# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_adaj32_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2085228'
loop_
_audit_author_name
_audit_author_address
'Anindita Das'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-05-22 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H9 Br N2 O2'
_chemical_formula_sum            'C17 H9 Br N2 O2'
_chemical_formula_weight         353.17
_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'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   20.906(9)
_cell_length_b                   11.404(4)
_cell_length_c                   14.412(5)
_cell_angle_alpha                90
_cell_angle_beta                 125.210(11)
_cell_angle_gamma                90
_cell_volume                     2807.3(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3380
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1313 before and 0.0716 after correction.
The Ratio of minimum to maximum transmission is 0.7384.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11648
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.325
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_temperature      299.26
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1915
_reflns_number_total             2823
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.135
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.402
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.1056
_refine_ls_restrained_S_all      1.075
_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)+(0.1818P)²+33.9644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2986
_refine_ls_wR_factor_ref         0.3260
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00B(H00B), C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00L(H00L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.48774(7) 0.23917(9) 0.37075(10) 0.0589(5) Uani 1 1 d . . . . .
O002 O 0.4731(4) 0.9165(6) 0.3415(6) 0.0447(16) Uani 1 1 d . . . . .
O003 O 0.7083(4) 0.7439(6) 0.5910(7) 0.058(2) Uani 1 1 d . . . . .
N004 N 0.5901(4) 0.8303(6) 0.4632(6) 0.0351(16) Uani 1 1 d . . . . .
N005 N 0.7112(5) 1.1549(7) 0.5711(8) 0.053(2) Uani 1 1 d . . . . .
C006 C 0.6473(6) 1.0023(8) 0.4324(8) 0.044(2) Uani 1 1 d . . . . .
H006 H 0.633399 0.972295 0.363100 0.053 Uiso 1 1 calc R . . . .
C007 C 0.6290(5) 0.9424(8) 0.4991(7) 0.0332(18) Uani 1 1 d . . . . .
C008 C 0.5094(5) 0.8244(7) 0.3794(7) 0.0324(18) Uani 1 1 d . . . . .
C009 C 0.6396(5) 0.7307(8) 0.5208(8) 0.038(2) Uani 1 1 d . . . . .
C00A C 0.4740(5) 0.7072(8) 0.3417(7) 0.0348(18) Uani 1 1 d . . . . .
C00B C 0.6505(6) 0.9908(9) 0.5995(8) 0.046(2) Uani 1 1 d . . . . .
H00B H 0.638487 0.953762 0.645158 0.056 Uiso 1 1 calc R . . . .
C00C C 0.6014(5) 0.6151(7) 0.4836(7) 0.0353(19) Uani 1 1 d . . . . .
C00D C 0.6869(6) 1.1082(9) 0.4736(10) 0.052(3) Uani 1 1 d . . . . .
H00D H 0.697044 1.149248 0.427551 0.062 Uiso 1 1 calc R . . . .
C00E C 0.6906(6) 1.0968(9) 0.6324(9) 0.053(3) Uani 1 1 d . . . . .
H00E H 0.704304 1.129776 0.700539 0.064 Uiso 1 1 calc R . . . .
C00F C 0.5201(5) 0.6027(8) 0.3939(7) 0.0323(18) Uani 1 1 d . . . . .
C00G C 0.3601(6) 0.5866(10) 0.2187(8) 0.049(2) Uani 1 1 d . . . . .
H00G H 0.307415 0.581264 0.158999 0.058 Uiso 1 1 calc R . . . .
C00H C 0.3946(5) 0.6973(9) 0.2566(7) 0.0370(19) Uani 1 1 d . . . . .
H00H H 0.364223 0.764473 0.224567 0.044 Uiso 1 1 calc R . . . .
C00I C 0.6454(6) 0.5149(8) 0.5350(8) 0.042(2) Uani 1 1 d . . . . .
H00I H 0.698528 0.520964 0.592656 0.051 Uiso 1 1 calc R . . . .
C00J C 0.6100(7) 0.4040(8) 0.5003(9) 0.050(3) Uani 1 1 d . . . . .
H00J H 0.640146 0.337418 0.536096 0.060 Uiso 1 1 calc R . . . .
C00K C 0.4831(6) 0.4924(8) 0.3578(8) 0.039(2) Uani 1 1 d . . . . .
C00L C 0.4023(6) 0.4859(10) 0.2678(9) 0.049(2) Uani 1 1 d . . . . .
H00L H 0.377932 0.413275 0.242202 0.059 Uiso 1 1 calc R . . . .
C00M C 0.5332(6) 0.3915(9) 0.4164(9) 0.045(2) Uani 1 1 d . . . . .


_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 C00M 1.906(10) . ?
