# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'RSC Advances'
_journal_coden_cambridge         1500
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       hexw129659@sina.com
loop_
_publ_author_name
'Yongjia Shang'
'Lifen Wang'
'Xinwei He'
'Min Zhang'

data_100413a_0m
_database_code_depnum_ccdc_archive 'CCDC 847772'
#TrackingRef '100413a_0m.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H21 N O'
_chemical_formula_weight         375.45

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1922(11)
_cell_length_b                   10.0794(12)
_cell_length_c                   11.4797(13)
_cell_angle_alpha                105.7820(10)
_cell_angle_beta                 97.6090(10)
_cell_angle_gamma                99.7730(10)
_cell_volume                     990.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5211
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9895
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7687
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3831
_reflns_number_gt                3288
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0589P)^2^+0.1898P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3831
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_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
O1 O 0.34176(14) 0.38579(15) 1.08829(10) 0.0809(4) Uani 1 1 d . . .
N1 N 0.17943(12) 0.30217(11) 0.83906(9) 0.0419(3) Uani 1 1 d . . .
C1 C -0.23842(16) 0.34615(16) 0.67775(16) 0.0586(4) Uani 1 1 d . . .
H1 H -0.3041 0.3790 0.7281 0.070 Uiso 1 1 calc R . .
C2 C -0.27841(17) 0.31593(18) 0.55325(17) 0.0635(4) Uani 1 1 d . . .
H2 H -0.3704 0.3291 0.5191 0.076 Uiso 1 1 calc R . .
C3 C -0.18163(17) 0.26546(19) 0.47751(16) 0.0635(4) Uani 1 1 d . . .
H3 H -0.2108 0.2418 0.3924 0.076 Uiso 1 1 calc R . .
C4 C -0.04307(15) 0.25006(17) 0.52681(13) 0.0544(4) Uani 1 1 d . . .
H4 H 0.0210 0.2171 0.4748 0.065 Uiso 1 1 calc R . .
C5 C 0.00259(14) 0.28365(13) 0.65483(12) 0.0430(3) Uani 1 1 d . . .
C6 C -0.09909(15) 0.32838(14) 0.73112(13) 0.0472(3) Uani 1 1 d . . .
C7 C -0.05856(16) 0.35271(16) 0.86062(14) 0.0539(4) Uani 1 1 d . . .
H7 H -0.1269 0.3791 0.9107 0.065 Uiso 1 1 calc R . .
C8 C 0.07447(16) 0.33872(15) 0.91189(13) 0.0504(3) Uani 1 1 d . . .
H8 H 0.0971 0.3534 0.9964 0.060 Uiso 1 1 calc R . .
C9 C 0.14851(14) 0.27471(13) 0.71203(11) 0.0395(3) Uani 1 1 d . . .
C10 C 0.27697(14) 0.24226(13) 0.66751(11) 0.0404(3) Uani 1 1 d . . .
C11 C 0.38170(14) 0.24713(14) 0.76877(11) 0.0429(3) Uani 1 1 d . . .
H11 H 0.4768 0.2280 0.7653 0.051 Uiso 1 1 calc R . .
C12 C 0.32349(14) 0.28481(14) 0.87568(12) 0.0432(3) Uani 1 1 d . . .
C13 C 0.30616(13) 0.21767(13) 0.54006(11) 0.0398(3) Uani 1 1 d . . .
C14 C 0.31306(15) 0.32418(15) 0.48393(13) 0.0485(3) Uani 1 1 d . . .
H14 H 0.2940 0.4107 0.5253 0.058 Uiso 1 1 calc R . .
C15 C 0.34765(16) 0.30357(17) 0.36789(13) 0.0549(4) Uani 1 1 d . . .
H15 H 0.3516 0.3759 0.3318 0.066 Uiso 1 1 calc R . .
C16 C 0.37616(18) 0.17727(18) 0.30583(13) 0.0609(4) Uani 1 1 d . . .
H16 H 0.4001 0.1636 0.2278 0.073 Uiso 1 1 calc R . .
C17 C 0.3691(2) 0.07063(18) 0.35953(14) 0.0667(4) Uani 1 1 d . . .
H17 H 0.3878 -0.0157 0.3173 0.080 Uiso 1 1 calc R . .
C18 C 0.33453(17) 0.09032(15) 0.47579(13) 0.0540(4) Uani 1 1 d . . .
