# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_wy03-17
_database_code_depnum_ccdc_archive 'CCDC 1053197'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H31 N O2'
_chemical_formula_sum            'C42 H31 N O2'
_chemical_formula_weight         581.68

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'
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   9.396(5)
_cell_length_b                   17.959(6)
_cell_length_c                   18.690(7)
_cell_angle_alpha                79.896(14)
_cell_angle_beta                 83.610(15)
_cell_angle_gamma                86.117(15)
_cell_volume                     3082(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    16022
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23103
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10341
_reflns_number_gt                5380
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_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)+(0.1393P)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         10341
_refine_ls_number_parameters     838
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2445
_refine_ls_wR_factor_gt          0.1864
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0916(4) 0.75957(18) 0.2057(2) 0.0332(8) Uani 1 1 d . . .
H1 H 0.1283 0.7349 0.2496 0.040 Uiso 1 1 calc R . .
C2 C -0.0315(4) 0.8065(2) 0.2088(2) 0.0410(10) Uani 1 1 d . . .
H2 H -0.0782 0.8141 0.2549 0.049 Uiso 1 1 calc R . .
C3 C -0.0867(4) 0.8424(2) 0.1458(2) 0.0422(10) Uani 1 1 d . . .
H3 H -0.1707 0.8748 0.1484 0.051 Uiso 1 1 calc R . .
C4 C -0.0192(4) 0.8309(2) 0.0784(2) 0.0404(9) Uani 1 1 d . . .
H4 H -0.0567 0.8555 0.0347 0.048 Uiso 1 1 calc R . .
C5 C 0.1031(4) 0.78342(18) 0.07497(19) 0.0320(8) Uani 1 1 d . . .
H5 H 0.1474 0.7747 0.0288 0.038 Uiso 1 1 calc R . .
C6 C 0.1620(3) 0.74841(17) 0.13812(17) 0.0258(7) Uani 1 1 d . . .
C7 C 0.2978(3) 0.70070(17) 0.13139(17) 0.0261(7) Uani 1 1 d . . .
C8 C 0.2912(3) 0.63908(17) 0.08758(17) 0.0257(7) Uani 1 1 d . . .
C9 C 0.1925(4) 0.58356(18) 0.11178(19) 0.0295(8) Uani 1 1 d . . .
H9 H 0.1286 0.5865 0.1545 0.035 Uiso 1 1 calc R . .
C10 C 0.1864(4) 0.52356(19) 0.07390(19) 0.0337(8) Uani 1 1 d . . .
H10 H 0.1193 0.4856 0.0912 0.040 Uiso 1 1 calc R . .
C11 C 0.2777(4) 0.5194(2) 0.0115(2) 0.0377(9) Uani 1 1 d . . .
H11 H 0.2745 0.4782 -0.0139 0.045 Uiso 1 1 calc R . .
C12 C 0.3738(4) 0.5754(2) -0.01408(19) 0.0351(9) Uani 1 1 d . . .
H12 H 0.4347 0.5733 -0.0579 0.042 Uiso 1 1 calc R . .
C13 C 0.3820(4) 0.63460(19) 0.02380(18) 0.0322(8) Uani 1 1 d . . .
H13 H 0.4496 0.6723 0.0063 0.039 Uiso 1 1 calc R . .
C14 C 0.5455(4) 0.58292(18) 0.17378(18) 0.0310(8) Uani 1 1 d . . .
H14 H 0.4563 0.5604 0.1896 0.037 Uiso 1 1 calc R . .
C15 C 0.6688(4) 0.5373(2) 0.16766(19) 0.0348(8) Uani 1 1 d . . .
H15 H 0.6644 0.4839 0.1802 0.042 Uiso 1 1 calc R . .
C16 C 0.7988(4) 0.5693(2) 0.14326(18) 0.0352(8) Uani 1 1 d . . .
H16 H 0.8834 0.5379 0.1376 0.042 Uiso 1 1 calc R . .
C17 C 0.8048(4) 0.6470(2) 0.12722(19) 0.0370(9) Uani 1 1 d . . .
H17 H 0.8942 0.6692 0.1111 0.044 Uiso 1 1 calc R . .
C18 C 0.6814(4) 0.6931(2) 0.13447(19) 0.0345(8) Uani 1 1 d . . .
H18 H 0.6870 0.7466 0.1239 0.041 Uiso 1 1 calc R . .
C19 C 0.5495(3) 0.66132(18) 0.15719(17) 0.0266(7) Uani 1 1 d . . .
C20 C 0.4158(4) 0.71190(18) 0.16226(17) 0.0273(7) Uani 1 1 d . . .
C21 C 0.4214(3) 0.77350(18) 0.20555(18) 0.0291(8) Uani 1 1 d . . .
C22 C 0.4701(4) 0.7572(2) 0.2750(2) 0.0403(9) Uani 1 1 d . . .
H22 H 0.5094 0.7078 0.2915 0.048 Uiso 1 1 calc R . .
C23 C 0.4629(4) 0.8103(2) 0.3201(2) 0.0456(10) Uani 1 1 d . . .
H23 H 0.4965 0.7969 0.3670 0.055 Uiso 1 1 calc R . .
C24 C 0.4075(4) 0.8827(2) 0.2983(2) 0.0450(10) Uani 1 1 d . . .
C25 C 0.3659(4) 0.9020(2) 0.2265(2) 0.0441(10) Uani 1 1 d . . .
H25 H 0.3324 0.9523 0.2091 0.053 Uiso 1 1 calc R . .
C26 C 0.3737(4) 0.84781(19) 0.1812(2) 0.0359(9) Uani 1 1 d . . .
H26 H 0.3461 0.8616 0.1331 0.043 Uiso 1 1 calc R . .
C27 C 0.3972(5) 0.9365(3) 0.3497(3) 0.0552(11) Uani 1 1 d . . .
H27 H 0.4335 0.9189 0.3955 0.066 Uiso 1 1 calc R . .
C28 C 0.3453(5) 1.0036(2) 0.3393(3) 0.0589(13) Uani 1 1 d . . .
H28 H 0.3078 1.0194 0.2936 0.071 Uiso 1 1 calc R . .
C29 C 0.3333(4) 1.0626(2) 0.3880(2) 0.0452(10) Uani 1 1 d . A .
C30 C 0.3406(5) 1.0493(3) 0.4629(3) 0.0566(12) Uani 1 1 d . . .
H30 H 0.3602 0.9992 0.4873 0.068 Uiso 1 1 calc R . .
C31 C 0.3200(5) 1.1075(3) 0.5024(3) 0.0675(14) Uani 1 1 d . A .
H31 H 0.3274 1.0969 0.5535 0.081 Uiso 1 1 calc R . .
C32 C 0.2885(5) 1.1812(3) 0.4697(3) 0.0669(15) Uani 1 1 d . . .
C33 C 0.2864(5) 1.1952(2) 0.3940(3) 0.0640(14) Uani 1 1 d . A .
H33 H 0.2700 1.2455 0.3694 0.077 Uiso 1 1 calc R . .
C34 C 0.3081(5) 1.1360(2) 0.3546(2) 0.0568(12) Uani 1 1 d . . .
H34 H 0.3054 1.1466 0.3031 0.068 Uiso 1 1 calc R A .
C35 C 0.2591(7) 1.2309(3) 0.5268(5) 0.0359(15) Uani 0.60 1 d PD A 1
H35 H 0.2640 1.2111 0.5771 0.043 Uiso 0.60 1 calc PR A 1
C36 C 0.2263(8) 1.3027(3) 0.5048(6) 0.0378(17) Uani 0.60 1 d PD A 1
H36 H 0.2205 1.3212 0.4543 0.045 Uiso 0.60 1 calc PR A 1
C35' C 0.2550(11) 1.2671(10) 0.4813(6) 0.043(3) Uani 0.40 1 d P A 2
H35' H 0.2517 1.3078 0.4414 0.051 Uiso 0.40 1 calc PR A 2
C36' C 0.2322(11) 1.2780(9) 0.5501(8) 0.044(3) Uani 0.40 1 d P A 2
H36' H 0.2381 1.2376 0.5901 0.052 Uiso 0.40 1 calc PR A 2
C37 C 0.1971(5) 1.3571(3) 0.5604(3) 0.0595(13) Uani 1 1 d . . .
C38 C 0.1843(5) 1.3461(2) 0.6360(3) 0.0632(13) Uani 1 1 d . A .
H38 H 0.2006 1.2967 0.6627 0.076 Uiso 1 1 calc R . .
