# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_zhu2_97k
_database_code_depnum_ccdc_archive 'CCDC 1408277'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_audit_creation_date             2013-10-09
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H28 N2 O4'
_chemical_formula_sum            'C28 H28 N2 O4'
_chemical_formula_weight         456.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6401(3)
_cell_length_b                   26.2037(8)
_cell_length_c                   9.8735(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.829(4)
_cell_angle_gamma                90.00
_cell_volume                     2346.23(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4686
_cell_measurement_temperature    97.2(6)
_cell_measurement_theta_max      71.4480
_cell_measurement_theta_min      5.0350
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7699
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         5.05
_diffrn_ambient_temperature      97.2(6)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.9873
_diffrn_measured_fraction_theta_max 0.6433
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   38.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega   32.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega -121.00  -35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -57.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   75.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega   75.00  117.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega -110.00  -31.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  111.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   56.00   86.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   75.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   48.00   89.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00  155.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -12.0000  -90.0000 114

#__ type_ start__ end____ width___ exp.time_
 16 omega  -21.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 90
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0672378000
_diffrn_orient_matrix_UB_12      -0.0527350000
_diffrn_orient_matrix_UB_13      0.0083632000
_diffrn_orient_matrix_UB_21      -0.1258632000
_diffrn_orient_matrix_UB_22      0.0109172000
_diffrn_orient_matrix_UB_23      -0.1424008000
_diffrn_orient_matrix_UB_31      0.0922112000
_diffrn_orient_matrix_UB_32      -0.0235882000
_diffrn_orient_matrix_UB_33      -0.0846058000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3655
_reflns_number_total             4110
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0703P)²+0.4507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1217
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.39329(11) 0.15389(5) 0.07042(11) 0.0277(3) Uani 1 1 d . . .
O2 O 0.41027(11) 0.21255(4) 0.24330(12) 0.0263(3) Uani 1 1 d . . .
O3 O 0.90027(11) 0.20535(4) 0.35061(12) 0.0259(3) Uani 1 1 d . . .
O4 O 0.67490(11) 0.21656(4) 0.18369(11) 0.0244(3) Uani 1 1 d . . .
N1 N 0.74199(12) 0.08333(5) 0.53745(13) 0.0202(3) Uani 1 1 d . . .
C2 C 0.62229(15) 0.05750(6) 0.42841(15) 0.0197(3) Uani 1 1 d . . .
H2 H 0.5748 0.0337 0.4787 0.024 Uiso 1 1 calc R . .
N3 N 0.50988(12) 0.09477(5) 0.34744(13) 0.0194(3) Uani 1 1 d . . .
C4 C 0.56006(15) 0.13919(6) 0.30761(15) 0.0194(3) Uani 1 1 d . . .
C5 C 0.70628(15) 0.15173(6) 0.35702(15) 0.0199(3) Uani 1 1 d . . .
C6 C 0.81585(15) 0.11935(6) 0.46971(15) 0.0204(3) Uani 1 1 d . . .
H6A H 0.8770 0.1000 0.4246 0.024 Uiso 1 1 calc R . .
H6B H 0.8821 0.1418 0.5446 0.024 Uiso 1 1 calc R . .
C11 C 0.71554(16) 0.10001(6) 0.66386(16) 0.0213(3) Uani 1 1 d . . .
C12 C 0.83498(17) 0.11813(6) 0.77879(17) 0.0258(3) Uani 1 1 d . . .
H12 H 0.9294 0.1206 0.7688 0.031 Uiso 1 1 calc R . .
C13 C 0.81759(19) 0.13266(7) 0.90740(18) 0.0316(4) Uani 1 1 d . . .
H13 H 0.8997 0.1454 0.9839 0.038 Uiso 1 1 calc R . .
C14 C 0.6809(2) 0.12876(7) 0.92509(18) 0.0319(4) Uani 1 1 d . . .
H14 H 0.6689 0.1389 1.0129 0.038 Uiso 1 1 calc R . .
C15 C 0.56294(18) 0.10998(6) 0.81316(18) 0.0284(4) Uani 1 1 d . . .
H15 H 0.4697 0.1064 0.8251 0.034 Uiso 1 1 calc R . .
C16 C 0.57862(16) 0.09617(6) 0.68270(16) 0.0240(3) Uani 1 1 d . . .
H16 H 0.4956 0.0841 0.6061 0.029 Uiso 1 1 calc R . .
C21 C 0.68250(15) 0.02561(6) 0.33108(16) 0.0207(3) Uani 1 1 d . . .
C22 C 0.78460(16) -0.01260(6) 0.39409(16) 0.0245(3) Uani 1 1 d . . .
H22 H 0.8185 -0.0170 0.4956 0.029 Uiso 1 1 calc R . .
C23 C 0.83715(17) -0.04425(6) 0.30969(18) 0.0279(3) Uani 1 1 d . . .
H23 H 0.9060 -0.0704 0.3535 0.034 Uiso 1 1 calc R . .
C24 C 0.78934(16) -0.03782(6) 0.16138(17) 0.0262(3) Uani 1 1 d . . .
H24 H 0.8242 -0.0597 0.1033 0.031 Uiso 1 1 calc R . .
C25 C 0.69034(15) 0.00085(7) 0.09888(17) 0.0253(3) Uani 1 1 d . . .
H25 H 0.6593 0.0059 -0.0023 0.030 Uiso 1 1 calc R . .
C26 C 0.63588(15) 0.03237(6) 0.18278(16) 0.0224(3) Uani 1 1 d . . .
H26 H 0.5669 0.0585 0.1387 0.027 Uiso 1 1 calc R . .
C31 C 0.35667(14) 0.08382(6) 0.31395(15) 0.0192(3) Uani 1 1 d . . .
C32 C 0.30142(16) 0.03655(6) 0.25611(15) 0.0215(3) Uani 1 1 d . . .
H32 H 0.3660 0.0110 0.2436 0.026 Uiso 1 1 calc R . .
C33 C 0.15042(16) 0.02698(6) 0.21667(16) 0.0258(3) Uani 1 1 d . . .
H33 H 0.1119 -0.0052 0.1770 0.031 Uiso 1 1 calc R . .
C34 C 0.05642(16) 0.06434(7) 0.23531(17) 0.0273(4) Uani 1 1 d . . .
