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


data_Complex7(ImIm)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H43 N3, C4 H8 O'
_chemical_formula_sum            'C34 H51 N3 O'
_chemical_formula_weight         517.78

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/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.1224(6)
_cell_length_b                   14.9203(9)
_cell_length_c                   21.5368(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4090(10)
_cell_angle_gamma                90.00
_cell_volume                     3252.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2574
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.73

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9813
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24446
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         28.04
_reflns_number_total             7875
_reflns_number_gt                3615
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0748P)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         7875
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25605(19) 0.28502(14) 0.28660(9) 0.0272(5) Uani 1 1 d . . .
H1 H 0.1704 0.2997 0.2714 0.033 Uiso 1 1 calc R . .
C2 C 0.46892(19) 0.24861(14) 0.29025(8) 0.0265(5) Uani 1 1 d . . .
H2 H 0.5554 0.2345 0.2765 0.032 Uiso 1 1 calc R . .
C3 C 0.42782(19) 0.25377(14) 0.35257(9) 0.0270(5) Uani 1 1 d . . .
C4 C 0.36076(19) 0.26263(14) 0.18523(8) 0.0269(5) Uani 1 1 d . . .
C5 C 0.3884(2) 0.34016(16) 0.15129(9) 0.0344(5) Uani 1 1 d . . .
C6 C 0.3920(2) 0.33072(19) 0.08681(10) 0.0473(7) Uani 1 1 d . . .
H6 H 0.4107 0.3817 0.0620 0.057 Uiso 1 1 calc R . .
C7 C 0.3695(2) 0.25014(19) 0.05844(10) 0.0488(7) Uani 1 1 d . . .
H7 H 0.3739 0.2456 0.0145 0.059 Uiso 1 1 calc R . .
C8 C 0.3406(2) 0.17539(18) 0.09341(10) 0.0433(6) Uani 1 1 d . . .
H8 H 0.3240 0.1200 0.0731 0.052 Uiso 1 1 calc R . .
C9 C 0.3350(2) 0.17937(15) 0.15827(9) 0.0327(5) Uani 1 1 d . . .
C10 C 0.4075(2) 0.43063(16) 0.18169(11) 0.0426(6) Uani 1 1 d . . .
H10 H 0.4290 0.4202 0.2265 0.051 Uiso 1 1 calc R . .
C11 C 0.2785(3) 0.48410(18) 0.17830(13) 0.0608(8) Uani 1 1 d . . .
H11A H 0.2548 0.4947 0.1347 0.091 Uiso 1 1 calc R . .
H11B H 0.2903 0.5417 0.1995 0.091 Uiso 1 1 calc R . .
H11C H 0.2080 0.4501 0.1984 0.091 Uiso 1 1 calc R . .
C12 C 0.5204(3) 0.48523(18) 0.15368(13) 0.0613(8) Uani 1 1 d . . .
H12A H 0.6020 0.4500 0.1552 0.092 Uiso 1 1 calc R . .
H12B H 0.5324 0.5407 0.1775 0.092 Uiso 1 1 calc R . .
H12C H 0.4989 0.5000 0.1104 0.092 Uiso 1 1 calc R . .
C13 C 0.3009(2) 0.09667(15) 0.19561(10) 0.0379(6) Uani 1 1 d . . .
H13 H 0.3059 0.1129 0.2406 0.045 Uiso 1 1 calc R . .
C14 C 0.1595(3) 0.0663(2) 0.18142(14) 0.0712(9) Uani 1 1 d . . .
H14A H 0.0978 0.1147 0.1917 0.107 Uiso 1 1 calc R . .
H14B H 0.1388 0.0132 0.2063 0.107 Uiso 1 1 calc R . .
H14C H 0.1512 0.0516 0.1372 0.107 Uiso 1 1 calc R . .
C15 C 0.3996(3) 0.02104(18) 0.18419(13) 0.0604(8) Uani 1 1 d . . .
H15A H 0.3955 0.0031 0.1404 0.091 Uiso 1 1 calc R . .
H15B H 0.3776 -0.0304 0.2105 0.091 Uiso 1 1 calc R . .
H15C H 0.4890 0.0419 0.1943 0.091 Uiso 1 1 calc R . .
C16 C 0.20568(19) 0.29437(15) 0.39858(8) 0.0285(5) Uani 1 1 d . . .
C17 C 0.1364(2) 0.22183(16) 0.42363(9) 0.0355(6) Uani 1 1 d . . .
C18 C 0.0504(2) 0.24079(19) 0.47236(11) 0.0467(7) Uani 1 1 d . . .
H18 H 0.0012 0.1936 0.4907 0.056 Uiso 1 1 calc R . .
C19 C 0.0360(2) 0.3272(2) 0.49431(11) 0.0504(7) Uani 1 1 d . . .
H19 H -0.0248 0.3389 0.5267 0.060 Uiso 1 1 calc R . .
C20 C 0.1082(2) 0.39598(18) 0.47003(10) 0.0443(6) Uani 1 1 d . . .
H20 H 0.0980 0.4547 0.4864 0.053 Uiso 1 1 calc R . .
C21 C 0.1968(2) 0.38164(15) 0.42143(9) 0.0322(5) Uani 1 1 d . . .
C22 C 0.1531(2) 0.12791(17) 0.39916(11) 0.0486(7) Uani 1 1 d . . .
H22 H 0.2347 0.1276 0.3733 0.058 Uiso 1 1 calc R . .
C23 C 0.0394(4) 0.1019(2) 0.35716(16) 0.1006(12) Uani 1 1 d . . .
H23A H -0.0415 0.0969 0.3817 0.151 Uiso 1 1 calc R . .
H23B H 0.0584 0.0441 0.3375 0.151 Uiso 1 1 calc R . .
H23C H 0.0274 0.1477 0.3250 0.151 Uiso 1 1 calc R . .
C24 C 0.1734(4) 0.0593(2) 0.45052(15) 0.1008(13) Uani 1 1 d . . .
H24A H 0.2473 0.0780 0.4771 0.151 Uiso 1 1 calc R . .
H24B H 0.1930 0.0008 0.4322 0.151 Uiso 1 1 calc R . .
H24C H 0.0929 0.0550 0.4754 0.151 Uiso 1 1 calc R . .
C25 C 0.2773(2) 0.45765(16) 0.39516(11) 0.0415(6) Uani 1 1 d . . .
H25 H 0.3492 0.4310 0.3694 0.050 Uiso 1 1 calc R . .
C26 C 0.1933(3) 0.5164(2) 0.35306(15) 0.0800(10) Uani 1 1 d . . .
H26A H 0.1576 0.4803 0.3188 0.120 Uiso 1 1 calc R . .
H26B H 0.2476 0.5649 0.3363 0.120 Uiso 1 1 calc R . .
H26C H 0.1203 0.5420 0.3769 0.120 Uiso 1 1 calc R . .
C27 C 0.3420(4) 0.5137(2) 0.44601(14) 0.0920(12) Uani 1 1 d . . .
H27A H 0.2737 0.5390 0.4728 0.138 Uiso 1 1 calc R . .
H27B H 0.3929 0.5623 0.4271 0.138 Uiso 1 1 calc R . .
H27C H 0.4012 0.4757 0.4708 0.138 Uiso 1 1 calc R . .
C28 C 0.6195(2) 0.21841(16) 0.40642(9) 0.0357(6) Uani 1 1 d . . .
H28 H 0.6357 0.1780 0.3702 0.043 Uiso 1 1 calc R . .
C29 C 0.7053(2) 0.30130(18) 0.39927(12) 0.0538(7) Uani 1 1 d . . .
H29A H 0.6824 0.3319 0.3604 0.081 Uiso 1 1 calc R . .
H29B H 0.7985 0.2836 0.3985 0.081 Uiso 1 1 calc R . .
H29C H 0.6904 0.3419 0.4343 0.081 Uiso 1 1 calc R . .
C30 C 0.6552(2) 0.1677(2) 0.46582(10) 0.0554(8) Uani 1 1 d . . .
H30A H 0.6434 0.2072 0.5017 0.083 Uiso 1 1 calc R . .
H30B H 0.7475 0.1481 0.4639 0.083 Uiso 1 1 calc R . .
H30C H 0.5976 0.1153 0.4699 0.083 Uiso 1 1 calc R . .
C31 C 0.9900(3) 0.3130(2) 0.14577(13) 0.0722(9) Uani 1 1 d . B .
H31A H 1.0522 0.2664 0.1313 0.087 Uiso 1 1 calc R . .
H31B H 1.0154 0.3711 0.1272 0.087 Uiso 1 1 calc R . .
C32 C 0.8535(3) 0.2896(3) 0.12804(14) 0.0831(10) Uani 1 1 d . B .
H32A H 0.8142 0.3371 0.1017 0.100 Uiso 1 1 calc R . .
H32B H 0.8516 0.2324 0.1047 0.100 Uiso 1 1 calc R . .
C33 C 0.7806(4) 0.2810(3) 0.18656(18) 0.1102(14) Uani 1 1 d . . .
H33A H 0.7302 0.3367 0.1945 0.132 Uiso 1 1 calc R A 1
H33B H 0.7172 0.2307 0.1835 0.132 Uiso 1 1 calc R A 1
C34 C 0.8635(8) 0.2666(5) 0.2321(4) 0.0759(18) Uani 0.50 1 d P B 1
H34A H 0.8811 0.2017 0.2373 0.091 Uiso 0.50 1 calc PR B 1
H34B H 0.8298 0.2911 0.2716 0.091 Uiso 0.50 1 calc PR B 1
C34B C 0.8686(8) 0.3314(5) 0.2328(4) 0.0759(18) Uani 0.50 1 d P B 2
H34C H 0.8459 0.3959 0.2338 0.091 Uiso 0.50 1 calc PR B 2
H34D H 0.8601 0.3063 0.2751 0.091 Uiso 0.50 1 calc PR B 2
N1 N 0.36058(15) 0.26779(11) 0.25259(7) 0.0254(4) Uani 1 1 d . . .
N2 N 0.29209(15) 0.27807(12) 0.34693(7) 0.0272(4) Uani 1 1 d . . .
N3 N 0.47939(16) 0.24095(12) 0.40737(7) 0.0343(5) Uani 1 1 d . . .
O1 O 0.9926(2) 0.3185(2) 0.21026(10) 0.1291(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.317(2) . ?
C1 N2 1.351(2) . ?
C1 H1 0.9500 . ?
C2 N1 1.389(2) . ?
C2 C3 1.410(3) . ?
C2 H2 0.9500 . ?
C3 N3 1.301(2) . ?
C3 N2 1.425(2) . ?
C4 C9 1.395(3) . ?
C4 C5 1.398(3) . ?
C4 N1 1.453(2) . ?
C5 C6 1.396(3) . ?
C5 C10 1.512(3) . ?
C6 C7 1.367(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.514(3) . ?
C10 C12 1.530(3) . ?
C10 C11 1.532(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.528(3) . ?
C13 C14 1.530(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.395(3) . ?
C16 C17 1.400(3) . ?
C16 N2 1.441(2) . ?
C17 C18 1.397(3) . ?
C17 C22 1.507(3) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.509(3) . ?
C22 C23 1.510(4) . ?
C22 C24 1.519(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.518(3) . ?
C25 C27 1.522(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.458(3) . ?
C28 C29 1.520(3) . ?
C28 C30 1.527(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O1 1.391(3) . ?
C31 C32 1.473(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.471(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.303(9) . ?
C33 C34B 1.528(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O1 1.593(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34B O1 1.362(8) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 107.90(17) . . ?
N1 C1 H1 126.0 . . ?
N2 C1 H1 126.0 . . ?
N1 C2 C3 107.91(16) . . ?
N1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
N3 C3 C2 137.41(19) . . ?
N3 C3 N2 119.67(16) . . ?
C2 C3 N2 102.91(16) . . ?
C9 C4 C5 123.84(18) . . ?
C9 C4 N1 117.46(18) . . ?
C5 C4 N1 118.69(18) . . ?
C6 C5 C4 116.3(2) . . ?
C6 C5 C10 121.1(2) . . ?
C4 C5 C10 122.53(18) . . ?
C7 C6 C5 121.8(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 116.4(2) . . ?
C4 C9 C13 123.19(18) . . ?
C8 C9 C13 120.4(2) . . ?
C5 C10 C12 113.5(2) . . ?
C5 C10 C11 109.7(2) . . ?
C12 C10 C11 110.0(2) . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 111.39(19) . . ?
C9 C13 C14 110.6(2) . . ?
C15 C13 C14 111.2(2) . . ?
C9 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.51(18) . . ?
C21 C16 N2 118.09(19) . . ?
C17 C16 N2 118.40(19) . . ?
C18 C17 C16 116.7(2) . . ?
C18 C17 C22 121.5(2) . . ?
C16 C17 C22 121.78(19) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 116.7(2) . . ?
C16 C21 C25 122.20(18) . . ?
C20 C21 C25 121.1(2) . . ?
C17 C22 C23 111.2(2) . . ?
C17 C22 C24 112.7(2) . . ?
C23 C22 C24 111.2(3) . . ?
C17 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C24 C22 H22 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.9(2) . . ?
C21 C25 C27 112.0(2) . . ?
C26 C25 C27 110.4(3) . . ?
C21 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 111.8(2) . . ?
N3 C28 C30 109.09(17) . . ?
C29 C28 C30 110.85(19) . . ?
N3 C28 H28 108.4 . . ?
C29 C28 H28 108.4 . . ?
C30 C28 H28 108.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 106.5(2) . . ?
O1 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
O1 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C33 C32 C31 105.9(3) . . ?
C33 C32 H32A 110.6 . . ?
C31 C32 H32A 110.6 . . ?
C33 C32 H32B 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
C34 C33 C32 109.6(5) . . ?
C32 C33 C34B 102.8(4) . . ?
C34 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
C34B C33 H33A 76.9 . . ?
C34 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C34B C33 H33B 142.3 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 O1 102.9(5) . . ?
C33 C34 H34A 111.2 . . ?
O1 C34 H34A 111.2 . . ?
C33 C34 H34B 111.2 . . ?
O1 C34 H34B 111.2 . . ?
H34A C34 H34B 109.1 . . ?
O1 C34B C33 103.5(5) . . ?
O1 C34B H34C 111.1 . . ?
C33 C34B H34C 111.1 . . ?
O1 C34B H34D 111.1 . . ?
C33 C34B H34D 111.1 . . ?
H34C C34B H34D 109.0 . . ?
C1 N1 C2 110.47(15) . . ?
C1 N1 C4 124.93(16) . . ?
C2 N1 C4 124.44(15) . . ?
C1 N2 C3 110.80(15) . . ?
C1 N2 C16 124.64(16) . . ?
C3 N2 C16 124.56(15) . . ?
C3 N3 C28 113.91(16) . . ?
C34B O1 C31 110.6(4) . . ?
