# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_fy589
_audit_block_doi                 10.5517/ccdc.csd.cc1pbl2p
_database_code_depnum_ccdc_archive 'CCDC 1559302'
_audit_update_record             
;
2017-06-29 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C17 H21 Br N2 O5'
_chemical_formula_sum            'C17 H21 Br N2 O5'
_chemical_formula_weight         413.27

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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

_cell_length_a                   27.4912(7)
_cell_length_b                   11.5671(3)
_cell_length_c                   11.9907(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.344(2)
_cell_angle_gamma                90
_cell_volume                     3575.12(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.49

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            21105
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         30.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5484
_reflns_number_gt                4763
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+2.8965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5484
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.052

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
Br1 Br 0.21078(2) 0.18092(2) 0.21719(2) 0.02554(4) Uani 1 1 d . . . . .
O1 O 0.06188(4) 0.63912(9) 0.38591(9) 0.0291(2) Uani 1 1 d . . . . .
O2 O 0.42855(5) 0.26877(11) 0.66667(9) 0.0391(3) Uani 1 1 d . . . . .
O3 O 0.44039(4) 0.21704(9) 0.49865(8) 0.0273(2) Uani 1 1 d . . . . .
O4 O 0.37132(5) 0.41054(11) 0.28846(9) 0.0409(3) Uani 1 1 d . . . . .
O5 O 0.42616(4) 0.48571(11) 0.45700(10) 0.0407(3) Uani 1 1 d . . . . .
N1 N 0.18881(4) 0.38006(9) 0.32004(9) 0.01985(19) Uani 1 1 d . . . . .
N2 N 0.15802(4) 0.54467(9) 0.38903(9) 0.0207(2) Uani 1 1 d . . . . .
C1 C 0.22743(5) 0.31129(10) 0.32155(10) 0.0181(2) Uani 1 1 d . . . . .
C2 C 0.19948(4) 0.47016(10) 0.39545(10) 0.0184(2) Uani 1 1 d . . . . .
C3 C 0.25001(4) 0.49453(10) 0.47587(10) 0.0175(2) Uani 1 1 d . . . . .
C4 C 0.28851(4) 0.41908(10) 0.47274(10) 0.0171(2) Uani 1 1 d . . . . .
C5 C 0.27816(4) 0.32590(10) 0.39400(10) 0.0172(2) Uani 1 1 d . . . . .
C6 C 0.26273(5) 0.59841(11) 0.55615(12) 0.0238(2) Uani 1 1 d . . . . .
H6A H 0.2629 0.5763 0.6352 0.036 Uiso 1 1 calc R U . . .
H6B H 0.2366 0.6585 0.5230 0.036 Uiso 1 1 calc R U . . .
H6C H 0.2970 0.6281 0.5625 0.036 Uiso 1 1 calc R U . . .
C7 C 0.14414(5) 0.55252(11) 0.49680(11) 0.0224(2) Uani 1 1 d . . . . .
H7A H 0.1759 0.5628 0.5674 0.027 Uiso 1 1 calc R U . . .
H7B H 0.1270 0.4801 0.5071 0.027 Uiso 1 1 calc R U . . .
C8 C 0.10814(5) 0.65337(12) 0.48599(13) 0.0269(3) Uani 1 1 d . . . . .
H8A H 0.0994 0.6595 0.5592 0.032 Uiso 1 1 calc R U . . .
H8B H 0.1257 0.7258 0.4773 0.032 Uiso 1 1 calc R U . . .
C9 C 0.07482(5) 0.63291(14) 0.28037(12) 0.0302(3) Uani 1 1 d . . . . .
H9A H 0.0917 0.7060 0.2709 0.036 Uiso 1 1 calc R U . . .
H9B H 0.0426 0.6241 0.2105 0.036 Uiso 1 1 calc R U . . .
C10 C 0.11084(5) 0.53268(13) 0.28432(11) 0.0259(3) Uani 1 1 d . . . . .
H10A H 0.0934 0.4588 0.2884 0.031 Uiso 1 1 calc R U . . .
H10B H 0.1199 0.5321 0.2113 0.031 Uiso 1 1 calc R U . . .
C11 C 0.34533(5) 0.42098(11) 0.54749(11) 0.0217(2) Uani 1 1 d . . . . .
H11A H 0.3512 0.3906 0.6283 0.026 Uiso 1 1 calc R U . . .
H11B H 0.3596 0.5003 0.5540 0.026 Uiso 1 1 calc R U . . .
C12 C 0.37020(4) 0.34098(10) 0.47831(10) 0.0185(2) Uani 1 1 d . . . . .
C13 C 0.32614(5) 0.25834(11) 0.40567(11) 0.0209(2) Uani 1 1 d . . . . .
H13A H 0.3285 0.2414 0.3268 0.025 Uiso 1 1 calc R U . . .
H13B H 0.3272 0.1848 0.4487 0.025 Uiso 1 1 calc R U . . .
C14 C 0.41632(5) 0.27404(11) 0.56108(11) 0.0200(2) Uani 1 1 d . . . . .
C15 C 0.48493(5) 0.14871(13) 0.56676(13) 0.0289(3) Uani 1 1 d . . . . .
H15A H 0.5071 0.1943 0.6341 0.043 Uiso 1 1 calc R U . . .
H15B H 0.5046 0.1266 0.5159 0.043 Uiso 1 1 calc R U . . .
H15C H 0.4732 0.0790 0.5964 0.043 Uiso 1 1 calc R U . . .
C16 C 0.38857(5) 0.41406(12) 0.39433(12) 0.0236(2) Uani 1 1 d . . . . .
C17 C 0.44504(8) 0.56491(19) 0.3883(2) 0.0598(6) Uani 1 1 d . . . . .
H17A H 0.4599 0.5211 0.3379 0.090 Uiso 1 1 calc R U . . .
H17B H 0.4717 0.6149 0.4421 0.090 Uiso 1 1 calc R U . . .
H17C H 0.4163 0.6125 0.3381 0.090 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.9108(11) . ?
O1 C8 1.4225(16) . ?
O1 C9 1.4306(17) . ?
O2 C14 1.1933(16) . ?
O3 C14 1.3331(15) . ?
O3 C15 1.4477(15) . ?
O4 C16 1.1914(16) . ?
O5 C16 1.3341(17) . ?
O5 C17 1.444(2) . ?
N1 C1 1.3217(15) . ?
N1 C2 1.3436(16) . ?
N2 C2 1.4096(15) . ?
N2 C10 1.4648(15) . ?
N2 C7 1.4719(16) . ?
C1 C5 1.3732(16) . ?
C2 C3 1.4168(16) . ?
C3 C4 1.3824(16) . ?
C3 C6 1.5029(17) . ?
C4 C5 1.3955(16) . ?
C4 C11 1.5068(16) . ?
C5 C13 1.4973(16) . ?
C7 C8 1.5060(18) . ?
C9 C10 1.5147(19) . ?
C11 C12 1.5511(17) . ?
C12 C14 1.5222(16) . ?
C12 C16 1.5288(17) . ?
C12 C13 1.5512(17) . ?

