# 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. 
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data_inn-2-nss-cw_mo
_database_code_depnum_ccdc_archive 'CCDC 1950635'
loop_
_audit_author_name
_audit_author_address
'Nishikant Satam'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2019-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 Br O'
_chemical_formula_sum            'C23 H21 Br O'
_chemical_formula_weight         393.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   5.6626(4)
_cell_length_b                   9.7839(8)
_cell_length_c                   32.396(2)
_cell_angle_alpha                90
_cell_angle_beta                 89.786(6)
_cell_angle_gamma                90
_cell_volume                     1794.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1480
_cell_measurement_theta_min      2.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7151
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2478
_reflns_number_total             3152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+1.4495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00J(H00E,H00F), C00O(H00J,H00N), C00P(H00O,H00P)
2.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005), C006(H006), C007(H007), C008(H008), C00B(H00B),
 C00K(H00K), C00L(H00L), C00M(H00M)
2.c Idealised Me refined as rotating group:
 C00I(H00A,H00C,H00D), C00N(H00G,H00H,H00I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.00122(7) 0.13168(4) 0.55696(2) 0.03811(16) Uani 1 1 d . . . . .
O002 O 0.5560(4) 0.2544(2) 0.62693(7) 0.0244(6) Uani 1 1 d . . . . .
C003 C 0.4554(7) 0.6746(4) 0.54058(11) 0.0302(9) Uani 1 1 d . . . . .
C004 C 1.1896(6) 0.1833(4) 0.73317(11) 0.0274(8) Uani 1 1 d . . . . .
H004 H 1.234666 0.246246 0.713122 0.033 Uiso 1 1 calc R . . . .
C005 C 0.6098(6) 0.4910(4) 0.58295(11) 0.0287(9) Uani 1 1 d . . . . .
H005 H 0.731010 0.457323 0.599339 0.034 Uiso 1 1 calc R . . . .
C006 C 1.3341(6) 0.1624(4) 0.76676(11) 0.0288(9) Uani 1 1 d . . . . .
H006 H 1.474688 0.211024 0.768750 0.035 Uiso 1 1 calc R . . . .
C007 C 0.6317(7) 0.6198(4) 0.56537(11) 0.0310(9) Uani 1 1 d . . . . .
H007 H 0.767406 0.670667 0.570293 0.037 Uiso 1 1 calc R . . . .
C008 C 0.8297(6) 0.1432(3) 0.69273(11) 0.0256(8) Uani 1 1 d . . . . .
H008 H 0.857642 0.227959 0.680683 0.031 Uiso 1 1 calc R . . . .
C009 C 0.3910(6) 0.2782(4) 0.59636(10) 0.0245(8) Uani 1 1 d . . . . .
C00A C 0.9770(6) 0.1123(3) 0.72850(11) 0.0225(8) Uani 1 1 d . . . . .
C00B C 1.0615(6) 0.0010(4) 0.79353(11) 0.0276(9) Uani 1 1 d . . . . .
H00B H 1.015206 -0.059939 0.814057 0.033 Uiso 1 1 calc R . . . .
C00C C 0.6612(6) 0.0689(3) 0.67459(11) 0.0240(8) Uani 1 1 d . . . . .
C00D C 0.2549(6) 0.1627(4) 0.59308(11) 0.0281(9) Uani 1 1 d . . . . .
C00E C 0.5227(6) 0.1235(3) 0.64088(10) 0.0244(8) Uani 1 1 d . . . . .
C00F C 0.3400(6) 0.0627(4) 0.62097(10) 0.0256(8) Uani 1 1 d . . . . .
C00G C 0.4097(6) 0.4115(4) 0.57648(10) 0.0243(8) Uani 1 1 d . . . . .
C00H C 1.2740(6) 0.0701(4) 0.79771(11) 0.0260(8) Uani 1 1 d . . . . .
C00I C 0.4798(7) 0.8148(4) 0.52172(13) 0.0407(10) Uani 1 1 d . . . . .
H00A H 0.609400 0.861916 0.534363 0.061 Uiso 1 1 calc GR . . . .
H00C H 0.336796 0.865480 0.526167 0.061 Uiso 1 1 calc GR . . . .
H00D H 0.508681 0.806160 0.492617 0.061 Uiso 1 1 calc GR . . . .
C00J C 0.4906(7) -0.1536(4) 0.64814(12) 0.0341(9) Uani 1 1 d . . . . .
H00E H 0.447243 -0.245433 0.656497 0.041 Uiso 1 1 calc R . . . .
H00F H 0.613072 -0.160685 0.627237 0.041 Uiso 1 1 calc R . . . .
C00K C 0.9169(6) 0.0199(4) 0.75985(11) 0.0270(8) Uani 1 1 d . . . . .
H00K H 0.777083 -0.029448 0.757926 0.032 Uiso 1 1 calc R . . . .
C00L C 0.2575(7) 0.5938(4) 0.53434(12) 0.0356(10) Uani 1 1 d . . . . .
H00L H 0.136503 0.627133 0.517816 0.043 Uiso 1 1 calc R . . . .
C00M C 0.2333(7) 0.4656(4) 0.55173(11) 0.0324(9) Uani 1 1 d . . . . .
H00M H 0.097216 0.415055 0.546814 0.039 Uiso 1 1 calc R . . . .
C00N C 1.4282(7) 0.0490(4) 0.83489(12) 0.0354(10) Uani 1 1 d . . . . .
H00G H 1.577878 0.092823 0.830441 0.053 Uiso 1 1 calc GR . . . .
H00H H 1.452276 -0.047057 0.839185 0.053 Uiso 1 1 calc GR . . . .
