# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1024590'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Br Cl4 N2 O4'
_chemical_formula_weight         644.13

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   13.0622(4)
_cell_length_b                   8.2259(2)
_cell_length_c                   13.1485(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3300(10)
_cell_angle_gamma                90.00
_cell_volume                     1355.79(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             646
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_T_max  0.6216
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15743
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4332
_reflns_number_gt                4079
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0277P)²+0.1485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4332
_refine_ls_number_parameters     334
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C01 C 0.3570(3) 0.3290(4) 0.6775(2) 0.0373(8) Uani 1 1 d . . .
H01A H 0.3775 0.4241 0.6401 0.045 Uiso 1 1 calc R . .
Cl01 Cl 0.27868(10) 0.39837(17) 0.75574(9) 0.0743(4) Uani 1 1 d . . .
Cl02 Cl 0.47410(8) 0.23518(15) 0.75454(7) 0.0589(3) Uani 1 1 d . . .
Cl03 Cl 0.28474(7) 0.19141(14) 0.58193(8) 0.0582(3) Uani 1 1 d . . .
Br1 Br 0.73483(2) 0.02097(4) 0.94069(3) 0.04062(11) Uani 1 1 d . . .
Cl1 Cl 1.25409(6) 0.06071(9) 1.09491(6) 0.03471(19) Uani 1 1 d . . .
O1 O 0.92735(15) 0.4035(2) 1.43291(15) 0.0254(4) Uani 1 1 d . . .
O2 O 0.56691(14) 0.2103(3) 1.00067(16) 0.0303(5) Uani 1 1 d . . .
O3 O 0.9480(2) 0.8500(3) 1.1925(2) 0.0493(6) Uani 1 1 d . . .
O4 O 1.01786(19) 0.8340(3) 1.06287(17) 0.0401(6) Uani 1 1 d . . .
N1 N 1.02946(18) 0.1835(3) 1.41616(18) 0.0242(5) Uani 1 1 d . . .
N2 N 0.98918(19) 0.7746(3) 1.1355(2) 0.0272(6) Uani 1 1 d . . .
C1 C 0.8546(2) 0.2092(3) 1.1139(2) 0.0193(6) Uani 1 1 d . . .
H1A H 0.9139 0.1515 1.1037 0.023 Uiso 1 1 calc R . .
C2 C 0.7531(2) 0.1778(3) 1.0495(2) 0.0212(6) Uani 1 1 d . . .
C3 C 0.6639(2) 0.2575(3) 1.0636(2) 0.0224(6) Uani 1 1 d . . .
C4 C 0.6798(2) 0.3776(4) 1.1397(2) 0.0247(6) Uani 1 1 d . . .
H4A H 0.6207 0.4379 1.1481 0.030 Uiso 1 1 calc R . .
C5 C 0.7818(2) 0.4109(4) 1.2041(2) 0.0246(6) Uani 1 1 d . . .
H5A H 0.7914 0.4937 1.2563 0.030 Uiso 1 1 calc R . .
C6 C 0.8700(2) 0.3251(3) 1.1935(2) 0.0195(6) Uani 1 1 d . . .
C7 C 0.9810(2) 0.3602(3) 1.26872(19) 0.0181(6) Uani 1 1 d . . .
C8 C 1.06572(19) 0.2414(3) 1.2589(2) 0.0172(5) Uani 1 1 d . . .
C9 C 1.1173(2) 0.2189(3) 1.1810(2) 0.0201(6) Uani 1 1 d . . .
H9A H 1.1035 0.2883 1.1209 0.024 Uiso 1 1 calc R . .
C10 C 1.1895(2) 0.0922(3) 1.1938(2) 0.0230(6) Uani 1 1 d . . .
C11 C 1.2116(2) -0.0115(3) 1.2790(2) 0.0261(7) Uani 1 1 d . . .
H11A H 1.2620 -0.0967 1.2848 0.031 Uiso 1 1 calc R . .