H34 H -0.0467 0.0582 0.2055 0.033 Uiso 1 1 calc R . .
C35 C 0.11300(16) 0.11066(6) 0.29744(17) 0.0261(3) Uani 1 1 d . . .
H35 H 0.0486 0.1360 0.3115 0.031 Uiso 1 1 calc R . .
C36 C 0.26333(16) 0.12023(6) 0.33926(16) 0.0227(3) Uani 1 1 d . . .
H36 H 0.3023 0.1515 0.3850 0.027 Uiso 1 1 calc R . .
C40 C 0.44534(15) 0.16934(6) 0.19160(16) 0.0211(3) Uani 1 1 d . . .
C41 C 0.31037(19) 0.24676(7) 0.1382(2) 0.0363(4) Uani 1 1 d . . .
H41A H 0.3301 0.2444 0.0463 0.044 Uiso 1 1 calc R . .
H41B H 0.3297 0.2823 0.1734 0.044 Uiso 1 1 calc R . .
C42 C 0.1540(2) 0.23437(11) 0.1120(3) 0.0708(9) Uani 1 1 d . . .
H42A H 0.0910 0.2589 0.0435 0.106 Uiso 1 1 calc R . .
H42B H 0.1342 0.2361 0.2029 0.106 Uiso 1 1 calc R . .
H42C H 0.1329 0.1998 0.0721 0.106 Uiso 1 1 calc R . .
C50 C 0.77024(15) 0.19374(6) 0.29940(15) 0.0200(3) Uani 1 1 d . . .
C51 C 0.72826(17) 0.25917(6) 0.12107(18) 0.0280(4) Uani 1 1 d . . .
H51A H 0.6692 0.2620 0.0175 0.034 Uiso 1 1 calc R . .
H51B H 0.8322 0.2531 0.1296 0.034 Uiso 1 1 calc R . .
C52 C 0.7174(2) 0.30809(7) 0.1960(2) 0.0381(4) Uani 1 1 d . . .
H52A H 0.7420 0.3369 0.1449 0.057 Uiso 1 1 calc R . .
H52B H 0.7865 0.3071 0.2952 0.057 Uiso 1 1 calc R . .
H52C H 0.6167 0.3122 0.1970 0.057 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 C40 1.2000(19) . ?
O2 C40 1.3318(19) . ?
O2 C41 1.460(2) . ?
O3 C50 1.2204(18) . ?
O4 C50 1.3398(19) . ?
O4 C51 1.4525(18) . ?
N1 C2 1.4512(18) . ?
N1 C6 1.4725(18) . ?
N1 C11 1.4246(18) . ?
C2 N3 1.4763(18) . ?
C2 C21 1.5288(19) . ?
N3 C4 1.3684(19) . ?
N3 C31 1.4289(17) . ?
C4 C5 1.366(2) . ?
C4 C40 1.517(2) . ?
C5 C6 1.509(2) . ?
C5 C50 1.467(2) . ?
C11 C12 1.397(2) . ?
C11 C16 1.398(2) . ?
C12 C13 1.389(2) . ?
C13 C14 1.390(2) . ?
C14 C15 1.380(2) . ?
C15 C16 1.395(2) . ?
C21 C22 1.394(2) . ?
C21 C26 1.390(2) . ?
C22 C23 1.388(2) . ?
C23 C24 1.388(2) . ?
C24 C25 1.385(2) . ?
C25 C26 1.393(2) . ?
C31 C32 1.392(2) . ?
C31 C36 1.391(2) . ?
C32 C33 1.396(2) . ?
C33 C34 1.388(2) . ?
C34 C35 1.386(2) . ?
C35 C36 1.388(2) . ?
C41 C42 1.477(3) . ?
C51 C52 1.501(2) . ?

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
C40 O2 C41 116.20(13) . . ?
C50 O4 C51 117.81(11) . . ?
C2 N1 C6 110.33(11) . . ?
C11 N1 C2 117.35(11) . . ?
C11 N1 C6 117.33(12) . . ?
N1 C2 N3 110.24(12) . . ?
N1 C2 C21 110.21(11) . . ?
N3 C2 C21 112.75(12) . . ?
C4 N3 C2 116.89(11) . . ?
C4 N3 C31 122.87(12) . . ?
C31 N3 C2 120.25(12) . . ?
N3 C4 C40 114.96(12) . . ?
C5 C4 N3 121.64(13) . . ?
C5 C4 C40 122.96(13) . . ?
C4 C5 C6 120.49(13) . . ?
C4 C5 C50 124.08(14) . . ?
C50 C5 C6 115.26(12) . . ?
N1 C6 C5 111.72(11) . . ?
C12 C11 N1 118.21(13) . . ?
C12 C11 C16 118.14(13) . . ?
C16 C11 N1 123.52(14) . . ?
C13 C12 C11 120.91(14) . . ?
C12 C13 C14 120.53(16) . . ?
C15 C14 C13 118.96(14) . . ?
C14 C15 C16 120.94(14) . . ?
C15 C16 C11 120.49(15) . . ?
C22 C21 C2 118.24(13) . . ?
C26 C21 C2 122.45(13) . . ?
C26 C21 C22 119.28(14) . . ?
C23 C22 C21 120.51(14) . . ?
C22 C23 C24 120.17(15) . . ?
C25 C24 C23 119.40(14) . . ?
C24 C25 C26 120.71(14) . . ?
C21 C26 C25 119.91(14) . . ?
C32 C31 N3 119.68(13) . . ?
C36 C31 N3 120.10(13) . . ?
C36 C31 C32 120.22(13) . . ?
C31 C32 C33 119.47(14) . . ?
C34 C33 C32 120.15(15) . . ?
C35 C34 C33 119.99(13) . . ?
C34 C35 C36 120.29(14) . . ?
C35 C36 C31 119.75(15) . . ?
O1 C40 O2 126.47(14) . . ?
O1 C40 C4 121.90(14) . . ?
O2 C40 C4 111.61(12) . . ?
O2 C41 C42 112.19(15) . . ?
O3 C50 O4 123.58(13) . . ?
O3 C50 C5 122.27(14) . . ?
O4 C50 C5 114.10(12) . . ?
O4 C51 C52 110.64(13) . . ?

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
N1 C2 N3 C4 43.23(16) . . . . ?
