# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_yw
_database_code_depnum_ccdc_archive 'CCDC 1554166'
_audit_update_record             
;
2017-06-05 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H33 Br N O4'
_chemical_formula_sum            'C30 H33 Br N O4'
_chemical_formula_weight         551.48

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   14.1916(9)
_cell_length_b                   5.8015(3)
_cell_length_c                   16.4573(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.438(5)
_cell_angle_gamma                90.00
_cell_volume                     1352.53(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3228
_cell_measurement_theta_min      3.990
_cell_measurement_theta_max      73.6730

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             574
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6768
_exptl_absorpt_correction_T_max  0.7655
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41o (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8782
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         61.16
_reflns_number_total             3917
_reflns_number_gt                2691
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.2296P)²+3.1817P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0025(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration unk
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_number_reflns         3917
_refine_ls_number_parameters     326
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.3480
_refine_ls_wR_factor_gt          0.2551
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_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
N1 N 0.7134(9) 0.394(4) 0.5298(6) 0.097(4) Uani 1 1 d . . .
H1A H 0.7424 0.5225 0.5449 0.117 Uiso 1 1 calc R . .
Br1 Br 0.10972(13) 0.9009(4) -0.17792(8) 0.1057(8) Uani 1 1 d . . .
O1 O 0.1633(6) 0.2839(16) 0.2427(6) 0.081(2) Uani 1 1 d . . .
O2 O 0.2349(5) 0.6152(13) 0.2187(5) 0.0624(19) Uani 1 1 d . . .
O3 O 0.7191(10) 0.002(2) 0.5309(6) 0.114(4) Uani 1 1 d . . .
O4 O 1.1419(8) 0.189(2) 0.6458(7) 0.105(3) Uani 1 1 d . . .
C1 C 0.2336(9) 0.396(2) 0.2449(6) 0.065(3) Uani 1 1 d . . .
C2 C 0.3279(9) 0.311(2) 0.2768(7) 0.067(3) Uani 1 1 d . . .
H2A H 0.3343 0.2142 0.3234 0.081 Uiso 1 1 calc R . .
C3 C 0.4150(8) 0.387(2) 0.2309(5) 0.060(3) Uani 1 1 d . . .
H3A H 0.4184 0.5590 0.2357 0.072 Uiso 1 1 calc R . .
C4 C 0.5068(9) 0.2952(18) 0.2694(6) 0.060(3) Uani 1 1 d . . .
C5 C 0.5134(10) 0.031(2) 0.2682(9) 0.081(4) Uani 1 1 d . . .
H5A H 0.4615 -0.0344 0.2973 0.121 Uiso 1 1 calc R . .
H5B H 0.5738 -0.0173 0.2947 0.121 Uiso 1 1 calc R . .
H5C H 0.5091 -0.0230 0.2117 0.121 Uiso 1 1 calc R . .
C6 C 0.5893(9) 0.390(3) 0.2217(6) 0.078(3) Uani 1 1 d . . .
H6A H 0.5823 0.3372 0.1651 0.117 Uiso 1 1 calc R . .
H6B H 0.6494 0.3345 0.2468 0.117 Uiso 1 1 calc R . .
H6C H 0.5884 0.5591 0.2229 0.117 Uiso 1 1 calc R . .
C7 C 0.5216(8) 0.382(3) 0.3591(6) 0.069(3) Uani 1 1 d . . .
H7A H 0.5058 0.5486 0.3598 0.083 Uiso 1 1 calc R . .
H7B H 0.4756 0.3018 0.3920 0.083 Uiso 1 1 calc R . .
C8 C 0.6179(9) 0.352(3) 0.4004(7) 0.075(4) Uani 1 1 d . . .
H8A H 0.6630 0.4543 0.3742 0.090 Uiso 1 1 calc R . .
H8B H 0.6388 0.1910 0.3930 0.090 Uiso 1 1 calc R . .
C9 C 0.6201(11) 0.407(4) 0.4914(8) 0.102(4) Uani 1 1 d . . .
H9A H 0.5946 0.5636 0.4989 0.122 Uiso 1 1 calc R . .
H9B H 0.5787 0.2967 0.5183 0.122 Uiso 1 1 calc R . .
C10 C 0.7588(13) 0.188(3) 0.5435(7) 0.096(5) Uani 1 1 d . . .
