# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sc-2brndi_1
_database_code_depnum_ccdc_archive 'CCDC 2323962'
loop_
_audit_author_name
_audit_author_address
Ratheesh
;IISER Kolkata
India
;
_audit_update_record             
;
2024-01-08 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H36 Br2 N2 O4'
_chemical_formula_sum            'C30 H36 Br2 N2 O4'
_chemical_formula_weight         648.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Br'
_chemical_oxdiff_usercomment     @RT
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.13630(10)
_cell_length_b                   7.0488(2)
_cell_length_c                   20.6300(6)
_cell_angle_alpha                87.499(2)
_cell_angle_beta                 87.373(2)
_cell_angle_gamma                75.469(2)
_cell_volume                     721.85(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0740
_cell_measurement_theta_min      2.1480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.3
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6817
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.144
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     80.00 159.00   0.50    0.80    --   96.67  42.00 -30.00  158
  2  ω     82.00 134.00   0.50    0.80    --   96.67  25.00  60.00  104
  3  ω     84.00 164.00   0.50    0.80    --   96.67  33.00 -60.00  160
  4  ω    100.00 140.00   0.50    0.80    --   96.67  33.00-150.00   80
  5  ω     81.00 157.00   0.50    0.80    --   96.67  50.00-120.00  152
  6  ω     67.00 113.00   0.50    0.20    --   41.33  21.00  90.00   92
  7  ω     22.00  60.00   0.50    0.20    --   41.33  21.00  90.00   76
  8  ω    -35.00  17.00   0.50    0.20    --  -41.33  43.00 120.00  104
  9  ω    -37.00 -12.00   0.50    0.20    --  -41.33  32.00 -30.00   50
 10  ω     -9.00  17.00   0.50    0.20    --  -41.33  32.00 -30.00   52
 11  ω    -19.00  35.00   0.50    0.20    --  -41.33  11.00-120.00  108
 12  ω     46.00  72.00   0.50    0.80    --   96.67-145.00-150.00   52
 13  ω     73.00 123.00   0.50    0.80    --   96.67-145.00-150.00  100
 14  ω     39.00  98.00   0.50    0.20    --   41.33-135.00 -54.00  118
 15  ω     56.00  99.00   0.50    0.80    --   96.67-135.00 -54.00   86
 16  ω     98.00 127.00   0.50    0.80    --   96.67-145.00  30.00   58
 17  ω     39.00  98.00   0.50    0.20    --   41.33-135.00 124.00  118
 18  ω     76.00 102.00   0.50    0.80    --   96.67-135.00 124.00   52
 19  ω     49.00  96.00   0.50    0.80    --   96.67-145.00  60.00   94
 20  ω     56.00  92.00   0.50    0.80    --   96.67-145.00  30.00   72
 21  ω     45.00 106.00   0.50    0.80    --   96.67 -96.00 -60.00  122
 22  ω     25.00 105.00   0.50    0.80    --   96.67 -96.00-180.00  160
 23  ω    -28.00  10.00   0.50    0.20    --   41.33 -11.00 -90.00   76
 24  ω     31.00  57.00   0.50    0.80    --   96.67 -50.00-120.00   52
 25  ω     39.00  68.00   0.50    0.80    --   96.67 -59.00-180.00   58
 26  ω     31.00  57.00   0.50    0.80    --   96.67 -50.00 -90.00   52
 27  ω     31.00  83.00   0.50    0.80    --   96.67 -68.00 -30.00  104
 28  ω     30.00  56.00   0.50    0.80    --   96.67 -50.00 -30.00   52
 29  ω     30.00  57.00   0.50    0.80    --   96.67 -50.00   0.00   54
 30  ω     30.00  55.00   0.50    0.80    --   96.67 -50.00  30.00   50
 31  ω     54.00 104.00   0.50    0.80    --   96.67 -77.00  30.00  100
 32  ω     28.00  78.00   0.50    0.80    --   96.67 -77.00  90.00  100
 33  ω     30.00  57.00   0.50    0.80    --   96.67 -50.00 150.00   54
 34  ω      5.00  37.00   0.50    0.20    --   41.33 -32.00 150.00   64
 35  ω     96.00 125.00   0.50    0.80    --   96.67 145.00-120.00   58
 36  ω    102.00 127.00   0.50    0.80    --   96.67 135.00-169.00   50
 37  ω    121.00 169.00   0.50    0.80    --   96.67  96.00-120.00   96
 38  ω    102.00 153.00   0.50    0.80    --   96.67 117.00 -30.00  102
 39  ω     88.00 164.00   0.50    0.80    --   96.67 135.00  10.00  152
 40  ω   -107.00 -72.00   0.50    0.20    --  -41.33 -54.00 -30.00   70
 41  ω    -64.00 -22.00   0.50    0.20    --  -41.33 -54.00 -30.00   84
 42  ω    -82.00 -56.00   0.50    0.80    --  -82.50 -75.00 141.67   52
 43  ω   -152.00 -94.00   0.50    0.80    --  -82.50 -75.00 141.67  116
 44  ω   -150.00 -66.00   0.50    0.80    --  -82.50-135.00 124.00  168
 45  ω   -149.00-123.00   0.50    0.80    --  -82.50 -87.00  30.00   52
 46  ω   -122.00 -79.00   0.50    0.80    --  -82.50 -87.00  30.00   86
 47  ω   -150.00 -66.00   0.50    0.80    --  -82.50-135.00 -54.00  168
 48  ω   -146.00-120.00   0.50    0.80    --  -82.50 -87.00-120.00   52
 49  ω    -42.00 -17.00   0.50    0.80    --  -82.50  42.00  30.00   50
 50  ω    -59.00 -33.00   0.50    0.80    --  -82.50  59.00  30.00   52
 51  ω    -94.00 -18.00   0.50    0.20    --  -41.33 135.00  10.00  152
 52  ω    -80.00 -55.00   0.50    0.80    --  -82.50 135.00  10.00   50
 53  ω    -94.00 -18.00   0.50    0.20    --  -41.33 135.00-169.00  152
 54  ω    -94.00 -18.00   0.50    0.80    --  -82.50 135.00-169.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261099000
_diffrn_orient_matrix_UB_12      -0.0602765000
_diffrn_orient_matrix_UB_13      -0.0698268000
_diffrn_orient_matrix_UB_21      -0.0980439000
_diffrn_orient_matrix_UB_22      -0.1784514000
_diffrn_orient_matrix_UB_23      0.0268070000
_diffrn_orient_matrix_UB_31      -0.2929758000
_diffrn_orient_matrix_UB_32      0.1247141000
_diffrn_orient_matrix_UB_33      0.0001072000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2364
_reflns_number_total             2590
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.049
_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)+(0.0851P)²+0.1783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00D(H00D)
1.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00E(H00C,H00E), C00G(H00I,H00J), C00H(H00K,H00L), C00J(H00P,
 H00Q)
1.c Aromatic/amide H refined with riding coordinates:
 C006(H006)
1.d Idealised Me refined as rotating group:
 C00F(H00F,H00G,H00H), C00I(H00M,H00N,H00O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.82265(7) 0.92123(4) 0.60249(2) 0.05915(18) Uani 1 1 d . . . . .