H00I H 1.352935 0.087835 0.858757 0.053 Uiso 1 1 calc GR . . . .
C00O C 0.5869(7) -0.0763(4) 0.68528(11) 0.0306(9) Uani 1 1 d . . . . .
H00J H 0.466657 -0.073342 0.706676 0.037 Uiso 1 1 calc R . . . .
H00N H 0.721800 -0.125376 0.696190 0.037 Uiso 1 1 calc R . . . .
C00P C 0.2734(7) -0.0818(4) 0.62955(12) 0.0337(9) Uani 1 1 d . . . . .
H00O H 0.226359 -0.127021 0.604228 0.040 Uiso 1 1 calc R . . . .
H00P H 0.141977 -0.085130 0.648821 0.040 Uiso 1 1 calc R . . . .


_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
Br01 C00D 1.881(4) . ?
O002 C009 1.384(4) . ?
O002 C00E 1.371(4) . ?
C003 C007 1.391(5) . ?
C003 C00I 1.507(5) . ?
C003 C00L 1.387(5) . ?
C004 H004 0.9300 . ?
C004 C006 1.379(5) . ?
C004 C00A 1.399(5) . ?
C005 H005 0.9300 . ?
C005 C007 1.388(5) . ?
C005 C00G 1.391(5) . ?
C006 H006 0.9300 . ?
C006 C00H 1.391(5) . ?
C007 H007 0.9300 . ?
C008 H008 0.9300 . ?
C008 C00A 1.462(5) . ?
C008 C00C 1.337(5) . ?
C009 C00D 1.373(5) . ?
C009 C00G 1.458(5) . ?
C00A C00K 1.400(5) . ?
C00B H00B 0.9300 . ?
C00B C00H 1.387(5) . ?
C00B C00K 1.379(5) . ?
C00C C00E 1.449(5) . ?
C00C C00O 1.522(5) . ?
C00D C00F 1.417(5) . ?
C00E C00F 1.359(5) . ?
C00F C00P 1.489(5) . ?
C00G C00M 1.388(5) . ?
C00H C00N 1.504(5) . ?
C00I H00A 0.9600 . ?
C00I H00C 0.9600 . ?
C00I H00D 0.9600 . ?
C00J H00E 0.9700 . ?
C00J H00F 0.9700 . ?
C00J C00O 1.524(5) . ?
C00J C00P 1.541(5) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00M 1.381(5) . ?
C00M H00M 0.9300 . ?
C00N H00G 0.9600 . ?
C00N H00H 0.9600 . ?
C00N H00I 0.9600 . ?
C00O H00J 0.9700 . ?
C00O H00N 0.9700 . ?
C00P H00O 0.9700 . ?
C00P H00P 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
C00E O002 C009 107.5(3) . . ?
C007 C003 C00I 121.3(4) . . ?
C00L C003 C007 116.5(4) . . ?
C00L C003 C00I 122.2(3) . . ?
C006 C004 H004 119.2 . . ?
C006 C004 C00A 121.7(3) . . ?
C00A C004 H004 119.2 . . ?
C007 C005 H005 119.4 . . ?
C007 C005 C00G 121.2(3) . . ?
C00G C005 H005 119.4 . . ?
C004 C006 H006 119.3 . . ?
C004 C006 C00H 121.4(3) . . ?
C00H C006 H006 119.3 . . ?
C003 C007 H007 119.2 . . ?
C005 C007 C003 121.6(4) . . ?
C005 C007 H007 119.2 . . ?
C00A C008 H008 114.9 . . ?
C00C C008 H008 114.9 . . ?
C00C C008 C00A 130.3(3) . . ?
O002 C009 C00G 114.7(3) . . ?
C00D C009 O002 107.3(3) . . ?
C00D C009 C00G 137.9(3) . . ?
C004 C00A C008 118.5(3) . . ?
C004 C00A C00K 116.7(3) . . ?
C00K C00A C008 124.8(3) . . ?
C00H C00B H00B 119.0 . . ?
C00K C00B H00B 119.0 . . ?
C00K C00B C00H 122.0(3) . . ?
C008 C00C C00E 121.3(3) . . ?
C008 C00C C00O 127.2(3) . . ?
C00E C00C C00O 111.4(3) . . ?
C009 C00D Br01 127.7(3) . . ?
C009 C00D C00F 109.1(3) . . ?
C00F C00D Br01 123.2(3) . . ?
O002 C00E C00C 121.2(3) . . ?
C00F C00E O002 110.9(3) . . ?
C00F C00E C00C 127.7(3) . . ?
C00D C00F C00P 133.5(3) . . ?
C00E C00F C00D 105.2(3) . . ?
C00E C00F C00P 121.3(3) . . ?
C005 C00G C009 119.5(3) . . ?
C00M C00G C005 117.5(3) . . ?
C00M C00G C009 123.0(3) . . ?
C006 C00H C00N 121.7(3) . . ?
C00B C00H C006 117.1(3) . . ?
C00B C00H C00N 121.2(3) . . ?
C003 C00I H00A 109.5 . . ?
C003 C00I H00C 109.5 . . ?
C003 C00I H00D 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00A C00I H00D 109.5 . . ?
H00C C00I H00D 109.5 . . ?
H00E C00J H00F 107.9 . . ?
C00O C00J H00E 109.3 . . ?
C00O C00J H00F 109.3 . . ?
C00O C00J C00P 111.8(3) . . ?
C00P C00J H00E 109.3 . . ?
C00P C00J H00F 109.3 . . ?
C00A C00K H00K 119.4 . . ?
C00B C00K C00A 121.1(3) . . ?
C00B C00K H00K 119.4 . . ?
C003 C00L H00L 118.8 . . ?
