# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_g160108a
_database_code_depnum_ccdc_archive 'CCDC 1446846'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;
_audit_creation_date             2016-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C23 H18 Br N O7), 0.5(C6)'
_chemical_formula_sum            'C49 H36 Br2 N2 O14'
_chemical_formula_weight         1036.62
_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 0.0181 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.7894(8)
_cell_length_b                   17.4413(12)
_cell_length_c                   10.9644(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.421(6)
_cell_angle_gamma                90.00
_cell_volume                     2430.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.7830
_cell_measurement_theta_min      4.7670
_exptl_absorpt_coefficient_mu    2.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9219
_diffrn_reflns_theta_full        73.37
_diffrn_reflns_theta_max         73.37
_diffrn_reflns_theta_min         4.30
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega -111.00   -9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343  -77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   30.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega    9.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2343   77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   87.00  112.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2343   77.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   46.00   86.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   97.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -45.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   64.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -45.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   64.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega  112.00  143.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  178.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega   47.00   82.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -94.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   78.00  166.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522   30.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   94.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -45.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   29.00   90.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000   90.0000 61
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0264197000
_diffrn_orient_matrix_UB_12      -0.0337765000
_diffrn_orient_matrix_UB_13      -0.1297125000
_diffrn_orient_matrix_UB_21      -0.1181218000
_diffrn_orient_matrix_UB_22      0.0108716000
_diffrn_orient_matrix_UB_23      0.0104289000
_diffrn_orient_matrix_UB_31      0.0047349000
_diffrn_orient_matrix_UB_32      0.0808884000
_diffrn_orient_matrix_UB_33      -0.0555765000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3166
_reflns_number_total             4746
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1155P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2246
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C25-C26 = C25-C24
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C24, C25, C26
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26: within 1.7A with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Others
 Fixed Sof: C24(0.5) C25(0.5) C26(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C)
6.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br 0.06594(5) 0.73673(5) 0.68724(7) 0.0815(3) Uani 1 d . . . .
O1 O 0.3136(3) 0.92144(18) 1.0067(3) 0.0549(8) Uani 1 d . . . .
O2 O 0.4908(2) 0.72839(15) 0.9827(2) 0.0398(6) Uani 1 d . . . .
O3 O 0.5046(3) 0.91342(17) 1.1384(3) 0.0484(7) Uani 1 d . . . .
O4 O 0.6776(3) 0.93249(17) 1.0981(3) 0.0519(7) Uani 1 d . . . .
H4 H 0.6548 0.9721 1.0646 0.078 Uiso 1 calc . . GR .
O5 O 0.6581(4) 1.0337(2) 1.2717(3) 0.0730(12) Uani 1 d . . . .
O6 O 0.5864(5) 0.9515(3) 1.3902(4) 0.0961(18) Uani 1 d . . . .
O7 O 0.5412(3) 0.6798(2) 1.2688(3) 0.0610(9) Uani 1 d . . . .
N1 N 0.6816(4) 0.6416(2) 1.1700(4) 0.0565(10) Uani 1 d . . . .
C1 C 0.3939(3) 0.7335(2) 0.9163(3) 0.0390(8) Uani 1 d . . . .
C2 C 0.3637(4) 0.6714(3) 0.8397(4) 0.0470(9) Uani 1 d . . . .
H2 H 0.4087 0.6299 0.8345 0.056 Uiso 1 calc . . R .
C3 C 0.2667(4) 0.6727(3) 0.7725(4) 0.0528(10) Uani 1 d . . . .
H3 H 0.2455 0.6323 0.7203 0.063 Uiso 1 calc . . R .
C4 C 0.1996(4) 0.7354(3) 0.7829(4) 0.0507(10) Uani 1 d . . . .
C5 C 0.2290(4) 0.7964(3) 0.8578(4) 0.0512(10) Uani 1 d . . . .
H5 H 0.1830 0.8372 0.8641 0.061 Uiso 1 calc . . R .
C6 C 0.3290(3) 0.7968(2) 0.9251(4) 0.0424(8) Uani 1 d . . . .
C7 C 0.3669(3) 0.8626(2) 0.9992(4) 0.0430(9) Uani 1 d . . . .
C8 C 0.4709(3) 0.8532(2) 1.0649(3) 0.0402(8) Uani 1 d . . . .