C39 C 0.1482(5) 1.4059(3) 0.6733(3) 0.0592(12) Uani 1 1 d . . .
H39 H 0.1368 1.3976 0.7252 0.071 Uiso 1 1 calc R A .
C40 C 0.1291(4) 1.4768(2) 0.6344(2) 0.0456(10) Uani 1 1 d . A .
C41 C 0.1457(5) 1.4903(2) 0.5589(2) 0.0525(11) Uani 1 1 d . . .
H41 H 0.1361 1.5402 0.5322 0.063 Uiso 1 1 calc R A .
C42 C 0.1765(5) 1.4294(3) 0.5238(2) 0.0585(12) Uani 1 1 d . A .
H42 H 0.1839 1.4377 0.4719 0.070 Uiso 1 1 calc R . .
C43 C 0.6901(3) 0.19216(19) 0.12353(19) 0.0322(8) Uani 1 1 d . . .
H43 H 0.6991 0.2449 0.1068 0.039 Uiso 1 1 calc R . .
C44 C 0.8109(4) 0.1437(2) 0.1226(2) 0.0366(9) Uani 1 1 d . . .
H44 H 0.9021 0.1634 0.1053 0.044 Uiso 1 1 calc R . .
C45 C 0.7996(4) 0.0670(2) 0.14676(19) 0.0349(8) Uani 1 1 d . . .
H45 H 0.8829 0.0339 0.1462 0.042 Uiso 1 1 calc R . .
C46 C 0.6667(4) 0.03847(19) 0.17186(19) 0.0346(8) Uani 1 1 d . . .
H46 H 0.6583 -0.0143 0.1887 0.041 Uiso 1 1 calc R . .
C47 C 0.5465(4) 0.08712(18) 0.17223(18) 0.0298(8) Uani 1 1 d . . .
H47 H 0.4553 0.0672 0.1890 0.036 Uiso 1 1 calc R . .
C48 C 0.5557(3) 0.16459(18) 0.14857(17) 0.0270(7) Uani 1 1 d . . .
C49 C 0.4252(3) 0.21732(17) 0.15290(18) 0.0267(7) Uani 1 1 d . . .
C50 C 0.3039(3) 0.20348(17) 0.12580(17) 0.0278(8) Uani 1 1 d . . .
C51 C 0.2945(3) 0.13988(17) 0.08488(18) 0.0267(7) Uani 1 1 d . . .
C52 C 0.3813(4) 0.13369(19) 0.02012(18) 0.0324(8) Uani 1 1 d . . .
H52 H 0.4488 0.1710 0.0007 0.039 Uiso 1 1 calc R . .
C53 C 0.3695(4) 0.0733(2) -0.01608(19) 0.0363(9) Uani 1 1 d . . .
H53 H 0.4273 0.0704 -0.0607 0.044 Uiso 1 1 calc R . .
C54 C 0.2746(4) 0.0177(2) 0.0122(2) 0.0400(9) Uani 1 1 d . . .
H54 H 0.2694 -0.0243 -0.0119 0.048 Uiso 1 1 calc R . .
C55 C 0.1872(4) 0.0234(2) 0.0757(2) 0.0389(9) Uani 1 1 d . . .
H55 H 0.1211 -0.0146 0.0950 0.047 Uiso 1 1 calc R . .
C56 C 0.1955(4) 0.08431(18) 0.11144(19) 0.0312(8) Uani 1 1 d . . .
H56 H 0.1333 0.0883 0.1544 0.037 Uiso 1 1 calc R . .
C57 C 0.1072(4) 0.28786(19) 0.0726(2) 0.0350(8) Uani 1 1 d . . .
H57 H 0.1551 0.2843 0.0257 0.042 Uiso 1 1 calc R . .
C58 C -0.0190(4) 0.3324(2) 0.0781(2) 0.0453(10) Uani 1 1 d . . .
H58 H -0.0559 0.3599 0.0353 0.054 Uiso 1 1 calc R . .
C59 C -0.0907(4) 0.3368(2) 0.1459(3) 0.0503(11) Uani 1 1 d . . .
H59 H -0.1759 0.3681 0.1500 0.060 Uiso 1 1 calc R . .
C60 C -0.0387(4) 0.2958(2) 0.2074(2) 0.0484(11) Uani 1 1 d . . .
H60 H -0.0898 0.2976 0.2540 0.058 Uiso 1 1 calc R . .
C61 C 0.0885(4) 0.2517(2) 0.2022(2) 0.0376(9) Uani 1 1 d . . .
H61 H 0.1237 0.2237 0.2452 0.045 Uiso 1 1 calc R . .
C62 C 0.1642(3) 0.24846(18) 0.13435(18) 0.0285(8) Uani 1 1 d . . .
C63 C 0.4367(3) 0.28121(18) 0.19302(18) 0.0274(7) Uani 1 1 d . . .
C64 C 0.3599(4) 0.35087(18) 0.17858(18) 0.0296(8) Uani 1 1 d . . .
H64 H 0.3056 0.3610 0.1377 0.036 Uiso 1 1 calc R . .
C65 C 0.3611(4) 0.40509(19) 0.22240(19) 0.0333(8) Uani 1 1 d . . .
H65 H 0.3047 0.4509 0.2119 0.040 Uiso 1 1 calc R . .
C66 C 0.4433(4) 0.39446(18) 0.28213(19) 0.0305(8) Uani 1 1 d . . .
C67 C 0.5311(4) 0.32819(19) 0.29167(19) 0.0363(9) Uani 1 1 d . . .
H67 H 0.5948 0.3209 0.3286 0.044 Uiso 1 1 calc R . .
C68 C 0.5278(4) 0.27281(19) 0.24878(19) 0.0354(9) Uani 1 1 d . . .
H68 H 0.5885 0.2283 0.2573 0.042 Uiso 1 1 calc R . .
C69 C 0.4414(4) 0.44972(19) 0.33039(18) 0.0343(8) Uani 1 1 d . . .
H69 H 0.5172 0.4456 0.3608 0.041 Uiso 1 1 calc R . .
C70 C 0.3416(4) 0.50611(19) 0.33567(18) 0.0346(8) Uani 1 1 d . . .
H70 H 0.2653 0.5081 0.3059 0.041 Uiso 1 1 calc R . .
C71 C 0.3350(4) 0.56486(18) 0.38127(19) 0.0329(8) Uani 1 1 d . . .
C72 C 0.2155(4) 0.6161(2) 0.3806(2) 0.0401(9) Uani 1 1 d . . .
H72 H 0.1419 0.6117 0.3507 0.048 Uiso 1 1 calc R . .
C73 C 0.2030(4) 0.6730(2) 0.4227(2) 0.0456(10) Uani 1 1 d . . .
H73 H 0.1210 0.7070 0.4211 0.055 Uiso 1 1 calc R . .
C74 C 0.3080(4) 0.6812(2) 0.46731(19) 0.0391(9) Uani 1 1 d . . .
C75 C 0.4265(4) 0.6304(2) 0.46769(19) 0.0375(9) Uani 1 1 d . . .
H75 H 0.5000 0.6348 0.4976 0.045 Uiso 1 1 calc R . .
C76 C 0.4400(4) 0.5738(2) 0.4256(2) 0.0388(9) Uani 1 1 d . . .
H76 H 0.5226 0.5403 0.4270 0.047 Uiso 1 1 calc R . .
C77 C 0.3007(5) 0.7427(2) 0.5120(2) 0.0471(10) Uani 1 1 d . . .
H77 H 0.3833 0.7482 0.5354 0.057 Uiso 1 1 calc R . .
C78 C 0.1912(5) 0.7894(2) 0.5219(3) 0.0571(12) Uani 1 1 d . . .
H78 H 0.1091 0.7827 0.4988 0.069 Uiso 1 1 calc R . .
C79 C 0.1795(5) 0.8514(3) 0.5647(3) 0.0563(12) Uani 1 1 d . . .
C80 C 0.0546(5) 0.8966(3) 0.5647(4) 0.097(2) Uani 1 1 d . . .
H80 H -0.0200 0.8860 0.5381 0.117 Uiso 1 1 calc R . .
C81 C 0.0357(5) 0.9564(4) 0.6019(4) 0.108(3) Uani 1 1 d . . .
H81 H -0.0513 0.9866 0.6017 0.129 Uiso 1 1 calc R . .
C82 C 0.1437(5) 0.9716(3) 0.6393(3) 0.0757(17) Uani 1 1 d . . .
