# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_g129_5br2_3
_database_code_depnum_ccdc_archive 'CCDC 2034486'
loop_
_audit_author_name
_audit_author_address
'Jeng-Liang Han'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_audit_creation_date             2020-09-29
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 Br N O4.5'
_chemical_formula_sum            'C32 H26 Br N O4.50'
_chemical_formula_weight         576.45
_chemical_absolute_configuration ?
_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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   7.179(2)
_cell_length_b                   15.131(6)
_cell_length_c                   26.209(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.737(16)
_cell_angle_gamma                90
_cell_volume                     2843.7(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   0.987
_exptl_transmission_factor_min   0.253
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22836
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.550
_diffrn_reflns_theta_min         2.909
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                3954
_reflns_number_total             5867
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.305
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.1340
_refine_ls_restrained_S_all      1.396
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3476
_refine_ls_wR_factor_ref         0.3844
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92(4)
 0.08(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: O6(0.75) O10(0.75)
 Fixed Uiso: C17(0.05) C20(0.05) C31(0.05) C6(0.05)
5.a Riding coordinates:
 N00P(H00P)
5.b Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B)
5.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00Q(H00Q), C011(H011), C019(H019), C01B(H01C), C01E(H01E),
 C01J(H01J), C01M(H01M), C01N(H01N), C01P(H01P), C01R(H01R)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br02 Br -0.2875(3) 0.03653(16) 0.39331(8) 0.0600(8) Uani 1 1 d . . . . .
O004 O -0.0068(14) -0.1684(8) 0.1656(4) 0.033(3) Uani 1 1 d . . . . .
O006 O 0.164(2) -0.0033(8) 0.1149(5) 0.049(3) Uani 1 1 d . . . . .
O007 O -0.2309(15) -0.1135(9) 0.2083(5) 0.043(3) Uani 1 1 d . . . . .
O6 O 0.176(4) 0.1954(17) 0.1288(10) 0.072(6) Uani 0.75 1 d . U P A 1
O10 O 0.024(7) 0.281(3) 0.1828(18) 0.144(14) Uani 0.75 1 d . U P A 1
N00P N 0.029(3) 0.1283(11) 0.1883(8) 0.059(5) Uani 1 1 d . . . . .
H00P H 0.089907 0.084359 0.174762 0.070 Uiso 1 1 d R . . . .
C009 C 0.2356(19) -0.2130(9) 0.0647(6) 0.024(3) Uani 1 1 d . . . . .
C00A C 0.223(2) -0.2371(10) 0.1172(6) 0.029(3) Uani 1 1 d . . . . .
C00D C 0.220(2) -0.1231(10) 0.0560(6) 0.029(3) Uani 1 1 d . . . . .
C00E C 0.188(2) -0.0799(10) 0.1067(6) 0.029(3) Uani 1 1 d . . . . .
C00J C 0.277(2) -0.1482(12) -0.0330(6) 0.034(4) Uani 1 1 d . . . . .
C00L C -0.066(2) -0.1081(11) 0.1989(6) 0.031(3) Uani 1 1 d . . . . .
C00N C -0.188(2) 0.0668(14) 0.3294(7) 0.046(5) Uani 1 1 d . . . . .
C00O C 0.278(2) -0.3663(12) 0.0385(8) 0.042(4) Uani 1 1 d . . . . .
H00O H 0.293240 -0.410304 0.013235 0.050 Uiso 1 1 calc R . . . .
C00Q C 0.272(3) -0.3890(12) 0.0919(7) 0.040(4) Uani 1 1 d . . . . .
H00Q H 0.289744 -0.449222 0.101203 0.048 Uiso 1 1 calc R . . . .
C00S C 0.2607(19) -0.2754(10) 0.0252(6) 0.027(3) Uani 1 1 d . . . . .
C00V C 0.068(2) -0.0509(13) 0.2260(6) 0.042(4) Uani 1 1 d . . . . .
C010 C 0.187(2) -0.1563(11) 0.1471(6) 0.029(3) Uani 1 1 d . . . . .
C011 C 0.241(2) -0.3266(11) 0.1317(6) 0.033(3) Uani 1 1 d . . . . .
H011 H 0.233105 -0.344653 0.166274 0.039 Uiso 1 1 calc R . . . .
C013 C 0.3204(19) -0.1385(11) 0.1926(6) 0.029(3) Uani 1 1 d . . . . .
H01A H 0.336818 -0.193158 0.213059 0.035 Uiso 1 1 calc R . . . .
H01B H 0.443626 -0.121449 0.180299 0.035 Uiso 1 1 calc R . . . .
C016 C 0.242(2) -0.0875(11) 0.0082(7) 0.031(3) Uani 1 1 d . . . . .
C019 C -0.092(2) 0.0004(13) 0.3034(7) 0.041(4) Uani 1 1 d . . . . .
H019 H -0.078676 -0.057463 0.317186 0.049 Uiso 1 1 calc R . . . .
C17 C 0.219(3) 0.3470(14) 0.1046(8) 0.050 Uiso 1 1 d . . . . .
H17A H 0.111147 0.338332 0.080775 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.301489 0.391901 0.091000 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.176062 0.366635 0.137712 0.075 Uiso 1 1 calc GR . . . .
C01B C 0.237(2) 0.0046(12) -0.0024(7) 0.041(4) Uani 1 1 d . . . . .
H01C H 0.215043 0.045547 0.024123 0.050 Uiso 1 1 calc R . . . .
C01D C -0.0177(19) 0.0226(12) 0.2567(6) 0.037(4) Uani 1 1 d . . . . .
C19 C 0.048(6) 0.214(3) 0.1647(14) 0.098(10) Uani 1 1 d . U . . .
C01E C 0.281(2) -0.2425(12) -0.0227(7) 0.037(4) Uani 1 1 d . . . . .
H01E H 0.297324 -0.282344 -0.050099 0.044 Uiso 1 1 calc R . . . .
C20 C 0.367(3) 0.2331(15) 0.0598(8) 0.050 Uiso 1 1 d . U . . .
H20A H 0.463916 0.271232 0.046543 0.075 Uiso 1 1 calc GR . . . .
H20B H 0.255323 0.235641 0.036811 0.075 Uiso 1 1 calc GR . . . .
H20C H 0.412615 0.172130 0.061933 0.075 Uiso 1 1 calc GR . . . .
C01F C 0.251(2) -0.0669(10) 0.2254(6) 0.031(3) Uani 1 1 d . . . . .
C01J C 0.299(2) -0.0223(13) -0.0892(7) 0.043(4) Uani 1 1 d . . . . .