C9 C 0.5256(3) 0.7878(2) 1.0570(3) 0.0388(8) Uani 1 d . . . .
C10 C 0.6269(3) 0.7696(2) 1.1344(4) 0.0409(8) Uani 1 d . . . .
C11 C 0.6468(4) 0.8317(2) 1.2335(4) 0.0458(9) Uani 1 d . . . .
H11A H 0.6080 0.8190 1.3018 0.055 Uiso 1 calc . . R .
H11B H 0.7211 0.8322 1.2636 0.055 Uiso 1 calc . . R .
C12 C 0.6144(4) 0.9115(2) 1.1868(4) 0.0467(9) Uani 1 d . . . .
C13 C 0.6100(4) 0.6925(3) 1.2007(4) 0.0480(10) Uani 1 d . . . .
C14 C 0.7185(3) 0.7502(3) 1.0629(4) 0.0466(9) Uani 1 d . . . .
C15 C 0.7708(4) 0.7930(3) 0.9853(5) 0.0583(11) Uani 1 d . . . .
H15 H 0.7503 0.8431 0.9655 0.070 Uiso 1 calc . . R .
C16 C 0.8563(4) 0.7595(4) 0.9360(5) 0.0663(14) Uani 1 d . . . .
H16 H 0.8941 0.7878 0.8840 0.080 Uiso 1 calc . . R .
C17 C 0.8847(4) 0.6845(4) 0.9644(6) 0.0707(16) Uani 1 d . . . .
H17 H 0.9418 0.6634 0.9308 0.085 Uiso 1 calc . . R .
C18 C 0.8315(5) 0.6406(4) 1.0403(6) 0.0691(14) Uani 1 d . . . .
H18 H 0.8508 0.5900 1.0577 0.083 Uiso 1 calc . . R .
C19 C 0.7473(4) 0.6744(3) 1.0906(5) 0.0538(11) Uani 1 d . . . .
C20 C 0.6855(6) 0.5618(3) 1.2129(7) 0.0807(18) Uani 1 d . . . .
H20A H 0.6661 0.5282 1.1447 0.121 Uiso 1 calc . . GR .
H20B H 0.6374 0.5552 1.2732 0.121 Uiso 1 calc . . GR .
H20C H 0.7556 0.5499 1.2486 0.121 Uiso 1 calc . . GR .
C21 C 0.6171(4) 0.9674(3) 1.2958(4) 0.0503(10) Uani 1 d . . . .
C22 C 0.6680(5) 1.0917(3) 1.3692(5) 0.0697(15) Uani 1 d . . . .
H22A H 0.6202 1.0801 1.4294 0.084 Uiso 1 calc . . R .
H22B H 0.6505 1.1419 1.3348 0.084 Uiso 1 calc . . R .
C23 C 0.7784(6) 1.0911(4) 1.4282(6) 0.0803(17) Uani 1 d . . . .
H23A H 0.8255 1.0968 1.3666 0.120 Uiso 1 calc . . GR .
H23B H 0.7924 1.0434 1.4707 0.120 Uiso 1 calc . . GR .
H23C H 0.7885 1.1328 1.4856 0.120 Uiso 1 calc . . GR .
C24 C 0.9914(19) 0.4857(14) 1.4645(19) 0.139(6) Uani 0.50 d . . D U
C25 C 1.0345(18) 0.5084(13) 1.3499(19) 0.142(5) Uani 0.50 d . . D U
C26 C 1.0160(19) 0.4733(12) 1.227(2) 0.139(6) Uani 0.50 d . . D U


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.903(4) . ?
O1 C7 1.240(5) . ?
O2 C1 1.368(5) . ?
O2 C9 1.361(5) . ?
O3 C8 1.364(5) . ?
O3 C12 1.445(6) . ?
O4 H4 0.8200 . ?
O4 C12 1.381(6) . ?
O5 C21 1.308(6) . ?
O5 C22 1.467(6) . ?
O6 C21 1.181(7) . ?
O7 C13 1.236(6) . ?
N1 C13 1.344(7) . ?
N1 C19 1.398(8) . ?
N1 C20 1.469(7) . ?
C1 C2 1.398(6) . ?
C1 C6 1.391(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(7) . ?
C4 C5 1.371(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(6) . ?
C6 C7 1.457(6) . ?
C7 C8 1.449(6) . ?
