# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 917192'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C38 H42 N2 O2), (C38 H42 N2 O2)'
_chemical_formula_sum            'C76 H84 N4 O4'
_chemical_formula_weight         1117.47

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   P12(1)1

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

_cell_length_a                   10.5253(7)
_cell_length_b                   19.4986(12)
_cell_length_c                   15.3673(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.034(2)
_cell_angle_gamma                90.00
_cell_volume                     3153.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8284
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.71

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20849
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         24.71
_reflns_number_total             10249
_reflns_number_gt                8489
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0731P)²+27.3416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(4)
_refine_ls_number_reflns         10249
_refine_ls_number_parameters     752
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.1370
_refine_ls_wR_factor_ref         0.3306
_refine_ls_wR_factor_gt          0.3205
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4520(5) 0.2229(3) 0.2232(4) 0.0236(14) Uani 1 1 d . . .
O2 O 0.3703(7) 0.3089(4) 0.3005(5) 0.0401(18) Uani 1 1 d . . .
O3 O 1.0917(6) 0.2256(3) 0.7231(4) 0.0269(14) Uani 1 1 d . . .
O4 O 1.1630(7) 0.1322(4) 0.7924(5) 0.0374(18) Uani 1 1 d . . .
N1 N 0.7017(8) 0.3351(4) 0.4282(4) 0.0251(18) Uani 1 1 d . . .
N2 N 0.8279(8) 0.1112(4) 0.9199(5) 0.0292(19) Uani 1 1 d . . .
N3 N 0.8072(8) -0.0044(4) 0.6507(5) 0.0282(19) Uani 1 1 d . . .
C1 C 0.4189(12) 0.3012(5) 0.0241(7) 0.039(3) Uani 1 1 d . . .
H32 H 0.4199 0.3256 0.0799 0.059 Uiso 1 1 calc R . .
H31 H 0.3337 0.3039 -0.0014 0.059 Uiso 1 1 calc R . .
H1 H 0.4804 0.3224 -0.0156 0.059 Uiso 1 1 calc R . .
C2 C 0.4544(10) 0.2264(5) 0.0386(6) 0.034(2) Uani 1 1 d . . .
H30 H 0.5356 0.2261 0.0725 0.041 Uiso 1 1 calc R . .
C3 C 0.3587(8) 0.1843(5) 0.0900(5) 0.0208(19) Uani 1 1 d . . .
H33 H 0.3976 0.1380 0.0983 0.025 Uiso 1 1 calc R . .
C4 C 0.3320(9) 0.2118(5) 0.1794(6) 0.028(2) Uani 1 1 d . . .
H26 H 0.2897 0.2574 0.1726 0.033 Uiso 1 1 calc R . .
C5 C 0.4590(9) 0.2720(4) 0.2817(5) 0.0204(19) Uani 1 1 d . . .
C6 C 0.5849(10) 0.2754(5) 0.3227(6) 0.029(2) Uani 1 1 d . . .
H25 H 0.6500 0.2568 0.2816 0.034 Uiso 1 1 calc R . .
C7 C 0.6237(9) 0.3497(5) 0.3510(5) 0.022(2) Uani 1 1 d . . .
H11 H 0.5459 0.3754 0.3692 0.027 Uiso 1 1 calc R . .
C8 C 0.6867(9) 0.3875(5) 0.2776(6) 0.025(2) Uani 1 1 d . . .
C9 C 0.8174(9) 0.3787(5) 0.2455(6) 0.025(2) Uani 1 1 d . . .
C10 C 0.9211(8) 0.3428(5) 0.2709(6) 0.0235(19) Uiso 1 1 d . . .
H16 H 0.9172 0.3150 0.3216 0.028 Uiso 1 1 calc R . .
C11 C 1.0338(9) 0.3463(5) 0.2231(7) 0.030(2) Uani 1 1 d . . .
H17 H 1.1068 0.3220 0.2425 0.036 Uiso 1 1 calc R . .
C12 C 1.0396(10) 0.3846(6) 0.1485(7) 0.035(2) Uani 1 1 d . . .
H2 H 1.1158 0.3851 0.1154 0.042 Uiso 1 1 calc R . .
C13 C 0.1442(9) 0.1246(5) 0.0972(6) 0.030(2) Uani 1 1 d . . .
H42 H 0.0623 0.1190 0.0663 0.036 Uiso 1 1 calc R . .
H3 H 0.1846 0.0789 0.1020 0.036 Uiso 1 1 calc R . .
C14 C 0.1206(10) 0.1532(5) 0.1871(6) 0.032(2) Uani 1 1 d . . .
H41 H 0.0747 0.1978 0.1804 0.039 Uiso 1 1 calc R . .
C15 C 0.2471(10) 0.1677(6) 0.2335(6) 0.034(2) Uani 1 1 d . . .
H36 H 0.2301 0.1908 0.2896 0.041 Uiso 1 1 calc R . .
H37 H 0.2906 0.1237 0.2460 0.041 Uiso 1 1 calc R . .
C16 C 0.5869(10) 0.2324(5) 0.4099(6) 0.030(2) Uani 1 1 d . . .
H24 H 0.5012 0.2362 0.4375 0.036 Uiso 1 1 calc R . .
C17 C 0.6771(10) 0.2705(5) 0.4636(6) 0.028(2) Uani 1 1 d . . .
C18 C 0.7713(9) 0.3745(5) 0.4848(6) 0.025(2) Uani 1 1 d . . .
C19 C 0.7927(10) 0.3304(4) 0.5594(6) 0.028(2) Uani 1 1 d . . .
C20 C 0.8691(10) 0.3576(5) 0.6273(6) 0.032(2) Uani 1 1 d . . .
H7 H 0.8894 0.3301 0.6764 0.038 Uiso 1 1 calc R . .
C21 C 0.9134(11) 0.4230(5) 0.6219(7) 0.039(3) Uani 1 1 d . . .
H6 H 0.9645 0.4404 0.6679 0.047 Uiso 1 1 calc R . .
C22 C 0.8860(12) 0.4657(6) 0.5506(7) 0.045(3) Uani 1 1 d . . .
H5 H 0.9165 0.5116 0.5498 0.054 Uiso 1 1 calc R . .
C23 C 0.8143(10) 0.4412(5) 0.4810(7) 0.035(2) Uani 1 1 d . . .
H4 H 0.7957 0.4695 0.4324 0.042 Uiso 1 1 calc R . .
C24 C 0.7389(9) 0.2668(5) 0.5453(6) 0.029(2) Uani 1 1 d . . .
C25 C 0.7329(11) 0.2061(5) 0.6048(5) 0.034(2) Uani 1 1 d . . .
H8 H 0.7075 0.2211 0.6631 0.051 Uiso 1 1 calc R . .
H9 H 0.8167 0.1843 0.6078 0.051 Uiso 1 1 calc R . .
H10 H 0.6707 0.1731 0.5824 0.051 Uiso 1 1 calc R . .
C26 C 0.8232(9) 0.4184(4) 0.1675(6) 0.025(2) Uani 1 1 d . . .
N27 N 0.7102(8) 0.4510(4) 0.1567(5) 0.0281(18) Uani 1 1 d . . .
C28 C 0.6290(10) 0.4312(5) 0.2231(7) 0.032(2) Uani 1 1 d . . .
H12 H 0.5438 0.4466 0.2291 0.038 Uiso 1 1 calc R . .
C29 C 0.6794(14) 0.5006(5) 0.0896(6) 0.047(3) Uani 1 1 d . . .
H15 H 0.6992 0.4812 0.0324 0.070 Uiso 1 1 calc R . .
H13 H 0.7295 0.5424 0.0987 0.070 Uiso 1 1 calc R . .
H14 H 0.5887 0.5117 0.0925 0.070 Uiso 1 1 calc R . .
C30 C 0.9353(12) 0.4227(5) 0.1207(6) 0.041(3) Uani 1 1 d . . .
H18 H 0.9409 0.4511 0.0706 0.050 Uiso 1 1 calc R . .
C31 C 0.6146(10) 0.1550(5) 0.3937(6) 0.027(2) Uani 1 1 d . . .
C32 C 0.5227(12) 0.1111(7) 0.3888(7) 0.048(3) Uani 1 1 d . . .
H23 H 0.4388 0.1274 0.3982 0.058 Uiso 1 1 calc R . .
C33 C 0.5382(14) 0.0404(6) 0.3704(7) 0.048(3) Uani 1 1 d . . .
H22 H 0.4684 0.0098 0.3650 0.058 Uiso 1 1 calc R . .
C34 C 0.6651(14) 0.0190(6) 0.3609(8) 0.052(3) Uani 1 1 d . . .
H21 H 0.6821 -0.0283 0.3512 0.062 Uiso 1 1 calc R . .
C35 C 0.7633(14) 0.0633(5) 0.3650(7) 0.050(3) Uani 1 1 d . . .
H20 H 0.8476 0.0476 0.3556 0.060 Uiso 1 1 calc R . .
C36 C 0.7403(11) 0.1329(6) 0.3833(8) 0.043(3) Uani 1 1 d . . .
H19 H 0.8088 0.1643 0.3884 0.052 Uiso 1 1 calc R . .
C37 C 0.4829(10) 0.1932(6) -0.0500(6) 0.037(3) Uani 1 1 d . . .
H29 H 0.5332 0.2248 -0.0856 0.056 Uiso 1 1 calc R . .
H28 H 0.4028 0.1828 -0.0799 0.056 Uiso 1 1 calc R . .
H27 H 0.5308 0.1506 -0.0411 0.056 Uiso 1 1 calc R . .
C38 C 0.2303(10) 0.1725(5) 0.0453(7) 0.036(3) Uani 1 1 d . . .
H34 H 0.1870 0.2171 0.0375 0.044 Uiso 1 1 calc R . .
H35 H 0.2450 0.1526 -0.0131 0.044 Uiso 1 1 calc R . .
C39 C 0.0364(13) 0.1055(6) 0.2392(7) 0.047(3) Uani 1 1 d . . .
H38 H 0.0863 0.0661 0.2591 0.071 Uiso 1 1 calc R . .
H39 H -0.0338 0.0895 0.2026 0.071 Uiso 1 1 calc R . .
H40 H 0.0024 0.1301 0.2897 0.071 Uiso 1 1 calc R . .
C40 C 0.4837(9) 0.0609(5) 0.6503(6) 0.031(2) Uani 1 1 d . . .
H43 H 0.4055 0.0604 0.6194 0.037 Uiso 1 1 calc R . .
C41 C 0.4908(11) 0.1012(5) 0.7266(7) 0.037(3) Uani 1 1 d . . .
H62 H 0.4182 0.1250 0.7475 0.045 Uiso 1 1 calc R . .
C42 C 0.6050(9) 0.1054(5) 0.7698(6) 0.029(2) Uiso 1 1 d . . .
H60 H 0.6101 0.1341 0.8195 0.035 Uiso 1 1 calc R . .
C43 C 0.7147(9) 0.0694(4) 0.7443(6) 0.023(2) Uani 1 1 d . . .
C44 C 0.8379(8) 0.0605(4) 0.7731(6) 0.0211(19) Uani 1 1 d . . .
C45 C 0.9069(9) 0.0969(5) 0.8427(6) 0.027(2) Uani 1 1 d . . .
H67 H 0.9830 0.0695 0.8604 0.033 Uiso 1 1 calc R . .
C46 C 0.9488(9) 0.1710(5) 0.8189(6) 0.025(2) Uani 1 1 d . . .
H68 H 0.8851 0.1928 0.7791 0.030 Uiso 1 1 calc R . .
C47 C 1.0795(9) 0.1711(5) 0.7771(6) 0.025(2) Uani 1 1 d . . .
C48 C 1.2093(8) 0.2349(5) 0.6802(5) 0.023(2) Uani 1 1 d . . .
H69 H 1.2526 0.1894 0.6748 0.027 Uiso 1 1 calc R . .
C49 C 1.2942(10) 0.2837(6) 0.7346(6) 0.036(2) Uani 1 1 d . . .
H78 H 1.2500 0.3281 0.7422 0.043 Uiso 1 1 calc R . .
H77 H 1.3080 0.2636 0.7930 0.043 Uiso 1 1 calc R . .
C50 C 1.4231(9) 0.2961(5) 0.6909(6) 0.032(2) Uani 1 1 d . . .
H76 H 1.4673 0.2508 0.6875 0.039 Uiso 1 1 calc R . .
C51 C 1.5053(11) 0.3429(6) 0.7451(8) 0.044(3) Uani 1 1 d . . .
H44 H 1.4590 0.3854 0.7575 0.067 Uiso 1 1 calc R . .
H71 H 1.5833 0.3536 0.7132 0.067 Uiso 1 1 calc R . .
H70 H 1.5270 0.3200 0.8000 0.067 Uiso 1 1 calc R . .
C52 C 1.1308(12) 0.1466(6) 0.5243(9) 0.055(3) Uani 1 1 d . . .
H84 H 1.1977 0.1446 0.4801 0.082 Uiso 1 1 calc R . .
H83 H 1.0571 0.1201 0.5045 0.082 Uiso 1 1 calc R . .
H45 H 1.1626 0.1273 0.5790 0.082 Uiso 1 1 calc R . .
C53 C 1.0916(10) 0.2209(5) 0.5387(6) 0.034(2) Uani 1 1 d . . .
H79 H 1.0113 0.2206 0.5734 0.041 Uiso 1 1 calc R . .
C54 C 1.1915(8) 0.2651(5) 0.5903(6) 0.025(2) Uani 1 1 d . . .
H46 H 1.1540 0.3118 0.5980 0.030 Uiso 1 1 calc R . .
C55 C 0.7568(9) 0.0724(5) 0.9766(6) 0.024(2) Uani 1 1 d . . .
C56 C 0.7386(9) 0.1132(5) 1.0525(5) 0.026(2) Uani 1 1 d . . .
C57 C 0.8042(8) 0.1762(5) 1.0403(5) 0.022(2) Uani 1 1 d . . .
C58 C 0.8574(8) 0.1738(5) 0.9608(5) 0.024(2) Uani 1 1 d . . .
C59 C 0.9554(10) 0.2110(5) 0.9073(6) 0.028(2) Uani 1 1 d . . .
H47 H 1.0407 0.2024 0.9339 0.034 Uiso 1 1 calc R . .
C60 C 0.9391(9) 0.2866(5) 0.8969(6) 0.026(2) Uani 1 1 d . . .
C61 C 1.0423(14) 0.3306(5) 0.8983(7) 0.048(3) Uani 1 1 d . . .
H52 H 1.1246 0.3120 0.9080 0.058 Uiso 1 1 calc R . .
C62 C 1.0303(15) 0.4004(6) 0.8862(7) 0.054(4) Uani 1 1 d . . .
H51 H 1.1029 0.4293 0.8875 0.065 Uiso 1 1 calc R . .
C63 C 0.9089(14) 0.4280(6) 0.8720(7) 0.048(3) Uani 1 1 d . . .
H50 H 0.8989 0.4757 0.8615 0.058 Uiso 1 1 calc R . .
C64 C 0.8042(15) 0.3856(6) 0.8733(7) 0.053(3) Uani 1 1 d . . .
H49 H 0.7220 0.4047 0.8653 0.063 Uiso 1 1 calc R . .
C65 C 0.8165(10) 0.3156(5) 0.8859(6) 0.034(2) Uani 1 1 d . . .
H48 H 0.7432 0.2871 0.8873 0.040 Uiso 1 1 calc R . .
C66 C 0.8076(11) 0.2347(6) 1.1048(6) 0.039(3) Uani 1 1 d . . .
H53 H 0.7329 0.2639 1.0964 0.059 Uiso 1 1 calc R . .
H54 H 0.8848 0.2618 1.0958 0.059 Uiso 1 1 calc R . .
H55 H 0.8073 0.2162 1.1641 0.059 Uiso 1 1 calc R . .
C67 C 0.6640(9) 0.0855(5) 1.1212(7) 0.032(2) Uani 1 1 d . . .
H59 H 0.6482 0.1118 1.1720 0.039 Uiso 1 1 calc R . .
C68 C 0.6145(10) 0.0198(5) 1.1137(7) 0.036(2) Uani 1 1 d . . .
H56 H 0.5663 0.0003 1.1597 0.043 Uiso 1 1 calc R . .
C69 C 0.6364(9) -0.0166(5) 1.0387(7) 0.032(2) Uani 1 1 d . . .
H58 H 0.6019 -0.0615 1.0352 0.038 Uiso 1 1 calc R . .
C70 C 0.7034(9) 0.0065(5) 0.9691(7) 0.032(2) Uani 1 1 d . . .
H57 H 0.7138 -0.0205 0.9180 0.038 Uiso 1 1 calc R . .
C71 C 0.8915(8) 0.0151(4) 0.7155(5) 0.0202(19) Uani 1 1 d . . .
H66 H 0.9764 -0.0012 0.7197 0.024 Uiso 1 1 calc R . .
C72 C 0.6995(9) 0.0274(5) 0.6664(6) 0.027(2) Uiso 1 1 d . . .