C31 O1 C34 104.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N3 177.5(2) . . . . ?
N1 C2 C3 N2 -0.8(2) . . . . ?
C9 C4 C5 C6 -1.3(3) . . . . ?
N1 C4 C5 C6 177.74(18) . . . . ?
C9 C4 C5 C10 176.1(2) . . . . ?
N1 C4 C5 C10 -4.9(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C10 C5 C6 C7 -177.3(2) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
C5 C4 C9 C8 1.3(3) . . . . ?
N1 C4 C9 C8 -177.69(17) . . . . ?
C5 C4 C9 C13 -177.98(19) . . . . ?
N1 C4 C9 C13 3.0(3) . . . . ?
C7 C8 C9 C4 -0.3(3) . . . . ?
C7 C8 C9 C13 179.1(2) . . . . ?
C6 C5 C10 C12 -43.6(3) . . . . ?
C4 C5 C10 C12 139.2(2) . . . . ?
C6 C5 C10 C11 79.9(3) . . . . ?
C4 C5 C10 C11 -97.3(2) . . . . ?
C4 C9 C13 C15 -121.3(2) . . . . ?
C8 C9 C13 C15 59.5(3) . . . . ?
C4 C9 C13 C14 114.6(2) . . . . ?
C8 C9 C13 C14 -64.7(3) . . . . ?
C21 C16 C17 C18 2.8(3) . . . . ?
N2 C16 C17 C18 -178.02(19) . . . . ?
C21 C16 C17 C22 -177.5(2) . . . . ?
N2 C16 C17 C22 1.7(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C22 C17 C18 C19 -180.0(2) . . . . ?
C17 C18 C19 C20 -1.8(4) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C17 C16 C21 C20 -3.2(3) . . . . ?
N2 C16 C21 C20 177.58(18) . . . . ?
C17 C16 C21 C25 177.3(2) . . . . ?
N2 C16 C21 C25 -1.9(3) . . . . ?
C19 C20 C21 C16 1.1(3) . . . . ?
C19 C20 C21 C25 -179.4(2) . . . . ?
C18 C17 C22 C23 78.1(3) . . . . ?
C16 C17 C22 C23 -101.6(3) . . . . ?
C18 C17 C22 C24 -47.5(3) . . . . ?
C16 C17 C22 C24 132.7(3) . . . . ?
C16 C21 C25 C26 102.9(3) . . . . ?
C20 C21 C25 C26 -76.6(3) . . . . ?
C16 C21 C25 C27 -133.3(3) . . . . ?
C20 C21 C25 C27 47.2(3) . . . . ?
O1 C31 C32 C33 -0.8(4) . . . . ?
C31 C32 C33 C34 -21.2(6) . . . . ?
C31 C32 C33 C34B 18.9(5) . . . . ?
C32 C33 C34 O1 31.0(6) . . . . ?
C34B C33 C34 O1 -55.2(7) . . . . ?
C34 C33 C34B O1 74.4(8) . . . . ?
C32 C33 C34B O1 -30.9(6) . . . . ?
N2 C1 N1 C2 0.2(2) . . . . ?
N2 C1 N1 C4 175.77(18) . . . . ?
C3 C2 N1 C1 0.4(2) . . . . ?
C3 C2 N1 C4 -175.16(18) . . . . ?
C9 C4 N1 C1 -89.4(3) . . . . ?
C5 C4 N1 C1 91.5(2) . . . . ?
C9 C4 N1 C2 85.6(2) . . . . ?
C5 C4 N1 C2 -93.5(2) . . . . ?
N1 C1 N2 C3 -0.8(2) . . . . ?
N1 C1 N2 C16 178.33(19) . . . . ?
N3 C3 N2 C1 -177.70(19) . . . . ?
C2 C3 N2 C1 1.0(2) . . . . ?
N3 C3 N2 C16 3.2(3) . . . . ?
C2 C3 N2 C16 -178.10(19) . . . . ?
C21 C16 N2 C1 -88.6(2) . . . . ?
C17 C16 N2 C1 92.1(2) . . . . ?
C21 C16 N2 C3 90.4(2) . . . . ?
C17 C16 N2 C3 -88.9(2) . . . . ?
C2 C3 N3 C28 3.2(4) . . . . ?
N2 C3 N3 C28 -178.71(18) . . . . ?
C29 C28 N3 C3 80.8(2) . . . . ?
C30 C28 N3 C3 -156.3(2) . . . . ?
C33 C34B O1 C31 32.5(6) . . . . ?
C33 C34B O1 C34 -55.0(7) . . . . ?
C32 C31 O1 C34B -20.7(5) . . . . ?
C32 C31 O1 C34 18.0(5) . . . . ?
C33 C34 O1 C34B 73.4(9) . . . . ?
C33 C34 O1 C31 -31.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.04
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 965579'

#== END


data_complex8(ImIm)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H45 N3'
_chemical_formula_sum            'C31 H45 N3'
_chemical_formula_weight         459.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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                   10.3078(5)
_cell_length_b                   10.9366(5)
_cell_length_c                   14.0780(7)
_cell_angle_alpha                74.9360(10)
_cell_angle_beta                 78.7450(10)
_cell_angle_gamma                74.2170(10)
_cell_volume                     1461.44(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6683
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9761
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19814
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         30.05
_reflns_number_total             8531
_reflns_number_gt                5542
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0953P)²+0.3676P] 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         8531
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.12131(14) -0.02213(13) 0.30342(11) 0.0239(3) Uani 1 1 d . . .
H1 H 0.0590 -0.0532 0.3576 0.029 Uiso 1 1 calc R . .
C2 C 0.27991(15) -0.01402(13) 0.17145(11) 0.0235(3) Uani 1 1 d . . .
H2 H 0.3440 -0.0409 0.1181 0.028 Uiso 1 1 calc R . .
C3 C 0.24665(14) 0.11138(13) 0.19374(11) 0.0225(3) Uani 1 1 d . . .
C4 C 0.21356(15) -0.22679(13) 0.24817(12) 0.0266(3) Uani 1 1 d . . .
C5 C 0.12265(18) -0.26120(15) 0.20412(13) 0.0331(4) Uani 1 1 d . . .
C6 C 0.1360(2) -0.39485(17) 0.21434(16) 0.0485(5) Uani 1 1 d . . .
H6 H 0.0751 -0.4226 0.1865 0.058 Uiso 1 1 calc R . .
C7 C 0.2346(2) -0.48646(17) 0.26347(19) 0.0574(6) Uani 1 1 d . . .
H7 H 0.2418 -0.5764 0.2686 0.069 Uiso 1 1 calc R . .
C8 C 0.3235(2) -0.44881(16) 0.30547(18) 0.0512(5) Uani 1 1 d . . .
H8 H 0.3911 -0.5135 0.3396 0.061 Uiso 1 1 calc R . .
C9 C 0.31620(17) -0.31710(14) 0.29876(14) 0.0348(4) Uani 1 1 d . . .
C10 C 0.0140(2) -0.16218(18) 0.14804(14) 0.0409(4) Uani 1 1 d . . .
H10 H 0.0243 -0.0732 0.1460 0.049 Uiso 1 1 calc R . .
C11 C -0.1283(2) -0.1735(3) 0.2005(2) 0.0664(7) Uani 1 1 d . . .
H11A H -0.1421 -0.2586 0.2002 0.100 Uiso 1 1 calc R . .
H11B H -0.1967 -0.1044 0.1657 0.100 Uiso 1 1 calc R . .
H11C H -0.1373 -0.1649 0.2692 0.100 Uiso 1 1 calc R . .
C12 C 0.0296(3) -0.1777(3) 0.04145(17) 0.0651(7) Uani 1 1 d . . .
H12A H 0.1188 -0.1652 0.0070 0.098 Uiso 1 1 calc R . .
H12B H -0.0420 -0.1127 0.0070 0.098 Uiso 1 1 calc R . .
H12C H 0.0219 -0.2652 0.0419 0.098 Uiso 1 1 calc R . .
C13 C 0.41225(18) -0.27651(17) 0.34733(15) 0.0420(4) Uani 1 1 d . . .
H13 H 0.4003 -0.1800 0.3246 0.050 Uiso 1 1 calc R . .
C14 C 0.5608(2) -0.3407(3) 0.3164(2) 0.0681(7) Uani 1 1 d . . .
H14A H 0.6204 -0.3079 0.3450 0.102 Uiso 1 1 calc R . .
H14B H 0.5812 -0.3200 0.2439 0.102 Uiso 1 1 calc R . .
H14C H 0.5759 -0.4353 0.3405 0.102 Uiso 1 1 calc R . .
C15 C 0.3780(3) -0.3080(3) 0.45920(19) 0.0668(7) Uani 1 1 d . . .
H15A H 0.2839 -0.2629 0.4780 0.100 Uiso 1 1 calc R . .
H15B H 0.4397 -0.2792 0.4889 0.100 Uiso 1 1 calc R . .
H15C H 0.3881 -0.4021 0.4831 0.100 Uiso 1 1 calc R . .
C16 C 0.07617(14) 0.20005(13) 0.33035(12) 0.0248(3) Uani 1 1 d . . .
C17 C 0.12732(15) 0.19908(15) 0.41543(12) 0.0299(3) Uani 1 1 d . . .
C18 C 0.05722(18) 0.29337(18) 0.46982(14) 0.0395(4) Uani 1 1 d . . .
H18 H 0.0872 0.2932 0.5295 0.047 Uiso 1 1 calc R . .
C19 C -0.05503(18) 0.38652(18) 0.43757(15) 0.0427(4) Uani 1 1 d . . .
H19 H -0.1015 0.4500 0.4751 0.051 Uiso 1 1 calc R . .
C20 C -0.10026(17) 0.38802(16) 0.35112(15) 0.0370(4) Uani 1 1 d . . .
H20 H -0.1764 0.4540 0.3292 0.044 Uiso 1 1 calc R . .
C21 C -0.03635(15) 0.29444(14) 0.29519(12) 0.0284(3) Uani 1 1 d . . .
C22 C 0.25640(17) 0.10290(17) 0.44705(13) 0.0352(4) Uani 1 1 d . . .
H22 H 0.2934 0.0499 0.3954 0.042 Uiso 1 1 calc R . .
C23 C 0.2281(3) 0.0095(3) 0.54472(19) 0.0728(8) Uani 1 1 d . . .
H23A H 0.3130 -0.0529 0.5616 0.109 Uiso 1 1 calc R . .
H23B H 0.1626 -0.0374 0.5387 0.109 Uiso 1 1 calc R . .
H23C H 0.1905 0.0585 0.5971 0.109 Uiso 1 1 calc R . .
C24 C 0.3617(3) 0.1732(3) 0.4491(4) 0.1211(17) Uani 1 1 d . . .
H24A H 0.3937 0.2143 0.3811 0.182 Uiso 1 1 calc R . .
H24B H 0.4384 0.1111 0.4796 0.182 Uiso 1 1 calc R . .
H24C H 0.3217 0.2402 0.4878 0.182 Uiso 1 1 calc R . .
C25 C -0.08793(17) 0.29632(15) 0.20120(13) 0.0343(4) Uani 1 1 d . . .
H25 H -0.0266 0.2233 0.1721 0.041 Uiso 1 1 calc R . .
C26 C -0.0822(4) 0.4209(2) 0.12587(19) 0.0769(9) Uani 1 1 d . . .
H26A H -0.1364 0.4948 0.1542 0.115 Uiso 1 1 calc R . .
H26B H -0.1189 0.4206 0.0668 0.115 Uiso 1 1 calc R . .
H26C H 0.0124 0.4286 0.1075 0.115 Uiso 1 1 calc R . .
C27 C -0.2299(3) 0.2743(4) 0.2220(2) 0.0917(11) Uani 1 1 d . . .
H27A H -0.2916 0.3423 0.2537 0.138 Uiso 1 1 calc R . .
H27B H -0.2300 0.1888 0.2663 0.138 Uiso 1 1 calc R . .
H27C H -0.2604 0.2775 0.1595 0.138 Uiso 1 1 calc R . .
C28 C 0.39388(19) 0.23101(16) 0.07913(14) 0.0384(4) Uani 1 1 d . . .
C29 C 0.3552(3) 0.2151(2) -0.01555(15) 0.0544(6) Uani 1 1 d . . .
H29A H 0.3414 0.1272 -0.0055 0.082 Uiso 1 1 calc R . .
H29B H 0.4283 0.2286 -0.0704 0.082 Uiso 1 1 calc R . .
H29C H 0.2710 0.2793 -0.0315 0.082 Uiso 1 1 calc R . .
C30 C 0.52738(19) 0.1334(2) 0.10476(19) 0.0532(5) Uani 1 1 d . . .
H30A H 0.5501 0.1444 0.1660 0.080 Uiso 1 1 calc R . .
H30B H 0.6006 0.1489 0.0505 0.080 Uiso 1 1 calc R . .
H30C H 0.5166 0.0445 0.1142 0.080 Uiso 1 1 calc R . .
C31 C 0.4162(3) 0.3687(2) 0.0609(2) 0.0665(7) Uani 1 1 d . . .
H31A H 0.3315 0.4329 0.0459 0.100 Uiso 1 1 calc R . .
H31B H 0.4879 0.3814 0.0047 0.100 Uiso 1 1 calc R . .
H31C H 0.4435 0.3800 0.1204 0.100 Uiso 1 1 calc R . .
N1 N 0.20252(12) -0.09025(11) 0.24117(9) 0.0224(3) Uani 1 1 d . . .
N2 N 0.14223(12) 0.09976(11) 0.27665(9) 0.0238(3) Uani 1 1 d . . .
N3 N 0.28395(14) 0.22081(12) 0.16272(10) 0.0301(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3182(19) . ?
C1 N2 1.3524(17) . ?
C1 H1 0.9500 . ?
C2 N1 1.3876(18) . ?
C2 C3 1.4223(18) . ?
C2 H2 0.9500 . ?
C3 N3 1.2977(18) . ?
C3 N2 1.4297(19) . ?
C4 C5 1.394(2) . ?
C4 C9 1.401(2) . ?
C4 N1 1.4450(17) . ?
C5 C6 1.402(2) . ?
C5 C10 1.514(3) . ?
C6 C7 1.370(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.518(3) . ?
C10 C12 1.526(3) . ?
C10 C11 1.530(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.514(3) . ?
C13 C14 1.530(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.396(2) . ?
C16 C21 1.401(2) . ?
C16 N2 1.4359(18) . ?
C17 C18 1.400(2) . ?
C17 C22 1.517(2) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C21 C25 1.513(2) . ?
C22 C24 1.499(3) . ?
C22 C23 1.514(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.501(3) . ?
C25 C27 1.508(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.470(2) . ?
C28 C29 1.527(3) . ?
C28 C31 1.534(2) . ?
C28 C30 1.536(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 108.03(12) . . ?