C12 C 1.1592(2) 0.0095(4) 1.3571(2) 0.0258(6) Uani 1 1 d . . .
H12A H 1.1722 -0.0613 1.4165 0.031 Uiso 1 1 calc R . .
C13 C 1.0882(2) 0.1364(3) 1.3450(2) 0.0208(6) Uani 1 1 d . . .
C14 C 0.9743(2) 0.3235(3) 1.3831(2) 0.0197(6) Uani 1 1 d . . .
C15 C 1.0061(2) 0.5955(3) 1.1516(2) 0.0240(6) Uani 1 1 d . . .
H15A H 1.0736 0.5646 1.1364 0.029 Uiso 1 1 calc R . .
H15B H 0.9472 0.5368 1.1010 0.029 Uiso 1 1 calc R . .
C16 C 1.01093(19) 0.5439(4) 1.26469(19) 0.0199(5) Uani 1 1 d . . .
H16A H 0.9567 0.6092 1.2875 0.024 Uiso 1 1 calc R . .
C17 C 1.1156(2) 0.5767(3) 1.3397(2) 0.0223(6) Uani 1 1 d . . .
C18 C 1.2010(2) 0.5992(3) 1.4001(2) 0.0259(6) Uani 1 1 d . . .
C19 C 1.3053(2) 0.6254(4) 1.4726(2) 0.0239(6) Uani 1 1 d . . .
C20 C 1.3187(2) 0.7220(4) 1.5629(2) 0.0275(6) Uani 1 1 d . . .
H20A H 1.2589 0.7736 1.5765 0.033 Uiso 1 1 calc R . .
C21 C 1.4185(2) 0.7420(4) 1.6319(2) 0.0351(7) Uani 1 1 d . . .
H21A H 1.4274 0.8087 1.6927 0.042 Uiso 1 1 calc R . .
C22 C 1.5061(2) 0.6663(4) 1.6139(3) 0.0374(8) Uani 1 1 d . . .
H22A H 1.5745 0.6785 1.6630 0.045 Uiso 1 1 calc R . .
C23 C 1.4937(2) 0.5739(4) 1.5249(3) 0.0400(9) Uani 1 1 d . . .
H23A H 1.5542 0.5236 1.5119 0.048 Uiso 1 1 calc R . .
C24 C 1.3950(2) 0.5526(4) 1.4542(2) 0.0340(7) Uani 1 1 d . . .
H24A H 1.3877 0.4881 1.3926 0.041 Uiso 1 1 calc R . .
C25 C 0.4747(2) 0.2822(5) 1.0205(3) 0.0389(9) Uani 1 1 d . . .
H25A H 0.4103 0.2383 0.9704 0.058 Uiso 1 1 calc R . .
H25B H 0.4769 0.4003 1.0115 0.058 Uiso 1 1 calc R . .
H25C H 0.4737 0.2573 1.0931 0.058 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C01 Cl01 1.739(3) . ?
C01 Cl03 1.756(3) . ?
C01 Cl02 1.758(3) . ?
C01 H01A 1.0000 . ?
Br1 C2 1.892(3) . ?
Cl1 C10 1.757(3) . ?
O1 C14 1.210(3) . ?
O2 C3 1.361(3) . ?
O2 C25 1.430(4) . ?
O3 N2 1.209(4) . ?
O4 N2 1.222(3) . ?
N1 C14 1.363(4) . ?
N1 C13 1.420(3) . ?
N2 C15 1.496(4) . ?
C1 C2 1.382(3) . ?
C1 C6 1.388(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.393(4) . ?
C3 C4 1.379(4) . ?
C4 C5 1.390(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.536(4) . ?
C7 C8 1.508(4) . ?
C7 C14 1.561(4) . ?
C7 C16 1.566(4) . ?
C8 C9 1.388(4) . ?
C8 C13 1.388(4) . ?