C11 C 0.8567(11) 0.200(3) 0.5752(7) 0.083(4) Uani 1 1 d . . .
C12 C 0.9144(14) 0.010(3) 0.5610(8) 0.090(5) Uani 1 1 d . . .
H12A H 0.8884 -0.1223 0.5338 0.108 Uiso 1 1 calc R . .
C13 C 1.0065(12) 0.013(3) 0.5858(8) 0.083(4) Uani 1 1 d . . .
H13A H 1.0436 -0.1186 0.5756 0.099 Uiso 1 1 calc R . .
C14 C 1.0504(11) 0.200(3) 0.6257(8) 0.085(4) Uani 1 1 d . . .
C15 C 0.9913(11) 0.388(3) 0.6421(6) 0.085(4) Uani 1 1 d . . .
H15A H 1.0165 0.5175 0.6713 0.102 Uiso 1 1 calc R . .
C16 C 0.8994(11) 0.385(3) 0.6165(6) 0.083(4) Uani 1 1 d . . .
H16A H 0.8619 0.5155 0.6272 0.100 Uiso 1 1 calc R . .
C17 C 1.1891(15) 0.376(5) 0.6841(15) 0.144(8) Uani 1 1 d . . .
H17A H 1.2560 0.3382 0.6944 0.216 Uiso 1 1 calc R . .
H17B H 1.1611 0.4095 0.7358 0.216 Uiso 1 1 calc R . .
H17C H 1.1831 0.5121 0.6487 0.216 Uiso 1 1 calc R . .
C18 C 0.3975(7) 0.3342(18) 0.1398(6) 0.055(3) Uani 1 1 d . . .
C19 C 0.3560(8) 0.1315(18) 0.1112(7) 0.060(3) Uani 1 1 d . . .
H19A H 0.3379 0.0179 0.1488 0.072 Uiso 1 1 calc R . .
C20 C 0.3405(8) 0.092(2) 0.0281(8) 0.067(3) Uani 1 1 d . . .
H20A H 0.3123 -0.0475 0.0089 0.080 Uiso 1 1 calc R . .
C21 C 0.3666(10) 0.258(2) -0.0260(7) 0.073(3) Uani 1 1 d . . .
H21A H 0.3566 0.2325 -0.0829 0.088 Uiso 1 1 calc R . .
C22 C 0.4063(9) 0.458(2) 0.0015(7) 0.069(3) Uani 1 1 d . . .
H22A H 0.4241 0.5713 -0.0362 0.083 Uiso 1 1 calc R . .
C23 C 0.4209(9) 0.4978(19) 0.0838(7) 0.061(3) Uani 1 1 d . . .
H23A H 0.4476 0.6401 0.1022 0.074 Uiso 1 1 calc R . .
C24 C 0.1467(8) 0.717(2) 0.1918(8) 0.068(3) Uani 1 1 d . . .
H24A H 0.1397 0.8669 0.2198 0.082 Uiso 1 1 calc R . .
H24B H 0.0945 0.6157 0.2068 0.082 Uiso 1 1 calc R . .
C25 C 0.1395(8) 0.7560(18) 0.1006(7) 0.062(3) Uani 1 1 d . . .
C26 C 0.1699(9) 0.5979(19) 0.0462(8) 0.066(3) Uani 1 1 d . . .
H26A H 0.2000 0.4612 0.0662 0.080 Uiso 1 1 calc R . .
C27 C 0.1581(9) 0.631(2) -0.0363(8) 0.070(3) Uani 1 1 d . . .
H27A H 0.1755 0.5156 -0.0737 0.084 Uiso 1 1 calc R . .
C28 C 0.1197(9) 0.840(2) -0.0631(7) 0.074(4) Uani 1 1 d . . .
C29 C 0.0875(9) 1.001(2) -0.0109(8) 0.070(3) Uani 1 1 d . . .
H29A H 0.0582 1.1387 -0.0311 0.084 Uiso 1 1 calc R . .
C30 C 0.0981(9) 0.9615(19) 0.0704(8) 0.067(3) Uani 1 1 d . . .
H30A H 0.0774 1.0738 0.1073 0.080 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
N1 C10 1.37(3) . ?
N1 C9 1.434(18) . ?
