# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_131221g
_database_code_depnum_ccdc_archive 'CCDC 1025175'
_audit_update_record             
;
2014-09-19 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H31 N5 O2'
_chemical_formula_weight         493.60

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.0519(8)
_cell_length_b                   13.5682(9)
_cell_length_c                   19.4863(16)
_cell_angle_alpha                107.546(2)
_cell_angle_beta                 96.1810(10)
_cell_angle_gamma                109.124(2)
_cell_volume                     2562.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2355
_cell_measurement_theta_min      2.892
_cell_measurement_theta_max      22.011

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12951
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8849
_reflns_number_gt                4256
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0451P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8849
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3461(2) 0.67232(18) 0.48026(12) 0.0395(6) Uani 1 1 d . . .
N2 N 0.3956(2) 0.86489(18) 0.50306(12) 0.0380(6) Uani 1 1 d . . .
N3 N 0.4804(2) 0.75994(18) 0.41043(12) 0.0407(6) Uani 1 1 d . . .
N4 N 0.0379(3) 0.4224(2) 0.54834(17) 0.0817(10) Uani 1 1 d . . .
N5 N 0.3317(3) 0.9878(2) 0.66510(14) 0.0592(8) Uani 1 1 d . . .
N6 N 0.2903(2) 0.26955(19) 0.99957(12) 0.0466(6) Uani 1 1 d . . .
N7 N 0.0786(2) 0.13369(19) 0.93293(13) 0.0483(7) Uani 1 1 d . . .
N8 N 0.1002(2) 0.3163(2) 1.01531(14) 0.0562(7) Uani 1 1 d . . .
N9 N 0.6624(3) 0.2178(3) 1.06961(18) 0.0976(12) Uani 1 1 d . . .
N10 N 0.1052(3) -0.0803(2) 0.79929(15) 0.0651(8) Uani 1 1 d . . .
O1 O 0.3035(2) 0.49205(18) 0.46471(13) 0.0780(8) Uani 1 1 d . . .
O2 O 0.6037(3) 0.6082(2) 0.69213(14) 0.0887(8) Uani 1 1 d . . .
O3 O 0.4953(2) 0.39593(19) 1.05845(12) 0.0743(7) Uani 1 1 d . . .
O4 O 0.6057(2) 0.39475(19) 0.82845(13) 0.0741(7) Uani 1 1 d . . .
C1 C 0.3035(3) 0.5811(2) 0.50130(17) 0.0483(8) Uani 1 1 d . . .
C2 C 0.2528(3) 0.5954(2) 0.57280(16) 0.0454(8) Uani 1 1 d . . .
C3 C 0.3571(3) 0.5995(2) 0.63458(17) 0.0541(9) Uani 1 1 d . . .
H3 H 0.3767 0.5319 0.6180 0.065 Uiso 1 1 calc R . .
C4 C 0.3051(4) 0.6069(3) 0.70605(18) 0.0729(11) Uani 1 1 d . . .
H4A H 0.2271 0.5407 0.6963 0.088 Uiso 1 1 calc R . .
H4B H 0.3713 0.6096 0.7443 0.088 Uiso 1 1 calc R . .
C5 C 0.2719(4) 0.7101(3) 0.73292(19) 0.0738(11) Uani 1 1 d . . .
H5A H 0.2313 0.7088 0.7746 0.089 Uiso 1 1 calc R . .
H5B H 0.3523 0.7763 0.7498 0.089 Uiso 1 1 calc R . .
C6 C 0.1793(3) 0.7162(3) 0.67255(18) 0.0641(10) Uani 1 1 d . . .
H6A H 0.1703 0.7879 0.6900 0.077 Uiso 1 1 calc R . .
H6B H 0.0932 0.6584 0.6631 0.077 Uiso 1 1 calc R . .
C7 C 0.2243(3) 0.7024(2) 0.60039(16) 0.0454(8) Uani 1 1 d . . .
H7 H 0.1536 0.6973 0.5629 0.054 Uiso 1 1 calc R . .
C8 C 0.3528(3) 0.7964(2) 0.60264(15) 0.0363(7) Uani 1 1 d . . .
C9 C 0.3641(2) 0.7815(2) 0.52344(15) 0.0362(7) Uani 1 1 d . . .
C10 C 0.4261(3) 0.8475(2) 0.42969(15) 0.0426(8) Uani 1 1 d . . .
H10 H 0.4940 0.9173 0.4323 0.051 Uiso 1 1 calc R . .
C11 C 0.3819(3) 0.6558(2) 0.40612(15) 0.0438(8) Uani 1 1 d . . .
H11 H 0.4187 0.5977 0.3954 0.053 Uiso 1 1 calc R . .
C12 C 0.2600(3) 0.6198(2) 0.34586(16) 0.0564(9) Uani 1 1 d . . .
H12A H 0.2831 0.6039 0.2982 0.068 Uiso 1 1 calc R . .
H12B H 0.1947 0.5515 0.3458 0.068 Uiso 1 1 calc R . .
C13 C 0.2012(3) 0.7079(3) 0.35624(17) 0.0606(9) Uani 1 1 d . . .
H13A H 0.1596 0.7120 0.3978 0.073 Uiso 1 1 calc R . .
H13B H 0.1344 0.6878 0.3124 0.073 Uiso 1 1 calc R . .
C14 C 0.3076(3) 0.8211(2) 0.37014(16) 0.0553(9) Uani 1 1 d . . .
H14A H 0.3352 0.8216 0.3246 0.066 Uiso 1 1 calc R . .
H14B H 0.2718 0.8786 0.3851 0.066 Uiso 1 1 calc R . .
C15 C 0.4808(3) 0.7007(2) 0.65100(15) 0.0454(8) Uani 1 1 d . . .
C16 C 0.6053(4) 0.6930(3) 0.68204(17) 0.0612(10) Uani 1 1 d . . .
C17 C 0.7295(3) 0.7921(3) 0.69788(19) 0.0709(10) Uani 1 1 d . . .
H17A H 0.7645 0.7846 0.6538 0.085 Uiso 1 1 calc R . .
H17B H 0.7941 0.7938 0.7366 0.085 Uiso 1 1 calc R . .
C18 C 0.7083(3) 0.9009(3) 0.72179(18) 0.0620(9) Uani 1 1 d . . .
H18 H 0.6745 0.9069 0.7667 0.074 Uiso 1 1 calc R . .
C19 C 0.6036(3) 0.8970(2) 0.66323(16) 0.0498(8) Uani 1 1 d . . .
H19A H 0.5823 0.9627 0.6815 0.060 Uiso 1 1 calc R . .
H19B H 0.6379 0.8989 0.6197 0.060 Uiso 1 1 calc R . .
C20 C 0.4800(3) 0.7938(2) 0.64195(14) 0.0403(7) Uani 1 1 d . . .
C21 C 0.8346(3) 1.0040(3) 0.7405(2) 0.0861(12) Uani 1 1 d . . .
H21A H 0.8974 1.0062 0.7796 0.129 Uiso 1 1 calc R . .
H21B H 0.8151 1.0702 0.7562 0.129 Uiso 1 1 calc R . .
H21C H 0.8706 1.0004 0.6975 0.129 Uiso 1 1 calc R . .
C22 C 0.6094(3) 0.7894(2) 0.45341(15) 0.0402(7) Uani 1 1 d . . .
C23 C 0.6482(3) 0.7141(2) 0.47564(17) 0.0509(8) Uani 1 1 d . . .
H23 H 0.5875 0.6420 0.4645 0.061 Uiso 1 1 calc R . .
C24 C 0.7750(3) 0.7442(3) 0.51397(18) 0.0565(9) Uani 1 1 d . . .
H24 H 0.7979 0.6909 0.5268 0.068 Uiso 1 1 calc R . .
C25 C 0.8682(3) 0.8496(3) 0.53382(17) 0.0518(8) Uani 1 1 d . . .
C26 C 0.8300(3) 0.9257(3) 0.51338(18) 0.0555(9) Uani 1 1 d . . .
H26 H 0.8902 0.9986 0.5269 0.067 Uiso 1 1 calc R . .
C27 C 0.7046(3) 0.8964(2) 0.47343(17) 0.0497(8) Uani 1 1 d . . .
H27 H 0.6832 0.9495 0.4595 0.060 Uiso 1 1 calc R . .
C28 C 1.0052(3) 0.8803(3) 0.5773(2) 0.0791(12) Uani 1 1 d . . .
H28A H 1.0511 0.9599 0.5949 0.119 Uiso 1 1 calc R . .
H28B H 1.0518 0.8448 0.5460 0.119 Uiso 1 1 calc R . .
H28C H 0.9998 0.8557 0.6186 0.119 Uiso 1 1 calc R . .
C29 C 0.1313(3) 0.4968(3) 0.55758(18) 0.0584(9) Uani 1 1 d . . .
C30 C 0.3421(3) 0.9053(3) 0.63709(16) 0.0415(8) Uani 1 1 d . . .
C31 C 0.4249(3) 0.3048(3) 1.01306(16) 0.0508(9) Uani 1 1 d . . .
C32 C 0.4843(3) 0.2227(2) 0.97270(16) 0.0455(8) Uani 1 1 d . . .
C33 C 0.5487(3) 0.2618(2) 0.91402(16) 0.0475(8) Uani 1 1 d . . .
H33 H 0.6148 0.3379 0.9383 0.057 Uiso 1 1 calc R . .
C34 C 0.6162(3) 0.1845(3) 0.87620(18) 0.0654(10) Uani 1 1 d . . .
H34A H 0.6563 0.2104 0.8397 0.079 Uiso 1 1 calc R . .
H34B H 0.6854 0.1872 0.9128 0.079 Uiso 1 1 calc R . .
C35 C 0.5182(3) 0.0651(3) 0.83882(19) 0.0696(10) Uani 1 1 d . . .
H35A H 0.4575 0.0605 0.7970 0.083 Uiso 1 1 calc R . .
H35B H 0.5647 0.0169 0.8202 0.083 Uiso 1 1 calc R . .
C36 C 0.4411(3) 0.0242(3) 0.89120(19) 0.0666(10) Uani 1 1 d . . .
H36A H 0.4991 0.0132 0.9268 0.080 Uiso 1 1 calc R . .