C8 C9 1.347(6) . ?
C9 C10 1.500(6) . ?
C10 C11 1.536(6) . ?
C10 C13 1.555(6) . ?
C10 C14 1.519(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.523(6) . ?
C12 C21 1.541(6) . ?
C14 C15 1.362(8) . ?
C14 C19 1.398(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.485(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C24 0.93(4) 3_768 ?
C24 C25 1.481(10) . ?
C25 C26 1.475(10) . ?

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
C9 O2 C1 119.0(3) . . ?
C8 O3 C12 115.4(3) . . ?
C12 O4 H4 109.5 . . ?
C21 O5 C22 117.8(4) . . ?
C13 N1 C19 111.1(4) . . ?
C13 N1 C20 123.0(5) . . ?
C19 N1 C20 125.8(5) . . ?
O2 C1 C2 116.2(4) . . ?
O2 C1 C6 121.8(4) . . ?
C6 C1 C2 122.0(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 Br1 119.0(4) . . ?
C5 C4 Br1 119.3(4) . . ?
C5 C4 C3 121.6(4) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C7 120.0(4) . . ?
C5 C6 C7 121.6(4) . . ?
O1 C7 C6 122.6(4) . . ?
O1 C7 C8 122.8(4) . . ?
C8 C7 C6 114.7(4) . . ?
O3 C8 C7 114.8(4) . . ?
C9 C8 O3 123.9(4) . . ?
C9 C8 C7 121.3(4) . . ?
O2 C9 C10 112.4(3) . . ?
C8 C9 O2 123.0(4) . . ?
C8 C9 C10 124.4(4) . . ?
C9 C10 C11 108.4(3) . . ?
C9 C10 C13 106.9(3) . . ?
C9 C10 C14 114.9(3) . . ?
C11 C10 C13 107.5(3) . . ?
C14 C10 C11 116.4(4) . . ?
C14 C10 C13 101.8(3) . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 112.9(3) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
O3 C12 C11 111.2(4) . . ?
O3 C12 C21 101.9(4) . . ?
O4 C12 O3 110.9(4) . . ?
O4 C12 C11 108.7(4) . . ?
O4 C12 C21 114.4(4) . . ?
C11 C12 C21 109.6(4) . . ?
O7 C13 N1 125.7(4) . . ?
O7 C13 C10 125.7(4) . . ?
N1 C13 C10 108.6(4) . . ?
C15 C14 C10 131.5(4) . . ?
C15 C14 C19 121.2(5) . . ?
C19 C14 C10 107.3(4) . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.1(5) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.1(5) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 121.2 . . ?
C17 C18 C19 117.5(6) . . ?
C19 C18 H18 121.2 . . ?
C14 C19 N1 111.1(4) . . ?
C18 C19 N1 128.2(5) . . ?
C18 C19 C14 120.7(5) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C12 112.2(4) . . ?
O6 C21 O5 124.4(4) . . ?
O6 C21 C12 123.4(4) . . ?
O5 C22 H22A 110.0 . . ?
O5 C22 H22B 110.0 . . ?
O5 C22 C23 108.3(5) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C24 C25 119(3) 3_768 . ?
C26 C25 C24 129.0(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O1 0.82 2.07 2.802(5) 148.1 3_677

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
Br1 C4 C5 C6 -177.7(3) . . . . ?
O1 C7 C8 O3 1.6(6) . . . . ?
O1 C7 C8 C9 178.4(4) . . . . ?
O2 C1 C2 C3 178.9(4) . . . . ?
O2 C1 C6 C5 -177.4(4) . . . . ?
O2 C1 C6 C7 4.9(6) . . . . ?
O2 C9 C10 C11 -167.8(3) . . . . ?
O2 C9 C10 C13 -52.2(4) . . . . ?
O2 C9 C10 C14 60.0(5) . . . . ?
O3 C8 C9 O2 -179.7(4) . . . . ?
O3 C8 C9 C10 4.9(7) . . . . ?
O3 C12 C21 O5 -104.2(5) . . . . ?
O3 C12 C21 O6 76.5(7) . . . . ?
O4 C12 C21 O5 15.5(6) . . . . ?
O4 C12 C21 O6 -163.8(6) . . . . ?
C1 O2 C9 C8 -2.7(6) . . . . ?