C00M C00L C003 122.5(4) . . ?
C00M C00L H00L 118.8 . . ?
C00G C00M H00M 119.6 . . ?
C00L C00M C00G 120.8(4) . . ?
C00L C00M H00M 119.6 . . ?
C00H C00N H00G 109.5 . . ?
C00H C00N H00H 109.5 . . ?
C00H C00N H00I 109.5 . . ?
H00G C00N H00H 109.5 . . ?
H00G C00N H00I 109.5 . . ?
H00H C00N H00I 109.5 . . ?
C00C C00O C00J 112.5(3) . . ?
C00C C00O H00J 109.1 . . ?
C00C C00O H00N 109.1 . . ?
C00J C00O H00J 109.1 . . ?
C00J C00O H00N 109.1 . . ?
H00J C00O H00N 107.8 . . ?
C00F C00P C00J 107.7(3) . . ?
C00F C00P H00O 110.2 . . ?
C00F C00P H00P 110.2 . . ?
C00J C00P H00O 110.2 . . ?
C00J C00P H00P 110.2 . . ?
H00O C00P H00P 108.5 . . ?

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
Br01 C00D C00F C00E 179.4(3) . . . . ?
Br01 C00D C00F C00P 1.7(6) . . . . ?
O002 C009 C00D Br01 -179.9(2) . . . . ?
O002 C009 C00D C00F -2.0(4) . . . . ?
O002 C009 C00G C005 12.5(5) . . . . ?
O002 C009 C00G C00M -165.9(3) . . . . ?
O002 C00E C00F C00D -0.2(4) . . . . ?
O002 C00E C00F C00P 177.9(3) . . . . ?
C003 C00L C00M C00G -0.3(6) . . . . ?
C004 C006 C00H C00B -0.6(5) . . . . ?
C004 C006 C00H C00N -178.6(3) . . . . ?
C004 C00A C00K C00B 0.1(5) . . . . ?
C005 C00G C00M C00L 0.0(5) . . . . ?
C006 C004 C00A C008 178.1(3) . . . . ?
C006 C004 C00A C00K 0.7(5) . . . . ?
C007 C003 C00L C00M 0.3(6) . . . . ?
C007 C005 C00G C009 -178.4(3) . . . . ?
C007 C005 C00G C00M 0.1(5) . . . . ?
C008 C00A C00K C00B -177.2(3) . . . . ?
C008 C00C C00E O002 -1.4(5) . . . . ?
C008 C00C C00E C00F -176.7(4) . . . . ?
C008 C00C C00O C00J -150.9(4) . . . . ?
C009 O002 C00E C00C -177.0(3) . . . . ?
C009 O002 C00E C00F -1.0(4) . . . . ?
C009 C00D C00F C00E 1.4(4) . . . . ?
C009 C00D C00F C00P -176.4(4) . . . . ?
C009 C00G C00M C00L 178.5(3) . . . . ?
C00A C004 C006 C00H -0.4(5) . . . . ?
C00A C008 C00C C00E 175.3(3) . . . . ?
C00A C008 C00C C00O -4.3(6) . . . . ?
C00C C008 C00A C004 158.8(4) . . . . ?
C00C C008 C00A C00K -24.1(6) . . . . ?
C00C C00E C00F C00D 175.5(3) . . . . ?
C00C C00E C00F C00P -6.5(6) . . . . ?
C00D C009 C00G C005 -165.7(4) . . . . ?
C00D C009 C00G C00M 15.9(7) . . . . ?
C00D C00F C00P C00J 155.4(4) . . . . ?
C00E O002 C009 C00D 1.8(4) . . . . ?
C00E O002 C009 C00G -176.9(3) . . . . ?
C00E C00C C00O C00J 29.4(4) . . . . ?
C00E C00F C00P C00J -22.1(5) . . . . ?
C00G C005 C007 C003 -0.1(6) . . . . ?
C00G C009 C00D Br01 -1.6(7) . . . . ?
C00G C009 C00D C00F 176.3(4) . . . . ?
C00H C00B C00K C00A -1.1(5) . . . . ?
C00I C003 C007 C005 179.8(3) . . . . ?
C00I C003 C00L C00M -179.6(4) . . . . ?
C00K C00B C00H C006 1.4(5) . . . . ?
C00K C00B C00H C00N 179.4(3) . . . . ?
C00L C003 C007 C005 -0.1(5) . . . . ?
C00O C00C C00E O002 178.2(3) . . . . ?
C00O C00C C00E C00F 3.0(5) . . . . ?
C00O C00J C00P C00F 53.4(4) . . . . ?
C00P C00J C00O C00C -59.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_inn-nss-db-7_mo
_database_code_depnum_ccdc_archive 'CCDC 1991867'
loop_
_audit_author_name
_audit_author_address
'Nishikant Satam'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2016-06-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.10.28 svn.r3245 for OlexSys, GUI svn.r5128)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 Br2 O'
_chemical_formula_sum            'C22 H20 Br2 O'
_chemical_formula_weight         460.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H20Br2O1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.3505(4)
_cell_length_b                   14.6227(6)
_cell_length_c                   13.7913(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.177(4)
_cell_angle_gamma                90
_cell_volume                     1880.67(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1920
_cell_measurement_theta_min      2.0600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7482
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  16.00   0.50    8.00    --  -20.00   0.00-108.00  252
  2  ω    -70.00  17.00   0.50    8.00    --  -20.00 -72.00-180.00  174
  3  ω    -22.00 -19.50   0.50    8.00    --  -20.00 -72.00  36.00    5
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0056808000
_diffrn_orient_matrix_UB_12      0.0473639000
_diffrn_orient_matrix_UB_13      -0.0101390000
_diffrn_orient_matrix_UB_21      -0.0752464000
_diffrn_orient_matrix_UB_22      0.0047424000
_diffrn_orient_matrix_UB_23      0.0018387000
_diffrn_orient_matrix_UB_31      0.0095138000
_diffrn_orient_matrix_UB_32      0.0093277000
_diffrn_orient_matrix_UB_33      0.0505285000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2774
_reflns_number_total             3305
_reflns_odcompleteness_completeness 88.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+0.2036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00F), C00G(H00G,H00H), C00I(H00I,H00J), C00J(H00K,H00L)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00K(H00M),
 C00L(H00N), C00M(H00O), C00N(H00P), C00O(H00Q), C00P(H00R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.36682(4) 0.81041(2) 0.62981(2) 0.02872(11) Uani 1 1 d . . . . .