C73 C 0.5795(10) 0.0233(5) 0.6186(6) 0.029(2) Uani 1 1 d . . .
H61 H 0.5702 -0.0043 0.5681 0.035 Uiso 1 1 calc R . .
C74 C 0.8329(11) -0.0559(5) 0.5857(6) 0.034(2) Uani 1 1 d . . .
H63 H 0.8209 -0.0362 0.5276 0.051 Uiso 1 1 calc R . .
H64 H 0.7746 -0.0946 0.5935 0.051 Uiso 1 1 calc R . .
H65 H 0.9207 -0.0720 0.5918 0.051 Uiso 1 1 calc R . .
C75 C 1.4064(9) 0.3215(5) 0.5995(6) 0.026(2) Uani 1 1 d . . .
H74 H 1.4906 0.3241 0.5711 0.032 Uiso 1 1 calc R . .
H75 H 1.3705 0.3684 0.6011 0.032 Uiso 1 1 calc R . .
C76 C 1.3166(9) 0.2741(5) 0.5435(6) 0.028(2) Uani 1 1 d . . .
H72 H 1.3019 0.2952 0.4858 0.034 Uiso 1 1 calc R . .
H73 H 1.3573 0.2289 0.5345 0.034 Uiso 1 1 calc R . .
C77 C 1.0623(10) 0.2558(6) 0.4513(7) 0.036(2) Uani 1 1 d . . .
H82 H 0.9828 0.2374 0.4277 0.054 Uiso 1 1 calc R . .
H81 H 1.1317 0.2469 0.4104 0.054 Uiso 1 1 calc R . .
H80 H 1.0537 0.3053 0.4602 0.054 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
O1 C5 1.316(10) . ?
O1 C4 1.447(11) . ?
O2 C5 1.212(11) . ?
O3 C47 1.354(11) . ?
O3 C48 1.415(10) . ?
O4 C47 1.185(11) . ?
N1 C18 1.372(12) . ?
N1 C17 1.395(12) . ?
N1 C7 1.471(11) . ?
N2 C55 1.376(12) . ?
N2 C58 1.408(12) . ?
N2 C45 1.476(12) . ?
N3 C72 1.315(12) . ?
N3 C71 1.386(11) . ?
N3 C74 1.443(12) . ?
C1 C2 1.522(14) . ?
C1 H32 0.9800 . ?
C1 H31 0.9800 . ?
C1 H1 0.9800 . ?
C2 C3 1.521(13) . ?
C2 C37 1.537(13) . ?
C2 H30 1.0000 . ?
C3 C4 1.502(12) . ?
C3 C38 1.532(12) . ?
C3 H33 1.0000 . ?
C4 C15 1.493(14) . ?
C4 H26 1.0000 . ?
C5 C6 1.468(13) . ?
C6 C7 1.567(13) . ?
C6 C16 1.581(12) . ?
C6 H25 1.0000 . ?
C7 C8 1.501(12) . ?
C7 H11 1.0000 . ?
C8 C28 1.341(14) . ?
C8 C9 1.471(13) . ?
C9 C10 1.353(13) . ?
C9 C26 1.429(13) . ?
C10 C11 1.397(13) . ?
C10 H16 0.9500 . ?
C11 C12 1.369(14) . ?
C11 H17 0.9500 . ?
C12 C30 1.394(16) . ?
C12 H2 0.9500 . ?
C13 C14 1.511(13) . ?
C13 C38 1.526(14) . ?
C13 H42 0.9900 . ?
C13 H3 0.9900 . ?
C14 C39 1.513(15) . ?
C14 C15 1.537(14) . ?
C14 H41 1.0000 . ?
C15 H36 0.9900 . ?
C15 H37 0.9900 . ?
C16 C17 1.461(14) . ?
C16 C31 1.556(14) . ?
C16 H24 1.0000 . ?
C17 C24 1.417(13) . ?
C18 C23 1.379(14) . ?
C18 C19 1.449(13) . ?
C19 C24 1.381(14) . ?
C19 C20 1.420(14) . ?
C20 C21 1.361(15) . ?
C20 H7 0.9500 . ?
C21 C22 1.408(15) . ?
C21 H6 0.9500 . ?
C22 C23 1.393(16) . ?
C22 H5 0.9500 . ?
C23 H4 0.9500 . ?
C24 C25 1.496(13) . ?
C25 H8 0.9800 . ?
C25 H9 0.9800 . ?
C25 H10 0.9800 . ?
C26 N27 1.359(13) . ?
C26 C30 1.384(15) . ?
N27 C28 1.386(13) . ?
N27 C29 1.449(12) . ?
C28 H12 0.9500 . ?
C29 H15 0.9800 . ?
C29 H13 0.9800 . ?
C29 H14 0.9800 . ?
C30 H18 0.9500 . ?
C31 C32 1.294(15) . ?
C31 C36 1.401(15) . ?
C32 C33 1.417(17) . ?
C32 H23 0.9500 . ?
C33 C34 1.407(19) . ?
C33 H22 0.9500 . ?
C34 C35 1.349(18) . ?
C34 H21 0.9500 . ?
C35 C36 1.406(15) . ?
C35 H20 0.9500 . ?
C36 H19 0.9500 . ?
C37 H29 0.9800 . ?
C37 H28 0.9800 . ?
C37 H27 0.9800 . ?
C38 H34 0.9900 . ?
C38 H35 0.9900 . ?
C39 H38 0.9800 . ?
C39 H39 0.9800 . ?
C39 H40 0.9800 . ?
C40 C73 1.338(14) . ?
C40 C41 1.414(15) . ?
C40 H43 0.9500 . ?
C41 C42 1.376(14) . ?
C41 H62 0.9500 . ?
C42 C43 1.407(14) . ?
C42 H60 0.9500 . ?
C43 C44 1.380(13) . ?
C43 C72 1.459(13) . ?
C44 C71 1.374(12) . ?
C44 C45 1.475(13) . ?
C45 C46 1.555(13) . ?
C45 H67 1.0000 . ?
C46 C47 1.519(13) . ?
C46 C59 1.567(13) . ?
C46 H68 1.0000 . ?
C48 C54 1.514(12) . ?
C48 C49 1.550(14) . ?
C48 H69 1.0000 . ?
C49 C50 1.533(14) . ?
C49 H78 0.9900 . ?
C49 H77 0.9900 . ?
C50 C75 1.500(13) . ?
C50 C51 1.508(15) . ?
C50 H76 1.0000 . ?
C51 H44 0.9800 . ?
C51 H71 0.9800 . ?
C51 H70 0.9800 . ?
C52 C53 1.522(16) . ?
C52 H84 0.9800 . ?
C52 H83 0.9800 . ?
C52 H45 0.9800 . ?
C53 C77 1.536(13) . ?
C53 C54 1.572(14) . ?
C53 H79 1.0000 . ?
C54 C76 1.511(13) . ?
C54 H46 1.0000 . ?
C55 C70 1.408(13) . ?
C55 C56 1.424(13) . ?
C56 C67 1.422(14) . ?
C56 C57 1.423(13) . ?
C57 C58 1.344(12) . ?
C57 C66 1.511(14) . ?
C58 C59 1.506(13) . ?
C59 C60 1.494(13) . ?
C59 H47 1.0000 . ?
C60 C61 1.385(16) . ?
C60 C65 1.418(14) . ?
C61 C62 1.380(16) . ?
C61 H52 0.9500 . ?
C62 C63 1.403(19) . ?
C62 H51 0.9500 . ?
C63 C64 1.378(19) . ?
C63 H50 0.9500 . ?
C64 C65 1.385(16) . ?
C64 H49 0.9500 . ?
C65 H48 0.9500 . ?
C66 H53 0.9800 . ?
C66 H54 0.9800 . ?
C66 H55 0.9800 . ?
C67 C68 1.387(14) . ?
C67 H59 0.9500 . ?
C68 C69 1.373(15) . ?
C68 H56 0.9500 . ?
C69 C70 1.358(15) . ?
C69 H58 0.9500 . ?
C70 H57 0.9500 . ?
C71 H66 0.9500 . ?
C72 C73 1.463(13) . ?
C73 H61 0.9500 . ?
C74 H63 0.9800 . ?
C74 H64 0.9800 . ?
C74 H65 0.9800 . ?
C75 C76 1.577(14) . ?
C75 H74 0.9900 . ?
C75 H75 0.9900 . ?
C76 H72 0.9900 . ?
C76 H73 0.9900 . ?
C77 H82 0.9800 . ?
C77 H81 0.9800 . ?
C77 H80 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O1 C4 118.3(7) . . ?
C47 O3 C48 117.9(7) . . ?
C18 N1 C17 110.9(7) . . ?
C18 N1 C7 134.5(8) . . ?
C17 N1 C7 112.7(8) . . ?
C55 N2 C58 108.3(7) . . ?
C55 N2 C45 135.4(8) . . ?
C58 N2 C45 113.5(7) . . ?
C72 N3 C71 106.9(7) . . ?
C72 N3 C74 128.1(8) . . ?
C71 N3 C74 124.6(8) . . ?
C2 C1 H32 109.5 . . ?
C2 C1 H31 109.5 . . ?
H32 C1 H31 109.5 . . ?
C2 C1 H1 109.5 . . ?
H32 C1 H1 109.5 . . ?
H31 C1 H1 109.5 . . ?
C3 C2 C1 115.5(8) . . ?
C3 C2 C37 111.2(9) . . ?
C1 C2 C37 108.8(8) . . ?
C3 C2 H30 107.0 . . ?
C1 C2 H30 107.0 . . ?
C37 C2 H30 107.0 . . ?
C4 C3 C2 114.0(8) . . ?
C4 C3 C38 107.4(8) . . ?
C2 C3 C38 115.7(8) . . ?
C4 C3 H33 106.4 . . ?
C2 C3 H33 106.4 . . ?
C38 C3 H33 106.4 . . ?
O1 C4 C15 110.5(8) . . ?
O1 C4 C3 108.4(7) . . ?
C15 C4 C3 114.5(8) . . ?
O1 C4 H26 107.7 . . ?
C15 C4 H26 107.7 . . ?
C3 C4 H26 107.7 . . ?
O2 C5 O1 123.5(8) . . ?
O2 C5 C6 124.5(8) . . ?
O1 C5 C6 112.0(7) . . ?
C5 C6 C7 113.3(8) . . ?
C5 C6 C16 110.6(8) . . ?
C7 C6 C16 104.6(7) . . ?
C5 C6 H25 109.4 . . ?
C7 C6 H25 109.4 . . ?
C16 C6 H25 109.4 . . ?
N1 C7 C8 117.0(8) . . ?
N1 C7 C6 100.9(7) . . ?
C8 C7 C6 111.1(7) . . ?
N1 C7 H11 109.1 . . ?
C8 C7 H11 109.1 . . ?
C6 C7 H11 109.1 . . ?
C28 C8 C9 106.8(8) . . ?
C28 C8 C7 125.5(9) . . ?
C9 C8 C7 127.5(8) . . ?
C10 C9 C26 119.1(8) . . ?
C10 C9 C8 135.9(9) . . ?
C26 C9 C8 105.0(8) . . ?
C9 C10 C11 120.6(9) . . ?
C9 C10 H16 119.7 . . ?
C11 C10 H16 119.7 . . ?
C12 C11 C10 120.3(10) . . ?
C12 C11 H17 119.8 . . ?
C10 C11 H17 119.8 . . ?
C11 C12 C30 120.8(10) . . ?
C11 C12 H2 119.6 . . ?
C30 C12 H2 119.6 . . ?
C14 C13 C38 110.5(8) . . ?
C14 C13 H42 109.6 . . ?
C38 C13 H42 109.6 . . ?
C14 C13 H3 109.6 . . ?
C38 C13 H3 109.6 . . ?
H42 C13 H3 108.1 . . ?
C13 C14 C39 110.7(8) . . ?
C13 C14 C15 110.4(9) . . ?
C39 C14 C15 112.0(9) . . ?
C13 C14 H41 107.8 . . ?
C39 C14 H41 107.8 . . ?
C15 C14 H41 107.8 . . ?
C4 C15 C14 111.5(8) . . ?
C4 C15 H36 109.3 . . ?
C14 C15 H36 109.3 . . ?
C4 C15 H37 109.3 . . ?
C14 C15 H37 109.3 . . ?
H36 C15 H37 108.0 . . ?
C17 C16 C31 117.5(8) . . ?
C17 C16 C6 102.5(8) . . ?
C31 C16 C6 112.4(7) . . ?
C17 C16 H24 108.0 . . ?
C31 C16 H24 108.0 . . ?
C6 C16 H24 108.0 . . ?
N1 C17 C24 107.9(8) . . ?
N1 C17 C16 111.1(8) . . ?
C24 C17 C16 140.6(9) . . ?
N1 C18 C23 132.5(9) . . ?
N1 C18 C19 104.6(8) . . ?
C23 C18 C19 122.8(9) . . ?
C24 C19 C20 133.0(9) . . ?
C24 C19 C18 110.2(9) . . ?
C20 C19 C18 116.6(8) . . ?
C21 C20 C19 119.9(10) . . ?
C21 C20 H7 120.0 . . ?
C19 C20 H7 120.0 . . ?
C20 C21 C22 122.2(10) . . ?
C20 C21 H6 118.9 . . ?
C22 C21 H6 118.9 . . ?
C23 C22 C21 120.3(10) . . ?
C23 C22 H5 119.8 . . ?
C21 C22 H5 119.8 . . ?
C18 C23 C22 118.0(10) . . ?
C18 C23 H4 121.0 . . ?
C22 C23 H4 121.0 . . ?
C19 C24 C17 106.3(9) . . ?
C19 C24 C25 129.2(8) . . ?
C17 C24 C25 124.3(9) . . ?
C24 C25 H8 109.5 . . ?
C24 C25 H9 109.5 . . ?
H8 C25 H9 109.5 . . ?
C24 C25 H10 109.5 . . ?
H8 C25 H10 109.5 . . ?
H9 C25 H10 109.5 . . ?
N27 C26 C30 130.8(9) . . ?
N27 C26 C9 108.6(8) . . ?
C30 C26 C9 120.4(9) . . ?
C26 N27 C28 108.6(8) . . ?
C26 N27 C29 126.5(9) . . ?
C28 N27 C29 124.8(9) . . ?
C8 C28 N27 111.0(9) . . ?
C8 C28 H12 124.5 . . ?
N27 C28 H12 124.5 . . ?
N27 C29 H15 109.5 . . ?
N27 C29 H13 109.5 . . ?
H15 C29 H13 109.5 . . ?
N27 C29 H14 109.5 . . ?
H15 C29 H14 109.5 . . ?
H13 C29 H14 109.5 . . ?
C26 C30 C12 118.7(9) . . ?
C26 C30 H18 120.7 . . ?
C12 C30 H18 120.7 . . ?
C32 C31 C36 119.7(11) . . ?
C32 C31 C16 120.7(11) . . ?
C36 C31 C16 119.6(8) . . ?
C31 C32 C33 124.7(13) . . ?
C31 C32 H23 117.6 . . ?
C33 C32 H23 117.6 . . ?
C34 C33 C32 114.8(12) . . ?
C34 C33 H22 122.6 . . ?
C32 C33 H22 122.6 . . ?
C35 C34 C33 122.2(11) . . ?
C35 C34 H21 118.9 . . ?
C33 C34 H21 118.9 . . ?
C34 C35 C36 119.7(13) . . ?
C34 C35 H20 120.2 . . ?
C36 C35 H20 120.2 . . ?
C31 C36 C35 118.9(11) . . ?
C31 C36 H19 120.6 . . ?
C35 C36 H19 120.6 . . ?
C2 C37 H29 109.5 . . ?
C2 C37 H28 109.5 . . ?
H29 C37 H28 109.5 . . ?
C2 C37 H27 109.5 . . ?
H29 C37 H27 109.5 . . ?
H28 C37 H27 109.5 . . ?
C13 C38 C3 112.5(8) . . ?
C13 C38 H34 109.1 . . ?
C3 C38 H34 109.1 . . ?
C13 C38 H35 109.1 . . ?
C3 C38 H35 109.1 . . ?
H34 C38 H35 107.8 . . ?
C14 C39 H38 109.5 . . ?
C14 C39 H39 109.5 . . ?
H38 C39 H39 109.5 . . ?
C14 C39 H40 109.5 . . ?
H38 C39 H40 109.5 . . ?
H39 C39 H40 109.5 . . ?
C73 C40 C41 124.5(9) . . ?
C73 C40 H43 117.7 . . ?
C41 C40 H43 117.7 . . ?
C42 C41 C40 118.6(10) . . ?
C42 C41 H62 120.7 . . ?
C40 C41 H62 120.7 . . ?
C41 C42 C43 123.7(10) . . ?
C41 C42 H60 118.2 . . ?
C43 C42 H60 118.2 . . ?
C44 C43 C42 138.1(9) . . ?
C44 C43 C72 107.2(8) . . ?
C42 C43 C72 114.7(9) . . ?
C71 C44 C43 105.1(8) . . ?
C71 C44 C45 125.1(8) . . ?
C43 C44 C45 129.4(8) . . ?
C44 C45 N2 113.4(8) . . ?
C44 C45 C46 114.6(7) . . ?
N2 C45 C46 100.0(7) . . ?
C44 C45 H67 109.5 . . ?
N2 C45 H67 109.5 . . ?
C46 C45 H67 109.5 . . ?
C47 C46 C45 111.0(8) . . ?
C47 C46 C59 109.0(7) . . ?
C45 C46 C59 105.7(7) . . ?
C47 C46 H68 110.4 . . ?
C45 C46 H68 110.4 . . ?
C59 C46 H68 110.4 . . ?
O4 C47 O3 123.7(9) . . ?
O4 C47 C46 125.9(9) . . ?
O3 C47 C46 110.2(7) . . ?
O3 C48 C54 111.6(7) . . ?
O3 C48 C49 109.3(7) . . ?
C54 C48 C49 108.9(8) . . ?
O3 C48 H69 109.0 . . ?
C54 C48 H69 109.0 . . ?
C49 C48 H69 109.0 . . ?
C50 C49 C48 111.8(8) . . ?
C50 C49 H78 109.3 . . ?
C48 C49 H78 109.3 . . ?
C50 C49 H77 109.3 . . ?
C48 C49 H77 109.3 . . ?
H78 C49 H77 107.9 . . ?
C75 C50 C51 112.6(9) . . ?
C75 C50 C49 111.0(8) . . ?
C51 C50 C49 111.2(9) . . ?
C75 C50 H76 107.2 . . ?
C51 C50 H76 107.2 . . ?
C49 C50 H76 107.2 . . ?
C50 C51 H44 109.5 . . ?
C50 C51 H71 109.5 . . ?