H18 H 0.3303 0.0172 0.5111 0.065 Uiso 1 1 calc R . .
C19 C 0.39600(17) 0.32074(15) 1.00376(12) 0.0507(3) Uani 1 1 d . . .
C20 C 0.54310(16) 0.28198(14) 1.03438(12) 0.0476(3) Uani 1 1 d . . .
C21 C 0.58116(17) 0.15833(15) 0.97081(13) 0.0530(3) Uani 1 1 d . . .
H21 H 0.5156 0.0967 0.9011 0.064 Uiso 1 1 calc R . .
C22 C 0.71600(18) 0.12619(16) 1.01049(14) 0.0580(4) Uani 1 1 d . . .
H22 H 0.7391 0.0424 0.9673 0.070 Uiso 1 1 calc R . .
C23 C 0.81758(16) 0.21626(16) 1.11332(14) 0.0544(4) Uani 1 1 d . . .
C24 C 0.77851(18) 0.33954(15) 1.17537(14) 0.0574(4) Uani 1 1 d . . .
H24 H 0.8451 0.4023 1.2440 0.069 Uiso 1 1 calc R . .
C25 C 0.64397(17) 0.37137(15) 1.13811(13) 0.0541(4) Uani 1 1 d . . .
H25 H 0.6200 0.4539 1.1829 0.065 Uiso 1 1 calc R . .
C26 C 0.96327(19) 0.18021(19) 1.15809(18) 0.0704(5) Uani 1 1 d . . .
H26A H 1.0251 0.1774 1.0956 0.085 Uiso 1 1 calc R . .
H26B H 1.0164 0.2552 1.2316 0.085 Uiso 1 1 calc R . .
C27 C 0.9461(2) 0.04304(19) 1.18693(19) 0.0779(5) Uani 1 1 d . . .
H27A H 0.8839 0.0439 1.2479 0.117 Uiso 1 1 calc R . .
H27B H 1.0432 0.0300 1.2180 0.117 Uiso 1 1 calc R . .
H27C H 0.9002 -0.0329 1.1134 0.117 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0834(8) 0.1228(11) 0.0403(6) 0.0145(6) 0.0138(5) 0.0476(8)
N1 0.0454(6) 0.0486(6) 0.0376(6) 0.0169(5) 0.0137(4) 0.0147(5)
C1 0.0399(7) 0.0625(9) 0.0814(11) 0.0266(8) 0.0207(7) 0.0175(6)
C2 0.0403(7) 0.0740(10) 0.0827(12) 0.0348(9) 0.0054(7) 0.0161(7)
C3 0.0455(8) 0.0881(11) 0.0611(9) 0.0327(8) 0.0032(7) 0.0140(7)
C4 0.0423(7) 0.0760(10) 0.0496(8) 0.0240(7) 0.0096(6) 0.0160(7)
C5 0.0382(6) 0.0462(7) 0.0483(7) 0.0184(6) 0.0108(5) 0.0103(5)
C6 0.0422(7) 0.0465(7) 0.0582(8) 0.0197(6) 0.0164(6) 0.0118(5)
C7 0.0508(8) 0.0611(8) 0.0576(9) 0.0192(7) 0.0261(7) 0.0188(6)
C8 0.0575(8) 0.0579(8) 0.0436(7) 0.0185(6) 0.0226(6) 0.0184(6)
C9 0.0423(7) 0.0433(6) 0.0364(6) 0.0148(5) 0.0108(5) 0.0112(5)
C10 0.0402(6) 0.0474(7) 0.0377(6) 0.0162(5) 0.0101(5) 0.0133(5)
C11 0.0415(6) 0.0525(7) 0.0404(7) 0.0187(6) 0.0102(5) 0.0161(5)
C12 0.0454(7) 0.0504(7) 0.0392(7) 0.0187(6) 0.0092(5) 0.0148(6)
C13 0.0344(6) 0.0522(7) 0.0351(6) 0.0149(5) 0.0064(5) 0.0124(5)
C14 0.0505(7) 0.0566(8) 0.0466(7) 0.0215(6) 0.0126(6) 0.0213(6)
C15 0.0556(8) 0.0731(10) 0.0454(8) 0.0321(7) 0.0087(6) 0.0158(7)
C16 0.0646(9) 0.0815(11) 0.0347(7) 0.0153(7) 0.0121(6) 0.0126(8)
C17 0.0892(12) 0.0618(9) 0.0486(8) 0.0064(7) 0.0225(8) 0.0239(8)
C18 0.0686(9) 0.0514(8) 0.0476(8) 0.0174(6) 0.0167(7) 0.0189(7)
C19 0.0595(8) 0.0597(8) 0.0380(7) 0.0195(6) 0.0118(6) 0.0165(7)
C20 0.0557(8) 0.0537(8) 0.0377(7) 0.0230(6) 0.0061(6) 0.0101(6)
C21 0.0594(8) 0.0555(8) 0.0410(7) 0.0147(6) -0.0007(6) 0.0113(6)
C22 0.0648(9) 0.0568(8) 0.0523(8) 0.0168(7) 0.0035(7) 0.0184(7)
C23 0.0543(8) 0.0567(8) 0.0550(8) 0.0290(7) 0.0011(6) 0.0070(6)
C24 0.0653(9) 0.0505(8) 0.0506(8) 0.0211(7) -0.0078(7) 0.0015(7)