O002 C008 1.225(11) . ?
O003 C009 1.197(12) . ?
N004 C007 1.441(11) . ?
N004 C008 1.399(11) . ?
N004 C009 1.435(10) . ?
N005 C00D 1.302(14) . ?
N005 C00E 1.356(15) . ?
C006 H006 0.9300 . ?
C006 C007 1.400(13) . ?
C006 C00D 1.390(14) . ?
C007 C00B 1.360(13) . ?
C008 C00A 1.471(13) . ?
C009 C00C 1.473(12) . ?
C00A C00F 1.441(13) . ?
C00A C00H 1.388(12) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.389(15) . ?
C00C C00F 1.432(13) . ?
C00C C00I 1.384(12) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00F C00K 1.410(13) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.399(14) . ?
C00G C00L 1.370(16) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00J 1.404(14) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.349(16) . ?
C00K C00L 1.420(14) . ?
C00K C00M 1.454(14) . ?
C00L H00L 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
C008 N004 C007 120.2(7) . . ?
C008 N004 C009 124.7(7) . . ?
C009 N004 C007 115.1(7) . . ?
C00D N005 C00E 115.5(9) . . ?
C007 C006 H006 121.2 . . ?
C00D C006 H006 121.2 . . ?
C00D C006 C007 117.6(9) . . ?
C006 C007 N004 120.5(8) . . ?
C00B C007 N004 120.9(8) . . ?
C00B C007 C006 118.6(9) . . ?
O002 C008 N004 118.2(8) . . ?
O002 C008 C00A 124.3(8) . . ?
N004 C008 C00A 117.5(7) . . ?
O003 C009 N004 120.2(8) . . ?
O003 C009 C00C 123.6(8) . . ?
N004 C009 C00C 116.0(7) . . ?
C00F C00A C008 121.0(8) . . ?
C00H C00A C008 119.4(8) . . ?
C00H C00A C00F 119.5(9) . . ?
C007 C00B H00B 120.7 . . ?
C007 C00B C00E 118.7(10) . . ?
C00E C00B H00B 120.7 . . ?
C00F C00C C009 121.9(7) . . ?
C00I C00C C009 119.4(8) . . ?
C00I C00C C00F 118.6(8) . . ?
N005 C00D C006 125.5(10) . . ?
N005 C00D H00D 117.2 . . ?
C006 C00D H00D 117.2 . . ?
N005 C00E C00B 124.0(10) . . ?
N005 C00E H00E 118.0 . . ?
C00B C00E H00E 118.0 . . ?
C00C C00F C00A 118.6(8) . . ?
C00K C00F C00A 119.1(8) . . ?
C00K C00F C00C 122.3(8) . . ?
C00H C00G H00G 119.3 . . ?
C00L C00G H00G 119.3 . . ?
C00L C00G C00H 121.4(9) . . ?
C00A C00H C00G 120.2(9) . . ?
C00A C00H H00H 119.9 . . ?
C00G C00H H00H 119.9 . . ?
C00C C00I H00I 119.9 . . ?
C00C C00I C00J 120.2(9) . . ?
C00J C00I H00I 119.9 . . ?
C00I C00J H00J 119.2 . . ?
C00M C00J C00I 121.6(9) . . ?
C00M C00J H00J 119.2 . . ?
C00F C00K C00L 119.6(9) . . ?
C00F C00K C00M 115.7(9) . . ?
C00L C00K C00M 124.7(9) . . ?
C00G C00L C00K 120.0(9) . . ?
C00G C00L H00L 120.0 . . ?
C00K C00L H00L 120.0 . . ?
C00J C00M Br01 120.2(7) . . ?
C00J C00M C00K 121.6(9) . . ?
C00K C00M Br01 118.2(8) . . ?

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
O002 C008 C00A C00F -177.2(8) . . . . ?
O002 C008 C00A C00H 1.1(13) . . . . ?
O003 C009 C00C C00F -175.6(10) . . . . ?
O003 C009 C00C C00I 3.1(15) . . . . ?
N004 C007 C00B C00E 177.4(9) . . . . ?
N004 C008 C00A C00F 3.4(11) . . . . ?
N004 C008 C00A C00H -178.3(7) . . . . ?
N004 C009 C00C C00F 1.2(13) . . . . ?
N004 C009 C00C C00I 179.9(8) . . . . ?
C006 C007 C00B C00E -0.9(14) . . . . ?
C007 N004 C008 O002 -2.9(12) . . . . ?
C007 N004 C008 C00A 176.5(7) . . . . ?
C007 N004 C009 O003 -1.7(13) . . . . ?
C007 N004 C009 C00C -178.6(8) . . . . ?
C007 C006 C00D N005 2.6(16) . . . . ?