C83 C 0.2713(5) 0.9304(2) 0.6403(2) 0.0544(11) Uani 1 1 d . . .
H83 H 0.3461 0.9435 0.6654 0.065 Uiso 1 1 calc R . .
C84 C 0.2893(5) 0.8686(2) 0.6035(2) 0.0495(11) Uani 1 1 d . . .
H84 H 0.3759 0.8382 0.6047 0.059 Uiso 1 1 calc R . .
N1 N 0.0852(5) 1.5403(2) 0.6724(2) 0.0770(13) Uani 1 1 d D . .
N2 N 0.1223(5) 1.0376(3) 0.6745(3) 0.119(2) Uani 1 1 d D . .
O1 O 0.1074(8) 1.6016(2) 0.6422(3) 0.202(4) Uani 1 1 d D A .
O2 O 0.0195(4) 1.5261(2) 0.73330(18) 0.0861(12) Uani 1 1 d D A .
O3 O 0.2256(4) 1.06778(18) 0.68814(17) 0.0638(9) Uani 1 1 d D . .
O4 O -0.0008(6) 1.0387(4) 0.7162(4) 0.0641(17) Uani 0.50 1 d PDU . .
O4' O 0.0192(9) 1.0926(5) 0.6488(5) 0.104(3) Uani 0.50 1 d PDU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.387(5) . ?
C1 C6 1.398(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.494(4) . ?
C7 C20 1.347(5) . ?
C7 C8 1.496(4) . ?
C8 C9 1.390(5) . ?
C8 C13 1.398(4) . ?
C9 C10 1.397(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 C19 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.504(4) . ?
C20 C21 1.487(4) . ?
C21 C26 1.393(5) . ?
C21 C22 1.401(5) . ?
C22 C23 1.372(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(6) . ?
C24 C27 1.470(5) . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.259(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.504(6) . ?
C28 H28 0.9500 . ?
C29 C34 1.374(6) . ?
C29 C30 1.387(6) . ?
C30 C31 1.373(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(7) . ?
C32 C35 1.501(9) . ?
C32 C35' 1.602(17) . ?
C33 C34 1.387(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.309(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.539(10) . ?
C36 H36 0.9500 . ?
C35' C36' 1.326(14) . ?
C35' H35' 0.9500 . ?
C36' C37 1.478(14) . ?
C36' H36' 0.9500 . ?
C37 C42 1.370(6) . ?
C37 C38 1.384(7) . ?
C38 C39 1.384(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.362(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(6) . ?
C40 N1 1.461(5) . ?
C41 C42 1.370(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.383(4) . ?
C43 C48 1.389(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.502(4) . ?
C49 C50 1.352(5) . ?
C49 C63 1.493(4) . ?
C50 C51 1.494(4) . ?
C50 C62 1.502(4) . ?
C51 C56 1.398(5) . ?
C51 C52 1.399(4) . ?
C52 C53 1.391(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.386(5) . ?
C57 C58 1.389(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.371(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.392(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.393(5) . ?
C61 H61 0.9500 . ?
C63 C64 1.401(4) . ?
C63 C68 1.403(5) . ?
C64 C65 1.379(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.406(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.397(4) . ?
C66 C69 1.452(5) . ?
C67 C68 1.386(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.342(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.462(5) . ?
C70 H70 0.9500 . ?
C71 C76 1.392(5) . ?
C71 C72 1.402(5) . ?
C72 C73 1.388(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(5) . ?
C74 C77 1.491(5) . ?
C75 C76 1.381(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.300(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.473(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.381(6) . ?
C79 C84 1.404(6) . ?
C80 C81 1.370(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.363(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.366(6) . ?
C82 N2 1.446(6) . ?
C83 C84 1.397(5) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
N1 O1 1.166(5) . ?
N1 O2 1.227(5) . ?
N2 O3 1.215(5) . ?
N2 O4 1.321(7) . ?
N2 O4' 1.396(9) . ?
O4 O4' 1.449(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.2(3) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C7 119.0(3) . . ?
C1 C6 C7 122.5(3) . . ?
C20 C7 C6 123.1(3) . . ?
C20 C7 C8 122.9(3) . . ?
C6 C7 C8 114.1(3) . . ?
C9 C8 C13 118.8(3) . . ?
C9 C8 C7 118.8(3) . . ?
C13 C8 C7 122.4(3) . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C15 C14 C19 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C19 C14 H14 119.5 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 118.4(3) . . ?
C14 C19 C20 121.8(3) . . ?
C18 C19 C20 119.7(3) . . ?
C7 C20 C21 122.4(3) . . ?
C7 C20 C19 122.1(3) . . ?
C21 C20 C19 115.4(3) . . ?
C26 C21 C22 117.4(3) . . ?
C26 C21 C20 122.5(3) . . ?
C22 C21 C20 120.0(3) . . ?
C23 C22 C21 122.1(4) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 118.0(3) . . ?
C23 C24 C27 118.7(4) . . ?
C25 C24 C27 123.2(4) . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C28 C27 C24 126.7(5) . . ?
C28 C27 H27 116.7 . . ?
C24 C27 H27 116.7 . . ?
C27 C28 C29 130.1(5) . . ?
C27 C28 H28 115.0 . . ?
C29 C28 H28 115.0 . . ?
C34 C29 C30 117.8(4) . . ?
C34 C29 C28 116.0(4) . . ?
C30 C29 C28 126.2(4) . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 121.7(5) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 117.5(4) . . ?
C31 C32 C35 109.8(5) . . ?
C33 C32 C35 132.7(6) . . ?
C31 C32 C35' 146.1(6) . . ?
C33 C32 C35' 96.3(6) . . ?
C35 C32 C35' 36.6(4) . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C29 C34 C33 121.7(4) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C32 117.5(10) . . ?
C36 C35 H35 121.2 . . ?
C32 C35 H35 121.2 . . ?
C35 C36 C37 120.2(10) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36' C35' C32 115.9(15) . . ?
C36' C35' H35' 122.0 . . ?
C32 C35' H35' 122.0 . . ?
C35' C36' C37 115.6(17) . . ?
C35' C36' H36' 122.2 . . ?
C37 C36' H36' 122.2 . . ?
C42 C37 C38 117.8(4) . . ?
C42 C37 C36' 143.3(7) . . ?
C38 C37 C36' 98.8(7) . . ?
C42 C37 C36 109.1(5) . . ?
C38 C37 C36 133.0(5) . . ?
C36' C37 C36 34.3(5) . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 118.9(4) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 121.7(4) . . ?
C39 C40 N1 119.9(4) . . ?
C41 C40 N1 118.4(4) . . ?
C42 C41 C40 117.8(4) . . ?
C42 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C37 C42 C41 122.7(4) . . ?
C37 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C44 C43 C48 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C48 C43 H43 119.6 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 119.6(3) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 121.5(3) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C47 118.1(3) . . ?
C43 C48 C49 121.0(3) . . ?
C47 C48 C49 120.9(3) . . ?
C50 C49 C63 123.5(3) . . ?
C50 C49 C48 120.8(3) . . ?
C63 C49 C48 115.5(3) . . ?
C49 C50 C51 122.9(3) . . ?
C49 C50 C62 124.4(3) . . ?
C51 C50 C62 112.6(3) . . ?
C56 C51 C52 118.2(3) . . ?
C56 C51 C50 119.5(3) . . ?
C52 C51 C50 122.3(3) . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.6(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.4(4) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C62 C57 C58 121.0(3) . . ?
C62 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C59 C58 C57 119.8(4) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 119.9(3) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C61 120.5(4) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C62 120.3(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C57 C62 C61 118.4(3) . . ?
C57 C62 C50 119.1(3) . . ?
C61 C62 C50 122.5(3) . . ?
C64 C63 C68 116.7(3) . . ?
C64 C63 C49 123.5(3) . . ?
C68 C63 C49 119.8(3) . . ?
C65 C64 C63 121.5(3) . . ?
C65 C64 H64 119.2 . . ?
C63 C64 H64 119.2 . . ?
C64 C65 C66 121.8(3) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C67 C66 C65 116.3(3) . . ?
C67 C66 C69 121.3(3) . . ?
C65 C66 C69 122.5(3) . . ?
C68 C67 C66 121.9(3) . . ?
C68 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
C67 C68 C63 121.3(3) . . ?
C67 C68 H68 119.4 . . ?
C63 C68 H68 119.4 . . ?
C70 C69 C66 125.4(3) . . ?
C70 C69 H69 117.3 . . ?