C25 0.0682(9) 0.0495(7) 0.0446(7) 0.0187(6) 0.0023(6) 0.0117(7)
C26 0.0560(9) 0.0758(11) 0.0825(12) 0.0375(9) -0.0005(8) 0.0105(8)
C27 0.0734(11) 0.0737(11) 0.0906(13) 0.0335(10) -0.0008(10) 0.0246(9)

_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 C19 1.2301(17) . ?
N1 C9 1.3885(16) . ?
N1 C12 1.3901(16) . ?
N1 C8 1.3901(16) . ?
C1 C2 1.363(2) . ?
C1 C6 1.406(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.4029(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.4103(18) . ?
C5 C9 1.4417(17) . ?
C6 C7 1.426(2) . ?
C7 C8 1.332(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.4009(17) . ?
C10 C11 1.3918(18) . ?
C10 C13 1.4844(17) . ?
C11 C12 1.3878(18) . ?
C11 H11 0.9300 . ?
C12 C19 1.4513(18) . ?
C13 C18 1.3819(19) . ?
C13 C14 1.3912(18) . ?
C14 C15 1.3795(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.494(2) . ?
C20 C21 1.389(2) . ?
C20 C25 1.389(2) . ?
C21 C22 1.384(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(2) . ?
C23 C26 1.508(2) . ?
C24 C25 1.373(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.495(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C12 109.79(10) . . ?
C9 N1 C8 121.91(11) . . ?
C12 N1 C8 128.29(11) . . ?
C2 C1 C6 120.88(14) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 119.86(14) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.74(15) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.61(14) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.41(12) . . ?
C4 C5 C9 123.11(12) . . ?
C6 C5 C9 118.48(12) . . ?
C1 C6 C5 119.37(13) . . ?
C1 C6 C7 121.62(13) . . ?
C5 C6 C7 119.00(12) . . ?
C8 C7 C6 121.84(12) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 N1 120.01(13) . . ?
C7 C8 H8 120.0 . . ?
N1 C8 H8 120.0 . . ?
N1 C9 C10 107.36(11) . . ?
N1 C9 C5 118.59(11) . . ?
C10 C9 C5 134.05(12) . . ?
C11 C10 C9 106.81(11) . . ?
C11 C10 C13 124.60(11) . . ?
C9 C10 C13 128.43(11) . . ?
C12 C11 C10 110.04(11) . . ?
C12 C11 H11 125.0 . . ?
C10 C11 H11 125.0 . . ?
C11 C12 N1 105.97(10) . . ?
C11 C12 C19 130.14(12) . . ?
N1 C12 C19 123.36(12) . . ?
C18 C13 C14 117.95(12) . . ?
C18 C13 C10 120.89(11) . . ?
C14 C13 C10 121.09(12) . . ?
C15 C14 C13 121.08(13) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.25(13) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.49(13) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.66(14) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.57(13) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O1 C19 C12 121.85(14) . . ?
O1 C19 C20 118.71(12) . . ?
C12 C19 C20 119.41(12) . . ?
C21 C20 C25 118.08(13) . . ?
C21 C20 C19 124.27(12) . . ?
C25 C20 C19 117.51(13) . . ?
C22 C21 C20 120.48(13) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.46(15) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 117.42(14) . . ?
C24 C23 C26 121.01(14) . . ?
C22 C23 C26 121.55(15) . . ?