H36B H 0.3712 -0.0477 0.8632 0.080 Uiso 1 1 calc R . .
C37 C 0.3814(3) 0.1034(2) 0.93267(16) 0.0484(8) Uani 1 1 d . . .
H37 H 0.3458 0.0761 0.9703 0.058 Uiso 1 1 calc R . .
C38 C 0.2702(3) 0.1181(2) 0.88647(15) 0.0401(7) Uani 1 1 d . . .
C39 C 0.2028(3) 0.1735(2) 0.94183(15) 0.0429(8) Uani 1 1 d . . .
C40 C 0.0210(3) 0.1960(3) 0.98649(18) 0.0566(9) Uani 1 1 d . . .
H40 H -0.0663 0.1846 0.9606 0.068 Uiso 1 1 calc R . .
C41 C 0.2301(3) 0.3363(3) 1.05216(17) 0.0576(9) Uani 1 1 d . . .
H41 H 0.2846 0.4161 1.0681 0.069 Uiso 1 1 calc R . .
C42 C 0.2259(4) 0.3011(3) 1.11915(18) 0.0767(11) Uani 1 1 d . . .
H42A H 0.1945 0.3477 1.1551 0.092 Uiso 1 1 calc R . .
H42B H 0.3141 0.3121 1.1420 0.092 Uiso 1 1 calc R . .
C43 C 0.1363(4) 0.1792(3) 1.09779(19) 0.0825(12) Uani 1 1 d . . .
H43A H 0.1231 0.1628 1.1422 0.099 Uiso 1 1 calc R . .
H43B H 0.1781 0.1318 1.0711 0.099 Uiso 1 1 calc R . .
C44 C 0.0038(3) 0.1533(3) 1.0497(2) 0.0755(11) Uani 1 1 d . . .
H44A H -0.0454 0.0732 1.0300 0.091 Uiso 1 1 calc R . .
H44B H -0.0462 0.1879 1.0797 0.091 Uiso 1 1 calc R . .
C45 C 0.4442(3) 0.2624(2) 0.85795(16) 0.0437(8) Uani 1 1 d . . .
C46 C 0.4892(3) 0.3406(3) 0.81817(17) 0.0537(9) Uani 1 1 d . . .
C47 C 0.3851(3) 0.3519(3) 0.76934(19) 0.0675(10) Uani 1 1 d . . .
H47A H 0.3578 0.4090 0.7987 0.081 Uiso 1 1 calc R . .
H47B H 0.4224 0.3772 0.7319 0.081 Uiso 1 1 calc R . .
C48 C 0.2670(3) 0.2470(3) 0.73192(18) 0.0608(9) Uani 1 1 d . . .
H48 H 0.2958 0.1943 0.6980 0.073 Uiso 1 1 calc R . .
C49 C 0.2135(3) 0.1938(3) 0.78588(16) 0.0517(8) Uani 1 1 d . . .
H49A H 0.1631 0.2333 0.8115 0.062 Uiso 1 1 calc R . .
H49B H 0.1540 0.1172 0.7584 0.062 Uiso 1 1 calc R . .
C50 C 0.3173(3) 0.1942(2) 0.84179(15) 0.0407(7) Uani 1 1 d . . .
C51 C 0.1595(3) 0.2623(3) 0.68478(18) 0.0765(11) Uani 1 1 d . . .
H51A H 0.1283 0.3138 0.7160 0.115 Uiso 1 1 calc R . .
H51B H 0.0879 0.1916 0.6600 0.115 Uiso 1 1 calc R . .
H51C H 0.1947 0.2912 0.6488 0.115 Uiso 1 1 calc R . .
C52 C 0.0880(3) 0.3718(2) 0.96523(18) 0.0518(8) Uani 1 1 d . . .
C53 C 0.1928(3) 0.4337(3) 0.94295(18) 0.0582(9) Uani 1 1 d . . .
H53 H 0.2773 0.4386 0.9598 0.070 Uiso 1 1 calc R . .
C54 C 0.1724(3) 0.4883(3) 0.89584(19) 0.0609(9) Uani 1 1 d . . .
H54 H 0.2443 0.5303 0.8823 0.073 Uiso 1 1 calc R . .
C55 C 0.0484(3) 0.4824(3) 0.86824(19) 0.0592(9) Uani 1 1 d . . .
C56 C -0.0549(3) 0.4202(3) 0.8906(2) 0.0677(10) Uani 1 1 d . . .
H56 H -0.1396 0.4139 0.8729 0.081 Uiso 1 1 calc R . .
C57 C -0.0358(3) 0.3674(3) 0.9384(2) 0.0657(10) Uani 1 1 d . . .
H57 H -0.1077 0.3276 0.9531 0.079 Uiso 1 1 calc R . .
C58 C 0.0280(3) 0.5442(3) 0.8184(2) 0.0791(11) Uani 1 1 d . . .
H58A H -0.0640 0.5296 0.8048 0.119 Uiso 1 1 calc R . .
H58B H 0.0591 0.5195 0.7747 0.119 Uiso 1 1 calc R . .
H58C H 0.0759 0.6229 0.8439 0.119 Uiso 1 1 calc R . .
C59 C 0.5851(3) 0.2226(3) 1.02850(19) 0.0636(10) Uani 1 1 d . . .
C60 C 0.1747(3) 0.0070(3) 0.83728(16) 0.0457(8) 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
N1 C1 1.373(3) . ?
N1 C9 1.400(3) . ?
N1 C11 1.510(3) . ?
N2 C9 1.266(3) . ?
N2 C10 1.472(3) . ?
N3 C22 1.436(3) . ?
N3 C11 1.446(3) . ?
N3 C10 1.470(3) . ?
N4 C29 1.134(3) . ?
N5 C30 1.138(3) . ?
N6 C31 1.372(3) . ?
N6 C39 1.398(3) . ?
N6 C41 1.515(4) . ?
N7 C39 1.270(3) . ?
N7 C40 1.474(4) . ?
N8 C52 1.422(4) . ?
N8 C41 1.433(4) . ?
N8 C40 1.466(3) . ?
N9 C59 1.139(4) . ?
N10 C60 1.138(3) . ?
O1 C1 1.204(3) . ?
O2 C16 1.219(3) . ?
O3 C31 1.216(3) . ?
O4 C46 1.214(3) . ?
C1 C2 1.539(4) . ?
C2 C29 1.476(4) . ?
C2 C7 1.537(4) . ?
C2 C3 1.549(4) . ?
C3 C15 1.507(4) . ?
C3 C4 1.551(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.518(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.515(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.521(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.553(3) . ?
C7 H7 0.9800 . ?
C8 C30 1.477(4) . ?
C8 C9 1.519(4) . ?
C8 C20 1.543(4) . ?
C10 C14 1.518(3) . ?
C10 H10 0.9800 . ?
C11 C12 1.521(4) . ?
C11 H11 0.9800 . ?
C12 C13 1.512(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.521(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.330(3) . ?
C15 C16 1.491(4) . ?
C16 C17 1.495(4) . ?
C17 C18 1.512(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.511(4) . ?
C18 C21 1.531(4) . ?
C18 H18 0.9800 . ?
C19 C20 1.508(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.389(3) . ?
C22 C27 1.391(3) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(4) . ?
C25 C28 1.510(4) . ?
C26 C27 1.380(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 C32 1.533(4) . ?
C32 C59 1.471(4) . ?
C32 C37 1.537(4) . ?
C32 C33 1.546(4) . ?
C33 C45 1.506(4) . ?
C33 C34 1.539(4) . ?
C33 H33 0.9800 . ?
C34 C35 1.515(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.515(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.517(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.546(4) . ?
C37 H37 0.9800 . ?
C38 C60 1.474(4) . ?
C38 C39 1.528(4) . ?
C38 C50 1.544(4) . ?
C40 C44 1.517(4) . ?
C40 H40 0.9800 . ?
C41 C42 1.520(4) . ?
C41 H41 0.9800 . ?
C42 C43 1.521(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.522(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C50 1.342(3) . ?
C45 C46 1.486(4) . ?
C46 C47 1.491(4) . ?
C47 C48 1.488(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.513(4) . ?
C48 C51 1.530(4) . ?
C48 H48 0.9800 . ?
C49 C50 1.492(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C57 1.386(4) . ?
C52 C53 1.388(4) . ?
C53 C54 1.384(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.384(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.380(4) . ?
C55 C58 1.505(4) . ?
C56 C57 1.372(4) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 125.2(2) . . ?
C1 N1 C11 118.1(2) . . ?
C9 N1 C11 116.7(2) . . ?
C9 N2 C10 117.1(2) . . ?
C22 N3 C11 115.9(2) . . ?
C22 N3 C10 115.0(2) . . ?
C11 N3 C10 108.7(2) . . ?
C31 N6 C39 124.9(3) . . ?
C31 N6 C41 118.4(2) . . ?
C39 N6 C41 116.7(2) . . ?
C39 N7 C40 117.4(3) . . ?
C52 N8 C41 118.0(2) . . ?
C52 N8 C40 114.7(2) . . ?
C41 N8 C40 109.6(3) . . ?
O1 C1 N1 121.5(3) . . ?
O1 C1 C2 120.6(3) . . ?
N1 C1 C2 117.9(3) . . ?
C29 C2 C7 109.7(3) . . ?
C29 C2 C1 107.5(2) . . ?
C7 C2 C1 113.2(2) . . ?
C29 C2 C3 109.1(2) . . ?
C7 C2 C3 108.1(2) . . ?
C1 C2 C3 109.3(3) . . ?
C15 C3 C2 109.3(2) . . ?
C15 C3 C4 109.0(3) . . ?
C2 C3 C4 110.3(3) . . ?
C15 C3 H3 109.4 . . ?
C2 C3 H3 109.4 . . ?
C4 C3 H3 109.4 . . ?
C5 C4 C3 110.9(2) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 111.7(3) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C7 113.8(3) . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C2 111.9(2) . . ?
C6 C7 C8 116.2(2) . . ?
C2 C7 C8 104.0(2) . . ?
C6 C7 H7 108.2 . . ?
C2 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C30 C8 C9 108.7(2) . . ?
C30 C8 C20 110.9(2) . . ?