H01J H 0.320380 0.002015 -0.121793 0.052 Uiso 1 1 calc R . . . .
C01M C -0.206(3) 0.1528(13) 0.3097(8) 0.046(5) Uani 1 1 d . . . . .
H01M H -0.269739 0.197152 0.327792 0.055 Uiso 1 1 calc R . . . .
C01N C 0.306(2) -0.1164(14) -0.0832(8) 0.046(5) Uani 1 1 d . . . . .
H01N H 0.329367 -0.154975 -0.110794 0.055 Uiso 1 1 calc R . . . .
C01P C -0.132(3) 0.1712(14) 0.2647(8) 0.047(5) Uani 1 1 d . . . . .
H01P H -0.142752 0.229711 0.251753 0.056 Uiso 1 1 calc R . . . .
C01R C 0.262(2) 0.0342(17) -0.0502(8) 0.054(5) Uani 1 1 d . . . . .
H01R H 0.254731 0.095795 -0.056893 0.064 Uiso 1 1 calc R . . . .
C01X C -0.043(3) 0.1105(13) 0.2371(9) 0.051(5) Uani 1 1 d . . . . .
C31 C 0.320(3) 0.2638(15) 0.1112(8) 0.050 Uiso 1 1 d . U . . .
C6 C 0.520(3) 0.2516(14) 0.1501(8) 0.050 Uiso 1 1 d . U . . .
H6A H 0.522991 0.297346 0.176607 0.075 Uiso 1 1 calc GR . . . .
H6B H 0.629827 0.257268 0.129646 0.075 Uiso 1 1 calc GR . . . .
H6C H 0.519600 0.193114 0.166245 0.075 Uiso 1 1 calc GR . . . .
C3 C 0.399(3) -0.0163(16) 0.2573(10) 0.059(6) Uani 1 1 d . . . . .
H3A H 0.471318 0.020763 0.234808 0.089 Uiso 1 1 calc GR . . . .
H3B H 0.482431 -0.058336 0.275373 0.089 Uiso 1 1 calc GR . . . .
H3C H 0.338515 0.021099 0.282143 0.089 Uiso 1 1 calc GR . . . .


_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
Br02 C00N 1.91(2) . ?
O004 C00L 1.345(18) . ?
O004 C010 1.504(19) . ?
O006 C00E 1.193(19) . ?
O007 C00L 1.225(19) . ?
O6 C19 1.38(4) . ?
O6 C31 1.55(3) . ?
O10 C19 1.14(6) . ?
N00P H00P 0.8807 . ?
N00P C19 1.44(4) . ?
N00P C01X 1.43(3) . ?
C009 C00A 1.43(2) . ?
C009 C00D 1.38(2) . ?
C009 C00S 1.42(2) . ?
C00A C010 1.48(2) . ?
C00A C011 1.41(2) . ?
C00D C00E 1.51(2) . ?
C00D C016 1.38(2) . ?
C00E C010 1.57(2) . ?
C00J C016 1.45(2) . ?
C00J C01E 1.45(3) . ?
C00J C01N 1.43(3) . ?
C00L C00V 1.45(2) . ?
C00N C019 1.41(2) . ?
C00N C01M 1.40(3) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.44(3) . ?
C00O C00S 1.42(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.43(2) . ?
C00S C01E 1.37(2) . ?
C00V C01D 1.52(2) . ?
C00V C01F 1.34(2) . ?
C010 C013 1.52(2) . ?
C011 H011 0.9500 . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C01F 1.48(2) . ?
C016 C01B 1.42(2) . ?
C019 H019 0.9500 . ?
C019 C01D 1.40(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C31 1.46(3) . ?
C01B H01C 0.9500 . ?
C01B C01R 1.35(3) . ?
C01D C01X 1.43(3) . ?
C01E H01E 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C31 1.48(3) . ?
C01F C3 1.53(3) . ?
C01J H01J 0.9500 . ?
C01J C01N 1.43(3) . ?
C01J C01R 1.37(3) . ?
C01M H01M 0.9500 . ?
C01M C01P 1.35(3) . ?
C01N H01N 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01X 1.35(2) . ?
C01R H01R 0.9500 . ?
C31 C6 1.73(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
C00L O004 C010 116.9(12) . . ?
C19 O6 C31 123(3) . . ?
C19 N00P H00P 116.5 . . ?
C01X N00P H00P 115.2 . . ?
C01X N00P C19 127(2) . . ?
C00D C009 C00A 113.6(13) . . ?
C00D C009 C00S 123.1(15) . . ?
C00S C009 C00A 123.3(14) . . ?
C009 C00A C010 108.6(13) . . ?
C011 C00A C009 119.6(14) . . ?
C011 C00A C010 131.7(15) . . ?
C009 C00D C00E 107.2(14) . . ?
C016 C00D C009 121.5(15) . . ?
C016 C00D C00E 131.2(14) . . ?
O006 C00E C00D 127.6(16) . . ?
O006 C00E C010 126.1(15) . . ?
C00D C00E C010 106.3(12) . . ?
C016 C00J C01E 119.1(15) . . ?
C01N C00J C016 120.9(17) . . ?
C01N C00J C01E 120.0(16) . . ?
O004 C00L C00V 120.0(13) . . ?
O007 C00L O004 115.1(14) . . ?
O007 C00L C00V 124.3(14) . . ?
C019 C00N Br02 117.6(17) . . ?
C01M C00N Br02 120.8(12) . . ?
C01M C00N C019 121.5(18) . . ?
C00Q C00O H00O 121.2 . . ?
C00S C00O H00O 121.2 . . ?
C00S C00O C00Q 117.5(16) . . ?
C00O C00Q H00Q 117.9 . . ?
C011 C00Q C00O 124.2(17) . . ?
C011 C00Q H00Q 117.9 . . ?
C009 C00S C00O 118.5(16) . . ?
C01E C00S C009 116.8(15) . . ?
C01E C00S C00O 124.5(16) . . ?
C00L C00V C01D 114.9(14) . . ?
C01F C00V C00L 120.8(14) . . ?
C01F C00V C01D 124.2(14) . . ?
O004 C010 C00E 110.1(12) . . ?
O004 C010 C013 109.0(12) . . ?
C00A C010 O004 104.9(12) . . ?
C00A C010 C00E 104.1(13) . . ?
C00A C010 C013 116.2(13) . . ?
C013 C010 C00E 112.1(13) . . ?
C00A C011 C00Q 116.8(15) . . ?
C00A C011 H011 121.6 . . ?
C00Q C011 H011 121.6 . . ?