C25 C24 C23 121.64(13) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C20 120.91(14) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C27 C26 C23 114.75(14) . . ?
C27 C26 H26A 108.6 . . ?
C23 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C23 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.032


data_a
_database_code_depnum_ccdc_archive 'CCDC 847773'
#TrackingRef '100625a_0m.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H27 N O2'
_chemical_formula_weight         505.59

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.4387(9)
_cell_length_b                   18.3179(14)
_cell_length_c                   11.7836(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4610(10)
_cell_angle_gamma                90.00
_cell_volume                     2676.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9364
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9893
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22006
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5799
_reflns_number_gt                4220
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0926P)^2^+0.6987P] where P=(Fo^2^+2Fc^2^)/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_number_reflns         5799
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001

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
O1 O 0.18422(12) 0.13385(10) 0.45834(13) 0.0793(5) Uani 1 1 d . . .
O2 O -0.16415(16) 0.25268(10) 0.77099(18) 0.0973(6) Uani 1 1 d . . .
N1 N 0.37046(12) 0.08479(8) 0.59245(13) 0.0536(4) Uani 1 1 d . . .
C1 C 0.62763(16) 0.00921(12) 0.7283(2) 0.0704(6) Uani 1 1 d . . .
H1 H 0.6042 -0.0172 0.7891 0.085 Uiso 1 1 calc R . .
C2 C 0.73565(17) 0.01254(14) 0.7122(2) 0.0830(7) Uani 1 1 d . . .
H2 H 0.7847 -0.0112 0.7631 0.100 Uiso 1 1 calc R . .
C3 C 0.77280(17) 0.05036(13) 0.6222(2) 0.0808(7) Uani 1 1 d . . .
H3 H 0.8461 0.0513 0.6117 0.097 Uiso 1 1 calc R . .
C4 C 0.70153(17) 0.08644(12) 0.5485(2) 0.0733(6) Uani 1 1 d . . .
H4 H 0.7267 0.1118 0.4876 0.088 Uiso 1 1 calc R . .
C5 C 0.59074(15) 0.08592(10) 0.56323(19) 0.0604(5) Uani 1 1 d . . .
C6 C 0.51476(18) 0.12631(12) 0.4912(2) 0.0717(6) Uani 1 1 d . . .
H6 H 0.5393 0.1535 0.4318 0.086 Uiso 1 1 calc R . .
C7 C 0.40950(17) 0.12622(11) 0.50650(19) 0.0662(5) Uani 1 1 d . . .
H7 H 0.3623 0.1541 0.4592 0.079 Uiso 1 1 calc R . .
C8 C 0.26404(14) 0.07772(10) 0.62259(16) 0.0540(4) Uani 1 1 d . . .
C9 C 0.26575(13) 0.02910(10) 0.71315(16) 0.0518(4) Uani 1 1 d . . .
C10 C 0.37491(14) 0.00894(9) 0.74175(16) 0.0512(4) Uani 1 1 d . . .
C11 C 0.43851(14) 0.04435(9) 0.66654(16) 0.0512(4) Uani 1 1 d . . .
C12 C 0.55269(14) 0.04555(9) 0.65350(17) 0.0548(4) Uani 1 1 d . . .
C13 C 0.17703(15) 0.11933(11) 0.55961(17) 0.0581(5) Uani 1 1 d . . .
C14 C 0.08472(15) 0.14853(10) 0.61798(17) 0.0566(5) Uani 1 1 d . . .
C15 C -0.00194(15) 0.17803(10) 0.55078(18) 0.0602(5) Uani 1 1 d . . .
H15 H -0.0032 0.1740 0.4720 0.072 Uiso 1 1 calc R . .
C16 C -0.08625(15) 0.21319(11) 0.5988(2) 0.0667(5) Uani 1 1 d . . .
H16 H -0.1431 0.2325 0.5524 0.080 Uiso 1 1 calc R . .
C17 C -0.08548(18) 0.21938(12) 0.7147(2) 0.0716(6) Uani 1 1 d . . .
C18 C -0.0009(2) 0.19030(13) 0.7826(2) 0.0830(7) Uani 1 1 d . . .
H18 H -0.0003 0.1942 0.8613 0.100 Uiso 1 1 calc R . .
C19 C 0.08255(19) 0.15569(12) 0.73522(19) 0.0724(6) Uani 1 1 d . . .