O002 O 0.9584(5) 0.7254(4) 0.35750(13) 0.0680(7) Uani 1 1 d . . . . .
O003 O 0.4686(7) 0.3004(4) 0.31178(13) 0.0756(7) Uani 1 1 d . . . . .
N004 N 0.7050(5) 0.5171(4) 0.33398(13) 0.0526(6) Uani 1 1 d . . . . .
C005 C 0.5421(6) 0.6204(4) 0.57734(16) 0.0478(6) Uani 1 1 d . . . . .
C006 C 0.7780(6) 0.7443(5) 0.48681(16) 0.0519(7) Uani 1 1 d . . . . .
H006 H 0.884105 0.827088 0.471532 0.062 Uiso 1 1 calc R U . . .
C007 C 0.4613(6) 0.4993(4) 0.53341(15) 0.0464(6) Uani 1 1 d . . . . .
C008 C 0.6988(6) 0.7439(4) 0.55308(16) 0.0493(6) Uani 1 1 d . . . . .
C009 C 0.7026(6) 0.6262(5) 0.44453(16) 0.0491(7) Uani 1 1 d . . . . .
C00A C 0.8006(6) 0.6302(5) 0.37581(17) 0.0532(7) Uani 1 1 d . . . . .
C00B C 0.5386(7) 0.3919(5) 0.35239(16) 0.0519(7) Uani 1 1 d . . . . .
C00C C 0.7992(7) 0.5145(5) 0.26504(16) 0.0573(7) Uani 1 1 d . . . . .
H00A H 0.843664 0.380300 0.250976 0.069 Uiso 1 1 calc R U . . .
H00B H 0.962627 0.560121 0.261545 0.069 Uiso 1 1 calc R U . . .
C00D C 0.5937(8) 0.6410(6) 0.21934(17) 0.0638(8) Uani 1 1 d . . . . .
H00D H 0.427862 0.596308 0.224886 0.077 Uiso 1 1 calc R U . . .
C00E C 0.5246(9) 0.8564(6) 0.2349(2) 0.0780(11) Uani 1 1 d . . . . .
H00C H 0.499878 0.867796 0.281594 0.094 Uiso 1 1 calc R U . . .
H00E H 0.675954 0.909557 0.221313 0.094 Uiso 1 1 calc R U . . .
C00F C 0.2764(10) 0.9787(8) 0.2035(3) 0.0993(16) Uani 1 1 d . . . . .
H00F H 0.295322 0.964714 0.157280 0.149 Uiso 1 1 calc R U . . .
H00G H 0.253589 1.113872 0.213308 0.149 Uiso 1 1 calc R U . . .
H00H H 0.122054 0.935536 0.219727 0.149 Uiso 1 1 calc R U . . .
C00G C 0.6997(13) 0.6027(9) 0.1494(2) 0.0991(17) Uani 1 1 d . . . . .
H00I H 0.888600 0.603078 0.146522 0.119 Uiso 1 1 calc R U . . .
H00J H 0.603807 0.708545 0.121210 0.119 Uiso 1 1 calc R U . . .
C00H C 0.6681(19) 0.4037(11) 0.1246(3) 0.142(3) Uani 1 1 d . . . . .
H00K H 0.755672 0.299777 0.154477 0.171 Uiso 1 1 calc R U . . .
H00L H 0.478076 0.406878 0.126096 0.171 Uiso 1 1 calc R U . . .
C00I C 0.702(3) 0.1735(16) 0.0394(6) 0.206(6) Uani 1 1 d . . . . .
H00M H 0.738825 0.158779 -0.006379 0.308 Uiso 1 1 calc R U . . .
H00N H 0.514023 0.185054 0.048881 0.308 Uiso 1 1 calc R U . . .
H00O H 0.806371 0.060963 0.062552 0.308 Uiso 1 1 calc R U . . .
C00J C 0.775(3) 0.3538(17) 0.0600(4) 0.194(5) Uani 1 1 d . . . . .
H00P H 0.969125 0.331621 0.059007 0.233 Uiso 1 1 calc R U . . .
H00Q H 0.703389 0.461974 0.029878 0.233 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
Br01 C008 1.891(3) . ?
O002 C00A 1.214(4) . ?
O003 C00B 1.199(4) . ?
N004 C00A 1.384(4) . ?
N004 C00B 1.405(4) . ?
N004 C00C 1.480(4) . ?
C005 C007 1.415(5) . ?
C005 C008 1.390(4) . ?
C005 C00B 1.494(5) 2_666 ?
C006 H006 0.9300 . ?
C006 C008 1.409(5) . ?
C006 C009 1.364(5) . ?
C007 C007 1.417(6) 2_666 ?
C007 C009 1.415(4) 2_666 ?
C009 C00A 1.484(5) . ?
C00C H00A 0.9700 . ?
C00C H00B 0.9700 . ?
C00C C00D 1.531(5) . ?
C00D H00D 0.9800 . ?
C00D C00E 1.515(6) . ?
C00D C00G 1.530(6) . ?
C00E H00C 0.9700 . ?
C00E H00E 0.9700 . ?
C00E C00F 1.505(6) . ?
C00F H00F 0.9600 . ?
C00F H00G 0.9600 . ?
C00F H00H 0.9600 . ?
C00G H00I 0.9700 . ?
C00G H00J 0.9700 . ?
C00G C00H 1.562(11) . ?
C00H H00K 0.9700 . ?
C00H H00L 0.9700 . ?
C00H C00J 1.441(11) . ?
C00I H00M 0.9600 . ?
C00I H00N 0.9600 . ?
C00I H00O 0.9600 . ?
C00I C00J 1.495(16) . ?
C00J H00P 0.9700 . ?
C00J H00Q 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
C00A N004 C00B 125.2(3) . . ?
C00A N004 C00C 118.3(3) . . ?
C00B N004 C00C 116.3(3) . . ?
C007 C005 C00B 119.2(3) . 2_666 ?
C008 C005 C007 118.1(3) . . ?
C008 C005 C00B 122.7(3) . 2_666 ?
C008 C006 H006 119.2 . . ?
C009 C006 H006 119.2 . . ?
C009 C006 C008 121.5(3) . . ?
C005 C007 C007 121.6(4) . 2_666 ?
C005 C007 C009 120.3(3) . 2_666 ?
C009 C007 C007 118.1(4) 2_666 2_666 ?
C005 C008 Br01 125.2(3) . . ?
C005 C008 C006 120.4(3) . . ?
C006 C008 Br01 114.3(2) . . ?
C006 C009 C007 120.2(3) . 2_666 ?
C006 C009 C00A 118.5(3) . . ?
C007 C009 C00A 121.3(3) 2_666 . ?
O002 C00A N004 121.9(3) . . ?