C007 C00B C00E N005 -1.1(16) . . . . ?
C008 N004 C007 C006 -78.1(11) . . . . ?
C008 N004 C007 C00B 103.6(10) . . . . ?
C008 N004 C009 O003 179.5(9) . . . . ?
C008 N004 C009 C00C 2.5(13) . . . . ?
C008 C00A C00F C00C 0.0(12) . . . . ?
C008 C00A C00F C00K 177.8(8) . . . . ?
C008 C00A C00H C00G 179.2(8) . . . . ?
C009 N004 C007 C006 103.0(10) . . . . ?
C009 N004 C007 C00B -75.2(11) . . . . ?
C009 N004 C008 O002 175.8(8) . . . . ?
C009 N004 C008 C00A -4.7(12) . . . . ?
C009 C00C C00F C00A -2.3(13) . . . . ?
C009 C00C C00F C00K 180.0(8) . . . . ?
C009 C00C C00I C00J -179.8(9) . . . . ?
C00A C00F C00K C00L 2.6(13) . . . . ?
C00A C00F C00K C00M -178.6(8) . . . . ?
C00C C00F C00K C00L -179.7(8) . . . . ?
C00C C00F C00K C00M -0.9(13) . . . . ?
C00C C00I C00J C00M 0.6(15) . . . . ?
C00D N005 C00E C00B 3.6(15) . . . . ?
C00D C006 C007 N004 -178.0(8) . . . . ?
C00D C006 C007 C00B 0.3(14) . . . . ?
C00E N005 C00D C006 -4.4(16) . . . . ?
C00F C00A C00H C00G -2.4(13) . . . . ?
C00F C00C C00I C00J -1.0(14) . . . . ?
C00F C00K C00L C00G -1.8(14) . . . . ?
C00F C00K C00M Br01 -179.1(6) . . . . ?
C00F C00K C00M C00J 0.5(14) . . . . ?
C00H C00A C00F C00C -178.3(8) . . . . ?
C00H C00A C00F C00K -0.5(12) . . . . ?
C00H C00G C00L C00K -1.1(15) . . . . ?
C00I C00C C00F C00A 179.0(8) . . . . ?
C00I C00C C00F C00K 1.2(13) . . . . ?
C00I C00J C00M Br01 179.3(7) . . . . ?
C00I C00J C00M C00K -0.3(16) . . . . ?
C00L C00G C00H C00A 3.3(15) . . . . ?
C00L C00K C00M Br01 -0.5(13) . . . . ?
C00L C00K C00M C00J 179.1(9) . . . . ?
C00M C00K C00L C00G 179.6(9) . . . . ?

_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_bznmi_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2085229'
loop_
_audit_author_name
_audit_author_address
'Anindita Das'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-05-22 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C18 H10 Br N O2), 0.5(C17.5 H9.5 Br N O2)'
_chemical_formula_sum            'C17.75 H9.75 Br N O2'
_chemical_formula_weight         348.92
_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'
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'

_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                   6.929(11)
_cell_length_b                   16.018(9)
_cell_length_c                   24.94(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.66(8)
_cell_angle_gamma                90
_cell_volume                     2759(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2653
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1662 before and 0.1095 after correction. The Ratio of minimum to maximum transmission is 0.7130. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1561
_diffrn_reflns_av_unetI/netI     0.1875
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19655
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.713
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      100.57
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2259
_reflns_number_total             5159
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.023
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2496
_refine_ls_R_factor_gt           0.1262
_refine_ls_restrained_S_all      1.037
_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)+(0.1769P)²+21.5716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3163
_refine_ls_wR_factor_ref         0.3903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C0AA) = Uanis(C3)
Uanis(C3) = Uanis(C1)
Uanis(C018) = Uanis(C4)
Uanis(C00A) = Uanis(C00V)
3. Others
 Sof(H013)=Sof(Br0A)=1-FVAR(1)
 Sof(H010)=Sof(Br1)=FVAR(1)
 Fixed Sof: C4(0.5) H4(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00L(H00L), C00N(H00N), C00P(H00P), C0AA(H0AA),
 C3(H3), C1(H1), C4(H4), C2(H2), C00S(H00S), C00T(H00T), C00W(H00W), C00Y(H00Y),
  C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C017(H017),
 C018(H018)
4.b Fitted hexagon refined as free rotating group:
 C00Q(C0AA,C3,C1,C4,C2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.3411(3) 0.14244(11) 0.45699(7) 0.0705(7) Uani 1 1 d . . . . .
O004 O 0.5364(11) 0.1111(5) 0.1943(4) 0.039(2) Uani 1 1 d . . . . .