H44 C51 H71 109.5 . . ?
C50 C51 H70 109.5 . . ?
H44 C51 H70 109.5 . . ?
H71 C51 H70 109.5 . . ?
C53 C52 H84 109.5 . . ?
C53 C52 H83 109.5 . . ?
H84 C52 H83 109.5 . . ?
C53 C52 H45 109.5 . . ?
H84 C52 H45 109.5 . . ?
H83 C52 H45 109.5 . . ?
C52 C53 C77 110.4(9) . . ?
C52 C53 C54 114.4(8) . . ?
C77 C53 C54 109.4(8) . . ?
C52 C53 H79 107.4 . . ?
C77 C53 H79 107.4 . . ?
C54 C53 H79 107.4 . . ?
C76 C54 C48 111.8(8) . . ?
C76 C54 C53 114.0(8) . . ?
C48 C54 C53 109.2(7) . . ?
C76 C54 H46 107.1 . . ?
C48 C54 H46 107.1 . . ?
C53 C54 H46 107.1 . . ?
N2 C55 C70 131.9(9) . . ?
N2 C55 C56 106.6(7) . . ?
C70 C55 C56 121.5(9) . . ?
C67 C56 C57 134.0(9) . . ?
C67 C56 C55 118.1(9) . . ?
C57 C56 C55 107.9(8) . . ?
C58 C57 C56 107.0(9) . . ?
C58 C57 C66 127.8(9) . . ?
C56 C57 C66 125.2(8) . . ?
C57 C58 N2 110.1(8) . . ?
C57 C58 C59 140.0(9) . . ?
N2 C58 C59 108.9(8) . . ?
C60 C59 C58 117.0(8) . . ?
C60 C59 C46 113.2(7) . . ?
C58 C59 C46 101.8(7) . . ?
C60 C59 H47 108.1 . . ?
C58 C59 H47 108.1 . . ?
C46 C59 H47 108.1 . . ?
C61 C60 C65 118.0(9) . . ?
C61 C60 C59 121.3(10) . . ?
C65 C60 C59 120.7(9) . . ?
C60 C61 C62 122.5(13) . . ?
C60 C61 H52 118.8 . . ?
C62 C61 H52 118.8 . . ?
C61 C62 C63 118.8(12) . . ?
C61 C62 H51 120.6 . . ?
C63 C62 H51 120.6 . . ?
C64 C63 C62 119.8(11) . . ?
C64 C63 H50 120.1 . . ?
C62 C63 H50 120.1 . . ?
C63 C64 C65 121.3(13) . . ?
C63 C64 H49 119.4 . . ?
C65 C64 H49 119.4 . . ?
C64 C65 C60 119.6(11) . . ?
C64 C65 H48 120.2 . . ?
C60 C65 H48 120.2 . . ?
C57 C66 H53 109.5 . . ?
C57 C66 H54 109.5 . . ?
H53 C66 H54 109.5 . . ?
C57 C66 H55 109.5 . . ?
H53 C66 H55 109.5 . . ?
H54 C66 H55 109.5 . . ?
C68 C67 C56 119.8(9) . . ?
C68 C67 H59 120.1 . . ?
C56 C67 H59 120.1 . . ?
C69 C68 C67 118.8(10) . . ?
C69 C68 H56 120.6 . . ?
C67 C68 H56 120.6 . . ?
C70 C69 C68 125.3(10) . . ?
C70 C69 H58 117.3 . . ?
C68 C69 H58 117.3 . . ?
C69 C70 C55 116.4(9) . . ?
C69 C70 H57 121.8 . . ?
C55 C70 H57 121.8 . . ?
C44 C71 N3 112.1(8) . . ?
C44 C71 H66 124.0 . . ?
N3 C71 H66 124.0 . . ?
N3 C72 C43 108.7(8) . . ?
N3 C72 C73 128.8(9) . . ?
C43 C72 C73 122.5(9) . . ?
C40 C73 C72 116.0(8) . . ?
C40 C73 H61 122.0 . . ?
C72 C73 H61 122.0 . . ?
N3 C74 H63 109.5 . . ?
N3 C74 H64 109.5 . . ?
H63 C74 H64 109.5 . . ?
N3 C74 H65 109.5 . . ?
H63 C74 H65 109.5 . . ?
H64 C74 H65 109.5 . . ?
C50 C75 C76 112.8(8) . . ?
C50 C75 H74 109.0 . . ?
C76 C75 H74 109.0 . . ?
C50 C75 H75 109.0 . . ?
C76 C75 H75 109.0 . . ?
H74 C75 H75 107.8 . . ?
C54 C76 C75 109.3(7) . . ?
C54 C76 H72 109.8 . . ?
C75 C76 H72 109.8 . . ?
C54 C76 H73 109.8 . . ?
C75 C76 H73 109.8 . . ?
H72 C76 H73 108.3 . . ?
C53 C77 H82 109.5 . . ?
C53 C77 H81 109.5 . . ?
H82 C77 H81 109.5 . . ?
C53 C77 H80 109.5 . . ?
H82 C77 H80 109.5 . . ?
H81 C77 H80 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
C1 C2 C3 C4 -58.7(11) . . . . ?
C37 C2 C3 C4 176.7(8) . . . . ?
C1 C2 C3 C38 66.6(11) . . . . ?
C37 C2 C3 C38 -58.0(11) . . . . ?
C5 O1 C4 C15 -83.5(10) . . . . ?
C5 O1 C4 C3 150.2(8) . . . . ?
C2 C3 C4 O1 -51.0(10) . . . . ?
C38 C3 C4 O1 179.5(7) . . . . ?
C2 C3 C4 C15 -174.8(8) . . . . ?
C38 C3 C4 C15 55.7(10) . . . . ?
C4 O1 C5 O2 -0.5(13) . . . . ?
C4 O1 C5 C6 177.9(8) . . . . ?
O2 C5 C6 C7 -32.7(13) . . . . ?
O1 C5 C6 C7 148.9(7) . . . . ?
O2 C5 C6 C16 84.3(11) . . . . ?
O1 C5 C6 C16 -94.1(9) . . . . ?
C18 N1 C7 C8 56.4(13) . . . . ?
C17 N1 C7 C8 -141.3(8) . . . . ?
C18 N1 C7 C6 177.0(9) . . . . ?
C17 N1 C7 C6 -20.7(9) . . . . ?
C5 C6 C7 N1 148.1(7) . . . . ?
C16 C6 C7 N1 27.6(9) . . . . ?
C5 C6 C7 C8 -87.1(10) . . . . ?
C16 C6 C7 C8 152.4(8) . . . . ?
N1 C7 C8 C28 -148.2(9) . . . . ?
C6 C7 C8 C28 96.6(11) . . . . ?
N1 C7 C8 C9 38.9(13) . . . . ?
C6 C7 C8 C9 -76.2(11) . . . . ?
C28 C8 C9 C10 179.5(10) . . . . ?
C7 C8 C9 C10 -6.6(17) . . . . ?
C28 C8 C9 C26 -2.7(10) . . . . ?
C7 C8 C9 C26 171.2(8) . . . . ?
C26 C9 C10 C11 2.2(13) . . . . ?
C8 C9 C10 C11 179.8(10) . . . . ?
C9 C10 C11 C12 -1.9(14) . . . . ?
C10 C11 C12 C30 2.4(15) . . . . ?
C38 C13 C14 C39 -179.4(9) . . . . ?
C38 C13 C14 C15 -54.7(10) . . . . ?
O1 C4 C15 C14 -178.2(8) . . . . ?
C3 C4 C15 C14 -55.4(11) . . . . ?
C13 C14 C15 C4 53.2(11) . . . . ?
C39 C14 C15 C4 177.1(9) . . . . ?
C5 C6 C16 C17 -148.0(8) . . . . ?
C7 C6 C16 C17 -25.6(9) . . . . ?
C5 C6 C16 C31 84.9(10) . . . . ?
C7 C6 C16 C31 -152.8(8) . . . . ?
C18 N1 C17 C24 -2.9(11) . . . . ?
C7 N1 C17 C24 -169.5(7) . . . . ?
C18 N1 C17 C16 171.1(8) . . . . ?
C7 N1 C17 C16 4.6(10) . . . . ?
C31 C16 C17 N1 137.6(8) . . . . ?
C6 C16 C17 N1 13.7(10) . . . . ?
C31 C16 C17 C24 -51.4(17) . . . . ?
C6 C16 C17 C24 -175.2(12) . . . . ?
C17 N1 C18 C23 -177.3(10) . . . . ?
C7 N1 C18 C23 -14.8(17) . . . . ?
C17 N1 C18 C19 1.1(10) . . . . ?
C7 N1 C18 C19 163.6(9) . . . . ?
N1 C18 C19 C24 1.2(10) . . . . ?
C23 C18 C19 C24 179.8(9) . . . . ?
N1 C18 C19 C20 176.9(8) . . . . ?
C23 C18 C19 C20 -4.5(13) . . . . ?
C24 C19 C20 C21 177.4(10) . . . . ?
C18 C19 C20 C21 3.0(13) . . . . ?
C19 C20 C21 C22 0.0(16) . . . . ?
C20 C21 C22 C23 -1.8(18) . . . . ?
N1 C18 C23 C22 -179.0(10) . . . . ?
C19 C18 C23 C22 2.9(15) . . . . ?
C21 C22 C23 C18 0.3(17) . . . . ?
C20 C19 C24 C17 -177.7(10) . . . . ?
C18 C19 C24 C17 -2.9(11) . . . . ?
C20 C19 C24 C25 7.6(18) . . . . ?
C18 C19 C24 C25 -177.6(10) . . . . ?
N1 C17 C24 C19 3.5(11) . . . . ?
C16 C17 C24 C19 -167.7(12) . . . . ?
N1 C17 C24 C25 178.6(9) . . . . ?
C16 C17 C24 C25 7.3(19) . . . . ?
C10 C9 C26 N27 -178.3(8) . . . . ?
C8 C9 C26 N27 3.4(9) . . . . ?
C10 C9 C26 C30 -3.1(13) . . . . ?
C8 C9 C26 C30 178.7(8) . . . . ?
C30 C26 N27 C28 -177.5(10) . . . . ?
C9 C26 N27 C28 -2.8(10) . . . . ?
C30 C26 N27 C29 0.2(15) . . . . ?
C9 C26 N27 C29 174.8(9) . . . . ?
C9 C8 C28 N27 1.1(11) . . . . ?
C7 C8 C28 N27 -173.0(8) . . . . ?
C26 N27 C28 C8 1.1(11) . . . . ?
C29 N27 C28 C8 -176.6(9) . . . . ?
N27 C26 C30 C12 177.7(9) . . . . ?
C9 C26 C30 C12 3.6(14) . . . . ?
C11 C12 C30 C26 -3.3(15) . . . . ?
C17 C16 C31 C32 144.3(10) . . . . ?
C6 C16 C31 C32 -97.0(11) . . . . ?
C17 C16 C31 C36 -36.5(12) . . . . ?
C6 C16 C31 C36 82.2(11) . . . . ?
C36 C31 C32 C33 -2.2(17) . . . . ?
C16 C31 C32 C33 177.0(9) . . . . ?
C31 C32 C33 C34 2.6(16) . . . . ?
C32 C33 C34 C35 -2.9(17) . . . . ?
C33 C34 C35 C36 2.9(18) . . . . ?
C32 C31 C36 C35 1.9(16) . . . . ?
C16 C31 C36 C35 -177.3(10) . . . . ?
C34 C35 C36 C31 -2.3(18) . . . . ?
C14 C13 C38 C3 58.4(11) . . . . ?
C4 C3 C38 C13 -56.6(10) . . . . ?
C2 C3 C38 C13 174.8(8) . . . . ?
C73 C40 C41 C42 3.2(15) . . . . ?
C40 C41 C42 C43 -2.6(15) . . . . ?
C41 C42 C43 C44 -177.5(10) . . . . ?
C41 C42 C43 C72 1.0(14) . . . . ?
C42 C43 C44 C71 177.9(11) . . . . ?
C72 C43 C44 C71 -0.6(10) . . . . ?
C42 C43 C44 C45 -9.2(18) . . . . ?
C72 C43 C44 C45 172.2(9) . . . . ?
C71 C44 C45 N2 -148.9(9) . . . . ?
C43 C44 C45 N2 39.5(13) . . . . ?
C71 C44 C45 C46 97.1(11) . . . . ?
C43 C44 C45 C46 -74.4(12) . . . . ?
C55 N2 C45 C44 56.5(14) . . . . ?
C58 N2 C45 C44 -145.2(8) . . . . ?
C55 N2 C45 C46 178.9(10) . . . . ?
C58 N2 C45 C46 -22.8(9) . . . . ?
C44 C45 C46 C47 -89.4(9) . . . . ?
N2 C45 C46 C47 149.0(7) . . . . ?
C44 C45 C46 C59 152.6(8) . . . . ?
N2 C45 C46 C59 31.0(9) . . . . ?
C48 O3 C47 O4 2.6(13) . . . . ?
C48 O3 C47 C46 178.4(7) . . . . ?
C45 C46 C47 O4 -31.8(12) . . . . ?
C59 C46 C47 O4 84.1(11) . . . . ?
C45 C46 C47 O3 152.5(7) . . . . ?
C59 C46 C47 O3 -91.5(8) . . . . ?
C47 O3 C48 C54 145.9(8) . . . . ?
C47 O3 C48 C49 -93.6(9) . . . . ?
O3 C48 C49 C50 -179.6(8) . . . . ?
C54 C48 C49 C50 -57.5(10) . . . . ?
C48 C49 C50 C75 54.6(11) . . . . ?
C48 C49 C50 C51 -179.2(8) . . . . ?
O3 C48 C54 C76 -179.2(8) . . . . ?
C49 C48 C54 C76 60.0(10) . . . . ?
O3 C48 C54 C53 -52.0(10) . . . . ?
C49 C48 C54 C53 -172.8(7) . . . . ?
C52 C53 C54 C76 64.2(12) . . . . ?
C77 C53 C54 C76 -60.3(10) . . . . ?
C52 C53 C54 C48 -61.7(11) . . . . ?
C77 C53 C54 C48 173.8(8) . . . . ?
C58 N2 C55 C70 -179.7(9) . . . . ?
C45 N2 C55 C70 -20.6(17) . . . . ?
C58 N2 C55 C56 2.1(10) . . . . ?
C45 N2 C55 C56 161.2(10) . . . . ?
N2 C55 C56 C67 178.2(8) . . . . ?
C70 C55 C56 C67 -0.2(13) . . . . ?
N2 C55 C56 C57 -1.8(10) . . . . ?
C70 C55 C56 C57 179.8(8) . . . . ?
C67 C56 C57 C58 -179.2(10) . . . . ?
C55 C56 C57 C58 0.8(10) . . . . ?
C67 C56 C57 C66 -1.0(16) . . . . ?
C55 C56 C57 C66 179.0(9) . . . . ?
C56 C57 C58 N2 0.5(10) . . . . ?
C66 C57 C58 N2 -177.6(9) . . . . ?
C56 C57 C58 C59 -165.9(11) . . . . ?
C66 C57 C58 C59 15.9(18) . . . . ?
C55 N2 C58 C57 -1.7(10) . . . . ?
C45 N2 C58 C57 -165.8(7) . . . . ?
C55 N2 C58 C59 169.2(7) . . . . ?
C45 N2 C58 C59 5.0(10) . . . . ?
C57 C58 C59 C60 -54.4(16) . . . . ?
N2 C58 C59 C60 139.1(8) . . . . ?
C57 C58 C59 C46 -178.3(11) . . . . ?
N2 C58 C59 C46 15.2(9) . . . . ?
C47 C46 C59 C60 85.4(10) . . . . ?
C45 C46 C59 C60 -155.3(8) . . . . ?
C47 C46 C59 C58 -148.2(8) . . . . ?
C45 C46 C59 C58 -28.9(9) . . . . ?
C58 C59 C60 C61 141.0(9) . . . . ?
C46 C59 C60 C61 -101.1(11) . . . . ?
C58 C59 C60 C65 -38.6(13) . . . . ?
C46 C59 C60 C65 79.3(11) . . . . ?
C65 C60 C61 C62 -2.5(15) . . . . ?
C59 C60 C61 C62 177.9(9) . . . . ?
C60 C61 C62 C63 0.1(16) . . . . ?
C61 C62 C63 C64 2.2(16) . . . . ?
C62 C63 C64 C65 -1.8(17) . . . . ?
C63 C64 C65 C60 -0.7(16) . . . . ?
C61 C60 C65 C64 2.8(14) . . . . ?
C59 C60 C65 C64 -177.6(9) . . . . ?
C57 C56 C67 C68 -178.3(10) . . . . ?
C55 C56 C67 C68 1.7(14) . . . . ?
C56 C67 C68 C69 -1.5(15) . . . . ?
C67 C68 C69 C70 -0.3(16) . . . . ?
C68 C69 C70 C55 1.7(14) . . . . ?
N2 C55 C70 C69 -179.4(9) . . . . ?
C56 C55 C70 C69 -1.4(13) . . . . ?
C43 C44 C71 N3 0.8(10) . . . . ?
C45 C44 C71 N3 -172.4(8) . . . . ?
C72 N3 C71 C44 -0.7(11) . . . . ?
C74 N3 C71 C44 -174.4(9) . . . . ?
C71 N3 C72 C43 0.3(10) . . . . ?
C74 N3 C72 C43 173.6(9) . . . . ?
C71 N3 C72 C73 -178.5(9) . . . . ?
C74 N3 C72 C73 -5.2(17) . . . . ?
C44 C43 C72 N3 0.2(10) . . . . ?
C42 C43 C72 N3 -178.7(8) . . . . ?
C44 C43 C72 C73 179.1(9) . . . . ?
C42 C43 C72 C73 0.2(13) . . . . ?
C41 C40 C73 C72 -2.1(15) . . . . ?
N3 C72 C73 C40 179.0(10) . . . . ?
C43 C72 C73 C40 0.3(14) . . . . ?
C51 C50 C75 C76 -178.0(8) . . . . ?
C49 C50 C75 C76 -52.6(11) . . . . ?
C48 C54 C76 C75 -57.7(10) . . . . ?
C53 C54 C76 C75 177.7(7) . . . . ?
C50 C75 C76 C54 54.0(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.108