N1 C1 H1 126.0 . . ?
N2 C1 H1 126.0 . . ?
N1 C2 C3 108.14(13) . . ?
N1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
N3 C3 C2 139.29(14) . . ?
N3 C3 N2 118.40(12) . . ?
C2 C3 N2 102.30(11) . . ?
C5 C4 C9 123.81(13) . . ?
C5 C4 N1 118.53(13) . . ?
C9 C4 N1 117.66(13) . . ?
C4 C5 C6 116.39(16) . . ?
C4 C5 C10 123.10(13) . . ?
C6 C5 C10 120.51(16) . . ?
C7 C6 C5 121.71(18) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 120.30(16) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 121.32(18) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 116.45(16) . . ?
C4 C9 C13 122.51(14) . . ?
C8 C9 C13 121.00(16) . . ?
C5 C10 C12 111.21(17) . . ?
C5 C10 C11 110.97(17) . . ?
C12 C10 C11 109.82(18) . . ?
C5 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C9 110.82(16) . . ?
C15 C13 C14 110.44(18) . . ?
C9 C13 C14 111.39(18) . . ?
C15 C13 H13 108.0 . . ?
C9 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.93(13) . . ?
C17 C16 N2 118.34(13) . . ?
C21 C16 N2 118.73(13) . . ?
C16 C17 C18 117.54(14) . . ?
C16 C17 C22 121.91(14) . . ?
C18 C17 C22 120.53(15) . . ?
C19 C18 C17 120.68(16) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.47(15) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.32(15) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 116.99(15) . . ?
C20 C21 C25 120.78(14) . . ?
C16 C21 C25 122.23(14) . . ?
C24 C22 C23 112.5(2) . . ?
C24 C22 C17 110.55(16) . . ?
C23 C22 C17 111.71(16) . . ?
C24 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C17 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 110.6(2) . . ?
C26 C25 C21 111.27(15) . . ?
C27 C25 C21 111.73(17) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C21 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 112.06(16) . . ?
N3 C28 C31 106.08(14) . . ?
C29 C28 C31 108.32(17) . . ?
N3 C28 C30 111.54(15) . . ?
C29 C28 C30 110.62(17) . . ?
C31 C28 C30 107.99(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 N1 C2 110.43(11) . . ?
C1 N1 C4 124.40(12) . . ?
C2 N1 C4 125.11(12) . . ?
C1 N2 C3 111.03(11) . . ?
C1 N2 C16 123.94(12) . . ?
C3 N2 C16 124.82(11) . . ?
C3 N3 C28 118.15(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N3 176.04(18) . . . . ?
N1 C2 C3 N2 -2.63(15) . . . . ?
C9 C4 C5 C6 1.4(3) . . . . ?
N1 C4 C5 C6 -178.98(15) . . . . ?
C9 C4 C5 C10 -178.81(16) . . . . ?
N1 C4 C5 C10 0.8(2) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C10 C5 C6 C7 179.1(2) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C5 C4 C9 C8 -1.1(3) . . . . ?
N1 C4 C9 C8 179.24(16) . . . . ?
C5 C4 C9 C13 -179.02(17) . . . . ?
N1 C4 C9 C13 1.3(2) . . . . ?
C7 C8 C9 C4 0.6(3) . . . . ?
C7 C8 C9 C13 178.5(2) . . . . ?
C4 C5 C10 C12 121.95(19) . . . . ?
C6 C5 C10 C12 -58.2(2) . . . . ?
C4 C5 C10 C11 -115.5(2) . . . . ?
C6 C5 C10 C11 64.3(2) . . . . ?
C4 C9 C13 C15 106.9(2) . . . . ?
C8 C9 C13 C15 -70.9(2) . . . . ?
C4 C9 C13 C14 -129.68(19) . . . . ?
C8 C9 C13 C14 52.5(3) . . . . ?
C21 C16 C17 C18 3.5(2) . . . . ?
N2 C16 C17 C18 -176.62(14) . . . . ?
C21 C16 C17 C22 -174.64(15) . . . . ?
N2 C16 C17 C22 5.3(2) . . . . ?
C16 C17 C18 C19 -2.5(3) . . . . ?
C22 C17 C18 C19 175.61(17) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
C19 C20 C21 C25 179.31(17) . . . . ?
C17 C16 C21 C20 -1.9(2) . . . . ?
N2 C16 C21 C20 178.14(14) . . . . ?
C17 C16 C21 C25 178.18(15) . . . . ?
N2 C16 C21 C25 -1.7(2) . . . . ?
C16 C17 C22 C24 119.2(3) . . . . ?
C18 C17 C22 C24 -58.8(3) . . . . ?
C16 C17 C22 C23 -114.7(2) . . . . ?
C18 C17 C22 C23 67.3(2) . . . . ?
C20 C21 C25 C26 60.6(3) . . . . ?
C16 C21 C25 C26 -119.5(2) . . . . ?
C20 C21 C25 C27 -63.5(2) . . . . ?
C16 C21 C25 C27 116.3(2) . . . . ?
N2 C1 N1 C2 0.20(16) . . . . ?
N2 C1 N1 C4 177.34(12) . . . . ?
C3 C2 N1 C1 1.65(16) . . . . ?
C3 C2 N1 C4 -175.47(13) . . . . ?
C5 C4 N1 C1 86.23(19) . . . . ?
C9 C4 N1 C1 -94.09(18) . . . . ?
C5 C4 N1 C2 -97.04(18) . . . . ?
C9 C4 N1 C2 82.63(19) . . . . ?
N1 C1 N2 C3 -1.99(17) . . . . ?
N1 C1 N2 C16 -176.95(13) . . . . ?
N3 C3 N2 C1 -176.17(13) . . . . ?
C2 C3 N2 C1 2.85(15) . . . . ?
N3 C3 N2 C16 -1.3(2) . . . . ?
C2 C3 N2 C16 177.75(13) . . . . ?
C17 C16 N2 C1 80.22(18) . . . . ?
C21 C16 N2 C1 -99.85(17) . . . . ?
C17 C16 N2 C3 -94.03(18) . . . . ?
C21 C16 N2 C3 85.89(18) . . . . ?
C2 C3 N3 C28 -0.1(3) . . . . ?
N2 C3 N3 C28 178.40(14) . . . . ?
C29 C28 N3 C3 62.8(2) . . . . ?
C31 C28 N3 C3 -179.16(17) . . . . ?
C30 C28 N3 C3 -61.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 965580'

#== END


data_Complex9

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H52 N3, 4(C4 H8 O), K'
_chemical_formula_sum            'C55 H84 K N3 O4'
_chemical_formula_weight         890.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   23.271(5)
_cell_length_b                   10.689(5)
_cell_length_c                   22.097(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5496(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      66.07

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5903
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Cu-ImuS microfocus tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30001
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         66.63
_reflns_number_total             8960
_reflns_number_gt                7479
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.1266P)²+1.2643P] 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   0.330(13)
_refine_ls_number_reflns         8960
_refine_ls_number_parameters     520
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1975
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61282(14) 0.9809(3) 0.01234(14) 0.0408(7) Uani 1 1 d . . .
C2 C 0.68406(13) 0.9979(3) 0.08541(14) 0.0405(7) Uani 1 1 d . . .
H2 H 0.7213 1.0100 0.1021 0.049 Uiso 1 1 calc R . .
C3 C 0.63438(13) 0.9763(2) 0.11653(14) 0.0350(6) Uani 1 1 d . . .
C4 C 0.71167(16) 1.0204(4) -0.02218(16) 0.0524(8) Uani 1 1 d . . .
C5 C 0.71967(17) 1.1414(4) -0.0437(2) 0.0658(11) Uani 1 1 d . . .
C6 C 0.7637(2) 1.1597(6) -0.0867(2) 0.0924(17) Uani 1 1 d . . .
H6 H 0.7693 1.2403 -0.1038 0.111 Uiso 1 1 calc R . .
C7 C 0.7982(3) 1.0635(8) -0.1041(3) 0.106(2) Uani 1 1 d . . .
H7 H 0.8280 1.0785 -0.1325 0.127 Uiso 1 1 calc R . .
C8 C 0.7904(2) 0.9436(6) -0.0811(2) 0.0844(15) Uani 1 1 d . . .
H8 H 0.8151 0.8777 -0.0938 0.101 Uiso 1 1 calc R . .
C9 C 0.74700(19) 0.9197(5) -0.03971(19) 0.0676(11) Uani 1 1 d . . .
C10 C 0.6821(2) 1.2487(4) -0.0229(2) 0.0771(13) Uani 1 1 d . . .
H10 H 0.6599 1.2201 0.0133 0.093 Uiso 1 1 calc R . .
C11 C 0.7176(4) 1.3621(6) -0.0045(5) 0.149(4) Uani 1 1 d . . .
H11A H 0.7372 1.3962 -0.0401 0.223 Uiso 1 1 calc R . .
H11B H 0.7463 1.3370 0.0257 0.223 Uiso 1 1 calc R . .
H11C H 0.6924 1.4261 0.0129 0.223 Uiso 1 1 calc R . .
C12 C 0.6402(3) 1.2850(7) -0.0707(3) 0.114(2) Uani 1 1 d . . .
H12A H 0.6609 1.3173 -0.1060 0.170 Uiso 1 1 calc R . .
H12B H 0.6144 1.3499 -0.0550 0.170 Uiso 1 1 calc R . .
H12C H 0.6176 1.2116 -0.0826 0.170 Uiso 1 1 calc R . .
C13 C 0.7360(2) 0.7896(4) -0.0152(2) 0.0805(13) Uani 1 1 d . . .
H13 H 0.7192 0.7988 0.0263 0.097 Uiso 1 1 calc R . .
C14 C 0.6913(3) 0.7212(6) -0.0548(3) 0.115(2) Uani 1 1 d . . .
H14A H 0.6572 0.7740 -0.0596 0.173 Uiso 1 1 calc R . .
H14B H 0.6804 0.6423 -0.0353 0.173 Uiso 1 1 calc R . .
H14C H 0.7080 0.7038 -0.0946 0.173 Uiso 1 1 calc R . .
C15 C 0.7907(3) 0.7129(6) -0.0096(4) 0.122(2) Uani 1 1 d . . .
H15A H 0.8061 0.6957 -0.0500 0.183 Uiso 1 1 calc R . .
H15B H 0.7821 0.6338 0.0109 0.183 Uiso 1 1 calc R . .
H15C H 0.8191 0.7598 0.0140 0.183 Uiso 1 1 calc R . .
C16 C 0.53293(13) 0.9458(3) 0.08478(14) 0.0378(6) Uani 1 1 d . . .
C17 C 0.51139(15) 0.8235(3) 0.08219(16) 0.0494(8) Uani 1 1 d . . .
C18 C 0.45343(17) 0.8052(4) 0.09742(19) 0.0613(10) Uani 1 1 d . . .
H18 H 0.4377 0.7232 0.0968 0.074 Uiso 1 1 calc R . .
C19 C 0.41880(17) 0.9056(4) 0.1134(2) 0.0623(10) Uani 1 1 d . . .
H19 H 0.3794 0.8921 0.1226 0.075 Uiso 1 1 calc R . .
C20 C 0.44123(15) 1.0248(4) 0.11618(19) 0.0568(9) Uani 1 1 d . . .
H20 H 0.4173 1.0923 0.1282 0.068 Uiso 1 1 calc R . .
C21 C 0.49882(14) 1.0478(3) 0.10156(15) 0.0462(7) Uani 1 1 d . . .
C22 C 0.54894(19) 0.7149(3) 0.0628(2) 0.0651(11) Uani 1 1 d . . .
H22 H 0.5895 0.7456 0.0620 0.078 Uiso 1 1 calc R . .
C23 C 0.5462(3) 0.6078(4) 0.1081(3) 0.0948(17) Uani 1 1 d . . .
H23A H 0.5086 0.5667 0.1054 0.142 Uiso 1 1 calc R . .
H23B H 0.5516 0.6406 0.1491 0.142 Uiso 1 1 calc R . .
H23C H 0.5766 0.5471 0.0990 0.142 Uiso 1 1 calc R . .
C24 C 0.5339(3) 0.6730(5) -0.0003(3) 0.107(2) Uani 1 1 d . . .
H24A H 0.4941 0.6434 -0.0012 0.161 Uiso 1 1 calc R . .
H24B H 0.5596 0.6050 -0.0125 0.161 Uiso 1 1 calc R . .
H24C H 0.5382 0.7434 -0.0284 0.161 Uiso 1 1 calc R . .
C25 C 0.52359(15) 1.1786(3) 0.10290(18) 0.0524(9) Uani 1 1 d . . .
H25 H 0.5657 1.1706 0.1110 0.063 Uiso 1 1 calc R . .
C26 C 0.4985(2) 1.2616(4) 0.1523(2) 0.0669(11) Uani 1 1 d . . .
H26A H 0.4577 1.2767 0.1440 0.100 Uiso 1 1 calc R . .
H26B H 0.5191 1.3416 0.1530 0.100 Uiso 1 1 calc R . .
H26C H 0.5026 1.2200 0.1916 0.100 Uiso 1 1 calc R . .
C27 C 0.5169(2) 1.2402(4) 0.0416(2) 0.0718(12) Uani 1 1 d . . .
H27A H 0.5361 1.1892 0.0108 0.108 Uiso 1 1 calc R . .
H27B H 0.5342 1.3237 0.0426 0.108 Uiso 1 1 calc R . .
H27C H 0.4760 1.2474 0.0317 0.108 Uiso 1 1 calc R . .
C28 C 0.66763(13) 0.9761(3) 0.21451(14) 0.0399(7) Uani 1 1 d . . .
C29 C 0.67707(15) 1.0883(3) 0.24693(16) 0.0505(8) Uani 1 1 d . . .
C30 C 0.72093(18) 1.0960(4) 0.2893(2) 0.0644(10) Uani 1 1 d . . .
H30 H 0.7266 1.1717 0.3110 0.077 Uiso 1 1 calc R . .
C31 C 0.75642(18) 0.9952(5) 0.3005(2) 0.0684(11) Uani 1 1 d . . .
H31 H 0.7862 1.0011 0.3298 0.082 Uiso 1 1 calc R . .
C32 C 0.74818(17) 0.8851(4) 0.26853(19) 0.0622(10) Uani 1 1 d . . .
H32 H 0.7726 0.8157 0.2761 0.075 Uiso 1 1 calc R . .
C33 C 0.70471(15) 0.8742(3) 0.22544(16) 0.0497(8) Uani 1 1 d . . .
C34 C 0.63943(18) 1.2019(3) 0.2341(2) 0.0638(10) Uani 1 1 d . . .
H34 H 0.6028 1.1685 0.2167 0.077 Uiso 1 1 calc R . .
C35 C 0.6227(5) 1.2773(9) 0.2882(4) 0.161(4) Uani 1 1 d . . .