C9 C10 1.384(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.373(4) . ?
C11 C12 1.395(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.376(4) . ?
C12 H12A 0.9500 . ?
C15 C16 1.531(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.469(4) . ?
C16 H16A 1.0000 . ?
C17 C18 1.188(4) . ?
C18 C19 1.441(4) . ?
C19 C24 1.396(4) . ?
C19 C20 1.398(4) . ?
C20 C21 1.372(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.380(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.366(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.372(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
Cl01 C01 Cl03 110.33(19) . . ?
Cl01 C01 Cl02 111.37(18) . . ?
Cl03 C01 Cl02 109.6(2) . . ?
Cl01 C01 H01A 108.5 . . ?
Cl03 C01 H01A 108.5 . . ?
Cl02 C01 H01A 108.5 . . ?
C3 O2 C25 117.3(2) . . ?
C14 N1 C13 110.9(2) . . ?
O3 N2 O4 124.6(3) . . ?
O3 N2 C15 119.5(3) . . ?
O4 N2 C15 116.0(3) . . ?
C2 C1 C6 120.1(2) . . ?
C2 C1 H1A 120.0 . . ?
C6 C1 H1A 120.0 . . ?
C1 C2 C3 121.6(3) . . ?
C1 C2 Br1 119.07(19) . . ?
C3 C2 Br1 119.3(2) . . ?
O2 C3 C4 124.7(2) . . ?
O2 C3 C2 117.1(2) . . ?
C4 C3 C2 118.2(2) . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C1 C6 C5 118.4(2) . . ?
C1 C6 C7 121.6(2) . . ?
C5 C6 C7 120.0(2) . . ?
C8 C7 C6 114.0(2) . . ?
C8 C7 C14 101.5(2) . . ?
C6 C7 C14 106.6(2) . . ?
C8 C7 C16 115.2(2) . . ?
C6 C7 C16 111.0(2) . . ?
C14 C7 C16 107.6(2) . . ?
C9 C8 C13 119.0(2) . . ?
C9 C8 C7 132.0(2) . . ?
C13 C8 C7 109.0(2) . . ?
C10 C9 C8 117.8(3) . . ?
C10 C9 H9A 121.1 . . ?
C8 C9 H9A 121.1 . . ?
C11 C10 C9 123.1(2) . . ?
C11 C10 Cl1 118.6(2) . . ?
C9 C10 Cl1 118.3(2) . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 H12A 121.2 . . ?
C11 C12 H12A 121.2 . . ?
C12 C13 C8 123.2(2) . . ?
C12 C13 N1 127.1(3) . . ?
C8 C13 N1 109.7(2) . . ?
O1 C14 N1 126.2(3) . . ?
O1 C14 C7 126.2(2) . . ?
N1 C14 C7 107.6(2) . . ?
N2 C15 C16 112.0(2) . . ?
N2 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 112.2(2) . . ?
C17 C16 C7 110.4(2) . . ?
C15 C16 C7 111.0(2) . . ?
C17 C16 H16A 107.7 . . ?
C15 C16 H16A 107.7 . . ?
C7 C16 H16A 107.7 . . ?
C18 C17 C16 178.3(3) . . ?
C17 C18 C19 179.3(3) . . ?
C24 C19 C20 118.6(3) . . ?
C24 C19 C18 120.3(3) . . ?
C20 C19 C18 121.1(2) . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C19 120.2(3) . . ?
C23 C24 H24A 119.9 . . ?
C19 C24 H24A 119.9 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C6 C1 C2 C3 -1.4(4) . . . . ?
C6 C1 C2 Br1 179.3(2) . . . . ?
C25 O2 C3 C4 -4.9(4) . . . . ?
C25 O2 C3 C2 175.1(3) . . . . ?
C1 C2 C3 O2 -175.8(2) . . . . ?
Br1 C2 C3 O2 3.5(3) . . . . ?
C1 C2 C3 C4 4.2(4) . . . . ?