Br2 Br 0.46506(3) 0.80234(2) 0.85439(2) 0.02776(11) Uani 1 1 d . . . . .
O1 O 0.4523(2) 0.59697(15) 0.55975(13) 0.0298(5) Uani 1 1 d . . . . .
C9 C 0.5491(3) 0.6294(2) 0.6131(2) 0.0216(7) Uani 1 1 d . . . . .
C17 C 0.3144(3) 0.5973(2) 0.83107(18) 0.0236(7) Uani 1 1 d . . . . .
C16 C 0.3668(3) 0.6392(2) 0.74119(19) 0.0229(7) Uani 1 1 d . . . . .
H006 H 0.3048 0.6248 0.6828 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6935(3) 0.6479(2) 0.57867(19) 0.0232(7) Uani 1 1 d . . . . .
C10 C 0.5250(3) 0.64990(19) 0.71968(18) 0.0207(6) Uani 1 1 d . . . . .
C7 C 0.7297(3) 0.5957(2) 0.50377(19) 0.0248(7) Uani 1 1 d . . . . .
H009 H 0.6614 0.5525 0.4827 0.030 Uiso 1 1 calc R . . . .
C4 C 0.8596(3) 0.5961(2) 0.4500(2) 0.0257(7) Uani 1 1 d . . . . .
C20 C 0.1983(4) 0.5165(2) 0.9903(2) 0.0339(8) Uani 1 1 d . . . . .
H00B H 0.1596 0.4894 1.0435 0.041 Uiso 1 1 calc R . . . .
C22 C 0.3634(3) 0.5135(2) 0.86579(19) 0.0275(7) Uani 1 1 d . . . . .
H00C H 0.4358 0.4838 0.8353 0.033 Uiso 1 1 calc R . . . .
C3 C 0.8445(4) 0.5656(2) 0.3536(2) 0.0290(7) Uani 1 1 d . . . . .
H00D H 0.7550 0.5467 0.3271 0.035 Uiso 1 1 calc R . . . .
C2 C 0.9603(4) 0.5631(2) 0.2971(2) 0.0323(8) Uani 1 1 d . . . . .
H00E H 0.9480 0.5434 0.2330 0.039 Uiso 1 1 calc R . . . .
C14 C 0.7834(3) 0.7225(2) 0.6275(2) 0.0260(7) Uani 1 1 d . . . . .
H00A H 0.7212 0.7726 0.6433 0.031 Uiso 1 1 calc R . . . .
H00F H 0.8496 0.7454 0.5823 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7763(3) 0.6846(2) 0.8067(2) 0.0286(8) Uani 1 1 d . . . . .
H00G H 0.7436 0.7456 0.8215 0.034 Uiso 1 1 calc R . . . .
H00H H 0.8364 0.6635 0.8626 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4309(3) 0.7324(2) 0.73747(18) 0.0227(7) Uani 1 1 d . . . . .
C11 C 0.6449(3) 0.6218(2) 0.7942(2) 0.0270(7) Uani 1 1 d . . . . .
H00I H 0.6776 0.5614 0.7767 0.032 Uiso 1 1 calc R . . . .
H00J H 0.6047 0.6163 0.8568 0.032 Uiso 1 1 calc R . . . .
C13 C 0.8684(3) 0.6909(2) 0.7202(2) 0.0293(8) Uani 1 1 d . . . . .
H00K H 0.9100 0.6315 0.7089 0.035 Uiso 1 1 calc R . . . .
H00L H 0.9464 0.7335 0.7356 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1472(4) 0.6001(2) 0.9567(2) 0.0311(8) Uani 1 1 d . . . . .
H00M H 0.0742 0.6292 0.9871 0.037 Uiso 1 1 calc R . . . .
C21 C 0.3065(4) 0.4729(2) 0.9454(2) 0.0305(8) Uani 1 1 d . . . . .
H00N H 0.3410 0.4167 0.9683 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9963(4) 0.6215(2) 0.4878(2) 0.0292(7) Uani 1 1 d . . . . .
H00O H 1.0094 0.6411 0.5519 0.035 Uiso 1 1 calc R . . . .
C6 C 1.1120(3) 0.6182(2) 0.4316(2) 0.0325(8) Uani 1 1 d . . . . .
H00P H 1.2024 0.6350 0.4582 0.039 Uiso 1 1 calc R . . . .
C18 C 0.2052(3) 0.6408(2) 0.8772(2) 0.0273(7) Uani 1 1 d . . . . .
H00Q H 0.1710 0.6972 0.8546 0.033 Uiso 1 1 calc R . . . .
C1 C 1.0940(4) 0.5897(2) 0.3353(2) 0.0351(8) Uani 1 1 d . . . . .
H00R H 1.1718 0.5887 0.2969 0.042 Uiso 1 1 calc R . . . .


_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 C15 1.933(3) . ?