C9 C8 C20 106.2(2) . . ?
C30 C8 C7 108.5(2) . . ?
C9 C8 C7 107.9(2) . . ?
C20 C8 C7 114.6(2) . . ?
N2 C9 N1 125.8(3) . . ?
N2 C9 C8 120.3(3) . . ?
N1 C9 C8 113.8(2) . . ?
N3 C10 N2 110.7(2) . . ?
N3 C10 C14 111.0(2) . . ?
N2 C10 C14 112.2(2) . . ?
N3 C10 H10 107.6 . . ?
N2 C10 H10 107.6 . . ?
C14 C10 H10 107.6 . . ?
N3 C11 N1 108.0(2) . . ?
N3 C11 C12 111.2(2) . . ?
N1 C11 C12 110.0(2) . . ?
N3 C11 H11 109.2 . . ?
N1 C11 H11 109.2 . . ?
C12 C11 H11 109.2 . . ?
C13 C12 C11 112.4(2) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 110.2(3) . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C10 C14 C13 111.8(2) . . ?
C10 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C10 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C20 C15 C16 121.3(3) . . ?
C20 C15 C3 122.6(3) . . ?
C16 C15 C3 115.9(3) . . ?
O2 C16 C15 120.4(3) . . ?
O2 C16 C17 122.8(3) . . ?
C15 C16 C17 116.8(3) . . ?
C16 C17 C18 112.3(3) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 109.5(3) . . ?
C19 C18 C21 111.5(3) . . ?
C17 C18 C21 113.4(3) . . ?
C19 C18 H18 107.4 . . ?
C17 C18 H18 107.4 . . ?
C21 C18 H18 107.4 . . ?
C20 C19 C18 112.3(2) . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C15 C20 C19 122.1(3) . . ?
C15 C20 C8 120.5(3) . . ?
C19 C20 C8 117.2(2) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 116.2(3) . . ?
C23 C22 N3 123.0(3) . . ?
C27 C22 N3 120.8(2) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 116.8(3) . . ?
C24 C25 C28 121.0(3) . . ?
C26 C25 C28 122.3(3) . . ?
C25 C26 C27 121.7(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 121.7(3) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C2 177.7(4) . . ?
N5 C30 C8 177.8(3) . . ?
O3 C31 N6 121.3(3) . . ?
O3 C31 C32 120.6(3) . . ?
N6 C31 C32 117.9(3) . . ?
C59 C32 C31 107.2(3) . . ?
C59 C32 C37 109.8(2) . . ?
C31 C32 C37 112.9(3) . . ?
C59 C32 C33 109.7(3) . . ?
C31 C32 C33 109.8(2) . . ?
C37 C32 C33 107.5(2) . . ?
C45 C33 C34 110.5(3) . . ?
C45 C33 C32 108.8(2) . . ?
C34 C33 C32 110.6(2) . . ?
C45 C33 H33 109.0 . . ?
C34 C33 H33 109.0 . . ?
C32 C33 H33 109.0 . . ?
C35 C34 C33 110.9(3) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 112.0(3) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C37 113.6(3) . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C32 112.1(3) . . ?
C36 C37 C38 116.9(3) . . ?
C32 C37 C38 104.5(2) . . ?
C36 C37 H37 107.7 . . ?
C32 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C60 C38 C39 109.0(2) . . ?
C60 C38 C50 110.6(2) . . ?
C39 C38 C50 107.1(2) . . ?
C60 C38 C37 109.0(2) . . ?
C39 C38 C37 106.1(2) . . ?
C50 C38 C37 114.8(2) . . ?
N7 C39 N6 125.6(3) . . ?
N7 C39 C38 120.9(3) . . ?
N6 C39 C38 113.5(2) . . ?
N8 C40 N7 111.4(2) . . ?
N8 C40 C44 110.1(3) . . ?
N7 C40 C44 111.6(3) . . ?
N8 C40 H40 107.9 . . ?
N7 C40 H40 107.9 . . ?
C44 C40 H40 107.9 . . ?
N8 C41 N6 109.6(2) . . ?
N8 C41 C42 110.7(3) . . ?
N6 C41 C42 108.6(3) . . ?
N8 C41 H41 109.3 . . ?
N6 C41 H41 109.3 . . ?
C42 C41 H41 109.3 . . ?
C41 C42 C43 111.3(3) . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 111.2(3) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C40 C44 C43 111.1(3) . . ?
C40 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C40 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C50 C45 C46 120.5(3) . . ?
C50 C45 C33 123.0(3) . . ?
C46 C45 C33 116.4(2) . . ?
O4 C46 C45 120.0(3) . . ?
O4 C46 C47 123.1(3) . . ?
C45 C46 C47 116.8(3) . . ?
C48 C47 C46 114.2(3) . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 C49 112.0(3) . . ?
C47 C48 C51 113.0(3) . . ?
C49 C48 C51 111.4(3) . . ?
C47 C48 H48 106.7 . . ?
C49 C48 H48 106.7 . . ?
C51 C48 H48 106.7 . . ?
C50 C49 C48 113.8(2) . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C45 C50 C49 123.3(3) . . ?
C45 C50 C38 120.1(2) . . ?
C49 C50 C38 116.4(2) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 117.3(3) . . ?
C57 C52 N8 118.3(3) . . ?
C53 C52 N8 124.3(3) . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 122.1(3) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C56 C55 C54 116.7(3) . . ?
C56 C55 C58 121.7(3) . . ?
C54 C55 C58 121.5(3) . . ?
C57 C56 C55 121.8(3) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C52 121.5(3) . . ?
C56 C57 H57 119.2 . . ?
C52 C57 H57 119.2 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N9 C59 C32 176.9(4) . . ?
N10 C60 C38 177.1(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
C9 N1 C1 O1 -172.0(3) . . . . ?
C11 N1 C1 O1 5.5(4) . . . . ?
C9 N1 C1 C2 9.1(4) . . . . ?
C11 N1 C1 C2 -173.4(2) . . . . ?
O1 C1 C2 C29 -42.9(4) . . . . ?
N1 C1 C2 C29 136.0(3) . . . . ?
O1 C1 C2 C7 -164.1(3) . . . . ?
N1 C1 C2 C7 14.8(4) . . . . ?
O1 C1 C2 C3 75.3(4) . . . . ?
N1 C1 C2 C3 -105.8(3) . . . . ?
C29 C2 C3 C15 -179.4(3) . . . . ?
C7 C2 C3 C15 -60.2(3) . . . . ?
C1 C2 C3 C15 63.4(3) . . . . ?
C29 C2 C3 C4 -59.5(3) . . . . ?
C7 C2 C3 C4 59.7(3) . . . . ?
C1 C2 C3 C4 -176.7(2) . . . . ?
C15 C3 C4 C5 61.1(4) . . . . ?
C2 C3 C4 C5 -58.9(3) . . . . ?
C3 C4 C5 C6 53.2(4) . . . . ?
C4 C5 C6 C7 -50.9(4) . . . . ?
C5 C6 C7 C2 53.4(3) . . . . ?
C5 C6 C7 C8 -65.8(4) . . . . ?
C29 C2 C7 C6 62.1(3) . . . . ?
C1 C2 C7 C6 -177.9(2) . . . . ?
C3 C2 C7 C6 -56.7(3) . . . . ?
C29 C2 C7 C8 -171.8(2) . . . . ?
C1 C2 C7 C8 -51.8(3) . . . . ?
C3 C2 C7 C8 69.4(3) . . . . ?
C6 C7 C8 C30 -49.9(3) . . . . ?
C2 C7 C8 C30 -173.3(2) . . . . ?
C6 C7 C8 C9 -167.4(2) . . . . ?
C2 C7 C8 C9 69.2(3) . . . . ?
C6 C7 C8 C20 74.6(3) . . . . ?
C2 C7 C8 C20 -48.8(3) . . . . ?
C10 N2 C9 N1 -5.1(4) . . . . ?
C10 N2 C9 C8 170.0(2) . . . . ?
C1 N1 C9 N2 -175.4(3) . . . . ?
C11 N1 C9 N2 7.1(4) . . . . ?
C1 N1 C9 C8 9.1(4) . . . . ?
C11 N1 C9 C8 -168.4(2) . . . . ?
C30 C8 C9 N2 17.4(3) . . . . ?
C20 C8 C9 N2 -101.8(3) . . . . ?
C7 C8 C9 N2 134.9(3) . . . . ?
C30 C8 C9 N1 -166.8(2) . . . . ?
C20 C8 C9 N1 73.9(3) . . . . ?
C7 C8 C9 N1 -49.4(3) . . . . ?
C22 N3 C10 N2 -69.1(3) . . . . ?
C11 N3 C10 N2 62.8(3) . . . . ?
C22 N3 C10 C14 165.7(2) . . . . ?
C11 N3 C10 C14 -62.5(3) . . . . ?
C9 N2 C10 N3 -29.6(3) . . . . ?
C9 N2 C10 C14 95.0(3) . . . . ?
C22 N3 C11 N1 72.4(3) . . . . ?
C10 N3 C11 N1 -58.9(3) . . . . ?
C22 N3 C11 C12 -166.7(2) . . . . ?
C10 N3 C11 C12 61.9(3) . . . . ?
C1 N1 C11 N3 -151.6(2) . . . . ?
C9 N1 C11 N3 26.1(3) . . . . ?
C1 N1 C11 C12 86.8(3) . . . . ?
C9 N1 C11 C12 -95.5(3) . . . . ?
N3 C11 C12 C13 -56.5(3) . . . . ?
N1 C11 C12 C13 63.2(3) . . . . ?
C11 C12 C13 C14 48.8(3) . . . . ?
N3 C10 C14 C13 56.8(3) . . . . ?
N2 C10 C14 C13 -67.6(3) . . . . ?
C12 C13 C14 C10 -49.2(4) . . . . ?
C2 C3 C15 C20 29.0(4) . . . . ?
C4 C3 C15 C20 -91.6(3) . . . . ?
C2 C3 C15 C16 -154.1(3) . . . . ?
C4 C3 C15 C16 85.3(3) . . . . ?
C20 C15 C16 O2 177.7(3) . . . . ?
C3 C15 C16 O2 0.7(5) . . . . ?