Br1 C2 C3 C4 -176.5(2) . . . . ?
O2 C3 C4 C5 176.4(3) . . . . ?
C2 C3 C4 C5 -3.5(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
C2 C1 C6 C7 178.2(2) . . . . ?
C4 C5 C6 C1 2.6(4) . . . . ?
C4 C5 C6 C7 -177.6(3) . . . . ?
C1 C6 C7 C8 -9.0(4) . . . . ?
C5 C6 C7 C8 171.1(2) . . . . ?
C1 C6 C7 C14 -120.1(3) . . . . ?
C5 C6 C7 C14 60.1(3) . . . . ?
C1 C6 C7 C16 123.1(3) . . . . ?
C5 C6 C7 C16 -56.7(3) . . . . ?
C6 C7 C8 C9 72.4(4) . . . . ?
C14 C7 C8 C9 -173.5(3) . . . . ?
C16 C7 C8 C9 -57.6(4) . . . . ?
C6 C7 C8 C13 -104.8(3) . . . . ?
C14 C7 C8 C13 9.3(3) . . . . ?
C16 C7 C8 C13 125.1(2) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
C7 C8 C9 C10 -177.3(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C8 C9 C10 Cl1 179.2(2) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
Cl1 C10 C11 C12 -178.6(2) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
C11 C12 C13 N1 -177.6(3) . . . . ?
C9 C8 C13 C12 -0.4(4) . . . . ?
C7 C8 C13 C12 177.3(3) . . . . ?
C9 C8 C13 N1 178.4(2) . . . . ?
C7 C8 C13 N1 -4.0(3) . . . . ?
C14 N1 C13 C12 174.5(3) . . . . ?
C14 N1 C13 C8 -4.2(3) . . . . ?
C13 N1 C14 O1 -170.7(3) . . . . ?
C13 N1 C14 C7 10.2(3) . . . . ?
C8 C7 C14 O1 169.2(3) . . . . ?
C6 C7 C14 O1 -71.3(3) . . . . ?
C16 C7 C14 O1 47.9(3) . . . . ?
C8 C7 C14 N1 -11.7(3) . . . . ?
C6 C7 C14 N1 107.8(2) . . . . ?
C16 C7 C14 N1 -133.0(2) . . . . ?
O3 N2 C15 C16 -23.6(4) . . . . ?
O4 N2 C15 C16 157.3(2) . . . . ?
N2 C15 C16 C17 -79.6(3) . . . . ?
N2 C15 C16 C7 156.3(2) . . . . ?
C8 C7 C16 C17 -50.5(3) . . . . ?
C6 C7 C16 C17 178.0(2) . . . . ?
C14 C7 C16 C17 61.8(3) . . . . ?
C8 C7 C16 C15 74.5(3) . . . . ?
C6 C7 C16 C15 -57.0(3) . . . . ?
C14 C7 C16 C15 -173.2(2) . . . . ?
C15 C16 C17 C18 -97(10) . . . . ?
C7 C16 C17 C18 27(10) . . . . ?
C16 C17 C18 C19 48(33) . . . . ?
C17 C18 C19 C24 -10(28) . . . . ?
C17 C18 C19 C20 171(100) . . . . ?
C24 C19 C20 C21 -0.7(4) . . . . ?
C18 C19 C20 C21 178.5(3) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C20 C21 C22 C23 1.7(5) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C22 C23 C24 C19 -0.2(5) . . . . ?
C20 C19 C24 C23 1.1(5) . . . . ?
C18 C19 C24 C23 -178.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1024591'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H21 Br Cl2 N2 O5'
_chemical_formula_weight         604.27

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   12.3150(2)
_cell_length_b                   13.9146(3)
_cell_length_c                   15.2049(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2605.49(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_T_max  0.8246
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30314
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4597
_reflns_number_gt                4331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0282P)²+0.7492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4597
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.15234(2) 0.012261(17) 1.816447(17) 0.03123(8) Uani 1 1 d . . .
