# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_chiba442m
_database_code_depnum_ccdc_archive 'CCDC 1987693'
loop_
_audit_author_name
_audit_author_address
'Yongxing Li'
;Nanyang Technological University 
Singapore
;
_audit_update_record             
;
2020-03-03 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         270.35

_chemical_melting_point          ?

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

_cell_length_a                   7.2298(2)
_cell_length_b                   10.3241(3)
_cell_length_c                   19.9155(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.2503(14)
_cell_angle_gamma                90
_cell_volume                     1486.16(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5485
_cell_measurement_theta_min      2.8180
_cell_measurement_theta_max      33.5071
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576

_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            18475
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_full        33.73
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       31

_refine_special_details          
;
;

_reflns_number_total             5820
_reflns_number_gt                4364
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1328
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         5820
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+0.5499P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.80678(14) 0.41517(9) 0.64654(5) 0.01234(17) Uani d . . . 1 . .
C C2 0.62883(14) 0.38856(10) 0.61768(5) 0.01423(18) Uani d . . . 1 . .
H H2 0.555131 0.458203 0.601078 0.017 Uiso calc U . R 1 . .
C C3 0.56155(15) 0.26443(10) 0.61335(5) 0.01609(19) Uani d . . . 1 . .
H H3 0.442102 0.249406 0.59409 0.019 Uiso calc U . R 1 . .
C C4 0.66805(15) 0.15911(10) 0.63722(5) 0.0165(2) Uani d . . . 1 . .
H H4 0.620181 0.073542 0.634429 0.02 Uiso calc U . R 1 . .
C C5 0.84054(15) 0.18060(10) 0.66439(5) 0.01513(19) Uani d . . . 1 . .
H H5 0.912417 0.109088 0.679815 0.018 Uiso calc U . R 1 . .
C C6 0.91452(14) 0.30768(10) 0.67004(5) 0.01346(18) Uani d . . . 1 . .
C C7 1.09308(14) 0.32863(10) 0.69874(5) 0.01588(19) Uani d . . . 1 . .
H H7 1.163472 0.257198 0.715155 0.019 Uiso calc U . R 1 . .
C C8 1.16474(15) 0.45103(11) 0.70296(5) 0.0169(2) Uani d . . . 1 . .
H H8 1.284874 0.464311 0.721997 0.02 Uiso calc U . R 1 . .
C C9 1.06042(14) 0.55756(10) 0.67907(5) 0.01539(19) Uani d . . . 1 . .
H H9 1.113315 0.641705 0.681483 0.018 Uiso calc U . R 1 . .
C C10 0.88369(14) 0.54336(9) 0.65228(5) 0.01269(18) Uani d . . . 1 . .
C C11 0.77766(14) 0.66114(9) 0.63109(5) 0.01363(18) Uani d . . . 1 . .
C C12 0.87849(15) 0.75591(10) 0.58690(6) 0.0179(2) Uani d . . . 1 . .
H H12A 0.808761 0.838439 0.585913 0.021 Uiso calc U . R 1 . .
H H12B 1.001461 0.773761 0.607717 0.021 Uiso calc U . R 1 . .
C C13 0.90555(16) 0.71213(12) 0.51572(6) 0.0220(2) Uani d . . . 1 . .
H H13 0.988416 0.761222 0.489482 0.026 Uiso calc U . R 1 . .
C C14 0.82483(18) 0.61196(13) 0.48648(6) 0.0247(2) Uani d . . . 1 . .
H H14A 0.740882 0.560025 0.510759 0.03 Uiso calc U . R 1 . .
H H14B 0.850553 0.591635 0.441105 0.03 Uiso calc U . R 1 . .
C C15 0.60784(14) 0.68271(10) 0.65483(5) 0.01413(18) Uani d . . . 1 . .