#===END


####################################################################### 
# 
# 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_19sepa1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1434352'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H26 N2 O'
_chemical_formula_sum            'C29 H26 N2 O'
_chemical_formula_weight         418.52

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.500(5)
_cell_length_b                   11.269(5)
_cell_length_c                   12.113(6)
_cell_angle_alpha                111.974(7)
_cell_angle_beta                 97.280(8)
_cell_angle_gamma                101.443(7)
_cell_volume                     1149.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      25.248

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6059
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.859
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4117
_reflns_number_gt                2535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6436P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4117
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.2038
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_restrained_S_all      0.885
_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_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
N1 N 0.6437(2) 0.4970(2) 0.6488(2) 0.0703(6) Uani 1 1 d . . . . .
N2 N 1.0188(3) 0.8136(2) 0.8856(2) 0.0776(7) Uani 1 1 d . . . . .
O1 O 0.5635(3) 0.8138(2) 0.9513(3) 0.1126(9) Uani 1 1 d . . . . .
C1 C 0.5659(3) 0.4411(2) 0.7133(2) 0.0666(7) Uani 1 1 d . . . . .
C2 C 0.7999(3) 0.7264(3) 0.7510(3) 0.0676(7) Uani 1 1 d . . . . .
C3 C 0.7060(3) 0.4070(3) 0.5753(2) 0.0707(7) Uani 1 1 d . . . . .
C4 C 0.5083(3) 0.5430(3) 0.8010(2) 0.0683(7) Uani 1 1 d . . . . .
H4 H 0.5750 0.5802 0.8815 0.082 Uiso 1 1 calc R U . . .
C5 C 0.5704(3) 0.3119(3) 0.6806(3) 0.0726(7) Uani 1 1 d . . . . .
C6 C 1.0108(3) 0.8966(3) 0.8279(3) 0.0704(7) Uani 1 1 d . . . . .
C7 C 0.6592(3) 0.2884(3) 0.5912(3) 0.0721(7) Uani 1 1 d . . . . .
C8 C 0.6510(3) 0.6369(3) 0.6800(3) 0.0714(7) Uani 1 1 d . . . . .
H8 H 0.6252 0.6497 0.6051 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5237(3) 0.6502(2) 0.7494(3) 0.0706(7) Uani 1 1 d . . . . .
H9 H 0.4330 0.6260 0.6881 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3540(3) 0.4950(3) 0.8139(3) 0.0728(7) Uani 1 1 d . . . . .
C11 C 0.8758(3) 0.8442(3) 0.7412(3) 0.0696(7) Uani 1 1 d . . . . .
C12 C 0.8915(3) 0.7124(3) 0.8386(3) 0.0784(8) Uani 1 1 d . . . . .
H12 H 0.8704 0.6432 0.8633 0.094 Uiso 1 1 calc R U . . .
C13 C 0.5386(3) 0.7891(3) 0.8436(4) 0.0826(9) Uani 1 1 d . . . . .
C14 C 1.1120(3) 1.0130(3) 0.8449(3) 0.0875(10) Uani 1 1 d . . . . .
H14 H 1.2000 1.0464 0.9031 0.105 Uiso 1 1 calc R U . . .
C15 C 0.7995(3) 0.4182(4) 0.4975(3) 0.0861(9) Uani 1 1 d . . . . .
H15 H 0.8317 0.4977 0.4898 0.103 Uiso 1 1 calc R U . . .
C16 C 0.2401(4) 0.4173(3) 0.7135(3) 0.0915(10) Uani 1 1 d . . . . .
H16 H 0.2601 0.3909 0.6359 0.110 Uiso 1 1 calc R U . . .
C17 C 0.8447(4) 0.9103(3) 0.6681(3) 0.0907(9) Uani 1 1 d . . . . .
H17 H 0.7572 0.8784 0.6095 0.109 Uiso 1 1 calc R U . . .
C18 C 0.7055(4) 0.1783(3) 0.5232(3) 0.0904(10) Uani 1 1 d . . . . .
H18 H 0.6757 0.0983 0.5305 0.108 Uiso 1 1 calc R U . . .
C19 C 0.3205(4) 0.5296(3) 0.9272(4) 0.0971(10) Uani 1 1 d . . . . .
H19 H 0.3945 0.5819 0.9967 0.116 Uiso 1 1 calc R U . . .
C20 C 0.5014(4) 0.2131(3) 0.7262(3) 0.0990(11) Uani 1 1 d . . . . .
H20A H 0.4444 0.2518 0.7831 0.149 Uiso 1 1 calc R U . . .
H20B H 0.5771 0.1883 0.7661 0.149 Uiso 1 1 calc R U . . .
H20C H 0.4384 0.1357 0.6587 0.149 Uiso 1 1 calc R U . . .
C21 C 0.8421(4) 0.3077(4) 0.4329(3) 0.1031(12) Uani 1 1 d . . . . .
H21 H 0.9032 0.3119 0.3795 0.124 Uiso 1 1 calc R U . . .
C22 C 1.1411(4) 0.8299(4) 0.9801(3) 0.1043(11) Uani 1 1 d . . . . .
H22A H 1.2305 0.8377 0.9511 0.156 Uiso 1 1 calc R U . . .
H22B H 1.1236 0.7541 0.9999 0.156 Uiso 1 1 calc R U . . .
H22C H 1.1499 0.9086 1.0516 0.156 Uiso 1 1 calc R U . . .
C23 C 0.9486(4) 1.0256(4) 0.6854(4) 0.1072(12) Uani 1 1 d . . . . .
H23 H 0.9304 1.0699 0.6363 0.129 Uiso 1 1 calc R U . . .
C24 C 1.0774(4) 1.0757(3) 0.7734(4) 0.1040(12) Uani 1 1 d . . . . .
H24 H 1.1424 1.1546 0.7839 0.125 Uiso 1 1 calc R U . . .
C25 C 0.7956(4) 0.1897(4) 0.4456(3) 0.1059(12) Uani 1 1 d . . . . .
H25 H 0.8263 0.1164 0.4004 0.127 Uiso 1 1 calc R U . . .
C26 C 0.5184(4) 0.8914(3) 0.7978(4) 0.1100(13) Uani 1 1 d . . . . .
H26A H 0.5220 0.9723 0.8652 0.165 Uiso 1 1 calc R U . . .
H26B H 0.4248 0.8604 0.7416 0.165 Uiso 1 1 calc R U . . .
H26C H 0.5956 0.9077 0.7569 0.165 Uiso 1 1 calc R U . . .
C27 C 0.0992(4) 0.3782(4) 0.7248(5) 0.1115(13) Uani 1 1 d . . . . .
H27 H 0.0245 0.3276 0.6554 0.134 Uiso 1 1 calc R U . . .
C28 C 0.0683(6) 0.4126(5) 0.8359(7) 0.1338(19) Uani 1 1 d . . . . .
H28 H -0.0277 0.3859 0.8437 0.161 Uiso 1 1 calc R U . . .
C29 C 0.1800(7) 0.4882(5) 0.9390(6) 0.1325(17) Uani 1 1 d . . . . .
H29 H 0.1595 0.5108 1.0162 0.159 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
N1 C3 1.367(4) . ?
N1 C1 1.372(3) . ?
N1 C8 1.461(3) . ?
N2 C6 1.369(4) . ?
N2 C12 1.371(4) . ?
N2 C22 1.454(4) . ?
O1 C13 1.207(4) . ?
C1 C5 1.370(4) . ?
C1 C4 1.494(4) . ?
C2 C12 1.361(4) . ?
C2 C11 1.435(4) . ?
C2 C8 1.495(4) . ?
C3 C15 1.396(4) . ?
C3 C7 1.414(4) . ?
C4 C10 1.507(4) . ?
C4 C9 1.547(4) . ?
C4 H4 0.9800 . ?
C5 C7 1.435(4) . ?
C5 C20 1.496(4) . ?
C6 C14 1.390(4) . ?
C6 C11 1.410(4) . ?
C7 C18 1.397(4) . ?
C8 C9 1.558(4) . ?
C8 H8 0.9800 . ?
C9 C13 1.519(4) . ?
C9 H9 0.9800 . ?
C10 C19 1.377(4) . ?
C10 C16 1.383(4) . ?
C11 C17 1.393(4) . ?
C12 H12 0.9300 . ?
C13 C26 1.489(5) . ?
C14 C24 1.356(5) . ?
C14 H14 0.9300 . ?
C15 C21 1.370(5) . ?
C15 H15 0.9300 . ?
C16 C27 1.365(5) . ?
C16 H16 0.9300 . ?
C17 C23 1.393(4) . ?
C17 H17 0.9300 . ?
C18 C25 1.372(5) . ?
C18 H18 0.9300 . ?
C19 C29 1.368(6) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C25 1.387(6) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.378(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.343(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