O002 C00A C009 121.8(3) . . ?
N004 C00A C009 116.3(3) . . ?
O003 C00B N004 119.3(3) . . ?
O003 C00B C005 123.2(3) . 2_666 ?
N004 C00B C005 117.5(3) . 2_666 ?
N004 C00C H00A 108.8 . . ?
N004 C00C H00B 108.8 . . ?
N004 C00C C00D 114.0(3) . . ?
H00A C00C H00B 107.7 . . ?
C00D C00C H00A 108.8 . . ?
C00D C00C H00B 108.8 . . ?
C00C C00D H00D 107.5 . . ?
C00E C00D C00C 112.7(3) . . ?
C00E C00D H00D 107.5 . . ?
C00E C00D C00G 112.9(4) . . ?
C00G C00D C00C 108.4(3) . . ?
C00G C00D H00D 107.5 . . ?
C00D C00E H00C 108.6 . . ?
C00D C00E H00E 108.6 . . ?
H00C C00E H00E 107.6 . . ?
C00F C00E C00D 114.7(4) . . ?
C00F C00E H00C 108.6 . . ?
C00F C00E H00E 108.6 . . ?
C00E C00F H00F 109.5 . . ?
C00E C00F H00G 109.5 . . ?
C00E C00F H00H 109.5 . . ?
H00F C00F H00G 109.5 . . ?
H00F C00F H00H 109.5 . . ?
H00G C00F H00H 109.5 . . ?
C00D C00G H00I 108.9 . . ?
C00D C00G H00J 108.9 . . ?
C00D C00G C00H 113.2(5) . . ?
H00I C00G H00J 107.8 . . ?
C00H C00G H00I 108.9 . . ?
C00H C00G H00J 108.9 . . ?
C00G C00H H00K 108.2 . . ?
C00G C00H H00L 108.2 . . ?
H00K C00H H00L 107.4 . . ?
C00J C00H C00G 116.2(9) . . ?
C00J C00H H00K 108.2 . . ?
C00J C00H H00L 108.2 . . ?
H00M C00I H00N 109.5 . . ?
H00M C00I H00O 109.5 . . ?
H00N C00I H00O 109.5 . . ?
C00J C00I H00M 109.5 . . ?
C00J C00I H00N 109.5 . . ?
C00J C00I H00O 109.5 . . ?
C00H C00J C00I 110.6(12) . . ?
C00H C00J H00P 109.5 . . ?
C00H C00J H00Q 109.5 . . ?
C00I C00J H00P 109.5 . . ?
C00I C00J H00Q 109.5 . . ?
H00P C00J H00Q 108.1 . . ?

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
N004 C00C C00D C00E 62.1(4) . . . . ?
N004 C00C C00D C00G -172.2(4) . . . . ?
C006 C009 C00A O002 4.8(5) . . . . ?
C006 C009 C00A N004 -176.1(3) . . . . ?
C007 C005 C008 Br01 178.6(2) . . . . ?
C007 C005 C008 C006 -1.2(4) . . . . ?
C007 C009 C00A O002 -174.0(3) 2_666 . . . ?
C007 C009 C00A N004 5.1(4) 2_666 . . . ?
C008 C005 C007 C007 0.7(5) . . . 2_666 ?
C008 C005 C007 C009 -178.8(3) . . . 2_666 ?
C008 C006 C009 C007 0.7(5) . . . 2_666 ?
C008 C006 C009 C00A -178.1(3) . . . . ?
C009 C006 C008 Br01 -179.3(2) . . . . ?
C009 C006 C008 C005 0.6(5) . . . . ?
C00A N004 C00B O003 -179.8(3) . . . . ?
C00A N004 C00B C005 0.1(5) . . . 2_666 ?
C00A N004 C00C C00D -102.8(4) . . . . ?
C00B N004 C00A O002 175.0(3) . . . . ?
C00B N004 C00A C009 -4.2(4) . . . . ?
C00B N004 C00C C00D 81.6(4) . . . . ?
C00B C005 C007 C007 -178.1(3) 2_666 . . 2_666 ?
C00B C005 C007 C009 2.4(4) 2_666 . . 2_666 ?
C00B C005 C008 Br01 -2.6(4) 2_666 . . . ?
C00B C005 C008 C006 177.5(3) 2_666 . . . ?
C00C N004 C00A O002 -0.2(5) . . . . ?
C00C N004 C00A C009 -179.4(3) . . . . ?
C00C N004 C00B O003 -4.5(5) . . . . ?
C00C N004 C00B C005 175.4(3) . . . 2_666 ?
C00C C00D C00E C00F -165.2(4) . . . . ?
C00C C00D C00G C00H 76.4(6) . . . . ?
C00D C00G C00H C00J -177.3(7) . . . . ?
C00E C00D C00G C00H -158.0(5) . . . . ?
C00G C00D C00E C00F 71.6(6) . . . . ?
C00G C00H C00J C00I -173.1(9) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.768
_oxdiff_exptl_absorpt_empirical_full_min 0.475
####################################################################### 
# 
# 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_scxrd_b
_database_code_depnum_ccdc_archive 'CCDC 2346855'
loop_
_audit_author_name
_audit_author_address
Ratheesh
;IISER Kolkata
India
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 N2 O4'
_chemical_formula_sum            'C30 H38 N2 O4'
_chemical_formula_weight         490.62
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.088(8)
_cell_length_b                   7.898(12)
_cell_length_c                   17.03(2)
_cell_angle_alpha                93.50(5)
_cell_angle_beta                 92.90(4)
_cell_angle_gamma                93.65(5)
_cell_volume                     680.8(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.282
_cell_measurement_theta_min      5.178
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            952
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        18.141
_diffrn_reflns_theta_max         18.141
_diffrn_reflns_theta_min         2.589
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  
"Bruker D8 QUEST''Four-circle Kappa diffractometer"
_diffrn_measurement_method       'ω and φ scans'
_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                775
_reflns_number_total             952
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.668
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.1776
_refine_ls_restrained_S_all      1.668
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3906
_refine_ls_wR_factor_ref         0.4118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H007(0.062) H009(0.093) H00B(0.072) H00A(0.124) H00C(0.124)
 H00D(0.085) H00E(0.085) H00F(0.14) H00G(0.14) H00H(0.177) H00I(0.177)
 H00J(0.27) H00K(0.27) H00L(0.326) H00M(0.326) H00N(0.326) H00O(0.379)
 H00P(0.379) H00Q(0.379)
 Fixed X: H007(-0.009302) H009(0.702237) H00B(0.08343) H00A(0.337266)
 H00C(0.527442) H00D(0.155865) H00E(0.352237) H00F(0.693577) H00G(0.883212)
 H00H(0.311862) H00I(0.603988) H00J(0.500237) H00K(0.682152) H00L(0.548674)
 H00M(0.774144) H00N(0.48733) H00O(0.984968) H00P(0.77407) H00Q(0.969782)
 Fixed Y: H007(-0.120007) H009(0.507278) H00B(-0.343645) H00A(0.35679)
 H00C(0.256408) H00D(0.468204) H00E(0.589309) H00F(0.470647) H00G(0.368204)
 H00H(0.685388) H00I(0.679092) H00J(0.220808) H00K(0.116526) H00L(0.8063)
 H00M(0.857039) H00N(0.926953) H00O(0.121687) H00P(0.185582) H00Q(0.320643)
 Fixed Z: H007(0.115121) H009(0.241378) H00B(0.027705) H00A(0.336725)
 H00C(0.282025) H00D(0.208455) H00E(0.163267) H00F(0.412989) H00G(0.358325)
 H00H(0.31776) H00I(0.355604) H00J(0.449497) H00K(0.393445) H00L(0.205523)
 H00M(0.273313) H00N(0.280382) H00O(0.480511) H00P(0.540336) H00Q(0.502401)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O001 O 0.7125(15) 0.5013(11) 0.0842(4) 0.067(3) Uani 1 1 d . . . . .