H H15 0.563674 0.62126 0.686158 0.017 Uiso calc U . R 1 . .
C C16 0.48233(14) 0.79087(9) 0.63779(5) 0.01362(18) Uani d . . . 1 . .
C C17 0.45040(15) 0.83128(10) 0.57135(5) 0.0170(2) Uani d . . . 1 . .
H H17 0.511988 0.788852 0.535896 0.02 Uiso calc U . R 1 . .
C C18 0.32959(15) 0.93279(10) 0.55673(5) 0.0174(2) Uani d . . . 1 . .
H H18 0.309992 0.959541 0.511491 0.021 Uiso calc U . R 1 . .
C C19 0.23749(15) 0.99522(10) 0.60792(6) 0.0172(2) Uani d . . . 1 . .
H H19 0.156301 1.065292 0.597905 0.021 Uiso calc U . R 1 . .
C C20 0.26492(15) 0.95445(10) 0.67406(5) 0.0165(2) Uani d . . . 1 . .
H H20 0.20124 0.996263 0.70921 0.02 Uiso calc U . R 1 . .
C C21 0.38526(14) 0.85267(10) 0.68882(5) 0.01446(18) Uani d . . . 1 . .
H H21 0.401794 0.824768 0.73401 0.017 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.4243(14) ?
C1 C6 . 1.4289(14) ?
C1 C10 . 1.4391(14) ?
C2 C3 . 1.3728(14) ?
C2 H2 . 0.95 ?
C3 C4 . 1.4089(15) ?
C3 H3 . 0.95 ?
C4 C5 . 1.3667(15) ?
C4 H4 . 0.95 ?
C5 C6 . 1.4203(14) ?
C5 H5 . 0.95 ?
C6 C7 . 1.4170(15) ?
C7 C8 . 1.3677(15) ?
C7 H7 . 0.95 ?
C8 C9 . 1.4103(15) ?
C8 H8 . 0.95 ?
C9 C10 . 1.3817(14) ?
C9 H9 . 0.95 ?
C10 C11 . 1.4933(14) ?
C11 C15 . 1.3438(14) ?
C11 C12 . 1.5137(14) ?
C12 C13 . 1.5048(16) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.3169(18) ?
C13 H13 . 0.95 ?
C14 H14A . 0.95 ?
C14 H14B . 0.95 ?
C15 C16 . 1.4737(14) ?
C15 H15 . 0.95 ?
C16 C21 . 1.4013(14) ?
C16 C17 . 1.4017(14) ?
C17 C18 . 1.3910(15) ?
C17 H17 . 0.95 ?
C18 C19 . 1.3884(15) ?
C18 H18 . 0.95 ?
C19 C20 . 1.3928(15) ?
C19 H19 . 0.95 ?
C20 C21 . 1.3915(14) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 117.61(9) ?
C2 C1 C10 . . 123.60(9) ?
C6 C1 C10 . . 118.77(9) ?
C3 C2 C1 . . 121.41(9) ?
C3 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
C2 C3 C4 . . 120.59(10) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C5 C4 C3 . . 119.71(9) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 121.34(9) ?
C4 C5 H5 . . 119.3 ?
C6 C5 H5 . . 119.3 ?
C7 C6 C5 . . 120.74(9) ?
C7 C6 C1 . . 119.93(9) ?
C5 C6 C1 . . 119.33(9) ?
C8 C7 C6 . . 120.43(9) ?
C8 C7 H7 . . 119.8 ?
C6 C7 H7 . . 119.8 ?
C7 C8 C9 . . 120.05(10) ?
C7 C8 H8 . . 120.0 ?
C9 C8 H8 . . 120.0 ?
C10 C9 C8 . . 122.06(10) ?
C10 C9 H9 . . 119.0 ?
C8 C9 H9 . . 119.0 ?
C9 C10 C1 . . 118.73(9) ?
C9 C10 C11 . . 119.17(9) ?
C1 C10 C11 . . 122.09(9) ?
C15 C11 C10 . . 120.19(9) ?
C15 C11 C12 . . 123.55(9) ?
C10 C11 C12 . . 116.09(9) ?
C13 C12 C11 . . 115.32(9) ?
C13 C12 H12A . . 108.4 ?
C11 C12 H12A . . 108.4 ?
C13 C12 H12B . . 108.4 ?
C11 C12 H12B . . 108.4 ?
H12A C12 H12B . . 107.5 ?
C14 C13 C12 . . 125.94(11) ?
C14 C13 H13 . . 117.0 ?
C12 C13 H13 . . 117.0 ?
C13 C14 H14A . . 120.0 ?
C13 C14 H14B . . 120.0 ?
H14A C14 H14B . . 120.0 ?
C11 C15 C16 . . 127.39(9) ?
C11 C15 H15 . . 116.3 ?
C16 C15 H15 . . 116.3 ?
C21 C16 C17 . . 118.31(9) ?
C21 C16 C15 . . 119.58(9) ?
C17 C16 C15 . . 122.06(9) ?
C18 C17 C16 . . 120.77(10) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C19 C18 C17 . . 120.33(10) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C18 C19 C20 . . 119.56(10) ?
C18 C19 H19 . . 120.2 ?
C20 C19 H19 . . 120.2 ?
C21 C20 C19 . . 120.23(10) ?
C21 C20 H20 . . 119.9 ?
C19 C20 H20 . . 119.9 ?
C20 C21 C16 . . 120.75(9) ?
C20 C21 H21 . . 119.6 ?
C16 C21 H21 . . 119.6 ?