C010 C013 H01A 109.3 . . ?
C010 C013 H01B 109.3 . . ?
H01A C013 H01B 108.0 . . ?
C01F C013 C010 111.4(12) . . ?
C01F C013 H01A 109.3 . . ?
C01F C013 H01B 109.3 . . ?
C00D C016 C00J 117.4(15) . . ?
C00D C016 C01B 124.0(15) . . ?
C01B C016 C00J 118.6(17) . . ?
C00N C019 H019 121.1 . . ?
C01D C019 C00N 117.8(19) . . ?
C01D C019 H019 121.1 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C17 H17A 109.5 . . ?
C31 C17 H17B 109.5 . . ?
C31 C17 H17C 109.5 . . ?
C016 C01B H01C 119.9 . . ?
C01R C01B C016 120.2(19) . . ?
C01R C01B H01C 119.9 . . ?
C019 C01D C00V 118.0(17) . . ?
C019 C01D C01X 119.3(15) . . ?
C01X C01D C00V 122.3(16) . . ?
O6 C19 N00P 101(3) . . ?
O10 C19 O6 126(4) . . ?
O10 C19 N00P 127(4) . . ?
C00J C01E H01E 119.1 . . ?
C00S C01E C00J 121.8(15) . . ?
C00S C01E H01E 119.1 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 C20 H20A 109.5 . . ?
C31 C20 H20B 109.5 . . ?
C31 C20 H20C 109.5 . . ?
C00V C01F C013 120.0(13) . . ?
C00V C01F C3 124.2(15) . . ?
C013 C01F C3 115.8(14) . . ?
C01N C01J H01J 118.4 . . ?
C01R C01J H01J 118.4 . . ?
C01R C01J C01N 123.1(19) . . ?
C00N C01M H01M 120.7 . . ?
C01P C01M C00N 118.6(18) . . ?
C01P C01M H01M 120.7 . . ?
C00J C01N C01J 115.4(19) . . ?
C00J C01N H01N 122.3 . . ?
C01J C01N H01N 122.3 . . ?
C01M C01P H01P 118.4 . . ?
C01M C01P C01X 123(2) . . ?
C01X C01P H01P 118.4 . . ?
C01B C01R C01J 122(2) . . ?
C01B C01R H01R 119.1 . . ?
C01J C01R H01R 119.1 . . ?
N00P C01X C01D 117.0(15) . . ?
C01P C01X N00P 124(2) . . ?
C01P C01X C01D 119.5(19) . . ?
O6 C31 C6 107.3(17) . . ?
C17 C31 O6 105.9(18) . . ?
C17 C31 C20 107.3(18) . . ?
C17 C31 C6 123.8(18) . . ?
C20 C31 O6 104.2(18) . . ?
C20 C31 C6 106.7(17) . . ?
C31 C6 H6A 109.5 . . ?
C31 C6 H6B 109.5 . . ?
C31 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01F C3 H3A 109.5 . . ?
C01F C3 H3B 109.5 . . ?
C01F C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
Br02 C00N C019 C01D -179.5(11) . . . . ?
Br02 C00N C01M C01P 179.3(14) . . . . ?
O004 C00L C00V C01D 171.8(16) . . . . ?
O004 C00L C00V C01F -12(3) . . . . ?
O004 C010 C013 C01F -50.4(18) . . . . ?
O006 C00E C010 O004 68(2) . . . . ?
O006 C00E C010 C00A 180.0(17) . . . . ?
O006 C00E C010 C013 -54(2) . . . . ?
O007 C00L C00V C01D -17(3) . . . . ?
O007 C00L C00V C01F 159.1(19) . . . . ?
C009 C00A C010 O004 113.4(13) . . . . ?
C009 C00A C010 C00E -2.4(15) . . . . ?
C009 C00A C010 C013 -126.1(15) . . . . ?
C009 C00A C011 C00Q 0(2) . . . . ?
C009 C00D C00E O006 -178.4(17) . . . . ?
C009 C00D C00E C010 0.3(17) . . . . ?
C009 C00D C016 C00J 1(2) . . . . ?
C009 C00D C016 C01B -176.9(15) . . . . ?
C009 C00S C01E C00J 0(2) . . . . ?
C00A C009 C00D C00E -1.9(18) . . . . ?
C00A C009 C00D C016 175.8(14) . . . . ?
C00A C009 C00S C00O -1(2) . . . . ?
C00A C009 C00S C01E -176.6(14) . . . . ?
C00A C010 C013 C01F -168.7(14) . . . . ?
C00D C009 C00A C010 2.8(17) . . . . ?
C00D C009 C00A C011 -178.3(15) . . . . ?
C00D C009 C00S C00O 178.8(14) . . . . ?
C00D C009 C00S C01E 4(2) . . . . ?
C00D C00E C010 O004 -110.7(14) . . . . ?
C00D C00E C010 C00A 1.3(16) . . . . ?
C00D C00E C010 C013 127.7(13) . . . . ?
C00D C016 C01B C01R 178.7(15) . . . . ?
C00E C00D C016 C00J 178.3(15) . . . . ?
C00E C00D C016 C01B 0(3) . . . . ?
C00E C010 C013 C01F 71.7(17) . . . . ?
C00J C016 C01B C01R 1(2) . . . . ?
C00L O004 C010 C00A 172.6(13) . . . . ?
C00L O004 C010 C00E -75.9(16) . . . . ?
C00L O004 C010 C013 47.5(18) . . . . ?
C00L C00V C01D C019 77(2) . . . . ?
C00L C00V C01D C01X -96(2) . . . . ?
C00L C00V C01F C013 6(3) . . . . ?
C00L C00V C01F C3 -173.2(19) . . . . ?
C00N C019 C01D C00V -173.7(14) . . . . ?
C00N C019 C01D C01X -1(2) . . . . ?
C00N C01M C01P C01X 1(3) . . . . ?
C00O C00Q C011 C00A -3(3) . . . . ?
C00O C00S C01E C00J -174.7(15) . . . . ?
C00Q C00O C00S C009 -1(2) . . . . ?
C00Q C00O C00S C01E 173.8(16) . . . . ?
C00S C009 C00A C010 -176.9(13) . . . . ?
C00S C009 C00A C011 2(2) . . . . ?
C00S C009 C00D C00E 177.9(13) . . . . ?
C00S C009 C00D C016 -4(2) . . . . ?
C00S C00O C00Q C011 3(3) . . . . ?
C00V C01D C01X N00P -4(3) . . . . ?
C00V C01D C01X C01P 175.2(17) . . . . ?