H35A H 0.6537 1.3357 0.2982 0.242 Uiso 1 1 calc R . .
H35B H 0.6158 1.2214 0.3225 0.242 Uiso 1 1 calc R . .
H35C H 0.5875 1.3244 0.2792 0.242 Uiso 1 1 calc R . .
C36 C 0.6659(3) 1.2845(5) 0.1849(3) 0.1058(19) Uani 1 1 d . . .
H36A H 0.6383 1.3490 0.1729 0.159 Uiso 1 1 calc R . .
H36B H 0.6757 1.2330 0.1497 0.159 Uiso 1 1 calc R . .
H36C H 0.7008 1.3244 0.2007 0.159 Uiso 1 1 calc R . .
C37 C 0.69598(19) 0.7517(4) 0.19187(17) 0.0598(10) Uani 1 1 d . . .
H37 H 0.6687 0.7688 0.1579 0.072 Uiso 1 1 calc R . .
C38 C 0.7507(3) 0.7001(6) 0.1640(3) 0.1042(19) Uani 1 1 d . . .
H38A H 0.7761 0.6696 0.1961 0.156 Uiso 1 1 calc R . .
H38B H 0.7702 0.7665 0.1412 0.156 Uiso 1 1 calc R . .
H38C H 0.7411 0.6311 0.1366 0.156 Uiso 1 1 calc R . .
C39 C 0.6674(3) 0.6572(5) 0.2330(3) 0.1070(19) Uani 1 1 d . . .
H39A H 0.6922 0.6413 0.2681 0.161 Uiso 1 1 calc R . .
H39B H 0.6612 0.5790 0.2109 0.161 Uiso 1 1 calc R . .
H39C H 0.6304 0.6902 0.2469 0.161 Uiso 1 1 calc R . .
C40 C 0.6110(3) 0.8946(9) 0.3729(3) 0.1237(11) Uani 1 1 d . . .
H40A H 0.6128 0.8021 0.3726 0.148 Uiso 1 1 calc R . .
H40B H 0.6432 0.9277 0.3484 0.148 Uiso 1 1 calc R . .
C41 C 0.6139(3) 0.9412(9) 0.4332(3) 0.1237(11) Uani 1 1 d . . .
H41A H 0.6109 0.8709 0.4622 0.148 Uiso 1 1 calc R . .
H41B H 0.6513 0.9833 0.4398 0.148 Uiso 1 1 calc R . .
C42 C 0.5688(3) 1.0264(9) 0.4431(3) 0.1237(11) Uani 1 1 d . . .
H42A H 0.5833 1.1134 0.4414 0.148 Uiso 1 1 calc R . .
H42B H 0.5513 1.0123 0.4834 0.148 Uiso 1 1 calc R . .
C43 C 0.5280(3) 1.0059(10) 0.3969(3) 0.1237(11) Uani 1 1 d . . .
H43A H 0.5134 1.0866 0.3812 0.148 Uiso 1 1 calc R . .
H43B H 0.4951 0.9570 0.4126 0.148 Uiso 1 1 calc R . .
C44 C 0.3986(6) 0.9577(16) 0.3204(10) 0.125(2) Uani 0.50 1 d P A 1
H44A H 0.4084 0.9811 0.3626 0.150 Uiso 0.50 1 calc PR A 1
H44B H 0.4082 0.8684 0.3144 0.150 Uiso 0.50 1 calc PR A 1
C45 C 0.3385(6) 0.9790(15) 0.3091(9) 0.125(2) Uani 0.50 1 d P A 1
H45A H 0.3244 0.9218 0.2771 0.150 Uiso 0.50 1 calc PR A 1
H45B H 0.3158 0.9645 0.3463 0.150 Uiso 0.50 1 calc PR A 1
C46 C 0.3337(8) 1.0941(19) 0.2918(10) 0.125(2) Uani 0.50 1 d P A 1
H46A H 0.3168 1.1446 0.3248 0.150 Uiso 0.50 1 calc PR A 1
H46B H 0.3077 1.0989 0.2564 0.150 Uiso 0.50 1 calc PR A 1
C47 C 0.3929(7) 1.1474(17) 0.2748(11) 0.125(2) Uani 0.50 1 d P A 1
H47A H 0.3940 1.1790 0.2327 0.150 Uiso 0.50 1 calc PR A 1
H47B H 0.4057 1.2137 0.3031 0.150 Uiso 0.50 1 calc PR A 1
C44B C 0.3703(6) 0.9523(16) 0.2776(10) 0.125(2) Uani 0.50 1 d P A 2
H44C H 0.3709 0.8910 0.2440 0.150 Uiso 0.50 1 calc PR A 2
H44D H 0.3601 0.9099 0.3159 0.150 Uiso 0.50 1 calc PR A 2
C45B C 0.3312(7) 1.0638(16) 0.2642(10) 0.125(2) Uani 0.50 1 d P A 2
H45C H 0.3280 1.0790 0.2202 0.150 Uiso 0.50 1 calc PR A 2
H45D H 0.2924 1.0512 0.2814 0.150 Uiso 0.50 1 calc PR A 2
C46B C 0.3610(7) 1.1653(17) 0.2942(9) 0.125(2) Uani 0.50 1 d P A 2
H46C H 0.3586 1.2417 0.2690 0.150 Uiso 0.50 1 calc PR A 2
H46D H 0.3422 1.1831 0.3335 0.150 Uiso 0.50 1 calc PR A 2
C47B C 0.4159(6) 1.1360(17) 0.3035(10) 0.125(2) Uani 0.50 1 d P A 2
H47C H 0.4408 1.1987 0.2836 0.150 Uiso 0.50 1 calc PR A 2
H47D H 0.4242 1.1377 0.3475 0.150 Uiso 0.50 1 calc PR A 2
C48 C 0.4339(11) 0.6328(19) 0.2533(12) 0.141(2) Uani 0.50 1 d P A 1
H48A H 0.4018 0.6875 0.2662 0.169 Uiso 0.50 1 calc PR A 1
H48B H 0.4335 0.6243 0.2087 0.169 Uiso 0.50 1 calc PR A 1
C49 C 0.4320(10) 0.5106(19) 0.2837(10) 0.141(2) Uani 0.50 1 d P A 1
H49A H 0.4372 0.4444 0.2528 0.169 Uiso 0.50 1 calc PR A 1
H49B H 0.3935 0.4994 0.3018 0.169 Uiso 0.50 1 calc PR A 1
C50 C 0.4756(11) 0.493(2) 0.3315(12) 0.141(2) Uani 0.50 1 d P A 1
H50A H 0.4941 0.4096 0.3284 0.169 Uiso 0.50 1 calc PR A 1
H50B H 0.4587 0.5026 0.3723 0.169 Uiso 0.50 1 calc PR A 1
C51 C 0.5185(10) 0.5993(17) 0.3170(11) 0.141(2) Uani 0.50 1 d P A 1
H51A H 0.5289 0.6452 0.3543 0.169 Uiso 0.50 1 calc PR A 1
H51B H 0.5540 0.5650 0.2987 0.169 Uiso 0.50 1 calc PR A 1
C48B C 0.4490(11) 0.602(2) 0.2629(12) 0.141(2) Uani 0.50 1 d P A 2
H48C H 0.4537 0.5719 0.2209 0.169 Uiso 0.50 1 calc PR A 2
H48D H 0.4116 0.6462 0.2657 0.169 Uiso 0.50 1 calc PR A 2
C49B C 0.4492(11) 0.4943(19) 0.3050(11) 0.141(2) Uani 0.50 1 d P A 2
H49C H 0.4112 0.4850 0.3246 0.169 Uiso 0.50 1 calc PR A 2
H49D H 0.4582 0.4160 0.2830 0.169 Uiso 0.50 1 calc PR A 2
C50B C 0.4919(11) 0.520(2) 0.3484(11) 0.141(2) Uani 0.50 1 d P A 2
H50C H 0.5253 0.4642 0.3430 0.169 Uiso 0.50 1 calc PR A 2
H50D H 0.4766 0.5092 0.3899 0.169 Uiso 0.50 1 calc PR A 2
C51B C 0.5085(11) 0.6500(16) 0.3384(11) 0.141(2) Uani 0.50 1 d P A 2
H51C H 0.5506 0.6602 0.3428 0.169 Uiso 0.50 1 calc PR A 2
H51D H 0.4890 0.7058 0.3677 0.169 Uiso 0.50 1 calc PR A 2
C52 C 0.8313(5) 1.1934(13) 0.1279(6) 0.1814(18) Uani 1 1 d . . .
H52A H 0.8582 1.2574 0.1436 0.218 Uiso 1 1 calc R . .
H52B H 0.7920 1.2290 0.1293 0.218 Uiso 1 1 calc R . .
C53 C 0.8334(5) 1.0972(13) 0.1616(6) 0.1814(18) Uani 1 1 d . . .
H53A H 0.7941 1.0673 0.1710 0.218 Uiso 1 1 calc R . .
H53B H 0.8532 1.1171 0.2001 0.218 Uiso 1 1 calc R . .
C54 C 0.8660(5) 0.9997(13) 0.1274(6) 0.1814(18) Uani 1 1 d . . .
H54A H 0.9048 0.9895 0.1451 0.218 Uiso 1 1 calc R . .
H54B H 0.8457 0.9184 0.1300 0.218 Uiso 1 1 calc R . .
C55 C 0.8703(5) 1.0371(13) 0.0673(6) 0.1814(18) Uani 1 1 d . . .
H55A H 0.8482 0.9802 0.0407 0.218 Uiso 1 1 calc R . .
H55B H 0.9109 1.0376 0.0540 0.218 Uiso 1 1 calc R . .
N1 N 0.66920(11) 0.9989(2) 0.02310(12) 0.0414(6) Uani 1 1 d . . .
N2 N 0.59168(11) 0.9674(2) 0.07075(11) 0.0356(5) Uani 1 1 d . . .
N3 N 0.62000(11) 0.9654(2) 0.17541(11) 0.0393(6) Uani 1 1 d . . .
O1 O 0.55724(19) 0.9369(6) 0.34934(18) 0.1237(11) Uani 1 1 d . . .
O2 O 0.42703(15) 1.0270(5) 0.2824(2) 0.1050(13) Uani 1 1 d . . .
O3 O 0.4903(2) 0.6794(5) 0.2759(2) 0.1235(16) Uani 1 1 d . . .
O4 O 0.8459(3) 1.1648(9) 0.0658(4) 0.1814(18) Uani 1 1 d . . .
K1 K 0.52095(3) 0.91046(8) 0.23417(4) 0.0582(2) Uani 1 1 d . A .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.347(4) . ?
C1 N2 1.389(4) . ?
C2 C3 1.365(4) . ?
C2 N1 1.420(4) . ?
C2 H2 0.9500 . ?
C3 N3 1.349(4) . ?
C3 N2 1.421(4) . ?
C4 C5 1.391(6) . ?
C4 C9 1.409(6) . ?
C4 N1 1.425(4) . ?
C5 C6 1.410(7) . ?
C5 C10 1.514(7) . ?
C6 C7 1.360(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.514(7) . ?
C10 C12 1.489(8) . ?
C10 C11 1.523(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.520(8) . ?
C13 C14 1.543(9) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.399(5) . ?
C16 C17 1.401(4) . ?
C16 N2 1.421(4) . ?
C16 K1 3.334(3) . ?
C17 C18 1.404(5) . ?
C17 C22 1.515(5) . ?
C17 K1 3.492(4) . ?
C18 C19 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(5) . ?
C20 K1 3.425(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.513(5) . ?
C21 K1 3.318(3) . ?
C22 C24 1.507(8) . ?
C22 C23 1.522(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.514(6) . ?
C25 C26 1.522(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.410(4) . ?
C28 C33 1.410(5) . ?
C28 C29 1.414(5) . ?
C28 K1 3.512(3) . ?
C29 C30 1.388(5) . ?
C29 C34 1.524(5) . ?
C30 C31 1.380(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(5) . ?
C32 H32 0.9500 . ?
C33 C37 1.519(5) . ?
C34 C35 1.494(8) . ?
C34 C36 1.529(8) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.513(7) . ?
C37 C38 1.518(7) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.425(9) . ?
C40 O1 1.428(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.406(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.413(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O1 1.453(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O2 1.301(17) . ?
C44 C45 1.439(19) . ?
C44 K1 3.463(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.29(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.54(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O2 1.521(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C44B C45B 1.53(2) . ?
C44B O2 1.548(16) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.45(2) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.33(2) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B O2 1.281(18) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48 C49 1.47(2) . ?
C48 O3 1.49(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.48(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.55(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O3 1.41(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C48B O3 1.30(3) . ?
C48B C49B 1.48(2) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.41(3) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.45(3) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B O3 1.48(2) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52 C53 1.271(15) . ?
C52 O4 1.447(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.493(17) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.391(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 O4 1.479(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N3 K1 2.710(3) . ?
O1 K1 2.696(4) . ?
O2 K1 2.732(4) . ?
O3 K1 2.732(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
N1 C1 N2 101.3(3) . . ?
C3 C2 N1 106.5(3) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
N3 C3 C2 135.3(3) . . ?
N3 C3 N2 120.5(3) . . ?
C2 C3 N2 104.2(3) . . ?
C5 C4 C9 122.6(4) . . ?
C5 C4 N1 118.9(3) . . ?
C9 C4 N1 118.3(3) . . ?
C4 C5 C6 117.1(5) . . ?
C4 C5 C10 121.6(3) . . ?
C6 C5 C10 121.3(4) . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 121.1(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 117.8(4) . . ?
C8 C9 C13 121.9(4) . . ?
C4 C9 C13 120.3(4) . . ?
C12 C10 C5 111.1(5) . . ?
C12 C10 C11 109.8(5) . . ?
C5 C10 C11 111.7(4) . . ?
C12 C10 H10 108.0 . . ?
C5 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 112.5(5) . . ?
C9 C13 C14 110.3(5) . . ?
C15 C13 C14 110.8(5) . . ?
C9 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 122.3(3) . . ?
C21 C16 N2 118.5(3) . . ?
C17 C16 N2 119.2(3) . . ?
C21 C16 K1 77.20(18) . . ?
C17 C16 K1 84.55(19) . . ?
N2 C16 K1 108.35(18) . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 C22 121.3(3) . . ?
C18 C17 C22 121.0(3) . . ?
C16 C17 K1 71.92(18) . . ?
C18 C17 K1 82.4(2) . . ?
C22 C17 K1 116.0(2) . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.0(4) . . ?
C19 C20 K1 84.8(2) . . ?
C21 C20 K1 73.7(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
K1 C20 H20 112.1 . . ?
C16 C21 C20 117.9(3) . . ?
C16 C21 C25 120.6(3) . . ?
C20 C21 C25 121.5(3) . . ?
C16 C21 K1 78.52(18) . . ?