O1 O 0.37743(13) 0.48288(13) 2.09966(11) 0.0285(4) Uani 1 1 d . . .
O2 O 0.34623(15) 0.36221(12) 2.22484(10) 0.0281(4) Uani 1 1 d . . .
O3 O -0.16442(17) 0.59798(13) 2.01823(15) 0.0452(5) Uani 1 1 d . . .
O4 O -0.20240(15) 0.50461(15) 1.90827(13) 0.0420(5) Uani 1 1 d . . .
O5 O 0.03980(15) 0.54441(12) 1.91421(11) 0.0277(4) Uani 1 1 d . . .
N1 N -0.16267(17) 0.52029(15) 1.98056(15) 0.0313(5) Uani 1 1 d . . .
N2 N 0.08263(17) 0.44018(14) 1.80251(13) 0.0237(5) Uani 1 1 d . . .
H2A H 0.0896 0.4821 1.7595 0.028 Uiso 1 1 calc R . .
C1 C 0.10733(19) 0.30291(16) 2.08622(15) 0.0187(5) Uani 1 1 d . . .
C2 C 0.18189(18) 0.29880(16) 2.15584(15) 0.0202(5) Uani 1 1 d . . .
H2B H 0.1708 0.2537 2.2019 0.024 Uiso 1 1 calc R . .
C3 C 0.27150(19) 0.35925(17) 2.15882(15) 0.0204(5) Uani 1 1 d . . .
C4 C 0.2881(2) 0.42580(17) 2.09031(16) 0.0221(5) Uani 1 1 d . . .
C5 C 0.21571(19) 0.42921(16) 2.02102(16) 0.0196(5) Uani 1 1 d . . .
H5A H 0.2277 0.4734 1.9744 0.024 Uiso 1 1 calc R . .
C6 C 0.12559(18) 0.36903(15) 2.01838(15) 0.0181(5) Uani 1 1 d . . .
C7 C 0.04720(19) 0.37006(16) 1.94065(15) 0.0202(5) Uani 1 1 d . . .
C8 C -0.07038(19) 0.35545(17) 1.97403(16) 0.0219(5) Uani 1 1 d . . .
H8A H -0.1194 0.3454 1.9224 0.026 Uiso 1 1 calc R . .
C9 C -0.07470(19) 0.26801(16) 2.03191(15) 0.0211(5) Uani 1 1 d . . .
H9A H -0.1375 0.2284 2.0302 0.025 Uiso 1 1 calc R . .
C10 C 0.00675(19) 0.24388(16) 2.08581(15) 0.0197(5) Uani 1 1 d . . .
C11 C -0.00515(19) 0.15909(17) 2.14426(15) 0.0212(5) Uani 1 1 d . . .
C12 C -0.1026(2) 0.14252(18) 2.18845(18) 0.0311(6) Uani 1 1 d . . .
H12A H -0.1598 0.1881 2.1844 0.037 Uiso 1 1 calc R . .
C13 C -0.1166(2) 0.0601(2) 2.2383(2) 0.0411(7) Uani 1 1 d . . .
H13A H -0.1832 0.0495 2.2683 0.049 Uiso 1 1 calc R . .
C14 C -0.0343(2) -0.0066(2) 2.24445(19) 0.0396(7) Uani 1 1 d . . .
H14A H -0.0442 -0.0630 2.2787 0.048 Uiso 1 1 calc R . .
C15 C 0.0625(2) 0.00835(19) 2.20107(18) 0.0359(6) Uani 1 1 d . . .
H15A H 0.1190 -0.0379 2.2052 0.043 Uiso 1 1 calc R . .
C16 C 0.0774(2) 0.09058(17) 2.15150(17) 0.0268(6) Uani 1 1 d . . .
H16A H 0.1445 0.1006 2.1220 0.032 Uiso 1 1 calc R . .
