# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_z3
_database_code_depnum_ccdc_archive 'CCDC 1014843'
_audit_update_record             
;
2014-07-22 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H58 N2 O4, 2(C6 H6)'
_chemical_formula_sum            'C60 H70 N2 O4'
_chemical_formula_weight         883.18

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                   10.8676(15)
_cell_length_b                   12.3446(16)
_cell_length_c                   19.476(3)
_cell_angle_alpha                75.286(7)
_cell_angle_beta                 86.422(6)
_cell_angle_gamma                86.274(8)
_cell_volume                     2518.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9490
_cell_measurement_theta_min      1.08
_cell_measurement_theta_max      25.00
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Nonius KappaCCD'
_diffrn_measurement_method       Phi/Omega-Scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9490
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8128
_reflns_number_gt                3947
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_data_reduction        'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2004)'

_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)+(0.0570P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8128
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.913
_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 0.8921(2) 0.40022(18) 0.38085(11) 0.0365(6) Uani 1 1 d . . .
O2 O 0.9602(2) 0.50135(18) 0.27387(13) 0.0451(7) Uani 1 1 d . . .
O3 O 0.8447(2) 0.68119(18) 0.38572(12) 0.0456(7) Uani 1 1 d . . .
O4 O 0.5572(2) 0.64143(16) 0.14551(11) 0.0345(6) Uani 1 1 d . . .
N1 N 0.2895(2) 0.63935(18) 0.15572(12) 0.0233(6) Uani 1 1 d . . .
N2 N 0.3054(2) 0.67817(18) 0.25846(12) 0.0228(6) Uani 1 1 d . . .
C1 C 0.8797(3) 0.4779(3) 0.31982(18) 0.0299(8) Uani 1 1 d . . .
C2 C 0.7498(3) 0.5326(2) 0.31428(16) 0.0274(8) Uani 1 1 d . . .
H2 H 0.7094 0.5210 0.3630 0.033 Uiso 1 1 calc R . .
C3 C 0.7584(3) 0.6568(2) 0.28143(17) 0.0359(9) Uani 1 1 d . . .
H3A H 0.7967 0.6673 0.2329 0.043 Uiso 1 1 calc R . .
H3B H 0.6737 0.6917 0.2769 0.043 Uiso 1 1 calc R . .
C4 C 0.8310(3) 0.7178(3) 0.32187(19) 0.0347(9) Uani 1 1 d . . .
C5 C 0.8882(3) 0.8249(3) 0.28323(18) 0.0317(9) Uani 1 1 d . . .
C6 C 0.9522(3) 0.8834(3) 0.32057(18) 0.0374(9) Uani 1 1 d . . .
H6 H 0.9571 0.8559 0.3706 0.045 Uiso 1 1 calc R . .
C7 C 1.0083(3) 0.9801(3) 0.2865(2) 0.0429(10) Uani 1 1 d . . .
H7 H 1.0517 1.0189 0.3130 0.051 Uiso 1 1 calc R . .
C8 C 1.0022(3) 1.0211(3) 0.2141(2) 0.0450(10) Uani 1 1 d . . .
H8 H 1.0413 1.0881 0.1907 0.054 Uiso 1 1 calc R . .
C9 C 0.9394(3) 0.9652(3) 0.1758(2) 0.0461(10) Uani 1 1 d . . .
H9 H 0.9353 0.9932 0.1258 0.055 Uiso 1 1 calc R . .
C10 C 0.8818(3) 0.8676(3) 0.21019(19) 0.0386(9) Uani 1 1 d . . .
H10 H 0.8376 0.8297 0.1836 0.046 Uiso 1 1 calc R . .
C11 C 0.6718(3) 0.4804(2) 0.26822(17) 0.0308(8) Uani 1 1 d . . .
H11 H 0.7090 0.5026 0.2187 0.037 Uiso 1 1 calc R . .
C12 C 0.5408(3) 0.5296(2) 0.26498(16) 0.0282(8) Uani 1 1 d . . .
H12 H 0.4864 0.5097 0.3058 0.034 Uiso 1 1 calc R . .
C13 C 0.4987(3) 0.6021(2) 0.20481(17) 0.0248(8) Uani 1 1 d . . .
C14 C 0.3640(3) 0.6389(2) 0.20680(15) 0.0224(8) Uani 1 1 d . . .
C15 C 0.3157(3) 0.5969(2) 0.09320(15) 0.0237(8) Uani 1 1 d . . .
C16 C 0.2995(3) 0.4838(2) 0.09885(16) 0.0259(8) Uani 1 1 d . . .
C17 C 0.3160(3) 0.4477(3) 0.03651(16) 0.0292(8) Uani 1 1 d . . .
H17 H 0.3054 0.3713 0.0381 0.035 Uiso 1 1 calc R . .
C18 C 0.3473(3) 0.5204(3) -0.02700(17) 0.0305(8) Uani 1 1 d . . .
H18 H 0.3575 0.4940 -0.0689 0.037 Uiso 1 1 calc R . .
C19 C 0.3639(3) 0.6316(2) -0.03083(16) 0.0269(8) Uani 1 1 d . . .
H19 H 0.3859 0.6809 -0.0753 0.032 Uiso 1 1 calc R . .
C20 C 0.3491(3) 0.6726(2) 0.02934(16) 0.0252(8) Uani 1 1 d . . .
C21 C 0.3754(3) 0.7939(2) 0.02518(16) 0.0312(9) Uani 1 1 d . . .
H21 H 0.3725 0.8025 0.0749 0.037 Uiso 1 1 calc R . .
C22 C 0.5047(3) 0.8205(2) -0.00690(17) 0.0395(9) Uani 1 1 d . . .
H22A H 0.5651 0.7669 0.0204 0.059 Uiso 1 1 calc R . .
H22B H 0.5222 0.8967 -0.0054 0.059 Uiso 1 1 calc R . .
H22C H 0.5098 0.8151 -0.0563 0.059 Uiso 1 1 calc R . .
C23 C 0.2788(3) 0.8780(3) -0.01534(19) 0.0479(10) Uani 1 1 d . . .
H23A H 0.2775 0.8700 -0.0641 0.072 Uiso 1 1 calc R . .
H23B H 0.2999 0.9543 -0.0163 0.072 Uiso 1 1 calc R . .
H23C H 0.1973 0.8633 0.0085 0.072 Uiso 1 1 calc R . .
C24 C 0.2691(3) 0.4010(2) 0.16942(17) 0.0321(9) Uani 1 1 d . . .
H24 H 0.2493 0.4447 0.2058 0.039 Uiso 1 1 calc R . .
C25 C 0.3821(3) 0.3221(3) 0.19293(17) 0.0428(10) Uani 1 1 d . . .
H25A H 0.4019 0.2767 0.1587 0.064 Uiso 1 1 calc R . .
H25B H 0.3639 0.2727 0.2400 0.064 Uiso 1 1 calc R . .
H25C H 0.4527 0.3664 0.1951 0.064 Uiso 1 1 calc R . .
C26 C 0.1573(3) 0.3335(3) 0.16645(19) 0.0510(11) Uani 1 1 d . . .
H26A H 0.0841 0.3845 0.1561 0.076 Uiso 1 1 calc R . .
H26B H 0.1438 0.2793 0.2123 0.076 Uiso 1 1 calc R . .
H26C H 0.1725 0.2936 0.1290 0.076 Uiso 1 1 calc R . .