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
C3 N1 C1 109.5(2) . . ?
C3 N1 C8 135.2(2) . . ?
C1 N1 C8 115.2(2) . . ?
C6 N2 C12 108.0(2) . . ?
C6 N2 C22 125.9(3) . . ?
C12 N2 C22 126.0(3) . . ?
C5 C1 N1 110.5(3) . . ?
C5 C1 C4 140.1(3) . . ?
N1 C1 C4 109.4(2) . . ?
C12 C2 C11 105.8(2) . . ?
C12 C2 C8 126.8(2) . . ?
C11 C2 C8 127.3(3) . . ?
N1 C3 C15 131.2(3) . . ?
N1 C3 C7 106.6(3) . . ?
C15 C3 C7 122.2(3) . . ?
C1 C4 C10 115.8(2) . . ?
C1 C4 C9 101.6(2) . . ?
C10 C4 C9 113.1(2) . . ?
C1 C4 H4 108.7 . . ?
C10 C4 H4 108.7 . . ?
C9 C4 H4 108.7 . . ?
C1 C5 C7 105.2(3) . . ?
C1 C5 C20 129.1(3) . . ?
C7 C5 C20 125.6(3) . . ?
N2 C6 C14 129.4(3) . . ?
N2 C6 C11 108.0(2) . . ?
C14 C6 C11 122.6(3) . . ?
C18 C7 C3 118.1(3) . . ?
C18 C7 C5 133.7(3) . . ?
C3 C7 C5 108.2(2) . . ?
N1 C8 C2 112.4(2) . . ?
N1 C8 C9 99.6(2) . . ?
C2 C8 C9 116.0(2) . . ?
N1 C8 H8 109.5 . . ?
C2 C8 H8 109.5 . . ?
C9 C8 H8 109.5 . . ?
C13 C9 C4 114.1(3) . . ?
C13 C9 C8 115.0(2) . . ?
C4 C9 C8 106.7(2) . . ?
C13 C9 H9 106.9 . . ?
C4 C9 H9 106.9 . . ?
C8 C9 H9 106.9 . . ?
C19 C10 C16 117.3(3) . . ?
C19 C10 C4 120.9(3) . . ?
C16 C10 C4 121.8(3) . . ?
C17 C11 C6 118.5(3) . . ?
C17 C11 C2 134.6(3) . . ?
C6 C11 C2 106.9(2) . . ?
C2 C12 N2 111.1(3) . . ?
C2 C12 H12 124.4 . . ?
N2 C12 H12 124.4 . . ?
O1 C13 C26 121.9(3) . . ?
O1 C13 C9 120.7(3) . . ?
C26 C13 C9 117.4(3) . . ?
C24 C14 C6 117.4(3) . . ?
C24 C14 H14 121.3 . . ?
C6 C14 H14 121.3 . . ?
C21 C15 C3 117.5(3) . . ?
C21 C15 H15 121.3 . . ?
C3 C15 H15 121.3 . . ?
C27 C16 C10 121.9(4) . . ?
C27 C16 H16 119.1 . . ?
C10 C16 H16 119.1 . . ?
C23 C17 C11 118.0(3) . . ?
C23 C17 H17 121.0 . . ?
C11 C17 H17 121.0 . . ?
C25 C18 C7 119.2(3) . . ?
C25 C18 H18 120.4 . . ?
C7 C18 H18 120.4 . . ?
C29 C19 C10 121.0(4) . . ?
C29 C19 H19 119.5 . . ?
C10 C19 H19 119.5 . . ?
C5 C20 H20A 109.5 . . ?
C5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 C25 121.2(4) . . ?
C15 C21 H21 119.4 . . ?
C25 C21 H21 119.4 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C17 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C17 C23 H23 119.1 . . ?
C14 C24 C23 121.7(3) . . ?
C14 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C18 C25 C21 121.7(4) . . ?
C18 C25 H25 119.2 . . ?
C21 C25 H25 119.2 . . ?
C13 C26 H26A 109.5 . . ?
C13 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C13 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C16 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C16 C27 H27 119.9 . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C19 C29 C28 120.0(5) . . ?
C19 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.054

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_16sepa1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1434353'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H26 N2 O'
_chemical_formula_sum            'C29 H26 N2 O'
_chemical_formula_weight         418.52

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.752(14)
_cell_length_b                   11.395(16)
_cell_length_c                   12.462(17)
_cell_angle_alpha                105.79(3)
_cell_angle_beta                 107.47(2)
_cell_angle_gamma                99.95(2)
_cell_volume                     1221(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      25.249

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6439
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.825
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4379
_reflns_number_gt                1961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.8385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4379
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2299
_refine_ls_wR_factor_gt          0.1651
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_restrained_S_all      0.841
_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_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
N2 N 0.8384(3) 0.3253(3) 0.7688(3) 0.0617(8) Uani 1 1 d . . . . .
N1 N 0.6109(4) 0.6382(3) 0.8941(3) 0.0856(10) Uani 1 1 d . . . . .
C1 C 0.7093(4) 0.4964(3) 0.7995(3) 0.0623(9) Uani 1 1 d . . . . .
C2 C 0.5611(4) 0.4310(3) 0.7844(3) 0.0617(9) Uani 1 1 d . . . . .
C3 C 0.8556(4) 0.2792(3) 0.8623(3) 0.0600(9) Uani 1 1 d . . . . .
C4 C 0.7346(4) 0.1916(3) 0.4485(3) 0.0650(10) Uani 1 1 d . . . . .
C5 C 0.8328(4) 0.2884(3) 0.5713(3) 0.0648(10) Uani 1 1 d . . . . .
H5 H 0.9319 0.3217 0.5703 0.078 Uiso 1 1 calc R U . . .
C6 C 0.8176(4) 0.4449(3) 0.7500(3) 0.0628(9) Uani 1 1 d . . . . .
H6 H 0.9147 0.5091 0.7864 0.075 Uiso 1 1 calc R U . . .
C7 C 0.8508(4) 0.2375(3) 0.6735(3) 0.0616(9) Uani 1 1 d . . . . .
C8 C 0.8788(4) 0.1569(4) 0.8221(3) 0.0661(10) Uani 1 1 d . . . . .
C9 C 0.7673(4) 0.4026(3) 0.6113(3) 0.0646(10) Uani 1 1 d . . . . .
H9 H 0.6579 0.3713 0.5768 0.078 Uiso 1 1 calc R U . . .
C10 C 0.8771(4) 0.1327(4) 0.7019(4) 0.0701(10) Uani 1 1 d . . . . .
C11 C 0.8471(4) 0.3297(4) 0.9741(3) 0.0685(10) Uani 1 1 d . . . . .
H11 H 0.8337 0.4101 0.9993 0.082 Uiso 1 1 calc R U . . .
C12 C 0.5033(5) 0.5233(4) 0.8455(4) 0.0761(11) Uani 1 1 d . . . . .
C13 C 0.8594(4) 0.2558(4) 1.0470(4) 0.0769(11) Uani 1 1 d . . . . .
H13 H 0.8530 0.2871 1.1219 0.092 Uiso 1 1 calc R U . . .
C14 C 0.7803(5) 0.1743(4) 0.3523(4) 0.0795(12) Uani 1 1 d . . . . .
H14 H 0.8744 0.2201 0.3618 0.095 Uiso 1 1 calc R U . . .
C15 C 0.7335(5) 0.6207(4) 0.8667(3) 0.0767(11) Uani 1 1 d . . . . .
H15 H 0.8213 0.6844 0.8904 0.092 Uiso 1 1 calc R U . . .
C16 C 0.4722(4) 0.3047(4) 0.7291(4) 0.0803(12) Uani 1 1 d . . . . .
H16 H 0.5078 0.2422 0.6898 0.096 Uiso 1 1 calc R U . . .
C17 C 0.5953(4) 0.1179(4) 0.4308(4) 0.0835(13) Uani 1 1 d . . . . .
H17 H 0.5636 0.1272 0.4952 0.100 Uiso 1 1 calc R U . . .
O1 O 0.9309(5) 0.5871(4) 0.6204(4) 0.171(2) Uani 1 1 d . . . . .
C18 C 0.8913(4) 0.0856(4) 0.8990(4) 0.0829(12) Uani 1 1 d . . . . .
H18 H 0.9063 0.0056 0.8757 0.099 Uiso 1 1 calc R U . . .
C19 C 0.8810(4) 0.1363(4) 1.0100(4) 0.0849(12) Uani 1 1 d . . . . .
H19 H 0.8888 0.0891 1.0608 0.102 Uiso 1 1 calc R U . . .
C20 C 0.8149(5) 0.5117(4) 0.5692(4) 0.0852(13) Uani 1 1 d . . . . .
C21 C 0.5024(5) 0.0311(4) 0.3196(4) 0.0933(14) Uani 1 1 d . . . . .
H21 H 0.4096 -0.0174 0.3099 0.112 Uiso 1 1 calc R U . . .
C22 C 0.6840(6) 0.0874(4) 0.2404(4) 0.0952(14) Uani 1 1 d . . . . .
H22 H 0.7144 0.0778 0.1753 0.114 Uiso 1 1 calc R U . . .
C23 C 0.5468(5) 0.0163(4) 0.2239(4) 0.0929(14) Uani 1 1 d . . . . .
H23 H 0.4843 -0.0412 0.1486 0.111 Uiso 1 1 calc R U . . .
C24 C 0.3600(6) 0.4909(6) 0.8505(5) 0.1055(16) Uani 1 1 d . . . . .
H24 H 0.3234 0.5518 0.8908 0.127 Uiso 1 1 calc R U . . .
C25 C 0.3310(5) 0.2741(5) 0.7337(4) 0.1011(15) Uani 1 1 d . . . . .
H25 H 0.2715 0.1906 0.6960 0.121 Uiso 1 1 calc R U . . .
C26 C 0.8963(5) 0.0130(4) 0.6245(4) 0.1041(15) Uani 1 1 d . . . . .
H26A H 0.8831 0.0172 0.5463 0.156 Uiso 1 1 calc R U . . .
H26B H 0.8232 -0.0596 0.6176 0.156 Uiso 1 1 calc R U . . .
H26C H 0.9949 0.0056 0.6608 0.156 Uiso 1 1 calc R U . . .
C27 C 0.2753(6) 0.3660(7) 0.7938(5) 0.1140(18) Uani 1 1 d . . . . .
H27 H 0.1800 0.3424 0.7955 0.137 Uiso 1 1 calc R U . . .
C28 C 0.5975(7) 0.7604(5) 0.9635(5) 0.130(2) Uani 1 1 d . . . . .
H28A H 0.5267 0.7885 0.9114 0.195 Uiso 1 1 calc R U . . .
H28B H 0.6933 0.8225 0.9981 0.195 Uiso 1 1 calc R U . . .
H28C H 0.5641 0.7498 1.0261 0.195 Uiso 1 1 calc R U . . .
C29 C 0.7169(8) 0.5131(7) 0.4554(7) 0.220(4) Uani 1 1 d . . . . .
H29A H 0.6573 0.5699 0.4702 0.330 Uiso 1 1 calc R U . . .
H29B H 0.6526 0.4291 0.4077 0.330 Uiso 1 1 calc R U . . .
H29C H 0.7764 0.5411 0.4134 0.330 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
N2 C3 1.381(4) . ?
N2 C7 1.382(4) . ?
N2 C6 1.481(5) . ?
N1 C15 1.370(5) . ?
N1 C12 1.376(5) . ?
N1 C28 1.477(5) . ?
C1 C15 1.372(5) . ?
C1 C2 1.437(5) . ?
C1 C6 1.499(5) . ?
C2 C16 1.403(5) . ?
C2 C12 1.425(5) . ?
C3 C11 1.388(5) . ?
C3 C8 1.428(5) . ?
C4 C14 1.377(5) . ?
C4 C17 1.388(5) . ?
C4 C5 1.521(5) . ?
C5 C7 1.514(5) . ?
C5 C9 1.573(5) . ?
C5 H5 0.9800 . ?
C6 C9 1.555(5) . ?
C6 H6 0.9800 . ?
C7 C10 1.378(5) . ?
C8 C18 1.407(5) . ?
C8 C10 1.442(5) . ?
C9 C20 1.529(5) . ?
C9 H9 0.9800 . ?
C10 C26 1.519(6) . ?
C11 C13 1.390(5) . ?
C11 H11 0.9300 . ?
C12 C24 1.408(6) . ?
C13 C19 1.389(6) . ?
C13 H13 0.9300 . ?
C14 C22 1.395(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C25 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C21 1.382(5) . ?
C17 H17 0.9300 . ?
O1 C20 1.165(5) . ?
C18 C19 1.388(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C29 1.458(7) . ?
C21 C23 1.365(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C27 1.379(7) . ?
C24 H24 0.9300 . ?
C25 C27 1.402(7) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C3 N2 C7 109.4(3) . . ?
C3 N2 C6 135.7(3) . . ?
C7 N2 C6 114.8(3) . . ?
C15 N1 C12 108.5(4) . . ?
C15 N1 C28 125.3(4) . . ?
C12 N1 C28 126.3(4) . . ?
C15 C1 C2 106.3(3) . . ?
C15 C1 C6 125.1(3) . . ?
C2 C1 C6 128.6(3) . . ?
C16 C2 C12 118.5(4) . . ?
C16 C2 C1 134.9(4) . . ?
C12 C2 C1 106.5(3) . . ?
N2 C3 C11 131.0(4) . . ?
N2 C3 C8 106.6(3) . . ?
C11 C3 C8 122.3(3) . . ?
C14 C4 C17 118.2(4) . . ?
C14 C4 C5 121.6(3) . . ?
C17 C4 C5 120.3(3) . . ?
C7 C5 C4 114.4(3) . . ?
C7 C5 C9 101.9(3) . . ?
C4 C5 C9 113.5(3) . . ?
C7 C5 H5 108.9 . . ?
C4 C5 H5 108.9 . . ?
C9 C5 H5 108.9 . . ?
N2 C6 C1 114.2(3) . . ?
N2 C6 C9 100.4(3) . . ?
C1 C6 C9 114.6(3) . . ?
N2 C6 H6 109.1 . . ?
C1 C6 H6 109.1 . . ?
C9 C6 H6 109.1 . . ?
C10 C7 N2 110.4(3) . . ?
C10 C7 C5 140.3(4) . . ?
N2 C7 C5 109.4(3) . . ?
C18 C8 C3 118.1(4) . . ?
C18 C8 C10 134.0(4) . . ?
C3 C8 C10 107.8(3) . . ?
C20 C9 C6 112.3(3) . . ?
C20 C9 C5 113.0(3) . . ?
C6 C9 C5 106.6(3) . . ?
C20 C9 H9 108.2 . . ?
C6 C9 H9 108.2 . . ?
C5 C9 H9 108.2 . . ?
C7 C10 C8 105.8(3) . . ?
C7 C10 C26 128.6(4) . . ?
C8 C10 C26 125.6(4) . . ?
C3 C11 C13 117.7(4) . . ?
C3 C11 H11 121.2 . . ?
C13 C11 H11 121.2 . . ?
N1 C12 C24 130.4(5) . . ?
N1 C12 C2 107.9(4) . . ?
C24 C12 C2 121.7(4) . . ?
C19 C13 C11 121.2(4) . . ?
C19 C13 H13 119.4 . . ?
C11 C13 H13 119.4 . . ?
C4 C14 C22 119.4(4) . . ?
C4 C14 H14 120.3 . . ?
C22 C14 H14 120.3 . . ?
N1 C15 C1 110.8(4) . . ?
N1 C15 H15 124.6 . . ?
C1 C15 H15 124.6 . . ?
C25 C16 C2 119.3(4) . . ?
C25 C16 H16 120.4 . . ?
C2 C16 H16 120.4 . . ?
C21 C17 C4 121.5(4) . . ?
C21 C17 H17 119.3 . . ?
C4 C17 H17 119.3 . . ?
C19 C18 C8 119.1(4) . . ?
C19 C18 H18 120.4 . . ?
C8 C18 H18 120.4 . . ?
C18 C19 C13 121.5(4) . . ?
C18 C19 H19 119.3 . . ?
C13 C19 H19 119.3 . . ?
O1 C20 C29 119.7(5) . . ?
O1 C20 C9 121.9(4) . . ?
C29 C20 C9 118.2(4) . . ?
C23 C21 C17 120.1(4) . . ?
C23 C21 H21 119.9 . . ?
C17 C21 H21 119.9 . . ?
C23 C22 C14 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C14 C22 H22 119.1 . . ?
C22 C23 C21 118.9(4) . . ?
C22 C23 H23 120.5 . . ?
C21 C23 H23 120.5 . . ?
C27 C24 C12 118.0(5) . . ?
C27 C24 H24 121.0 . . ?
C12 C24 H24 121.0 . . ?
C16 C25 C27 121.6(5) . . ?
C16 C25 H25 119.2 . . ?
C27 C25 H25 119.2 . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 C25 120.9(5) . . ?
C24 C27 H27 119.5 . . ?
C25 C27 H27 119.5 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.047