C17 C 0.07894(18) 0.29490(17) 1.87236(15) 0.0203(5) Uani 1 1 d . . .
C18 C 0.0946(2) 0.19735(17) 1.87971(16) 0.0226(5) Uani 1 1 d . . .
H18A H 0.0826 0.1651 1.9339 0.027 Uiso 1 1 calc R . .
C19 C 0.12847(19) 0.14733(17) 1.80548(17) 0.0249(5) Uani 1 1 d . . .
C20 C 0.1466(2) 0.19178(18) 1.72591(16) 0.0294(6) Uani 1 1 d . . .
H20A H 0.1693 0.1554 1.6763 0.035 Uiso 1 1 calc R . .
C21 C 0.1313(2) 0.29069(19) 1.71885(16) 0.0289(6) Uani 1 1 d . . .
H21A H 0.1433 0.3229 1.6646 0.035 Uiso 1 1 calc R . .
C22 C 0.0982(2) 0.34073(17) 1.79263(15) 0.0222(5) Uani 1 1 d . . .
C23 C 0.05555(19) 0.46395(17) 1.88624(16) 0.0224(5) Uani 1 1 d . . .
C24 C 0.4072(2) 0.54170(19) 2.02554(18) 0.0317(6) Uani 1 1 d . . .
H24A H 0.4720 0.5793 2.0402 0.048 Uiso 1 1 calc R . .
H24B H 0.3472 0.5853 2.0113 0.048 Uiso 1 1 calc R . .
H24C H 0.4226 0.5005 1.9748 0.048 Uiso 1 1 calc R . .
C25 C 0.3370(3) 0.2909(2) 2.29238(17) 0.0378(7) Uani 1 1 d . . .
H25A H 0.3949 0.3001 2.3357 0.057 Uiso 1 1 calc R . .
H25B H 0.3435 0.2268 2.2662 0.057 Uiso 1 1 calc R . .
H25C H 0.2662 0.2969 2.3214 0.057 Uiso 1 1 calc R . .
C26 C -0.1152(2) 0.43809(17) 2.03028(18) 0.0265(6) Uani 1 1 d . . .
H26A H -0.1718 0.4118 2.0698 0.032 Uiso 1 1 calc R . .
H26B H -0.0557 0.4628 2.0678 0.032 Uiso 1 1 calc R . .
Cl2 Cl -0.16542(8) 0.25781(7) 1.46893(6) 0.0641(3) Uani 1 1 d . . .
Cl1 Cl 0.03490(9) 0.27389(7) 1.37137(6) 0.0665(3) Uani 1 1 d . . .
C01 C -0.0455(3) 0.1981(2) 1.4359(2) 0.0596(10) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C19 1.910(2) . ?
O1 C4 1.365(3) . ?
O1 C24 1.440(3) . ?
O2 C3 1.362(3) . ?
O2 C25 1.433(3) . ?
O3 N1 1.224(3) . ?
O4 N1 1.223(3) . ?
O5 C23 1.213(3) . ?
N1 C26 1.490(3) . ?
N2 C23 1.357(3) . ?
N2 C22 1.405(3) . ?
N2 H2A 0.8800 . ?
C1 C6 1.401(3) . ?
C1 C2 1.402(3) . ?
C1 C10 1.486(3) . ?
C2 C3 1.388(3) . ?
C2 H2B 0.9500 . ?
C3 C4 1.409(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.391(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.526(3) . ?
C7 C17 1.525(3) . ?
C7 C8 1.548(3) . ?
C7 C23 1.550(3) . ?
C8 C9 1.503(3) . ?
C8 C26 1.536(3) . ?
C8 H8A 1.0000 . ?
C9 C10 1.338(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.484(3) . ?
C11 C12 1.395(4) . ?
C11 C16 1.398(3) . ?
C12 C13 1.386(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.376(3) . ?
C17 C22 1.390(3) . ?