O005 O 0.9678(12) 0.2941(5) 0.2213(4) 0.040(2) Uani 1 1 d . . . . .
O006 O 0.4721(12) -0.1644(5) 0.2295(4) 0.045(2) Uani 1 1 d . . . . .
O007 O 1.0316(13) 0.0178(5) 0.1934(4) 0.052(3) Uani 1 1 d . . . . .
N008 N 0.9932(13) 0.1569(5) 0.2059(4) 0.031(2) Uani 1 1 d . . . . .
N009 N 0.4922(13) -0.0261(5) 0.2113(4) 0.031(2) Uani 1 1 d . . . . .
C00A C 0.4532(17) 0.0736(7) 0.2819(6) 0.035(2) Uani 1 1 d . . . . .
C00B C 0.9504(16) 0.0576(6) 0.2775(5) 0.030(3) Uani 1 1 d . . . . .
C00C C 0.9303(15) 0.2081(6) 0.2955(5) 0.029(3) Uani 1 1 d . . . . .
C00D C 0.9235(14) 0.1238(7) 0.3143(5) 0.030(3) Uani 1 1 d . . . . .
C00E C 0.4259(15) 0.0098(6) 0.3189(5) 0.029(3) Uani 1 1 d . . . . .
C00F C 0.4415(14) 0.1567(6) 0.2980(6) 0.033(3) Uani 1 1 d . . . . .
H00F H 0.458967 0.200111 0.272897 0.040 Uiso 1 1 calc R . . . .
C00G C 0.4963(15) 0.0582(7) 0.2274(5) 0.031(3) Uani 1 1 d . . . . .
C00H C 0.4298(16) -0.0720(7) 0.2997(6) 0.034(3) Uani 1 1 d . . . . .
C00I C 0.9429(15) -0.0240(8) 0.2956(6) 0.042(4) Uani 1 1 d . . . . .
H00I H 0.961259 -0.068953 0.271721 0.050 Uiso 1 1 calc R . . . .
C00J C 0.4642(16) -0.0923(7) 0.2464(6) 0.035(3) Uani 1 1 d . . . . .
C00K C 0.5132(17) -0.0464(7) 0.1563(6) 0.037(3) Uani 1 1 d . . . . .
C00L C 0.4038(19) -0.1368(8) 0.3372(7) 0.046(4) Uani 1 1 d . . . . .
H00L H 0.409752 -0.193411 0.325978 0.055 Uiso 1 1 calc R . . . .
C00M C 0.3909(16) 0.0291(7) 0.3720(5) 0.032(3) Uani 1 1 d . . . . .
C00N C 0.4052(17) 0.1758(8) 0.3491(6) 0.043(4) Uani 1 1 d . . . . .
H00N H 0.398216 0.232494 0.359864 0.051 Uiso 1 1 calc R . . . .
C00O C 0.9931(15) 0.0744(7) 0.2232(6) 0.035(3) Uani 1 1 d . . . . .
C00P C 0.3659(19) -0.0257(8) 0.1180(6) 0.040(3) Uani 1 1 d . . . . .
H00P H 0.252198 0.001271 0.128022 0.048 Uiso 1 1 calc R . . . .
C00Q C 1.0159(13) 0.1737(5) 0.1518(3) 0.037(3) Uani 1 1 d . . . . .
C0AA C 0.8702(11) 0.1545(6) 0.1121(4) 0.074(3) Uani 1 1 d G . . . .
H0AA H 0.751861 0.131020 0.121710 0.088 Uiso 1 1 calc R . . . .
C3 C 0.8976(15) 0.1698(7) 0.0584(3) 0.074(3) Uani 1 1 d G . . . .
H3 H 0.797968 0.156664 0.031266 0.088 Uiso 1 1 calc R . . . .
C1 C 1.0706(17) 0.2041(7) 0.0444(3) 0.074(3) Uani 1 1 d G . . . .
H1 H 1.089362 0.214555 0.007679 0.088 Uiso 1 1 calc R . . . .
C4 C 1.2164(13) 0.2233(7) 0.0841(5) 0.046(3) Uani 0.5 1 d G . P . .
H4 H 1.334653 0.246802 0.074535 0.055 Uiso 0.5 1 calc R . P . .
C2 C 1.1890(11) 0.2081(6) 0.1378(4) 0.064(5) Uani 1 1 d G . . . .
H2 H 1.288550 0.221158 0.164979 0.077 Uiso 1 1 calc R . . . .
C00R C 0.9615(16) 0.2246(8) 0.2398(6) 0.037(3) Uani 1 1 d . . . . .
C00S C 0.3615(16) -0.0385(8) 0.4078(6) 0.047(4) Uani 1 1 d . . . . .