C010 O004 C00L O007 171.3(15) . . . . ?
C010 O004 C00L C00V -17(2) . . . . ?
C010 C00A C011 C00Q 178.6(16) . . . . ?
C010 C013 C01F C00V 26(2) . . . . ?
C010 C013 C01F C3 -154.6(17) . . . . ?
C011 C00A C010 O004 -65(2) . . . . ?
C011 C00A C010 C00E 178.9(17) . . . . ?
C011 C00A C010 C013 55(2) . . . . ?
C016 C00D C00E O006 4(3) . . . . ?
C016 C00D C00E C010 -177.1(15) . . . . ?
C016 C00J C01E C00S -3(2) . . . . ?
C016 C00J C01N C01J 0(2) . . . . ?
C016 C01B C01R C01J -2(3) . . . . ?
C019 C00N C01M C01P 1(3) . . . . ?
C019 C01D C01X N00P -177.3(17) . . . . ?
C019 C01D C01X C01P 2(3) . . . . ?
C01D C00V C01F C013 -177.9(17) . . . . ?
C01D C00V C01F C3 3(3) . . . . ?
C19 O6 C31 C17 -43(3) . . . . ?
C19 O6 C31 C20 -156(3) . . . . ?
C19 O6 C31 C6 91(3) . . . . ?
C19 N00P C01X C01D -169(2) . . . . ?
C19 N00P C01X C01P 11(4) . . . . ?
C01E C00J C016 C00D 2(2) . . . . ?
C01E C00J C016 C01B -179.4(15) . . . . ?
C01E C00J C01N C01J 179.7(15) . . . . ?
C01F C00V C01D C019 -99(2) . . . . ?
C01F C00V C01D C01X 88(2) . . . . ?
C01M C00N C019 C01D -1(2) . . . . ?
C01M C01P C01X N00P 177(2) . . . . ?
C01M C01P C01X C01D -3(3) . . . . ?
C01N C00J C016 C00D -178.0(14) . . . . ?
C01N C00J C016 C01B 0(2) . . . . ?
C01N C00J C01E C00S 177.2(15) . . . . ?
C01N C01J C01R C01B 2(3) . . . . ?
C01R C01J C01N C00J -1(2) . . . . ?
C01X N00P C19 O6 161(2) . . . . ?
C01X N00P C19 O10 7(6) . . . . ?
C31 O6 C19 O10 5(6) . . . . ?
C31 O6 C19 N00P -148(2) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 2.692
0 1 1 1.554
0 0 2 1.556
0 2 2 3.110
0 1 3 2.695
0 0 4 3.113

_platon_squeeze_details          
;
TITL g129_5br2_3_0m_a.res in P1 New:I2
CELL    7.1790   15.1310   26.2090     90.00     92.74     90.00
SPGR I2
# Solvent Accessible Volume =       233
# Electrons Found in S.A.V. =        71
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.438 0.220 0.222 !       5.73 eA-3
Q102 0.090 0.597 0.243 !       4.23 eA-3
Q103 0.603 0.809 0.436 !       2.96 eA-3
Q104 0.691 0.256 0.127 !       2.83 eA-3
Q105 0.755 0.514 0.089 !       2.57 eA-3
Q106 0.810 0.580 0.114 !       2.36 eA-3
Q107 0.101 0.485 0.243 !       2.36 eA-3
Q108 0.413 0.698 0.393 !       1.86 eA-3
Q109 0.059 0.336 0.296 !       1.73 eA-3
Q110 0.902 0.378 0.042 !       1.72 eA-3
C111 0.782 0.321 0.068 !       1.67 eA-3
Q112 0.274 0.922 0.479 !       1.66 eA-3
Q113 1.010 0.653 0.226 !       1.62 eA-3
Q114 0.797 0.328 0.366 !       1.57 eA-3
Q115 0.963 0.411 0.023 !       1.49 eA-3
Q116 0.819 0.252 0.073 !       1.46 eA-3
Q117 0.946 0.623 0.264 !       1.44 eA-3
Q118 0.849 0.438 0.039 !       1.43 eA-3
Q119 0.523 0.512 0.053 !       1.33 eA-3
Q120 0.385 0.780 0.423 !       1.29 eA-3
Q121 0.643 0.769 0.486 !       1.28 eA-3
Q122 0.180 0.248 0.027 !       1.26 eA-3
Q123 0.805 0.772 0.477 !       1.25 eA-3
Q124 0.942 0.278 0.183 !       1.24 eA-3
Q125 0.498 0.376-0.001 !       1.19 eA-3
C126 1.001 0.359 0.003 !       1.18 eA-3
Q127 0.055 0.707 0.201 !       1.17 eA-3
Q128 0.370 0.470 0.038 !       1.15 eA-3
Q129 0.065 0.529 0.032 !       1.12 eA-3
Q130 0.123 0.206 0.179 !       1.10 eA-3
Q131 0.952 0.564 0.005 !       1.09 eA-3
C132 0.574 0.403 0.026 !       1.08 eA-3
Q133 0.089 0.409 0.030 !       1.08 eA-3
C134 0.604 0.465-0.001 !       1.06 eA-3
Q135 0.095 0.007 0.478 !       1.05 eA-3
Q136 0.994 0.762 0.250 !       0.95 eA-3
Q137 0.095 0.477 0.042 !       0.93 eA-3
Q138 0.527 0.985 0.453 !       0.92 eA-3
Q139 0.756 0.480 0.017 !       0.91 eA-3
Q140 0.245 0.190 0.143 !       0.91 eA-3
Q141 0.339 0.578 0.312 !       0.90 eA-3
Q142 0.379 0.339 0.495 !       0.89 eA-3
Q143 0.689 0.348 0.097 !       0.89 eA-3
Q144 0.685 0.373 0.270 !       0.87 eA-3
Q145 0.335 0.229 0.266 !       0.87 eA-3
Q146 0.308 0.387 0.364 !       0.87 eA-3
Q147 0.711 0.609 0.173 !       0.86 eA-3
Q148 0.600 0.332 0.410 !       0.86 eA-3
Q149 0.344 0.468 0.358 !       0.85 eA-3
Q150 0.939 0.302 0.100 !       0.82 eA-3
Q151 0.971 0.327 0.034 !       0.81 eA-3
Q152 1.000 0.656 0.003 !       0.81 eA-3
Q153 0.982 0.599 0.211 !       0.81 eA-3
Q154 0.929 0.237 0.102 !       0.81 eA-3
Q155 0.146 0.378-0.001 !       0.80 eA-3
Q156 0.024 0.831 0.421 !       0.80 eA-3
Q157 0.594 0.045 0.423 !       0.79 eA-3
Q158 0.050 0.373 0.392 !       0.78 eA-3
Q159 0.871 0.022 0.476 !       0.77 eA-3
Q160 0.160 0.264 0.211 !       0.77 eA-3
Q161 0.475 0.517 0.089 !       0.77 eA-3
Q162 0.282 0.910 0.244 !       0.76 eA-3
Q163 0.099 0.797 0.082 !       0.76 eA-3
Q164 0.476 0.438 0.054 !       0.76 eA-3
Q165 0.222 0.343 0.151 !       0.76 eA-3
Q166 0.722 0.843 0.651 !       0.76 eA-3
Q167 0.193 0.283 0.310 !       0.75 eA-3