C20 C21 K1 82.4(2) . . ?
C25 C21 K1 109.4(2) . . ?
C24 C22 C17 110.8(4) . . ?
C24 C22 C23 112.1(4) . . ?
C17 C22 C23 111.5(4) . . ?
C24 C22 H22 107.4 . . ?
C17 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 110.2(3) . . ?
C21 C25 C26 114.0(3) . . ?
C27 C25 C26 110.4(3) . . ?
C21 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C33 121.6(3) . . ?
N3 C28 C29 120.1(3) . . ?
C33 C28 C29 118.2(3) . . ?
N3 C28 K1 45.22(14) . . ?
C33 C28 K1 114.8(2) . . ?
C29 C28 K1 104.9(2) . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 C34 120.1(3) . . ?
C28 C29 C34 119.5(3) . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.3(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 121.3(4) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 119.8(3) . . ?
C32 C33 C37 120.2(3) . . ?
C28 C33 C37 120.0(3) . . ?
C35 C34 C29 115.5(5) . . ?
C35 C34 C36 111.2(6) . . ?
C29 C34 C36 111.1(4) . . ?
C35 C34 H34 106.1 . . ?
C29 C34 H34 106.1 . . ?
C36 C34 H34 106.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 111.7(5) . . ?
C39 C37 C33 109.9(4) . . ?
C38 C37 C33 113.5(4) . . ?
C39 C37 H37 107.1 . . ?
C38 C37 H37 107.1 . . ?
C33 C37 H37 107.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 O1 105.8(6) . . ?
C41 C40 H40A 110.6 . . ?
O1 C40 H40A 110.6 . . ?
C41 C40 H40B 110.6 . . ?
O1 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
C42 C41 C40 109.6(6) . . ?
C42 C41 H41A 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 C43 106.8(7) . . ?
C41 C42 H42A 110.4 . . ?
C43 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
C43 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 O1 106.6(5) . . ?
C42 C43 H43A 110.4 . . ?
O1 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
O1 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
O2 C44 C45 106.9(15) . . ?
O2 C44 K1 46.3(6) . . ?
C45 C44 K1 136.5(14) . . ?
O2 C44 H44A 110.3 . . ?
C45 C44 H44A 110.3 . . ?
K1 C44 H44A 111.4 . . ?
O2 C44 H44B 110.3 . . ?
C45 C44 H44B 110.3 . . ?
K1 C44 H44B 66.4 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 C44 106.6(16) . . ?
C46 C45 H45A 110.4 . . ?
C44 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
C44 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 110.3(15) . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
O2 C47 C46 97.3(13) . . ?
O2 C47 H47A 112.3 . . ?
C46 C47 H47A 112.3 . . ?
O2 C47 H47B 112.3 . . ?
C46 C47 H47B 112.3 . . ?
H47A C47 H47B 109.9 . . ?
C45B C44B O2 96.8(12) . . ?
C45B C44B H44C 112.4 . . ?
O2 C44B H44C 112.4 . . ?
C45B C44B H44D 112.4 . . ?
O2 C44B H44D 112.4 . . ?
H44C C44B H44D 110.0 . . ?
C46B C45B C44B 102.3(14) . . ?
C46B C45B H45C 111.3 . . ?
C44B C45B H45C 111.3 . . ?
C46B C45B H45D 111.3 . . ?
C44B C45B H45D 111.3 . . ?
H45C C45B H45D 109.2 . . ?
C47B C46B C45B 110.6(16) . . ?
C47B C46B H46C 109.5 . . ?
C45B C46B H46C 109.5 . . ?
C47B C46B H46D 109.5 . . ?
C45B C46B H46D 109.5 . . ?
H46C C46B H46D 108.1 . . ?
O2 C47B C46B 110.6(16) . . ?
O2 C47B H47C 109.5 . . ?
C46B C47B H47C 109.5 . . ?
O2 C47B H47D 109.5 . . ?
C46B C47B H47D 109.5 . . ?
H47C C47B H47D 108.1 . . ?
C49 C48 O3 99.8(14) . . ?
C49 C48 H48A 111.8 . . ?
O3 C48 H48A 111.8 . . ?
C49 C48 H48B 111.8 . . ?
O3 C48 H48B 111.8 . . ?
H48A C48 H48B 109.5 . . ?
C48 C49 C50 114.9(17) . . ?
C48 C49 H49A 108.5 . . ?
C50 C49 H49A 108.5 . . ?
C48 C49 H49B 108.5 . . ?
C50 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 C51 101.5(16) . . ?
C49 C50 H50A 111.5 . . ?
C51 C50 H50A 111.5 . . ?
C49 C50 H50B 111.5 . . ?
C51 C50 H50B 111.5 . . ?
H50A C50 H50B 109.3 . . ?
O3 C51 C50 106.3(17) . . ?
O3 C51 H51A 110.5 . . ?
C50 C51 H51A 110.5 . . ?
O3 C51 H51B 110.5 . . ?
C50 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
O3 C48B C49B 110.7(18) . . ?
O3 C48B H48C 109.5 . . ?
C49B C48B H48C 109.5 . . ?
O3 C48B H48D 109.5 . . ?
C49B C48B H48D 109.5 . . ?
H48C C48B H48D 108.1 . . ?
C50B C49B C48B 106.0(17) . . ?
C50B C49B H49C 110.5 . . ?
C48B C49B H49C 110.5 . . ?
C50B C49B H49D 110.5 . . ?
C48B C49B H49D 110.5 . . ?
H49C C49B H49D 108.7 . . ?
C49B C50B C51B 105.8(17) . . ?
C49B C50B H50C 110.6 . . ?
C51B C50B H50C 110.6 . . ?
C49B C50B H50D 110.6 . . ?
C51B C50B H50D 110.6 . . ?
H50C C50B H50D 108.7 . . ?
C50B C51B O3 105.6(16) . . ?
C50B C51B H51C 110.6 . . ?
O3 C51B H51C 110.6 . . ?
C50B C51B H51D 110.6 . . ?
O3 C51B H51D 110.6 . . ?
H51C C51B H51D 108.8 . . ?
C53 C52 O4 112.1(13) . . ?
C53 C52 H52A 109.2 . . ?
O4 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
O4 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 C54 106.8(14) . . ?
C52 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C55 C54 C53 108.6(12) . . ?
C55 C54 H54A 110.0 . . ?
C53 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C54 C55 O4 105.0(12) . . ?
C54 C55 H55A 110.7 . . ?
O4 C55 H55A 110.7 . . ?
C54 C55 H55B 110.7 . . ?
O4 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
C1 N1 C2 114.0(2) . . ?
C1 N1 C4 125.1(3) . . ?
C2 N1 C4 120.9(3) . . ?
C1 N2 C16 124.1(3) . . ?
C1 N2 C3 114.0(3) . . ?
C16 N2 C3 121.9(2) . . ?
C3 N3 C28 112.9(2) . . ?
C3 N3 K1 133.79(19) . . ?
C28 N3 K1 113.11(18) . . ?
C40 O1 C43 107.9(5) . . ?
C40 O1 K1 125.8(4) . . ?
C43 O1 K1 126.1(4) . . ?
C47B O2 C44 100.3(12) . . ?
C44 O2 C47 106.7(10) . . ?
C47B O2 C44B 108.7(9) . . ?
C44 O2 C44B 46.9(11) . . ?
C47 O2 C44B 89.0(9) . . ?
C47B O2 K1 135.9(7) . . ?
C44 O2 K1 113.5(7) . . ?
C47 O2 K1 139.5(8) . . ?
C44B O2 K1 114.9(7) . . ?
C48B O3 C51 95.8(11) . . ?
C48B O3 C51B 106.5(12) . . ?
C51 O3 C48 115.0(11) . . ?
C51B O3 C48 119.6(13) . . ?
C48B O3 K1 133.9(8) . . ?
C51 O3 K1 130.2(9) . . ?
C51B O3 K1 115.6(8) . . ?
C48 O3 K1 114.8(7) . . ?
C52 O4 C55 105.3(9) . . ?
O1 K1 N3 99.39(12) . . ?
O1 K1 O3 81.84(18) . . ?
N3 K1 O3 125.45(13) . . ?
O1 K1 O2 80.48(14) . . ?
N3 K1 O2 140.21(12) . . ?
O3 K1 O2 94.11(16) . . ?
O1 K1 C21 146.71(15) . . ?
N3 K1 C21 67.23(8) . . ?
O3 K1 C21 131.13(14) . . ?
O2 K1 C21 91.06(12) . . ?
O1 K1 C16 153.69(12) . . ?
N3 K1 C16 55.25(8) . . ?
O3 K1 C16 117.28(13) . . ?
O2 K1 C16 113.67(11) . . ?
C21 K1 C16 24.28(8) . . ?
O1 K1 C20 148.28(14) . . ?
N3 K1 C20 91.07(9) . . ?
O3 K1 C20 115.98(14) . . ?
O2 K1 C20 72.60(12) . . ?
C21 K1 C20 23.90(9) . . ?
C16 K1 C20 41.52(9) . . ?
O1 K1 C44 73.9(3) . . ?
N3 K1 C44 158.6(3) . . ?
O3 K1 C44 74.4(3) . . ?
O2 K1 C44 20.1(3) . . ?
C21 K1 C44 107.1(3) . . ?
C16 K1 C44 126.7(3) . . ?
C20 K1 C44 85.5(3) . . ?
O1 K1 C17 162.89(12) . . ?
N3 K1 C17 69.58(8) . . ?
O3 K1 C17 93.86(14) . . ?
O2 K1 C17 116.45(12) . . ?
C21 K1 C17 42.12(8) . . ?
C16 K1 C17 23.53(8) . . ?
C20 K1 C17 47.80(9) . . ?
C44 K1 C17 121.1(3) . . ?
O1 K1 C28 77.96(11) . . ?
N3 K1 C28 21.67(7) . . ?
O3 K1 C28 118.44(13) . . ?
O2 K1 C28 137.29(12) . . ?
C21 K1 C28 87.32(8) . . ?
C16 K1 C28 76.92(7) . . ?
C20 K1 C28 111.17(8) . . ?
C44 K1 C28 146.9(3) . . ?
C17 K1 C28 89.78(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N3 -179.7(3) . . . . ?
N1 C2 C3 N2 -1.0(3) . . . . ?
C9 C4 C5 C6 2.8(7) . . . . ?
N1 C4 C5 C6 177.5(4) . . . . ?
C9 C4 C5 C10 -178.4(4) . . . . ?
N1 C4 C5 C10 -3.7(6) . . . . ?
C4 C5 C6 C7 -2.8(8) . . . . ?
C10 C5 C6 C7 178.4(5) . . . . ?
C5 C6 C7 C8 1.3(10) . . . . ?
C6 C7 C8 C9 0.1(10) . . . . ?
C7 C8 C9 C4 -0.1(8) . . . . ?
C7 C8 C9 C13 177.9(5) . . . . ?
C5 C4 C9 C8 -1.4(7) . . . . ?
N1 C4 C9 C8 -176.2(4) . . . . ?
C5 C4 C9 C13 -179.5(4) . . . . ?
N1 C4 C9 C13 5.8(6) . . . . ?
C4 C5 C10 C12 -105.2(5) . . . . ?
C6 C5 C10 C12 73.6(6) . . . . ?
C4 C5 C10 C11 131.8(6) . . . . ?
C6 C5 C10 C11 -49.4(7) . . . . ?
C8 C9 C13 C15 32.7(7) . . . . ?
C4 C9 C13 C15 -149.3(5) . . . . ?
C8 C9 C13 C14 -91.5(6) . . . . ?
C4 C9 C13 C14 86.5(5) . . . . ?
C21 C16 C17 C18 -0.3(5) . . . . ?
N2 C16 C17 C18 178.8(3) . . . . ?
K1 C16 C17 C18 70.8(3) . . . . ?
C21 C16 C17 C22 178.9(3) . . . . ?
N2 C16 C17 C22 -2.0(5) . . . . ?
K1 C16 C17 C22 -110.0(3) . . . . ?
C21 C16 C17 K1 -71.1(3) . . . . ?
N2 C16 C17 K1 108.0(3) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C22 C17 C18 C19 -178.2(4) . . . . ?
K1 C17 C18 C19 66.0(4) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
C18 C19 C20 C21 1.5(6) . . . . ?
C18 C19 C20 K1 -66.0(4) . . . . ?
C17 C16 C21 C20 0.1(5) . . . . ?
N2 C16 C21 C20 -179.0(3) . . . . ?
K1 C16 C21 C20 -74.9(3) . . . . ?
C17 C16 C21 C25 -179.1(3) . . . . ?
N2 C16 C21 C25 1.8(4) . . . . ?
K1 C16 C21 C25 105.9(3) . . . . ?
C17 C16 C21 K1 75.0(3) . . . . ?
N2 C16 C21 K1 -104.1(2) . . . . ?
C19 C20 C21 C16 -0.7(5) . . . . ?
K1 C20 C21 C16 72.7(3) . . . . ?
C19 C20 C21 C25 178.5(4) . . . . ?
K1 C20 C21 C25 -108.1(3) . . . . ?
C19 C20 C21 K1 -73.4(4) . . . . ?
C16 C17 C22 C24 -105.5(4) . . . . ?
C18 C17 C22 C24 73.7(5) . . . . ?
K1 C17 C22 C24 170.7(3) . . . . ?
C16 C17 C22 C23 128.9(4) . . . . ?
C18 C17 C22 C23 -51.9(5) . . . . ?
K1 C17 C22 C23 45.1(4) . . . . ?
C16 C21 C25 C27 88.9(4) . . . . ?
C20 C21 C25 C27 -90.3(4) . . . . ?
K1 C21 C25 C27 176.8(2) . . . . ?
C16 C21 C25 C26 -146.4(3) . . . . ?
C20 C21 C25 C26 34.4(5) . . . . ?
K1 C21 C25 C26 -58.5(3) . . . . ?
N3 C28 C29 C30 174.5(3) . . . . ?
C33 C28 C29 C30 -1.5(5) . . . . ?
K1 C28 C29 C30 128.0(3) . . . . ?
N3 C28 C29 C34 -6.7(5) . . . . ?
C33 C28 C29 C34 177.3(3) . . . . ?
K1 C28 C29 C34 -53.2(4) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
C34 C29 C30 C31 -178.3(4) . . . . ?
C29 C30 C31 C32 0.4(7) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C31 C32 C33 C28 -1.0(6) . . . . ?
C31 C32 C33 C37 -178.9(4) . . . . ?
N3 C28 C33 C32 -174.2(3) . . . . ?
C29 C28 C33 C32 1.8(5) . . . . ?
K1 C28 C33 C32 -123.0(3) . . . . ?
N3 C28 C33 C37 3.7(5) . . . . ?
C29 C28 C33 C37 179.7(3) . . . . ?