C66 C69 H69 117.3 . . ?
C69 C70 C71 128.4(3) . . ?
C69 C70 H70 115.8 . . ?
C71 C70 H70 115.8 . . ?
C76 C71 C72 117.3(3) . . ?
C76 C71 C70 124.4(3) . . ?
C72 C71 C70 118.3(3) . . ?
C73 C72 C71 121.0(4) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C72 C73 C74 121.4(4) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C75 C74 C73 117.4(3) . . ?
C75 C74 C77 119.4(4) . . ?
C73 C74 C77 123.1(4) . . ?
C76 C75 C74 121.6(4) . . ?
C76 C75 H75 119.2 . . ?
C74 C75 H75 119.2 . . ?
C75 C76 C71 121.4(3) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?
C78 C77 C74 125.7(4) . . ?
C78 C77 H77 117.2 . . ?
C74 C77 H77 117.2 . . ?
C77 C78 C79 127.7(4) . . ?
C77 C78 H78 116.2 . . ?
C79 C78 H78 116.2 . . ?
C80 C79 C84 118.3(4) . . ?
C80 C79 C78 117.8(4) . . ?
C84 C79 C78 123.9(4) . . ?
C81 C80 C79 121.6(5) . . ?
C81 C80 H80 119.2 . . ?
C79 C80 H80 119.2 . . ?
C82 C81 C80 118.9(5) . . ?
C82 C81 H81 120.6 . . ?
C80 C81 H81 120.6 . . ?
C81 C82 C83 122.6(4) . . ?
C81 C82 N2 117.0(4) . . ?
C83 C82 N2 120.3(4) . . ?
C82 C83 C84 118.4(4) . . ?
C82 C83 H83 120.8 . . ?
C84 C83 H83 120.8 . . ?
C83 C84 C79 120.2(4) . . ?
C83 C84 H84 119.9 . . ?
C79 C84 H84 119.9 . . ?
O1 N1 O2 123.6(4) . . ?
O1 N1 C40 118.8(4) . . ?
O2 N1 C40 117.4(4) . . ?
O3 N2 O4 121.2(5) . . ?
O3 N2 O4' 110.0(6) . . ?
O4 N2 O4' 64.4(5) . . ?
O3 N2 C82 119.5(4) . . ?
O4 N2 C82 112.6(5) . . ?
O4' N2 C82 116.8(6) . . ?
N2 O4 O4' 60.3(5) . . ?
N2 O4' O4 55.3(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
C6 C1 C2 C3 0.5(5) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C4 C5 C6 C1 2.6(5) . . . . ?
C4 C5 C6 C7 -177.1(3) . . . . ?
C2 C1 C6 C5 -2.0(5) . . . . ?
C2 C1 C6 C7 177.7(3) . . . . ?
C5 C6 C7 C20 125.2(4) . . . . ?
C1 C6 C7 C20 -54.5(5) . . . . ?
C5 C6 C7 C8 -55.0(4) . . . . ?
C1 C6 C7 C8 125.2(3) . . . . ?
C20 C7 C8 C9 118.3(4) . . . . ?
C6 C7 C8 C9 -61.4(4) . . . . ?
C20 C7 C8 C13 -60.7(5) . . . . ?
C6 C7 C8 C13 119.6(3) . . . . ?
C13 C8 C9 C10 1.4(5) . . . . ?
C7 C8 C9 C10 -177.7(3) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C11 C12 C13 C8 -1.2(5) . . . . ?
C9 C8 C13 C12 -0.4(5) . . . . ?
C7 C8 C13 C12 178.6(3) . . . . ?
C19 C14 C15 C16 -1.3(5) . . . . ?
C14 C15 C16 C17 1.9(5) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C15 C14 C19 C18 -0.3(5) . . . . ?
C15 C14 C19 C20 178.9(3) . . . . ?
C17 C18 C19 C14 1.4(5) . . . . ?
C17 C18 C19 C20 -177.8(3) . . . . ?
C6 C7 C20 C21 -0.5(5) . . . . ?
C8 C7 C20 C21 179.8(3) . . . . ?
C6 C7 C20 C19 177.6(3) . . . . ?
C8 C7 C20 C19 -2.1(5) . . . . ?
C14 C19 C20 C7 -49.6(5) . . . . ?
C18 C19 C20 C7 129.6(4) . . . . ?
C14 C19 C20 C21 128.6(3) . . . . ?
C18 C19 C20 C21 -52.2(4) . . . . ?
C7 C20 C21 C26 -47.4(5) . . . . ?
C19 C20 C21 C26 134.4(3) . . . . ?
C7 C20 C21 C22 129.7(4) . . . . ?
C19 C20 C21 C22 -48.5(4) . . . . ?
C26 C21 C22 C23 4.3(6) . . . . ?
C20 C21 C22 C23 -172.9(3) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C22 C23 C24 C25 -3.5(6) . . . . ?
C22 C23 C24 C27 177.7(4) . . . . ?
C23 C24 C25 C26 3.5(6) . . . . ?
C27 C24 C25 C26 -177.8(4) . . . . ?
C24 C25 C26 C21 0.5(6) . . . . ?
C22 C21 C26 C25 -4.3(5) . . . . ?
C20 C21 C26 C25 172.9(3) . . . . ?
C23 C24 C27 C28 -177.5(4) . . . . ?
C25 C24 C27 C28 3.8(7) . . . . ?
C24 C27 C28 C29 -178.6(4) . . . . ?
C27 C28 C29 C34 162.7(5) . . . . ?
C27 C28 C29 C30 -19.6(8) . . . . ?
C34 C29 C30 C31 1.5(7) . . . . ?
C28 C29 C30 C31 -176.2(4) . . . . ?
C29 C30 C31 C32 1.2(7) . . . . ?
C30 C31 C32 C33 -3.5(7) . . . . ?
C30 C31 C32 C35 175.0(5) . . . . ?
C30 C31 C32 C35' 180.0(8) . . . . ?
C31 C32 C33 C34 3.2(7) . . . . ?
C35 C32 C33 C34 -175.0(5) . . . . ?
C35' C32 C33 C34 -178.8(5) . . . . ?
C30 C29 C34 C33 -1.8(7) . . . . ?
C28 C29 C34 C33 176.1(4) . . . . ?
C32 C33 C34 C29 -0.6(7) . . . . ?
C31 C32 C35 C36 -179.5(6) . . . . ?
C33 C32 C35 C36 -1.2(9) . . . . ?
C35' C32 C35 C36 5.1(8) . . . . ?
C32 C35 C36 C37 -179.1(5) . . . . ?
C31 C32 C35' C36' -10.1(15) . . . . ?
C33 C32 C35' C36' 173.0(8) . . . . ?
C35 C32 C35' C36' -2.3(7) . . . . ?
C32 C35' C36' C37 -178.2(7) . . . . ?
C35' C36' C37 C42 0.5(15) . . . . ?
C35' C36' C37 C38 -178.9(8) . . . . ?
C35' C36' C37 C36 4.9(7) . . . . ?
C35 C36 C37 C42 175.3(6) . . . . ?
C35 C36 C37 C38 -7.0(10) . . . . ?
C35 C36 C37 C36' -2.0(8) . . . . ?
C42 C37 C38 C39 1.7(7) . . . . ?
C36' C37 C38 C39 -178.7(6) . . . . ?
C36 C37 C38 C39 -175.9(5) . . . . ?
C37 C38 C39 C40 -1.9(7) . . . . ?
C38 C39 C40 C41 -0.4(7) . . . . ?
C38 C39 C40 N1 177.5(4) . . . . ?
C39 C40 C41 C42 2.6(7) . . . . ?
N1 C40 C41 C42 -175.3(4) . . . . ?
C38 C37 C42 C41 0.7(7) . . . . ?
C36' C37 C42 C41 -178.6(8) . . . . ?
C36 C37 C42 C41 178.8(5) . . . . ?
C40 C41 C42 C37 -2.8(7) . . . . ?
C48 C43 C44 C45 -0.1(5) . . . . ?
C43 C44 C45 C46 0.2(5) . . . . ?
C44 C45 C46 C47 0.2(5) . . . . ?
C45 C46 C47 C48 -0.6(5) . . . . ?
C44 C43 C48 C47 -0.3(5) . . . . ?
C44 C43 C48 C49 177.2(3) . . . . ?
C46 C47 C48 C43 0.7(5) . . . . ?
C46 C47 C48 C49 -176.8(3) . . . . ?
C43 C48 C49 C50 131.9(4) . . . . ?