####################################################################### 
# 
# 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_chiba446m
_database_code_depnum_ccdc_archive 'CCDC 1987694'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University 
Singapore
;
_audit_update_record             
;
2020-03-03 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H25 N O'
_chemical_formula_iupac          ?
_chemical_formula_weight         343.45

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9769(3)
_cell_length_b                   5.9444(2)
_cell_length_c                   26.8450(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.8945(13)
_cell_angle_gamma                90
_cell_volume                     1908.80(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3704
_cell_measurement_theta_min      2.7753
_cell_measurement_theta_max      31.8938
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736

_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            25046
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_full        33.72
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;
;

_reflns_number_total             7594
_reflns_number_gt                4119
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1550
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_number_reflns         7594
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+0.6051P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.39636(13) 1.1419(3) 0.56689(6) 0.0303(4) Uani d . . . 1 . .
H H1 0.414504 1.265807 0.588145 0.036 Uiso calc U . R 1 . .
C C2 0.30719(13) 1.1582(3) 0.53189(7) 0.0373(4) Uani d . . . 1 . .
H H2 0.26422 1.292415 0.529473 0.045 Uiso calc U . R 1 . .
C C3 0.28105(14) 0.9796(3) 0.50069(7) 0.0393(5) Uani d . . . 1 . .
H H3 0.219538 0.989979 0.477032 0.047 Uiso calc U . R 1 . .
C C4 0.34472(14) 0.7846(3) 0.50388(7) 0.0358(4) Uani d . . . 1 . .
H H4 0.327542 0.662475 0.481991 0.043 Uiso calc U . R 1 . .
C C5 0.43360(13) 0.7676(3) 0.53903(6) 0.0279(3) Uani d . . . 1 . .
H H5 0.47688 0.633728 0.541139 0.033 Uiso calc U . R 1 . .
C C6 0.45928(12) 0.9452(3) 0.57100(6) 0.0241(3) Uani d . . . 1 . .
C C7 0.55397(12) 0.9325(2) 0.60988(6) 0.0237(3) Uani d . . . 1 . .
H H7A 0.618472 1.019822 0.598685 0.028 Uiso calc U . R 1 . .
H H7B 0.530313 0.99926 0.641451 0.028 Uiso calc U . R 1 . .
C C8 0.67138(12) 0.6893(2) 0.65759(6) 0.0239(3) Uani d . . . 1 . .
H H8A 0.640663 0.737891 0.689409 0.029 Uiso calc U . R 1 . .
H H8B 0.734416 0.789983 0.650401 0.029 Uiso calc U . R 1 . .
C C9 0.71243(12) 0.4506(2) 0.66227(6) 0.0231(3) Uani d . . . 1 . .
C C10 0.80724(12) 0.3866(2) 0.63175(6) 0.0230(3) Uani d . . . 1 . .