C18 C19 1.390(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(4) . ?
C20 C21 1.393(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Cl2 C01 1.768(3) . ?
Cl1 C01 1.748(3) . ?

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
C4 O1 C24 117.03(18) . . ?
C3 O2 C25 117.0(2) . . ?
O4 N1 O3 124.8(2) . . ?
O4 N1 C26 118.4(2) . . ?
O3 N1 C26 116.6(2) . . ?
C23 N2 C22 111.96(19) . . ?
C23 N2 H2A 124.0 . . ?
C22 N2 H2A 124.0 . . ?
C6 C1 C2 118.5(2) . . ?
C6 C1 C10 119.6(2) . . ?
C2 C1 C10 121.8(2) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2B 119.3 . . ?
C1 C2 H2B 119.3 . . ?
O2 C3 C2 125.4(2) . . ?
O2 C3 C4 115.3(2) . . ?
C2 C3 C4 119.3(2) . . ?
O1 C4 C5 125.4(2) . . ?
O1 C4 C3 115.0(2) . . ?
C5 C4 C3 119.6(2) . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C7 121.4(2) . . ?
C1 C6 C7 118.4(2) . . ?
C17 C7 C6 111.03(18) . . ?
C17 C7 C8 111.90(19) . . ?
C6 C7 C8 109.68(18) . . ?
C17 C7 C23 101.40(19) . . ?
C6 C7 C23 112.29(19) . . ?
C8 C7 C23 110.35(19) . . ?
C9 C8 C26 105.50(19) . . ?
C9 C8 C7 109.36(19) . . ?
C26 C8 C7 114.87(19) . . ?
C9 C8 H8A 109.0 . . ?
C26 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C10 C9 C8 122.4(2) . . ?
C10 C9 H9A 118.8 . . ?
C8 C9 H9A 118.8 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 C1 119.3(2) . . ?
C11 C10 C1 121.3(2) . . ?
C12 C11 C16 118.4(2) . . ?
C12 C11 C10 120.3(2) . . ?
C16 C11 C10 121.2(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 120.7(2) . . ?
C15 C16 H16A 119.7 . . ?
C11 C16 H16A 119.7 . . ?
C18 C17 C22 120.0(2) . . ?
C18 C17 C7 131.1(2) . . ?
C22 C17 C7 108.8(2) . . ?
C17 C18 C19 118.0(2) . . ?
C17 C18 H18A 121.0 . . ?
C19 C18 H18A 121.0 . . ?
C20 C19 C18 122.5(2) . . ?
C20 C19 Br1 119.60(18) . . ?
C18 C19 Br1 117.91(19) . . ?
C19 C20 C21 119.3(2) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 118.4(2) . . ?
C22 C21 H21A 120.8 . . ?
C20 C21 H21A 120.8 . . ?
C21 C22 C17 121.8(2) . . ?
C21 C22 N2 128.6(2) . . ?
C17 C22 N2 109.6(2) . . ?
O5 C23 N2 126.4(2) . . ?
O5 C23 C7 125.5(2) . . ?
N2 C23 C7 108.2(2) . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C8 115.7(2) . . ?
N1 C26 H26A 108.4 . . ?
C8 C26 H26A 108.4 . . ?
N1 C26 H26B 108.4 . . ?
C8 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
Cl1 C01 Cl2 110.42(18) . . ?

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
C6 C1 C2 C3 0.7(3) . . . . ?
C10 C1 C2 C3 -175.2(2) . . . . ?
C25 O2 C3 C2 6.2(3) . . . . ?
C25 O2 C3 C4 -175.4(2) . . . . ?
C1 C2 C3 O2 178.0(2) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C24 O1 C4 C5 -9.4(3) . . . . ?
C24 O1 C4 C3 170.9(2) . . . . ?
O2 C3 C4 O1 0.7(3) . . . . ?
C2 C3 C4 O1 179.2(2) . . . . ?