C1 O2 C9 C10 173.2(3) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C1 C6 C7 O1 177.4(4) . . . . ?
C1 C6 C7 C8 -3.6(6) . . . . ?
C2 C1 C6 C5 2.2(6) . . . . ?
C2 C1 C6 C7 -175.5(4) . . . . ?
C2 C3 C4 Br1 179.2(3) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C1 -2.1(6) . . . . ?
C4 C5 C6 C7 175.6(4) . . . . ?
C5 C6 C7 O1 -0.2(7) . . . . ?
C5 C6 C7 C8 178.7(4) . . . . ?
C6 C1 C2 C3 -0.7(6) . . . . ?
C6 C7 C8 O3 -177.3(3) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 O2 3.8(6) . . . . ?
C7 C8 C9 C10 -171.6(4) . . . . ?
C8 O3 C12 O4 76.8(4) . . . . ?
C8 O3 C12 C11 -44.3(5) . . . . ?
C8 O3 C12 C21 -161.0(3) . . . . ?
C8 C9 C10 C11 8.1(6) . . . . ?
C8 C9 C10 C13 123.7(4) . . . . ?
C8 C9 C10 C14 -124.1(4) . . . . ?
C9 O2 C1 C2 178.6(3) . . . . ?
C9 O2 C1 C6 -1.8(5) . . . . ?
C9 C10 C11 C12 -37.8(5) . . . . ?
C9 C10 C13 O7 -57.5(5) . . . . ?
C9 C10 C13 N1 121.5(4) . . . . ?
C9 C10 C14 C15 64.2(6) . . . . ?
C9 C10 C14 C19 -116.6(4) . . . . ?
C10 C11 C12 O3 57.5(5) . . . . ?
C10 C11 C12 O4 -64.8(5) . . . . ?
C10 C11 C12 C21 169.4(4) . . . . ?
C10 C14 C15 C16 177.5(5) . . . . ?
C10 C14 C19 N1 1.9(5) . . . . ?
C10 C14 C19 C18 -178.6(4) . . . . ?
C11 C10 C13 O7 58.7(6) . . . . ?
C11 C10 C13 N1 -122.3(4) . . . . ?
C11 C10 C14 C15 -64.0(6) . . . . ?
C11 C10 C14 C19 115.1(4) . . . . ?
C11 C12 C21 O5 137.9(5) . . . . ?
C11 C12 C21 O6 -41.3(8) . . . . ?
C12 O3 C8 C7 -169.1(3) . . . . ?
C12 O3 C8 C9 14.2(6) . . . . ?
C13 N1 C19 C14 -1.5(5) . . . . ?
C13 N1 C19 C18 179.0(5) . . . . ?
C13 C10 C11 C12 -153.0(4) . . . . ?
C13 C10 C14 C15 179.4(5) . . . . ?
C13 C10 C14 C19 -1.5(4) . . . . ?
C14 C10 C11 C12 93.6(5) . . . . ?
C14 C10 C13 O7 -178.4(4) . . . . ?
C14 C10 C13 N1 0.6(4) . . . . ?
C14 C15 C16 C17 1.2(8) . . . . ?
C15 C14 C19 N1 -178.9(4) . . . . ?
C15 C14 C19 C18 0.6(7) . . . . ?
C15 C16 C17 C18 0.1(9) . . . . ?
C16 C17 C18 C19 -1.0(9) . . . . ?
C17 C18 C19 N1 -179.9(5) . . . . ?
C17 C18 C19 C14 0.6(8) . . . . ?
C19 N1 C13 O7 179.5(4) . . . . ?
C19 N1 C13 C10 0.5(5) . . . . ?
C19 C14 C15 C16 -1.5(7) . . . . ?
C20 N1 C13 O7 1.4(8) . . . . ?
C20 N1 C13 C10 -177.6(5) . . . . ?
C20 N1 C19 C14 176.5(5) . . . . ?
C20 N1 C19 C18 -3.0(9) . . . . ?
C21 O5 C22 C23 99.8(6) . . . . ?
C22 O5 C21 O6 0.9(10) . . . . ?
C22 O5 C21 C12 -178.3(5) . . . . ?
C24 C24 C25 C26 -178(5) 3_768 . . . ?

_olex2_date_sample_data_collection 2015-10-19
_olex2_submission_special_instructions 'No special instructions were received'