O002 O 0.0427(16) 0.1810(10) 0.1820(5) 0.081(3) Uani 1 1 d . . . . .
N003 N 0.3850(18) 0.3404(12) 0.1359(5) 0.052(3) Uani 1 1 d . . . . .
C004 C 0.588(2) 0.3696(19) 0.0835(7) 0.054(3) Uani 1 1 d . . . . .
C2 C 0.631(2) 0.2242(16) 0.0270(6) 0.047(3) Uani 1 1 d . . . . .
C1 C 0.278(2) 0.0456(16) 0.0810(7) 0.051(3) Uani 1 1 d . . . . .
C007 C 0.1285(17) -0.1058(17) 0.0800(6) 0.052(3) Uani 1 1 d . . . . .
H007 H -0.009302 -0.120007 0.115121 0.062 Uiso 1 1 calc R U . . .
C008 C 0.479(2) 0.0700(15) 0.0287(6) 0.052(3) Uani 1 1 d . . . . .
C009 C 0.521(2) 0.5030(16) 0.2618(7) 0.078(4) Uani 1 1 d . . . . .
H009 H 0.702237 0.507278 0.241378 0.093 Uiso 1 1 calc R U . . .
C00A C 0.221(3) 0.1895(18) 0.1379(7) 0.062(4) Uani 1 1 d . . . . .
C00B C 0.183(2) -0.2380(15) 0.0265(8) 0.060(3) Uani 1 1 d . . . . .
H00B H 0.083430 -0.343645 0.027705 0.072 Uiso 1 1 calc R U . . .
C00C C 0.514(2) 0.363(2) 0.3147(9) 0.103(5) Uani 1 1 d . . . . .
H00A H 0.337266 0.356790 0.336725 0.124 Uiso 1 1 calc R U . . .
H00C H 0.527442 0.256408 0.282025 0.124 Uiso 1 1 calc R U . . .
C00D C 0.338(2) 0.4832(14) 0.1913(7) 0.071(4) Uani 1 1 d . . . . .
H00D H 0.155865 0.468204 0.208455 0.085 Uiso 1 1 calc R U . . .
H00E H 0.352237 0.589309 0.163267 0.085 Uiso 1 1 calc R U . . .
C00E C 0.705(3) 0.365(2) 0.3794(10) 0.117(5) Uani 1 1 d . . . . .
H00F H 0.693577 0.470647 0.412989 0.140 Uiso 1 1 calc R U . . .
H00G H 0.883212 0.368204 0.358325 0.140 Uiso 1 1 calc R U . . .
C00F C 0.498(4) 0.676(2) 0.3051(11) 0.148(6) Uani 1 1 d . . . . .
H00H H 0.311862 0.685388 0.317760 0.177 Uiso 1 1 calc R U . . .
H00I H 0.603988 0.679092 0.355604 0.177 Uiso 1 1 calc R U . . .
C00G C 0.678(5) 0.221(4) 0.4281(16) 0.225(13) Uani 1 1 d . . . . .
H00J H 0.500237 0.220808 0.449497 0.270 Uiso 1 1 calc R U . . .
H00K H 0.682152 0.116526 0.393445 0.270 Uiso 1 1 calc R U . . .
C00H C 0.585(5) 0.830(3) 0.2623(13) 0.217(12) Uani 1 1 d . . . . .
H00L H 0.548674 0.806300 0.205523 0.326 Uiso 1 1 calc R U . . .
H00M H 0.774144 0.857039 0.273313 0.326 Uiso 1 1 calc R U . . .
H00N H 0.487330 0.926953 0.280382 0.326 Uiso 1 1 calc R U . . .
C00I C 0.867(6) 0.212(4) 0.4930(19) 0.253(12) Uani 1 1 d . . . . .
H00O H 0.984968 0.121687 0.480511 0.379 Uiso 1 1 calc R U . . .
H00P H 0.774070 0.185582 0.540336 0.379 Uiso 1 1 calc R U . . .
H00Q H 0.969782 0.320643 0.502401 0.379 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C004 1.182(13) . ?
O002 C00A 1.208(12) . ?
N003 C004 1.417(14) . ?
N003 C00A 1.414(14) . ?
N003 C00D 1.464(13) . ?
C004 C2 1.486(16) . ?
C2 C008 1.401(15) . ?
C2 C00B 1.353(14) 2_655 ?
C1 C007 1.375(14) . ?
C1 C008 1.401(15) . ?
C1 C00A 1.501(16) . ?
C007 H007 0.9500 . ?
C007 C00B 1.394(15) . ?
C008 C008 1.46(2) 2_655 ?
C009 H009 1.0000 . ?
C009 C00C 1.467(18) . ?
C009 C00D 1.477(15) . ?
C009 C00F 1.526(19) . ?
C00B H00B 0.9500 . ?
C00C H00A 0.9900 . ?
C00C H00C 0.9900 . ?
C00C C00E 1.432(19) . ?
C00D H00D 0.9900 . ?
C00D H00E 0.9900 . ?
C00E H00F 0.9900 . ?
C00E H00G 0.9900 . ?
C00E C00G 1.45(3) . ?
C00F H00H 0.9900 . ?
C00F H00I 0.9900 . ?
C00F C00H 1.51(2) . ?
C00G H00J 0.9900 . ?
C00G H00K 0.9900 . ?
C00G C00I 1.44(3) . ?
C00H H00L 0.9800 . ?
C00H H00M 0.9800 . ?
C00H H00N 0.9800 . ?
C00I H00O 0.9800 . ?
C00I H00P 0.9800 . ?
C00I H00Q 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C004 N003 C00D 116.0(10) . . ?
C00A N003 C004 126.1(11) . . ?
C00A N003 C00D 117.8(11) . . ?
O001 C004 N003 122.1(12) . . ?
O001 C004 C2 122.6(12) . . ?
N003 C004 C2 115.3(12) . . ?
C008 C2 C004 120.6(10) . . ?
C00B C2 C004 120.6(12) 2_655 . ?
C00B C2 C008 118.9(12) 2_655 . ?