C47 C48 C49 C50 -50.6(5) . . . . ?
C43 C48 C49 C63 -52.1(4) . . . . ?
C47 C48 C49 C63 125.3(3) . . . . ?
C63 C49 C50 C51 179.2(3) . . . . ?
C48 C49 C50 C51 -5.2(5) . . . . ?
C63 C49 C50 C62 -2.1(5) . . . . ?
C48 C49 C50 C62 173.6(3) . . . . ?
C49 C50 C51 C56 120.4(4) . . . . ?
C62 C50 C51 C56 -58.5(4) . . . . ?
C49 C50 C51 C52 -59.8(5) . . . . ?
C62 C50 C51 C52 121.3(3) . . . . ?
C56 C51 C52 C53 -0.5(5) . . . . ?
C50 C51 C52 C53 179.7(3) . . . . ?
C51 C52 C53 C54 -1.6(5) . . . . ?
C52 C53 C54 C55 2.2(6) . . . . ?
C53 C54 C55 C56 -0.6(5) . . . . ?
C54 C55 C56 C51 -1.5(5) . . . . ?
C52 C51 C56 C55 2.1(5) . . . . ?
C50 C51 C56 C55 -178.2(3) . . . . ?
C62 C57 C58 C59 -1.2(6) . . . . ?
C57 C58 C59 C60 -1.4(6) . . . . ?
C58 C59 C60 C61 2.0(6) . . . . ?
C59 C60 C61 C62 -0.2(6) . . . . ?
C58 C57 C62 C61 3.0(5) . . . . ?
C58 C57 C62 C50 -177.6(3) . . . . ?
C60 C61 C62 C57 -2.3(5) . . . . ?
C60 C61 C62 C50 178.3(3) . . . . ?
C49 C50 C62 C57 117.5(4) . . . . ?
C51 C50 C62 C57 -63.7(4) . . . . ?
C49 C50 C62 C61 -63.1(5) . . . . ?
C51 C50 C62 C61 115.7(4) . . . . ?
C50 C49 C63 C64 -31.9(5) . . . . ?
C48 C49 C63 C64 152.3(3) . . . . ?
C50 C49 C63 C68 147.8(3) . . . . ?
C48 C49 C63 C68 -28.1(4) . . . . ?
C68 C63 C64 C65 -7.2(5) . . . . ?
C49 C63 C64 C65 172.4(3) . . . . ?
C63 C64 C65 C66 2.3(5) . . . . ?
C64 C65 C66 C67 4.1(5) . . . . ?
C64 C65 C66 C69 -177.6(3) . . . . ?
C65 C66 C67 C68 -5.6(5) . . . . ?
C69 C66 C67 C68 176.1(3) . . . . ?
C66 C67 C68 C63 0.6(6) . . . . ?
C64 C63 C68 C67 5.8(5) . . . . ?
C49 C63 C68 C67 -173.9(3) . . . . ?
C67 C66 C69 C70 -165.2(3) . . . . ?
C65 C66 C69 C70 16.6(6) . . . . ?
C66 C69 C70 C71 -178.1(3) . . . . ?
C69 C70 C71 C76 3.4(6) . . . . ?
C69 C70 C71 C72 -176.7(4) . . . . ?
C76 C71 C72 C73 -0.2(5) . . . . ?
C70 C71 C72 C73 179.9(3) . . . . ?
C71 C72 C73 C74 -0.2(6) . . . . ?
C72 C73 C74 C75 0.3(6) . . . . ?
C72 C73 C74 C77 178.4(4) . . . . ?
C73 C74 C75 C76 -0.1(5) . . . . ?
C77 C74 C75 C76 -178.2(3) . . . . ?
C74 C75 C76 C71 -0.4(6) . . . . ?
C72 C71 C76 C75 0.5(5) . . . . ?
C70 C71 C76 C75 -179.7(3) . . . . ?
C75 C74 C77 C78 -173.3(4) . . . . ?
C73 C74 C77 C78 8.6(6) . . . . ?
C74 C77 C78 C79 -179.2(4) . . . . ?
C77 C78 C79 C80 176.7(5) . . . . ?
C77 C78 C79 C84 -1.1(8) . . . . ?
C84 C79 C80 C81 -0.9(9) . . . . ?
C78 C79 C80 C81 -178.9(6) . . . . ?
C79 C80 C81 C82 0.6(11) . . . . ?
C80 C81 C82 C83 1.1(11) . . . . ?
C80 C81 C82 N2 176.7(7) . . . . ?
C81 C82 C83 C84 -2.4(9) . . . . ?
N2 C82 C83 C84 -177.8(5) . . . . ?
C82 C83 C84 C79 2.0(7) . . . . ?
C80 C79 C84 C83 -0.5(7) . . . . ?
C78 C79 C84 C83 177.4(4) . . . . ?
C39 C40 N1 O1 158.9(7) . . . . ?
C41 C40 N1 O1 -23.2(9) . . . . ?
C39 C40 N1 O2 -25.2(7) . . . . ?
C41 C40 N1 O2 152.8(5) . . . . ?
C81 C82 N2 O3 -156.8(6) . . . . ?
C83 C82 N2 O3 18.9(10) . . . . ?
C81 C82 N2 O4 51.5(9) . . . . ?
C83 C82 N2 O4 -132.8(6) . . . . ?
C81 C82 N2 O4' -20.2(10) . . . . ?
C83 C82 N2 O4' 155.5(7) . . . . ?
O3 N2 O4 O4' 98.9(7) . . . . ?
C82 N2 O4 O4' -110.0(7) . . . . ?
O3 N2 O4' O4 -115.9(6) . . . . ?
C82 N2 O4' O4 103.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_ivan
_database_code_depnum_ccdc_archive 'CCDC 1053198'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H25 N O2'
_chemical_formula_sum            'C34 H25 N O2'
_chemical_formula_weight         479.55

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   'P 21'
_symmetry_space_group_name_HALL  '-P 2yb'

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

_cell_length_a                   10.202(5)
_cell_length_b                   18.970(7)
_cell_length_c                   13.263(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.310(15)
_cell_angle_gamma                90.00
_cell_volume                     2539.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    19417
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9693
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23987
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9887
_reflns_number_gt                6667
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_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)+(0.0694P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.0(16)
_refine_ls_number_reflns         9887
_refine_ls_number_parameters     667
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9071(3) -0.34450(16) 0.2590(2) 0.0379(8) Uani 1 1 d . . .
C2 C 0.9503(3) -0.29641(17) 0.3340(2) 0.0403(8) Uani 1 1 d . . .
H2 H 0.9927 -0.3116 0.3989 0.048 Uiso 1 1 calc R . .
C3 C 0.9307(3) -0.22534(18) 0.3132(2) 0.0395(8) Uani 1 1 d . . .
H3 H 0.9580 -0.1916 0.3650 0.047 Uiso 1 1 calc R . .
C4 C 0.8713(3) -0.20241(16) 0.2173(2) 0.0342(7) Uani 1 1 d . . .
C5 C 0.8299(4) -0.25252(16) 0.1438(2) 0.0401(8) Uani 1 1 d . . .
H5 H 0.7892 -0.2374 0.0785 0.048 Uiso 1 1 calc R . .
C6 C 0.8459(4) -0.32400(17) 0.1626(2) 0.0417(8) Uani 1 1 d . . .
H6 H 0.8163 -0.3579 0.1116 0.050 Uiso 1 1 calc R . .
C7 C 0.8604(3) -0.12537(16) 0.1968(2) 0.0374(7) Uani 1 1 d . . .
H7 H 0.8496 -0.0949 0.2519 0.045 Uiso 1 1 calc R . .
C8 C 0.8649(3) -0.09673(16) 0.1064(2) 0.0350(7) Uani 1 1 d . . .
H8 H 0.8734 -0.1285 0.0523 0.042 Uiso 1 1 calc R . .
C9 C 0.8582(3) -0.02110(15) 0.0800(2) 0.0289(6) Uani 1 1 d . . .
C10 C 0.8316(3) 0.03134(15) 0.1466(2) 0.0295(6) Uani 1 1 d . . .
H10 H 0.8222 0.0195 0.2148 0.035 Uiso 1 1 calc R . .
C11 C 0.8185(3) 0.10097(15) 0.1150(2) 0.0288(6) Uani 1 1 d . . .
H11 H 0.8036 0.1364 0.1627 0.035 Uiso 1 1 calc R . .
C12 C 0.8268(3) 0.12026(15) 0.0143(2) 0.0270(6) Uani 1 1 d . . .