Q168 0.627 0.312 0.308 !       0.75 eA-3
Q169 0.777 0.346 0.854 !       0.74 eA-3
Q170 0.906 0.043 0.295 !       0.74 eA-3
Q171 0.457 0.798 0.140 !       0.74 eA-3
Q172 0.841 0.452 0.442 !       0.74 eA-3
Q173 0.718 0.187 0.052 !       0.73 eA-3
Q174 0.759 0.919 0.195 !       0.73 eA-3
Q175 0.907 0.523 0.373 !       0.73 eA-3
Q176 0.280 0.345 0.445 !       0.73 eA-3
Q177 0.720 0.343 0.554 !       0.72 eA-3
Q178 0.685 0.391 0.340 !       0.71 eA-3
Q179 0.781 0.925 0.465 !       0.70 eA-3
Q180 0.690 0.545 0.150 !       0.70 eA-3
Q181 0.092 0.798 0.821 !       0.70 eA-3
Q182 0.655 0.786 0.287 !       0.70 eA-3
Q183 0.155 0.286 0.787 !       0.70 eA-3
Q184 0.991 0.365 0.079 !       0.70 eA-3
Q185 0.154 0.042 0.257 !       0.69 eA-3
Q186 1.009 0.955 0.427 !       0.69 eA-3
Q187 0.131 0.994 0.172 !       0.69 eA-3
Q188 0.453 0.228 0.276 !       0.69 eA-3
Q189 0.660 0.319 0.362 !       0.68 eA-3
C190 0.369 0.950 0.494 !       0.68 eA-3
Q191 0.073 0.388 0.465 !       0.68 eA-3
Q192 0.487 0.263 0.138 !       0.67 eA-3
Q193 0.947 0.270 0.236 !       0.67 eA-3
Q194 0.289 0.184 0.228 !       0.67 eA-3
Q195 0.228 0.315 0.000 !       0.67 eA-3
Q196 0.191 0.029 0.155 !       0.66 eA-3
Q197 0.905 0.701 0.294 !       0.66 eA-3
Q198 0.623 0.156 0.261 !       0.66 eA-3
Q199 0.500 0.595 0.251 !       0.66 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.052 0.400 0.000 89 22 ' '
2 -0.057 0.900 0.500 89 22 ' '
3 0.086 0.660 0.248 16 7 ' '
4 0.413 0.160 0.252 16 7 ' '
5 0.586 0.160 0.748 16 7 ' '
6 0.913 0.660 0.752 16 7 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(4)
2 0.08(4)

####################################################################### 
# 
# 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_g129qn_5br2_2
_database_code_depnum_ccdc_archive 'CCDC 2034487'
loop_
_audit_author_name
_audit_author_address
'Jeng-Liang Han'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Br N O5'
_chemical_formula_sum            'C28 H24 Br N O5'
_chemical_formula_weight         534.39
_chemical_absolute_configuration syn
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.2170(7)
_cell_length_b                   15.0680(14)
_cell_length_c                   23.762(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2584.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   0.987
_exptl_transmission_factor_min   0.253
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40741
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         2.905
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4934
_reflns_number_total             5270
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.047(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.089
_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)+(0.0646P)²+4.6172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1442
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.953(16)
 0.047(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H03H,H03I,H03J} of C03L, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  {H03E,H03F,H03G} of C03H, {H03K,H03L,H03M} of C03W, {H03A,H03B,H03C} of C039
3.a Riding coordinates:
 N00V(H00V), C03L(H03H,H03I,H03J)
3.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B)
3.c Aromatic/amide H refined with riding coordinates:
 C013(H013), C014(H014), C01W(H01W), C027(H027), C02D(H02D), C02R(H02R),
 C035(H035), C038(H038), C03B(H03D)
3.d Idealised Me refined as rotating group:
 C039(H03A,H03B,H03C), C03H(H03E,H03F,H03G), C03W(H03K,H03L,H03M)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.58070(10) 0.45895(6) 0.09948(3) 0.0535(3) Uani 1 1 d . . . . .
O005 O 0.2403(5) 0.2421(2) 0.34098(15) 0.0190(7) Uani 1 1 d . . . . .
O00A O 0.4735(5) 0.2993(3) 0.29477(18) 0.0301(9) Uani 1 1 d . . . . .
O00E O 0.1092(6) 0.4043(2) 0.40741(17) 0.0323(9) Uani 1 1 d . . . . .
O01M O 0.0618(12) 0.6787(4) 0.2971(3) 0.080(2) Uani 1 1 d . . . . .
O02F O 0.0016(9) 0.6086(3) 0.3797(2) 0.0603(17) Uani 1 1 d . . . . .
N00V N 0.1883(8) 0.5438(3) 0.3184(2) 0.0348(11) Uani 1 1 d . . . . .
H00V H 0.201501 0.504940 0.345751 0.042 Uiso 1 1 d R . . . .
C00L C 0.1823(7) 0.3666(3) 0.2779(2) 0.0198(10) Uani 1 1 d . . . . .
C00N C -0.0798(7) 0.2835(3) 0.3197(2) 0.0201(10) Uani 1 1 d . . . . .
H00A H -0.195671 0.304619 0.337571 0.024 Uiso 1 1 calc R . . . .
H00B H -0.110555 0.231227 0.296268 0.024 Uiso 1 1 calc R . . . .
C00T C 0.0044(7) 0.1222(4) 0.4957(2) 0.0264(12) Uani 1 1 d . . . . .
C013 C 0.0738(8) 0.3041(4) 0.5223(2) 0.0284(11) Uani 1 1 d . . . . .
H013 H 0.094906 0.364598 0.531626 0.034 Uiso 1 1 calc R . . . .
C014 C 0.3671(7) 0.4192(4) 0.1963(2) 0.0268(12) Uani 1 1 d . . . . .