C20 C15 C16 C17 -3.8(4) . . . . ?
C3 C15 C16 C17 179.3(3) . . . . ?
O2 C16 C17 C18 -148.5(3) . . . . ?
C15 C16 C17 C18 32.9(4) . . . . ?
C16 C17 C18 C19 -56.4(4) . . . . ?
C16 C17 C18 C21 178.3(3) . . . . ?
C17 C18 C19 C20 51.5(4) . . . . ?
C21 C18 C19 C20 177.9(3) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
C3 C15 C20 C19 176.0(3) . . . . ?
C16 C15 C20 C8 173.9(3) . . . . ?
C3 C15 C20 C8 -9.4(4) . . . . ?
C18 C19 C20 C15 -24.1(4) . . . . ?
C18 C19 C20 C8 161.1(3) . . . . ?
C30 C8 C20 C15 143.4(3) . . . . ?
C9 C8 C20 C15 -98.8(3) . . . . ?
C7 C8 C20 C15 20.2(4) . . . . ?
C30 C8 C20 C19 -41.7(3) . . . . ?
C9 C8 C20 C19 76.1(3) . . . . ?
C7 C8 C20 C19 -164.9(2) . . . . ?
C11 N3 C22 C23 14.4(4) . . . . ?
C10 N3 C22 C23 142.8(3) . . . . ?
C11 N3 C22 C27 -167.4(3) . . . . ?
C10 N3 C22 C27 -39.0(3) . . . . ?
C27 C22 C23 C24 -1.3(4) . . . . ?
N3 C22 C23 C24 177.0(3) . . . . ?
C22 C23 C24 C25 1.7(5) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C23 C24 C25 C28 178.6(3) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C28 C25 C26 C27 179.7(3) . . . . ?
C25 C26 C27 C22 1.7(5) . . . . ?
C23 C22 C27 C26 -0.3(4) . . . . ?
N3 C22 C27 C26 -178.6(3) . . . . ?
C7 C2 C29 N4 -61(9) . . . . ?
C1 C2 C29 N4 176(100) . . . . ?
C3 C2 C29 N4 57(9) . . . . ?
C9 C8 C30 N5 153(8) . . . . ?
C20 C8 C30 N5 -91(9) . . . . ?
C7 C8 C30 N5 36(9) . . . . ?
C39 N6 C31 O3 170.8(3) . . . . ?
C41 N6 C31 O3 -11.5(4) . . . . ?
C39 N6 C31 C32 -13.0(4) . . . . ?
C41 N6 C31 C32 164.7(3) . . . . ?
O3 C31 C32 C59 44.8(4) . . . . ?
N6 C31 C32 C59 -131.4(3) . . . . ?
O3 C31 C32 C37 165.8(3) . . . . ?
N6 C31 C32 C37 -10.4(4) . . . . ?
O3 C31 C32 C33 -74.2(3) . . . . ?
N6 C31 C32 C33 109.6(3) . . . . ?
C59 C32 C33 C45 -179.5(3) . . . . ?
C31 C32 C33 C45 -61.9(3) . . . . ?
C37 C32 C33 C45 61.3(3) . . . . ?
C59 C32 C33 C34 59.0(3) . . . . ?
C31 C32 C33 C34 176.6(2) . . . . ?
C37 C32 C33 C34 -60.3(3) . . . . ?
C45 C33 C34 C35 -61.2(3) . . . . ?
C32 C33 C34 C35 59.3(3) . . . . ?
C33 C34 C35 C36 -52.7(4) . . . . ?
C34 C35 C36 C37 50.1(4) . . . . ?
C35 C36 C37 C32 -53.1(3) . . . . ?
C35 C36 C37 C38 67.4(3) . . . . ?
C59 C32 C37 C36 -62.2(3) . . . . ?
C31 C32 C37 C36 178.3(2) . . . . ?
C33 C32 C37 C36 57.0(3) . . . . ?
C59 C32 C37 C38 170.3(3) . . . . ?
C31 C32 C37 C38 50.8(3) . . . . ?
C33 C32 C37 C38 -70.5(3) . . . . ?
C36 C37 C38 C60 47.3(3) . . . . ?
C32 C37 C38 C60 171.9(2) . . . . ?
C36 C37 C38 C39 164.6(3) . . . . ?
C32 C37 C38 C39 -70.8(3) . . . . ?
C36 C37 C38 C50 -77.3(3) . . . . ?
C32 C37 C38 C50 47.2(3) . . . . ?
C40 N7 C39 N6 2.3(4) . . . . ?
C40 N7 C39 C38 -176.5(2) . . . . ?
C31 N6 C39 N7 172.5(3) . . . . ?
C41 N6 C39 N7 -5.3(4) . . . . ?
C31 N6 C39 C38 -8.7(4) . . . . ?
C41 N6 C39 C38 173.6(2) . . . . ?
C60 C38 C39 N7 -12.5(4) . . . . ?
C50 C38 C39 N7 107.2(3) . . . . ?
C37 C38 C39 N7 -129.8(3) . . . . ?
C60 C38 C39 N6 168.6(2) . . . . ?
C50 C38 C39 N6 -71.7(3) . . . . ?
C37 C38 C39 N6 51.3(3) . . . . ?
C52 N8 C40 N7 75.0(3) . . . . ?
C41 N8 C40 N7 -60.4(3) . . . . ?
C52 N8 C40 C44 -160.7(3) . . . . ?
C41 N8 C40 C44 64.0(3) . . . . ?
C39 N7 C40 N8 30.3(4) . . . . ?
C39 N7 C40 C44 -93.2(3) . . . . ?
C52 N8 C41 N6 -77.7(3) . . . . ?
C40 N8 C41 N6 56.1(3) . . . . ?
C52 N8 C41 C42 162.6(3) . . . . ?
C40 N8 C41 C42 -63.7(3) . . . . ?
C31 N6 C41 N8 157.1(3) . . . . ?
C39 N6 C41 N8 -25.0(4) . . . . ?
C31 N6 C41 C42 -81.9(3) . . . . ?
C39 N6 C41 C42 96.0(3) . . . . ?
N8 C41 C42 C43 56.4(4) . . . . ?
N6 C41 C42 C43 -63.9(4) . . . . ?
C41 C42 C43 C44 -48.9(4) . . . . ?
N8 C40 C44 C43 -56.6(4) . . . . ?
N7 C40 C44 C43 67.7(4) . . . . ?
C42 C43 C44 C40 49.3(4) . . . . ?
C34 C33 C45 C50 93.4(3) . . . . ?
C32 C33 C45 C50 -28.2(4) . . . . ?
C34 C33 C45 C46 -84.3(3) . . . . ?
C32 C33 C45 C46 154.0(3) . . . . ?
C50 C45 C46 O4 -173.5(3) . . . . ?
C33 C45 C46 O4 4.3(5) . . . . ?
C50 C45 C46 C47 9.3(4) . . . . ?
C33 C45 C46 C47 -172.8(3) . . . . ?
O4 C46 C47 C48 148.6(3) . . . . ?
C45 C46 C47 C48 -34.4(4) . . . . ?
C46 C47 C48 C49 50.8(4) . . . . ?
C46 C47 C48 C51 177.6(3) . . . . ?
C47 C48 C49 C50 -42.6(4) . . . . ?
C51 C48 C49 C50 -170.3(3) . . . . ?
C46 C45 C50 C49 -1.9(5) . . . . ?
C33 C45 C50 C49 -179.5(3) . . . . ?
C46 C45 C50 C38 -176.6(3) . . . . ?
C33 C45 C50 C38 5.8(4) . . . . ?
C48 C49 C50 C45 19.0(4) . . . . ?
C48 C49 C50 C38 -166.1(3) . . . . ?
C60 C38 C50 C45 -139.9(3) . . . . ?
C39 C38 C50 C45 101.4(3) . . . . ?
C37 C38 C50 C45 -16.1(4) . . . . ?
C60 C38 C50 C49 45.1(4) . . . . ?
C39 C38 C50 C49 -73.6(3) . . . . ?
C37 C38 C50 C49 168.9(3) . . . . ?
C41 N8 C52 C57 -169.9(3) . . . . ?
C40 N8 C52 C57 58.6(4) . . . . ?
C41 N8 C52 C53 8.0(5) . . . . ?
C40 N8 C52 C53 -123.5(3) . . . . ?
C57 C52 C53 C54 0.1(5) . . . . ?
N8 C52 C53 C54 -177.8(3) . . . . ?
C52 C53 C54 C55 -1.1(5) . . . . ?
C53 C54 C55 C56 0.7(5) . . . . ?
C53 C54 C55 C58 178.6(3) . . . . ?
C54 C55 C56 C57 0.5(5) . . . . ?
C58 C55 C56 C57 -177.4(3) . . . . ?
C55 C56 C57 C52 -1.5(6) . . . . ?
C53 C52 C57 C56 1.2(5) . . . . ?
N8 C52 C57 C56 179.2(3) . . . . ?
C31 C32 C59 N9 157(7) . . . . ?
C37 C32 C59 N9 34(8) . . . . ?
C33 C32 C59 N9 -84(7) . . . . ?
C39 C38 C60 N10 -145(6) . . . . ?
C50 C38 C60 N10 98(6) . . . . ?
C37 C38 C60 N10 -29(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_130605c
_database_code_depnum_ccdc_archive 'CCDC 1000076'
_audit_update_record             
;
2014-09-19 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H33 N5 O2'
_chemical_formula_weight         507.62

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.6242(19)
_cell_length_b                   10.3311(7)
_cell_length_c                   29.295(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.496(2)
_cell_angle_gamma                90.00
_cell_volume                     5404.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2858
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      20.588

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9649
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24701
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_sigmaI/netI    0.2097
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9517
_reflns_number_gt                4168
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0024(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9517
_refine_ls_number_parameters     692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.2661
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.80822(19) 0.7252(3) 0.75038(12) 0.0398(9) Uani 1 1 d . . .
N2 N 0.7415(2) 0.7133(4) 0.80817(12) 0.0468(10) Uani 1 1 d . . .
N3 N 0.7866(2) 0.9201(4) 0.78881(13) 0.0479(10) Uani 1 1 d . . .