H19 H 0.1389 0.1366 0.7826 0.087 Uiso 1 1 calc R . .
C20 C -0.2463(2) 0.29095(17) 0.7055(3) 0.1052(10) Uani 1 1 d . . .
H20A H -0.2949 0.3126 0.7553 0.158 Uiso 1 1 calc R . .
H20B H -0.2853 0.2576 0.6546 0.158 Uiso 1 1 calc R . .
H20C H -0.2144 0.3285 0.6623 0.158 Uiso 1 1 calc R . .
C21 C 0.17326(14) -0.00575(10) 0.76298(16) 0.0517(4) Uani 1 1 d . . .
C22 C 0.08726(14) -0.03374(11) 0.69333(17) 0.0574(5) Uani 1 1 d . . .
H22 H 0.0859 -0.0274 0.6149 0.069 Uiso 1 1 calc R . .
C23 C 0.00419(15) -0.07073(11) 0.73898(18) 0.0610(5) Uani 1 1 d . . .
H23 H -0.0522 -0.0888 0.6905 0.073 Uiso 1 1 calc R . .
C24 C 0.00265(15) -0.08160(11) 0.85503(18) 0.0589(5) Uani 1 1 d . . .
C25 C 0.08797(16) -0.05318(12) 0.92449(18) 0.0641(5) Uani 1 1 d . . .
H25 H 0.0888 -0.0592 1.0029 0.077 Uiso 1 1 calc R . .
C26 C 0.17151(15) -0.01627(11) 0.87948(17) 0.0596(5) Uani 1 1 d . . .
H26 H 0.2277 0.0019 0.9281 0.072 Uiso 1 1 calc R . .
C27 C -0.08762(18) -0.12345(13) 0.9027(2) 0.0757(6) Uani 1 1 d . . .
H27A H -0.1504 -0.1217 0.8499 0.114 Uiso 1 1 calc R . .
H27B H -0.1041 -0.1021 0.9737 0.114 Uiso 1 1 calc R . .
H27C H -0.0661 -0.1733 0.9150 0.114 Uiso 1 1 calc R . .
C28 C 0.41251(13) -0.03956(10) 0.83044(16) 0.0535(4) Uani 1 1 d . . .
C29 C 0.44697(15) -0.07810(10) 0.90663(17) 0.0577(5) Uani 1 1 d . . .
C30 C 0.49524(16) -0.12310(10) 0.99626(16) 0.0549(4) Uani 1 1 d . . .
C31 C 0.4376(2) -0.15166(14) 1.0817(2) 0.0795(6) Uani 1 1 d . . .
H31 H 0.3643 -0.1418 1.0830 0.095 Uiso 1 1 calc R . .
C32 C 0.4902(3) -0.19555(14) 1.1663(2) 0.0906(8) Uani 1 1 d . . .
H32 H 0.4510 -0.2138 1.2240 0.109 Uiso 1 1 calc R . .
C33 C 0.5974(3) -0.21230(12) 1.16644(19) 0.0805(7) Uani 1 1 d . . .
C34 C 0.6534(2) -0.18389(12) 1.08273(18) 0.0724(6) Uani 1 1 d . . .
H34 H 0.7264 -0.1946 1.0814 0.087 Uiso 1 1 calc R . .
C35 C 0.60456(16) -0.13934(11) 0.99937(16) 0.0598(5) Uani 1 1 d . . .
H35 H 0.6457 -0.1198 0.9442 0.072 Uiso 1 1 calc R . .
C36 C 0.6475(4) -0.26211(16) 1.2569(2) 0.1316(15) Uani 1 1 d . . .
H36A H 0.7197 -0.2740 1.2400 0.197 Uiso 1 1 calc R . .
H36B H 0.6057 -0.3061 1.2591 0.197 Uiso 1 1 calc R . .