H00S H 0.336207 -0.027594 0.444002 0.056 Uiso 1 1 calc R . . . .
C00T C 0.9092(17) -0.0395(8) 0.3475(7) 0.047(4) Uani 1 1 d . . . . .
H00T H 0.905265 -0.095759 0.359302 0.057 Uiso 1 1 calc R . . . .
C00U C 0.8869(16) 0.1084(8) 0.3672(6) 0.041(3) Uani 1 1 d . . . . .
C00V C 0.3787(17) 0.1135(7) 0.3851(5) 0.035(2) Uani 1 1 d . . . . .
C00W C 0.8980(16) 0.2731(7) 0.3290(6) 0.035(3) Uani 1 1 d . . . . .
H00W H 0.897248 0.329033 0.316311 0.042 Uiso 1 1 calc R . . . .
C00Y C 0.3698(19) -0.1187(10) 0.3897(7) 0.055(4) Uani 1 1 d . . . . .
H00Y H 0.351818 -0.163236 0.413968 0.066 Uiso 1 1 calc R . . . .
C00Z C 0.8664(17) 0.2558(8) 0.3822(6) 0.043(4) Uani 1 1 d . . . . .
H00Z H 0.850388 0.300717 0.406288 0.052 Uiso 1 1 calc R . . . .
C010 C 0.8797(17) 0.0251(10) 0.3847(7) 0.053(4) Uani 1 1 d . . . . .
H010 H 0.855428 0.012443 0.420731 0.064 Uiso 0.311(4) 1 calc R . P A 1
C011 C 0.6820(18) -0.0853(8) 0.1430(6) 0.041(3) Uani 1 1 d . . . . .
H011 H 0.781830 -0.098963 0.169944 0.050 Uiso 1 1 calc R . . . .
C012 C 0.387(2) -0.0445(9) 0.0657(7) 0.059(4) Uani 1 1 d . . . . .
H012 H 0.287789 -0.028376 0.039048 0.070 Uiso 1 1 calc R . . . .
C013 C 0.8580(19) 0.1777(9) 0.4001(6) 0.049(4) Uani 1 1 d . . . . .
H013 H 0.831554 0.168499 0.436386 0.058 Uiso 0.689(4) 1 calc R . P A 2
C017 C 0.551(2) -0.0876(9) 0.0496(7) 0.064(5) Uani 1 1 d . . . . .
H017 H 0.560690 -0.104961 0.013490 0.077 Uiso 1 1 calc R . . . .
C018 C 0.700(2) -0.1032(8) 0.0908(6) 0.046(3) Uani 1 1 d . . . . .
H018 H 0.818244 -0.127201 0.081254 0.055 Uiso 1 1 calc R . . . .
Br1 Br 0.8169(8) 0.1712(4) 0.4745(2) 0.073(2) Uani 0.311(4) 1 d . . P A 1
Br0A Br 0.8445(3) -0.01024(16) 0.45020(10) 0.0657(10) Uani 0.689(4) 1 d . . P A
2


_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 C00V 1.891(13) . ?
O004 C00G 1.231(14) . ?
O005 C00R 1.207(14) . ?
O006 C00J 1.231(13) . ?
O007 C00O 1.216(14) . ?
N008 C00O 1.390(15) . ?
N008 C00Q 1.396(13) . ?
N008 C00R 1.403(15) . ?
N009 C00G 1.407(14) . ?
N009 C00J 1.399(15) . ?
N009 C00K 1.428(16) . ?
C00A C00E 1.399(17) . ?
C00A C00F 1.394(15) . ?
C00A C00G 1.438(18) . ?
C00B C00D 1.425(16) . ?
C00B C00I 1.384(17) . ?
C00B C00O 1.436(18) . ?
C00C C00D 1.431(16) . ?
C00C C00R 1.446(18) . ?
C00C C00W 1.366(16) . ?
C00D C00U 1.387(18) . ?
C00E C00H 1.396(16) . ?
C00E C00M 1.401(17) . ?
C00F H00F 0.9500 . ?
C00F C00N 1.354(18) . ?
C00H C00J 1.409(18) . ?
C00H C00L 1.417(18) . ?
C00I H00I 0.9500 . ?
C00I C00T 1.36(2) . ?
C00K C00P 1.381(18) . ?
C00K C011 1.390(16) . ?
C00L H00L 0.9500 . ?
C00L C00Y 1.38(2) . ?
C00M C00S 1.427(18) . ?
C00M C00V 1.395(16) . ?
C00N H00N 0.9500 . ?
C00N C00V 1.364(18) . ?
C00P H00P 0.9500 . ?
C00P C012 1.358(19) . ?
C00Q C0AA 1.3900 . ?
C00Q C2 1.3900 . ?