N1 H1A 0.8800 . ?
Br1 C28 1.919(12) . ?
O1 C1 1.191(15) . ?
O2 C1 1.341(16) . ?
O2 C24 1.431(14) . ?
O3 C10 1.23(2) . ?
O4 C14 1.322(18) . ?
O4 C17 1.41(3) . ?
C1 C2 1.492(17) . ?
C2 C3 1.551(16) . ?
C2 H2A 0.9500 . ?
C3 C4 1.513(16) . ?
C3 C18 1.536(12) . ?
C3 H3A 1.0000 . ?
C4 C5 1.534(17) . ?
C4 C6 1.550(18) . ?
C4 C7 1.561(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.501(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.530(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.46(2) . ?
C11 C16 1.39(2) . ?
C11 C12 1.40(2) . ?
C12 C13 1.34(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.40(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.41(2) . ?
C15 C16 1.35(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.378(15) . ?
C18 C19 1.385(15) . ?
C19 C20 1.392(17) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(19) . ?
C20 H20A 0.9500 . ?
C21 C22 1.355(18) . ?
C21 H21A 0.9500 . ?
C22 C23 1.377(16) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.514(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.369(17) . ?
C25 C30 1.407(16) . ?
C26 C27 1.372(18) . ?
C26 H26A 0.9500 . ?
C27 C28 1.393(18) . ?
C27 H27A 0.9500 . ?
C28 C29 1.367(18) . ?
C29 C30 1.356(18) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C9 122.0(18) . . ?
C10 N1 H1A 119.0 . . ?
C9 N1 H1A 119.0 . . ?
C1 O2 C24 117.6(9) . . ?
C14 O4 C17 120.4(15) . . ?
O1 C1 O2 122.5(11) . . ?
O1 C1 C2 124.1(12) . . ?
O2 C1 C2 113.4(11) . . ?
C1 C2 C3 117.2(9) . . ?
C1 C2 H2A 121.4 . . ?
C3 C2 H2A 121.4 . . ?
C4 C3 C18 115.0(9) . . ?
C4 C3 C2 112.8(9) . . ?
C18 C3 C2 109.4(8) . . ?
C4 C3 H3A 106.4 . . ?
C18 C3 H3A 106.4 . . ?
C2 C3 H3A 106.4 . . ?
C3 C4 C5 113.5(10) . . ?
C3 C4 C6 108.7(9) . . ?
C5 C4 C6 107.4(12) . . ?
C3 C4 C7 110.2(9) . . ?
C5 C4 C7 109.3(10) . . ?
C6 C4 C7 107.5(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C4 117.2(10) . . ?
C8 C7 H7A 108.0 . . ?
C4 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C4 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 C9 112.6(11) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C8 112.6(12) . . ?
N1 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
O3 C10 N1 122.2(17) . . ?
O3 C10 C11 121.1(17) . . ?
N1 C10 C11 116.6(16) . . ?
C16 C11 C12 116.6(14) . . ?
C16 C11 C10 126.1(16) . . ?
C12 C11 C10 117.3(14) . . ?
C13 C12 C11 120.2(13) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 123.6(15) . . ?
C12 C13 H13A 118.2 . . ?
C14 C13 H13A 118.2 . . ?
O4 C14 C13 118.8(16) . . ?
O4 C14 C15 125.4(15) . . ?
C13 C14 C15 115.9(14) . . ?
C16 C15 C14 120.4(15) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C11 123.3(16) . . ?
C15 C16 H16A 118.3 . . ?
C11 C16 H16A 118.3 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.2(9) . . ?
C23 C18 C3 118.9(9) . . ?
C19 C18 C3 122.8(10) . . ?
C18 C19 C20 120.8(11) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C21 C20 C19 119.3(10) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C22 C21 C20 120.2(10) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 120.6(12) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C18 120.9(11) . . ?
C22 C23 H23A 119.5 . . ?
C18 C23 H23A 119.5 . . ?
O2 C24 C25 111.9(10) . . ?
O2 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
O2 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C30 118.5(11) . . ?
C26 C25 C24 122.9(11) . . ?
C30 C25 C24 118.5(11) . . ?
C25 C26 C27 122.0(11) . . ?
C25 C26 H26A 119.0 . . ?
C27 C26 H26A 119.0 . . ?