H36C H 0.6491 -0.2381 1.3295 0.197 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0627(9) 0.1095(13) 0.0638(9) 0.0029(8) -0.0081(7) 0.0165(8)
O2 0.0908(12) 0.0840(12) 0.1208(15) 0.0066(10) 0.0320(11) 0.0303(9)
N1 0.0476(8) 0.0464(8) 0.0655(9) 0.0004(7) -0.0040(7) 0.0027(6)
C1 0.0497(10) 0.0659(12) 0.0953(16) 0.0176(11) 0.0024(10) 0.0056(9)
C2 0.0489(11) 0.0800(15) 0.120(2) 0.0244(14) 0.0034(12) 0.0120(10)
C3 0.0489(11) 0.0731(14) 0.122(2) 0.0069(14) 0.0132(12) 0.0015(10)
C4 0.0582(11) 0.0672(13) 0.0955(16) 0.0067(11) 0.0133(11) -0.0039(10)
C5 0.0549(10) 0.0489(10) 0.0769(13) -0.0011(9) 0.0016(9) -0.0032(8)
C6 0.0645(12) 0.0665(13) 0.0836(15) 0.0180(11) 0.0030(10) -0.0033(10)
C7 0.0619(11) 0.0599(11) 0.0755(13) 0.0136(10) -0.0024(10) 0.0019(9)
C8 0.0464(9) 0.0504(10) 0.0637(11) -0.0056(8) -0.0055(8) 0.0045(7)
C9 0.0448(9) 0.0481(9) 0.0613(10) -0.0088(8) -0.0040(7) 0.0038(7)
C10 0.0453(9) 0.0427(9) 0.0642(11) -0.0036(8) -0.0045(8) 0.0020(7)
C11 0.0453(9) 0.0402(8) 0.0668(11) -0.0025(8) -0.0044(8) 0.0035(7)
C12 0.0472(9) 0.0425(9) 0.0741(12) -0.0038(8) -0.0003(8) 0.0001(7)
C13 0.0533(10) 0.0576(11) 0.0610(11) -0.0051(9) -0.0119(8) 0.0045(8)
C14 0.0522(10) 0.0472(9) 0.0678(12) -0.0028(8) -0.0110(8) 0.0056(8)
C15 0.0513(10) 0.0548(10) 0.0726(12) 0.0029(9) -0.0084(9) 0.0011(8)
C16 0.0494(10) 0.0546(11) 0.0941(16) 0.0086(10) -0.0063(10) 0.0045(8)
C17 0.0692(13) 0.0548(11) 0.0921(16) 0.0041(11) 0.0137(11) 0.0114(10)
C18 0.1000(17) 0.0752(15) 0.0734(15) -0.0034(12) 0.0042(13) 0.0293(13)
C19 0.0798(14) 0.0649(12) 0.0695(13) -0.0062(10) -0.0136(11) 0.0252(11)
C20 0.0668(14) 0.0835(18) 0.168(3) 0.0137(18) 0.0284(17) 0.0230(13)
C21 0.0439(8) 0.0486(9) 0.0617(11) -0.0073(8) -0.0010(7) 0.0067(7)
C22 0.0477(9) 0.0654(11) 0.0579(11) -0.0065(9) -0.0029(8) 0.0020(8)
C23 0.0440(9) 0.0649(12) 0.0727(13) -0.0094(10) -0.0036(8) 0.0009(8)
C24 0.0484(9) 0.0570(11) 0.0715(12) -0.0032(9) 0.0058(8) 0.0090(8)
C25 0.0591(11) 0.0743(13) 0.0586(11) -0.0040(10) 0.0036(9) 0.0111(10)
C26 0.0494(10) 0.0670(12) 0.0614(11) -0.0136(9) -0.0031(8) 0.0036(8)
C27 0.0627(12) 0.0722(14) 0.0932(17) 0.0080(12) 0.0133(11) 0.0051(10)
C28 0.0451(9) 0.0478(9) 0.0668(11) -0.0012(8) -0.0015(8) 0.0017(7)
C29 0.0521(10) 0.0525(10) 0.0680(12) -0.0015(9) 0.0018(9) -0.0002(8)
C30 0.0659(11) 0.0466(9) 0.0520(10) -0.0017(8) 0.0034(8) -0.0021(8)
C31 0.0866(16) 0.0758(15) 0.0789(15) -0.0017(12) 0.0240(12) -0.0088(12)
C32 0.148(3) 0.0705(15) 0.0564(13) 0.0046(11) 0.0281(15) -0.0270(16)
C33 0.126(2) 0.0553(12) 0.0573(13) -0.0021(10) -0.0111(13) -0.0049(13)
C34 0.0863(15) 0.0639(12) 0.0634(12) -0.0010(10) -0.0183(11) 0.0058(11)
C35 0.0659(11) 0.0594(11) 0.0525(10) 0.0014(8) -0.0043(8) -0.0014(9)
C36 0.240(4) 0.0737(17) 0.0727(17) 0.0168(14) -0.046(2) -0.005(2)

_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 C13 1.233(2) . ?