C007 C1 C008 121.5(13) . . ?
C007 C1 C00A 119.3(13) . . ?
C008 C1 C00A 119.2(11) . . ?
C1 C007 H007 120.7 . . ?
C1 C007 C00B 118.7(10) . . ?
C00B C007 H007 120.7 . . ?
C2 C008 C1 122.7(10) . . ?
C2 C008 C008 119.5(15) . 2_655 ?
C1 C008 C008 117.7(15) . 2_655 ?
C00C C009 H009 105.4 . . ?
C00C C009 C00D 116.7(11) . . ?
C00C C009 C00F 112.7(12) . . ?
C00D C009 H009 105.4 . . ?
C00D C009 C00F 110.1(11) . . ?
C00F C009 H009 105.4 . . ?
O002 C00A N003 120.9(12) . . ?
O002 C00A C1 123.1(13) . . ?
N003 C00A C1 116.0(12) . . ?
C2 C00B C007 123.7(10) 2_655 . ?
C2 C00B H00B 118.2 2_655 . ?
C007 C00B H00B 118.2 . . ?
C009 C00C H00A 107.4 . . ?
C009 C00C H00C 107.4 . . ?
H00A C00C H00C 106.9 . . ?
C00E C00C C009 119.7(12) . . ?
C00E C00C H00A 107.4 . . ?
C00E C00C H00C 107.4 . . ?
N003 C00D C009 114.7(9) . . ?
N003 C00D H00D 108.6 . . ?
N003 C00D H00E 108.6 . . ?
C009 C00D H00D 108.6 . . ?
C009 C00D H00E 108.6 . . ?
H00D C00D H00E 107.6 . . ?
C00C C00E H00F 108.5 . . ?
C00C C00E H00G 108.5 . . ?
C00C C00E C00G 114.9(16) . . ?
H00F C00E H00G 107.5 . . ?
C00G C00E H00F 108.5 . . ?
C00G C00E H00G 108.5 . . ?
C009 C00F H00H 108.1 . . ?
C009 C00F H00I 108.1 . . ?
H00H C00F H00I 107.3 . . ?
C00H C00F C009 116.6(16) . . ?
C00H C00F H00H 108.1 . . ?
C00H C00F H00I 108.1 . . ?
C00E C00G H00J 107.7 . . ?
C00E C00G H00K 107.7 . . ?
H00J C00G H00K 107.1 . . ?
C00I C00G C00E 118(2) . . ?
C00I C00G H00J 107.7 . . ?
C00I C00G H00K 107.7 . . ?
C00F C00H H00L 109.5 . . ?
C00F C00H H00M 109.5 . . ?
C00F C00H H00N 109.5 . . ?
H00L C00H H00M 109.5 . . ?
H00L C00H H00N 109.5 . . ?
H00M C00H H00N 109.5 . . ?
C00G C00I H00O 109.5 . . ?
C00G C00I H00P 109.5 . . ?
C00G C00I H00Q 109.5 . . ?
H00O C00I H00P 109.5 . . ?
H00O C00I H00Q 109.5 . . ?
H00P C00I H00Q 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C004 C2 C008 179.5(9) . . . . ?
O001 C004 C2 C00B 0.0(15) . . . 2_655 ?
N003 C004 C2 C008 -1.2(13) . . . . ?
N003 C004 C2 C00B 179.2(8) . . . 2_655 ?
C004 N003 C00A O002 -175.6(8) . . . . ?
C004 N003 C00A C1 2.9(13) . . . . ?
C004 N003 C00D C009 -81.5(12) . . . . ?
C004 C2 C008 C1 1.9(14) . . . . ?
C004 C2 C008 C008 178.5(9) . . . 2_655 ?
C1 C007 C00B C2 -2.6(15) . . . 2_655 ?
C007 C1 C008 C2 178.3(8) . . . . ?
C007 C1 C008 C008 1.6(16) . . . 2_655 ?
C007 C1 C00A O002 -2.1(15) . . . . ?
C007 C1 C00A N003 179.4(7) . . . . ?
C008 C1 C007 C00B 1.2(14) . . . . ?
C008 C1 C00A O002 176.3(9) . . . . ?
C008 C1 C00A N003 -2.2(13) . . . . ?
C009 C00C C00E C00G 179.5(16) . . . . ?
C00A N003 C004 O001 178.0(9) . . . . ?
C00A N003 C004 C2 -1.3(13) . . . . ?
C00A N003 C00D C009 100.3(11) . . . . ?
C00A C1 C007 C00B 179.6(8) . . . . ?
C00A C1 C008 C2 -0.1(14) . . . . ?
C00A C1 C008 C008 -176.8(9) . . . 2_655 ?
C00B C2 C008 C1 -178.6(8) 2_655 . . . ?
C00B C2 C008 C008 -1.9(16) 2_655 . . 2_655 ?
C00C C009 C00D N003 -63.1(14) . . . . ?
C00C C009 C00F C00H 162.1(15) . . . . ?
C00C C00E C00G C00I 178(2) . . . . ?
C00D N003 C004 O001 0.0(13) . . . . ?
C00D N003 C004 C2 -179.3(8) . . . . ?
C00D N003 C00A O002 2.4(14) . . . . ?
C00D N003 C00A C1 -179.1(8) . . . . ?
C00D C009 C00C C00E 173.0(12) . . . . ?
C00D C009 C00F C00H -65.7(18) . . . . ?
C00F C009 C00C C00E -58.1(18) . . . . ?
C00F C009 C00D N003 166.8(11) . . . . ?