C0AA H0AA 0.9500 . ?
C0AA C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C2 1.3900 . ?
C2 H2 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.364(19) . ?
C00T H00T 0.9500 . ?
C00T C010 1.42(2) . ?
C00U C010 1.406(19) . ?
C00U C013 1.402(19) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.388(18) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.332(19) . ?
C010 H010 0.9500 . ?
C010 Br0A 1.765(16) . ?
C011 H011 0.9500 . ?
C011 C018 1.348(18) . ?
C012 H012 0.9500 . ?
C012 C017 1.42(2) . ?
C013 H013 0.9500 . ?
C013 Br1 1.904(16) . ?
C017 H017 0.9500 . ?
C017 C018 1.42(2) . ?
C018 H018 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
C00O N008 C00Q 119.0(10) . . ?
C00O N008 C00R 123.0(12) . . ?
C00Q N008 C00R 118.0(9) . . ?
C00G N009 C00K 119.4(10) . . ?
C00J N009 C00G 123.4(11) . . ?
C00J N009 C00K 117.2(9) . . ?
C00E C00A C00G 123.2(10) . . ?
C00F C00A C00E 119.6(12) . . ?
C00F C00A C00G 117.2(12) . . ?
C00D C00B C00O 121.0(10) . . ?
C00I C00B C00D 118.9(13) . . ?
C00I C00B C00O 120.1(11) . . ?
C00D C00C C00R 119.9(11) . . ?
C00W C00C C00D 120.4(12) . . ?
C00W C00C C00R 119.6(11) . . ?
C00B C00D C00C 118.8(12) . . ?
C00U C00D C00B 121.6(11) . . ?
C00U C00D C00C 119.6(11) . . ?
C00A C00E C00M 120.3(10) . . ?
C00H C00E C00A 116.9(12) . . ?
C00H C00E C00M 122.7(11) . . ?
C00A C00F H00F 119.8 . . ?
C00N C00F C00A 120.4(13) . . ?
C00N C00F H00F 119.8 . . ?
O004 C00G N009 118.0(12) . . ?
O004 C00G C00A 126.3(10) . . ?
N009 C00G C00A 115.7(11) . . ?
C00E C00H C00J 123.3(11) . . ?
C00E C00H C00L 117.1(13) . . ?
C00J C00H C00L 119.6(11) . . ?
C00B C00I H00I 120.1 . . ?
C00T C00I C00B 119.8(13) . . ?
C00T C00I H00I 120.1 . . ?
O006 C00J N009 119.0(13) . . ?
O006 C00J C00H 123.7(12) . . ?
N009 C00J C00H 117.3(10) . . ?
C00P C00K N009 118.9(11) . . ?
C00P C00K C011 122.0(14) . . ?
C011 C00K N009 119.0(12) . . ?
C00H C00L H00L 119.6 . . ?
C00Y C00L C00H 120.7(13) . . ?
C00Y C00L H00L 119.6 . . ?
C00E C00M C00S 117.9(11) . . ?
C00V C00M C00E 116.9(11) . . ?
C00V C00M C00S 125.1(13) . . ?
C00F C00N H00N 120.0 . . ?
C00F C00N C00V 119.9(12) . . ?
C00V C00N H00N 120.0 . . ?
O007 C00O N008 121.0(13) . . ?
O007 C00O C00B 120.6(11) . . ?
N008 C00O C00B 118.4(10) . . ?
C00K C00P H00P 120.6 . . ?
C012 C00P C00K 118.9(13) . . ?
C012 C00P H00P 120.6 . . ?
C0AA C00Q N008 120.9(7) . . ?
C0AA C00Q C2 120.0 . . ?
C2 C00Q N008 119.1(7) . . ?
C00Q C0AA H0AA 120.0 . . ?
C3 C0AA C00Q 120.0 . . ?
C3 C0AA H0AA 120.0 . . ?
C0AA C3 H3 120.0 . . ?
C0AA C3 C1 120.0 . . ?
C1 C3 H3 120.0 . . ?
C3 C1 H1 120.0 . . ?
C4 C1 C3 120.0 . . ?
C4 C1 H1 120.0 . . ?
C1 C4 H4 120.0 . . ?
C2 C4 C1 120.0 . . ?
C2 C4 H4 120.0 . . ?
C00Q C2 H2 120.0 . . ?
C4 C2 C00Q 120.0 . . ?
C4 C2 H2 120.0 . . ?
O005 C00R N008 118.0(13) . . ?
O005 C00R C00C 123.2(11) . . ?
N008 C00R C00C 118.7(11) . . ?
C00M C00S H00S 120.1 . . ?
C00Y C00S C00M 119.7(14) . . ?
C00Y C00S H00S 120.1 . . ?