Br2 C15 1.917(3) . ?
O1 C9 1.220(3) . ?
C9 C8 1.488(4) . ?
C9 C10 1.533(4) . ?
C17 C16 1.497(4) . ?
C17 C22 1.381(4) . ?
C17 C18 1.395(4) . ?
C16 H006 0.9800 . ?
C16 C10 1.538(4) . ?
C16 C15 1.491(4) . ?
C8 C7 1.347(4) . ?
C8 C14 1.505(4) . ?
C10 C15 1.523(4) . ?
C10 C11 1.521(4) . ?
C7 H009 0.9300 . ?
C7 C4 1.468(4) . ?
C4 C3 1.401(4) . ?
C4 C5 1.394(4) . ?
C20 H00B 0.9300 . ?
C20 C19 1.381(4) . ?
C20 C21 1.380(4) . ?
C22 H00C 0.9300 . ?
C22 C21 1.388(4) . ?
C3 H00D 0.9300 . ?
C3 C2 1.379(4) . ?
C2 H00E 0.9300 . ?
C2 C1 1.377(5) . ?
C14 H00A 0.9700 . ?
C14 H00F 0.9700 . ?
C14 C13 1.527(4) . ?
C12 H00G 0.9700 . ?
C12 H00H 0.9700 . ?
C12 C11 1.533(4) . ?
C12 C13 1.525(4) . ?
C11 H00I 0.9700 . ?
C11 H00J 0.9700 . ?
C13 H00K 0.9700 . ?
C13 H00L 0.9700 . ?
C19 H00M 0.9300 . ?
C19 C18 1.392(4) . ?
C21 H00N 0.9300 . ?
C5 H00O 0.9300 . ?
C5 C6 1.376(4) . ?
C6 H00P 0.9300 . ?
C6 C1 1.391(4) . ?
C18 H00Q 0.9300 . ?
C1 H00R 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
O1 C9 C8 122.0(3) . . ?
O1 C9 C10 120.0(3) . . ?
C8 C9 C10 118.1(2) . . ?
C22 C17 C16 122.0(3) . . ?
C22 C17 C18 118.8(3) . . ?
C18 C17 C16 119.0(3) . . ?
C17 C16 H006 112.5 . . ?
C17 C16 C10 125.4(3) . . ?
C10 C16 H006 112.5 . . ?
C15 C16 C17 124.0(2) . . ?
C15 C16 H006 112.5 . . ?
C15 C16 C10 60.35(19) . . ?
C9 C8 C14 118.6(3) . . ?
C7 C8 C9 115.2(3) . . ?
C7 C8 C14 126.2(3) . . ?
C9 C10 C16 112.1(2) . . ?
C15 C10 C9 115.9(2) . . ?
C15 C10 C16 58.29(19) . . ?
C11 C10 C9 116.2(2) . . ?
C11 C10 C16 121.0(2) . . ?
C11 C10 C15 120.7(2) . . ?
C8 C7 H009 114.8 . . ?
C8 C7 C4 130.4(3) . . ?
C4 C7 H009 114.8 . . ?
C3 C4 C7 116.7(3) . . ?
C5 C4 C7 125.6(3) . . ?
C5 C4 C3 117.7(3) . . ?
C19 C20 H00B 119.8 . . ?
C21 C20 H00B 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C17 C22 H00C 119.4 . . ?
C17 C22 C21 121.1(3) . . ?
C21 C22 H00C 119.4 . . ?
C4 C3 H00D 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H00D 119.5 . . ?
C3 C2 H00E 119.8 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H00E 119.8 . . ?
C8 C14 H00A 108.9 . . ?
C8 C14 H00F 108.9 . . ?
C8 C14 C13 113.3(3) . . ?
H00A C14 H00F 107.7 . . ?
C13 C14 H00A 108.9 . . ?
C13 C14 H00F 108.9 . . ?
H00G C12 H00H 107.4 . . ?
C11 C12 H00G 108.2 . . ?
C11 C12 H00H 108.2 . . ?
C13 C12 H00G 108.2 . . ?
C13 C12 H00H 108.2 . . ?
C13 C12 C11 116.2(2) . . ?
Br2 C15 Br1 110.75(15) . . ?
C16 C15 Br1 117.57(19) . . ?
C16 C15 Br2 120.10(18) . . ?
C16 C15 C10 61.4(2) . . ?
C10 C15 Br1 119.61(17) . . ?
C10 C15 Br2 119.70(19) . . ?
C10 C11 C12 117.4(2) . . ?
C10 C11 H00I 108.0 . . ?
C10 C11 H00J 108.0 . . ?
C12 C11 H00I 108.0 . . ?
C12 C11 H00J 108.0 . . ?
H00I C11 H00J 107.2 . . ?
C14 C13 H00K 109.1 . . ?
C14 C13 H00L 109.1 . . ?
C12 C13 C14 112.6(3) . . ?
C12 C13 H00K 109.1 . . ?
C12 C13 H00L 109.1 . . ?
H00K C13 H00L 107.8 . . ?
C20 C19 H00M 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C18 C19 H00M 120.1 . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H00N 120.2 . . ?
C22 C21 H00N 120.2 . . ?
C4 C5 H00O 119.4 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H00O 119.4 . . ?
C5 C6 H00P 119.9 . . ?
C5 C6 C1 120.2(3) . . ?
C1 C6 H00P 119.9 . . ?
C17 C18 H00Q 119.8 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H00Q 119.8 . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 H00R 120.2 . . ?
C6 C1 H00R 120.2 . . ?

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
O1 C9 C8 C7 -25.9(4) . . . . ?
O1 C9 C8 C14 152.9(3) . . . . ?