N4 N 0.8241(3) 0.4286(5) 0.63580(15) 0.0721(14) Uani 1 1 d . . .
N5 N 0.7399(3) 0.3989(5) 0.84626(16) 0.0788(15) Uani 1 1 d . . .
N6 N 0.6614(2) 0.4631(3) 0.49735(11) 0.0391(9) Uani 1 1 d . . .
N7 N 0.7440(2) 0.4865(4) 0.44957(13) 0.0481(10) Uani 1 1 d . . .
N8 N 0.6524(2) 0.3128(4) 0.43338(12) 0.0461(10) Uani 1 1 d . . .
N9 N 0.6859(2) 0.5971(4) 0.64849(14) 0.0603(12) Uani 1 1 d . . .
N10 N 0.8285(3) 0.7850(5) 0.46976(17) 0.0832(15) Uani 1 1 d . . .
O1 O 0.86784(18) 0.7259(3) 0.69308(10) 0.0522(9) Uani 1 1 d . . .
O2 O 1.07579(18) 0.5333(4) 0.80638(11) 0.0625(10) Uani 1 1 d . . .
O3 O 0.58265(18) 0.4485(3) 0.54342(11) 0.0543(9) Uani 1 1 d . . .
O4 O 0.47364(18) 0.8544(3) 0.48396(11) 0.0538(9) Uani 1 1 d . . .
C1 C 0.8430(2) 0.6652(5) 0.72060(15) 0.0419(11) Uani 1 1 d . . .
C2 C 0.8502(2) 0.5165(4) 0.72258(14) 0.0402(11) Uani 1 1 d . . .
C3 C 0.7970(3) 0.4521(5) 0.74741(15) 0.0467(12) Uani 1 1 d . . .
H3 H 0.7455 0.4701 0.7285 0.056 Uiso 1 1 calc R . .
C4 C 0.8116(3) 0.5250(5) 0.79562(15) 0.0432(12) Uani 1 1 d . . .
C5 C 0.7818(2) 0.6618(4) 0.78461(15) 0.0401(11) Uani 1 1 d . . .
C6 C 0.9318(3) 0.4784(5) 0.75060(15) 0.0458(12) Uani 1 1 d . . .
H6 H 0.9670 0.5195 0.7357 0.055 Uiso 1 1 calc R . .
C7 C 0.9472(2) 0.5253(4) 0.80088(14) 0.0391(11) Uani 1 1 d . . .
C8 C 1.0270(3) 0.5485(5) 0.82668(15) 0.0467(12) Uani 1 1 d . . .
C9 C 1.0452(3) 0.5984(6) 0.87651(16) 0.0597(14) Uani 1 1 d . . .
H9A H 1.0448 0.6922 0.8756 0.072 Uiso 1 1 calc R . .
H9B H 1.0955 0.5711 0.8936 0.072 Uiso 1 1 calc R . .
C10 C 0.9911(3) 0.5526(6) 0.90409(16) 0.0561(14) Uani 1 1 d . . .
C11 C 0.9117(3) 0.5841(5) 0.87407(15) 0.0518(13) Uani 1 1 d . . .
H11A H 0.8764 0.5440 0.8885 0.062 Uiso 1 1 calc R . .
H11B H 0.9043 0.6770 0.8744 0.062 Uiso 1 1 calc R . .
C12 C 0.8948(2) 0.5399(4) 0.82383(15) 0.0406(11) Uani 1 1 d . . .
C13 C 0.8079(3) 0.3059(5) 0.74996(18) 0.0642(15) Uani 1 1 d . . .
H13A H 0.7770 0.2698 0.7685 0.077 Uiso 1 1 calc R . .
H13B H 0.7899 0.2709 0.7180 0.077 Uiso 1 1 calc R . .
C14 C 0.8877(3) 0.2612(5) 0.7715(2) 0.0669(16) Uani 1 1 d . . .
H14A H 0.9021 0.2766 0.8056 0.080 Uiso 1 1 calc R . .
H14B H 0.8908 0.1688 0.7664 0.080 Uiso 1 1 calc R . .
C15 C 0.9414(3) 0.3307(5) 0.75001(18) 0.0617(15) Uani 1 1 d . . .
H15A H 0.9333 0.3020 0.7174 0.074 Uiso 1 1 calc R . .
H15B H 0.9924 0.3085 0.7677 0.074 Uiso 1 1 calc R . .
C16 C 0.7947(3) 0.8688(4) 0.74455(15) 0.0458(12) Uani 1 1 d . . .
H16 H 0.8378 0.9099 0.7375 0.055 Uiso 1 1 calc R . .
C17 C 0.7242(3) 0.8969(5) 0.70409(17) 0.0622(15) Uani 1 1 d . . .
H17A H 0.7183 0.9898 0.6998 0.075 Uiso 1 1 calc R . .
H17B H 0.7298 0.8602 0.6748 0.075 Uiso 1 1 calc R . .
C18 C 0.6552(3) 0.8414(6) 0.71382(19) 0.0728(17) Uani 1 1 d . . .
H18A H 0.6111 0.8734 0.6902 0.087 Uiso 1 1 calc R . .
H18B H 0.6559 0.7479 0.7111 0.087 Uiso 1 1 calc R . .
C19 C 0.6513(3) 0.8778(6) 0.76267(19) 0.0658(15) Uani 1 1 d . . .
H19A H 0.6117 0.8286 0.7701 0.079 Uiso 1 1 calc R . .
H19B H 0.6388 0.9689 0.7630 0.079 Uiso 1 1 calc R . .
C20 C 0.7251(3) 0.8522(5) 0.80062(17) 0.0519(13) Uani 1 1 d . . .
H20 H 0.7207 0.8881 0.8307 0.062 Uiso 1 1 calc R . .
C21 C 0.8527(3) 0.9409(5) 0.82671(16) 0.0490(13) Uani 1 1 d . . .
C22 C 0.9230(3) 0.9313(6) 0.82193(19) 0.0704(17) Uani 1 1 d . . .
H22 H 0.9294 0.9017 0.7934 0.084 Uiso 1 1 calc R . .
C23 C 0.9851(3) 0.9645(6) 0.8586(2) 0.0778(18) Uani 1 1 d . . .
H23 H 1.0322 0.9577 0.8537 0.093 Uiso 1 1 calc R . .
C24 C 0.9804(3) 1.0064(6) 0.90138(19) 0.0715(17) Uani 1 1 d . . .
C25 C 0.9109(4) 1.0096(9) 0.9067(2) 0.121(3) Uani 1 1 d . . .
H25 H 0.9050 1.0330 0.9361 0.145 Uiso 1 1 calc R . .
C26 C 0.8486(4) 0.9795(8) 0.8702(2) 0.115(3) Uani 1 1 d . . .
H26 H 0.8018 0.9858 0.8755 0.138 Uiso 1 1 calc R . .
C27 C 1.0488(4) 1.0425(7) 0.9415(2) 0.103(2) Uani 1 1 d . . .
H27A H 1.0349 1.1032 0.9622 0.154 Uiso 1 1 calc R . .
H27B H 1.0857 1.0809 0.9284 0.154 Uiso 1 1 calc R . .
H27C H 1.0693 0.9662 0.9591 0.154 Uiso 1 1 calc R . .
C28 C 0.8350(3) 0.4689(5) 0.67315(18) 0.0502(13) Uani 1 1 d . . .
C29 C 0.7700(3) 0.4584(5) 0.82500(17) 0.0533(13) Uani 1 1 d . . .
C30 C 1.0002(3) 0.4085(6) 0.91379(19) 0.0798(18) Uani 1 1 d . . .
H30A H 0.9638 0.3799 0.9291 0.120 Uiso 1 1 calc R . .
H30B H 1.0496 0.3914 0.9341 0.120 Uiso 1 1 calc R . .
H30C H 0.9930 0.3629 0.8843 0.120 Uiso 1 1 calc R . .
C31 C 1.0075(3) 0.6287(6) 0.95090(16) 0.0746(18) Uani 1 1 d . . .
H31A H 0.9711 0.6068 0.9672 0.112 Uiso 1 1 calc R . .
H31B H 1.0051 0.7198 0.9442 0.112 Uiso 1 1 calc R . .
H31C H 1.0567 0.6071 0.9706 0.112 Uiso 1 1 calc R . .
C32 C 0.6315(2) 0.5083(4) 0.53213(15) 0.0382(11) Uani 1 1 d . . .
C33 C 0.6624(2) 0.6349(4) 0.55707(14) 0.0379(11) Uani 1 1 d . . .
C34 C 0.7358(2) 0.6758(4) 0.54720(15) 0.0419(11) Uani 1 1 d . . .
H34 H 0.7731 0.6081 0.5598 0.050 Uiso 1 1 calc R . .
C35 C 0.7175(2) 0.6737(4) 0.49199(14) 0.0383(11) Uani 1 1 d . . .
C36 C 0.7094(2) 0.5319(4) 0.47773(15) 0.0412(11) Uani 1 1 d . . .
C37 C 0.6044(3) 0.7450(4) 0.54090(14) 0.0427(12) Uani 1 1 d . . .
H37 H 0.5572 0.7199 0.5469 0.051 Uiso 1 1 calc R . .
C38 C 0.5921(2) 0.7648(4) 0.48832(14) 0.0378(11) Uani 1 1 d . . .
C39 C 0.5176(3) 0.8205(4) 0.46262(15) 0.0405(11) Uani 1 1 d . . .
C40 C 0.5000(3) 0.8286(5) 0.40961(15) 0.0534(13) Uani 1 1 d . . .
H40A H 0.4615 0.8935 0.3980 0.064 Uiso 1 1 calc R . .
H40B H 0.4799 0.7460 0.3960 0.064 Uiso 1 1 calc R . .
C41 C 0.5681(3) 0.8627(5) 0.39243(15) 0.0532(13) Uani 1 1 d . . .
C42 C 0.6299(3) 0.7655(5) 0.41346(15) 0.0494(13) Uani 1 1 d . . .
H42A H 0.6172 0.6840 0.3967 0.059 Uiso 1 1 calc R . .
H42B H 0.6760 0.7964 0.4082 0.059 Uiso 1 1 calc R . .
C43 C 0.6431(2) 0.7416(4) 0.46553(14) 0.0385(11) Uani 1 1 d . . .