N1 C2 N3 C31 -136.75(12) . . . . ?
N1 C2 C21 C22 59.23(17) . . . . ?
N1 C2 C21 C26 -122.75(14) . . . . ?
N1 C11 C12 C13 -176.92(15) . . . . ?
N1 C11 C16 C15 175.52(14) . . . . ?
C2 N1 C6 C5 46.94(15) . . . . ?
C2 N1 C11 C12 170.79(13) . . . . ?
C2 N1 C11 C16 -4.9(2) . . . . ?
C2 N3 C4 C5 -8.84(19) . . . . ?
C2 N3 C4 C40 163.70(12) . . . . ?
C2 N3 C31 C32 -47.45(18) . . . . ?
C2 N3 C31 C36 132.46(14) . . . . ?
C2 C21 C22 C23 176.82(13) . . . . ?
C2 C21 C26 C25 -177.48(13) . . . . ?
N3 C2 C21 C22 -177.12(12) . . . . ?
N3 C2 C21 C26 0.90(19) . . . . ?
N3 C4 C5 C6 -6.3(2) . . . . ?
N3 C4 C5 C50 168.71(13) . . . . ?
N3 C4 C40 O1 -67.67(17) . . . . ?
N3 C4 C40 O2 110.64(13) . . . . ?
N3 C31 C32 C33 -176.72(13) . . . . ?
N3 C31 C36 C35 175.63(13) . . . . ?
C4 N3 C31 C32 132.56(14) . . . . ?
C4 N3 C31 C36 -47.52(19) . . . . ?
C4 C5 C6 N1 -13.28(18) . . . . ?
C4 C5 C50 O3 176.53(14) . . . . ?
C4 C5 C50 O4 -5.8(2) . . . . ?
C5 C4 C40 O1 104.76(17) . . . . ?
C5 C4 C40 O2 -76.93(16) . . . . ?
C6 N1 C2 N3 -62.15(14) . . . . ?
C6 N1 C2 C21 62.94(15) . . . . ?
C6 N1 C11 C12 -54.17(18) . . . . ?
C6 N1 C11 C16 130.10(15) . . . . ?
C6 C5 C50 O3 -8.2(2) . . . . ?
C6 C5 C50 O4 169.50(12) . . . . ?
C11 N1 C2 N3 75.82(15) . . . . ?
C11 N1 C2 C21 -159.09(12) . . . . ?
C11 N1 C6 C5 -91.05(15) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C11 C16 C15 -0.2(2) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C14 C15 C16 C11 1.5(2) . . . . ?
C16 C11 C12 C13 -1.0(2) . . . . ?
C21 C2 N3 C4 -80.40(15) . . . . ?
C21 C2 N3 C31 99.62(14) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C22 C21 C26 C25 0.5(2) . . . . ?
C22 C23 C24 C25 0.8(2) . . . . ?
C23 C24 C25 C26 -1.6(2) . . . . ?
C24 C25 C26 C21 0.9(2) . . . . ?
C26 C21 C22 C23 -1.3(2) . . . . ?
C31 N3 C4 C5 171.14(13) . . . . ?
C31 N3 C4 C40 -16.32(18) . . . . ?
C31 C32 C33 C34 -0.1(2) . . . . ?
C32 C31 C36 C35 -4.5(2) . . . . ?
C32 C33 C34 C35 -2.1(2) . . . . ?
C33 C34 C35 C36 1.0(2) . . . . ?
C34 C35 C36 C31 2.3(2) . . . . ?
C36 C31 C32 C33 3.4(2) . . . . ?
C40 O2 C41 C42 87.0(2) . . . . ?
C40 C4 C5 C6 -178.25(12) . . . . ?
C40 C4 C5 C50 -3.2(2) . . . . ?
C41 O2 C40 O1 -7.0(2) . . . . ?
C41 O2 C40 C4 174.77(12) . . . . ?
C50 O4 C51 C52 -85.74(16) . . . . ?
C50 C5 C6 N1 171.28(12) . . . . ?
C51 O4 C50 O3 -3.4(2) . . . . ?
C51 O4 C50 C5 178.95(12) . . . . ?

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1408278'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 N2 O4'
_chemical_formula_weight         456.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   9.65524(16)
_cell_length_b                   26.2814(3)
_cell_length_c                   9.90428(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.134(2)
_cell_angle_gamma                90.00
_cell_volume                     2359.66(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    327
_cell_measurement_theta_min      5.05
_cell_measurement_theta_max      67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12628
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         5.05
_diffrn_reflns_theta_max         67.00
_reflns_number_total             4205
_reflns_number_gt                3638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0451P)²+0.4657P] 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         4205
_refine_ls_number_parameters     327
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
C30 C 0.44385(14) 0.16864(5) 0.18855(14) 0.0254(3) Uani 1 1 d . A .
O33 O 0.40758(11) 0.21171(4) 0.23871(11) 0.0338(2) Uani 1 1 d U . .
C33A C 0.3145(6) 0.24731(17) 0.1393(6) 0.0367(9) Uani 0.726(13) 1 d PU A 1
H33A H 0.3366 0.2470 0.0488 0.044 Uiso 0.726(13) 1 calc PR A 1
H33B H 0.3335 0.2820 0.1803 0.044 Uiso 0.726(13) 1 calc PR A 1
C34A C 0.1534(4) 0.2335(3) 0.1079(8) 0.0716(17) Uani 0.726(13) 1 d PU A 1
H34A H 0.0902 0.2591 0.0439 0.107 Uiso 0.726(13) 1 calc PR A 1
H34B H 0.1329 0.2324 0.1981 0.107 Uiso 0.726(13) 1 calc PR A 1
H34C H 0.1333 0.2001 0.0613 0.107 Uiso 0.726(13) 1 calc PR A 1
C33B C 0.2758(16) 0.2372(6) 0.1101(17) 0.047(2) Uani 0.274(13) 1 d PU A 2
H33C H 0.3135 0.2664 0.0698 0.057 Uiso 0.274(13) 1 calc PR A 2
H33D H 0.2333 0.2120 0.0323 0.057 Uiso 0.274(13) 1 calc PR A 2
C34B C 0.1663(12) 0.2538(5) 0.1657(14) 0.050(2) Uani 0.274(13) 1 d PU A 2
H34D H 0.0875 0.2713 0.0899 0.076 Uiso 0.274(13) 1 calc PR A 2
H34E H 0.2106 0.2773 0.2460 0.076 Uiso 0.274(13) 1 calc PR A 2
H34F H 0.1252 0.2244 0.1997 0.076 Uiso 0.274(13) 1 calc PR A 2
O26 O 0.67315(10) 0.21656(4) 0.18284(10) 0.0307(2) Uani 1 1 d . . .