O1 C9 C10 C16 -8.9(4) . . . . ?
O1 C9 C10 C15 -73.2(4) . . . . ?
O1 C9 C10 C11 136.1(3) . . . . ?
C9 C8 C7 C4 178.4(3) . . . . ?
C9 C8 C14 C13 84.2(3) . . . . ?
C9 C10 C15 Br1 -6.2(4) . . . . ?
C9 C10 C15 Br2 -148.7(2) . . . . ?
C9 C10 C15 C16 101.0(3) . . . . ?
C9 C10 C11 C12 79.2(3) . . . . ?
C17 C16 C10 C9 139.7(3) . . . . ?
C17 C16 C10 C15 -112.7(3) . . . . ?
C17 C16 C10 C11 -3.4(4) . . . . ?
C17 C16 C15 Br1 -134.7(2) . . . . ?
C17 C16 C15 Br2 5.2(4) . . . . ?
C17 C16 C15 C10 114.8(3) . . . . ?
C17 C22 C21 C20 0.5(5) . . . . ?
C16 C17 C22 C21 -175.6(3) . . . . ?
C16 C17 C18 C19 175.4(3) . . . . ?
C16 C10 C15 Br1 -107.2(2) . . . . ?
C16 C10 C15 Br2 110.3(2) . . . . ?
C16 C10 C11 C12 -139.2(3) . . . . ?
C8 C9 C10 C16 172.6(2) . . . . ?
C8 C9 C10 C15 108.3(3) . . . . ?
C8 C9 C10 C11 -42.4(4) . . . . ?
C8 C7 C4 C3 -152.6(3) . . . . ?
C8 C7 C4 C5 29.3(5) . . . . ?
C8 C14 C13 C12 -78.1(3) . . . . ?
C10 C9 C8 C7 152.5(3) . . . . ?
C10 C9 C8 C14 -28.6(4) . . . . ?
C10 C16 C15 Br1 110.5(2) . . . . ?
C10 C16 C15 Br2 -109.6(2) . . . . ?
C7 C8 C14 C13 -97.2(3) . . . . ?
C7 C4 C3 C2 -179.8(3) . . . . ?
C7 C4 C5 C6 179.0(3) . . . . ?
C4 C3 C2 C1 0.8(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C20 C19 C18 C17 0.2(4) . . . . ?
C22 C17 C16 C10 -49.5(4) . . . . ?
C22 C17 C16 C15 -124.9(3) . . . . ?
C22 C17 C18 C19 0.0(4) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C3 C2 C1 C6 0.7(5) . . . . ?
C14 C8 C7 C4 -0.4(5) . . . . ?
C15 C16 C10 C9 -107.7(2) . . . . ?
C15 C16 C10 C11 109.3(3) . . . . ?
C15 C10 C11 C12 -70.1(4) . . . . ?
C11 C10 C15 Br1 143.1(2) . . . . ?
C11 C10 C15 Br2 0.6(4) . . . . ?
C11 C10 C15 C16 -109.6(3) . . . . ?
C11 C12 C13 C14 57.3(3) . . . . ?
C13 C12 C11 C10 -66.6(4) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C21 C20 C19 C18 -0.1(5) . . . . ?
C5 C4 C3 C2 -1.7(4) . . . . ?
C5 C6 C1 C2 -1.4(5) . . . . ?
C18 C17 C16 C10 135.3(3) . . . . ?
C18 C17 C16 C15 60.0(4) . . . . ?
C18 C17 C22 C21 -0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.856
_oxdiff_exptl_absorpt_empirical_full_min 0.801
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1991868'
loop_
_audit_author_name
_audit_author_address
'Nishikant Satam'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H17 Br2 N O'
_chemical_formula_weight         483.20

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   9.541(3)
_cell_length_b                   16.928(5)
_cell_length_c                   12.100(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.664(4)
_cell_angle_gamma                90.00
_cell_volume                     1906.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4462
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      29.20

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    4.264
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.2026
_exptl_absorpt_correction_T_max  0.5309
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            18722
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3352
_reflns_number_gt                2466
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0309P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3352
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.90571(4) 0.60805(2) 0.53582(4) 0.02800(14) Uani 1 1 d . . .
Br02 Br 1.04319(4) 0.50658(2) 0.74759(4) 0.02991(14) Uani 1 1 d . . .
O003 O 0.6227(3) 0.51688(14) 0.4220(2) 0.0249(6) Uani 1 1 d . . .
N004 N 0.6985(3) 0.38743(17) 0.4264(3) 0.0214(7) Uani 1 1 d . . .
C10 C 0.8710(4) 0.5274(2) 0.6370(3) 0.0209(9) Uani 1 1 d . . .
C8 C 0.6883(4) 0.4612(2) 0.4722(3) 0.0192(9) Uani 1 1 d . . .
C18 C 0.8128(4) 0.3734(2) 0.6142(3) 0.0207(9) Uani 1 1 d . . .
C9 C 0.7707(4) 0.4573(2) 0.5937(3) 0.0187(9) Uani 1 1 d . . .
C23 C 0.7714(4) 0.3347(2) 0.5095(3) 0.0208(9) Uani 1 1 d . . .
C11 C 0.7309(4) 0.5208(2) 0.6708(3) 0.0210(9) Uani 1 1 d . . .
H11 H 0.6579 0.5587 0.6288 0.025 Uiso 1 1 calc R . .
C6 C 0.5225(4) 0.3061(2) 0.2912(3) 0.0192(9) Uani 1 1 d . . .
C19 C 0.8837(4) 0.3312(2) 0.7076(3) 0.0247(10) Uani 1 1 d . . .