C44 C 0.7655(3) 0.8015(5) 0.57243(17) 0.0550(13) Uani 1 1 d . . .
H44A H 0.7813 0.7860 0.6065 0.066 Uiso 1 1 calc R . .
H44B H 0.8092 0.8280 0.5630 0.066 Uiso 1 1 calc R . .
C45 C 0.7091(3) 0.9108(5) 0.56192(18) 0.0652(15) Uani 1 1 d . . .
H45A H 0.7019 0.9403 0.5295 0.078 Uiso 1 1 calc R . .
H45B H 0.7286 0.9827 0.5831 0.078 Uiso 1 1 calc R . .
C46 C 0.6337(3) 0.8700(5) 0.56809(16) 0.0568(14) Uani 1 1 d . . .
H46A H 0.5976 0.9388 0.5567 0.068 Uiso 1 1 calc R . .
H46B H 0.6389 0.8571 0.6017 0.068 Uiso 1 1 calc R . .
C47 C 0.6427(3) 0.3263(4) 0.48004(15) 0.0437(12) Uani 1 1 d . . .
H47 H 0.5905 0.3076 0.4786 0.052 Uiso 1 1 calc R . .
C48 C 0.6936(3) 0.2349(5) 0.51495(17) 0.0574(14) Uani 1 1 d . . .
H48A H 0.6793 0.1463 0.5057 0.069 Uiso 1 1 calc R . .
H48B H 0.6875 0.2487 0.5464 0.069 Uiso 1 1 calc R . .
C49 C 0.7751(3) 0.2546(6) 0.51693(19) 0.0697(16) Uani 1 1 d . . .
H49A H 0.8049 0.1846 0.5349 0.084 Uiso 1 1 calc R . .
H49B H 0.7929 0.3352 0.5332 0.084 Uiso 1 1 calc R . .
C50 C 0.7847(3) 0.2583(6) 0.46672(18) 0.0675(16) Uani 1 1 d . . .
H50A H 0.8351 0.2861 0.4685 0.081 Uiso 1 1 calc R . .
H50B H 0.7777 0.1720 0.4531 0.081 Uiso 1 1 calc R . .
C51 C 0.7288(3) 0.3501(5) 0.43484(17) 0.0537(13) Uani 1 1 d . . .
H51 H 0.7336 0.3417 0.4025 0.064 Uiso 1 1 calc R . .
C52 C 0.5950(3) 0.3630(4) 0.39412(16) 0.0435(11) Uani 1 1 d . . .
C53 C 0.5371(3) 0.4406(5) 0.39900(16) 0.0471(12) Uani 1 1 d . . .
H53 H 0.5345 0.4620 0.4293 0.056 Uiso 1 1 calc R . .
C54 C 0.4830(3) 0.4873(5) 0.35951(17) 0.0509(13) Uani 1 1 d . . .
H54 H 0.4439 0.5374 0.3638 0.061 Uiso 1 1 calc R . .
C55 C 0.4863(3) 0.4604(5) 0.31410(16) 0.0508(13) Uani 1 1 d . . .
C56 C 0.5434(3) 0.3799(5) 0.30946(18) 0.0602(15) Uani 1 1 d . . .
H56 H 0.5458 0.3582 0.2791 0.072 Uiso 1 1 calc R . .
C57 C 0.5962(3) 0.3313(5) 0.34809(17) 0.0576(14) Uani 1 1 d . . .
H57 H 0.6333 0.2766 0.3436 0.069 Uiso 1 1 calc R . .
C58 C 0.4285(3) 0.5170(6) 0.27139(17) 0.0779(18) Uani 1 1 d . . .
H58A H 0.3934 0.4509 0.2565 0.117 Uiso 1 1 calc R . .
H58B H 0.4531 0.5494 0.2490 0.117 Uiso 1 1 calc R . .
H58C H 0.4025 0.5863 0.2816 0.117 Uiso 1 1 calc R . .
C59 C 0.6752(2) 0.6111(4) 0.60852(17) 0.0437(12) Uani 1 1 d . . .
C60 C 0.7803(3) 0.7331(5) 0.47836(17) 0.0538(13) Uani 1 1 d . . .
C61 C 0.5927(4) 0.9999(5) 0.4083(2) 0.0777(18) Uani 1 1 d . . .
H61A H 0.6065 1.0046 0.4424 0.116 Uiso 1 1 calc R . .
H61B H 0.5523 1.0589 0.3952 0.116 Uiso 1 1 calc R . .
H61C H 0.6350 1.0229 0.3974 0.116 Uiso 1 1 calc R . .
C62 C 0.5468(4) 0.8550(6) 0.33781(16) 0.0831(19) Uani 1 1 d . . .
H62A H 0.5074 0.9156 0.3244 0.125 Uiso 1 1 calc R . .
H62B H 0.5301 0.7690 0.3277 0.125 Uiso 1 1 calc R . .
H62C H 0.5897 0.8757 0.3272 0.125 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
N1 C1 1.373(5) . ?
N1 C5 1.399(5) . ?
N1 C16 1.506(5) . ?
N2 C5 1.272(5) . ?
N2 C20 1.471(6) . ?
N3 C21 1.421(6) . ?
N3 C16 1.448(5) . ?
N3 C20 1.466(6) . ?
N4 C28 1.134(5) . ?
N5 C29 1.130(5) . ?
N6 C32 1.374(5) . ?
N6 C36 1.388(5) . ?
N6 C47 1.509(5) . ?
N7 C36 1.273(5) . ?
N7 C51 1.477(6) . ?
N8 C52 1.427(6) . ?
N8 C47 1.436(5) . ?
N8 C51 1.462(6) . ?
N9 C59 1.140(5) . ?
N10 C60 1.134(6) . ?
O1 C1 1.212(5) . ?
O2 C8 1.229(5) . ?
O3 C32 1.220(5) . ?
O4 C39 1.214(5) . ?
C1 C2 1.542(6) . ?
C2 C28 1.479(6) . ?
C2 C3 1.538(6) . ?
C2 C6 1.559(6) . ?
C3 C13 1.523(7) . ?
C3 C4 1.555(6) . ?
C3 H3 0.9800 . ?
C4 C29 1.482(6) . ?
C4 C5 1.518(6) . ?
C4 C12 1.543(6) . ?
C6 C7 1.499(6) . ?
C6 C15 1.537(6) . ?
C6 H6 0.9800 . ?
C7 C12 1.342(5) . ?
C7 C8 1.483(6) . ?
C8 C9 1.493(6) . ?
C9 C10 1.534(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C30 1.516(8) . ?
C10 C11 1.526(6) . ?
C10 C31 1.534(7) . ?
C11 C12 1.487(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.514(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.507(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.526(7) . ?
C16 H16 0.9800 . ?
C17 C18 1.506(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.502(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.526(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9800 . ?
C21 C26 1.358(7) . ?
C21 C22 1.360(7) . ?
C22 C23 1.379(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.353(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.346(8) . ?
C24 C27 1.514(8) . ?
C25 C26 1.372(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.530(6) . ?
C33 C59 1.478(6) . ?
C33 C34 1.534(6) . ?
C33 C37 1.547(6) . ?
C34 C44 1.519(6) . ?
C34 C35 1.555(6) . ?
C34 H34 0.9800 . ?
C35 C60 1.473(6) . ?
C35 C36 1.519(6) . ?
C35 C43 1.550(6) . ?
C37 C38 1.505(5) . ?
C37 C46 1.534(6) . ?
C37 H37 0.9800 . ?
C38 C43 1.328(5) . ?
C38 C39 1.494(6) . ?
C39 C40 1.496(6) . ?
C40 C41 1.533(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.521(7) . ?
C41 C61 1.522(7) . ?
C41 C62 1.537(6) . ?
C42 C43 1.495(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C44 C45 1.514(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.524(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.512(6) . ?
C47 H47 0.9800 . ?
C48 C49 1.516(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.532(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.518(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51 0.9800 . ?
C52 C53 1.382(6) . ?
C52 C57 1.394(6) . ?
C53 C54 1.388(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.378(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.387(7) . ?
C55 C58 1.517(7) . ?
C56 C57 1.367(7) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 124.7(4) . . ?
C1 N1 C16 117.8(3) . . ?
C5 N1 C16 117.5(3) . . ?
C5 N2 C20 117.2(4) . . ?
C21 N3 C16 117.9(4) . . ?
C21 N3 C20 116.7(4) . . ?
C16 N3 C20 108.9(4) . . ?
C32 N6 C36 125.3(4) . . ?
C32 N6 C47 117.6(3) . . ?
C36 N6 C47 117.1(3) . . ?
C36 N7 C51 116.8(4) . . ?
C52 N8 C47 117.6(4) . . ?
C52 N8 C51 115.3(4) . . ?
C47 N8 C51 109.3(4) . . ?
O1 C1 N1 121.8(4) . . ?
O1 C1 C2 119.7(4) . . ?
N1 C1 C2 118.5(4) . . ?
C28 C2 C3 110.5(4) . . ?
C28 C2 C1 107.7(3) . . ?
C3 C2 C1 112.8(3) . . ?
C28 C2 C6 108.6(3) . . ?
C3 C2 C6 107.7(4) . . ?
C1 C2 C6 109.5(4) . . ?
C13 C3 C2 111.0(4) . . ?
C13 C3 C4 116.7(4) . . ?
C2 C3 C4 104.4(4) . . ?
C13 C3 H3 108.1 . . ?
C2 C3 H3 108.1 . . ?
C4 C3 H3 108.1 . . ?
C29 C4 C5 109.6(4) . . ?
C29 C4 C12 110.3(4) . . ?
C5 C4 C12 105.8(4) . . ?
C29 C4 C3 108.5(4) . . ?
C5 C4 C3 107.4(3) . . ?
C12 C4 C3 115.1(4) . . ?
N2 C5 N1 125.1(4) . . ?
N2 C5 C4 120.7(4) . . ?
N1 C5 C4 114.0(3) . . ?
C7 C6 C15 110.0(4) . . ?
C7 C6 C2 108.8(3) . . ?
C15 C6 C2 110.1(4) . . ?
C7 C6 H6 109.3 . . ?