H014 H 0.366772 0.360254 0.182090 0.032 Uiso 1 1 calc R . . . .
C017 C 0.0769(7) 0.3251(3) 0.4140(2) 0.0210(10) Uani 1 1 d . . . . .
C019 C 0.0117(7) 0.1712(3) 0.3962(2) 0.0207(10) Uani 1 1 d . . . . .
C01B C 0.0596(7) 0.2772(4) 0.4676(2) 0.0231(11) Uani 1 1 d . . . . .
C01J C 0.2740(7) 0.4393(3) 0.2456(2) 0.0232(11) Uani 1 1 d . . . . .
C01Q C 0.0265(7) 0.1881(4) 0.4544(2) 0.0223(11) Uani 1 1 d . . . . .
C01T C -0.0021(8) 0.3562(4) 0.2826(2) 0.0245(11) Uani 1 1 d . . . . .
C01W C 0.0250(7) 0.1505(4) 0.5520(2) 0.0297(13) Uani 1 1 d . . . . .
H01W H 0.017295 0.108300 0.581628 0.036 Uiso 1 1 calc R . . . .
C022 C 0.3079(7) 0.3033(3) 0.3051(2) 0.0194(10) Uani 1 1 d . . . . .
C027 C -0.0328(7) 0.0885(4) 0.3782(2) 0.0242(11) Uani 1 1 d . . . . .
H027 H -0.045487 0.076105 0.339230 0.029 Uiso 1 1 calc R . . . .
C02C C 0.2788(8) 0.5252(4) 0.2671(2) 0.0286(12) Uani 1 1 d . . . . .
C02D C 0.4675(9) 0.5706(4) 0.1886(3) 0.0401(16) Uani 1 1 d . . . . .
H02D H 0.533973 0.615308 0.168882 0.048 Uiso 1 1 calc R . . . .
C02R C -0.0413(7) 0.0358(4) 0.4757(3) 0.0312(12) Uani 1 1 d . . . . .
H02R H -0.058855 -0.011377 0.501722 0.037 Uiso 1 1 calc R . . . .
C02X C 0.0558(7) 0.2562(3) 0.3650(2) 0.0178(9) Uani 1 1 d . . . . .
C032 C 0.4607(7) 0.4857(4) 0.1679(3) 0.0329(14) Uani 1 1 d . . . . .
C035 C -0.0602(8) 0.0203(4) 0.4194(3) 0.0315(12) Uani 1 1 d . . . . .
H035 H -0.092476 -0.037692 0.407081 0.038 Uiso 1 1 calc R . . . .
C038 C 0.0559(8) 0.2382(5) 0.5645(2) 0.0339(14) Uani 1 1 d . . . . .
H038 H 0.065641 0.255359 0.602893 0.041 Uiso 1 1 calc R . . . .
C039 C -0.1428(9) 0.4118(5) 0.2527(3) 0.0437(18) Uani 1 1 d . . . . .
H03A H -0.198976 0.453526 0.279293 0.066 Uiso 1 1 calc GR . . . .
H03B H -0.239207 0.373379 0.236824 0.066 Uiso 1 1 calc GR . . . .
H03C H -0.082420 0.444886 0.222261 0.066 Uiso 1 1 calc GR . . . .
C03B C 0.3775(9) 0.5908(4) 0.2382(3) 0.0352(14) Uani 1 1 d . . . . .
H03D H 0.382463 0.649514 0.252754 0.042 Uiso 1 1 calc R . . . .
C03C C 0.0812(14) 0.6172(4) 0.3294(3) 0.0517(19) Uani 1 1 d . . . . .
C03H C -0.0714(19) 0.7627(5) 0.4041(4) 0.084(3) Uani 1 1 d . . . . .
H03E H 0.051580 0.758408 0.421392 0.126 Uiso 1 1 calc GR . . . .
H03F H -0.152166 0.799054 0.427885 0.126 Uiso 1 1 calc GR . . . .
H03G H -0.060348 0.790126 0.366843 0.126 Uiso 1 1 calc GR . . . .
C03L C -0.3196(17) 0.6647(9) 0.3561(7) 0.106(5) Uani 1 1 d . . . . .
H03H H -0.383843 0.721887 0.353501 0.127 Uiso 1 1 d R . . . .
H03I H -0.405243 0.619627 0.370491 0.127 Uiso 1 1 d R . . . .
H03J H -0.275423 0.647147 0.318721 0.127 Uiso 1 1 d R . . . .
C03O C -0.1527(15) 0.6715(6) 0.3982(4) 0.069(3) Uani 1 1 d . . . . .
C03W C -0.196(2) 0.6355(8) 0.4562(5) 0.103(5) Uani 1 1 d . . . . .
H03K H -0.257843 0.577920 0.452689 0.154 Uiso 1 1 calc GR . . . .
H03L H -0.277055 0.677086 0.476087 0.154 Uiso 1 1 calc GR . . . .
H03M H -0.080235 0.628206 0.477370 0.154 Uiso 1 1 calc GR . . . .


_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 C032 1.886(6) . ?
O005 C022 1.347(6) . ?
O005 C02X 1.464(6) . ?
O00A C022 1.221(6) . ?
O00E C017 1.225(6) . ?
O01M C03C 1.212(8) . ?
O02F C03C 1.332(9) . ?
O02F C03O 1.527(10) . ?
N00V H00V 0.8802 . ?
N00V C02C 1.410(8) . ?
N00V C03C 1.374(10) . ?
C00L C01J 1.493(7) . ?
C00L C01T 1.345(7) . ?
C00L C022 1.466(7) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C01T 1.515(7) . ?
C00N C02X 1.511(7) . ?
C00T C01Q 1.405(8) . ?
C00T C01W 1.412(8) . ?
C00T C02R 1.426(9) . ?
C013 H013 0.9500 . ?
C013 C01B 1.366(8) . ?
C013 C038 1.419(8) . ?
C014 H014 0.9500 . ?
C014 C01J 1.385(8) . ?
C014 C032 1.385(8) . ?
C017 C01B 1.470(7) . ?
C017 C02X 1.567(7) . ?
C019 C01Q 1.411(8) . ?
C019 C027 1.355(7) . ?
C019 C02X 1.514(7) . ?
C01B C01Q 1.399(8) . ?
C01J C02C 1.391(8) . ?
C01T C039 1.496(8) . ?
C01W H01W 0.9500 . ?
C01W C038 1.373(10) . ?
C027 H027 0.9500 . ?
C027 C035 1.433(8) . ?
C02C C03B 1.400(8) . ?
C02D H02D 0.9500 . ?