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
C8 O1 C9 109.12(10) . . ?
C14 O3 C15 116.16(10) . . ?
C16 O5 C17 115.75(13) . . ?
C1 N1 C2 118.10(10) . . ?
C2 N2 C10 116.56(10) . . ?
C2 N2 C7 116.19(10) . . ?
C10 N2 C7 109.62(10) . . ?
N1 C1 C5 124.67(11) . . ?
N1 C1 Br1 117.23(9) . . ?
C5 C1 Br1 118.08(9) . . ?
N1 C2 N2 117.01(10) . . ?
N1 C2 C3 123.06(10) . . ?
N2 C2 C3 119.89(11) . . ?
C4 C3 C2 115.76(10) . . ?
C4 C3 C6 120.81(10) . . ?
C2 C3 C6 123.36(10) . . ?
C3 C4 C5 121.87(10) . . ?
C3 C4 C11 128.31(11) . . ?
C5 C4 C11 109.82(10) . . ?
C1 C5 C4 116.52(10) . . ?
C1 C5 C13 131.52(11) . . ?
C4 C5 C13 111.97(10) . . ?
N2 C7 C8 109.60(10) . . ?
O1 C8 C7 110.55(11) . . ?
O1 C9 C10 111.83(11) . . ?
N2 C10 C9 109.20(11) . . ?
C4 C11 C12 103.40(9) . . ?
C14 C12 C16 108.65(10) . . ?
C14 C12 C11 112.14(10) . . ?
C16 C12 C11 109.29(10) . . ?
C14 C12 C13 111.31(10) . . ?
C16 C12 C13 110.07(10) . . ?
C11 C12 C13 105.35(9) . . ?
C5 C13 C12 102.79(9) . . ?
O2 C14 O3 123.97(12) . . ?
O2 C14 C12 125.54(11) . . ?
O3 C14 C12 110.43(10) . . ?
O4 C16 O5 124.39(13) . . ?
O4 C16 C12 125.64(13) . . ?
O5 C16 C12 109.95(11) . . ?