C15 C6 H6 109.3 . . ?
C2 C6 H6 109.3 . . ?
C12 C7 C8 119.5(4) . . ?
C12 C7 C6 124.4(4) . . ?
C8 C7 C6 116.0(4) . . ?
O2 C8 C7 120.3(4) . . ?
O2 C8 C9 121.6(4) . . ?
C7 C8 C9 118.0(4) . . ?
C8 C9 C10 114.1(4) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C30 C10 C11 110.9(5) . . ?
C30 C10 C9 110.3(4) . . ?
C11 C10 C9 107.7(4) . . ?
C30 C10 C31 110.6(4) . . ?
C11 C10 C31 108.7(4) . . ?
C9 C10 C31 108.5(4) . . ?
C12 C11 C10 113.7(4) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C7 C12 C11 123.5(4) . . ?
C7 C12 C4 118.9(4) . . ?
C11 C12 C4 117.3(4) . . ?
C14 C13 C3 115.1(4) . . ?
C14 C13 H13A 108.5 . . ?
C3 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C3 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 111.8(4) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C6 112.0(4) . . ?
C14 C15 H15A 109.2 . . ?
C6 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C6 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N3 C16 N1 108.4(3) . . ?
N3 C16 C17 109.9(4) . . ?
N1 C16 C17 110.8(4) . . ?
N3 C16 H16 109.2 . . ?
N1 C16 H16 109.2 . . ?
C17 C16 H16 109.2 . . ?
C18 C17 C16 111.9(4) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 111.1(5) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 111.9(4) . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N3 C20 N2 111.1(4) . . ?
N3 C20 C19 110.3(4) . . ?
N2 C20 C19 112.6(4) . . ?
N3 C20 H20 107.5 . . ?
N2 C20 H20 107.5 . . ?
C19 C20 H20 107.5 . . ?
C26 C21 C22 115.5(5) . . ?
C26 C21 N3 120.7(5) . . ?
C22 C21 N3 123.7(4) . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 122.7(5) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C25 C24 C23 115.7(6) . . ?
C25 C24 C27 121.9(5) . . ?
C23 C24 C27 122.3(6) . . ?
C24 C25 C26 122.1(6) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 122.5(6) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C2 177.8(5) . . ?
N5 C29 C4 174.8(6) . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C31 H31A 109.5 . . ?
C10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 N6 121.3(4) . . ?
O3 C32 C33 120.8(4) . . ?
N6 C32 C33 117.9(4) . . ?
C59 C33 C32 105.9(3) . . ?
C59 C33 C34 110.1(3) . . ?
C32 C33 C34 112.3(3) . . ?
C59 C33 C37 109.3(3) . . ?
C32 C33 C37 110.3(4) . . ?
C34 C33 C37 108.8(4) . . ?
C44 C34 C33 111.3(4) . . ?
C44 C34 C35 117.4(4) . . ?
C33 C34 C35 104.3(3) . . ?
C44 C34 H34 107.8 . . ?
C33 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C60 C35 C36 110.6(4) . . ?
C60 C35 C43 110.0(3) . . ?
C36 C35 C43 107.1(3) . . ?
C60 C35 C34 108.6(4) . . ?
C36 C35 C34 105.9(3) . . ?
C43 C35 C34 114.6(3) . . ?
N7 C36 N6 125.7(4) . . ?
N7 C36 C35 120.4(4) . . ?
N6 C36 C35 113.9(3) . . ?
C38 C37 C46 110.2(4) . . ?
C38 C37 C33 107.7(3) . . ?
C46 C37 C33 110.2(4) . . ?
C38 C37 H37 109.6 . . ?
C46 C37 H37 109.6 . . ?
C33 C37 H37 109.6 . . ?
C43 C38 C39 120.7(4) . . ?
C43 C38 C37 124.5(4) . . ?
C39 C38 C37 114.7(4) . . ?
O4 C39 C38 121.2(4) . . ?
O4 C39 C40 122.5(4) . . ?
C38 C39 C40 116.3(4) . . ?
C39 C40 C41 113.3(4) . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C42 C41 C61 111.3(4) . . ?
C42 C41 C40 108.5(4) . . ?
C61 C41 C40 108.7(4) . . ?
C42 C41 C62 109.2(4) . . ?
C61 C41 C62 109.4(4) . . ?
C40 C41 C62 109.7(4) . . ?
C43 C42 C41 114.1(4) . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C38 C43 C42 123.3(4) . . ?
C38 C43 C35 119.7(4) . . ?
C42 C43 C35 116.7(3) . . ?
C45 C44 C34 113.8(4) . . ?
C45 C44 H44A 108.8 . . ?
C34 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C34 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 C46 112.3(4) . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C37 112.0(4) . . ?
C45 C46 H46A 109.2 . . ?
C37 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C37 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
N8 C47 N6 109.3(3) . . ?
N8 C47 C48 111.0(4) . . ?
N6 C47 C48 108.5(4) . . ?
N8 C47 H47 109.3 . . ?
N6 C47 H47 109.3 . . ?
C48 C47 H47 109.3 . . ?
C47 C48 C49 111.8(4) . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 110.8(4) . . ?
C48 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C51 C50 C49 111.1(4) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
N8 C51 N7 111.4(4) . . ?
N8 C51 C50 110.2(4) . . ?
N7 C51 C50 112.0(4) . . ?
N8 C51 H51 107.7 . . ?
N7 C51 H51 107.7 . . ?
C50 C51 H51 107.7 . . ?
C53 C52 C57 117.7(4) . . ?
C53 C52 N8 123.7(4) . . ?
C57 C52 N8 118.6(4) . . ?
C52 C53 C54 121.2(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 120.9(5) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 117.5(5) . . ?
C54 C55 C58 120.2(5) . . ?
C56 C55 C58 122.3(4) . . ?
C57 C56 C55 122.1(4) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C56 C57 C52 120.6(5) . . ?
C56 C57 H57 119.7 . . ?
C52 C57 H57 119.7 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N9 C59 C33 177.6(5) . . ?
N10 C60 C35 175.7(6) . . ?
C41 C61 H61A 109.5 . . ?
C41 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C41 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C41 C62 H62A 109.5 . . ?
C41 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C41 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 O1 -176.5(4) . . . . ?
C16 N1 C1 O1 6.0(6) . . . . ?
C5 N1 C1 C2 3.5(6) . . . . ?
C16 N1 C1 C2 -173.9(4) . . . . ?
O1 C1 C2 C28 -40.8(5) . . . . ?
N1 C1 C2 C28 139.2(4) . . . . ?
O1 C1 C2 C3 -162.9(4) . . . . ?
N1 C1 C2 C3 17.0(5) . . . . ?
O1 C1 C2 C6 77.1(5) . . . . ?
N1 C1 C2 C6 -103.0(4) . . . . ?
C28 C2 C3 C13 61.2(5) . . . . ?
C1 C2 C3 C13 -178.2(4) . . . . ?
C6 C2 C3 C13 -57.2(5) . . . . ?
C28 C2 C3 C4 -172.2(4) . . . . ?
C1 C2 C3 C4 -51.6(5) . . . . ?
C6 C2 C3 C4 69.4(4) . . . . ?
C13 C3 C4 C29 -49.7(5) . . . . ?
C2 C3 C4 C29 -172.7(4) . . . . ?
C13 C3 C4 C5 -168.1(4) . . . . ?
C2 C3 C4 C5 68.9(4) . . . . ?
C13 C3 C4 C12 74.4(5) . . . . ?
C2 C3 C4 C12 -48.6(5) . . . . ?
C20 N2 C5 N1 -3.6(7) . . . . ?
C20 N2 C5 C4 170.4(4) . . . . ?
C1 N1 C5 N2 -170.8(4) . . . . ?
C16 N1 C5 N2 6.7(6) . . . . ?
C1 N1 C5 C4 14.8(6) . . . . ?
C16 N1 C5 C4 -167.7(4) . . . . ?
C29 C4 C5 N2 15.9(6) . . . . ?
C12 C4 C5 N2 -103.0(5) . . . . ?
C3 C4 C5 N2 133.5(4) . . . . ?
C29 C4 C5 N1 -169.5(4) . . . . ?
C12 C4 C5 N1 71.6(4) . . . . ?
C3 C4 C5 N1 -51.8(5) . . . . ?
C28 C2 C6 C7 -179.4(4) . . . . ?
C3 C2 C6 C7 -59.8(5) . . . . ?
C1 C2 C6 C7 63.2(4) . . . . ?
C28 C2 C6 C15 -58.8(5) . . . . ?
C3 C2 C6 C15 60.8(4) . . . . ?
C1 C2 C6 C15 -176.2(3) . . . . ?
C15 C6 C7 C12 -92.1(5) . . . . ?
C2 C6 C7 C12 28.6(6) . . . . ?
C15 C6 C7 C8 84.1(5) . . . . ?
C2 C6 C7 C8 -155.2(4) . . . . ?
C12 C7 C8 O2 178.7(4) . . . . ?
C6 C7 C8 O2 2.3(6) . . . . ?
C12 C7 C8 C9 -5.1(7) . . . . ?
C6 C7 C8 C9 178.5(4) . . . . ?
O2 C8 C9 C10 -152.1(5) . . . . ?
C7 C8 C9 C10 31.7(6) . . . . ?
C8 C9 C10 C30 68.5(5) . . . . ?
C8 C9 C10 C11 -52.7(6) . . . . ?
C8 C9 C10 C31 -170.2(4) . . . . ?
C30 C10 C11 C12 -71.0(5) . . . . ?
C9 C10 C11 C12 49.7(6) . . . . ?
C31 C10 C11 C12 167.2(4) . . . . ?
C8 C7 C12 C11 2.7(7) . . . . ?
C6 C7 C12 C11 178.8(4) . . . . ?
C8 C7 C12 C4 175.6(4) . . . . ?
C6 C7 C12 C4 -8.3(7) . . . . ?
C10 C11 C12 C7 -26.9(7) . . . . ?
C10 C11 C12 C4 160.0(4) . . . . ?
C29 C4 C12 C7 141.9(4) . . . . ?
C5 C4 C12 C7 -99.6(5) . . . . ?
C3 C4 C12 C7 18.8(6) . . . . ?