H19 H 0.9110 0.3558 0.7797 0.030 Uiso 1 1 calc R . .
C7 C 0.6395(4) 0.3684(2) 0.3083(3) 0.0235(9) Uani 1 1 d . . .
H7A H 0.7182 0.3496 0.2736 0.028 Uiso 1 1 calc R . .
H7B H 0.5999 0.4172 0.2681 0.028 Uiso 1 1 calc R . .
C22 C 0.8020(4) 0.2564(2) 0.4960(4) 0.0254(10) Uani 1 1 d . . .
H22 H 0.7735 0.2312 0.4244 0.030 Uiso 1 1 calc R . .
C1 C 0.4381(4) 0.2948(2) 0.3695(3) 0.0247(9) Uani 1 1 d . . .
H1 H 0.4554 0.3252 0.4372 0.030 Uiso 1 1 calc R . .
C12 C 0.7167(4) 0.5081(2) 0.7903(3) 0.0230(9) Uani 1 1 d . . .
C5 C 0.4985(4) 0.2601(2) 0.1934(3) 0.0260(9) Uani 1 1 d . . .
H5 H 0.5571 0.2668 0.1399 0.031 Uiso 1 1 calc R . .
C17 C 0.6480(4) 0.4414(2) 0.8213(4) 0.0285(10) Uani 1 1 d . . .
H17 H 0.6143 0.4015 0.7668 0.034 Uiso 1 1 calc R . .
C4 C 0.3892(4) 0.2047(2) 0.1744(4) 0.0292(10) Uani 1 1 d . . .
H4 H 0.3727 0.1733 0.1077 0.035 Uiso 1 1 calc R . .
C20 C 0.9144(4) 0.2514(2) 0.6939(4) 0.0314(11) Uani 1 1 d . . .
H20 H 0.9627 0.2218 0.7576 0.038 Uiso 1 1 calc R . .
C2 C 0.3280(4) 0.2391(2) 0.3493(4) 0.0288(10) Uani 1 1 d . . .
H2 H 0.2695 0.2318 0.4028 0.035 Uiso 1 1 calc R . .
C21 C 0.8759(4) 0.2151(2) 0.5900(4) 0.0314(11) Uani 1 1 d . . .
H21 H 0.9001 0.1612 0.5825 0.038 Uiso 1 1 calc R . .
C13 C 0.7659(4) 0.5651(3) 0.8713(4) 0.0339(11) Uani 1 1 d . . .
H13 H 0.8120 0.6110 0.8512 0.041 Uiso 1 1 calc R . .
C3 C 0.3043(4) 0.1949(2) 0.2518(4) 0.0343(11) Uani 1 1 d . . .
H3 H 0.2287 0.1572 0.2377 0.041 Uiso 1 1 calc R . .
C16 C 0.6289(4) 0.4331(3) 0.9298(4) 0.0368(11) Uani 1 1 d . . .
H16 H 0.5804 0.3880 0.9497 0.044 Uiso 1 1 calc R . .
C14 C 0.7488(5) 0.5563(3) 0.9808(4) 0.0388(12) Uani 1 1 d . . .
H14 H 0.7843 0.5955 1.0360 0.047 Uiso 1 1 calc R . .
C15 C 0.6803(4) 0.4903(3) 1.0103(4) 0.0413(12) Uani 1 1 d . . .
H15 H 0.6683 0.4841 1.0857 0.050 Uiso 1 1 calc R . .


_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
Br01 C10 1.911(4) . ?
Br02 C10 1.910(4) . ?
O003 C8 1.217(4) . ?
N004 C8 1.378(4) . ?
N004 C23 1.409(5) . ?
N004 C7 1.453(4) . ?
C10 C11 1.485(5) . ?
C10 C9 1.541(5) . ?
C8 C9 1.509(5) . ?
C18 C19 1.383(5) . ?
C18 C23 1.402(5) . ?
C18 C9 1.483(5) . ?
C9 C11 1.524(5) . ?
C23 C22 1.376(5) . ?
C11 C12 1.498(5) . ?
C11 H11 1.0000 . ?
C6 C1 1.384(5) . ?
C6 C5 1.393(5) . ?
C6 C7 1.517(5) . ?
C19 C20 1.399(5) . ?
C19 H19 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C22 C21 1.388(5) . ?
C22 H22 0.9500 . ?
C1 C2 1.393(5) . ?
C1 H1 0.9500 . ?
C12 C13 1.382(5) . ?
C12 C17 1.397(5) . ?
C5 C4 1.385(5) . ?
C5 H5 0.9500 . ?
C17 C16 1.371(6) . ?
C17 H17 0.9500 . ?
C4 C3 1.376(6) . ?
C4 H4 0.9500 . ?
C20 C21 1.375(6) . ?
C20 H20 0.9500 . ?
C2 C3 1.375(5) . ?
C2 H2 0.9500 . ?
C21 H21 0.9500 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C16 C15 1.385(6) . ?
C16 H16 0.9500 . ?
C14 C15 1.380(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?

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
C8 N004 C23 110.7(3) . . ?
C8 N004 C7 123.3(3) . . ?
C23 N004 C7 125.9(3) . . ?
C11 C10 C9 60.4(2) . . ?
C11 C10 Br02 118.8(3) . . ?
C9 C10 Br02 118.1(3) . . ?
C11 C10 Br01 121.5(3) . . ?
C9 C10 Br01 120.9(3) . . ?
Br02 C10 Br01 109.71(18) . . ?
O003 C8 N004 125.1(3) . . ?
O003 C8 C9 128.3(3) . . ?
N004 C8 C9 106.5(3) . . ?
C19 C18 C23 119.2(3) . . ?