O29 O 0.89879(10) 0.20463(4) 0.34817(11) 0.0323(2) Uani 1 1 d . . .
N1 N 0.50888(11) 0.09477(4) 0.34547(11) 0.0219(2) Uani 1 1 d . A .
O34 O 0.39319(11) 0.15287(4) 0.06786(10) 0.0355(2) Uani 1 1 d . . .
N3 N 0.74176(11) 0.08364(4) 0.53602(11) 0.0225(2) Uani 1 1 d . A .
C5 C 0.70461(14) 0.15170(5) 0.35496(13) 0.0227(3) Uani 1 1 d . A .
C25 C 0.76910(14) 0.19339(5) 0.29806(14) 0.0235(3) Uani 1 1 d . . .
C8 C 0.26296(14) 0.11995(5) 0.33710(14) 0.0264(3) Uani 1 1 d . A .
H8 H 0.3017 0.1513 0.3820 0.032 Uiso 1 1 calc R . .
C6 C 0.55947(13) 0.13907(4) 0.30541(13) 0.0218(3) Uani 1 1 d . . .
C14 C 0.58101(15) 0.09642(5) 0.68202(14) 0.0289(3) Uani 1 1 d . A .
H14 H 0.4975 0.0845 0.6054 0.035 Uiso 1 1 calc R . .
C4 C 0.81503(13) 0.11940(5) 0.46839(13) 0.0235(3) Uani 1 1 d . . .
H4A H 0.8760 0.1001 0.4236 0.028 Uiso 1 1 calc R A .
H4B H 0.8815 0.1418 0.5431 0.028 Uiso 1 1 calc R . .
C20 C 0.63594(14) 0.03227(5) 0.18360(14) 0.0258(3) Uani 1 1 d . . .
H20 H 0.5674 0.0584 0.1389 0.031 Uiso 1 1 calc R . .
C2 C 0.62207(13) 0.05782(4) 0.42744(13) 0.0217(3) Uani 1 1 d . . .
H2 H 0.5749 0.0342 0.4779 0.026 Uiso 1 1 calc R A .
C19 C 0.68162(13) 0.02580(5) 0.33113(13) 0.0229(3) Uani 1 1 d . A .
C12 C 0.30052(14) 0.03669(5) 0.25428(13) 0.0248(3) Uani 1 1 d . A .
H12 H 0.3646 0.0112 0.2412 0.030 Uiso 1 1 calc R . .
C18 C 0.83740(16) 0.11817(5) 0.77742(15) 0.0306(3) Uani 1 1 d . A .
H18 H 0.9314 0.1207 0.7670 0.037 Uiso 1 1 calc R . .
C7 C 0.35679(13) 0.08381(5) 0.31233(13) 0.0217(2) Uani 1 1 d . . .
C13 C 0.71679(14) 0.10017(4) 0.66289(13) 0.0242(3) Uani 1 1 d . . .
C11 C 0.15057(15) 0.02710(5) 0.21568(15) 0.0306(3) Uani 1 1 d . . .
H11 H 0.1121 -0.0050 0.1761 0.037 Uiso 1 1 calc R A .
C24 C 0.78270(15) -0.01249(5) 0.39497(15) 0.0294(3) Uani 1 1 d . . .
H24 H 0.8159 -0.0169 0.4963 0.035 Uiso 1 1 calc R A .
C9 C 0.11319(15) 0.11028(5) 0.29638(16) 0.0325(3) Uani 1 1 d . . .
H9 H 0.0491 0.1354 0.3109 0.039 Uiso 1 1 calc R A .
C27 C 0.72687(17) 0.25854(5) 0.11924(16) 0.0359(3) Uani 1 1 d . . .
H27A H 0.6666 0.2613 0.0160 0.043 Uiso 1 1 calc R . .
H27B H 0.8302 0.2519 0.1268 0.043 Uiso 1 1 calc R . .
C21 C 0.69009(14) 0.00065(5) 0.10046(14) 0.0303(3) Uani 1 1 d . A .
H21 H 0.6593 0.0057 -0.0006 0.036 Uiso 1 1 calc R . .
C22 C 0.78817(15) -0.03793(5) 0.16352(15) 0.0319(3) Uani 1 1 d . . .
H22 H 0.8230 -0.0599 0.1061 0.038 Uiso 1 1 calc R A .
C23 C 0.83524(16) -0.04419(5) 0.31159(16) 0.0349(3) Uani 1 1 d . A .
H23 H 0.9038 -0.0703 0.3560 0.042 Uiso 1 1 calc R . .
C10 C 0.05635(14) 0.06412(6) 0.23458(15) 0.0334(3) Uani 1 1 d . A .
H10 H -0.0467 0.0578 0.2052 0.040 Uiso 1 1 calc R . .
C17 C 0.82095(19) 0.13232(6) 0.90619(16) 0.0406(4) Uani 1 1 d . . .
H17 H 0.9036 0.1448 0.9827 0.049 Uiso 1 1 calc R A .
C15 C 0.56627(17) 0.10995(5) 0.81254(16) 0.0361(3) Uani 1 1 d . . .
H15 H 0.4734 0.1064 0.8248 0.043 Uiso 1 1 calc R A .
C16 C 0.6853(2) 0.12839(6) 0.92401(16) 0.0420(4) Uani 1 1 d . A .
H16 H 0.6744 0.1383 1.0121 0.050 Uiso 1 1 calc R . .
C28 C 0.7193(2) 0.30749(6) 0.1936(2) 0.0510(4) Uani 1 1 d . . .
H28A H 0.7440 0.3358 0.1416 0.076 Uiso 1 1 calc R . .
H28B H 0.7897 0.3065 0.2923 0.076 Uiso 1 1 calc R . .
H28C H 0.6193 0.3122 0.1955 0.076 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
C30 O34 1.1989(17) . ?
C30 O33 1.3305(16) . ?