C26 C27 C28 117.2(11) . . ?
C26 C27 H27A 121.4 . . ?
C28 C27 H27A 121.4 . . ?
C29 C28 C27 122.5(12) . . ?
C29 C28 Br1 119.1(9) . . ?
C27 C28 Br1 118.4(10) . . ?
C30 C29 C28 118.8(11) . . ?
C30 C29 H29A 120.6 . . ?
C28 C29 H29A 120.6 . . ?
C29 C30 C25 120.8(12) . . ?
C29 C30 H30A 119.6 . . ?
C25 C30 H30A 119.6 . . ?

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
C24 O2 C1 O1 3.6(15) . . . . ?
C24 O2 C1 C2 -176.1(9) . . . . ?
O1 C1 C2 C3 141.4(12) . . . . ?
O2 C1 C2 C3 -38.9(13) . . . . ?
C1 C2 C3 C4 178.8(10) . . . . ?
C1 C2 C3 C18 -51.8(14) . . . . ?
C18 C3 C4 C5 -63.1(14) . . . . ?
C2 C3 C4 C5 63.2(13) . . . . ?
C18 C3 C4 C6 56.3(13) . . . . ?
C2 C3 C4 C6 -177.3(10) . . . . ?
C18 C3 C4 C7 173.9(9) . . . . ?
C2 C3 C4 C7 -59.8(13) . . . . ?
C3 C4 C7 C8 -166.8(11) . . . . ?
C5 C4 C7 C8 67.8(16) . . . . ?
C6 C4 C7 C8 -48.5(15) . . . . ?
C4 C7 C8 C9 -170.7(14) . . . . ?
C10 N1 C9 C8 -72(2) . . . . ?
C7 C8 C9 N1 -175.7(17) . . . . ?
C9 N1 C10 O3 -7(2) . . . . ?
C9 N1 C10 C11 173.9(11) . . . . ?
O3 C10 C11 C16 -157.2(14) . . . . ?
N1 C10 C11 C16 21.9(18) . . . . ?
O3 C10 C11 C12 24.7(19) . . . . ?
N1 C10 C11 C12 -156.3(12) . . . . ?
C16 C11 C12 C13 -1.0(19) . . . . ?
C10 C11 C12 C13 177.3(12) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C17 O4 C14 C13 178.3(16) . . . . ?
C17 O4 C14 C15 -2(2) . . . . ?
C12 C13 C14 O4 -178.4(13) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
O4 C14 C15 C16 177.8(13) . . . . ?
C13 C14 C15 C16 -2.8(18) . . . . ?
C14 C15 C16 C11 1.6(19) . . . . ?
C12 C11 C16 C15 0.4(18) . . . . ?
C10 C11 C16 C15 -177.8(12) . . . . ?
C4 C3 C18 C23 -96.0(13) . . . . ?
C2 C3 C18 C23 136.0(11) . . . . ?
C4 C3 C18 C19 86.3(13) . . . . ?
C2 C3 C18 C19 -41.8(15) . . . . ?
C23 C18 C19 C20 1.4(16) . . . . ?
C3 C18 C19 C20 179.2(11) . . . . ?
C18 C19 C20 C21 -0.3(17) . . . . ?
C19 C20 C21 C22 -0.4(19) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 C18 1.4(19) . . . . ?
C19 C18 C23 C22 -2.0(17) . . . . ?
C3 C18 C23 C22 -179.8(11) . . . . ?
C1 O2 C24 C25 -110.2(10) . . . . ?
O2 C24 C25 C26 41.6(15) . . . . ?
O2 C24 C25 C30 -139.7(11) . . . . ?
C30 C25 C26 C27 -2.3(18) . . . . ?
C24 C25 C26 C27 176.4(11) . . . . ?
C25 C26 C27 C28 4.4(19) . . . . ?
C26 C27 C28 C29 -5(2) . . . . ?
C26 C27 C28 Br1 176.0(10) . . . . ?
C27 C28 C29 C30 3.8(19) . . . . ?
Br1 C28 C29 C30 -177.4(10) . . . . ?
C28 C29 C30 C25 -1.5(18) . . . . ?
C26 C25 C30 C29 0.7(17) . . . . ?
C24 C25 C30 C29 -178.0(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        61.16
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.589
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.088