_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_test3
_database_code_depnum_ccdc_archive 'CCDC 2323963'
loop_
_audit_author_name
_audit_author_address
Ratheesh
;IISER Kolkata
India
;
_audit_update_record             
;
2024-01-08 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Br4 N2 O4'
_chemical_formula_sum            'C30 H34 Br4 N2 O4'
_chemical_formula_weight         806.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H34 N4 O2 Br4'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.2191(3)
_cell_length_b                   9.7042(4)
_cell_length_c                   14.6193(6)
_cell_angle_alpha                92.556(3)
_cell_angle_beta                 99.112(4)
_cell_angle_gamma                90.114(4)
_cell_volume                     730.32(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5763
_cell_measurement_temperature    99.97(15)
_cell_measurement_theta_max      67.8750
_cell_measurement_theta_min      3.0300
_shelx_estimated_absorpt_T_max   0.539
_shelx_estimated_absorpt_T_min   0.333
_exptl_absorpt_coefficient_mu    7.049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0031
0 0 1 0.0411
0 -2 -1 0.0345
0 2 1 0.0345
1 0 0 0.1068
-1 0 -2 0.0612

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.0004 -1.0002 0.0435 -0.0953 0.0211
0.0000 -0.0004 1.0002 -0.0435 0.0953 -0.0211
-0.0010 -2.0015 -0.9984 0.3374 0.0256 0.0337
0.0010 2.0015 0.9984 -0.3374 -0.0256 -0.0337
1.0006 0.0020 0.0019 0.0121 -0.0071 -0.2988
-1.0006 -0.0011 -2.0023 0.0748 -0.1835 0.3410

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11478
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.966
_diffrn_reflns_theta_min         3.065
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00   1.00   0.50    1.57    --  -40.27 108.00 169.00  160
  2  ω     21.00  79.00   0.50    1.57    --   40.27-108.00  73.00  116
  3  ω   -150.00 -82.00   0.50    6.27    --  -82.50-108.00  73.00  136
  4  ω    -83.00 -15.00   0.50    6.27    --  -82.50 108.00 169.00  136
  5  ω     29.00 108.00   0.50    6.27    --   96.35-108.00  73.00  158
  6  ω    103.00 164.00   0.50    6.27    --   96.35 108.00 169.00  122
  7  ω    -24.00  35.00   0.50    1.57    --  -40.27  12.00  30.00  118
  8  ω    -24.00  35.00   0.50    1.57    --  -40.27  12.00 -30.00  118
  9  ω   -110.00 -26.00   0.50    1.57    --  -40.27 -25.00-150.00  168
 10  ω    -31.00  30.00   0.50    1.57    --  -40.27  25.00 150.00  122
 11  ω    -28.00  67.00   0.50    1.57    --   40.27 -77.00-180.00  190
 12  ω    -35.00  24.00   0.50    1.57    --   40.27 -12.00 -60.00  118
 13  ω     25.00 107.00   0.50    1.57    --   40.27  38.00 -30.00  164
 14  ω   -150.00 -58.00   0.50    6.27    --  -82.50 -68.00 -90.00  184
 15  ω    -84.00 -18.00   0.50    6.27    --  -82.50 117.00  60.00  132
 16  ω   -156.00 -83.00   0.50    6.27    --  -82.50 -96.00-180.00  146
 17  ω    -47.00 -15.00   0.50    6.27    --  -82.50  42.00-150.00   64
 18  ω   -153.00 -68.00   0.50    6.27    --  -82.50 -25.00-150.00  170
 19  ω    -47.00 -15.00   0.50    6.27    --  -82.50  42.00  60.00   64
 20  ω     23.00 106.00   0.50    6.27    --   96.35 -96.00 -60.00  166
 21  ω     30.00  57.00   0.50    6.27    --   96.35 -50.00 -30.00   54
 22  ω     30.00  57.00   0.50    6.27    --   96.35 -50.00 120.00   54
 23  ω     80.00 164.00   0.50    6.27    --   96.35  42.00 150.00  168
 24  ω     28.00 105.00   0.50    6.27    --   96.35 -77.00 -60.00  154
 25  ω     33.00 110.00   0.50    6.27    --   96.35-117.00-150.00  154
 26  ω     99.00 160.00   0.50    6.27    --   96.35 117.00  30.00  122
 27  ω     28.00  68.00   0.50    6.27    --   96.35 -59.00  60.00   80
 28  ω     33.00 110.00   0.50    6.27    --   96.35-117.00-180.00  154
 29  ω     30.00  57.00   0.50    6.27    --   96.35 -50.00 150.00   54
 30  ω     23.00 106.00   0.50    6.27    --   96.35 -96.00-120.00  166
 31  ω     28.00  68.00   0.50    6.27    --   96.35 -59.00 -60.00   80
 32  ω     29.00  83.00   0.50    6.27    --   96.35 -68.00  90.00  108
 33  ω     83.00 164.00   0.50    6.27    --   96.35  33.00-120.00  162
 34  ω     83.00 164.00   0.50    6.27    --   96.35  33.00   0.00  162
 35  ω     28.00 105.00   0.50    6.27    --   96.35 -77.00 150.00  154
 36  ω     30.00  57.00   0.50    6.27    --   96.35 -50.00  30.00   54
 37  ω     99.00 160.00   0.50    6.27    --   96.35 117.00 -90.00  122
 38  ω     30.00  57.00   0.50    6.27    --   96.35 -50.00-150.00   54
 39  ω     75.00 165.00   0.50    6.27    --   96.35  59.00  90.00  180
 40  ω   -109.00 -13.00   0.50    1.57    --  -40.27 -77.00-120.00  192
 41  ω    -31.00  30.00   0.50    1.57    --  -40.27  25.00 -60.00  122
 42  ω   -109.00 -13.00   0.50    1.57    --  -40.27 -77.00 150.00  192
 43  ω   -107.00 -21.00   0.50    1.57    --  -40.27 -50.00 150.00  172
 44  ω   -109.00 -13.00   0.50    1.57    --  -40.27 -77.00   0.00  192
 45  ω   -109.00 -13.00   0.50    1.57    --  -40.27 -77.00  90.00  192
 46  ω   -107.00 -21.00   0.50    1.57    --  -40.27 -50.00  30.00  172
 47  ω   -109.00 -13.00   0.50    1.57    --  -40.27 -77.00  30.00  192
 48  ω     13.00 109.00   0.50    1.57    --   40.27  77.00 -30.00  192
 49  ω     13.00 109.00   0.50    1.57    --   40.27  77.00-120.00  192
 50  ω   -151.00 -92.00   0.50    6.27    --  -82.50 -77.00-180.00  118
 51  ω   -151.00 -55.00   0.50    6.27    --  -82.50 -77.00 -30.00  192
 52  ω   -151.00 -55.00   0.50    6.27    --  -82.50 -77.00  30.00  192
 53  ω   -151.00 -55.00   0.50    6.27    --  -82.50 -77.00-150.00  192
 54  ω   -151.00 -55.00   0.50    6.27    --  -82.50 -77.00 120.00  192
 55  ω     72.00 164.00   0.50    6.27    --   96.35  68.00  60.00  184
 56  ω     72.00 164.00   0.50    6.27    --   96.35  68.00-180.00  184
 57  ω     75.00 165.00   0.50    6.27    --   96.35  59.00 -60.00  180
 58  ω     75.00 165.00   0.50    6.27    --   96.35  59.00  30.00  180
 59  ω     72.00 164.00   0.50    6.27    --   96.35  68.00 -90.00  184
 60  ω     70.00 165.00   0.50    6.27    --   96.35  77.00 150.00  190
 61  ω     70.00 165.00   0.50    6.27    --   96.35  77.00-120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0125055000
_diffrn_orient_matrix_UB_12      -0.1468909000
_diffrn_orient_matrix_UB_13      -0.0435050000
_diffrn_orient_matrix_UB_21      -0.0071570000
_diffrn_orient_matrix_UB_22      -0.0603312000
_diffrn_orient_matrix_UB_23      0.0952747000
_diffrn_orient_matrix_UB_31      -0.2986173000
_diffrn_orient_matrix_UB_32      -0.0061649000
_diffrn_orient_matrix_UB_33      -0.0210709000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2216
_reflns_number_total             2618
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.454
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0953
_refine_ls_restrained_S_all      1.457
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2924
_refine_ls_wR_factor_ref         0.3137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 C00A, Br02
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Others
 Sof(H00K)=Sof(H00L)=Sof(H00M)=Sof(C0)=1-FVAR(1)
 Sof(H00H)=Sof(H00I)=Sof(H00J)=Sof(C1)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C00G(H00G)
3.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00E(H00C,H00D), C00F(H00E,H00F), C00I(H00N,H00O), C0(H0A,H0B)
3.c Idealised Me refined as rotating group:
 C00H(H00K,H00L,H00M), C00H(H00H,H00I,H00J), C00J(H00P,H00Q,H00R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.00535(17) -0.33202(9) 0.56841(5) 0.0649(5) Uani 1 1 d . . . . .