C29 C4 C12 C11 -44.7(5) . . . . ?
C5 C4 C12 C11 73.8(5) . . . . ?
C3 C4 C12 C11 -167.8(4) . . . . ?
C2 C3 C13 C14 52.8(5) . . . . ?
C4 C3 C13 C14 -66.8(6) . . . . ?
C3 C13 C14 C15 -48.6(6) . . . . ?
C13 C14 C15 C6 51.0(6) . . . . ?
C7 C6 C15 C14 61.2(5) . . . . ?
C2 C6 C15 C14 -58.7(5) . . . . ?
C21 N3 C16 N1 78.5(5) . . . . ?
C20 N3 C16 N1 -57.4(5) . . . . ?
C21 N3 C16 C17 -160.3(4) . . . . ?
C20 N3 C16 C17 63.8(5) . . . . ?
C1 N1 C16 N3 -157.4(4) . . . . ?
C5 N1 C16 N3 24.9(5) . . . . ?
C1 N1 C16 C17 81.9(5) . . . . ?
C5 N1 C16 C17 -95.7(4) . . . . ?
N3 C16 C17 C18 -57.5(5) . . . . ?
N1 C16 C17 C18 62.3(5) . . . . ?
C16 C17 C18 C19 49.4(6) . . . . ?
C17 C18 C19 C20 -48.7(6) . . . . ?
C21 N3 C20 N2 -74.1(5) . . . . ?
C16 N3 C20 N2 62.4(5) . . . . ?
C21 N3 C20 C19 160.3(4) . . . . ?
C16 N3 C20 C19 -63.2(5) . . . . ?
C5 N2 C20 N3 -30.8(6) . . . . ?
C5 N2 C20 C19 93.5(5) . . . . ?
C18 C19 C20 N3 55.9(6) . . . . ?
C18 C19 C20 N2 -68.8(5) . . . . ?
C16 N3 C21 C26 -175.0(5) . . . . ?
C20 N3 C21 C26 -42.4(7) . . . . ?
C16 N3 C21 C22 8.7(7) . . . . ?
C20 N3 C21 C22 141.3(5) . . . . ?
C26 C21 C22 C23 -2.8(9) . . . . ?
N3 C21 C22 C23 173.7(5) . . . . ?
C21 C22 C23 C24 1.0(10) . . . . ?
C22 C23 C24 C25 2.3(10) . . . . ?
C22 C23 C24 C27 179.9(6) . . . . ?
C23 C24 C25 C26 -3.7(12) . . . . ?
C27 C24 C25 C26 178.7(8) . . . . ?
C22 C21 C26 C25 1.4(11) . . . . ?
N3 C21 C26 C25 -175.2(7) . . . . ?
C24 C25 C26 C21 1.9(14) . . . . ?
C3 C2 C28 N4 -66(14) . . . . ?
C1 C2 C28 N4 170(100) . . . . ?
C6 C2 C28 N4 52(14) . . . . ?
C5 C4 C29 N5 158(6) . . . . ?
C12 C4 C29 N5 -86(6) . . . . ?
C3 C4 C29 N5 41(6) . . . . ?
C36 N6 C32 O3 170.8(4) . . . . ?
C47 N6 C32 O3 -11.1(6) . . . . ?
C36 N6 C32 C33 -10.3(6) . . . . ?
C47 N6 C32 C33 167.7(4) . . . . ?
O3 C32 C33 C59 44.9(5) . . . . ?
N6 C32 C33 C59 -133.9(4) . . . . ?
O3 C32 C33 C34 165.2(4) . . . . ?
N6 C32 C33 C34 -13.6(5) . . . . ?
O3 C32 C33 C37 -73.2(5) . . . . ?
N6 C32 C33 C37 107.9(4) . . . . ?
C59 C33 C34 C44 -62.0(5) . . . . ?
C32 C33 C34 C44 -179.9(4) . . . . ?
C37 C33 C34 C44 57.7(5) . . . . ?
C59 C33 C34 C35 170.4(3) . . . . ?
C32 C33 C34 C35 52.6(4) . . . . ?
C37 C33 C34 C35 -69.8(4) . . . . ?
C44 C34 C35 C60 46.6(5) . . . . ?
C33 C34 C35 C60 170.3(4) . . . . ?
C44 C34 C35 C36 165.4(4) . . . . ?
C33 C34 C35 C36 -70.9(4) . . . . ?
C44 C34 C35 C43 -76.8(5) . . . . ?
C33 C34 C35 C43 46.9(5) . . . . ?
C51 N7 C36 N6 3.1(7) . . . . ?
C51 N7 C36 C35 -175.7(4) . . . . ?
C32 N6 C36 N7 171.6(4) . . . . ?
C47 N6 C36 N7 -6.5(6) . . . . ?
C32 N6 C36 C35 -9.6(6) . . . . ?
C47 N6 C36 C35 172.4(4) . . . . ?
C60 C35 C36 N7 -12.9(6) . . . . ?
C43 C35 C36 N7 106.9(5) . . . . ?
C34 C35 C36 N7 -130.4(4) . . . . ?
C60 C35 C36 N6 168.1(4) . . . . ?
C43 C35 C36 N6 -72.0(4) . . . . ?
C34 C35 C36 N6 50.6(5) . . . . ?
C59 C33 C37 C38 -179.1(4) . . . . ?
C32 C33 C37 C38 -63.1(4) . . . . ?
C34 C33 C37 C38 60.6(4) . . . . ?
C59 C33 C37 C46 60.7(5) . . . . ?
C32 C33 C37 C46 176.7(3) . . . . ?
C34 C33 C37 C46 -59.6(4) . . . . ?
C46 C37 C38 C43 91.3(5) . . . . ?
C33 C37 C38 C43 -28.9(6) . . . . ?
C46 C37 C38 C39 -85.7(5) . . . . ?
C33 C37 C38 C39 154.1(4) . . . . ?
C43 C38 C39 O4 -172.4(4) . . . . ?
C37 C38 C39 O4 4.7(6) . . . . ?
C43 C38 C39 C40 9.2(6) . . . . ?
C37 C38 C39 C40 -173.7(4) . . . . ?
O4 C39 C40 C41 144.7(4) . . . . ?
C38 C39 C40 C41 -36.9(6) . . . . ?
C39 C40 C41 C42 54.9(5) . . . . ?
C39 C40 C41 C61 -66.2(5) . . . . ?
C39 C40 C41 C62 174.1(4) . . . . ?
C61 C41 C42 C43 72.6(5) . . . . ?
C40 C41 C42 C43 -47.0(5) . . . . ?
C62 C41 C42 C43 -166.5(4) . . . . ?
C39 C38 C43 C42 -1.6(7) . . . . ?
C37 C38 C43 C42 -178.4(4) . . . . ?
C39 C38 C43 C35 -175.1(4) . . . . ?
C37 C38 C43 C35 8.1(7) . . . . ?
C41 C42 C43 C38 22.1(6) . . . . ?
C41 C42 C43 C35 -164.2(4) . . . . ?
C60 C35 C43 C38 -140.3(4) . . . . ?
C36 C35 C43 C38 99.5(4) . . . . ?
C34 C35 C43 C38 -17.6(6) . . . . ?
C60 C35 C43 C42 45.8(5) . . . . ?
C36 C35 C43 C42 -74.5(4) . . . . ?
C34 C35 C43 C42 168.4(4) . . . . ?
C33 C34 C44 C45 -53.4(5) . . . . ?
C35 C34 C44 C45 66.7(5) . . . . ?
C34 C44 C45 C46 49.3(6) . . . . ?
C44 C45 C46 C37 -50.9(5) . . . . ?
C38 C37 C46 C45 -61.9(5) . . . . ?
C33 C37 C46 C45 56.8(5) . . . . ?
C52 N8 C47 N6 -78.0(5) . . . . ?
C51 N8 C47 N6 56.1(5) . . . . ?
C52 N8 C47 C48 162.4(4) . . . . ?
C51 N8 C47 C48 -63.5(5) . . . . ?
C32 N6 C47 N8 157.5(4) . . . . ?
C36 N6 C47 N8 -24.3(5) . . . . ?
C32 N6 C47 C48 -81.3(5) . . . . ?
C36 N6 C47 C48 96.9(4) . . . . ?
N8 C47 C48 C49 56.4(5) . . . . ?
N6 C47 C48 C49 -63.7(5) . . . . ?
C47 C48 C49 C50 -48.5(6) . . . . ?
C48 C49 C50 C51 49.0(6) . . . . ?
C52 N8 C51 N7 74.2(5) . . . . ?
C47 N8 C51 N7 -61.0(5) . . . . ?
C52 N8 C51 C50 -160.9(4) . . . . ?
C47 N8 C51 C50 63.9(5) . . . . ?
C36 N7 C51 N8 30.6(6) . . . . ?
C36 N7 C51 C50 -93.4(5) . . . . ?
C49 C50 C51 N8 -56.7(6) . . . . ?
C49 C50 C51 N7 67.8(6) . . . . ?
C47 N8 C52 C53 10.5(6) . . . . ?
C51 N8 C52 C53 -121.0(5) . . . . ?
C47 N8 C52 C57 -168.7(4) . . . . ?
C51 N8 C52 C57 59.9(5) . . . . ?
C57 C52 C53 C54 -1.1(7) . . . . ?
N8 C52 C53 C54 179.7(4) . . . . ?
C52 C53 C54 C55 -1.7(7) . . . . ?
C53 C54 C55 C56 3.3(7) . . . . ?
C53 C54 C55 C58 -177.4(5) . . . . ?
C54 C55 C56 C57 -2.0(8) . . . . ?
C58 C55 C56 C57 178.7(5) . . . . ?
C55 C56 C57 C52 -0.9(8) . . . . ?
C53 C52 C57 C56 2.4(7) . . . . ?
N8 C52 C57 C56 -178.4(5) . . . . ?
C32 C33 C59 N9 -179(100) . . . . ?
C34 C33 C59 N9 59(11) . . . . ?
C37 C33 C59 N9 -60(11) . . . . ?
C36 C35 C60 N10 -163(7) . . . . ?
C43 C35 C60 N10 79(8) . . . . ?
C34 C35 C60 N10 -47(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.049