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_1octc1_0m
_database_code_depnum_ccdc_archive 'CCDC 1434357'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H27 N3'
_chemical_formula_sum            'C120 H108 N12'
_chemical_formula_weight         1718.2537

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   9.0981(18)
_cell_length_b                   20.673(4)
_cell_length_c                   24.866(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4677.0(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      26.000

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25350
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4589
_reflns_number_gt                2978
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0561P)²+3.5426P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4589
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_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
C1 C 0.1761(2) 0.11017(11) 0.62397(9) 0.0231(5) Uani 1 1 d . . .
C2 C 0.2217(2) 0.08670(11) 0.67273(9) 0.0247(5) Uani 1 1 d . . .
C3 C 0.3268(2) 0.13366(11) 0.69231(9) 0.0252(5) Uani 1 1 d . . .
C4 C 0.4090(3) 0.13822(12) 0.74016(9) 0.0285(5) Uani 1 1 d . . .
H4 H 0.4032 0.1053 0.7667 0.034 Uiso 1 1 calc R . .
C5 C 0.4983(3) 0.19153(12) 0.74780(10) 0.0311(6) Uani 1 1 d . . .
H5 H 0.5540 0.1950 0.7800 0.037 Uiso 1 1 calc R . .
C6 C 0.5084(3) 0.24047(13) 0.70918(9) 0.0318(6) Uani 1 1 d . . .
H6 H 0.5710 0.2764 0.7158 0.038 Uiso 1 1 calc R . .
C7 C 0.4297(3) 0.23800(11) 0.66155(9) 0.0274(5) Uani 1 1 d . . .
H7 H 0.4367 0.2713 0.6354 0.033 Uiso 1 1 calc R . .
C8 C 0.3397(2) 0.18409(11) 0.65388(9) 0.0247(5) Uani 1 1 d . . .
C9 C 0.2156(2) 0.19275(11) 0.55829(8) 0.0240(5) Uani 1 1 d . . .
H9 H 0.2082 0.2410 0.5578 0.029 Uiso 1 1 calc R . .
C10 C 0.0609(2) 0.16088(11) 0.55070(9) 0.0242(5) Uani 1 1 d . . .
H10 H -0.0108 0.1863 0.5727 0.029 Uiso 1 1 calc R . .
C11 C 0.0764(2) 0.09286(11) 0.57753(9) 0.0241(5) Uani 1 1 d . . .
H11 H 0.1314 0.0638 0.5524 0.029 Uiso 1 1 calc R . .
C12 C 0.3315(2) 0.16957(11) 0.51978(9) 0.0243(5) Uani 1 1 d . . .
C13 C 0.4402(3) 0.12571(11) 0.53177(9) 0.0263(5) Uani 1 1 d . . .
H13 H 0.4525 0.1055 0.5658 0.032 Uiso 1 1 calc R . .
C14 C 0.4761(3) 0.15194(11) 0.44565(9) 0.0250(5) Uani 1 1 d . . .
C15 C 0.5267(3) 0.15574(12) 0.39257(10) 0.0310(6) Uani 1 1 d . . .
H15 H 0.6117 0.1328 0.3812 0.037 Uiso 1 1 calc R . .
C16 C 0.4484(3) 0.19409(12) 0.35731(10) 0.0329(6) Uani 1 1 d . . .
H16 H 0.4794 0.1973 0.3209 0.039 Uiso 1 1 calc R . .
C17 C 0.3240(3) 0.22836(12) 0.37419(9) 0.0310(6) Uani 1 1 d . . .
H17 H 0.2713 0.2537 0.3488 0.037 Uiso 1 1 calc R . .
C18 C 0.2759(3) 0.22620(11) 0.42702(9) 0.0280(5) Uani 1 1 d . . .
H18 H 0.1930 0.2508 0.4381 0.034 Uiso 1 1 calc R . .
C19 C 0.3521(2) 0.18696(11) 0.46407(9) 0.0240(5) Uani 1 1 d . . .
C20 C 0.6424(3) 0.06592(12) 0.48351(10) 0.0341(6) Uani 1 1 d . . .
H20A H 0.6704 0.0513 0.5196 0.051 Uiso 1 1 calc R . .
H20B H 0.7285 0.0841 0.4653 0.051 Uiso 1 1 calc R . .
H20C H 0.6049 0.0291 0.4628 0.051 Uiso 1 1 calc R . .
C21 C -0.0655(3) 0.05972(11) 0.59356(9) 0.0250(5) Uani 1 1 d . . .
C22 C -0.0851(3) -0.00546(11) 0.58208(10) 0.0294(6) Uani 1 1 d . . .
H22 H -0.0120 -0.0281 0.5623 0.035 Uiso 1 1 calc R . .
C23 C -0.2108(3) -0.03813(12) 0.59921(11) 0.0359(6) Uani 1 1 d . . .
H23 H -0.2224 -0.0829 0.5917 0.043 Uiso 1 1 calc R . .
C24 C -0.3191(3) -0.00480(12) 0.62727(10) 0.0332(6) Uani 1 1 d . . .
H24 H -0.4055 -0.0267 0.6387 0.040 Uiso 1 1 calc R . .
C25 C -0.3011(3) 0.06043(12) 0.63863(9) 0.0313(6) Uani 1 1 d . . .
H25 H -0.3751 0.0832 0.6578 0.038 Uiso 1 1 calc R . .
C26 C -0.1748(3) 0.09226(12) 0.62194(9) 0.0274(5) Uani 1 1 d . . .
H26 H -0.1627 0.1369 0.6300 0.033 Uiso 1 1 calc R . .
C27 C 0.1736(3) 0.02635(11) 0.70128(9) 0.0285(6) Uani 1 1 d . . .
H27A H 0.0765 0.0132 0.6870 0.034 Uiso 1 1 calc R . .
H27B H 0.1611 0.0363 0.7400 0.034 Uiso 1 1 calc R . .
C28 C 0.2792(4) -0.03018(13) 0.69578(12) 0.0529(9) Uani 1 1 d . . .
H28A H 0.3757 -0.0177 0.7109 0.063 Uiso 1 1 calc R . .
H28B H 0.2935 -0.0398 0.6571 0.063 Uiso 1 1 calc R . .
C29 C 0.2251(4) -0.09121(14) 0.72424(13) 0.0665(11) Uani 1 1 d . . .
H29A H 0.2133 -0.0824 0.7627 0.100 Uiso 1 1 calc R . .
H29B H 0.2969 -0.1260 0.7192 0.100 Uiso 1 1 calc R . .
H29C H 0.1304 -0.1044 0.7090 0.100 Uiso 1 1 calc R . .
C30 C 0.0042(3) 0.15836(11) 0.49573(10) 0.0263(5) Uani 1 1 d . . .
N1 N 0.2434(2) 0.16893(9) 0.61288(7) 0.0240(4) Uani 1 1 d . . .
N2 N 0.5286(2) 0.11519(9) 0.48778(8) 0.0270(5) Uani 1 1 d . . .
N3 N -0.0481(2) 0.15642(10) 0.45348(8) 0.0325(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.370(3) . ?
C1 N1 1.388(3) . ?
C1 C11 1.511(3) . ?
C2 C3 1.447(3) . ?
C2 C27 1.501(3) . ?
C3 C4 1.409(3) . ?
C3 C8 1.419(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.385(3) . ?
C7 C8 1.396(3) . ?
C8 N1 1.380(3) . ?
C9 N1 1.466(3) . ?
C9 C12 1.502(3) . ?
C9 C10 1.566(3) . ?
C10 C30 1.462(3) . ?
C10 C11 1.563(3) . ?
C11 C21 1.515(3) . ?
C12 C13 1.375(3) . ?
C12 C19 1.443(3) . ?
C13 N2 1.375(3) . ?
C14 N2 1.379(3) . ?
C14 C15 1.400(3) . ?
C14 C19 1.417(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.399(4) . ?
C17 C18 1.385(3) . ?
C18 C19 1.409(3) . ?
C20 N2 1.456(3) . ?
C21 C22 1.389(3) . ?
C21 C26 1.393(3) . ?
C22 C23 1.395(3) . ?
C23 C24 1.390(4) . ?
C24 C25 1.387(3) . ?
C25 C26 1.388(3) . ?
C27 C28 1.519(4) . ?
C28 C29 1.528(4) . ?
C30 N3 1.154(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 110.6(2) . . ?
C2 C1 C11 140.7(2) . . ?
N1 C1 C11 108.68(18) . . ?
C1 C2 C3 105.1(2) . . ?
C1 C2 C27 128.6(2) . . ?
C3 C2 C27 126.2(2) . . ?
C4 C3 C8 118.4(2) . . ?
C4 C3 C2 132.9(2) . . ?
C8 C3 C2 108.7(2) . . ?
C5 C4 C3 118.8(2) . . ?
C4 C5 C6 121.4(2) . . ?
C7 C6 C5 121.8(2) . . ?
C6 C7 C8 116.7(2) . . ?
N1 C8 C7 130.9(2) . . ?
N1 C8 C3 106.16(19) . . ?
C7 C8 C3 122.9(2) . . ?
N1 C9 C12 111.23(18) . . ?
N1 C9 C10 97.20(17) . . ?
C12 C9 C10 114.80(18) . . ?
C30 C10 C11 113.51(19) . . ?
C30 C10 C9 116.43(19) . . ?
C11 C10 C9 104.25(17) . . ?
C1 C11 C21 114.67(18) . . ?
C1 C11 C10 99.63(17) . . ?
C21 C11 C10 116.26(19) . . ?
C13 C12 C19 106.2(2) . . ?
C13 C12 C9 125.2(2) . . ?
C19 C12 C9 128.6(2) . . ?
N2 C13 C12 110.6(2) . . ?
N2 C14 C15 129.3(2) . . ?
N2 C14 C19 108.14(19) . . ?
C15 C14 C19 122.5(2) . . ?
C16 C15 C14 117.5(2) . . ?
C15 C16 C17 121.2(2) . . ?
C18 C17 C16 121.6(2) . . ?
C17 C18 C19 118.9(2) . . ?
C18 C19 C14 118.3(2) . . ?
C18 C19 C12 135.0(2) . . ?
C14 C19 C12 106.6(2) . . ?
C22 C21 C26 118.7(2) . . ?
C22 C21 C11 119.6(2) . . ?
C26 C21 C11 121.6(2) . . ?
C21 C22 C23 120.8(2) . . ?
C24 C23 C22 119.6(2) . . ?
C25 C24 C23 120.0(2) . . ?
C26 C25 C24 119.9(2) . . ?
C25 C26 C21 120.9(2) . . ?
C2 C27 C28 114.4(2) . . ?
C27 C28 C29 112.9(2) . . ?
N3 C30 C10 176.3(2) . . ?
C8 N1 C1 109.39(18) . . ?
C8 N1 C9 135.83(19) . . ?
C1 N1 C9 113.69(18) . . ?
C13 N2 C14 108.36(19) . . ?
C13 N2 C20 125.8(2) . . ?
C14 N2 C20 125.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_9sepb
_database_code_depnum_ccdc_archive 'CCDC 1434358'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H21 N3'
_chemical_formula_sum            'C23 H21 N3'
_chemical_formula_weight         339.43