C27 C 0.1629(3) 0.6791(2) 0.17201(15) 0.0279(8) Uani 1 1 d . . .
H27A H 0.1045 0.6186 0.1786 0.033 Uiso 1 1 calc R . .
H27B H 0.1347 0.7439 0.1339 0.033 Uiso 1 1 calc R . .
C28 C 0.1756(3) 0.7133(2) 0.24149(16) 0.0283(8) Uani 1 1 d . . .
H28A H 0.1605 0.7952 0.2347 0.034 Uiso 1 1 calc R . .
H28B H 0.1176 0.6736 0.2794 0.034 Uiso 1 1 calc R . .
C29 C 0.3667(3) 0.7196(2) 0.30979(16) 0.0251(8) Uani 1 1 d . . .
C30 C 0.4320(3) 0.8175(2) 0.28535(16) 0.0287(8) Uani 1 1 d . . .
C31 C 0.4985(3) 0.8496(3) 0.33529(18) 0.0394(9) Uani 1 1 d . . .
H31 H 0.5475 0.9132 0.3205 0.047 Uiso 1 1 calc R . .
C32 C 0.4944(4) 0.7912(3) 0.4054(2) 0.0470(10) Uani 1 1 d . . .
H32 H 0.5419 0.8136 0.4383 0.056 Uiso 1 1 calc R . .
C33 C 0.4216(3) 0.7000(3) 0.42851(18) 0.0415(10) Uani 1 1 d . . .
H33 H 0.4167 0.6629 0.4776 0.050 Uiso 1 1 calc R . .
C34 C 0.3556(3) 0.6615(3) 0.38141(16) 0.0309(8) Uani 1 1 d . . .
C35 C 0.2742(3) 0.5626(3) 0.40678(17) 0.0359(9) Uani 1 1 d . . .
H35 H 0.2525 0.5378 0.3642 0.043 Uiso 1 1 calc R . .
C36 C 0.1534(3) 0.5990(3) 0.44238(18) 0.0516(11) Uani 1 1 d . . .
H36A H 0.1719 0.6206 0.4855 0.077 Uiso 1 1 calc R . .
H36B H 0.0982 0.5365 0.4548 0.077 Uiso 1 1 calc R . .
H36C H 0.1131 0.6630 0.4094 0.077 Uiso 1 1 calc R . .
C37 C 0.3383(4) 0.4619(3) 0.45805(18) 0.0516(11) Uani 1 1 d . . .
H37A H 0.4151 0.4394 0.4350 0.077 Uiso 1 1 calc R . .
H37B H 0.2835 0.3991 0.4704 0.077 Uiso 1 1 calc R . .
H37C H 0.3572 0.4831 0.5013 0.077 Uiso 1 1 calc R . .
C38 C 0.4288(3) 0.8896(2) 0.21015(16) 0.0314(9) Uani 1 1 d . . .
H38 H 0.3770 0.8523 0.1832 0.038 Uiso 1 1 calc R . .
C39 C 0.5564(3) 0.9017(3) 0.17199(18) 0.0453(10) Uani 1 1 d . . .
H39A H 0.6104 0.9360 0.1980 0.068 Uiso 1 1 calc R . .
H39B H 0.5488 0.9492 0.1237 0.068 Uiso 1 1 calc R . .
H39C H 0.5918 0.8275 0.1698 0.068 Uiso 1 1 calc R . .
C40 C 0.3672(3) 1.0053(2) 0.20833(18) 0.0441(10) Uani 1 1 d . . .
H40A H 0.2883 0.9965 0.2358 0.066 Uiso 1 1 calc R . .
H40B H 0.3528 1.0455 0.1590 0.066 Uiso 1 1 calc R . .
H40C H 0.4212 1.0480 0.2290 0.066 Uiso 1 1 calc R . .
C41 C 0.6761(3) 0.3536(3) 0.28930(18) 0.0302(8) Uani 1 1 d . . .
C42 C 0.7176(3) 0.2931(3) 0.24081(19) 0.0443(10) Uani 1 1 d . . .
H42 H 0.7450 0.3311 0.1941 0.053 Uiso 1 1 calc R . .
C43 C 0.7194(4) 0.1749(3) 0.2608(3) 0.0595(12) Uani 1 1 d . . .
H43 H 0.7461 0.1332 0.2273 0.071 Uiso 1 1 calc R . .
C44 C 0.6823(4) 0.1206(3) 0.3287(3) 0.0639(13) Uani 1 1 d . . .
H44 H 0.6850 0.0409 0.3424 0.077 Uiso 1 1 calc R . .
C45 C 0.6417(4) 0.1798(3) 0.3765(2) 0.0595(12) Uani 1 1 d . . .
H45 H 0.6163 0.1415 0.4234 0.071 Uiso 1 1 calc R . .
C46 C 0.6374(3) 0.2948(3) 0.3569(2) 0.0441(10) Uani 1 1 d . . .
H46 H 0.6072 0.3352 0.3905 0.053 Uiso 1 1 calc R . .
C47 C 1.0078(3) 0.3330(3) 0.38848(18) 0.0419(10) Uani 1 1 d . . .
H47A H 1.0270 0.3083 0.4393 0.050 Uiso 1 1 calc R . .
H47B H 1.0757 0.3787 0.3625 0.050 Uiso 1 1 calc R . .
C48 C 0.9980(3) 0.2331(3) 0.35966(18) 0.0459(10) Uani 1 1 d . . .
H48A H 0.9280 0.1902 0.3837 0.069 Uiso 1 1 calc R . .
H48B H 1.0742 0.1857 0.3677 0.069 Uiso 1 1 calc R . .
H48C H 0.9853 0.2578 0.3085 0.069 Uiso 1 1 calc R . .
C49 C 0.2558(4) -0.0169(3) 0.41137(19) 0.0450(10) Uani 1 1 d . . .
H49 H 0.2643 -0.0672 0.3815 0.054 Uiso 1 1 calc R . .
C50 C 0.1752(4) -0.0378(3) 0.46987(19) 0.0479(10) Uani 1 1 d . . .
H50 H 0.1283 -0.1028 0.4808 0.057 Uiso 1 1 calc R . .
C51 C 0.1630(4) 0.0360(3) 0.51250(19) 0.0490(11) Uani 1 1 d . . .
H51 H 0.1072 0.0213 0.5529 0.059 Uiso 1 1 calc R . .
C52 C 0.2299(4) 0.1302(3) 0.49773(19) 0.0457(10) Uani 1 1 d . . .
H52 H 0.2210 0.1806 0.5276 0.055 Uiso 1 1 calc R . .
C53 C 0.3101(3) 0.1508(3) 0.43886(19) 0.0472(10) Uani 1 1 d . . .
H53 H 0.3561 0.2164 0.4277 0.057 Uiso 1 1 calc R . .
C54 C 0.3244(4) 0.0773(3) 0.39603(19) 0.0506(11) Uani 1 1 d . . .
H54 H 0.3812 0.0913 0.3561 0.061 Uiso 1 1 calc R . .
C55 C 0.8296(3) 0.6870(3) 0.07707(17) 0.0374(9) Uani 1 1 d . . .
H55 H 0.7661 0.6656 0.1129 0.045 Uiso 1 1 calc R . .
C56 C 0.9228(4) 0.6106(3) 0.06709(19) 0.0442(10) Uani 1 1 d . . .
H56 H 0.9247 0.5367 0.0970 0.053 Uiso 1 1 calc R . .