####################################################################### 
# 
# 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_paper
_audit_block_doi                 10.5517/ccdc.csd.cc1pbl3q
_database_code_depnum_ccdc_archive 'CCDC 1559303'
_audit_update_record             
;
2017-06-29 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;

#################### Material relevant to compound 1 #################### data_fy760

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C30 H38 N2 O3'
_chemical_formula_sum            'C30 H38 N2 O3'
_chemical_formula_weight         474.62

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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_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                   7.1178(2)
_cell_length_b                   17.9132(5)
_cell_length_c                   19.8302(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2528.40(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    7252
_cell_measurement_theta_min      4.94
_cell_measurement_theta_max      66.67

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            12297
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.325
_diffrn_reflns_theta_max         66.669
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4468
_reflns_number_gt                4282
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+0.1366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 1774 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.12(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4468
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.049

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
O1 O 0.5864(2) 0.62222(8) 0.71135(8) 0.0391(4) Uani 1 1 d . . . . .
O2 O 0.1287(3) 0.23312(9) 0.92024(10) 0.0530(5) Uani 1 1 d . . . . .
O3 O 0.3591(3) 0.21902(11) 0.29865(10) 0.0587(5) Uani 1 1 d . . . . .
N1 N 0.5977(3) 0.42729(10) 0.86396(8) 0.0330(4) Uani 1 1 d . . . . .
N2 N 0.3209(3) 0.35840(10) 0.86548(9) 0.0380(4) Uani 1 1 d . . . . .
C1 C 0.4535(3) 0.56323(11) 0.69576(11) 0.0322(4) Uani 1 1 d . . . . .
C2 C 0.4925(3) 0.52459(11) 0.62617(9) 0.0274(4) Uani 1 1 d . . . . .
C3 C 0.2932(3) 0.49720(11) 0.60822(10) 0.0295(4) Uani 1 1 d . . . . .
H3 H 0.2606 0.4578 0.6420 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2827(3) 0.46037(11) 0.53928(10) 0.0280(4) Uani 1 1 d . . . . .
H4 H 0.3297 0.4964 0.5047 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4122(3) 0.39134(11) 0.53953(10) 0.0267(4) Uani 1 1 d . . . . .
H5 H 0.3644 0.3576 0.5758 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6139(3) 0.41290(11) 0.55949(10) 0.0290(4) Uani 1 1 d . . . . .
H6A H 0.6902 0.3669 0.5637 0.035 Uiso 1 1 calc R U . . .
H6B H 0.6695 0.4437 0.5231 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6235(3) 0.45652(11) 0.62616(10) 0.0296(4) Uani 1 1 d . . . . .
H7A H 0.5883 0.4230 0.6638 0.035 Uiso 1 1 calc R U . . .
H7B H 0.7542 0.4734 0.6338 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1672(3) 0.56416(12) 0.62368(12) 0.0386(5) Uani 1 1 d . . . . .
H8A H 0.0367 0.5480 0.6329 0.046 Uiso 1 1 calc R U . . .
H8B H 0.1665 0.6000 0.5857 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2568(3) 0.59894(13) 0.68659(13) 0.0427(5) Uani 1 1 d . . . . .
H9A H 0.1778 0.5891 0.7267 0.051 Uiso 1 1 calc R U . . .
H9B H 0.2687 0.6536 0.6809 0.051 Uiso 1 1 calc R U . . .
C10 C 0.7325(3) 0.59373(13) 0.75388(11) 0.0379(5) Uani 1 1 d . . . . .
H10A H 0.7705 0.6313 0.7879 0.045 Uiso 1 1 calc R U . . .
H10B H 0.8439 0.5793 0.7270 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6459(3) 0.52693(11) 0.78692(10) 0.0308(4) Uani 1 1 d . . . . .
C12 C 0.4766(3) 0.51132(11) 0.75510(10) 0.0295(4) Uani 1 1 d . . . . .