C30 C6 1.5166(17) . ?
O33 C33A 1.430(5) . ?
O33 C33B 1.604(13) . ?
C33A C34A 1.521(7) . ?
C33B C34B 1.420(19) . ?
O26 C25 1.3429(16) . ?
O26 C27 1.4519(16) . ?
O29 C25 1.2139(16) . ?
N1 C6 1.3729(16) . ?
N1 C7 1.4197(15) . ?
N1 C2 1.4784(15) . ?
N3 C13 1.4264(16) . ?
N3 C2 1.4480(15) . ?
N3 C4 1.4692(16) . ?
C5 C6 1.3570(18) . ?
C5 C25 1.4654(17) . ?
C5 C4 1.5149(17) . ?
C8 C9 1.3844(19) . ?
C8 C7 1.3914(18) . ?
C14 C13 1.3911(19) . ?
C14 C15 1.394(2) . ?
C20 C19 1.3838(18) . ?
C20 C21 1.3923(19) . ?
C2 C19 1.5253(17) . ?
C19 C24 1.3927(18) . ?
C12 C11 1.3873(18) . ?
C12 C7 1.3944(18) . ?
C18 C17 1.389(2) . ?
C18 C13 1.3990(19) . ?
C11 C10 1.388(2) . ?
C24 C23 1.386(2) . ?
C9 C10 1.384(2) . ?
C27 C28 1.496(2) . ?
C21 C22 1.381(2) . ?
C22 C23 1.388(2) . ?
C17 C16 1.384(2) . ?
C15 C16 1.379(2) . ?

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
O34 C30 O33 126.65(12) . . ?
O34 C30 C6 121.62(12) . . ?
O33 C30 C6 111.72(11) . . ?
C30 O33 C33A 118.9(2) . . ?
C30 O33 C33B 107.3(6) . . ?
C33A O33 C33B 16.5(6) . . ?
O33 C33A C34A 109.9(3) . . ?
C34B C33B O33 108.3(11) . . ?
C25 O26 C27 117.92(10) . . ?
C6 N1 C7 123.23(10) . . ?
C6 N1 C2 116.51(10) . . ?
C7 N1 C2 120.26(10) . . ?
C13 N3 C2 117.60(10) . . ?
C13 N3 C4 117.43(10) . . ?
C2 N3 C4 110.34(9) . . ?
C6 C5 C25 124.50(11) . . ?
C6 C5 C4 120.44(11) . . ?
C25 C5 C4 114.87(11) . . ?
O29 C25 O26 123.36(12) . . ?
O29 C25 C5 122.66(12) . . ?
O26 C25 C5 113.94(11) . . ?
C9 C8 C7 120.10(12) . . ?
C5 C6 N1 121.92(11) . . ?
C5 C6 C30 123.22(11) . . ?
N1 C6 C30 114.42(10) . . ?
C13 C14 C15 120.66(13) . . ?
N3 C4 C5 111.73(10) . . ?
C19 C20 C21 120.20(12) . . ?
N3 C2 N1 110.50(9) . . ?
N3 C2 C19 110.29(10) . . ?
N1 C2 C19 112.68(10) . . ?
C20 C19 C24 119.15(12) . . ?
C20 C19 C2 122.73(11) . . ?
C24 C19 C2 118.09(11) . . ?
C11 C12 C7 119.76(12) . . ?
C17 C18 C13 120.57(14) . . ?
C8 C7 C12 119.61(12) . . ?
C8 C7 N1 120.34(11) . . ?
C12 C7 N1 120.06(11) . . ?
C14 C13 C18 118.29(12) . . ?
C14 C13 N3 123.46(12) . . ?
C18 C13 N3 118.13(12) . . ?
C12 C11 C10 120.38(13) . . ?
C23 C24 C19 120.45(13) . . ?
C8 C9 C10 120.34(13) . . ?
O26 C27 C28 110.78(13) . . ?
C22 C21 C20 120.62(13) . . ?
C21 C22 C23 119.29(13) . . ?
C24 C23 C22 120.28(13) . . ?
C9 C10 C11 119.70(12) . . ?
C16 C17 C18 120.62(14) . . ?
C16 C15 C14 120.59(14) . . ?
C15 C16 C17 119.25(14) . . ?

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
O34 C30 O33 C33A -9.3(3) . . . . ?
C6 C30 O33 C33A 172.0(2) . . . . ?
O34 C30 O33 C33B 3.5(6) . . . . ?
C6 C30 O33 C33B -175.3(6) . . . . ?
C30 O33 C33A C34A 85.7(6) . . . . ?
C33B O33 C33A C34A 38(3) . . . . ?
C30 O33 C33B C34B 135.0(12) . . . . ?
C33A O33 C33B C34B -88(3) . . . . ?
C27 O26 C25 O29 -2.63(18) . . . . ?
C27 O26 C25 C5 179.74(11) . . . . ?
C6 C5 C25 O29 177.58(12) . . . . ?
C4 C5 C25 O29 -7.44(17) . . . . ?
C6 C5 C25 O26 -4.76(18) . . . . ?
C4 C5 C25 O26 170.22(10) . . . . ?
C25 C5 C6 N1 168.83(11) . . . . ?
C4 C5 C6 N1 -5.89(18) . . . . ?
C25 C5 C6 C30 -3.17(19) . . . . ?
C4 C5 C6 C30 -177.88(11) . . . . ?
C7 N1 C6 C5 170.77(11) . . . . ?
C2 N1 C6 C5 -8.99(17) . . . . ?
C7 N1 C6 C30 -16.58(16) . . . . ?
C2 N1 C6 C30 163.66(10) . . . . ?
O34 C30 C6 C5 104.14(15) . . . . ?
O33 C30 C6 C5 -77.06(15) . . . . ?
O34 C30 C6 N1 -68.40(16) . . . . ?
O33 C30 C6 N1 110.40(12) . . . . ?
C13 N3 C4 C5 -91.59(13) . . . . ?
C2 N3 C4 C5 46.92(13) . . . . ?
C6 C5 C4 N3 -13.57(16) . . . . ?
C25 C5 C4 N3 171.23(10) . . . . ?
C13 N3 C2 N1 76.36(13) . . . . ?
C4 N3 C2 N1 -62.07(12) . . . . ?
C13 N3 C2 C19 -158.39(10) . . . . ?