C02D C032 1.372(10) . ?
C02D C03B 1.380(10) . ?
C02R H02R 0.9500 . ?
C02R C035 1.365(9) . ?
C035 H035 0.9500 . ?
C038 H038 0.9500 . ?
C039 H03A 0.9800 . ?
C039 H03B 0.9800 . ?
C039 H03C 0.9800 . ?
C03B H03D 0.9500 . ?
C03H H03E 0.9800 . ?
C03H H03F 0.9800 . ?
C03H H03G 0.9800 . ?
C03H C03O 1.501(13) . ?
C03L H03H 0.9804 . ?
C03L H03I 0.9799 . ?
C03L H03J 0.9803 . ?
C03L C03O 1.568(17) . ?
C03O C03W 1.514(14) . ?
C03W H03K 0.9800 . ?
C03W H03L 0.9800 . ?
C03W H03M 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
C022 O005 C02X 118.5(4) . . ?
C03C O02F C03O 120.8(6) . . ?
C02C N00V H00V 117.1 . . ?
C03C N00V H00V 117.0 . . ?
C03C N00V C02C 125.9(5) . . ?
C01T C00L C01J 124.5(5) . . ?
C01T C00L C022 120.0(5) . . ?
C022 C00L C01J 115.5(4) . . ?
H00A C00N H00B 107.9 . . ?
C01T C00N H00A 109.2 . . ?
C01T C00N H00B 109.2 . . ?
C02X C00N H00A 109.2 . . ?
C02X C00N H00B 109.2 . . ?
C02X C00N C01T 111.8(4) . . ?
C01Q C00T C01W 115.9(5) . . ?
C01Q C00T C02R 116.0(5) . . ?
C01W C00T C02R 128.0(5) . . ?
C01B C013 H013 121.4 . . ?
C01B C013 C038 117.3(6) . . ?
C038 C013 H013 121.4 . . ?
C01J C014 H014 120.3 . . ?
C032 C014 H014 120.3 . . ?
C032 C014 C01J 119.4(6) . . ?
O00E C017 C01B 127.2(5) . . ?
O00E C017 C02X 124.7(4) . . ?
C01B C017 C02X 108.0(4) . . ?
C01Q C019 C02X 108.1(4) . . ?
C027 C019 C01Q 119.5(5) . . ?
C027 C019 C02X 132.4(5) . . ?
C013 C01B C017 132.2(5) . . ?
C013 C01B C01Q 120.7(5) . . ?
C01Q C01B C017 107.0(5) . . ?
C014 C01J C00L 119.3(5) . . ?
C014 C01J C02C 120.2(5) . . ?
C02C C01J C00L 120.3(5) . . ?
C00T C01Q C019 123.3(5) . . ?
C01B C01Q C00T 122.8(5) . . ?
C01B C01Q C019 113.9(5) . . ?
C00L C01T C00N 119.9(5) . . ?
C00L C01T C039 124.6(5) . . ?
C039 C01T C00N 115.5(5) . . ?
C00T C01W H01W 119.6 . . ?
C038 C01W C00T 120.9(5) . . ?
C038 C01W H01W 119.6 . . ?
O005 C022 C00L 120.0(4) . . ?
O00A C022 O005 116.6(5) . . ?
O00A C022 C00L 123.3(5) . . ?
C019 C027 H027 120.7 . . ?
C019 C027 C035 118.5(5) . . ?
C035 C027 H027 120.7 . . ?
C01J C02C N00V 119.4(5) . . ?
C01J C02C C03B 119.3(6) . . ?
C03B C02C N00V 121.3(5) . . ?
C032 C02D H02D 120.2 . . ?
C032 C02D C03B 119.7(5) . . ?
C03B C02D H02D 120.2 . . ?
C00T C02R H02R 119.8 . . ?
C035 C02R C00T 120.4(5) . . ?
C035 C02R H02R 119.8 . . ?
O005 C02X C00N 110.5(4) . . ?
O005 C02X C017 107.3(4) . . ?
O005 C02X C019 105.0(4) . . ?
C00N C02X C017 114.3(4) . . ?
C00N C02X C019 116.3(4) . . ?
C019 C02X C017 102.6(4) . . ?
C014 C032 Br01 119.3(5) . . ?
C02D C032 Br01 119.5(5) . . ?
C02D C032 C014 121.2(6) . . ?
C027 C035 H035 118.9 . . ?
C02R C035 C027 122.2(5) . . ?
C02R C035 H035 118.9 . . ?
C013 C038 H038 118.8 . . ?
C01W C038 C013 122.4(5) . . ?
C01W C038 H038 118.8 . . ?
C01T C039 H03A 109.5 . . ?
C01T C039 H03B 109.5 . . ?
C01T C039 H03C 109.5 . . ?
H03A C039 H03B 109.5 . . ?
H03A C039 H03C 109.5 . . ?
H03B C039 H03C 109.5 . . ?
C02C C03B H03D 119.9 . . ?
C02D C03B C02C 120.2(6) . . ?
C02D C03B H03D 119.9 . . ?
O01M C03C O02F 126.3(8) . . ?
O01M C03C N00V 124.0(7) . . ?
O02F C03C N00V 109.6(6) . . ?
H03E C03H H03F 109.5 . . ?
H03E C03H H03G 109.5 . . ?
H03F C03H H03G 109.5 . . ?
C03O C03H H03E 109.5 . . ?
C03O C03H H03F 109.5 . . ?
C03O C03H H03G 109.5 . . ?
H03H C03L H03I 109.5 . . ?
H03H C03L H03J 109.5 . . ?
H03I C03L H03J 109.5 . . ?
C03O C03L H03H 110.3 . . ?
C03O C03L H03I 107.9 . . ?
C03O C03L H03J 110.2 . . ?
O02F C03O C03L 109.7(8) . . ?
C03H C03O O02F 108.1(8) . . ?
C03H C03O C03L 114.8(10) . . ?
C03H C03O C03W 108.8(9) . . ?
C03W C03O O02F 100.9(8) . . ?
C03W C03O C03L 113.5(11) . . ?
C03O C03W H03K 109.5 . . ?
C03O C03W H03L 109.5 . . ?
C03O C03W H03M 109.5 . . ?
H03K C03W H03L 109.5 . . ?
H03K C03W H03M 109.5 . . ?
H03L C03W H03M 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
O00E C017 C01B C013 -0.2(10) . . . . ?
O00E C017 C01B C01Q -178.7(5) . . . . ?
O00E C017 C02X O005 71.3(6) . . . . ?
O00E C017 C02X C00N -51.6(7) . . . . ?