C C11 0.82838(13) 0.5104(3) 0.58891(6) 0.0283(3) Uani d . . . 1 . .
H H11 0.781221 0.633692 0.579782 0.034 Uiso calc U . R 1 . .
C C12 0.91624(14) 0.4575(3) 0.55955(6) 0.0347(4) Uani d . . . 1 . .
H H12 0.928618 0.544477 0.53065 0.042 Uiso calc U . R 1 . .
C C13 0.98631(14) 0.2787(3) 0.57197(6) 0.0348(4) Uani d . . . 1 . .
H H13 1.046586 0.242268 0.551745 0.042 Uiso calc U . R 1 . .
C C14 0.96738(13) 0.1537(3) 0.61429(6) 0.0304(4) Uani d . . . 1 . .
H H14 1.014906 0.030424 0.623033 0.036 Uiso calc U . R 1 . .
C C15 0.87987(12) 0.2068(3) 0.64392(6) 0.0257(3) Uani d . . . 1 . .
H H15 0.868677 0.120255 0.672994 0.031 Uiso calc U . R 1 . .
C C16 0.66754(12) 0.3031(2) 0.69366(6) 0.0227(3) Uani d . . . 1 . .
H H16 0.704441 0.16175 0.69579 0.027 Uiso calc U . R 1 . .
C C17 0.57159(12) 0.3235(2) 0.72507(6) 0.0229(3) Uani d . . . 1 . .
C C18 0.48227(12) 0.4759(3) 0.71806(6) 0.0254(3) Uani d . . . 1 . .
H H18 0.48203 0.577676 0.690764 0.031 Uiso calc U . R 1 . .
C C19 0.39514(12) 0.4818(3) 0.74967(6) 0.0253(3) Uani d . . . 1 . .
H H19 0.336906 0.588615 0.743924 0.03 Uiso calc U . R 1 . .
C C20 0.39060(12) 0.3327(3) 0.79034(6) 0.0238(3) Uani d . . . 1 . .
C C21 0.47762(12) 0.1751(3) 0.79653(6) 0.0251(3) Uani d . . . 1 . .
H H21 0.476759 0.069542 0.823075 0.03 Uiso calc U . R 1 . .
C C22 0.56390(12) 0.1715(3) 0.76472(6) 0.0244(3) Uani d . . . 1 . .
H H22 0.62081 0.061356 0.769793 0.029 Uiso calc U . R 1 . .
C C23 0.29911(14) 0.1844(3) 0.86331(6) 0.0329(4) Uani d . . . 1 . .
H H23A 0.293601 0.030128 0.850544 0.049 Uiso calc U . R 1 . .
H H23B 0.233465 0.218331 0.882341 0.049 Uiso calc U . R 1 . .
H H23C 0.366926 0.199553 0.885042 0.049 Uiso calc U . R 1 . .
C C24 0.21783(13) 0.5103(3) 0.81555(7) 0.0352(4) Uani d . . . 1 . .
H H24A 0.252466 0.659719 0.816037 0.053 Uiso calc U . R 1 . .
H H24B 0.166518 0.498975 0.84274 0.053 Uiso calc U . R 1 . .
H H24C 0.176284 0.487441 0.78356 0.053 Uiso calc U . R 1 . .
N N1 0.30403(11) 0.3398(2) 0.82193(5) 0.0303(3) Uani d . . . 1 . .
O O1 0.58632(8) 0.70493(17) 0.61814(4) 0.0244(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.390(2) ?
C1 C6 . 1.393(2) ?
C1 H1 . 0.95 ?
C2 C3 . 1.378(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.388(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.390(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.385(2) ?
C5 H5 . 0.95 ?
C6 C7 . 1.504(2) ?
C7 O1 . 1.4215(17) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 O1 . 1.4349(16) ?
C8 C9 . 1.505(2) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C16 . 1.347(2) ?
C9 C10 . 1.483(2) ?
C10 C11 . 1.399(2) ?
C10 C15 . 1.406(2) ?
C11 C12 . 1.382(2) ?
C11 H11 . 0.95 ?