Br02 Br -0.0238(2) -0.07413(14) 0.69890(8) 0.0871(5) Uani 1 1 d . U . . .
N003 N 0.4449(13) 0.2947(6) 0.6461(4) 0.0539(15) Uani 1 1 d . . . . .
O004 O 0.1167(14) 0.1940(9) 0.7031(6) 0.094(3) Uani 1 1 d . . . . .
C005 C 0.5121(13) -0.0599(7) 0.4729(4) 0.0419(13) Uani 1 1 d . . . . .
O006 O 0.747(2) 0.4047(8) 0.5848(6) 0.116(3) Uani 1 1 d . . . . .
C007 C 0.3160(12) 0.0594(7) 0.5959(4) 0.0437(14) Uani 1 1 d . . . . .
C008 C 0.2049(13) -0.1790(6) 0.5492(4) 0.0458(14) Uani 1 1 d . . . . .
C009 C 0.3628(13) -0.1803(6) 0.4813(4) 0.0437(14) Uani 1 1 d . . . . .
C00A C 0.1851(13) -0.0605(7) 0.6060(4) 0.0461(14) Uani 1 1 d . U . . .
C00B C 0.6199(17) 0.3009(8) 0.5826(5) 0.0583(18) Uani 1 1 d . . . . .
C00C C 0.2885(15) 0.1865(8) 0.6510(5) 0.0567(18) Uani 1 1 d . . . . .
C00D C 0.4232(16) 0.4226(8) 0.7055(6) 0.0613(19) Uani 1 1 d . . . . .
H00A H 0.245433 0.427723 0.720992 0.074 Uiso 1 1 calc R U . . .
H00B H 0.450819 0.504196 0.669825 0.074 Uiso 1 1 calc R U . . .
C00E C 0.594(2) 0.6887(10) 0.8271(7) 0.078(3) Uani 1 1 d . . . . .
H00C H 0.497143 0.698589 0.763818 0.094 Uiso 1 1 calc R U . . .
H00D H 0.781063 0.701187 0.824482 0.094 Uiso 1 1 calc R U . . .
C00F C 0.506(2) 0.8028(11) 0.8940(7) 0.083(3) Uani 1 1 d . . . . .
H00E H 0.313920 0.804111 0.886061 0.100 Uiso 1 1 calc R U . . .
H00F H 0.572036 0.781258 0.958994 0.100 Uiso 1 1 calc R U . . .
C00G C 0.615(3) 0.4272(11) 0.7938(7) 0.102(4) Uani 1 1 d . . . . .
H00G H 0.785923 0.451327 0.775343 0.122 Uiso 1 1 calc R U . A 2
C00H C 0.8958(19) 0.3089(13) 0.9227(6) 0.081(3) Uani 1 1 d . . . . .
H00K H 1.052940 0.323941 0.895449 0.121 Uiso 0.69(3) 1 calc R U P B 2
H00L H 0.913074 0.223816 0.956716 0.121 Uiso 0.69(3) 1 calc R U P B 2
H00M H 0.871818 0.386974 0.965246 0.121 Uiso 0.69(3) 1 calc R U P B 2
H00H H 1.083241 0.294774 0.927546 0.121 Uiso 0.31(3) 1 calc R U P B 1
H00I H 0.808575 0.219882 0.924998 0.121 Uiso 0.31(3) 1 calc R U P B 1
H00J H 0.860658 0.370111 0.974283 0.121 Uiso 0.31(3) 1 calc R U P B 1
C00I C 0.550(3) 0.5510(11) 0.8572(7) 0.096(4) Uani 1 1 d . . . . .
H00N H 0.364600 0.543013 0.864004 0.115 Uiso 1 1 calc R U . . .
H00O H 0.653268 0.541980 0.919529 0.115 Uiso 1 1 calc R U . . .
C00J C 0.608(3) 0.9461(13) 0.8740(10) 0.108(4) Uani 1 1 d . . . . .
H00P H 0.557691 0.963330 0.808034 0.161 Uiso 1 1 calc R U . . .
H00Q H 0.798043 0.948541 0.889696 0.161 Uiso 1 1 calc R U . . .
H00R H 0.534504 1.017300 0.911423 0.161 Uiso 1 1 calc R U . . .
C0 C 0.662(2) 0.2964(13) 0.8460(8) 0.059(4) Uani 0.69(3) 1 d . . P B 2
H0A H 0.690198 0.219412 0.801978 0.071 Uiso 1 1 calc R U . B 2
H0B H 0.506253 0.274174 0.873322 0.071 Uiso 1 1 calc R U . B 2
C1 C 0.782(7) 0.382(3) 0.8197(17) 0.063(10) Uani 0.31(3) 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C008 1.869(6) . ?
Br02 C00A 1.880(7) . ?
N003 C00B 1.405(10) . ?
N003 C00C 1.340(11) . ?
N003 C00D 1.497(8) . ?
O004 C00C 1.265(10) . ?
C005 C005 1.395(12) 2_656 ?
C005 C007 1.450(10) 2_656 ?
C005 C009 1.424(10) . ?
O006 C00B 1.200(12) . ?
C007 C00A 1.373(10) . ?
C007 C00C 1.463(9) . ?
C008 C009 1.386(10) . ?
C008 C00A 1.402(10) . ?
C009 C00B 1.476(9) 2_656 ?
C00D H00A 0.9900 . ?
C00D H00B 0.9900 . ?
C00D C00G 1.504(14) . ?
C00E H00C 0.9900 . ?
C00E H00D 0.9900 . ?
C00E C00F 1.563(11) . ?
C00E C00I 1.455(16) . ?
C00F H00E 0.9900 . ?
C00F H00F 0.9900 . ?
C00F C00J 1.546(18) . ?
C00G H00G 1.0000 . ?
C00G C00I 1.557(11) . ?
C00G C0 1.510(18) . ?
C00G C1 1.00(3) . ?
C00H H00K 0.9800 . ?
C00H H00L 0.9800 . ?
C00H H00M 0.9800 . ?
C00H H00H 0.9800 . ?
C00H H00I 0.9800 . ?
C00H H00J 0.9800 . ?
C00H C0 1.520(14) . ?
C00H C1 1.71(3) . ?
C00I H00N 0.9900 . ?
C00I H00O 0.9900 . ?
C00J H00P 0.9800 . ?