C4 N3 C2 C19 63.18(12) . . . . ?
C6 N1 C2 N3 43.16(14) . . . . ?
C7 N1 C2 N3 -136.61(11) . . . . ?
C6 N1 C2 C19 -80.72(13) . . . . ?
C7 N1 C2 C19 99.51(12) . . . . ?
C21 C20 C19 C24 0.33(19) . . . . ?
C21 C20 C19 C2 -177.61(11) . . . . ?
N3 C2 C19 C20 -122.32(12) . . . . ?
N1 C2 C19 C20 1.68(16) . . . . ?
N3 C2 C19 C24 59.71(14) . . . . ?
N1 C2 C19 C24 -176.29(11) . . . . ?
C9 C8 C7 C12 -3.85(19) . . . . ?
C9 C8 C7 N1 175.99(12) . . . . ?
C11 C12 C7 C8 2.94(18) . . . . ?
C11 C12 C7 N1 -176.89(11) . . . . ?
C6 N1 C7 C8 -47.62(17) . . . . ?
C2 N1 C7 C8 132.13(12) . . . . ?
C6 N1 C7 C12 132.21(12) . . . . ?
C2 N1 C7 C12 -48.03(16) . . . . ?
C15 C14 C13 C18 -0.44(19) . . . . ?
C15 C14 C13 N3 175.45(12) . . . . ?
C17 C18 C13 C14 -0.6(2) . . . . ?
C17 C18 C13 N3 -176.71(12) . . . . ?
C2 N3 C13 C14 -5.32(17) . . . . ?
C4 N3 C13 C14 130.17(12) . . . . ?
C2 N3 C13 C18 170.57(11) . . . . ?
C4 N3 C13 C18 -53.94(15) . . . . ?
C7 C12 C11 C10 0.0(2) . . . . ?
C20 C19 C24 C23 -1.0(2) . . . . ?
C2 C19 C24 C23 177.09(12) . . . . ?
C7 C8 C9 C10 1.8(2) . . . . ?
C25 O26 C27 C28 -85.96(15) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C20 C21 C22 C23 -1.5(2) . . . . ?
C19 C24 C23 C22 0.3(2) . . . . ?
C21 C22 C23 C24 0.9(2) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C12 C11 C10 C9 -2.0(2) . . . . ?
C13 C18 C17 C16 0.7(2) . . . . ?
C13 C14 C15 C16 1.5(2) . . . . ?
C14 C15 C16 C17 -1.4(2) . . . . ?
C18 C17 C16 C15 0.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1408279'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 N2 O4'
_chemical_formula_weight         456.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   9.6807(2)
_cell_length_b                   26.3829(6)
_cell_length_c                   9.9379(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.330(3)
_cell_angle_gamma                90.00
_cell_volume                     2380.08(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    327
_cell_measurement_theta_min      5.03
_cell_measurement_theta_max      67.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_T_max  0.8861
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7225
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.03
_diffrn_reflns_theta_max         67.00
_reflns_number_total             4189
_reflns_number_gt                3164
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0537P)²+0.0000P] 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         4189
_refine_ls_number_parameters     327
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.998
_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
C27A C 0.3160(8) 0.7474(3) 0.1383(9) 0.0459(13) Uani 0.635(17) 1 d PU A 1
H27A H 0.3370 0.7472 0.0477 0.055 Uiso 0.635(17) 1 calc PR A 1
H27B H 0.3371 0.7817 0.1808 0.055 Uiso 0.635(17) 1 calc PR A 1
C28A C 0.1540(7) 0.7337(4) 0.1087(13) 0.083(3) Uani 0.635(17) 1 d PU A 1
H28A H 0.0904 0.7588 0.0433 0.124 Uiso 0.635(17) 1 calc PR A 1
H28B H 0.1346 0.7336 0.1991 0.124 Uiso 0.635(17) 1 calc PR A 1
H28C H 0.1336 0.7000 0.0646 0.124 Uiso 0.635(17) 1 calc PR A 1
C27B C 0.2758(16) 0.7360(6) 0.1099(17) 0.057(2) Uani 0.365(17) 1 d PU A 2
H27C H 0.3139 0.7646 0.0686 0.068 Uiso 0.365(17) 1 calc PR A 2
H27D H 0.2319 0.7108 0.0330 0.068 Uiso 0.365(17) 1 calc PR A 2
C28B C 0.1686(13) 0.7535(5) 0.1641(15) 0.059(2) Uani 0.365(17) 1 d PU A 2
H28D H 0.0895 0.7704 0.0874 0.088 Uiso 0.365(17) 1 calc PR A 2
H28E H 0.2135 0.7775 0.2422 0.088 Uiso 0.365(17) 1 calc PR A 2
H28F H 0.1278 0.7247 0.2005 0.088 Uiso 0.365(17) 1 calc PR A 2
C2 C 0.81402(17) 0.61944(6) 0.46712(17) 0.0273(3) Uani 1 1 d . . .
H2A H 0.8746 0.6001 0.4226 0.033 Uiso 1 1 calc R . .
H2B H 0.8806 0.6418 0.5415 0.033 Uiso 1 1 calc R . .
C3 C 0.70385(17) 0.65151(6) 0.35386(17) 0.0260(3) Uani 1 1 d . . .
C4 C 0.55861(17) 0.63892(6) 0.30416(16) 0.0247(3) Uani 1 1 d . . .
C6 C 0.62156(16) 0.55810(6) 0.42662(16) 0.0245(3) Uani 1 1 d . . .
H6 H 0.5744 0.5347 0.4771 0.029 Uiso 1 1 calc R . .
C7 C 0.71751(19) 0.60027(6) 0.66163(17) 0.0285(4) Uani 1 1 d . . .
C8 C 0.5824(2) 0.59646(7) 0.68132(19) 0.0349(4) Uani 1 1 d . . .
H8 H 0.4986 0.5846 0.6051 0.042 Uiso 1 1 calc R . .
C9 C 0.5691(3) 0.60989(8) 0.8121(2) 0.0451(5) Uani 1 1 d . . .
H9 H 0.4766 0.6065 0.8247 0.054 Uiso 1 1 calc R . .
C10 C 0.6885(3) 0.62794(9) 0.9231(2) 0.0532(6) Uani 1 1 d . . .