C13 C 0.8616(3) 0.06764(15) -0.0505(2) 0.0308(7) Uani 1 1 d . . .
H13 H 0.8748 0.0795 -0.1179 0.037 Uiso 1 1 calc R . .
C14 C 0.8770(3) -0.00129(15) -0.0182(2) 0.0324(7) Uani 1 1 d . . .
H14 H 0.9009 -0.0361 -0.0637 0.039 Uiso 1 1 calc R . .
C15 C 0.7977(3) 0.19389(14) -0.02235(19) 0.0269(6) Uani 1 1 d . . .
C16 C 0.8631(3) 0.25125(14) 0.04427(19) 0.0273(6) Uani 1 1 d . . .
C17 C 0.9968(3) 0.24617(16) 0.0829(2) 0.0332(7) Uani 1 1 d . . .
H17 H 1.0457 0.2059 0.0676 0.040 Uiso 1 1 calc R . .
C18 C 1.0600(3) 0.29951(17) 0.1438(2) 0.0403(8) Uani 1 1 d . . .
H18 H 1.1520 0.2960 0.1683 0.048 Uiso 1 1 calc R . .
C19 C 0.9897(4) 0.35728(16) 0.1686(2) 0.0389(8) Uani 1 1 d . . .
H19 H 1.0327 0.3931 0.2113 0.047 Uiso 1 1 calc R . .
C20 C 0.8551(4) 0.36334(16) 0.1311(2) 0.0381(8) Uani 1 1 d . . .
H20 H 0.8064 0.4034 0.1473 0.046 Uiso 1 1 calc R . .
C21 C 0.7932(3) 0.31014(16) 0.0699(2) 0.0320(7) Uani 1 1 d . . .
H21 H 0.7014 0.3140 0.0449 0.038 Uiso 1 1 calc R . .
C22 C 0.7164(3) 0.20731(15) -0.1108(2) 0.0294(6) Uani 1 1 d . . .
C23 C 0.6963(3) 0.27877(15) -0.15581(19) 0.0275(6) Uani 1 1 d . . .
C24 C 0.8032(3) 0.32149(15) -0.1689(2) 0.0305(7) Uani 1 1 d . . .
H24 H 0.8909 0.3047 -0.1487 0.037 Uiso 1 1 calc R . .
C25 C 0.7837(3) 0.38852(16) -0.2112(2) 0.0352(7) Uani 1 1 d . . .
H25 H 0.8575 0.4171 -0.2203 0.042 Uiso 1 1 calc R . .
C26 C 0.6571(3) 0.41310(16) -0.2396(2) 0.0382(8) Uani 1 1 d . . .
H26 H 0.6434 0.4592 -0.2672 0.046 Uiso 1 1 calc R . .
C27 C 0.5501(4) 0.37131(17) -0.2281(2) 0.0395(8) Uani 1 1 d . . .
H27 H 0.4629 0.3888 -0.2478 0.047 Uiso 1 1 calc R . .
C28 C 0.5682(3) 0.30413(16) -0.1883(2) 0.0333(7) Uani 1 1 d . . .
H28 H 0.4936 0.2751 -0.1830 0.040 Uiso 1 1 calc R . .
C29 C 0.6391(3) 0.15029(14) -0.1723(2) 0.0293(6) Uani 1 1 d . . .
C30 C 0.6668(4) 0.13552(16) -0.2702(2) 0.0389(8) Uani 1 1 d . . .
H30 H 0.7348 0.1604 -0.2971 0.047 Uiso 1 1 calc R . .
C31 C 0.5935(4) 0.08403(18) -0.3279(2) 0.0484(10) Uani 1 1 d . . .
H31 H 0.6141 0.0727 -0.3936 0.058 Uiso 1 1 calc R . .
C32 C 0.4921(4) 0.04935(18) -0.2918(3) 0.0503(10) Uani 1 1 d . . .
H32 H 0.4425 0.0147 -0.3326 0.060 Uiso 1 1 calc R . .
C33 C 0.4623(4) 0.06485(17) -0.1964(3) 0.0462(9) Uani 1 1 d . . .
H33 H 0.3915 0.0413 -0.1713 0.055 Uiso 1 1 calc R . .
C34 C 0.5366(3) 0.11546(16) -0.1366(2) 0.0371(7) Uani 1 1 d . . .
H34 H 0.5162 0.1260 -0.0706 0.045 Uiso 1 1 calc R . .
C35 C 0.8216(3) -0.36514(16) 0.5658(2) 0.0372(7) Uani 1 1 d . . .
C36 C 0.8930(4) -0.30983(19) 0.6140(2) 0.0456(8) Uani 1 1 d . . .
H36 H 0.9664 -0.3176 0.6656 0.055 Uiso 1 1 calc R . .
C37 C 0.8515(4) -0.24132(19) 0.5830(3) 0.0511(7) Uani 1 1 d U . .
H37 H 0.8980 -0.2017 0.6141 0.061 Uiso 1 1 calc R . .
C38 C 0.7443(4) -0.23080(19) 0.5081(3) 0.0512(6) Uani 1 1 d U . .
C39 C 0.6790(4) -0.2874(2) 0.4623(3) 0.0534(10) Uani 1 1 d . . .
H39 H 0.6067 -0.2803 0.4096 0.064 Uiso 1 1 calc R . .
C40 C 0.7165(4) -0.35431(19) 0.4914(3) 0.0480(9) Uani 1 1 d . . .
H40 H 0.6692 -0.3935 0.4597 0.058 Uiso 1 1 calc R . .
C41 C 0.6901(4) -0.1597(2) 0.4736(3) 0.0531(7) Uani 1 1 d U . .
H41 H 0.6034 -0.1584 0.4362 0.064 Uiso 1 1 calc R . .
C42 C 0.7500(5) -0.1014(2) 0.4902(3) 0.0615(12) Uani 1 1 d . . .
H42 H 0.8352 -0.1029 0.5301 0.074 Uiso 1 1 calc R . .
C43 C 0.7002(4) -0.03074(18) 0.4532(2) 0.0448(9) Uani 1 1 d . . .
C44 C 0.7923(4) 0.02036(19) 0.4420(2) 0.0454(9) Uani 1 1 d . . .
H44 H 0.8837 0.0107 0.4619 0.055 Uiso 1 1 calc R . .
C45 C 0.7536(4) 0.08597(18) 0.4020(2) 0.0399(8) Uani 1 1 d . . .
H45 H 0.8189 0.1207 0.3950 0.048 Uiso 1 1 calc R . .
C46 C 0.6201(3) 0.10156(15) 0.3718(2) 0.0325(7) Uani 1 1 d . . .
C47 C 0.5266(4) 0.05121(16) 0.3871(2) 0.0371(8) Uani 1 1 d . . .
H47 H 0.4350 0.0617 0.3699 0.044 Uiso 1 1 calc R . .
C48 C 0.5650(4) -0.01448(17) 0.4275(2) 0.0452(9) Uani 1 1 d . . .
H48 H 0.4998 -0.0485 0.4377 0.054 Uiso 1 1 calc R . .
C49 C 0.5835(3) 0.17279(15) 0.32893(19) 0.0287(6) Uani 1 1 d . . .
C50 C 0.6594(3) 0.23192(15) 0.3846(2) 0.0309(7) Uani 1 1 d . . .
C51 C 0.6588(3) 0.23838(16) 0.4904(2) 0.0360(7) Uani 1 1 d . . .
H51 H 0.6157 0.2036 0.5253 0.043 Uiso 1 1 calc R . .
C52 C 0.7204(4) 0.29483(17) 0.5440(2) 0.0421(8) Uani 1 1 d . . .
H52 H 0.7172 0.2992 0.6150 0.051 Uiso 1 1 calc R . .
C53 C 0.7861(4) 0.34462(17) 0.4948(2) 0.0434(8) Uani 1 1 d . . .
H53 H 0.8279 0.3834 0.5318 0.052 Uiso 1 1 calc R . .
C54 C 0.7911(4) 0.33819(18) 0.3913(2) 0.0448(9) Uani 1 1 d . . .
H54 H 0.8373 0.3722 0.3573 0.054 Uiso 1 1 calc R . .
C55 C 0.7282(3) 0.28165(17) 0.3374(2) 0.0371(8) Uani 1 1 d . . .
H55 H 0.7328 0.2773 0.2666 0.045 Uiso 1 1 calc R . .