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   19.869(9)
_cell_length_b                   8.329(3)
_cell_length_c                   23.300(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.432(12)
_cell_angle_gamma                90.00
_cell_volume                     3613(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      25.500

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9601
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3345
_reflns_number_gt                2361
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1143P)²+1.5826P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3345
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.68641(11) 0.4511(3) 0.26567(9) 0.0232(5) Uani 1 1 d . . .
N002 N 0.52513(10) 0.3533(2) 0.07320(9) 0.0206(5) Uani 1 1 d . . .
C003 C 0.85341(14) 0.6448(3) 0.51672(12) 0.0276(6) Uani 1 1 d . . .
H003 H 0.8283 0.5965 0.5391 0.033 Uiso 1 1 calc R . .
C004 C 0.64007(13) 0.5240(3) 0.21506(10) 0.0225(6) Uani 1 1 d . . .
H004 H 0.6439 0.6300 0.2040 0.027 Uiso 1 1 calc R . .
C005 C 0.58700(13) 0.4205(3) 0.18264(10) 0.0203(6) Uani 1 1 d . . .
C006 C 0.74745(13) 0.5261(3) 0.31112(11) 0.0306(7) Uani 1 1 d . . .
H00A H 0.7717 0.4490 0.3420 0.046 Uiso 1 1 calc R . .
H00B H 0.7314 0.6142 0.3296 0.046 Uiso 1 1 calc R . .
H00C H 0.7799 0.5650 0.2919 0.046 Uiso 1 1 calc R . .
N56 N 0.40277(14) 0.6714(3) 0.17143(11) 0.0374(6) Uani 1 1 d . . .
C008 C 0.52830(12) 0.4589(3) 0.12474(10) 0.0209(6) Uani 1 1 d . . .
H008 H 0.5337 0.5703 0.1135 0.025 Uiso 1 1 calc R . .
C009 C 0.45025(13) 0.4339(3) 0.12374(11) 0.0230(6) Uani 1 1 d . . .
H009 H 0.4491 0.3354 0.1464 0.028 Uiso 1 1 calc R . .
C010 C 0.85030(13) 0.7941(3) 0.42637(11) 0.0232(6) Uani 1 1 d . . .
H010 H 0.8251 0.8442 0.3894 0.028 Uiso 1 1 calc R . .
C011 C 0.57523(13) 0.2912(3) 0.05071(11) 0.0210(6) Uani 1 1 d . . .
C012 C 0.66372(13) 0.2953(3) 0.26749(11) 0.0223(6) Uani 1 1 d . . .
C013 C 0.40416(13) 0.4071(3) 0.05559(11) 0.0226(6) Uani 1 1 d . . .
H013 H 0.3926 0.5123 0.0357 0.027 Uiso 1 1 calc R . .
C014 C 0.57297(14) 0.1417(3) -0.03911(11) 0.0249(6) Uani 1 1 d . . .
H014 H 0.5484 0.0906 -0.0760 0.030 Uiso 1 1 calc R . .
C015 C 0.45982(13) 0.2391(3) -0.01665(10) 0.0213(6) Uani 1 1 d . . .
C016 C 0.81529(14) 0.7194(3) 0.46091(11) 0.0268(6) Uani 1 1 d . . .
H016 H 0.7653 0.7186 0.4468 0.032 Uiso 1 1 calc R . .
C017 C 0.45710(13) 0.3259(3) 0.03291(10) 0.0201(6) Uani 1 1 d . . .
C018 C 0.56812(14) 0.1195(3) 0.20714(11) 0.0263(6) Uani 1 1 d . . .
H018 H 0.5273 0.1002 0.1731 0.032 Uiso 1 1 calc R . .
C019 C 0.60125(15) 0.8215(4) 0.07052(12) 0.0276(6) Uani 1 1 d . . .
C020 C 0.60128(13) 0.2709(3) 0.21559(10) 0.0221(6) Uani 1 1 d . . .
C021 C 0.59629(14) -0.0002(3) 0.24946(12) 0.0301(6) Uani 1 1 d . . .
H021 H 0.5743 -0.1004 0.2438 0.036 Uiso 1 1 calc R . .
C022 C 0.65789(14) 0.0274(3) 0.30105(12) 0.0304(7) Uani 1 1 d . . .
H022 H 0.6758 -0.0546 0.3294 0.036 Uiso 1 1 calc R . .
C023 C 0.53503(13) 0.2165(3) -0.00560(10) 0.0213(6) Uani 1 1 d . . .
C024 C 0.42465(13) 0.5663(3) 0.15155(11) 0.0257(6) Uani 1 1 d . . .
C025 C 0.33428(14) 0.3182(4) 0.04573(13) 0.0320(7) Uani 1 1 d . . .
H02A H 0.3043 0.3811 0.0616 0.048 Uiso 1 1 calc R . .
H02B H 0.3444 0.2168 0.0666 0.048 Uiso 1 1 calc R . .
H02C H 0.3100 0.3005 0.0027 0.048 Uiso 1 1 calc R . .
C026 C 0.69247(14) 0.1748(3) 0.31052(11) 0.0279(6) Uani 1 1 d . . .
H026 H 0.7336 0.1926 0.3445 0.033 Uiso 1 1 calc R . .
H19B H 0.585(2) 0.847(5) 0.1070(18) 0.081(12) Uiso 1 1 d . . .
H19A H 0.641(2) 0.735(5) 0.0896(17) 0.079(12) Uiso 1 1 d . . .
H19C H 0.612(3) 0.924(6) 0.0622(19) 0.107(17) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C004 1.360(3) . ?
N001 C012 1.379(3) . ?
N001 C006 1.444(3) . ?
N002 C017 1.369(3) . ?
N002 C011 1.378(3) . ?
N002 C008 1.472(3) . ?
C003 C014 1.371(4) 4_655 ?
C003 C016 1.401(4) . ?
C004 C005 1.367(3) . ?
C005 C020 1.439(3) . ?
C005 C008 1.478(3) . ?
N56 C024 1.145(3) . ?
C008 C009 1.557(3) . ?
C009 C024 1.458(4) . ?
C009 C013 1.547(3) . ?
C010 C016 1.382(3) . ?
C010 C011 1.387(3) 4_655 ?
C011 C010 1.387(3) 4_645 ?
C011 C023 1.420(3) . ?
C012 C026 1.393(4) . ?
C012 C020 1.413(3) . ?
C013 C017 1.494(3) . ?
C013 C025 1.519(3) . ?
C014 C003 1.371(4) 4_645 ?
C014 C023 1.406(3) . ?
C015 C017 1.380(3) . ?
C015 C023 1.437(3) . ?
C015 C019 1.496(3) 5_665 ?
C018 C021 1.376(4) . ?
C018 C020 1.404(4) . ?
C019 C015 1.496(3) 5_665 ?
C021 C022 1.403(4) . ?
C022 C026 1.386(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
C004 N001 C012 108.5(2) . . ?
C004 N001 C006 125.7(2) . . ?
C012 N001 C006 125.8(2) . . ?
C017 N002 C011 110.4(2) . . ?
C017 N002 C008 114.19(19) . . ?
C011 N002 C008 134.7(2) . . ?
C014 C003 C016 121.4(2) 4_655 . ?
N001 C004 C005 110.8(2) . . ?
C004 C005 C020 106.3(2) . . ?
C004 C005 C008 125.3(2) . . ?
C020 C005 C008 128.3(2) . . ?
N002 C008 C005 114.2(2) . . ?
N002 C008 C009 98.55(18) . . ?
C005 C008 C009 116.70(19) . . ?
C024 C009 C013 113.1(2) . . ?
C024 C009 C008 113.1(2) . . ?
C013 C009 C008 105.33(18) . . ?
C016 C010 C011 117.0(2) . 4_655 ?
N002 C011 C010 131.5(2) . 4_645 ?
N002 C011 C023 105.6(2) . . ?
C010 C011 C023 123.0(2) 4_645 . ?
N001 C012 C026 130.1(2) . . ?
N001 C012 C020 107.9(2) . . ?
C026 C012 C020 122.0(2) . . ?
C017 C013 C025 116.4(2) . . ?
C017 C013 C009 100.99(19) . . ?
C025 C013 C009 114.1(2) . . ?
C003 C014 C023 119.2(2) 4_645 . ?
C017 C015 C023 105.1(2) . . ?
C017 C015 C019 128.4(2) . 5_665 ?
C023 C015 C019 126.5(2) . 5_665 ?
C010 C016 C003 121.4(2) . . ?
N002 C017 C015 110.1(2) . . ?
N002 C017 C013 109.3(2) . . ?
C015 C017 C013 140.5(2) . . ?
C021 C018 C020 119.8(2) . . ?
C018 C020 C012 118.6(2) . . ?
C018 C020 C005 135.0(2) . . ?
C012 C020 C005 106.4(2) . . ?
C018 C021 C022 120.7(3) . . ?
C026 C022 C021 121.1(2) . . ?
C014 C023 C011 118.0(2) . . ?
C014 C023 C015 133.1(2) . . ?
C011 C023 C015 108.8(2) . . ?
N56 C024 C009 177.6(3) . . ?
C022 C026 C012 117.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_21mayd_0m
_database_code_depnum_ccdc_archive 'CCDC 1434359'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H26 N2 O2'
_chemical_formula_sum            'C23 H26 N2 O2'
_chemical_formula_weight         362.47

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                   7.845(5)
_cell_length_b                   9.525(3)
_cell_length_c                   14.475(5)
_cell_angle_alpha                102.857(5)
_cell_angle_beta                 103.298(2)
_cell_angle_gamma                104.067(5)
_cell_volume                     975.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      25.500

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12331
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3643
_reflns_number_gt                2696
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0811P)²+0.7568P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3643
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
O001 O 0.9630(2) -0.27498(19) 0.50506(12) 0.0238(4) Uani 1 1 d . . .
O002 O 1.1678(2) -0.0420(2) 0.55789(12) 0.0266(4) Uani 1 1 d . . .
N23 N 0.8565(3) 0.0575(2) 0.72486(15) 0.0188(5) Uani 1 1 d . . .
N004 N 0.6385(3) -0.1868(2) 0.64063(16) 0.0237(5) Uani 1 1 d . . .
C66 C 1.2024(3) -0.0686(3) 0.83816(17) 0.0181(5) Uani 1 1 d . . .
C51 C 0.7734(3) 0.1680(3) 0.74415(17) 0.0188(5) Uani 1 1 d . . .
C007 C 1.1351(3) -0.0015(3) 0.75581(17) 0.0174(5) Uani 1 1 d . . .
H007 H 1.2410 0.0463 0.7362 0.021 Uiso 1 1 calc R . .
C008 C 0.8601(4) 0.4236(3) 0.85231(18) 0.0217(6) Uani 1 1 d . . .
H008 H 0.9455 0.5078 0.9015 0.026 Uiso 1 1 calc R . .
C009 C 0.9895(3) -0.1242(3) 0.66237(17) 0.0181(5) Uani 1 1 d . . .
H009 H 0.9646 -0.2221 0.6762 0.022 Uiso 1 1 calc R . .
C010 C 0.9085(3) 0.2938(3) 0.81800(17) 0.0189(5) Uani 1 1 d . . .
C011 C 0.8056(3) -0.0796(3) 0.64322(18) 0.0191(5) Uani 1 1 d . . .
H011 H 0.7847 -0.0530 0.5809 0.023 Uiso 1 1 calc R . .
C012 C 1.0779(3) 0.2563(3) 0.84088(17) 0.0190(5) Uani 1 1 d . . .
C013 C 1.0049(4) -0.3035(3) 0.41114(18) 0.0266(6) Uani 1 1 d . . .
H01A H 1.1363 -0.2851 0.4227 0.032 Uiso 1 1 calc R . .
H01B H 0.9664 -0.2373 0.3743 0.032 Uiso 1 1 calc R . .
C014 C 1.0537(3) -0.1391(3) 0.57095(17) 0.0183(5) Uani 1 1 d . . .
C015 C 1.0385(3) 0.1125(3) 0.78153(17) 0.0177(5) Uani 1 1 d . . .
C016 C 1.3509(3) -0.1227(3) 0.83952(19) 0.0242(6) Uani 1 1 d . . .
H016 H 1.4121 -0.1135 0.7922 0.029 Uiso 1 1 calc R . .
C017 C 0.5950(3) 0.1680(3) 0.70274(18) 0.0221(6) Uani 1 1 d . . .
H017 H 0.5082 0.0843 0.6537 0.026 Uiso 1 1 calc R . .
C018 C 1.1152(4) -0.0816(3) 0.91003(19) 0.0254(6) Uani 1 1 d . . .
H018 H 1.0162 -0.0443 0.9105 0.030 Uiso 1 1 calc R . .
C019 C 1.1734(4) -0.1498(3) 0.98142(19) 0.0277(6) Uani 1 1 d . . .
H019 H 1.1130 -0.1584 1.0291 0.033 Uiso 1 1 calc R . .
C020 C 1.3203(4) -0.2045(3) 0.98189(19) 0.0265(6) Uani 1 1 d . . .
H020 H 1.3595 -0.2503 1.0296 0.032 Uiso 1 1 calc R . .
C021 C 0.6832(4) 0.4239(3) 0.81166(19) 0.0247(6) Uani 1 1 d . . .
H021 H 0.6498 0.5096 0.8339 0.030 Uiso 1 1 calc R . .
C022 C 0.5529(4) 0.2983(3) 0.73785(19) 0.0257(6) Uani 1 1 d . . .
H022 H 0.4350 0.3026 0.7118 0.031 Uiso 1 1 calc R . .
C023 C 1.4092(4) -0.1908(3) 0.91094(19) 0.0276(6) Uani 1 1 d . . .
H023 H 1.5088 -0.2275 0.9110 0.033 Uiso 1 1 calc R . .
C024 C 1.2580(3) 0.3551(3) 0.91489(19) 0.0269(6) Uani 1 1 d . . .
H02A H 1.2459 0.4508 0.9459 0.040 Uiso 1 1 calc R . .
H02B H 1.3507 0.3710 0.8817 0.040 Uiso 1 1 calc R . .
H02C H 1.2931 0.3068 0.9646 0.040 Uiso 1 1 calc R . .
C025 C 0.9019(5) -0.4658(3) 0.3541(2) 0.0416(8) Uani 1 1 d . . .
H02D H 0.9267 -0.4891 0.2915 0.062 Uiso 1 1 calc R . .
H02E H 0.7721 -0.4824 0.3428 0.062 Uiso 1 1 calc R . .
H02F H 0.9408 -0.5301 0.3914 0.062 Uiso 1 1 calc R . .
C026 C 0.5470(5) -0.2964(4) 0.5428(3) 0.0546(10) Uani 1 1 d . . .
H02G H 0.4366 -0.3657 0.5441 0.082 Uiso 1 1 calc R . .
H02H H 0.6279 -0.3514 0.5249 0.082 Uiso 1 1 calc R . .
H02I H 0.5160 -0.2443 0.4948 0.082 Uiso 1 1 calc R . .
C027 C 0.6570(4) -0.2573(4) 0.7188(3) 0.0421(8) Uani 1 1 d . . .
H02J H 0.5399 -0.3266 0.7117 0.063 Uiso 1 1 calc R . .
H02K H 0.6985 -0.1810 0.7820 0.063 Uiso 1 1 calc R . .
H02L H 0.7449 -0.3114 0.7151 0.063 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
O001 C014 1.335(3) . ?
O001 C013 1.454(3) . ?
O002 C014 1.202(3) . ?
N23 C015 1.375(3) . ?
N23 C51 1.377(3) . ?
N23 C011 1.451(3) . ?
N004 C027 1.437(3) . ?
N004 C011 1.439(3) . ?
N004 C026 1.456(4) . ?
C66 C016 1.382(3) . ?
C66 C018 1.382(3) . ?
C66 C007 1.524(3) . ?
C51 C017 1.390(3) . ?
C51 C010 1.412(3) . ?
C007 C015 1.497(3) . ?
C007 C009 1.561(3) . ?
C008 C021 1.378(4) . ?
C008 C010 1.400(3) . ?
C009 C014 1.511(3) . ?
C009 C011 1.583(3) . ?
C010 C012 1.444(3) . ?
C012 C015 1.363(3) . ?
C012 C024 1.496(3) . ?
C013 C025 1.498(4) . ?
C016 C023 1.387(3) . ?
C017 C022 1.379(4) . ?
C018 C019 1.387(3) . ?
C019 C020 1.375(4) . ?
C020 C023 1.379(4) . ?
C021 C022 1.397(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
C014 O001 C013 116.66(19) . . ?
C015 N23 C51 109.3(2) . . ?
C015 N23 C011 116.18(19) . . ?
C51 N23 C011 132.2(2) . . ?
C027 N004 C011 114.8(2) . . ?
C027 N004 C026 112.5(3) . . ?
C011 N004 C026 112.0(2) . . ?
C016 C66 C018 118.8(2) . . ?
C016 C66 C007 119.4(2) . . ?
C018 C66 C007 121.8(2) . . ?
N23 C51 C017 130.5(2) . . ?
N23 C51 C010 106.6(2) . . ?
C017 C51 C010 122.9(2) . . ?
C015 C007 C66 115.42(19) . . ?
C015 C007 C009 103.23(18) . . ?
C66 C007 C009 112.26(19) . . ?
C021 C008 C010 118.6(2) . . ?
C014 C009 C007 112.59(19) . . ?
C014 C009 C011 109.86(18) . . ?
C007 C009 C011 108.13(18) . . ?
C008 C010 C51 118.6(2) . . ?
C008 C010 C012 133.4(2) . . ?
C51 C010 C012 107.9(2) . . ?
N004 C011 N23 110.94(19) . . ?
N004 C011 C009 118.6(2) . . ?
N23 C011 C009 101.40(18) . . ?
C015 C012 C010 105.6(2) . . ?
C015 C012 C024 127.6(2) . . ?
C010 C012 C024 126.8(2) . . ?
O001 C013 C025 107.1(2) . . ?
O002 C014 O001 124.3(2) . . ?
O002 C014 C009 125.3(2) . . ?
O001 C014 C009 110.4(2) . . ?
C012 C015 N23 110.6(2) . . ?
C012 C015 C007 139.2(2) . . ?
N23 C015 C007 110.1(2) . . ?
C66 C016 C023 120.5(2) . . ?
C022 C017 C51 116.8(2) . . ?
C66 C018 C019 120.8(2) . . ?
C020 C019 C018 120.1(2) . . ?
C019 C020 C023 119.5(2) . . ?
C008 C021 C022 121.5(2) . . ?
C017 C022 C021 121.6(2) . . ?
C020 C023 C016 120.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_28novcm
_database_code_depnum_ccdc_archive 'CCDC 1434412'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H26 N2 O2'
_chemical_formula_sum            'C29 H26 N2 O2'
_chemical_formula_weight         434.52