C00I C00T H00T 118.8 . . ?
C00I C00T C010 122.5(13) . . ?
C010 C00T H00T 118.8 . . ?
C00D C00U C010 118.5(13) . . ?
C00D C00U C013 117.5(12) . . ?
C013 C00U C010 124.0(15) . . ?
C00M C00V Br01 118.3(10) . . ?
C00N C00V Br01 118.8(9) . . ?
C00N C00V C00M 122.8(13) . . ?
C00C C00W H00W 120.7 . . ?
C00C C00W C00Z 118.6(12) . . ?
C00Z C00W H00W 120.7 . . ?
C00L C00Y H00Y 119.1 . . ?
C00S C00Y C00L 121.8(14) . . ?
C00S C00Y H00Y 119.1 . . ?
C00W C00Z H00Z 119.3 . . ?
C013 C00Z C00W 121.5(12) . . ?
C013 C00Z H00Z 119.3 . . ?
C00T C010 H010 120.6 . . ?
C00T C010 Br0A 114.2(11) . . ?
C00U C010 C00T 118.7(14) . . ?
C00U C010 H010 120.6 . . ?
C00U C010 Br0A 127.0(13) . . ?
C00K C011 H011 120.8 . . ?
C018 C011 C00K 118.3(13) . . ?
C018 C011 H011 120.8 . . ?
C00P C012 H012 119.0 . . ?
C00P C012 C017 122.0(16) . . ?
C017 C012 H012 119.0 . . ?
C00U C013 H013 118.8 . . ?
C00U C013 Br1 124.5(11) . . ?
C00Z C013 C00U 122.4(14) . . ?
C00Z C013 H013 118.8 . . ?
C00Z C013 Br1 113.1(12) . . ?
C012 C017 H017 122.1 . . ?
C012 C017 C018 115.9(16) . . ?
C018 C017 H017 122.1 . . ?
C011 C018 C017 122.7(13) . . ?
C011 C018 H018 118.7 . . ?
C017 C018 H018 118.7 . . ?

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
N008 C00Q C0AA C3 -178.4(9) . . . . ?
N008 C00Q C2 C4 178.4(9) . . . . ?
N009 C00K C00P C012 179.6(11) . . . . ?
N009 C00K C011 C018 -179.2(11) . . . . ?
C00A C00E C00H C00J 1.6(16) . . . . ?
C00A C00E C00H C00L 179.5(10) . . . . ?
C00A C00E C00M C00S 179.2(10) . . . . ?
C00A C00E C00M C00V 2.1(16) . . . . ?
C00A C00F C00N C00V -0.4(17) . . . . ?
C00B C00D C00U C010 1.0(16) . . . . ?
C00B C00D C00U C013 -178.6(10) . . . . ?
C00B C00I C00T C010 0.4(17) . . . . ?
C00C C00D C00U C010 179.6(10) . . . . ?
C00C C00D C00U C013 0.0(15) . . . . ?
C00C C00W C00Z C013 -3.2(17) . . . . ?
C00D C00B C00I C00T 0.4(16) . . . . ?
C00D C00B C00O O007 173.9(10) . . . . ?
C00D C00B C00O N008 -4.8(15) . . . . ?
C00D C00C C00R O005 179.6(10) . . . . ?
C00D C00C C00R N008 -2.8(15) . . . . ?
C00D C00C C00W C00Z 2.6(16) . . . . ?
C00D C00U C010 C00T -0.3(16) . . . . ?
C00D C00U C010 Br0A 177.5(9) . . . . ?
C00D C00U C013 C00Z -0.6(18) . . . . ?
C00D C00U C013 Br1 -177.2(9) . . . . ?
C00E C00A C00F C00N 0.5(16) . . . . ?
C00E C00A C00G O004 -174.1(11) . . . . ?
C00E C00A C00G N009 5.6(16) . . . . ?
C00E C00H C00J O006 178.3(10) . . . . ?
C00E C00H C00J N009 -1.1(16) . . . . ?
C00E C00H C00L C00Y 2.0(17) . . . . ?
C00E C00M C00S C00Y 0.6(16) . . . . ?
C00E C00M C00V Br01 -177.7(8) . . . . ?
C00E C00M C00V C00N -2.1(17) . . . . ?
C00F C00A C00E C00H 176.9(10) . . . . ?
C00F C00A C00E C00M -1.3(16) . . . . ?
C00F C00A C00G O004 5.1(17) . . . . ?
C00F C00A C00G N009 -175.2(10) . . . . ?
C00F C00N C00V Br01 176.9(9) . . . . ?
C00F C00N C00V C00M 1.3(18) . . . . ?
C00G N009 C00J O006 -176.5(10) . . . . ?