C56 C 0.4889(3) 0.18478(14) 0.2477(2) 0.0290(6) Uani 1 1 d . . .
C57 C 0.4511(3) 0.25755(14) 0.2109(2) 0.0282(6) Uani 1 1 d . . .
C58 C 0.4188(3) 0.30965(16) 0.2764(2) 0.0347(7) Uani 1 1 d . . .
H58 H 0.4176 0.2990 0.3462 0.042 Uiso 1 1 calc R . .
C59 C 0.3883(3) 0.37733(16) 0.2404(3) 0.0405(8) Uani 1 1 d . . .
H59 H 0.3665 0.4125 0.2862 0.049 Uiso 1 1 calc R . .
C60 C 0.3890(4) 0.39411(17) 0.1399(3) 0.0437(9) Uani 1 1 d . . .
H60 H 0.3701 0.4408 0.1164 0.052 Uiso 1 1 calc R . .
C61 C 0.4180(3) 0.34156(18) 0.0727(2) 0.0427(8) Uani 1 1 d . . .
H61 H 0.4172 0.3522 0.0026 0.051 Uiso 1 1 calc R . .
C62 C 0.4480(3) 0.27378(16) 0.1085(2) 0.0357(7) Uani 1 1 d . . .
H62 H 0.4666 0.2381 0.0624 0.043 Uiso 1 1 calc R . .
C63 C 0.4145(3) 0.12712(15) 0.1843(2) 0.0289(6) Uani 1 1 d . . .
C64 C 0.2776(3) 0.12694(16) 0.1706(2) 0.0351(7) Uani 1 1 d . . .
H64 H 0.2320 0.1611 0.2048 0.042 Uiso 1 1 calc R . .
C65 C 0.2052(3) 0.07763(16) 0.1075(2) 0.0381(8) Uani 1 1 d . . .
H65 H 0.1112 0.0772 0.1008 0.046 Uiso 1 1 calc R . .
C66 C 0.2704(3) 0.02962(17) 0.0549(2) 0.0388(8) Uani 1 1 d . . .
H66 H 0.2217 -0.0028 0.0095 0.047 Uiso 1 1 calc R . .
C67 C 0.4059(4) 0.02885(17) 0.0684(2) 0.0416(8) Uani 1 1 d . . .
H67 H 0.4508 -0.0050 0.0332 0.050 Uiso 1 1 calc R . .
C68 C 0.4795(3) 0.07723(16) 0.1334(2) 0.0371(7) Uani 1 1 d . . .
H68 H 0.5735 0.0759 0.1425 0.044 Uiso 1 1 calc R . .
N1 N 0.9241(3) -0.41932(15) 0.2812(2) 0.0482(8) Uani 1 1 d . . .
N2 N 0.8573(3) -0.43686(15) 0.5994(2) 0.0500(8) Uani 1 1 d . . .
O1 O 0.8909(3) -0.46240(13) 0.2134(2) 0.0632(8) Uani 1 1 d . . .
O2 O 0.9713(4) -0.43698(15) 0.3678(2) 0.0930(13) Uani 1 1 d . . .
O3 O 0.7907(4) -0.48499(15) 0.5585(3) 0.0861(11) Uani 1 1 d . . .
O4 O 0.9499(3) -0.44583(16) 0.6669(2) 0.0729(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(4) . ?
C1 C6 1.395(4) . ?
C1 N1 1.455(4) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 C7 1.488(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.323(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.476(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 C14 1.395(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(4) . ?
C12 C15 1.494(4) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C22 1.359(4) . ?
C15 C16 1.497(4) . ?
C16 C17 1.389(4) . ?
C16 C21 1.393(4) . ?
C17 C18 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.484(4) . ?
C22 C29 1.507(4) . ?
C23 C24 1.390(4) . ?
C23 C28 1.401(4) . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.378(4) . ?
C29 C30 1.396(4) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.364(4) . ?
C35 C36 1.380(4) . ?
C35 N2 1.461(4) . ?
C36 C37 1.410(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.359(5) . ?
C38 C41 1.503(5) . ?
C39 C40 1.366(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.267(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.491(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(5) . ?
C43 C48 1.406(5) . ?
C44 C45 1.388(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(4) . ?
C46 C49 1.492(4) . ?
C47 C48 1.390(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C56 1.357(4) . ?
C49 C50 1.496(4) . ?
C50 C55 1.379(4) . ?
C50 C51 1.409(4) . ?
C51 C52 1.385(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.393(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.496(4) . ?
C56 C63 1.515(4) . ?
C57 C62 1.388(4) . ?
C57 C58 1.387(4) . ?
C58 C59 1.389(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.371(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.397(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.383(4) . ?
C63 C68 1.386(4) . ?
C64 C65 1.394(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.375(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.368(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.400(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
N1 O1 1.226(4) . ?
N1 O2 1.227(3) . ?
N2 O4 1.217(4) . ?
N2 O3 1.217(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 122.2(3) . . ?
C2 C1 N1 119.0(3) . . ?
C6 C1 N1 118.8(3) . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C7 122.6(3) . . ?
C3 C4 C7 118.9(3) . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 H6 121.2 . . ?
C1 C6 H6 121.2 . . ?
C8 C7 C4 123.9(3) . . ?
C8 C7 H7 118.1 . . ?
C4 C7 H7 118.1 . . ?
C7 C8 C9 127.4(3) . . ?
C7 C8 H8 116.3 . . ?
C9 C8 H8 116.3 . . ?
C10 C9 C14 118.0(3) . . ?
C10 C9 C8 123.6(3) . . ?
C14 C9 C8 118.4(3) . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 C15 121.6(2) . . ?
C11 C12 C15 121.2(2) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C22 C15 C12 121.6(2) . . ?
C22 C15 C16 122.5(2) . . ?
C12 C15 C16 115.9(2) . . ?
C17 C16 C21 118.4(3) . . ?
C17 C16 C15 119.8(3) . . ?
C21 C16 C15 121.8(3) . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C16 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C15 C22 C23 123.4(2) . . ?
C15 C22 C29 122.6(2) . . ?
C23 C22 C29 114.0(2) . . ?
C24 C23 C28 118.4(3) . . ?
C24 C23 C22 121.2(3) . . ?
C28 C23 C22 120.4(3) . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C34 C29 C30 119.3(3) . . ?
C34 C29 C22 121.5(3) . . ?
C30 C29 C22 119.2(3) . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 120.7(3) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C40 C35 C36 121.9(3) . . ?
C40 C35 N2 119.7(3) . . ?
C36 C35 N2 118.4(3) . . ?
C35 C36 C37 116.7(3) . . ?
C35 C36 H36 121.6 . . ?
C37 C36 H36 121.6 . . ?
C38 C37 C36 121.1(3) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 C41 116.0(3) . . ?
C37 C38 C41 124.5(3) . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C35 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C42 C41 C38 125.7(4) . . ?
C42 C41 H41 117.2 . . ?
C38 C41 H41 117.2 . . ?
C41 C42 C43 126.5(4) . . ?
C41 C42 H42 116.8 . . ?
C43 C42 H42 116.8 . . ?
C44 C43 C48 118.8(3) . . ?
C44 C43 C42 117.7(4) . . ?
C48 C43 C42 123.6(4) . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 118.5(3) . . ?
C47 C46 C49 122.7(3) . . ?
C45 C46 C49 118.8(3) . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C43 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C56 C49 C46 124.3(3) . . ?
C56 C49 C50 121.6(3) . . ?
C46 C49 C50 114.1(2) . . ?
C55 C50 C51 117.9(3) . . ?
C55 C50 C49 123.4(2) . . ?
C51 C50 C49 118.7(3) . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C50 C55 C54 121.4(3) . . ?
C50 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C49 C56 C57 122.3(2) . . ?
C49 C56 C63 124.1(2) . . ?
C57 C56 C63 113.6(2) . . ?
C62 C57 C58 118.7(3) . . ?
C62 C57 C56 119.5(3) . . ?
C58 C57 C56 121.7(3) . . ?
C57 C58 C59 120.3(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 121.0(3) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C61 119.1(3) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C62 C61 C60 119.9(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C57 C62 C61 120.8(3) . . ?
C57 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C68 118.6(3) . . ?
C64 C63 C56 119.4(3) . . ?
C68 C63 C56 121.8(3) . . ?
C63 C64 C65 121.2(3) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
C66 C65 C64 119.7(3) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C67 C66 C65 119.6(3) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 121.0(3) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 H67 119.5 . . ?
C63 C68 C67 119.7(3) . . ?