C12 C13 . 1.384(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.386(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.384(2) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C17 . 1.464(2) ?
C16 H16 . 0.95 ?
C17 C22 . 1.403(2) ?
C17 C18 . 1.407(2) ?
C18 C19 . 1.378(2) ?
C18 H18 . 0.95 ?
C19 C20 . 1.409(2) ?
C19 H19 . 0.95 ?
C20 N1 . 1.373(2) ?
C20 C21 . 1.405(2) ?
C21 C22 . 1.373(2) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 N1 . 1.448(2) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 N1 . 1.451(2) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 120.42(16) ?
C2 C1 H1 . . 119.8 ?
C6 C1 H1 . . 119.8 ?
C3 C2 C1 . . 120.04(16) ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C2 C3 C4 . . 119.89(15) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C3 C4 C5 . . 120.15(17) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 120.25(15) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C1 . . 119.24(14) ?
C5 C6 C7 . . 121.86(13) ?
C1 C6 C7 . . 118.90(14) ?
O1 C7 C6 . . 110.25(12) ?
O1 C7 H7A . . 109.6 ?
C6 C7 H7A . . 109.6 ?
O1 C7 H7B . . 109.6 ?
C6 C7 H7B . . 109.6 ?
H7A C7 H7B . . 108.1 ?
O1 C8 C9 . . 109.84(11) ?
O1 C8 H8A . . 109.7 ?
C9 C8 H8A . . 109.7 ?
O1 C8 H8B . . 109.7 ?
C9 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
C16 C9 C10 . . 121.31(14) ?
C16 C9 C8 . . 121.80(14) ?
C10 C9 C8 . . 116.87(14) ?
C11 C10 C15 . . 117.08(15) ?
C11 C10 C9 . . 119.63(14) ?
C15 C10 C9 . . 123.28(14) ?
C12 C11 C10 . . 121.58(15) ?
C12 C11 H11 . . 119.2 ?
C10 C11 H11 . . 119.2 ?
C11 C12 C13 . . 120.44(16) ?
C11 C12 H12 . . 119.8 ?
C13 C12 H12 . . 119.8 ?
C12 C13 C14 . . 119.14(16) ?
C12 C13 H13 . . 120.4 ?
C14 C13 H13 . . 120.4 ?
C15 C14 C13 . . 120.58(15) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C14 C15 C10 . . 121.17(15) ?
C14 C15 H15 . . 119.4 ?
C10 C15 H15 . . 119.4 ?
C9 C16 C17 . . 131.03(14) ?
C9 C16 H16 . . 114.5 ?
C17 C16 H16 . . 114.5 ?
C22 C17 C18 . . 115.95(14) ?
C22 C17 C16 . . 117.87(13) ?
C18 C17 C16 . . 126.12(14) ?
C19 C18 C17 . . 121.87(14) ?
C19 C18 H18 . . 119.1 ?
C17 C18 H18 . . 119.1 ?
C18 C19 C20 . . 121.40(14) ?
C18 C19 H19 . . 119.3 ?
C20 C19 H19 . . 119.3 ?
N1 C20 C21 . . 121.75(14) ?
N1 C20 C19 . . 121.28(13) ?
C21 C20 C19 . . 116.97(14) ?
C22 C21 C20 . . 120.91(14) ?
C22 C21 H21 . . 119.5 ?
C20 C21 H21 . . 119.5 ?
C21 C22 C17 . . 122.83(14) ?
C21 C22 H22 . . 118.6 ?
C17 C22 H22 . . 118.6 ?
N1 C23 H23A . . 109.5 ?
N1 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
N1 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
N1 C24 H24A . . 109.5 ?
N1 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
N1 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C20 N1 C23 . . 121.03(13) ?
C20 N1 C24 . . 120.24(14) ?
C23 N1 C24 . . 118.68(14) ?
C7 O1 C8 . . 110.76(11) ?