O2 C3 C4 C5 -179.1(2) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
O1 C4 C5 C6 -178.7(2) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C7 -178.0(2) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C10 C1 C6 C5 175.7(2) . . . . ?
C2 C1 C6 C7 177.2(2) . . . . ?
C10 C1 C6 C7 -6.8(3) . . . . ?
C5 C6 C7 C17 92.9(2) . . . . ?
C1 C6 C7 C17 -84.5(2) . . . . ?
C5 C6 C7 C8 -142.9(2) . . . . ?
C1 C6 C7 C8 39.7(3) . . . . ?
C5 C6 C7 C23 -19.8(3) . . . . ?
C1 C6 C7 C23 162.7(2) . . . . ?
C17 C7 C8 C9 72.0(2) . . . . ?
C6 C7 C8 C9 -51.7(2) . . . . ?
C23 C7 C8 C9 -175.93(19) . . . . ?
C17 C7 C8 C26 -169.7(2) . . . . ?
C6 C7 C8 C26 66.7(2) . . . . ?
C23 C7 C8 C26 -57.6(3) . . . . ?
C26 C8 C9 C10 -88.1(3) . . . . ?
C7 C8 C9 C10 36.0(3) . . . . ?
C8 C9 C10 C11 177.1(2) . . . . ?
C8 C9 C10 C1 -2.6(3) . . . . ?
C6 C1 C10 C9 -13.8(3) . . . . ?
C2 C1 C10 C9 162.1(2) . . . . ?
C6 C1 C10 C11 166.5(2) . . . . ?
C2 C1 C10 C11 -17.6(3) . . . . ?
C9 C10 C11 C12 -42.2(3) . . . . ?
C1 C10 C11 C12 137.6(2) . . . . ?
C9 C10 C11 C16 133.2(3) . . . . ?
C1 C10 C11 C16 -47.1(3) . . . . ?
C16 C11 C12 C13 0.1(4) . . . . ?
C10 C11 C12 C13 175.6(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
C10 C11 C16 C15 -175.3(2) . . . . ?
C6 C7 C17 C18 55.7(3) . . . . ?
C8 C7 C17 C18 -67.3(3) . . . . ?
C23 C7 C17 C18 175.1(2) . . . . ?
C6 C7 C17 C22 -121.1(2) . . . . ?
C8 C7 C17 C22 116.0(2) . . . . ?
C23 C7 C17 C22 -1.6(2) . . . . ?
C22 C17 C18 C19 -0.8(3) . . . . ?
C7 C17 C18 C19 -177.2(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C17 C18 C19 Br1 179.02(18) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
Br1 C19 C20 C21 -178.6(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C17 -0.7(4) . . . . ?
C20 C21 C22 N2 176.7(2) . . . . ?
C18 C17 C22 C21 1.2(4) . . . . ?
C7 C17 C22 C21 178.3(2) . . . . ?
C18 C17 C22 N2 -176.7(2) . . . . ?
C7 C17 C22 N2 0.4(3) . . . . ?
C23 N2 C22 C21 -176.5(3) . . . . ?
C23 N2 C22 C17 1.2(3) . . . . ?
C22 N2 C23 O5 178.2(2) . . . . ?
C22 N2 C23 C7 -2.2(3) . . . . ?
C17 C7 C23 O5 -178.1(2) . . . . ?
C6 C7 C23 O5 -59.6(3) . . . . ?
C8 C7 C23 O5 63.1(3) . . . . ?
C17 C7 C23 N2 2.3(2) . . . . ?
C6 C7 C23 N2 120.8(2) . . . . ?
C8 C7 C23 N2 -116.5(2) . . . . ?
O4 N1 C26 C8 28.5(3) . . . . ?
O3 N1 C26 C8 -155.7(2) . . . . ?
C9 C8 C26 N1 -155.3(2) . . . . ?
C7 C8 C26 N1 84.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.047