O2 C17 1.368(3) . ?
O2 C20 1.417(3) . ?
N1 C11 1.383(2) . ?
N1 C7 1.383(3) . ?
N1 C8 1.403(2) . ?
C1 C2 1.373(3) . ?
C1 C12 1.401(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(3) . ?
C4 H4 0.9300 . ?
C5 C12 1.407(3) . ?
C5 C6 1.427(3) . ?
C6 C7 1.335(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.389(3) . ?
C8 C13 1.476(2) . ?
C9 C10 1.422(2) . ?
C9 C21 1.477(3) . ?
C10 C11 1.393(3) . ?
C10 C28 1.423(3) . ?
C11 C12 1.441(2) . ?
C13 C14 1.483(3) . ?
C14 C19 1.390(3) . ?
C14 C15 1.396(2) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(3) . ?
C18 C19 1.371(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.388(3) . ?
C21 C22 1.394(2) . ?
C22 C23 1.379(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(3) . ?
C24 C27 1.504(3) . ?
C25 C26 1.380(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.195(3) . ?
C29 C30 1.434(3) . ?
C30 C31 1.384(3) . ?
C30 C35 1.390(3) . ?
C31 C32 1.402(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.368(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.355(4) . ?
C33 C36 1.501(3) . ?
C34 C35 1.381(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
C17 O2 C20 118.0(2) . . ?
C11 N1 C7 121.57(16) . . ?
C11 N1 C8 109.51(15) . . ?
C7 N1 C8 128.88(16) . . ?
C2 C1 C12 120.1(2) . . ?
C2 C1 H1 119.9 . . ?
C12 C1 H1 119.9 . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C12 119.24(19) . . ?
C4 C5 C6 122.3(2) . . ?
C12 C5 C6 118.41(18) . . ?
C7 C6 C5 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 N1 120.19(19) . . ?
C6 C7 H7 119.9 . . ?
N1 C7 H7 119.9 . . ?
C9 C8 N1 107.18(15) . . ?
C9 C8 C13 133.18(18) . . ?
N1 C8 C13 119.64(17) . . ?
C8 C9 C10 107.81(16) . . ?
C8 C9 C21 128.09(15) . . ?
C10 C9 C21 123.54(17) . . ?
C11 C10 C9 107.90(16) . . ?
C11 C10 C28 125.98(16) . . ?
C9 C10 C28 126.12(17) . . ?
N1 C11 C10 107.52(15) . . ?
N1 C11 C12 118.99(17) . . ?
C10 C11 C12 133.49(16) . . ?
C1 C12 C5 118.63(18) . . ?
C1 C12 C11 122.62(18) . . ?
C5 C12 C11 118.75(17) . . ?
O1 C13 C8 119.52(18) . . ?
O1 C13 C14 119.21(17) . . ?
C8 C13 C14 121.12(18) . . ?
C19 C14 C15 116.96(19) . . ?
C19 C14 C13 124.78(17) . . ?
C15 C14 C13 117.91(18) . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 119.86(19) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
O2 C17 C16 124.8(2) . . ?
O2 C17 C18 115.7(2) . . ?
C16 C17 C18 119.5(2) . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C14 121.46(19) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.43(18) . . ?
C26 C21 C9 121.73(16) . . ?
C22 C21 C9 120.71(17) . . ?
C23 C22 C21 120.98(19) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.64(18) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 117.35(19) . . ?
C23 C24 C27 120.72(19) . . ?
C25 C24 C27 121.9(2) . . ?
C26 C25 C24 121.37(19) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 121.22(17) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C10 177.3(2) . . ?
C28 C29 C30 176.3(2) . . ?
C31 C30 C35 117.48(19) . . ?
C31 C30 C29 122.8(2) . . ?
C35 C30 C29 119.69(18) . . ?
C30 C31 C32 119.6(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 122.1(2) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 118.0(2) . . ?
C34 C33 C36 122.8(3) . . ?
C32 C33 C36 119.2(3) . . ?
C33 C34 C35 121.5(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C30 121.4(2) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C12 C1 C2 C3 -0.9(4) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C12 -2.0(3) . . . . ?
C3 C4 C5 C6 176.6(2) . . . . ?
C4 C5 C6 C7 -179.2(2) . . . . ?
C12 C5 C6 C7 -0.6(3) . . . . ?