C00J H00Q 0.9800 . ?
C00J H00R 0.9800 . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00B N003 C00D 116.2(7) . . ?
C00C N003 C00B 123.8(6) . . ?
C00C N003 C00D 119.8(6) . . ?
C005 C005 C007 119.2(8) 2_656 2_656 ?
C005 C005 C009 121.1(8) 2_656 . ?
C009 C005 C007 119.6(6) . 2_656 ?
C005 C007 C00C 118.6(6) 2_656 . ?
C00A C007 C005 118.4(6) . 2_656 ?
C00A C007 C00C 122.9(6) . . ?
C009 C008 Br01 122.2(5) . . ?
C009 C008 C00A 121.0(6) . . ?
C00A C008 Br01 116.8(5) . . ?
C005 C009 C00B 119.1(6) . 2_656 ?
C008 C009 C005 118.3(6) . . ?
C008 C009 C00B 122.6(6) . 2_656 ?
C007 C00A Br02 121.3(5) . . ?
C007 C00A C008 121.8(6) . . ?
C008 C00A Br02 116.9(5) . . ?
N003 C00B C009 118.3(7) . 2_656 ?
O006 C00B N003 117.0(7) . . ?
O006 C00B C009 124.6(8) . 2_656 ?
N003 C00C C007 120.0(7) . . ?
O004 C00C N003 120.2(7) . . ?
O004 C00C C007 119.8(7) . . ?
N003 C00D H00A 109.0 . . ?
N003 C00D H00B 109.0 . . ?
N003 C00D C00G 112.8(7) . . ?
H00A C00D H00B 107.8 . . ?
C00G C00D H00A 109.0 . . ?
C00G C00D H00B 109.0 . . ?
H00C C00E H00D 108.0 . . ?
C00F C00E H00C 109.3 . . ?
C00F C00E H00D 109.3 . . ?
C00I C00E H00C 109.3 . . ?
C00I C00E H00D 109.3 . . ?
C00I C00E C00F 111.6(9) . . ?
C00E C00F H00E 109.5 . . ?
C00E C00F H00F 109.5 . . ?
H00E C00F H00F 108.1 . . ?
C00J C00F C00E 110.8(9) . . ?
C00J C00F H00E 109.5 . . ?
C00J C00F H00F 109.5 . . ?
C00D C00G H00G 105.5 . . ?
C00D C00G C00I 108.8(10) . . ?
C00D C00G C0 118.3(10) . . ?
C00I C00G H00G 105.5 . . ?
C0 C00G H00G 105.5 . . ?
C0 C00G C00I 112.1(9) . . ?
C1 C00G C00D 138.6(15) . . ?
C1 C00G C00I 112.0(16) . . ?
H00K C00H H00L 109.5 . . ?
H00K C00H H00M 109.5 . . ?
H00L C00H H00M 109.5 . . ?
H00H C00H H00I 109.5 . . ?
H00H C00H H00J 109.5 . . ?
H00I C00H H00J 109.5 . . ?
C0 C00H H00K 109.5 . . ?
C0 C00H H00L 109.5 . . ?
C0 C00H H00M 109.5 . . ?
C1 C00H H00H 109.5 . . ?
C1 C00H H00I 109.5 . . ?
C1 C00H H00J 109.5 . . ?
C00E C00I C00G 117.0(10) . . ?
C00E C00I H00N 108.1 . . ?
C00E C00I H00O 108.1 . . ?
C00G C00I H00N 108.1 . . ?
C00G C00I H00O 108.1 . . ?
H00N C00I H00O 107.3 . . ?
C00F C00J H00P 109.5 . . ?
C00F C00J H00Q 109.5 . . ?
C00F C00J H00R 109.5 . . ?
H00P C00J H00Q 109.5 . . ?
H00P C00J H00R 109.5 . . ?
H00Q C00J H00R 109.5 . . ?
C00G C0 C00H 112.3(11) . . ?
C00G C0 H0A 109.1 . . ?
C00G C0 H0B 109.1 . . ?
C00H C0 H0A 109.1 . . ?
C00H C0 H0B 109.1 . . ?
H0A C0 H0B 107.9 . . ?
C00G C1 C00H 134(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
Br01 C008 C009 C005 -178.7(5) . . . . ?
Br01 C008 C009 C00B 1.7(10) . . . 2_656 ?
Br01 C008 C00A Br02 3.5(7) . . . . ?
Br01 C008 C00A C007 -177.8(5) . . . . ?
N003 C00D C00G C00I -171.2(10) . . . . ?
N003 C00D C00G C0 -41.7(15) . . . . ?
N003 C00D C00G C1 18(4) . . . . ?
C005 C005 C009 C008 -4.3(11) 2_656 . . . ?
C005 C005 C009 C00B 175.3(8) 2_656 . . 2_656 ?
C005 C007 C00A Br02 175.8(4) 2_656 . . . ?
C005 C007 C00A C008 -2.9(10) 2_656 . . . ?
C005 C007 C00C N003 -8.7(10) 2_656 . . . ?
C005 C007 C00C O004 171.3(7) 2_656 . . . ?
C007 C005 C009 C008 178.5(6) 2_656 . . . ?
C007 C005 C009 C00B -1.9(9) 2_656 . . 2_656 ?
C009 C008 C00A Br02 -177.4(5) . . . . ?
C009 C008 C00A C007 1.3(10) . . . . ?
C00A C007 C00C N003 171.7(7) . . . . ?
C00A C007 C00C O004 -8.3(11) . . . . ?
C00A C008 C009 C005 2.3(10) . . . . ?
C00A C008 C009 C00B -177.3(6) . . . 2_656 ?
C00B N003 C00C O004 -172.5(8) . . . . ?
C00B N003 C00C C007 7.5(11) . . . . ?
C00B N003 C00D C00G -88.7(11) . . . . ?
C00C N003 C00B O006 179.0(9) . . . . ?
C00C N003 C00B C009 -1.4(12) . . . 2_656 ?
C00C N003 C00D C00G 96.0(10) . . . . ?
C00C C007 C00A Br02 -4.6(9) . . . . ?
C00C C007 C00A C008 176.7(6) . . . . ?
C00D N003 C00B O006 3.9(13) . . . . ?
C00D N003 C00B C009 -176.5(6) . . . 2_656 ?
C00D N003 C00C O004 2.5(11) . . . . ?
C00D N003 C00C C007 -177.5(6) . . . . ?
C00D C00G C00I C00E -69.2(16) . . . . ?
C00D C00G C0 C00H 169.0(10) . . . . ?
C00D C00G C1 C00H -133(2) . . . . ?
C00F C00E C00I C00G 176.8(11) . . . . ?
C00I C00E C00F C00J 167.4(11) . . . . ?
C00I C00G C0 C00H -63.0(15) . . . . ?
C00I C00G C1 C00H 57(4) . . . . ?
C0 C00G C00I C00E 158.0(12) . . . . ?
C1 C00G C00I C00E 104(2) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.730