K1 C28 C33 C37 54.9(4) . . . . ?
C30 C29 C34 C35 -40.2(7) . . . . ?
C28 C29 C34 C35 141.0(7) . . . . ?
C30 C29 C34 C36 87.7(5) . . . . ?
C28 C29 C34 C36 -91.1(5) . . . . ?
C32 C33 C37 C39 75.2(5) . . . . ?
C28 C33 C37 C39 -102.7(5) . . . . ?
C32 C33 C37 C38 -50.7(5) . . . . ?
C28 C33 C37 C38 131.3(4) . . . . ?
O1 C40 C41 C42 -9.8(10) . . . . ?
C40 C41 C42 C43 17.5(11) . . . . ?
C41 C42 C43 O1 -17.8(10) . . . . ?
O2 C44 C45 C46 -33(2) . . . . ?
K1 C44 C45 C46 -76(2) . . . . ?
C44 C45 C46 C47 15(3) . . . . ?
C45 C46 C47 O2 5(2) . . . . ?
O2 C44B C45B C46B -28.6(18) . . . . ?
C44B C45B C46B C47B 20(2) . . . . ?
C45B C46B C47B O2 1(3) . . . . ?
O3 C48 C49 C50 12(3) . . . . ?
C48 C49 C50 C51 -17(3) . . . . ?
C49 C50 C51 O3 14(2) . . . . ?
O3 C48B C49B C50B 5(3) . . . . ?
C48B C49B C50B C51B 10(3) . . . . ?
C49B C50B C51B O3 -20(3) . . . . ?
O4 C52 C53 C54 15.5(15) . . . . ?
C52 C53 C54 C55 -13.8(15) . . . . ?
C53 C54 C55 O4 6.2(13) . . . . ?
N2 C1 N1 C2 -0.3(3) . . . . ?
N2 C1 N1 C4 -178.8(3) . . . . ?
C3 C2 N1 C1 0.9(3) . . . . ?
C3 C2 N1 C4 179.4(3) . . . . ?
C5 C4 N1 C1 84.0(5) . . . . ?
C9 C4 N1 C1 -101.1(4) . . . . ?
C5 C4 N1 C2 -94.4(4) . . . . ?
C9 C4 N1 C2 80.5(4) . . . . ?
N1 C1 N2 C16 -179.9(2) . . . . ?
N1 C1 N2 C3 -0.3(3) . . . . ?
C21 C16 N2 C1 -97.9(3) . . . . ?
C17 C16 N2 C1 83.0(4) . . . . ?
K1 C16 N2 C1 177.1(2) . . . . ?
C21 C16 N2 C3 82.6(3) . . . . ?
C17 C16 N2 C3 -96.5(3) . . . . ?
K1 C16 N2 C3 -2.5(3) . . . . ?
N3 C3 N2 C1 179.8(3) . . . . ?
C2 C3 N2 C1 0.9(3) . . . . ?
N3 C3 N2 C16 -0.6(4) . . . . ?
C2 C3 N2 C16 -179.6(3) . . . . ?
C2 C3 N3 C28 -1.7(5) . . . . ?
N2 C3 N3 C28 179.8(2) . . . . ?
C2 C3 N3 K1 -176.3(3) . . . . ?
N2 C3 N3 K1 5.2(4) . . . . ?
C33 C28 N3 C3 -80.9(4) . . . . ?
C29 C28 N3 C3 103.2(3) . . . . ?
K1 C28 N3 C3 -175.7(3) . . . . ?
C33 C28 N3 K1 94.8(3) . . . . ?
C29 C28 N3 K1 -81.1(3) . . . . ?
C41 C40 O1 C43 -1.5(9) . . . . ?
C41 C40 O1 K1 173.7(5) . . . . ?
C42 C43 O1 C40 12.0(10) . . . . ?
C42 C43 O1 K1 -163.1(6) . . . . ?
C46B C47B O2 C44 -70(2) . . . . ?
C46B C47B O2 C47 34.9(17) . . . . ?
C46B C47B O2 C44B -22(2) . . . . ?
C46B C47B O2 K1 149.7(11) . . . . ?
C45 C44 O2 C47B 69.5(17) . . . . ?
K1 C44 O2 C47B -151.1(11) . . . . ?
C45 C44 O2 C47 35.7(18) . . . . ?
K1 C44 O2 C47 175.0(11) . . . . ?
C45 C44 O2 C44B -36.5(13) . . . . ?
K1 C44 O2 C44B 102.8(11) . . . . ?
C45 C44 O2 K1 -139.3(11) . . . . ?
C46 C47 O2 C47B -108(3) . . . . ?
C46 C47 O2 C44 -25.0(18) . . . . ?
C46 C47 O2 C44B 19.0(16) . . . . ?
C46 C47 O2 K1 148.0(10) . . . . ?
C45B C44B O2 C47B 32.0(17) . . . . ?
C45B C44B O2 C44 118.6(19) . . . . ?
C45B C44B O2 C47 4.5(15) . . . . ?
C45B C44B O2 K1 -141.7(10) . . . . ?
C49B C48B O3 C51 11(2) . . . . ?
C49B C48B O3 C51B -18(3) . . . . ?
C49B C48B O3 C48 -152(8) . . . . ?
C49B C48B O3 K1 -173.6(13) . . . . ?
C50 C51 O3 C48B -14(2) . . . . ?
C50 C51 O3 C51B 99(4) . . . . ?
C50 C51 O3 C48 -7(2) . . . . ?
C50 C51 O3 K1 170.3(12) . . . . ?
C50B C51B O3 C48B 24(2) . . . . ?
C50B C51B O3 C51 -49(2) . . . . ?
C50B C51B O3 C48 41(2) . . . . ?
C50B C51B O3 K1 -175.3(15) . . . . ?
C49 C48 O3 C48B 17(5) . . . . ?
C49 C48 O3 C51 -3(2) . . . . ?
C49 C48 O3 C51B -36(2) . . . . ?
C49 C48 O3 K1 179.6(13) . . . . ?
C53 C52 O4 C55 -11.8(14) . . . . ?
C54 C55 O4 C52 2.4(12) . . . . ?
C40 O1 K1 N3 -41.7(6) . . . . ?
C43 O1 K1 N3 132.6(6) . . . . ?
C40 O1 K1 O3 83.0(6) . . . . ?
C43 O1 K1 O3 -102.7(6) . . . . ?
C40 O1 K1 O2 178.6(6) . . . . ?
C43 O1 K1 O2 -7.1(6) . . . . ?
C40 O1 K1 C21 -104.1(6) . . . . ?
C43 O1 K1 C21 70.1(7) . . . . ?
C40 O1 K1 C16 -56.0(8) . . . . ?
C43 O1 K1 C16 118.3(6) . . . . ?
C40 O1 K1 C20 -149.4(5) . . . . ?
C43 O1 K1 C20 24.9(8) . . . . ?
C40 O1 K1 C44 159.1(7) . . . . ?
C43 O1 K1 C44 -26.6(7) . . . . ?
C40 O1 K1 C17 6.6(10) . . . . ?
C43 O1 K1 C17 -179.1(5) . . . . ?
C40 O1 K1 C28 -38.5(6) . . . . ?
C43 O1 K1 C28 135.8(6) . . . . ?
C3 N3 K1 O1 -176.8(3) . . . . ?
C28 N3 K1 O1 8.6(2) . . . . ?
C3 N3 K1 O3 96.6(3) . . . . ?
C28 N3 K1 O3 -78.0(3) . . . . ?
C3 N3 K1 O2 -90.4(3) . . . . ?
C28 N3 K1 O2 95.0(3) . . . . ?
C3 N3 K1 C21 -28.6(3) . . . . ?
C28 N3 K1 C21 156.8(2) . . . . ?
C3 N3 K1 C16 -4.4(2) . . . . ?
C28 N3 K1 C16 -179.0(2) . . . . ?
C3 N3 K1 C20 -26.9(3) . . . . ?
C28 N3 K1 C20 158.6(2) . . . . ?
C3 N3 K1 C44 -107.2(9) . . . . ?
C28 N3 K1 C44 78.2(9) . . . . ?
C3 N3 K1 C17 16.8(3) . . . . ?
C28 N3 K1 C17 -157.8(2) . . . . ?
C3 N3 K1 C28 174.6(4) . . . . ?
C48B O3 K1 O1 148.0(19) . . . . ?
C51 O3 K1 O1 -37.7(14) . . . . ?
C51B O3 K1 O1 -5.8(11) . . . . ?
C48 O3 K1 O1 139.8(13) . . . . ?
C48B O3 K1 N3 -116.2(18) . . . . ?
C51 O3 K1 N3 58.0(14) . . . . ?
C51B O3 K1 N3 89.9(11) . . . . ?
C48 O3 K1 N3 -124.5(12) . . . . ?
C48B O3 K1 O2 68.3(19) . . . . ?
C51 O3 K1 O2 -117.5(14) . . . . ?
C51B O3 K1 O2 -85.6(11) . . . . ?
C48 O3 K1 O2 60.0(13) . . . . ?
C48B O3 K1 C21 -26.7(19) . . . . ?
C51 O3 K1 C21 147.5(14) . . . . ?
C51B O3 K1 C21 179.4(11) . . . . ?
C48 O3 K1 C21 -35.0(13) . . . . ?
C48B O3 K1 C16 -51.1(19) . . . . ?
C51 O3 K1 C16 123.2(14) . . . . ?
C51B O3 K1 C16 155.1(11) . . . . ?
C48 O3 K1 C16 -59.3(13) . . . . ?
C48B O3 K1 C20 -4.3(19) . . . . ?
C51 O3 K1 C20 169.9(14) . . . . ?
C51B O3 K1 C20 -158.2(11) . . . . ?
C48 O3 K1 C20 -12.6(13) . . . . ?
C48B O3 K1 C44 72.6(19) . . . . ?
C51 O3 K1 C44 -113.2(14) . . . . ?
C51B O3 K1 C44 -81.3(12) . . . . ?
C48 O3 K1 C44 64.3(13) . . . . ?
C48B O3 K1 C17 -48.6(19) . . . . ?
C51 O3 K1 C17 125.6(14) . . . . ?
C51B O3 K1 C17 157.5(11) . . . . ?
C48 O3 K1 C17 -56.9(13) . . . . ?
C48B O3 K1 C28 -140.5(18) . . . . ?
C51 O3 K1 C28 33.8(14) . . . . ?
C51B O3 K1 C28 65.7(11) . . . . ?
C48 O3 K1 C28 -148.7(12) . . . . ?
C47B O2 K1 O1 68.0(15) . . . . ?
C44 O2 K1 O1 -68.9(10) . . . . ?
C47 O2 K1 O1 118.4(13) . . . . ?
C44B O2 K1 O1 -120.7(9) . . . . ?
C47B O2 K1 N3 -25.3(15) . . . . ?
C44 O2 K1 N3 -162.2(10) . . . . ?
C47 O2 K1 N3 25.1(13) . . . . ?
C44B O2 K1 N3 146.1(8) . . . . ?
C47B O2 K1 O3 149.0(15) . . . . ?
C44 O2 K1 O3 12.1(10) . . . . ?
C47 O2 K1 O3 -160.6(13) . . . . ?
C44B O2 K1 O3 -39.6(9) . . . . ?
C47B O2 K1 C21 -79.6(15) . . . . ?
C44 O2 K1 C21 143.4(10) . . . . ?
C47 O2 K1 C21 -29.2(13) . . . . ?
C44B O2 K1 C21 91.7(9) . . . . ?
C47B O2 K1 C16 -88.8(15) . . . . ?
C44 O2 K1 C16 134.3(10) . . . . ?
C47 O2 K1 C16 -38.4(13) . . . . ?
C44B O2 K1 C16 82.6(9) . . . . ?
C47B O2 K1 C20 -95.0(15) . . . . ?
C44 O2 K1 C20 128.0(10) . . . . ?
C47 O2 K1 C20 -44.6(13) . . . . ?
C44B O2 K1 C20 76.3(9) . . . . ?
C47B O2 K1 C44 136.9(19) . . . . ?
C47 O2 K1 C44 -172.7(17) . . . . ?
C44B O2 K1 C44 -51.7(12) . . . . ?
C47B O2 K1 C17 -114.6(15) . . . . ?
C44 O2 K1 C17 108.5(10) . . . . ?
C47 O2 K1 C17 -64.2(13) . . . . ?
C44B O2 K1 C17 56.7(9) . . . . ?
C47B O2 K1 C28 7.6(15) . . . . ?
C44 O2 K1 C28 -129.4(10) . . . . ?
C47 O2 K1 C28 58.0(13) . . . . ?
C44B O2 K1 C28 178.9(8) . . . . ?
C16 C21 K1 O1 126.6(2) . . . . ?
C20 C21 K1 O1 -112.9(3) . . . . ?
C25 C21 K1 O1 7.9(3) . . . . ?
C16 C21 K1 N3 55.04(18) . . . . ?
C20 C21 K1 N3 175.6(2) . . . . ?
C25 C21 K1 N3 -63.6(2) . . . . ?
C16 C21 K1 O3 -62.9(3) . . . . ?
C20 C21 K1 O3 57.7(3) . . . . ?
C25 C21 K1 O3 178.4(2) . . . . ?
C16 C21 K1 O2 -159.3(2) . . . . ?
C20 C21 K1 O2 -38.7(2) . . . . ?
C25 C21 K1 O2 82.0(2) . . . . ?
C20 C21 K1 C16 120.6(3) . . . . ?
C25 C21 K1 C16 -118.7(3) . . . . ?
C16 C21 K1 C20 -120.6(3) . . . . ?
C25 C21 K1 C20 120.8(3) . . . . ?
C16 C21 K1 C44 -146.9(4) . . . . ?
C20 C21 K1 C44 -26.3(4) . . . . ?
C25 C21 K1 C44 94.4(4) . . . . ?
C16 C21 K1 C17 -29.21(17) . . . . ?
C20 C21 K1 C17 91.3(2) . . . . ?
C25 C21 K1 C17 -147.9(3) . . . . ?
C16 C21 K1 C28 63.42(19) . . . . ?
C20 C21 K1 C28 -176.0(2) . . . . ?
C25 C21 K1 C28 -55.2(2) . . . . ?
C21 C16 K1 O1 -95.9(3) . . . . ?
C17 C16 K1 O1 139.2(3) . . . . ?
N2 C16 K1 O1 20.2(4) . . . . ?
C21 C16 K1 N3 -113.1(2) . . . . ?
C17 C16 K1 N3 122.0(2) . . . . ?
N2 C16 K1 N3 2.98(16) . . . . ?
C21 C16 K1 O3 131.0(2) . . . . ?
C17 C16 K1 O3 6.1(2) . . . . ?
N2 C16 K1 O3 -112.9(2) . . . . ?
C21 C16 K1 O2 22.7(2) . . . . ?
