . ?
C29 N1 C1 123.3(3) . . ?
C16 C9 C10 120.2(3) . . ?
C16 C9 C7 120.8(3) . . ?
C10 C9 C7 119.0(3) . . ?
C2 C1 C6 122.1(3) . . ?
C2 C1 N1 128.3(3) . . ?
C6 C1 N1 109.6(3) . . ?
C26 O6 C27 120.7(5) . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 130.8(3) . . ?
C1 C6 C7 109.6(3) . . ?
C11 C10 C15 118.3(3) . . ?
C11 C10 C9 121.9(3) . . ?
C15 C10 C9 119.7(3) . . ?
O5 C8 N1 126.5(3) . . ?
O5 C8 C7 126.8(3) . . ?
N1 C8 C7 106.7(3) . . ?
C9 C16 C17 127.2(3) . . ?
C9 C16 H16 116.4 . . ?
C17 C16 H16 116.4 . . ?
C6 C7 C9 117.3(3) . . ?
C6 C7 C8 102.5(2) . . ?
C9 C7 C8 110.0(3) . . ?
C6 C7 C19 108.9(3) . . ?
C9 C7 C19 108.1(3) . . ?
C8 C7 C19 109.6(3) . . ?
C25 C20 C21 117.8(4) . . ?
C25 C20 C17 121.2(3) . . ?
C21 C20 C17 120.9(3) . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C17 C18 C19 111.2(3) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C16 C17 C18 112.0(3) . . ?
C16 C17 C20 112.1(3) . . ?
C18 C17 C20 110.4(3) . . ?
C16 C17 H17 107.4 . . ?
C18 C17 H17 107.4 . . ?
C20 C17 H17 107.4 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
O3 C26 O6 125.3(4) . . ?
O3 C26 C19 122.8(5) . . ?
O6 C26 C19 111.8(4) . . ?
O1 C29 O2 128.4(3) . . ?
O1 C29 N1 120.6(4) . . ?
O2 C29 N1 111.0(3) . . ?
O4 C19 C18 109.2(3) . . ?
O4 C19 C26 106.3(3) . . ?
C18 C19 C26 110.6(3) . . ?
O4 C19 C7 109.1(3) . . ?
C18 C19 C7 110.3(3) . . ?
C26 C19 C7 111.2(3) . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C14 C15 C10 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C20 C25 C24 121.5(4) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 Br1 119.5(3) . . ?
C22 C23 Br1 119.8(4) . . ?
C31 C30 O2 109.2(4) . . ?
C31 C30 C33 115.8(5) . . ?
O2 C30 C33 101.4(3) . . ?
C31 C30 C32 112.1(6) . . ?
O2 C30 C32 108.7(4) . . ?
C33 C30 C32 109.0(5) . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 . . ?
C28 C27 O6 109.9(7) . . ?
C28 C27 H27A 109.7 . . ?
O6 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
O6 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.055