C57 C 1.0132(4) 0.6408(4) 0.0140(2) 0.0517(11) Uani 1 1 d . . .
H57 H 1.0770 0.5877 0.0071 0.062 Uiso 1 1 calc R . .
C58 C 1.0108(4) 0.7482(4) -0.0289(2) 0.0583(12) Uani 1 1 d . . .
H58 H 1.0725 0.7694 -0.0658 0.070 Uiso 1 1 calc R . .
C59 C 0.9190(4) 0.8243(3) -0.0182(2) 0.0562(11) Uani 1 1 d . . .
H59 H 0.9174 0.8986 -0.0477 0.067 Uiso 1 1 calc R . .
C60 C 0.8294(4) 0.7940(3) 0.0348(2) 0.0459(10) Uani 1 1 d . . .
H60 H 0.7668 0.8478 0.0423 0.055 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 C1 1.333(4) . ?
O1 C47 1.455(4) . ?
O2 C1 1.206(3) . ?
O3 C4 1.226(4) . ?
O4 C13 1.280(3) . ?
N1 C14 1.320(4) . ?
N1 C15 1.449(3) . ?
N1 C27 1.473(4) . ?
N2 C14 1.334(3) . ?
N2 C29 1.446(4) . ?
N2 C28 1.481(4) . ?
C1 C2 1.523(4) . ?
C2 C3 1.510(4) . ?
C2 C11 1.549(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.505(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.498(4) . ?
C5 C6 1.388(4) . ?
C5 C10 1.391(4) . ?
C6 C7 1.371(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C41 1.513(4) . ?
C11 C12 1.509(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.365(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.506(4) . ?
C15 C16 1.394(4) . ?
C15 C20 1.396(4) . ?
C16 C17 1.394(4) . ?
C16 C24 1.522(4) . ?
C17 C18 1.369(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.524(4) . ?
C21 C22 1.522(4) . ?
C21 C23 1.532(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.529(4) . ?
C24 C25 1.535(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.532(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.398(4) . ?
C29 C30 1.403(4) . ?
C30 C31 1.396(4) . ?
C30 C38 1.510(4) . ?
C31 C32 1.372(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.516(4) . ?
C35 C37 1.540(4) . ?
C35 C36 1.541(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.529(4) . ?
C38 C40 1.530(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.384(4) . ?
C41 C46 1.386(4) . ?
C42 C43 1.410(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.359(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.491(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.373(4) . ?
C49 C54 1.380(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.371(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.368(4) . ?
C55 C56 1.377(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.377(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.369(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.370(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?

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
C1 O1 C47 116.5(3) . . ?
C14 N1 C15 128.1(3) . . ?
C14 N1 C27 111.7(2) . . ?
C15 N1 C27 119.9(2) . . ?
C14 N2 C29 124.2(3) . . ?
C14 N2 C28 111.0(2) . . ?
C29 N2 C28 121.3(2) . . ?
O2 C1 O1 124.6(3) . . ?
O2 C1 C2 123.8(3) . . ?
O1 C1 C2 111.6(3) . . ?
C3 C2 C1 108.8(3) . . ?
C3 C2 C11 109.9(3) . . ?
C1 C2 C11 110.6(2) . . ?
C3 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
C11 C2 H2 109.2 . . ?
C4 C3 C2 115.1(3) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
O3 C4 C5 119.4(3) . . ?
O3 C4 C3 121.2(3) . . ?
C5 C4 C3 119.4(3) . . ?
C6 C5 C10 118.1(3) . . ?
C6 C5 C4 119.7(3) . . ?
C10 C5 C4 122.2(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C41 C11 C12 111.7(3) . . ?
C41 C11 C2 113.9(3) . . ?
C12 C11 C2 111.4(2) . . ?
C41 C11 H11 106.4 . . ?
C12 C11 H11 106.4 . . ?
C2 C11 H11 106.4 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O4 C13 C12 129.0(3) . . ?
O4 C13 C14 114.7(3) . . ?
C12 C13 C14 116.3(3) . . ?
N1 C14 N2 111.3(3) . . ?
N1 C14 C13 123.6(3) . . ?
N2 C14 C13 125.0(3) . . ?
C16 C15 C20 123.2(3) . . ?
C16 C15 N1 118.4(3) . . ?
C20 C15 N1 118.3(2) . . ?
C17 C16 C15 116.9(3) . . ?
C17 C16 C24 120.4(3) . . ?
C15 C16 C24 122.6(3) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 117.2(3) . . ?
C19 C20 C21 120.3(3) . . ?
C15 C20 C21 122.4(3) . . ?
C20 C21 C22 110.8(2) . . ?
C20 C21 C23 112.8(3) . . ?
C22 C21 C23 110.8(3) . . ?
C20 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 C26 112.6(3) . . ?
C16 C24 C25 109.9(3) . . ?
C26 C24 C25 110.4(3) . . ?
C16 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 102.9(2) . . ?
N1 C27 H27A 111.2 . . ?
C28 C27 H27A 111.2 . . ?
N1 C27 H27B 111.2 . . ?
C28 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
N2 C28 C27 102.8(2) . . ?
N2 C28 H28A 111.2 . . ?
C27 C28 H28A 111.2 . . ?
N2 C28 H28B 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C34 C29 C30 123.3(3) . . ?
C34 C29 N2 118.4(3) . . ?
C30 C29 N2 118.2(3) . . ?
C31 C30 C29 116.6(3) . . ?
C31 C30 C38 119.9(3) . . ?
C29 C30 C38 123.4(3) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 120.5(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 121.4(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C29 116.7(3) . . ?
C33 C34 C35 121.5(3) . . ?
C29 C34 C35 121.8(3) . . ?
C34 C35 C37 113.0(3) . . ?
C34 C35 C36 109.9(3) . . ?
C37 C35 C36 110.0(3) . . ?
C34 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 C39 113.1(3) . . ?
C30 C38 C40 111.0(2) . . ?
C39 C38 C40 110.3(3) . . ?
C30 C38 H38 107.4 . . ?
C39 C38 H38 107.4 . . ?
C40 C38 H38 107.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.2(3) . . ?
C42 C41 C11 120.5(3) . . ?
C46 C41 C11 121.4(3) . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.0(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 121.7(4) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
O1 C47 C48 109.9(3) . . ?
O1 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
O1 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C54 C49 H49 120.0 . . ?
C51 C50 C49 119.5(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 C50 121.2(3) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 118.9(3) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C49 119.7(3) . . ?
C53 C54 H54 120.1 . . ?
C49 C54 H54 120.1 . . ?
C60 C55 C56 119.2(3) . . ?
C60 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C55 C56 C57 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 119.7(4) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C59 C58 C57 119.7(4) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 120.4(4) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C55 120.5(3) . . ?
C59 C60 H60 119.8 . . ?
C55 C60 H60 119.8 . . ?

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
C47 O1 C1 O2 -6.0(4) . . . . ?
C47 O1 C1 C2 172.9(2) . . . . ?
O2 C1 C2 C3 -41.3(4) . . . . ?
O1 C1 C2 C3 139.8(3) . . . . ?
O2 C1 C2 C11 79.5(4) . . . . ?
O1 C1 C2 C11 -99.4(3) . . . . ?
C1 C2 C3 C4 -59.5(3) . . . . ?
C11 C2 C3 C4 179.3(3) . . . . ?