O00E C017 C02X C019 -178.3(5) . . . . ?
N00V C02C C03B C02D 178.9(5) . . . . ?
C00L C01J C02C N00V -3.1(8) . . . . ?
C00L C01J C02C C03B 175.2(5) . . . . ?
C00T C01W C038 C013 -1.8(9) . . . . ?
C00T C02R C035 C027 0.9(9) . . . . ?
C013 C01B C01Q C00T 0.6(8) . . . . ?
C013 C01B C01Q C019 178.8(5) . . . . ?
C014 C01J C02C N00V -177.9(5) . . . . ?
C014 C01J C02C C03B 0.4(8) . . . . ?
C017 C01B C01Q C00T 179.4(5) . . . . ?
C017 C01B C01Q C019 -2.5(6) . . . . ?
C019 C027 C035 C02R -0.6(8) . . . . ?
C01B C013 C038 C01W -0.2(8) . . . . ?
C01B C017 C02X O005 -106.1(4) . . . . ?
C01B C017 C02X C00N 131.0(5) . . . . ?
C01B C017 C02X C019 4.3(5) . . . . ?
C01J C00L C01T C00N -175.8(5) . . . . ?
C01J C00L C01T C039 4.8(10) . . . . ?
C01J C00L C022 O005 171.5(4) . . . . ?
C01J C00L C022 O00A -12.6(8) . . . . ?
C01J C014 C032 Br01 -178.0(4) . . . . ?
C01J C014 C032 C02D 2.0(8) . . . . ?
C01J C02C C03B C02D 0.6(9) . . . . ?
C01Q C00T C01W C038 2.9(8) . . . . ?
C01Q C00T C02R C035 0.4(8) . . . . ?
C01Q C019 C027 C035 -1.1(8) . . . . ?
C01Q C019 C02X O005 106.4(4) . . . . ?
C01Q C019 C02X C00N -131.1(4) . . . . ?
C01Q C019 C02X C017 -5.7(5) . . . . ?
C01T C00L C01J C014 -110.1(6) . . . . ?
C01T C00L C01J C02C 75.1(7) . . . . ?
C01T C00L C022 O005 -9.2(8) . . . . ?
C01T C00L C022 O00A 166.7(6) . . . . ?
C01T C00N C02X O005 -47.3(6) . . . . ?
C01T C00N C02X C017 73.9(5) . . . . ?
C01T C00N C02X C019 -166.9(4) . . . . ?
C01W C00T C01Q C019 179.6(5) . . . . ?
C01W C00T C01Q C01B -2.4(7) . . . . ?
C01W C00T C02R C035 178.4(6) . . . . ?
C022 O005 C02X C00N 46.2(5) . . . . ?
C022 O005 C02X C017 -79.0(5) . . . . ?
C022 O005 C02X C019 172.4(4) . . . . ?
C022 C00L C01J C014 69.2(6) . . . . ?
C022 C00L C01J C02C -105.7(6) . . . . ?
C022 C00L C01T C00N 4.9(8) . . . . ?
C022 C00L C01T C039 -174.5(6) . . . . ?
C027 C019 C01Q C00T 2.6(8) . . . . ?
C027 C019 C01Q C01B -175.6(5) . . . . ?
C027 C019 C02X O005 -72.4(7) . . . . ?
C027 C019 C02X C00N 50.1(8) . . . . ?
C027 C019 C02X C017 175.5(5) . . . . ?
C02C N00V C03C O01M -5.3(14) . . . . ?
C02C N00V C03C O02F 173.4(6) . . . . ?
C02R C00T C01Q C019 -2.2(7) . . . . ?
C02R C00T C01Q C01B 175.8(5) . . . . ?
C02R C00T C01W C038 -175.0(5) . . . . ?
C02X O005 C022 O00A 165.7(5) . . . . ?
C02X O005 C022 C00L -18.1(7) . . . . ?
C02X C00N C01T C00L 23.8(7) . . . . ?
C02X C00N C01T C039 -156.8(5) . . . . ?
C02X C017 C01B C013 177.2(6) . . . . ?
C02X C017 C01B C01Q -1.3(5) . . . . ?
C02X C019 C01Q C00T -176.4(5) . . . . ?
C02X C019 C01Q C01B 5.4(6) . . . . ?
C02X C019 C027 C035 177.6(5) . . . . ?
C032 C014 C01J C00L -176.5(5) . . . . ?
C032 C014 C01J C02C -1.7(8) . . . . ?
C032 C02D C03B C02C -0.3(9) . . . . ?
C038 C013 C01B C017 -177.6(6) . . . . ?
C038 C013 C01B C01Q 0.7(8) . . . . ?
C03B C02D C032 Br01 179.0(5) . . . . ?
C03B C02D C032 C014 -1.0(9) . . . . ?
C03C O02F C03O C03H -66.0(11) . . . . ?
C03C O02F C03O C03L 59.9(11) . . . . ?
C03C O02F C03O C03W 179.9(9) . . . . ?
C03C N00V C02C C01J -137.1(7) . . . . ?
C03C N00V C02C C03B 44.6(9) . . . . ?
C03O O02F C03C O01M 10.2(15) . . . . ?
C03O O02F C03C N00V -168.4(7) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 5.652
0 2 0 2.704
1 2 0 3.910
0 1 1 1.600
0 2 1 2.836
1 2 1 4.003
0 3 1 4.147
0 0 2 1.714
2 0 2 5.908
0 1 2 2.183
2 1 2 6.061
0 3 2 4.406
1 1 3 4.052
2 1 3 6.359

_platon_squeeze_details          
;
TITL g129qn_5br2_2_0m_a.res in P1 New:P212121
CELL    7.2170   15.0680   23.7620     90.00     90.00     90.00
SPGR P212121
# Solvent Accessible Volume =       112
# Electrons Found in S.A.V. =        11
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.288 0.858 0.711 !       1.15 eA-3
Q102 0.945 0.362 0.892 !       0.90 eA-3
Q103 0.056 0.095 0.917 !       0.83 eA-3
C104 0.147 0.302 0.936 !       0.78 eA-3
Q105 0.663 0.812 0.572 !       0.65 eA-3
Q106 0.184 0.419 0.944 !       0.58 eA-3
Q107 0.265 0.684 0.494 !       0.58 eA-3
Q108 0.213 0.623 0.463 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.147 0.309 0.950 28 3 ' '
2 0.353 0.691 0.450 29 3 ' '
3 0.646 0.191 0.050 29 3 ' '
4 0.853 0.809 0.550 29 3 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.953(16)
2 0.047(16)