C00G N009 C00J C00H 3.0(15) . . . . ?
C00G N009 C00K C00P -69.0(14) . . . . ?
C00G N009 C00K C011 110.1(12) . . . . ?
C00G C00A C00E C00H -4.0(16) . . . . ?
C00G C00A C00E C00M 177.8(10) . . . . ?
C00G C00A C00F C00N -178.7(10) . . . . ?
C00H C00E C00M C00S 1.0(16) . . . . ?
C00H C00E C00M C00V -176.1(11) . . . . ?
C00H C00L C00Y C00S -0.5(19) . . . . ?
C00I C00B C00D C00C -179.7(10) . . . . ?
C00I C00B C00D C00U -1.1(16) . . . . ?
C00I C00B C00O O007 -3.3(16) . . . . ?
C00I C00B C00O N008 177.9(10) . . . . ?
C00I C00T C010 C00U -0.4(17) . . . . ?
C00I C00T C010 Br0A -178.5(9) . . . . ?
C00J N009 C00G O004 174.6(10) . . . . ?
C00J N009 C00G C00A -5.1(15) . . . . ?
C00J N009 C00K C00P 109.7(12) . . . . ?
C00J N009 C00K C011 -71.2(13) . . . . ?
C00J C00H C00L C00Y -180.0(11) . . . . ?
C00K N009 C00G O004 -6.8(15) . . . . ?
C00K N009 C00G C00A 173.5(10) . . . . ?
C00K N009 C00J O006 5.0(15) . . . . ?
C00K N009 C00J C00H -175.6(10) . . . . ?
C00K C00P C012 C017 2(2) . . . . ?
C00K C011 C018 C017 -3.2(19) . . . . ?
C00L C00H C00J O006 0.5(17) . . . . ?
C00L C00H C00J N009 -178.9(10) . . . . ?
C00M C00E C00H C00J 179.8(10) . . . . ?
C00M C00E C00H C00L -2.3(16) . . . . ?
C00M C00S C00Y C00L -0.8(18) . . . . ?
C00O N008 C00Q C0AA 70.0(11) . . . . ?
C00O N008 C00Q C2 -108.4(9) . . . . ?
C00O N008 C00R O005 178.7(10) . . . . ?
C00O N008 C00R C00C 1.0(16) . . . . ?
C00O C00B C00D C00C 3.0(15) . . . . ?
C00O C00B C00D C00U -178.4(10) . . . . ?
C00O C00B C00I C00T 177.7(11) . . . . ?
C00P C00K C011 C018 -0.1(18) . . . . ?
C00P C012 C017 C018 -5(2) . . . . ?
C00Q N008 C00O O007 7.4(15) . . . . ?
C00Q N008 C00O C00B -173.8(9) . . . . ?
C00Q N008 C00R O005 -4.6(15) . . . . ?
C00Q N008 C00R C00C 177.6(9) . . . . ?
C00Q C0AA C3 C1 0.0 . . . . ?
C0AA C00Q C2 C4 0.0 . . . . ?
C0AA C3 C1 C4 0.0 . . . . ?
C3 C1 C4 C2 0.0 . . . . ?
C1 C4 C2 C00Q 0.0 . . . . ?
C2 C00Q C0AA C3 0.0 . . . . ?
C00R N008 C00O O007 -176.0(11) . . . . ?
C00R N008 C00O C00B 2.8(15) . . . . ?
C00R N008 C00Q C0AA -106.8(9) . . . . ?
C00R N008 C00Q C2 74.8(11) . . . . ?
C00R C00C C00D C00B 0.8(15) . . . . ?
C00R C00C C00D C00U -177.8(10) . . . . ?
C00R C00C C00W C00Z 179.3(10) . . . . ?
C00S C00M C00V Br01 5.4(16) . . . . ?
C00S C00M C00V C00N -179.0(11) . . . . ?
C00V C00M C00S C00Y 177.4(12) . . . . ?
C00W C00C C00D C00B 177.6(10) . . . . ?
C00W C00C C00D C00U -1.0(15) . . . . ?
C00W C00C C00R O005 2.8(17) . . . . ?
C00W C00C C00R N008 -179.6(10) . . . . ?
C00W C00Z C013 C00U 2.2(19) . . . . ?
C00W C00Z C013 Br1 179.2(9) . . . . ?
C010 C00U C013 C00Z 179.8(12) . . . . ?
C010 C00U C013 Br1 3.2(18) . . . . ?
C011 C00K C00P C012 0.5(18) . . . . ?
C012 C017 C018 C011 6(2) . . . . ?
C013 C00U C010 C00T 179.3(11) . . . . ?
C013 C00U C010 Br0A -2.9(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