C2 C3 C4 O3 -23.8(5) . . . . ?
C2 C3 C4 C5 155.8(3) . . . . ?
O3 C4 C5 C6 -2.3(5) . . . . ?
C3 C4 C5 C6 178.1(3) . . . . ?
O3 C4 C5 C10 176.4(3) . . . . ?
C3 C4 C5 C10 -3.1(5) . . . . ?
C10 C5 C6 C7 -0.5(5) . . . . ?
C4 C5 C6 C7 178.3(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C5 -0.8(5) . . . . ?
C6 C5 C10 C9 0.9(5) . . . . ?
C4 C5 C10 C9 -177.9(3) . . . . ?
C3 C2 C11 C41 169.9(3) . . . . ?
C1 C2 C11 C41 49.8(4) . . . . ?
C3 C2 C11 C12 -62.6(3) . . . . ?
C1 C2 C11 C12 177.3(3) . . . . ?
C41 C11 C12 C13 -123.8(3) . . . . ?
C2 C11 C12 C13 107.5(3) . . . . ?
C11 C12 C13 O4 -2.0(5) . . . . ?
C11 C12 C13 C14 175.9(2) . . . . ?
C15 N1 C14 N2 -175.7(2) . . . . ?
C27 N1 C14 N2 -2.1(3) . . . . ?
C15 N1 C14 C13 6.3(5) . . . . ?
C27 N1 C14 C13 179.9(3) . . . . ?
C29 N2 C14 N1 -160.6(3) . . . . ?
C28 N2 C14 N1 -1.6(3) . . . . ?
C29 N2 C14 C13 17.4(4) . . . . ?
C28 N2 C14 C13 176.4(3) . . . . ?
O4 C13 C14 N1 45.5(4) . . . . ?
C12 C13 C14 N1 -132.6(3) . . . . ?
O4 C13 C14 N2 -132.3(3) . . . . ?
C12 C13 C14 N2 49.6(4) . . . . ?
C14 N1 C15 C16 86.3(4) . . . . ?
C27 N1 C15 C16 -86.9(3) . . . . ?
C14 N1 C15 C20 -97.3(4) . . . . ?
C27 N1 C15 C20 89.5(3) . . . . ?
C20 C15 C16 C17 -1.2(5) . . . . ?
N1 C15 C16 C17 175.0(3) . . . . ?
C20 C15 C16 C24 177.0(3) . . . . ?
N1 C15 C16 C24 -6.8(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C24 C16 C17 C18 -177.9(3) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C15 -0.6(5) . . . . ?
C18 C19 C20 C21 176.3(3) . . . . ?
C16 C15 C20 C19 1.3(5) . . . . ?
N1 C15 C20 C19 -174.9(3) . . . . ?
C16 C15 C20 C21 -175.5(3) . . . . ?
N1 C15 C20 C21 8.3(5) . . . . ?
C19 C20 C21 C22 -53.9(4) . . . . ?
C15 C20 C21 C22 122.7(3) . . . . ?
C19 C20 C21 C23 70.9(4) . . . . ?
C15 C20 C21 C23 -112.4(3) . . . . ?
C17 C16 C24 C26 -53.1(4) . . . . ?
C15 C16 C24 C26 128.8(3) . . . . ?
C17 C16 C24 C25 70.4(4) . . . . ?
C15 C16 C24 C25 -107.7(3) . . . . ?
C14 N1 C27 C28 4.6(3) . . . . ?
C15 N1 C27 C28 178.8(2) . . . . ?
C14 N2 C28 C27 4.4(3) . . . . ?
C29 N2 C28 C27 164.0(2) . . . . ?
N1 C27 C28 N2 -5.1(3) . . . . ?
C14 N2 C29 C34 -115.5(3) . . . . ?
C28 N2 C29 C34 87.6(3) . . . . ?
C14 N2 C29 C30 65.9(4) . . . . ?
C28 N2 C29 C30 -91.0(3) . . . . ?
C34 C29 C30 C31 6.7(5) . . . . ?
N2 C29 C30 C31 -174.8(3) . . . . ?
C34 C29 C30 C38 -170.7(3) . . . . ?
N2 C29 C30 C38 7.8(4) . . . . ?
C29 C30 C31 C32 -3.3(5) . . . . ?
C38 C30 C31 C32 174.3(3) . . . . ?
C30 C31 C32 C33 -1.4(5) . . . . ?
C31 C32 C33 C34 3.2(5) . . . . ?
C32 C33 C34 C29 0.0(5) . . . . ?
C32 C33 C34 C35 -179.1(3) . . . . ?
C30 C29 C34 C33 -5.1(5) . . . . ?
N2 C29 C34 C33 176.4(3) . . . . ?
C30 C29 C34 C35 174.0(3) . . . . ?
N2 C29 C34 C35 -4.6(4) . . . . ?
C33 C34 C35 C37 -47.2(4) . . . . ?
C29 C34 C35 C37 133.7(3) . . . . ?
C33 C34 C35 C36 76.1(4) . . . . ?
C29 C34 C35 C36 -103.0(3) . . . . ?
C31 C30 C38 C39 61.6(4) . . . . ?
C29 C30 C38 C39 -121.1(3) . . . . ?
C31 C30 C38 C40 -62.9(4) . . . . ?
C29 C30 C38 C40 114.4(3) . . . . ?
C12 C11 C41 C42 111.4(3) . . . . ?
C2 C11 C41 C42 -121.3(3) . . . . ?
C12 C11 C41 C46 -67.8(4) . . . . ?
C2 C11 C41 C46 59.5(4) . . . . ?
C46 C41 C42 C43 0.2(5) . . . . ?
C11 C41 C42 C43 -179.0(3) . . . . ?
C41 C42 C43 C44 -1.4(6) . . . . ?
C42 C43 C44 C45 1.2(6) . . . . ?
C43 C44 C45 C46 0.1(6) . . . . ?
C44 C45 C46 C41 -1.3(6) . . . . ?
C42 C41 C46 C45 1.1(5) . . . . ?
C11 C41 C46 C45 -179.7(3) . . . . ?
C1 O1 C47 C48 -88.2(3) . . . . ?
C54 C49 C50 C51 0.5(6) . . . . ?
C49 C50 C51 C52 0.0(6) . . . . ?
C50 C51 C52 C53 0.2(6) . . . . ?
C51 C52 C53 C54 -0.9(6) . . . . ?
C52 C53 C54 C49 1.3(6) . . . . ?
C50 C49 C54 C53 -1.1(6) . . . . ?
C60 C55 C56 C57 -1.6(5) . . . . ?
C55 C56 C57 C58 0.5(5) . . . . ?
C56 C57 C58 C59 0.5(6) . . . . ?
C57 C58 C59 C60 -0.2(6) . . . . ?
C58 C59 C60 C55 -0.9(6) . . . . ?
C56 C55 C60 C59 1.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.918
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_yvr1072
_database_code_depnum_ccdc_archive 'CCDC 1014844'
_audit_update_record             
;
2014-07-18 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H56 N2 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C55 H72 N2 O6'
_chemical_formula_weight         857.15

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   P21/c

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

_cell_length_a                   12.3090(19)
_cell_length_b                   37.444(7)
_cell_length_c                   10.6821(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.780(8)
_cell_angle_gamma                90.00
_cell_volume                     4921.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8764
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      25.00
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Nonius KappaCCD'
_diffrn_measurement_method       Phi/Omega-Scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8764
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.1315
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6351
_reflns_number_gt                3126
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_data_reduction        'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2004)'

_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)+(0.0981P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0077(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6351
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002

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 0.9039(2) -0.13891(9) 1.0496(3) 0.0523(9) Uani 1 1 d . . .