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                   9.929(4)
_cell_length_b                   10.675(4)
_cell_length_c                   12.143(4)
_cell_angle_alpha                90.655(7)
_cell_angle_beta                 113.506(6)
_cell_angle_gamma                109.344(6)
_cell_volume                     1098.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      25.000

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5750
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3823
_reflns_number_gt                3016
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.4484P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3823
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
C1 C 0.3889(3) 0.5139(2) 0.30622(19) 0.0228(5) Uani 1 1 d . . .
C2 C 0.3043(2) 0.4557(2) 0.37074(19) 0.0222(5) Uani 1 1 d . . .
C3 C 0.2927(3) 0.5673(2) 0.43210(19) 0.0231(5) Uani 1 1 d . . .
C4 C 0.2286(3) 0.5796(2) 0.5142(2) 0.0258(5) Uani 1 1 d . . .
H4 H 0.1771 0.5023 0.5407 0.031 Uiso 1 1 calc R . .
C5 C 0.2417(3) 0.7066(2) 0.5561(2) 0.0273(5) Uani 1 1 d . . .
H5 H 0.1980 0.7151 0.6112 0.033 Uiso 1 1 calc R . .
C6 C 0.3172(3) 0.8222(2) 0.5194(2) 0.0253(5) Uani 1 1 d . . .
H6 H 0.3233 0.9074 0.5495 0.030 Uiso 1 1 calc R . .
C7 C 0.3834(3) 0.8142(2) 0.43980(19) 0.0248(5) Uani 1 1 d . . .
H7 H 0.4349 0.8925 0.4144 0.030 Uiso 1 1 calc R . .
C8 C 0.3716(2) 0.6876(2) 0.39840(18) 0.0220(5) Uani 1 1 d . . .
C9 C 0.5299(3) 0.7240(2) 0.26531(19) 0.0234(5) Uani 1 1 d . . .
H9 H 0.6420 0.7610 0.3280 0.028 Uiso 1 1 calc R . .
C10 C 0.5072(3) 0.6062(2) 0.17341(19) 0.0242(5) Uani 1 1 d . . .
H10 H 0.4173 0.5997 0.0942 0.029 Uiso 1 1 calc R . .
C11 C 0.4575(3) 0.4766(2) 0.2266(2) 0.0240(5) Uani 1 1 d . . .
H11A H 0.3779 0.4001 0.1611 0.029 Uiso 1 1 calc R . .
H11B H 0.5497 0.4524 0.2748 0.029 Uiso 1 1 calc R . .
C12 C 0.5878(3) 0.9613(2) 0.21056(19) 0.0249(5) Uani 1 1 d . . .
H12 H 0.6990 0.9933 0.2570 0.030 Uiso 1 1 calc R . .
C13 C 0.4860(3) 0.8356(2) 0.20587(19) 0.0226(5) Uani 1 1 d . . .
C14 C 0.3310(3) 0.8287(2) 0.12464(19) 0.0247(5) Uani 1 1 d . . .
C15 C 0.1799(3) 0.7282(3) 0.0778(2) 0.0311(6) Uani 1 1 d . . .
H15 H 0.1645 0.6424 0.1024 0.037 Uiso 1 1 calc R . .
C16 C 0.0540(3) 0.7557(3) -0.0044(2) 0.0378(6) Uani 1 1 d . . .
H16 H -0.0486 0.6877 -0.0372 0.045 Uiso 1 1 calc R . .
C17 C 0.0748(3) 0.8821(3) -0.0403(2) 0.0395(6) Uani 1 1 d . . .
H17 H -0.0141 0.8981 -0.0972 0.047 Uiso 1 1 calc R . .
C18 C 0.2215(3) 0.9842(3) 0.0048(2) 0.0352(6) Uani 1 1 d . . .
H18 H 0.2350 1.0705 -0.0188 0.042 Uiso 1 1 calc R . .
C19 C 0.3486(3) 0.9552(2) 0.0863(2) 0.0269(5) Uani 1 1 d . . .
C20 C 0.5749(3) 1.1720(2) 0.1236(2) 0.0336(6) Uani 1 1 d . . .
H20A H 0.5639 1.2329 0.1777 0.050 Uiso 1 1 calc R . .
H20B H 0.5196 1.1816 0.0389 0.050 Uiso 1 1 calc R . .
H20C H 0.6870 1.1945 0.1438 0.050 Uiso 1 1 calc R . .
C21 C 0.2363(3) 0.3109(2) 0.37136(19) 0.0245(5) Uani 1 1 d . . .
C22 C 0.1101(3) 0.2571(2) 0.4028(2) 0.0277(5) Uani 1 1 d . . .
H22 H 0.0692 0.3161 0.4264 0.033 Uiso 1 1 calc R . .
C23 C 0.0431(3) 0.1201(2) 0.4005(2) 0.0319(6) Uani 1 1 d . . .
H23 H -0.0413 0.0866 0.4238 0.038 Uiso 1 1 calc R . .
C24 C 0.0996(3) 0.0315(2) 0.3639(2) 0.0332(6) Uani 1 1 d . . .
H24 H 0.0532 -0.0627 0.3610 0.040 Uiso 1 1 calc R . .
C25 C 0.2238(3) 0.0821(2) 0.3321(2) 0.0324(6) Uani 1 1 d . . .
H25 H 0.2625 0.0223 0.3065 0.039 Uiso 1 1 calc R . .
C26 C 0.2928(3) 0.2199(2) 0.3371(2) 0.0283(5) Uani 1 1 d . . .
H26 H 0.3799 0.2531 0.3170 0.034 Uiso 1 1 calc R . .
C27 C 0.6518(3) 0.6309(2) 0.1506(2) 0.0253(5) Uani 1 1 d . . .
C28 C 0.9181(3) 0.6413(2) 0.2397(2) 0.0294(5) Uani 1 1 d . . .
H28A H 1.0105 0.6799 0.3194 0.035 Uiso 1 1 calc R . .
H28B H 0.9327 0.7021 0.1810 0.035 Uiso 1 1 calc R . .
C29 C 0.9067(3) 0.5034(2) 0.1958(2) 0.0332(6) Uani 1 1 d . . .
H29A H 0.8803 0.4409 0.2490 0.050 Uiso 1 1 calc R . .
H29B H 1.0082 0.5091 0.1976 0.050 Uiso 1 1 calc R . .
H29C H 0.8243 0.4708 0.1122 0.050 Uiso 1 1 calc R . .
N1 N 0.4278(2) 0.65108(18) 0.32130(16) 0.0230(4) Uani 1 1 d . . .
N2 N 0.5073(2) 1.03431(18) 0.13927(17) 0.0274(5) Uani 1 1 d . . .
O1 O 0.65788(19) 0.64994(17) 0.05493(14) 0.0337(4) Uani 1 1 d . . .
O2 O 0.77453(18) 0.63052(16) 0.25155(14) 0.0304(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.374(3) . ?
C1 C2 1.377(3) . ?
C1 C11 1.501(3) . ?
C2 C3 1.458(3) . ?
C2 C21 1.469(3) . ?
C3 C4 1.406(3) . ?
C3 C8 1.425(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.384(3) . ?
C7 C8 1.388(3) . ?
C8 N1 1.375(3) . ?
C9 N1 1.461(3) . ?
C9 C13 1.498(3) . ?
C9 C10 1.568(3) . ?
C10 C27 1.508(3) . ?
C10 C11 1.548(3) . ?
C12 N2 1.368(3) . ?
C12 C13 1.370(3) . ?
C13 C14 1.435(3) . ?
C14 C15 1.402(3) . ?
C14 C19 1.412(3) . ?
C15 C16 1.378(3) . ?
C16 C17 1.397(4) . ?
C17 C18 1.381(4) . ?
C18 C19 1.392(3) . ?
C19 N2 1.381(3) . ?
C20 N2 1.449(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.403(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.396(3) . ?
C24 C25 1.381(3) . ?
C25 C26 1.391(3) . ?
C27 O1 1.203(3) . ?
C27 O2 1.341(3) . ?
C28 O2 1.457(3) . ?
C28 C29 1.513(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 110.90(19) . . ?
N1 C1 C11 108.69(18) . . ?
C2 C1 C11 140.4(2) . . ?
C1 C2 C3 105.21(18) . . ?
C1 C2 C21 126.1(2) . . ?
C3 C2 C21 128.61(19) . . ?
C4 C3 C8 117.7(2) . . ?
C4 C3 C2 135.0(2) . . ?
C8 C3 C2 107.32(18) . . ?
C5 C4 C3 118.9(2) . . ?
C4 C5 C6 122.0(2) . . ?
C7 C6 C5 120.8(2) . . ?
C6 C7 C8 117.5(2) . . ?
N1 C8 C7 129.7(2) . . ?
N1 C8 C3 107.15(19) . . ?
C7 C8 C3 123.2(2) . . ?
N1 C9 C13 113.64(18) . . ?
N1 C9 C10 100.62(16) . . ?
C13 C9 C10 113.65(17) . . ?
C27 C10 C11 114.90(18) . . ?
C27 C10 C9 111.96(18) . . ?
C11 C10 C9 105.55(16) . . ?
C1 C11 C10 103.48(17) . . ?
N2 C12 C13 110.7(2) . . ?
C12 C13 C14 106.37(19) . . ?
C12 C13 C9 126.6(2) . . ?
C14 C13 C9 126.9(2) . . ?
C15 C14 C19 118.7(2) . . ?
C15 C14 C13 134.6(2) . . ?
C19 C14 C13 106.64(19) . . ?
C16 C15 C14 119.1(2) . . ?
C15 C16 C17 121.0(2) . . ?
C18 C17 C16 121.7(2) . . ?
C17 C18 C19 117.1(2) . . ?
N2 C19 C18 129.4(2) . . ?
N2 C19 C14 108.1(2) . . ?
C18 C19 C14 122.5(2) . . ?
C22 C21 C26 117.0(2) . . ?
C22 C21 C2 121.7(2) . . ?
C26 C21 C2 121.2(2) . . ?
C23 C22 C21 121.8(2) . . ?
C22 C23 C24 120.0(2) . . ?
C25 C24 C23 119.3(2) . . ?
C24 C25 C26 120.4(2) . . ?
C25 C26 C21 121.4(2) . . ?
O1 C27 O2 123.9(2) . . ?
O1 C27 C10 124.8(2) . . ?
O2 C27 C10 111.26(18) . . ?
O2 C28 C29 109.63(19) . . ?
C1 N1 C8 109.41(18) . . ?
C1 N1 C9 115.20(18) . . ?
C8 N1 C9 134.99(18) . . ?
C12 N2 C19 108.17(19) . . ?
C12 N2 C20 126.4(2) . . ?
C19 N2 C20 125.4(2) . . ?
C27 O2 C28 117.00(17) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.057