C63 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
O1 N1 O2 122.3(3) . . ?
O1 N1 C1 119.3(3) . . ?
O2 N1 C1 118.3(3) . . ?
O4 N2 O3 123.1(3) . . ?
O4 N2 C35 119.2(3) . . ?
O3 N2 C35 117.7(3) . . ?

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
C6 C1 C2 C3 0.9(5) . . . . ?
N1 C1 C2 C3 -178.4(3) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C2 C3 C4 C7 -176.1(3) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C7 C4 C5 C6 177.1(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
N1 C1 C6 C5 179.5(3) . . . . ?
C5 C4 C7 C8 -29.3(5) . . . . ?
C3 C4 C7 C8 148.0(3) . . . . ?
C4 C7 C8 C9 -178.4(3) . . . . ?
C7 C8 C9 C10 -7.2(5) . . . . ?
C7 C8 C9 C14 174.1(3) . . . . ?
C14 C9 C10 C11 2.7(4) . . . . ?
C8 C9 C10 C11 -175.9(3) . . . . ?
C9 C10 C11 C12 2.4(4) . . . . ?
C10 C11 C12 C13 -6.1(4) . . . . ?
C10 C11 C12 C15 173.1(3) . . . . ?
C11 C12 C13 C14 4.8(4) . . . . ?
C15 C12 C13 C14 -174.4(3) . . . . ?
C12 C13 C14 C9 0.2(5) . . . . ?
C10 C9 C14 C13 -4.0(4) . . . . ?
C8 C9 C14 C13 174.7(3) . . . . ?
C13 C12 C15 C22 47.1(4) . . . . ?
C11 C12 C15 C22 -132.1(3) . . . . ?
C13 C12 C15 C16 -133.0(3) . . . . ?
C11 C12 C15 C16 47.8(4) . . . . ?
C22 C15 C16 C17 -134.0(3) . . . . ?
C12 C15 C16 C17 46.2(4) . . . . ?
C22 C15 C16 C21 46.6(4) . . . . ?
C12 C15 C16 C21 -133.3(3) . . . . ?
C21 C16 C17 C18 -1.5(4) . . . . ?
C15 C16 C17 C18 179.0(3) . . . . ?
C16 C17 C18 C19 1.6(5) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C19 C20 C21 C16 -0.7(4) . . . . ?
C17 C16 C21 C20 1.0(4) . . . . ?
C15 C16 C21 C20 -179.5(3) . . . . ?
C12 C15 C22 C23 -173.1(3) . . . . ?
C16 C15 C22 C23 7.1(5) . . . . ?
C12 C15 C22 C29 6.5(5) . . . . ?
C16 C15 C22 C29 -173.4(3) . . . . ?
C15 C22 C23 C24 49.9(4) . . . . ?
C29 C22 C23 C24 -129.7(3) . . . . ?
C15 C22 C23 C28 -131.5(3) . . . . ?
C29 C22 C23 C28 48.9(4) . . . . ?
C28 C23 C24 C25 1.4(4) . . . . ?
C22 C23 C24 C25 -180.0(2) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C27 C28 C23 2.2(4) . . . . ?
C24 C23 C28 C27 -2.8(4) . . . . ?
C22 C23 C28 C27 178.6(3) . . . . ?
C15 C22 C29 C34 68.0(4) . . . . ?
C23 C22 C29 C34 -112.4(3) . . . . ?
C15 C22 C29 C30 -116.0(3) . . . . ?
C23 C22 C29 C30 63.6(4) . . . . ?
C34 C29 C30 C31 -2.5(5) . . . . ?
C22 C29 C30 C31 -178.6(3) . . . . ?
C29 C30 C31 C32 2.2(5) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C30 C29 C34 C33 1.2(4) . . . . ?
C22 C29 C34 C33 177.3(3) . . . . ?
C32 C33 C34 C29 0.3(5) . . . . ?
C40 C35 C36 C37 0.3(5) . . . . ?
N2 C35 C36 C37 -176.9(3) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C36 C37 C38 C39 -1.1(6) . . . . ?
C36 C37 C38 C41 177.3(3) . . . . ?
C37 C38 C39 C40 1.6(6) . . . . ?
C41 C38 C39 C40 -177.0(4) . . . . ?
C38 C39 C40 C35 -1.1(6) . . . . ?
C36 C35 C40 C39 0.1(6) . . . . ?
N2 C35 C40 C39 177.4(3) . . . . ?
C39 C38 C41 C42 -164.6(4) . . . . ?
C37 C38 C41 C42 16.9(6) . . . . ?
C38 C41 C42 C43 177.4(3) . . . . ?
C41 C42 C43 C44 -154.3(4) . . . . ?
C41 C42 C43 C48 24.2(6) . . . . ?
C48 C43 C44 C45 -2.7(5) . . . . ?
C42 C43 C44 C45 175.9(3) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C47 3.0(4) . . . . ?
C44 C45 C46 C49 -179.8(3) . . . . ?
C45 C46 C47 C48 -2.8(4) . . . . ?
C49 C46 C47 C48 -179.9(3) . . . . ?
C46 C47 C48 C43 -0.1(4) . . . . ?
C44 C43 C48 C47 2.9(4) . . . . ?
C42 C43 C48 C47 -175.7(3) . . . . ?
C47 C46 C49 C56 -44.2(4) . . . . ?
C45 C46 C49 C56 138.8(3) . . . . ?
C47 C46 C49 C50 134.9(3) . . . . ?
C45 C46 C49 C50 -42.2(4) . . . . ?
C56 C49 C50 C55 -54.5(5) . . . . ?
C46 C49 C50 C55 126.4(3) . . . . ?
C56 C49 C50 C51 124.1(3) . . . . ?
C46 C49 C50 C51 -55.0(4) . . . . ?
C55 C50 C51 C52 3.0(5) . . . . ?
C49 C50 C51 C52 -175.8(3) . . . . ?
C50 C51 C52 C53 -1.6(5) . . . . ?
C51 C52 C53 C54 -0.2(5) . . . . ?
C52 C53 C54 C55 0.7(5) . . . . ?
C51 C50 C55 C54 -2.5(5) . . . . ?
C49 C50 C55 C54 176.2(3) . . . . ?
C53 C54 C55 C50 0.7(5) . . . . ?
C46 C49 C56 C57 176.8(3) . . . . ?
C50 C49 C56 C57 -2.2(5) . . . . ?
C46 C49 C56 C63 -4.8(5) . . . . ?
C50 C49 C56 C63 176.2(3) . . . . ?
C49 C56 C57 C62 129.1(3) . . . . ?
C63 C56 C57 C62 -49.4(4) . . . . ?
C49 C56 C57 C58 -51.0(5) . . . . ?
C63 C56 C57 C58 130.5(3) . . . . ?
C62 C57 C58 C59 -2.1(5) . . . . ?
C56 C57 C58 C59 177.9(3) . . . . ?
C57 C58 C59 C60 0.2(5) . . . . ?
C58 C59 C60 C61 1.5(5) . . . . ?
C59 C60 C61 C62 -1.2(5) . . . . ?
C58 C57 C62 C61 2.4(5) . . . . ?
C56 C57 C62 C61 -177.6(3) . . . . ?
C60 C61 C62 C57 -0.8(5) . . . . ?
C49 C56 C63 C64 125.4(3) . . . . ?
C57 C56 C63 C64 -56.1(4) . . . . ?
C49 C56 C63 C68 -59.4(4) . . . . ?
C57 C56 C63 C68 119.1(3) . . . . ?
C68 C63 C64 C65 0.4(4) . . . . ?
C56 C63 C64 C65 175.8(3) . . . . ?
C63 C64 C65 C66 -2.3(4) . . . . ?
C64 C65 C66 C67 2.7(5) . . . . ?
C65 C66 C67 C68 -1.4(5) . . . . ?
C64 C63 C68 C67 1.0(4) . . . . ?
C56 C63 C68 C67 -174.3(3) . . . . ?
C66 C67 C68 C63 -0.5(5) . . . . ?
C2 C1 N1 O1 -177.0(3) . . . . ?
C6 C1 N1 O1 3.7(5) . . . . ?
C2 C1 N1 O2 3.3(5) . . . . ?
C6 C1 N1 O2 -176.0(4) . . . . ?
C40 C35 N2 O4 -178.8(4) . . . . ?
C36 C35 N2 O4 -1.5(5) . . . . ?
C40 C35 N2 O3 0.2(5) . . . . ?
C36 C35 N2 O3 177.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.046