O2 O 0.9816(2) -0.18677(8) 0.9652(3) 0.0495(9) Uani 1 1 d . . .
O3 O 0.7071(2) -0.19585(9) 0.9549(3) 0.0559(9) Uani 1 1 d . . .
O4 O 0.80000(19) -0.06879(8) 0.6143(2) 0.0433(8) Uani 1 1 d . . .
N1 N 0.7267(2) -0.13272(9) 0.3926(3) 0.0359(9) Uani 1 1 d . . .
N2 N 0.8000(2) -0.08152(9) 0.3440(3) 0.0325(9) Uani 1 1 d . . .
C1 C 0.9152(3) -0.15812(12) 0.9613(5) 0.0422(12) Uani 1 1 d . . .
C2 C 1.0457(4) -0.19163(13) 1.0800(5) 0.0703(17) Uani 1 1 d . . .
H2A H 1.1069 -0.1749 1.0817 0.105 Uiso 1 1 calc R . .
H2B H 1.0732 -0.2162 1.0840 0.105 Uiso 1 1 calc R . .
H2C H 1.0002 -0.1871 1.1520 0.105 Uiso 1 1 calc R . .
C3 C 0.8615(3) -0.15402(11) 0.8329(4) 0.0386(12) Uani 1 1 d . . .
H3 H 0.8608 -0.1776 0.7892 0.046 Uiso 1 1 calc R . .
C4 C 0.7449(3) -0.14163(12) 0.8501(4) 0.0462(13) Uani 1 1 d . . .
H4A H 0.7467 -0.1175 0.8881 0.055 Uiso 1 1 calc R . .
H4B H 0.7084 -0.1395 0.7665 0.055 Uiso 1 1 calc R . .
C5 C 0.6787(3) -0.16548(13) 0.9294(4) 0.0429(12) Uani 1 1 d . . .
C6 C 0.5756(3) -0.15120(14) 0.9841(4) 0.0443(13) Uani 1 1 d . . .
C7 C 0.5519(3) -0.11531(15) 0.9846(4) 0.0610(15) Uani 1 1 d . . .
H7 H 0.5973 -0.0987 0.9439 0.073 Uiso 1 1 calc R . .
C8 C 0.4572(4) -0.10350(17) 1.0477(5) 0.0658(16) Uani 1 1 d . . .
H8 H 0.4386 -0.0789 1.0501 0.079 Uiso 1 1 calc R . .
C9 C 0.3942(4) -0.1285(2) 1.1045(5) 0.0781(19) Uani 1 1 d . . .
H9 H 0.3317 -0.1208 1.1471 0.094 Uiso 1 1 calc R . .
C10 C 0.4176(4) -0.1635(2) 1.1022(5) 0.0806(19) Uani 1 1 d . . .
H10 H 0.3716 -0.1802 1.1411 0.097 Uiso 1 1 calc R . .
C11 C 0.5092(4) -0.17483(16) 1.0428(5) 0.0613(15) Uani 1 1 d . . .
H11 H 0.5267 -0.1995 1.0426 0.074 Uiso 1 1 calc R . .
C12 C 0.9219(3) -0.12656(12) 0.7536(4) 0.0440(13) Uani 1 1 d . . .
H12 H 0.9046 -0.1025 0.7882 0.053 Uiso 1 1 calc R . .
C13 C 0.8784(3) -0.12706(12) 0.6206(4) 0.0421(12) Uani 1 1 d . . .
H13 H 0.8900 -0.1477 0.5710 0.050 Uiso 1 1 calc R . .
C14 C 0.8232(3) -0.09916(11) 0.5692(4) 0.0323(11) Uani 1 1 d . . .
C15 C 0.7851(3) -0.10458(11) 0.4348(4) 0.0331(11) Uani 1 1 d . . .
C16 C 0.6734(3) -0.15864(11) 0.4681(4) 0.0338(11) Uani 1 1 d . . .
C17 C 0.7136(3) -0.19352(11) 0.4732(4) 0.0354(11) Uani 1 1 d . . .
C18 C 0.6607(3) -0.21785(12) 0.5477(4) 0.0418(12) Uani 1 1 d . . .
H18 H 0.6866 -0.2417 0.5528 0.050 Uiso 1 1 calc R . .
C19 C 0.5713(4) -0.20817(12) 0.6147(5) 0.0495(13) Uani 1 1 d . . .
H19 H 0.5374 -0.2251 0.6668 0.059 Uiso 1 1 calc R . .
C20 C 0.5309(3) -0.17359(12) 0.6057(4) 0.0458(12) Uani 1 1 d . . .
H20 H 0.4695 -0.1671 0.6523 0.055 Uiso 1 1 calc R . .
C21 C 0.5787(3) -0.14845(12) 0.5300(4) 0.0391(12) Uani 1 1 d . . .
C22 C 0.5282(3) -0.11130(11) 0.5157(4) 0.0442(12) Uani 1 1 d . . .
H22 H 0.5709 -0.0981 0.4525 0.053 Uiso 1 1 calc R . .
C23 C 0.4104(3) -0.11421(12) 0.4631(4) 0.0549(14) Uani 1 1 d . . .
H23A H 0.3645 -0.1249 0.5264 0.082 Uiso 1 1 calc R . .
H23B H 0.4088 -0.1292 0.3880 0.082 Uiso 1 1 calc R . .
H23C H 0.3831 -0.0903 0.4416 0.082 Uiso 1 1 calc R . .
C24 C 0.5330(3) -0.08983(12) 0.6348(4) 0.0527(13) Uani 1 1 d . . .
H24A H 0.4975 -0.1031 0.7011 0.079 Uiso 1 1 calc R . .
H24B H 0.4957 -0.0670 0.6210 0.079 Uiso 1 1 calc R . .
H24C H 0.6091 -0.0854 0.6597 0.079 Uiso 1 1 calc R . .
C25 C 0.8102(3) -0.20461(11) 0.3985(4) 0.0427(12) Uani 1 1 d . . .
H25 H 0.8468 -0.1825 0.3689 0.051 Uiso 1 1 calc R . .
C26 C 0.8938(3) -0.22628(12) 0.4758(4) 0.0518(13) Uani 1 1 d . . .
H26A H 0.9094 -0.2141 0.5557 0.078 Uiso 1 1 calc R . .
H26B H 0.9609 -0.2284 0.4294 0.078 Uiso 1 1 calc R . .
H26C H 0.8646 -0.2501 0.4919 0.078 Uiso 1 1 calc R . .
C27 C 0.7734(3) -0.22613(12) 0.2834(4) 0.0548(13) Uani 1 1 d . . .
H27A H 0.7383 -0.2482 0.3102 0.082 Uiso 1 1 calc R . .
H27B H 0.8366 -0.2320 0.2338 0.082 Uiso 1 1 calc R . .
H27C H 0.7217 -0.2120 0.2325 0.082 Uiso 1 1 calc R . .
C28 C 0.6981(3) -0.12873(11) 0.2579(4) 0.0373(11) Uani 1 1 d . . .
H28A H 0.6183 -0.1284 0.2434 0.045 Uiso 1 1 calc R . .