C17 C16 K1 O2 -102.2(2) . . . . ?
N2 C16 K1 O2 138.8(2) . . . . ?
C17 C16 K1 C21 -124.9(3) . . . . ?
N2 C16 K1 C21 116.1(3) . . . . ?
C21 C16 K1 C20 31.76(19) . . . . ?
C17 C16 K1 C20 -93.2(2) . . . . ?
N2 C16 K1 C20 147.8(2) . . . . ?
C21 C16 K1 C44 40.6(4) . . . . ?
C17 C16 K1 C44 -84.3(4) . . . . ?
N2 C16 K1 C44 156.7(4) . . . . ?
C21 C16 K1 C17 124.9(3) . . . . ?
N2 C16 K1 C17 -119.0(3) . . . . ?
C21 C16 K1 C28 -113.49(19) . . . . ?
C17 C16 K1 C28 121.6(2) . . . . ?
N2 C16 K1 C28 2.60(17) . . . . ?
C19 C20 K1 O1 -129.7(3) . . . . ?
C21 C20 K1 O1 105.9(3) . . . . ?
C19 C20 K1 N3 120.4(3) . . . . ?
C21 C20 K1 N3 -4.1(2) . . . . ?
C19 C20 K1 O3 -10.5(3) . . . . ?
C21 C20 K1 O3 -134.9(2) . . . . ?
C19 C20 K1 O2 -96.6(3) . . . . ?
C21 C20 K1 O2 139.0(3) . . . . ?
C19 C20 K1 C21 124.4(4) . . . . ?
C19 C20 K1 C16 92.1(3) . . . . ?
C21 C20 K1 C16 -32.3(2) . . . . ?
C19 C20 K1 C44 -80.8(4) . . . . ?
C21 C20 K1 C44 154.8(4) . . . . ?
C19 C20 K1 C17 59.6(2) . . . . ?
C21 C20 K1 C17 -64.8(2) . . . . ?
C19 C20 K1 C28 128.7(2) . . . . ?
C21 C20 K1 C28 4.3(2) . . . . ?
O2 C44 K1 O1 106.7(10) . . . . ?
C45 C44 K1 O1 171.7(17) . . . . ?
O2 C44 K1 N3 32.5(17) . . . . ?
C45 C44 K1 N3 97.5(18) . . . . ?
O2 C44 K1 O3 -167.5(10) . . . . ?
C45 C44 K1 O3 -102.4(16) . . . . ?
C45 C44 K1 O2 65.1(16) . . . . ?
O2 C44 K1 C21 -38.6(10) . . . . ?
C45 C44 K1 C21 26.5(17) . . . . ?
O2 C44 K1 C16 -54.8(11) . . . . ?
C45 C44 K1 C16 10.2(18) . . . . ?
O2 C44 K1 C20 -48.9(9) . . . . ?
C45 C44 K1 C20 16.1(16) . . . . ?
O2 C44 K1 C17 -82.4(10) . . . . ?
C45 C44 K1 C17 -17.4(18) . . . . ?
O2 C44 K1 C28 73.9(12) . . . . ?
C45 C44 K1 C28 139.0(14) . . . . ?
C16 C17 K1 O1 -99.9(5) . . . . ?
C18 C17 K1 O1 137.7(5) . . . . ?
C22 C17 K1 O1 16.8(6) . . . . ?
C16 C17 K1 N3 -48.06(19) . . . . ?
C18 C17 K1 N3 -170.5(2) . . . . ?
C22 C17 K1 N3 68.6(2) . . . . ?
C16 C17 K1 O3 -174.6(2) . . . . ?
C18 C17 K1 O3 63.0(2) . . . . ?
C22 C17 K1 O3 -57.9(3) . . . . ?
C16 C17 K1 O2 88.9(2) . . . . ?
C18 C17 K1 O2 -33.6(3) . . . . ?
C22 C17 K1 O2 -154.4(2) . . . . ?
C16 C17 K1 C21 30.17(18) . . . . ?
C18 C17 K1 C21 -92.3(2) . . . . ?
C22 C17 K1 C21 146.9(3) . . . . ?
C18 C17 K1 C16 -122.4(3) . . . . ?
C22 C17 K1 C16 116.7(3) . . . . ?
C16 C17 K1 C20 63.3(2) . . . . ?
C18 C17 K1 C20 -59.1(2) . . . . ?
C22 C17 K1 C20 -180.0(3) . . . . ?
C16 C17 K1 C44 111.3(4) . . . . ?
C18 C17 K1 C44 -11.1(4) . . . . ?
C22 C17 K1 C44 -132.0(4) . . . . ?
C16 C17 K1 C28 -56.1(2) . . . . ?
C18 C17 K1 C28 -178.5(2) . . . . ?
C22 C17 K1 C28 60.6(2) . . . . ?
N3 C28 K1 O1 -171.3(2) . . . . ?
C33 C28 K1 O1 78.0(3) . . . . ?
C29 C28 K1 O1 -53.5(2) . . . . ?
C33 C28 K1 N3 -110.7(3) . . . . ?
C29 C28 K1 N3 117.8(3) . . . . ?
N3 C28 K1 O3 115.0(2) . . . . ?
C33 C28 K1 O3 4.3(3) . . . . ?
C29 C28 K1 O3 -127.2(2) . . . . ?
N3 C28 K1 O2 -110.0(2) . . . . ?
C33 C28 K1 O2 139.3(3) . . . . ?
C29 C28 K1 O2 7.8(3) . . . . ?
N3 C28 K1 C21 -21.3(2) . . . . ?
C33 C28 K1 C21 -132.1(2) . . . . ?
C29 C28 K1 C21 96.4(2) . . . . ?
N3 C28 K1 C16 0.9(2) . . . . ?
C33 C28 K1 C16 -109.9(2) . . . . ?
C29 C28 K1 C16 118.6(2) . . . . ?
N3 C28 K1 C20 -23.1(2) . . . . ?
C33 C28 K1 C20 -133.8(2) . . . . ?
C29 C28 K1 C20 94.7(2) . . . . ?
N3 C28 K1 C44 -139.2(6) . . . . ?
C33 C28 K1 C44 110.1(6) . . . . ?
C29 C28 K1 C44 -21.4(6) . . . . ?
N3 C28 K1 C17 20.7(2) . . . . ?
C33 C28 K1 C17 -90.0(2) . . . . ?
C29 C28 K1 C17 138.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        66.63
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 965581'


#== END


data_complex10

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H48 K2 O12, 2(C39 H52 N3)'
_chemical_formula_sum            'C102 H152 K2 N6 O12'
_chemical_formula_weight         1732.50

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   20.9918(6)
_cell_length_b                   20.7930(5)
_cell_length_c                   23.1690(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10112.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8954
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.40

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3760
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9384
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55913
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         28.03
_reflns_number_total             12218
_reflns_number_gt                6840
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0695P)²+12.1524P] 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         12218
_refine_ls_number_parameters     588
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2090
_refine_ls_wR_factor_gt          0.1645
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.025
_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 0.61683(12) 0.70707(13) 0.91079(11) 0.0336(6) Uani 1 1 d . . .
C2 C 0.63415(11) 0.64018(12) 0.83042(10) 0.0284(5) Uani 1 1 d . . .
C3 C 0.67659(12) 0.62429(13) 0.87292(11) 0.0324(6) Uani 1 1 d . . .
H3 H 0.7082 0.5916 0.8711 0.039 Uiso 1 1 calc R . .
C4 C 0.54553(12) 0.72259(13) 0.82782(11) 0.0323(6) Uani 1 1 d . . .
C5 C 0.48422(13) 0.70595(14) 0.84535(12) 0.0374(6) Uani 1 1 d . . .
C6 C 0.43341(14) 0.73859(16) 0.81967(15) 0.0513(8) Uani 1 1 d . . .
H6 H 0.3910 0.7287 0.8310 0.062 Uiso 1 1 calc R . .
C7 C 0.44365(18) 0.78459(18) 0.77837(17) 0.0629(10) Uani 1 1 d . . .
H7 H 0.4084 0.8058 0.7611 0.075 Uiso 1 1 calc R . .
C8 C 0.50447(18) 0.80024(16) 0.76187(15) 0.0569(9) Uani 1 1 d . . .
H8 H 0.5107 0.8323 0.7332 0.068 Uiso 1 1 calc R . .
C9 C 0.55692(15) 0.77033(13) 0.78614(12) 0.0418(7) Uani 1 1 d . . .
C10 C 0.47205(13) 0.65412(15) 0.89003(12) 0.0423(7) Uani 1 1 d . . .
H10 H 0.5144 0.6395 0.9048 0.051 Uiso 1 1 calc R . .
C11 C 0.4345(2) 0.6790(2) 0.94103(17) 0.0876(14) Uani 1 1 d . . .
H11A H 0.4569 0.7157 0.9581 0.131 Uiso 1 1 calc R . .
H11B H 0.4302 0.6449 0.9699 0.131 Uiso 1 1 calc R . .
H11C H 0.3922 0.6927 0.9281 0.131 Uiso 1 1 calc R . .
C12 C 0.4393(2) 0.59636(19) 0.86352(17) 0.0805(13) Uani 1 1 d . . .
H12A H 0.3968 0.6088 0.8501 0.121 Uiso 1 1 calc R . .
H12B H 0.4355 0.5623 0.8925 0.121 Uiso 1 1 calc R . .
H12C H 0.4645 0.5807 0.8308 0.121 Uiso 1 1 calc R . .
C13 C 0.62477(16) 0.78892(15) 0.77037(14) 0.0517(8) Uani 1 1 d . . .
H13 H 0.6510 0.7488 0.7715 0.062 Uiso 1 1 calc R . .
C14 C 0.65225(19) 0.83504(19) 0.81508(17) 0.0699(10) Uani 1 1 d . . .
H14A H 0.6278 0.8752 0.8148 0.105 Uiso 1 1 calc R . .
H14B H 0.6969 0.8442 0.8057 0.105 Uiso 1 1 calc R . .
H14C H 0.6497 0.8154 0.8534 0.105 Uiso 1 1 calc R . .
C15 C 0.6320(2) 0.81800(19) 0.71006(17) 0.0751(12) Uani 1 1 d . . .
H15A H 0.6139 0.7885 0.6814 0.113 Uiso 1 1 calc R . .
H15B H 0.6772 0.8249 0.7017 0.113 Uiso 1 1 calc R . .
H15C H 0.6094 0.8592 0.7084 0.113 Uiso 1 1 calc R . .
C16 C 0.66018(12) 0.56972(12) 0.75663(10) 0.0305(5) Uani 1 1 d . . .
C17 C 0.65178(13) 0.50520(13) 0.77514(11) 0.0354(6) Uani 1 1 d . . .
C18 C 0.68996(15) 0.45720(15) 0.75169(13) 0.0448(7) Uani 1 1 d . . .
H18 H 0.6843 0.4141 0.7643 0.054 Uiso 1 1 calc R . .
C19 C 0.73581(15) 0.47043(15) 0.71069(12) 0.0455(7) Uani 1 1 d . . .
H19 H 0.7618 0.4369 0.6958 0.055 Uiso 1 1 calc R . .
C20 C 0.74355(14) 0.53289(15) 0.69149(12) 0.0418(7) Uani 1 1 d . . .
H20 H 0.7747 0.5420 0.6629 0.050 Uiso 1 1 calc R . .
C21 C 0.70635(12) 0.58276(13) 0.71340(11) 0.0352(6) Uani 1 1 d . . .
C22 C 0.59912(15) 0.48846(15) 0.81736(13) 0.0470(7) Uani 1 1 d . . .
H22 H 0.5894 0.5274 0.8411 0.056 Uiso 1 1 calc R . .
C23 C 0.53962(17) 0.4695(2) 0.78444(19) 0.0732(11) Uani 1 1 d . . .
H23A H 0.5266 0.5051 0.7593 0.110 Uiso 1 1 calc R . .
H23B H 0.5053 0.4598 0.8118 0.110 Uiso 1 1 calc R . .
H23C H 0.5485 0.4314 0.7609 0.110 Uiso 1 1 calc R . .
C24 C 0.6160(2) 0.4331(3) 0.8579(2) 0.0969(16) Uani 1 1 d . . .
H24A H 0.6274 0.3951 0.8351 0.145 Uiso 1 1 calc R . .
H24B H 0.5792 0.4230 0.8823 0.145 Uiso 1 1 calc R . .
H24C H 0.6521 0.4455 0.8822 0.145 Uiso 1 1 calc R . .
C25 C 0.71543(14) 0.65126(15) 0.69316(13) 0.0449(7) Uani 1 1 d . . .
H25 H 0.6738 0.6738 0.6987 0.054 Uiso 1 1 calc R . .
C26 C 0.76402(16) 0.68563(18) 0.73115(16) 0.0614(9) Uani 1 1 d . . .
H26A H 0.7499 0.6843 0.7714 0.092 Uiso 1 1 calc R . .
H26B H 0.7680 0.7305 0.7187 0.092 Uiso 1 1 calc R . .
H26C H 0.8054 0.6642 0.7277 0.092 Uiso 1 1 calc R . .
C27 C 0.7328(2) 0.6578(2) 0.62962(15) 0.0725(11) Uani 1 1 d . . .
H27A H 0.7752 0.6397 0.6230 0.109 Uiso 1 1 calc R . .
H27B H 0.7328 0.7034 0.6188 0.109 Uiso 1 1 calc R . .
H27C H 0.7015 0.6347 0.6061 0.109 Uiso 1 1 calc R . .
C28 C 0.69757(13) 0.66219(13) 0.97384(11) 0.0351(6) Uani 1 1 d . . .
C29 C 0.67180(15) 0.62473(16) 1.01839(13) 0.0489(8) Uani 1 1 d . B .
C30 C 0.70384(18) 0.62310(19) 1.07069(14) 0.0610(9) Uani 1 1 d . . .
H30 H 0.6870 0.5985 1.1017 0.073 Uiso 1 1 calc R . .
C31 C 0.75974(18) 0.65655(18) 1.07833(14) 0.0588(9) Uani 1 1 d . . .
H31 H 0.7812 0.6548 1.1144 0.071 Uiso 1 1 calc R . .
C32 C 0.78470(15) 0.69253(16) 1.03409(14) 0.0507(8) Uani 1 1 d . . .
H32 H 0.8236 0.7150 1.0398 0.061 Uiso 1 1 calc R . .
C33 C 0.75390(13) 0.69673(14) 0.98093(12) 0.0388(6) Uani 1 1 d . . .
C34 C 0.61050(18) 0.5865(2) 1.00975(16) 0.0688(11) Uani 1 1 d . . .