C19 C18 C9 134.3(4) . . ?
C23 C18 C9 106.5(3) . . ?
C18 C9 C8 105.6(3) . . ?
C18 C9 C11 131.9(3) . . ?
C8 C9 C11 114.8(3) . . ?
C18 C9 C10 123.7(3) . . ?
C8 C9 C10 116.8(3) . . ?
C11 C9 C10 58.0(2) . . ?
C22 C23 C18 122.1(4) . . ?
C22 C23 N004 127.6(4) . . ?
C18 C23 N004 110.3(3) . . ?
C10 C11 C12 123.6(3) . . ?
C10 C11 C9 61.6(2) . . ?
C12 C11 C9 125.3(3) . . ?
C10 C11 H11 112.4 . . ?
C12 C11 H11 112.4 . . ?
C9 C11 H11 112.4 . . ?
C1 C6 C5 119.5(3) . . ?
C1 C6 C7 121.6(3) . . ?
C5 C6 C7 118.9(3) . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N004 C7 C6 113.8(3) . . ?
N004 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N004 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C23 C22 C21 118.1(4) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C6 C1 C2 120.2(4) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C13 C12 C17 118.7(4) . . ?
C13 C12 C11 119.8(4) . . ?
C17 C12 C11 121.5(4) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C16 C17 C12 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?

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 N004 C8 O003 -174.9(4) . . . . ?
C7 N004 C8 O003 4.6(6) . . . . ?
C23 N004 C8 C9 4.2(4) . . . . ?
C7 N004 C8 C9 -176.4(3) . . . . ?
C19 C18 C9 C8 -177.0(4) . . . . ?
C23 C18 C9 C8 5.8(4) . . . . ?
C19 C18 C9 C11 -30.4(7) . . . . ?
C23 C18 C9 C11 152.4(4) . . . . ?
C19 C18 C9 C10 44.6(6) . . . . ?
C23 C18 C9 C10 -132.5(4) . . . . ?
O003 C8 C9 C18 172.9(4) . . . . ?
N004 C8 C9 C18 -6.1(4) . . . . ?
O003 C8 C9 C11 19.7(5) . . . . ?
N004 C8 C9 C11 -159.3(3) . . . . ?
O003 C8 C9 C10 -45.4(5) . . . . ?
N004 C8 C9 C10 135.7(3) . . . . ?
C11 C10 C9 C18 -122.0(4) . . . . ?
Br02 C10 C9 C18 -13.0(5) . . . . ?
Br01 C10 C9 C18 126.9(3) . . . . ?
C11 C10 C9 C8 103.8(4) . . . . ?
Br02 C10 C9 C8 -147.3(3) . . . . ?
Br01 C10 C9 C8 -7.4(4) . . . . ?
Br02 C10 C9 C11 108.9(3) . . . . ?
Br01 C10 C9 C11 -111.2(3) . . . . ?
C19 C18 C23 C22 -1.6(5) . . . . ?
C9 C18 C23 C22 176.1(3) . . . . ?
C19 C18 C23 N004 178.7(3) . . . . ?
C9 C18 C23 N004 -3.6(4) . . . . ?
C8 N004 C23 C22 180.0(3) . . . . ?
C7 N004 C23 C22 0.5(6) . . . . ?
C8 N004 C23 C18 -0.4(4) . . . . ?
C7 N004 C23 C18 -179.8(3) . . . . ?
C9 C10 C11 C12 115.4(4) . . . . ?
Br02 C10 C11 C12 7.6(5) . . . . ?
Br01 C10 C11 C12 -134.4(3) . . . . ?
Br02 C10 C11 C9 -107.8(3) . . . . ?
Br01 C10 C11 C9 110.2(3) . . . . ?
C18 C9 C11 C10 108.5(4) . . . . ?
C8 C9 C11 C10 -107.2(3) . . . . ?
C18 C9 C11 C12 -4.4(6) . . . . ?
C8 C9 C11 C12 139.9(4) . . . . ?
C10 C9 C11 C12 -112.9(4) . . . . ?
C23 C18 C19 C20 1.3(5) . . . . ?
C9 C18 C19 C20 -175.6(4) . . . . ?
C8 N004 C7 C6 -117.1(4) . . . . ?
C23 N004 C7 C6 62.2(5) . . . . ?
C1 C6 C7 N004 26.8(5) . . . . ?
C5 C6 C7 N004 -154.1(3) . . . . ?
C18 C23 C22 C21 0.3(5) . . . . ?
N004 C23 C22 C21 179.8(3) . . . . ?
C5 C6 C1 C2 -1.5(5) . . . . ?
C7 C6 C1 C2 177.6(3) . . . . ?
C10 C11 C12 C13 63.8(5) . . . . ?
C9 C11 C12 C13 140.6(4) . . . . ?
C10 C11 C12 C17 -119.4(4) . . . . ?
C9 C11 C12 C17 -42.6(5) . . . . ?
C1 C6 C5 C4 1.2(6) . . . . ?
C7 C6 C5 C4 -177.9(3) . . . . ?
C13 C12 C17 C16 0.5(6) . . . . ?
C11 C12 C17 C16 -176.3(4) . . . . ?
C6 C5 C4 C3 -0.1(6) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
C19 C20 C21 C22 -1.6(6) . . . . ?
C23 C22 C21 C20 1.3(6) . . . . ?
C17 C12 C13 C14 0.5(6) . . . . ?
C11 C12 C13 C14 177.4(4) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C5 C4 C3 C2 -0.8(6) . . . . ?
C12 C17 C16 C15 -1.2(6) . . . . ?
C12 C13 C14 C15 -0.8(7) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C17 C16 C15 C14 0.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.673
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.109