H28B H 0.7293 -0.1484 0.2086 0.045 Uiso 1 1 calc R . .
C29 C 0.7479(3) -0.09322(11) 0.2240(4) 0.0378(11) Uani 1 1 d . . .
H29A H 0.8022 -0.0961 0.1583 0.045 Uiso 1 1 calc R . .
H29B H 0.6915 -0.0760 0.1946 0.045 Uiso 1 1 calc R . .
C30 C 0.8663(3) -0.04976(11) 0.3483(4) 0.0354(11) Uani 1 1 d . . .
C31 C 0.9794(3) -0.05348(11) 0.3307(4) 0.0372(11) Uani 1 1 d . . .
C32 C 1.0394(3) -0.02193(12) 0.3290(4) 0.0414(11) Uani 1 1 d . . .
H32 H 1.1158 -0.0233 0.3192 0.050 Uiso 1 1 calc R . .
C33 C 0.9922(3) 0.01134(12) 0.3410(4) 0.0409(12) Uani 1 1 d . . .
H33 H 1.0355 0.0323 0.3396 0.049 Uiso 1 1 calc R . .
C34 C 0.8804(3) 0.01371(11) 0.3552(4) 0.0399(11) Uani 1 1 d . . .
H34 H 0.8475 0.0366 0.3609 0.048 Uiso 1 1 calc R . .
C35 C 0.8163(3) -0.01661(11) 0.3611(4) 0.0359(11) Uani 1 1 d . . .
C36 C 0.6943(3) -0.01371(11) 0.3828(4) 0.0402(12) Uani 1 1 d . . .
H36 H 0.6645 -0.0385 0.3897 0.048 Uiso 1 1 calc R . .
C37 C 0.6744(3) 0.00548(12) 0.5042(4) 0.0473(13) Uani 1 1 d . . .
H37A H 0.7111 -0.0073 0.5735 0.071 Uiso 1 1 calc R . .
H37B H 0.5962 0.0064 0.5181 0.071 Uiso 1 1 calc R . .
H37C H 0.7032 0.0298 0.4997 0.071 Uiso 1 1 calc R . .
C38 C 0.6355(3) 0.00479(13) 0.2696(4) 0.0557(14) Uani 1 1 d . . .
H38A H 0.6622 0.0293 0.2620 0.084 Uiso 1 1 calc R . .
H38B H 0.5570 0.0051 0.2826 0.084 Uiso 1 1 calc R . .
H38C H 0.6502 -0.0084 0.1928 0.084 Uiso 1 1 calc R . .
C39 C 1.0340(3) -0.08943(11) 0.3163(4) 0.0457(13) Uani 1 1 d . . .
H39 H 0.9758 -0.1080 0.3120 0.055 Uiso 1 1 calc R . .
C40 C 1.1091(3) -0.09783(12) 0.4317(5) 0.0621(15) Uani 1 1 d . . .
H40A H 1.1666 -0.0798 0.4389 0.093 Uiso 1 1 calc R . .
H40B H 1.1419 -0.1215 0.4216 0.093 Uiso 1 1 calc R . .
H40C H 1.0664 -0.0976 0.5076 0.093 Uiso 1 1 calc R . .
C41 C 1.0969(4) -0.09165(14) 0.1956(5) 0.0651(15) Uani 1 1 d . . .
H41A H 1.0480 -0.0863 0.1239 0.098 Uiso 1 1 calc R . .
H41B H 1.1265 -0.1158 0.1865 0.098 Uiso 1 1 calc R . .
H41C H 1.1566 -0.0743 0.1988 0.098 Uiso 1 1 calc R . .
C42 C 1.0451(3) -0.13072(12) 0.7644(4) 0.0403(12) Uani 1 1 d . . .
C43 C 1.1079(3) -0.10449(12) 0.8227(4) 0.0516(13) Uani 1 1 d . . .
H43 H 1.0733 -0.0837 0.8531 0.062 Uiso 1 1 calc R . .
C44 C 1.2202(3) -0.10781(15) 0.8380(5) 0.0608(15) Uani 1 1 d . . .
H44 H 1.2620 -0.0892 0.8758 0.073 Uiso 1 1 calc R . .
C45 C 1.2689(4) -0.13797(16) 0.7984(4) 0.0628(16) Uani 1 1 d . . .
H45 H 1.3449 -0.1410 0.8123 0.075 Uiso 1 1 calc R . .
C46 C 1.2096(3) -0.16439(15) 0.7380(5) 0.0666(16) Uani 1 1 d . . .
H46 H 1.2447 -0.1851 0.7072 0.080 Uiso 1 1 calc R . .
C47 C 1.0983(3) -0.16039(14) 0.7229(4) 0.0607(15) Uani 1 1 d . . .
H47 H 1.0574 -0.1788 0.6825 0.073 Uiso 1 1 calc R . .
O5 O 0.7369(3) -0.04885(11) 0.9668(4) 0.0986(14) Uani 1 1 d . . .
C48 C 0.6825(5) -0.02565(17) 0.8793(6) 0.104(2) Uani 1 1 d . . .
H48A H 0.6028 -0.0286 0.8844 0.125 Uiso 1 1 calc R . .
H48B H 0.7035 -0.0315 0.7930 0.125 Uiso 1 1 calc R . .
C49 C 0.7132(5) 0.01082(16) 0.9098(6) 0.0873(19) Uani 1 1 d . . .
H49A H 0.6607 0.0221 0.9659 0.105 Uiso 1 1 calc R . .
H49B H 0.7198 0.0256 0.8335 0.105 Uiso 1 1 calc R . .
C50 C 0.8256(4) 0.00484(18) 0.9774(6) 0.092(2) Uani 1 1 d . . .
H50A H 0.8832 0.0184 0.9357 0.111 Uiso 1 1 calc R . .
H50B H 0.8237 0.0123 1.0662 0.111 Uiso 1 1 calc R . .
C51 C 0.8448(4) -0.0343(2) 0.9675(8) 0.112(3) Uani 1 1 d . . .
H51A H 0.8820 -0.0402 0.8893 0.134 Uiso 1 1 calc R . .
H51B H 0.8890 -0.0432 1.0400 0.134 Uiso 1 1 calc R . .
O6 O 0.2069(8) -0.2210(5) 0.3209(13) 0.380(10) Uani 1 1 d . . .
C53 C 0.2914(12) -0.2337(3) 0.2634(7) 0.195(7) Uani 1 1 d . . .
H53A H 0.3197 -0.2152 0.2067 0.234 Uiso 1 1 calc R . .
H53B H 0.2690 -0.2546 0.2120 0.234 Uiso 1 1 calc R . .
C54 C 0.3702(8) -0.2435(3) 0.3462(12) 0.184(5) Uani 1 1 d . . .
H54A H 0.4295 -0.2256 0.3495 0.220 Uiso 1 1 calc R . .
H54B H 0.4007 -0.2670 0.3238 0.220 Uiso 1 1 calc R . .
C55 C 0.3199(7) -0.2452(3) 0.4575(11) 0.182(5) Uani 1 1 d . . .
H55A H 0.3686 -0.2364 0.5263 0.218 Uiso 1 1 calc R . .
H55B H 0.2985 -0.2701 0.4762 0.218 Uiso 1 1 calc R . .
C56 C 0.2302(7) -0.2239(4) 0.4440(10) 0.220(6) Uani 1 1 d . . .
H56A H 0.1681 -0.2346 0.4873 0.264 Uiso 1 1 calc R . .