C5 C6 C7 N1 -1.6(4) . . . . ?
C11 N1 C7 C6 1.9(3) . . . . ?
C8 N1 C7 C6 179.6(2) . . . . ?
C11 N1 C8 C9 -3.1(2) . . . . ?
C7 N1 C8 C9 179.07(18) . . . . ?
C11 N1 C8 C13 176.63(16) . . . . ?
C7 N1 C8 C13 -1.2(3) . . . . ?
N1 C8 C9 C10 2.6(2) . . . . ?
C13 C8 C9 C10 -177.02(19) . . . . ?
N1 C8 C9 C21 -168.91(16) . . . . ?
C13 C8 C9 C21 11.4(3) . . . . ?
C8 C9 C10 C11 -1.3(2) . . . . ?
C21 C9 C10 C11 170.74(16) . . . . ?
C8 C9 C10 C28 179.50(17) . . . . ?
C21 C9 C10 C28 -8.5(3) . . . . ?
C7 N1 C11 C10 -179.67(16) . . . . ?
C8 N1 C11 C10 2.29(19) . . . . ?
C7 N1 C11 C12 0.0(3) . . . . ?
C8 N1 C11 C12 -178.07(15) . . . . ?
C9 C10 C11 N1 -0.62(19) . . . . ?
C28 C10 C11 N1 178.61(16) . . . . ?
C9 C10 C11 C12 179.81(19) . . . . ?
C28 C10 C11 C12 -1.0(3) . . . . ?
C2 C1 C12 C5 -0.8(3) . . . . ?
C2 C1 C12 C11 -179.6(2) . . . . ?
C4 C5 C12 C1 2.3(3) . . . . ?
C6 C5 C12 C1 -176.39(19) . . . . ?
C4 C5 C12 C11 -178.89(18) . . . . ?
C6 C5 C12 C11 2.5(3) . . . . ?
N1 C11 C12 C1 176.65(18) . . . . ?
C10 C11 C12 C1 -3.8(3) . . . . ?
N1 C11 C12 C5 -2.2(3) . . . . ?
C10 C11 C12 C5 177.37(19) . . . . ?
C9 C8 C13 O1 -149.6(2) . . . . ?
N1 C8 C13 O1 30.8(3) . . . . ?
C9 C8 C13 C14 34.8(3) . . . . ?
N1 C8 C13 C14 -144.82(18) . . . . ?
O1 C13 C14 C19 -159.6(2) . . . . ?
C8 C13 C14 C19 16.1(3) . . . . ?
O1 C13 C14 C15 13.4(3) . . . . ?
C8 C13 C14 C15 -170.95(17) . . . . ?
C19 C14 C15 C16 0.3(3) . . . . ?
C13 C14 C15 C16 -173.28(18) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C20 O2 C17 C16 -7.7(4) . . . . ?
C20 O2 C17 C18 172.7(2) . . . . ?
C15 C16 C17 O2 -179.9(2) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
O2 C17 C18 C19 -180.0(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C14 -0.2(4) . . . . ?
C15 C14 C19 C18 -0.1(3) . . . . ?
C13 C14 C19 C18 172.9(2) . . . . ?
C8 C9 C21 C26 -141.5(2) . . . . ?
C10 C9 C21 C26 48.2(3) . . . . ?
C8 C9 C21 C22 42.8(3) . . . . ?
C10 C9 C21 C22 -127.5(2) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
C9 C21 C22 C23 175.54(17) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C22 C23 C24 C27 -178.73(19) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C27 C24 C25 C26 178.56(19) . . . . ?
C24 C25 C26 C21 0.4(3) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C9 C21 C26 C25 -175.66(17) . . . . ?
C11 C10 C28 C29 55(5) . . . . ?
C9 C10 C28 C29 -126(4) . . . . ?
C10 C28 C29 C30 -48(7) . . . . ?
C28 C29 C30 C31 167(3) . . . . ?
C28 C29 C30 C35 -13(3) . . . . ?
C35 C30 C31 C32 -0.5(3) . . . . ?
C29 C30 C31 C32 179.7(2) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
C31 C32 C33 C36 -177.5(2) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C36 C33 C34 C35 178.7(2) . . . . ?
C33 C34 C35 C30 -1.5(3) . . . . ?
C31 C30 C35 C34 1.7(3) . . . . ?
C29 C30 C35 C34 -178.43(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.041