H10 H 0.6784 0.6376 1.0113 0.064 Uiso 1 1 calc R . .
C11 C 0.8235(3) 0.63183(9) 0.9048(2) 0.0507(5) Uani 1 1 d . . .
H11 H 0.9064 0.6442 0.9811 0.061 Uiso 1 1 calc R . .
C12 C 0.8389(2) 0.61790(7) 0.77624(19) 0.0370(4) Uani 1 1 d . . .
H12 H 0.9325 0.6203 0.7657 0.044 Uiso 1 1 calc R . .
C13 C 0.68099(16) 0.52588(6) 0.33126(17) 0.0261(3) Uani 1 1 d . . .
C14 C 0.63595(18) 0.53223(7) 0.18400(18) 0.0304(4) Uani 1 1 d . . .
H14 H 0.5678 0.5582 0.1388 0.036 Uiso 1 1 calc R . .
C15 C 0.69019(18) 0.50067(8) 0.10230(19) 0.0368(4) Uani 1 1 d . . .
H15 H 0.6604 0.5057 0.0016 0.044 Uiso 1 1 calc R . .
C16 C 0.7872(2) 0.46193(8) 0.1660(2) 0.0390(4) Uani 1 1 d . . .
H16 H 0.8216 0.4397 0.1092 0.047 Uiso 1 1 calc R . .
C17 C 0.8336(2) 0.45585(8) 0.3135(2) 0.0434(5) Uani 1 1 d . . .
H17 H 0.9015 0.4297 0.3584 0.052 Uiso 1 1 calc R . .
C18 C 0.7814(2) 0.48768(7) 0.39567(19) 0.0361(4) Uani 1 1 d . . .
H18 H 0.8144 0.4834 0.4969 0.043 Uiso 1 1 calc R . .
C19 C 0.35651(16) 0.58385(6) 0.31053(16) 0.0254(3) Uani 1 1 d . . .
C20 C 0.30058(18) 0.53685(7) 0.25292(17) 0.0296(4) Uani 1 1 d . . .
H20 H 0.3646 0.5115 0.2398 0.036 Uiso 1 1 calc R . .
C21 C 0.15093(19) 0.52723(8) 0.21486(19) 0.0366(4) Uani 1 1 d . . .
H21 H 0.1126 0.4952 0.1756 0.044 Uiso 1 1 calc R . .
C22 C 0.05727(19) 0.56389(8) 0.2338(2) 0.0421(5) Uani 1 1 d . . .
H22 H -0.0455 0.5575 0.2046 0.050 Uiso 1 1 calc R . .
C23 C 0.1137(2) 0.61005(8) 0.2953(2) 0.0399(4) Uani 1 1 d . . .
H23 H 0.0497 0.6351 0.3097 0.048 Uiso 1 1 calc R . .
C24 C 0.26312(18) 0.61962(7) 0.33584(19) 0.0314(4) Uani 1 1 d . . .
H24 H 0.3020 0.6508 0.3811 0.038 Uiso 1 1 calc R . .
C25 C 0.44318(17) 0.66802(7) 0.18616(19) 0.0300(4) Uani 1 1 d . A .
C30 C 0.76812(18) 0.69307(6) 0.29708(18) 0.0282(3) Uani 1 1 d . . .
C32 C 0.7259(2) 0.75791(8) 0.1186(2) 0.0467(5) Uani 1 1 d . . .
H32A H 0.6651 0.7606 0.0156 0.056 Uiso 1 1 calc R . .
H32B H 0.8287 0.7509 0.1257 0.056 Uiso 1 1 calc R . .
C33 C 0.7205(3) 0.80670(9) 0.1916(3) 0.0664(7) Uani 1 1 d . . .
H33A H 0.7950 0.8064 0.2882 0.100 Uiso 1 1 calc R . .
H33B H 0.6226 0.8110 0.1983 0.100 Uiso 1 1 calc R . .
H33C H 0.7405 0.8348 0.1364 0.100 Uiso 1 1 calc R . .
N1 N 0.74131(14) 0.58391(5) 0.53498(14) 0.0261(3) Uani 1 1 d . . .
N5 N 0.50872(14) 0.59479(5) 0.34436(15) 0.0255(3) Uani 1 1 d . . .
O26 O 0.40552(15) 0.71088(5) 0.23536(16) 0.0420(3) Uani 1 1 d U . .
O29 O 0.39346(15) 0.65228(6) 0.06617(14) 0.0443(3) Uani 1 1 d . . .
O31 O 0.67198(14) 0.71641(5) 0.18256(14) 0.0390(3) Uani 1 1 d . . .
O34 O 0.89749(13) 0.70378(5) 0.34688(15) 0.0402(3) 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
C27A O26 1.424(7) . ?
C27A C28A 1.535(11) . ?
C27B C28B 1.403(19) . ?
C27B O26 1.575(12) . ?
C2 N1 1.469(2) . ?
C2 C3 1.512(2) . ?
C3 C4 1.360(2) . ?
C3 C30 1.467(2) . ?
C4 N5 1.372(2) . ?
C4 C25 1.518(2) . ?
C6 N1 1.4489(19) . ?
C6 N5 1.4757(19) . ?
C6 C13 1.527(2) . ?
C7 C8 1.392(3) . ?
C7 C12 1.401(2) . ?
C7 N1 1.423(2) . ?
C8 C9 1.396(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.384(4) . ?
C11 C12 1.386(3) . ?
C13 C14 1.384(2) . ?
C13 C18 1.392(2) . ?
C14 C15 1.387(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.383(3) . ?
C19 C24 1.389(2) . ?
C19 C20 1.394(2) . ?
C19 N5 1.4224(19) . ?
C20 C21 1.388(2) . ?
C21 C22 1.382(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.384(2) . ?
C25 O29 1.195(2) . ?
C25 O26 1.332(2) . ?
C30 O34 1.209(2) . ?
C30 O31 1.343(2) . ?
C32 O31 1.451(2) . ?
C32 C33 1.488(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
O26 C27A C28A 108.1(5) . . ?
C28B C27B O26 109.1(11) . . ?
N1 C2 C3 111.85(13) . . ?
C4 C3 C30 124.49(15) . . ?
C4 C3 C2 120.44(15) . . ?
C30 C3 C2 114.89(14) . . ?
C3 C4 N5 121.73(15) . . ?