H56B H 0.2451 -0.2000 0.4805 0.264 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 C1 1.198(5) . ?
O2 C1 1.349(5) . ?
O2 C2 1.449(4) . ?
O3 C5 1.218(5) . ?
O4 C14 1.271(4) . ?
N1 C15 1.346(5) . ?
N1 C16 1.434(5) . ?
N1 C28 1.477(5) . ?
N2 C15 1.315(5) . ?
N2 C30 1.442(5) . ?
N2 C29 1.482(4) . ?
C1 C3 1.512(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.524(5) . ?
C3 C12 1.539(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.491(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.512(6) . ?
C6 C11 1.369(6) . ?
C6 C7 1.375(6) . ?
C7 C8 1.435(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.341(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.502(5) . ?
C12 C42 1.526(5) . ?
C12 H12 1.0000 . ?
C13 C14 1.353(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.510(5) . ?
C16 C17 1.397(5) . ?
C16 C21 1.410(5) . ?
C17 C18 1.385(6) . ?
C17 C25 1.510(6) . ?
C18 C19 1.380(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.530(6) . ?
C22 C24 1.505(6) . ?
C22 C23 1.542(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.527(5) . ?
C25 C26 1.532(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.513(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.394(5) . ?
C30 C31 1.418(5) . ?
C31 C32 1.394(5) . ?
C31 C39 1.514(6) . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.531(5) . ?
C36 C37 1.509(6) . ?
C36 C38 1.552(5) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.527(6) . ?
C39 C40 1.550(5) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.370(6) . ?
C42 C43 1.385(5) . ?
C43 C44 1.393(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.352(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
O5 C48 1.428(6) . ?
O5 C51 1.436(6) . ?
C48 C49 1.451(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.557(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.488(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
O6 C53 1.313(15) . ?
O6 C56 1.341(12) . ?
C53 C54 1.343(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.359(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.367(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?

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
C1 O2 C2 116.1(4) . . ?
C15 N1 C16 126.2(3) . . ?
C15 N1 C28 110.8(3) . . ?
C16 N1 C28 121.1(3) . . ?
C15 N2 C30 127.6(3) . . ?
C15 N2 C29 112.2(3) . . ?
C30 N2 C29 120.0(3) . . ?
O1 C1 O2 122.6(4) . . ?
O1 C1 C3 126.5(4) . . ?
O2 C1 C3 110.9(4) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 108.0(4) . . ?
C1 C3 C12 111.2(3) . . ?
C4 C3 C12 109.6(3) . . ?
C1 C3 H3 109.3 . . ?
C4 C3 H3 109.3 . . ?
C12 C3 H3 109.3 . . ?
C5 C4 C3 114.8(3) . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
O3 C5 C4 121.9(4) . . ?
O3 C5 C6 118.8(4) . . ?
C4 C5 C6 119.2(4) . . ?
C11 C6 C7 120.1(5) . . ?
C11 C6 C5 117.9(5) . . ?
C7 C6 C5 121.8(5) . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 122.3(6) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C6 C11 C10 121.3(6) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C42 113.2(4) . . ?
C13 C12 C3 110.4(3) . . ?
C42 C12 C3 112.7(3) . . ?
C13 C12 H12 106.7 . . ?
C42 C12 H12 106.7 . . ?
C3 C12 H12 106.7 . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
O4 C14 C13 130.7(4) . . ?
O4 C14 C15 114.4(3) . . ?
C13 C14 C15 114.8(4) . . ?
N2 C15 N1 110.6(3) . . ?
N2 C15 C14 124.5(3) . . ?
N1 C15 C14 124.8(4) . . ?
C17 C16 C21 122.1(4) . . ?
C17 C16 N1 119.2(4) . . ?
C21 C16 N1 118.7(4) . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 C25 120.9(4) . . ?
C16 C17 C25 121.3(4) . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 117.5(4) . . ?
C20 C21 C22 119.9(4) . . ?
C16 C21 C22 122.6(4) . . ?
C24 C22 C21 113.3(3) . . ?
C24 C22 C23 111.0(4) . . ?
C21 C22 C23 110.3(3) . . ?
C24 C22 H22 107.3 . . ?
C21 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C27 110.6(3) . . ?
C17 C25 C26 112.8(4) . . ?
C27 C25 C26 109.4(3) . . ?
C17 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C29 103.7(3) . . ?
N1 C28 H28A 111.0 . . ?
C29 C28 H28A 111.0 . . ?
N1 C28 H28B 111.0 . . ?
C29 C28 H28B 111.0 . . ?
H28A C28 H28B 109.0 . . ?
N2 C29 C28 102.7(3) . . ?
N2 C29 H29A 111.2 . . ?
C28 C29 H29A 111.2 . . ?
N2 C29 H29B 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C35 C30 C31 122.6(4) . . ?
C35 C30 N2 119.1(3) . . ?
C31 C30 N2 118.2(4) . . ?
C32 C31 C30 116.2(4) . . ?
C32 C31 C39 121.0(3) . . ?
C30 C31 C39 122.8(4) . . ?
C33 C32 C31 122.5(4) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C34 119.2(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C30 118.1(3) . . ?
C34 C35 C36 120.8(4) . . ?
C30 C35 C36 121.1(3) . . ?
C37 C36 C35 110.4(3) . . ?
C37 C36 C38 111.9(3) . . ?
C35 C36 C38 110.5(3) . . ?
C37 C36 H36 108.0 . . ?
C35 C36 H36 108.0 . . ?
C38 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 C41 111.9(4) . . ?
C31 C39 C40 110.8(3) . . ?
C41 C39 C40 110.8(3) . . ?
C31 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 117.1(3) . . ?
C47 C42 C12 122.8(4) . . ?
C43 C42 C12 120.0(4) . . ?
C42 C43 C44 121.8(5) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C45 C44 C43 119.0(4) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 120.9(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 119.0(5) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C42 C47 C46 122.1(4) . . ?
C42 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C48 O5 C51 100.8(5) . . ?
O5 C48 C49 108.2(5) . . ?
O5 C48 H48A 110.1 . . ?
C49 C48 H48A 110.1 . . ?
O5 C48 H48B 110.1 . . ?
C49 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C48 C49 C50 101.0(5) . . ?
C48 C49 H49A 111.6 . . ?
C50 C49 H49A 111.6 . . ?
C48 C49 H49B 111.6 . . ?
C50 C49 H49B 111.6 . . ?
H49A C49 H49B 109.4 . . ?
C51 C50 C49 104.5(5) . . ?
C51 C50 H50A 110.9 . . ?
C49 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C49 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
O5 C51 C50 103.0(5) . . ?
O5 C51 H51A 111.2 . . ?
C50 C51 H51A 111.2 . . ?
O5 C51 H51B 111.2 . . ?
C50 C51 H51B 111.2 . . ?
H51A C51 H51B 109.1 . . ?
C53 O6 C56 106.4(10) . . ?
O6 C53 C54 110.9(9) . . ?
O6 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
O6 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 104.5(9) . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54A 110.8 . . ?
C53 C54 H54B 110.9 . . ?
C55 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C54 C55 C56 105.5(10) . . ?
C54 C55 H55A 110.6 . . ?
C56 C55 H55A 110.6 . . ?
C54 C55 H55B 110.6 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.8 . . ?
O6 C56 C55 107.3(11) . . ?