C13 C 0.0832(3) 0.43708(13) 0.52044(11) 0.0352(5) Uani 1 1 d . . . . .
H13A H 0.0382 0.3984 0.5522 0.042 Uiso 1 1 calc R U . . .
H13B H -0.0018 0.4807 0.5238 0.042 Uiso 1 1 calc R U . . .
C14 C 0.0791(3) 0.40663(14) 0.44921(12) 0.0418(5) Uani 1 1 d . . . . .
H14A H -0.0417 0.3804 0.4421 0.050 Uiso 1 1 calc R U . . .
H14B H 0.0838 0.4490 0.4172 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2381(3) 0.35350(11) 0.43287(11) 0.0319(4) Uani 1 1 d . . . . .
C16 C 0.3981(3) 0.34794(10) 0.47402(10) 0.0285(4) Uani 1 1 d . . . . .
C17 C 0.5405(3) 0.29942(11) 0.45293(12) 0.0355(5) Uani 1 1 d . . . . .
H17 H 0.6504 0.2946 0.4798 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5258(4) 0.25831(13) 0.39408(13) 0.0442(5) Uani 1 1 d . . . . .
H18 H 0.6260 0.2266 0.3805 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3648(4) 0.26331(12) 0.35481(12) 0.0411(5) Uani 1 1 d . . . . .
C20 C 0.2227(3) 0.31122(12) 0.37429(12) 0.0385(5) Uani 1 1 d . . . . .
H20 H 0.1130 0.3154 0.3473 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7038(3) 0.48362(12) 0.84043(10) 0.0315(4) Uani 1 1 d . . . . .
C22 C 0.4301(3) 0.41365(12) 0.83541(10) 0.0308(4) Uani 1 1 d . . . . .
C23 C 0.3642(3) 0.45438(11) 0.77939(10) 0.0308(4) Uani 1 1 d . . . . .
H23 H 0.2467 0.4431 0.7590 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5670(3) 0.58418(12) 0.57739(11) 0.0366(5) Uani 1 1 d . . . . .
H24A H 0.4826 0.6274 0.5777 0.055 Uiso 1 1 calc R U . . .
H24B H 0.6929 0.5998 0.5916 0.055 Uiso 1 1 calc R U . . .
H24C H 0.5731 0.5634 0.5317 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4053(4) 0.31294(15) 0.91837(13) 0.0492(6) Uani 1 1 d . . . . .
H25A H 0.4842 0.3447 0.9478 0.059 Uiso 1 1 calc R U . . .
H25B H 0.4866 0.2742 0.8979 0.059 Uiso 1 1 calc R U . . .
C26 C 0.2526(4) 0.27631(15) 0.95963(13) 0.0512(6) Uani 1 1 d . . . . .
H26A H 0.3113 0.2439 0.9942 0.061 Uiso 1 1 calc R U . . .
H26B H 0.1800 0.3154 0.9834 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0457(4) 0.27769(16) 0.86942(16) 0.0575(7) Uani 1 1 d . . . . .
H27A H -0.0330 0.3166 0.8909 0.069 Uiso 1 1 calc R U . . .
H27B H -0.0373 0.2461 0.8413 0.069 Uiso 1 1 calc R U . . .
C28 C 0.1903(4) 0.31475(15) 0.82479(13) 0.0528(6) Uani 1 1 d . . . . .
H28A H 0.2603 0.2762 0.7993 0.063 Uiso 1 1 calc R U . . .
H28B H 0.1266 0.3478 0.7920 0.063 Uiso 1 1 calc R U . . .
C29 C 0.8892(3) 0.49750(14) 0.87501(12) 0.0431(5) Uani 1 1 d . . . . .
H29A H 0.8995 0.4652 0.9147 0.065 Uiso 1 1 calc R U . . .
H29B H 0.8964 0.5499 0.8891 0.065 Uiso 1 1 calc R U . . .
H29C H 0.9921 0.4865 0.8437 0.065 Uiso 1 1 calc R U . . .
C30 C 0.1830(5) 0.21070(14) 0.26606(13) 0.0535(7) Uani 1 1 d . . . . .
H30A H 0.0892 0.1937 0.2988 0.080 Uiso 1 1 calc R U . . .
H30B H 0.1943 0.1739 0.2297 0.080 Uiso 1 1 calc R U . . .
H30C H 0.1439 0.2588 0.2471 0.080 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.433(3) . ?
O1 C1 1.451(2) . ?
O2 C26 1.409(4) . ?
O2 C27 1.415(3) . ?
O3 C19 1.368(3) . ?
O3 C30 1.418(4) . ?
N1 C22 1.343(3) . ?
N1 C21 1.344(3) . ?
N2 C22 1.393(3) . ?
N2 C25 1.458(3) . ?
N2 C28 1.458(3) . ?
C1 C12 1.509(3) . ?
C1 C9 1.550(3) . ?
C1 C2 1.569(3) . ?
C2 C7 1.535(3) . ?
C2 C24 1.535(3) . ?
C2 C3 1.543(3) . ?
C3 C4 1.520(3) . ?
C3 C8 1.529(3) . ?
C4 C13 1.527(3) . ?
C4 C5 1.542(3) . ?
C5 C16 1.517(3) . ?
C5 C6 1.538(3) . ?
C6 C7 1.537(3) . ?
C8 C9 1.533(3) . ?
C10 C11 1.497(3) . ?
C11 C21 1.377(3) . ?
C11 C12 1.389(3) . ?
C12 C23 1.383(3) . ?
C13 C14 1.514(3) . ?
C14 C15 1.514(3) . ?
C15 C20 1.391(3) . ?
C15 C16 1.405(3) . ?
C16 C17 1.399(3) . ?
C17 C18 1.384(3) . ?
C18 C19 1.388(4) . ?
C19 C20 1.382(3) . ?
C21 C29 1.508(3) . ?
C22 C23 1.409(3) . ?
C25 C26 1.510(4) . ?
C27 C28 1.511(4) . ?