C3 C4 C25 123.22(15) . . ?
N5 C4 C25 114.53(13) . . ?
N1 C6 N5 110.53(13) . . ?
N1 C6 C13 110.26(13) . . ?
N5 C6 C13 112.79(13) . . ?
C8 C7 C12 118.24(17) . . ?
C8 C7 N1 123.45(15) . . ?
C12 C7 N1 118.16(16) . . ?
C7 C8 C9 120.52(18) . . ?
C10 C9 C8 120.7(2) . . ?
C9 C10 C11 119.3(2) . . ?
C10 C11 C12 120.67(19) . . ?
C11 C12 C7 120.57(19) . . ?
C14 C13 C18 119.12(16) . . ?
C14 C13 C6 122.73(15) . . ?
C18 C13 C6 118.12(15) . . ?
C13 C14 C15 120.13(16) . . ?
C16 C15 C14 120.69(17) . . ?
C15 C16 C17 119.25(18) . . ?
C18 C17 C16 120.25(18) . . ?
C17 C18 C13 120.53(17) . . ?
C24 C19 C20 119.63(15) . . ?
C24 C19 N5 120.36(15) . . ?
C20 C19 N5 120.01(15) . . ?
C21 C20 C19 119.62(17) . . ?
C22 C21 C20 120.46(18) . . ?
C21 C22 C23 119.87(16) . . ?
C24 C23 C22 120.02(18) . . ?
C23 C24 C19 120.26(17) . . ?
O29 C25 O26 126.49(16) . . ?
O29 C25 C4 121.91(16) . . ?
O26 C25 C4 111.59(15) . . ?
O34 C30 O31 123.62(16) . . ?
O34 C30 C3 122.32(16) . . ?
O31 C30 C3 114.01(14) . . ?
O31 C32 C33 111.09(19) . . ?
C7 N1 C6 117.79(14) . . ?
C7 N1 C2 117.57(13) . . ?
C6 N1 C2 110.24(12) . . ?
C4 N5 C19 122.95(13) . . ?
C4 N5 C6 116.75(13) . . ?
C19 N5 C6 120.31(13) . . ?
C25 O26 C27A 120.4(4) . . ?
C25 O26 C27B 108.1(6) . . ?
C27A O26 C27B 18.1(6) . . ?
C30 O31 C32 117.92(14) . . ?

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
N1 C2 C3 C4 -13.7(2) . . . . ?
N1 C2 C3 C30 171.05(14) . . . . ?
C30 C3 C4 N5 168.83(15) . . . . ?
C2 C3 C4 N5 -6.0(2) . . . . ?
C30 C3 C4 C25 -2.4(3) . . . . ?
C2 C3 C4 C25 -177.25(15) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
N1 C7 C8 C9 175.40(17) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C7 0.9(3) . . . . ?
C8 C7 C12 C11 -0.9(3) . . . . ?
N1 C7 C12 C11 -176.64(18) . . . . ?
N1 C6 C13 C14 -122.02(16) . . . . ?
N5 C6 C13 C14 2.1(2) . . . . ?
N1 C6 C13 C18 59.9(2) . . . . ?
N5 C6 C13 C18 -176.04(15) . . . . ?
C18 C13 C14 C15 0.3(3) . . . . ?
C6 C13 C14 C15 -177.84(16) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
C14 C13 C18 C17 -1.2(3) . . . . ?
C6 C13 C18 C17 177.01(17) . . . . ?
C24 C19 C20 C21 3.2(3) . . . . ?
N5 C19 C20 C21 -177.42(15) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C23 -2.1(3) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C19 2.2(3) . . . . ?
C20 C19 C24 C23 -4.3(3) . . . . ?
N5 C19 C24 C23 176.30(16) . . . . ?
C3 C4 C25 O29 103.4(2) . . . . ?
N5 C4 C25 O29 -68.4(2) . . . . ?
C3 C4 C25 O26 -78.0(2) . . . . ?
N5 C4 C25 O26 110.18(16) . . . . ?
C4 C3 C30 O34 178.12(17) . . . . ?
C2 C3 C30 O34 -6.8(2) . . . . ?
C4 C3 C30 O31 -4.3(2) . . . . ?
C2 C3 C30 O31 170.73(14) . . . . ?
C8 C7 N1 C6 -5.4(2) . . . . ?
C12 C7 N1 C6 170.05(15) . . . . ?
C8 C7 N1 C2 130.36(17) . . . . ?
C12 C7 N1 C2 -54.2(2) . . . . ?
N5 C6 N1 C7 76.84(17) . . . . ?
C13 C6 N1 C7 -157.78(14) . . . . ?
N5 C6 N1 C2 -61.93(17) . . . . ?
C13 C6 N1 C2 63.46(16) . . . . ?
C3 C2 N1 C7 -91.90(16) . . . . ?
C3 C2 N1 C6 46.96(18) . . . . ?
C3 C4 N5 C19 171.00(15) . . . . ?
C25 C4 N5 C19 -17.0(2) . . . . ?
C3 C4 N5 C6 -8.8(2) . . . . ?
C25 C4 N5 C6 163.19(14) . . . . ?
C24 C19 N5 C4 -48.3(2) . . . . ?
C20 C19 N5 C4 132.30(17) . . . . ?
C24 C19 N5 C6 131.47(17) . . . . ?
C20 C19 N5 C6 -47.9(2) . . . . ?
N1 C6 N5 C4 42.98(19) . . . . ?
C13 C6 N5 C4 -80.97(17) . . . . ?
N1 C6 N5 C19 -136.82(15) . . . . ?
C13 C6 N5 C19 99.23(17) . . . . ?
O29 C25 O26 C27A -11.1(4) . . . . ?
C4 C25 O26 C27A 170.4(4) . . . . ?
O29 C25 O26 C27B 3.6(7) . . . . ?
C4 C25 O26 C27B -174.9(6) . . . . ?
C28A C27A O26 C25 87.5(9) . . . . ?
C28A C27A O26 C27B 37(2) . . . . ?
C28B C27B O26 C25 136.5(13) . . . . ?
C28B C27B O26 C27A -88(3) . . . . ?
O34 C30 O31 C32 -2.2(3) . . . . ?
C3 C30 O31 C32 -179.70(16) . . . . ?
C33 C32 O31 C30 -86.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.040