O6 C56 H56A 110.3 . . ?
C55 C56 H56A 110.3 . . ?
O6 C56 H56B 110.2 . . ?
C55 C56 H56B 110.3 . . ?
H56A C56 H56B 108.5 . . ?

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
C2 O2 C1 O1 -4.6(6) . . . . ?
C2 O2 C1 C3 174.5(3) . . . . ?
O1 C1 C3 C4 -39.0(6) . . . . ?
O2 C1 C3 C4 142.0(4) . . . . ?
O1 C1 C3 C12 81.3(6) . . . . ?
O2 C1 C3 C12 -97.7(4) . . . . ?
C1 C3 C4 C5 -56.7(5) . . . . ?
C12 C3 C4 C5 -178.0(3) . . . . ?
C3 C4 C5 O3 -15.3(6) . . . . ?
C3 C4 C5 C6 162.2(3) . . . . ?
O3 C5 C6 C11 -10.7(5) . . . . ?
C4 C5 C6 C11 171.8(3) . . . . ?
O3 C5 C6 C7 164.3(4) . . . . ?
C4 C5 C6 C7 -13.2(5) . . . . ?
C11 C6 C7 C8 0.2(6) . . . . ?
C5 C6 C7 C8 -174.7(3) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C7 C6 C11 C10 0.6(6) . . . . ?
C5 C6 C11 C10 175.7(4) . . . . ?
C9 C10 C11 C6 -1.3(7) . . . . ?
C1 C3 C12 C13 171.1(4) . . . . ?
C4 C3 C12 C13 -69.6(5) . . . . ?
C1 C3 C12 C42 43.4(5) . . . . ?
C4 C3 C12 C42 162.7(4) . . . . ?
C42 C12 C13 C14 -119.6(4) . . . . ?
C3 C12 C13 C14 112.9(4) . . . . ?
C12 C13 C14 O4 2.0(7) . . . . ?
C12 C13 C14 C15 -179.6(4) . . . . ?
C30 N2 C15 N1 -173.8(3) . . . . ?
C29 N2 C15 N1 0.3(4) . . . . ?
C30 N2 C15 C14 9.3(6) . . . . ?
C29 N2 C15 C14 -176.6(4) . . . . ?
C16 N1 C15 N2 -164.5(3) . . . . ?
C28 N1 C15 N2 0.1(4) . . . . ?
C16 N1 C15 C14 12.4(6) . . . . ?
C28 N1 C15 C14 177.0(4) . . . . ?
O4 C14 C15 N2 47.8(5) . . . . ?
C13 C14 C15 N2 -130.8(4) . . . . ?
O4 C14 C15 N1 -128.7(4) . . . . ?
C13 C14 C15 N1 52.7(5) . . . . ?
C15 N1 C16 C17 -110.4(4) . . . . ?
C28 N1 C16 C17 86.5(4) . . . . ?
C15 N1 C16 C21 72.6(4) . . . . ?
C28 N1 C16 C21 -90.5(4) . . . . ?
C21 C16 C17 C18 -3.6(5) . . . . ?
N1 C16 C17 C18 179.6(3) . . . . ?
C21 C16 C17 C25 175.4(3) . . . . ?
N1 C16 C17 C25 -1.5(5) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C25 C17 C18 C19 -178.9(3) . . . . ?
C17 C18 C19 C20 1.6(6) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C16 -3.5(5) . . . . ?
C19 C20 C21 C22 176.2(3) . . . . ?
C17 C16 C21 C20 5.3(5) . . . . ?
N1 C16 C21 C20 -177.8(3) . . . . ?
C17 C16 C21 C22 -174.4(3) . . . . ?
N1 C16 C21 C22 2.5(5) . . . . ?
C20 C21 C22 C24 66.2(5) . . . . ?
C16 C21 C22 C24 -114.1(4) . . . . ?
C20 C21 C22 C23 -58.9(5) . . . . ?
C16 C21 C22 C23 120.8(4) . . . . ?
C18 C17 C25 C27 75.7(4) . . . . ?
C16 C17 C25 C27 -103.2(4) . . . . ?
C18 C17 C25 C26 -47.2(5) . . . . ?
C16 C17 C25 C26 133.9(4) . . . . ?
C15 N1 C28 C29 -0.4(4) . . . . ?
C16 N1 C28 C29 165.0(3) . . . . ?
C15 N2 C29 C28 -0.6(4) . . . . ?
C30 N2 C29 C28 174.0(3) . . . . ?
N1 C28 C29 N2 0.6(4) . . . . ?
C15 N2 C30 C35 -102.0(5) . . . . ?
C29 N2 C30 C35 84.3(5) . . . . ?
C15 N2 C30 C31 82.2(5) . . . . ?
C29 N2 C30 C31 -91.5(4) . . . . ?
C35 C30 C31 C32 1.1(6) . . . . ?
N2 C30 C31 C32 176.7(3) . . . . ?
C35 C30 C31 C39 -179.8(4) . . . . ?
N2 C30 C31 C39 -4.1(6) . . . . ?
C30 C31 C32 C33 -1.3(6) . . . . ?
C39 C31 C32 C33 179.5(4) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C35 1.9(6) . . . . ?
C33 C34 C35 C30 -2.1(6) . . . . ?
C33 C34 C35 C36 177.1(4) . . . . ?
C31 C30 C35 C34 0.6(6) . . . . ?
N2 C30 C35 C34 -175.0(3) . . . . ?
C31 C30 C35 C36 -178.7(4) . . . . ?
N2 C30 C35 C36 5.7(6) . . . . ?
C34 C35 C36 C37 -58.4(5) . . . . ?
C30 C35 C36 C37 120.9(4) . . . . ?
C34 C35 C36 C38 66.0(5) . . . . ?
C30 C35 C36 C38 -114.8(4) . . . . ?
C32 C31 C39 C41 -56.5(5) . . . . ?
C30 C31 C39 C41 124.5(4) . . . . ?
C32 C31 C39 C40 67.7(5) . . . . ?
C30 C31 C39 C40 -111.4(4) . . . . ?
C13 C12 C42 C47 -61.4(6) . . . . ?
C3 C12 C42 C47 64.8(6) . . . . ?
C13 C12 C42 C43 121.3(4) . . . . ?
C3 C12 C42 C43 -112.5(4) . . . . ?
C47 C42 C43 C44 0.5(7) . . . . ?
C12 C42 C43 C44 177.9(4) . . . . ?
C42 C43 C44 C45 -2.1(7) . . . . ?
C43 C44 C45 C46 3.2(8) . . . . ?
C44 C45 C46 C47 -2.7(8) . . . . ?
C43 C42 C47 C46 0.1(7) . . . . ?
C12 C42 C47 C46 -177.3(4) . . . . ?
C45 C46 C47 C42 1.0(8) . . . . ?
C51 O5 C48 C49 -45.7(7) . . . . ?
O5 C48 C49 C50 25.3(7) . . . . ?
C48 C49 C50 C51 3.6(7) . . . . ?
C48 O5 C51 C50 45.8(6) . . . . ?
C49 C50 C51 O5 -30.5(7) . . . . ?
C56 O6 C53 C54 -2(2) . . . . ?
O6 C53 C54 C55 15.8(16) . . . . ?
C53 C54 C55 C56 -22.7(14) . . . . ?
C53 O6 C56 C55 -12.5(19) . . . . ?
C54 C55 C56 O6 22.1(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.732
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.732
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.048