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 O1 C1 109.81(15) . . ?
C26 O2 C27 110.25(19) . . ?
C19 O3 C30 117.3(2) . . ?
C22 N1 C21 119.30(18) . . ?
C22 N2 C25 118.4(2) . . ?
C22 N2 C28 120.00(19) . . ?
C25 N2 C28 111.19(19) . . ?
O1 C1 C12 102.22(16) . . ?
O1 C1 C9 108.25(16) . . ?
C12 C1 C9 116.38(18) . . ?
O1 C1 C2 113.15(16) . . ?
C12 C1 C2 113.26(15) . . ?
C9 C1 C2 103.82(17) . . ?
C7 C2 C24 110.04(16) . . ?
C7 C2 C3 107.80(15) . . ?
C24 C2 C3 113.16(16) . . ?
C7 C2 C1 117.27(16) . . ?
C24 C2 C1 107.98(16) . . ?
C3 C2 C1 100.39(15) . . ?
C4 C3 C8 119.47(17) . . ?
C4 C3 C2 113.01(16) . . ?
C8 C3 C2 104.12(16) . . ?
C3 C4 C13 112.62(16) . . ?
C3 C4 C5 108.40(15) . . ?
C13 C4 C5 109.74(16) . . ?
C16 C5 C6 114.25(16) . . ?
C16 C5 C4 111.62(16) . . ?
C6 C5 C4 110.94(16) . . ?
C7 C6 C5 112.98(16) . . ?
C2 C7 C6 112.16(16) . . ?
C3 C8 C9 103.75(17) . . ?
C8 C9 C1 107.67(17) . . ?
O1 C10 C11 104.10(16) . . ?
C21 C11 C12 119.74(19) . . ?
C21 C11 C10 131.64(19) . . ?
C12 C11 C10 108.61(18) . . ?
C23 C12 C11 119.5(2) . . ?
C23 C12 C1 131.54(19) . . ?
C11 C12 C1 108.95(18) . . ?
C14 C13 C4 110.15(18) . . ?
C15 C14 C13 114.32(18) . . ?
C20 C15 C16 120.69(19) . . ?
C20 C15 C14 117.53(18) . . ?
C16 C15 C14 121.75(19) . . ?
C17 C16 C15 117.23(19) . . ?
C17 C16 C5 121.77(18) . . ?
C15 C16 C5 120.98(18) . . ?
C18 C17 C16 121.9(2) . . ?
C17 C18 C19 120.1(2) . . ?
O3 C19 C20 124.5(2) . . ?
O3 C19 C18 116.4(2) . . ?
C20 C19 C18 119.2(2) . . ?
C19 C20 C15 120.9(2) . . ?
N1 C21 C11 121.50(19) . . ?
N1 C21 C29 117.23(19) . . ?
C11 C21 C29 121.3(2) . . ?
N1 C22 N2 116.41(19) . . ?
N1 C22 C23 122.26(19) . . ?
N2 C22 C23 121.30(19) . . ?
C12 C23 C22 117.62(19) . . ?
N2 C25 C26 109.6(2) . . ?
O2 C26 C25 112.9(2) . . ?
O2 C27 C28 112.4(2) . . ?
N2 C28 C27 110.2(2) . . ?