H34 H 0.5906 0.5980 0.9719 0.083 Uiso 1 1 calc R A 1
C35 C 0.6313(6) 0.5091(18) 1.0099(13) 0.112(4) Uani 0.50 1 d P B 1
H35A H 0.6585 0.5004 1.0433 0.168 Uiso 0.50 1 calc PR B 1
H35B H 0.6546 0.4992 0.9743 0.168 Uiso 0.50 1 calc PR B 1
H35C H 0.5929 0.4824 1.0120 0.168 Uiso 0.50 1 calc PR B 1
C36 C 0.5599(18) 0.5928(13) 1.0596(10) 0.112(4) Uani 0.50 1 d P B 1
H36A H 0.5515 0.6384 1.0672 0.168 Uiso 0.50 1 calc PR B 1
H36B H 0.5764 0.5725 1.0947 0.168 Uiso 0.50 1 calc PR B 1
H36C H 0.5203 0.5716 1.0480 0.168 Uiso 0.50 1 calc PR B 1
C35B C 0.6127(6) 0.5205(17) 1.0078(13) 0.112(4) Uani 0.50 1 d P B 2
H35D H 0.6139 0.5034 1.0472 0.168 Uiso 0.50 1 calc PR B 2
H35E H 0.6509 0.5068 0.9869 0.168 Uiso 0.50 1 calc PR B 2
H35F H 0.5748 0.5042 0.9880 0.168 Uiso 0.50 1 calc PR B 2
C36B C 0.5630(19) 0.6117(12) 1.0490(10) 0.112(4) Uani 0.50 1 d P B 2
H36D H 0.5261 0.5829 1.0497 0.168 Uiso 0.50 1 calc PR B 2
H36E H 0.5496 0.6545 1.0360 0.168 Uiso 0.50 1 calc PR B 2
H36F H 0.5812 0.6149 1.0879 0.168 Uiso 0.50 1 calc PR B 2
C37 C 0.77903(14) 0.74003(15) 0.93347(14) 0.0469(7) Uani 1 1 d . . .
H37 H 0.7540 0.7309 0.8977 0.056 Uiso 1 1 calc R . .
C38 C 0.7684(2) 0.81065(18) 0.94951(19) 0.0732(11) Uani 1 1 d . . .
H38A H 0.7233 0.8177 0.9582 0.110 Uiso 1 1 calc R . .
H38B H 0.7811 0.8381 0.9171 0.110 Uiso 1 1 calc R . .
H38C H 0.7942 0.8214 0.9835 0.110 Uiso 1 1 calc R . .
C39 C 0.84912(17) 0.7272(2) 0.92011(18) 0.0733(11) Uani 1 1 d . . .
H39A H 0.8750 0.7371 0.9542 0.110 Uiso 1 1 calc R . .
H39B H 0.8627 0.7544 0.8878 0.110 Uiso 1 1 calc R . .
H39C H 0.8547 0.6819 0.9097 0.110 Uiso 1 1 calc R . .
C42 C 0.9522(3) 0.2974(2) 1.0693(2) 0.0977(12) Uani 1 1 d . C .
H42A H 0.9151 0.2755 1.0868 0.117 Uiso 1 1 calc R . .
H42B H 0.9879 0.2664 1.0674 0.117 Uiso 1 1 calc R . .
C43 C 0.9359(3) 0.3198(2) 1.0109(2) 0.0977(12) Uani 1 1 d . C .
H43A H 0.9257 0.2822 0.9864 0.117 Uiso 1 1 calc R . .
H43B H 0.8975 0.3473 1.0129 0.117 Uiso 1 1 calc R . .
C44 C 0.9884(5) 0.3727(5) 0.9226(4) 0.065(2) Uani 0.55 1 d P C 1
H44A H 0.9859 0.3326 0.8997 0.078 Uiso 0.55 1 calc PR C 1
H44B H 0.9498 0.3981 0.9136 0.078 Uiso 0.55 1 calc PR C 1
C45 C 1.0447(5) 0.4100(4) 0.9013(3) 0.0647(19) Uani 0.55 1 d P C 1
H45A H 1.0849 0.3870 0.9100 0.078 Uiso 0.55 1 calc PR C 1
H45B H 1.0419 0.4172 0.8591 0.078 Uiso 0.55 1 calc PR C 1
C46 C 1.1010(4) 0.5085(5) 0.9088(3) 0.0664(18) Uani 0.55 1 d P . 1
H46A H 1.1088 0.5043 0.8668 0.080 Uiso 0.55 1 calc PR . 1
H46B H 1.0894 0.5538 0.9168 0.080 Uiso 0.55 1 calc PR . 1
C47 C 1.1615(3) 0.4916(4) 0.9416(3) 0.0563(14) Uani 0.55 1 d P C 1
H47A H 1.1701 0.4449 0.9383 0.068 Uiso 0.55 1 calc PR C 1
H47B H 1.1982 0.5152 0.9252 0.068 Uiso 0.55 1 calc PR C 1
C48 C 1.2114(3) 0.5015(4) 1.0313(3) 0.0552(14) Uani 0.55 1 d P C 1
H48A H 1.2438 0.5309 1.0149 0.066 Uiso 0.55 1 calc PR C 1
H48B H 1.2270 0.4569 1.0271 0.066 Uiso 0.55 1 calc PR C 1
C49 C 1.2011(5) 0.5168(5) 1.0942(4) 0.055(2) Uani 0.55 1 d P C 1
H49A H 1.2421 0.5171 1.1154 0.065 Uiso 0.55 1 calc PR C 1
H49B H 1.1804 0.5593 1.0988 0.065 Uiso 0.55 1 calc PR C 1
C44B C 0.9522(5) 0.3671(6) 0.9338(5) 0.065(2) Uani 0.45 1 d P C 2
H44C H 0.9335 0.3276 0.9170 0.078 Uiso 0.45 1 calc PR C 2
H44D H 0.9187 0.4001 0.9390 0.078 Uiso 0.45 1 calc PR C 2
C45B C 1.0040(7) 0.3900(5) 0.9016(4) 0.0647(19) Uani 0.45 1 d P C 2
H45C H 0.9891 0.3983 0.8618 0.078 Uiso 0.45 1 calc PR C 2
H45D H 1.0363 0.3554 0.8995 0.078 Uiso 0.45 1 calc PR C 2
C46B C 1.0924(4) 0.4570(5) 0.8980(3) 0.0664(18) Uani 0.45 1 d P C 2
H46C H 1.0851 0.4667 0.8567 0.080 Uiso 0.45 1 calc PR C 2
H46D H 1.1134 0.4146 0.9020 0.080 Uiso 0.45 1 calc PR C 2
C47B C 1.1268(5) 0.5079(5) 0.9276(4) 0.0563(14) Uani 0.45 1 d P C 2
H47C H 1.1671 0.5169 0.9069 0.068 Uiso 0.45 1 calc PR C 2
H47D H 1.1009 0.5477 0.9274 0.068 Uiso 0.45 1 calc PR C 2
C48B C 1.1819(4) 0.5279(5) 1.0143(4) 0.0552(14) Uani 0.45 1 d P C 2
H48C H 1.1622 0.5708 1.0197 0.066 Uiso 0.45 1 calc PR C 2
H48D H 1.2205 0.5335 0.9903 0.066 Uiso 0.45 1 calc PR C 2
C49B C 1.2004(7) 0.5014(7) 1.0715(5) 0.055(2) Uani 0.45 1 d P C 2
H49C H 1.2209 0.4589 1.0663 0.065 Uiso 0.45 1 calc PR C 2
H49D H 1.2316 0.5304 1.0902 0.065 Uiso 0.45 1 calc PR C 2
C50 C 1.15823(18) 0.4674(2) 1.17009(17) 0.0662(10) Uani 1 1 d . . .
H50A H 1.1446 0.5108 1.1827 0.079 Uiso 1 1 calc R D 1
H50B H 1.2016 0.4596 1.1854 0.079 Uiso 1 1 calc R D 1
C51 C 1.1111(4) 0.4156(4) 1.1957(3) 0.0615(17) Uani 0.55 1 d P C 1
H51A H 1.1354 0.3759 1.2042 0.074 Uiso 0.55 1 calc PR C 1
H51B H 1.0938 0.4319 1.2326 0.074 Uiso 0.55 1 calc PR C 1
C51B C 1.1009(5) 0.4587(5) 1.1946(4) 0.0615(17) Uani 0.45 1 d P C 2
H51C H 1.0847 0.5024 1.2032 0.074 Uiso 0.45 1 calc PR C 2
H51D H 1.1094 0.4384 1.2324 0.074 Uiso 0.45 1 calc PR C 2
N1 N 0.59890(10) 0.69136(10) 0.85496(9) 0.0298(5) Uani 1 1 d . . .
N2 N 0.66452(10) 0.66569(10) 0.92005(9) 0.0306(5) Uani 1 1 d . . .
N3 N 0.62183(10) 0.62037(11) 0.77680(9) 0.0339(5) Uani 1 1 d . . .
O1 O 1.0691(3) 0.4028(3) 1.1655(3) 0.0499(13) Uani 0.55 1 d P C 1
O1B O 1.0496(4) 0.4256(4) 1.1717(4) 0.0499(13) Uani 0.45 1 d P C 2
O2 O 0.96972(13) 0.35021(13) 1.10306(11) 0.0690(7) Uani 1 1 d . . .
O3 O 0.98560(19) 0.35452(15) 0.98537(11) 0.0940(11) Uani 1 1 d . . .
O4 O 1.04205(15) 0.46119(18) 0.92766(10) 0.0924(11) Uani 1 1 d . . .
O5 O 1.1532(3) 0.5088(3) 1.0014(3) 0.0443(12) Uani 0.55 1 d P C 1
O6 O 1.1598(3) 0.4655(3) 1.1154(3) 0.0503(11) Uani 0.55 1 d P C 1
O5B O 1.1407(4) 0.4894(4) 0.9867(4) 0.0443(12) Uani 0.45 1 d P C 2
O6B O 1.1456(3) 0.4947(3) 1.1076(3) 0.0503(11) Uani 0.45 1 d P C 2
K1 K 1.05025(3) 0.43903(4) 1.05243(3) 0.0585(2) Uani 1 1 d . . .
C40 C 1.0141(10) 0.3746(6) 1.1961(7) 0.083(3) Uani 0.55 1 d PD C 1
H40A H 1.0289 0.3479 1.2288 0.100 Uiso 0.55 1 calc PR C 1
H40B H 0.9864 0.4092 1.2115 0.100 Uiso 0.55 1 calc PR C 1
C41 C 0.9797(9) 0.3366(7) 1.1566(5) 0.083(3) Uani 0.55 1 d PD C 1
H41A H 1.0007 0.2939 1.1567 0.100 Uiso 0.55 1 calc PR C 1
H41B H 0.9371 0.3302 1.1739 0.100 Uiso 0.55 1 calc PR C 1
C40B C 1.0056(13) 0.3898(7) 1.1896(9) 0.083(3) Uani 0.45 1 d PD C 2
H40C H 0.9659 0.4153 1.1858 0.100 Uiso 0.45 1 calc PR C 2
H40D H 1.0131 0.3847 1.2316 0.100 Uiso 0.45 1 calc PR C 2
C41B C 0.9906(11) 0.3269(8) 1.1685(6) 0.083(3) Uani 0.45 1 d PD C 2
H41C H 0.9549 0.3067 1.1899 0.100 Uiso 0.45 1 calc PR C 2
H41D H 1.0280 0.2979 1.1683 0.100 Uiso 0.45 1 calc PR C 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 1.337(3) . ?
C1 N1 1.386(3) . ?
C2 N3 1.334(3) . ?
C2 C3 1.368(4) . ?
C2 N1 1.415(3) . ?
C3 N2 1.413(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 C9 1.405(4) . ?
C4 N1 1.440(3) . ?
C5 C6 1.397(4) . ?
C5 C10 1.516(4) . ?
C6 C7 1.370(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.520(4) . ?
C10 C11 1.512(5) . ?
C10 C12 1.514(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(5) . ?
C13 C15 1.530(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.406(3) . ?
C16 C17 1.420(4) . ?
C16 C21 1.420(4) . ?
C17 C18 1.390(4) . ?
C17 C22 1.517(4) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.512(4) . ?
C22 C23 1.515(5) . ?
C22 C24 1.528(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.523(4) . ?
C25 C26 1.525(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.393(4) . ?
C28 C29 1.402(4) . ?
C28 N2 1.428(3) . ?
C29 C30 1.386(4) . ?
C29 C34 1.526(5) . ?
C30 C31 1.376(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(4) . ?
C32 H32 0.9500 . ?
C33 C37 1.516(4) . ?
C34 C35B 1.37(3) . ?
C34 C36B 1.45(3) . ?
C34 C36 1.58(3) . ?
C34 C35 1.67(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 C39 1.527(5) . ?
C37 C38 1.531(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C42 O2 1.396(5) . ?
C42 C43 1.472(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O3 1.399(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.496(12) . ?
C44 O3 1.505(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O4 1.229(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.522(10) . ?
C46 O4 1.641(10) . ?
C46 K1 3.476(8) 5_767 ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O5 1.440(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O5 1.411(9) . ?
C48 C49 1.509(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O6 1.459(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C44B C45B 1.401(15) . ?
C44B O3 1.409(11) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B O4 1.788(12) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B O4 1.263(9) . ?
C46B C47B 1.454(15) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B O5B 1.453(13) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B O5B 1.341(10) . ?
C48B C49B 1.489(16) . ?
C48B K1 3.440(9) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B O6B 1.428(17) . ?
C49B K1 3.437(14) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50 O6 1.268(7) . ?
C50 C51B 1.344(10) . ?
C50 C51 1.578(9) . ?
C50 O6B 1.579(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O1 1.157(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51B O1B 1.384(13) . ?
C51B K1 3.485(8) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
O1 C40 1.48(2) . ?
O1 K1 2.756(7) . ?
O1B C40B 1.26(2) . ?
O1B K1 2.777(9) . ?
O2 C41 1.289(10) . ?
O2 C41B 1.652(15) . ?
O2 K1 2.765(3) . ?
O3 K1 2.710(3) . ?
O4 K1 2.876(3) 5_767 ?
O4 K1 2.932(2) . ?
O5 K1 2.860(7) . ?
O6 K1 2.778(6) . ?
O5B K1 2.649(10) . ?
O6B K1 2.642(8) . ?
K1 O4 2.876(3) 5_767 ?
C40 C41 1.408(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40B C41B 1.432(17) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 101.6(2) . . ?
N3 C2 C3 136.2(2) . . ?
N3 C2 N1 120.3(2) . . ?
C3 C2 N1 103.5(2) . . ?
C2 C3 N2 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C5 C4 C9 122.2(2) . . ?
C5 C4 N1 118.7(2) . . ?
C9 C4 N1 119.1(2) . . ?
C4 C5 C6 117.4(3) . . ?
C4 C5 C10 122.1(2) . . ?
C6 C5 C10 120.5(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C13 122.2(3) . . ?
C4 C9 C13 120.3(3) . . ?
C11 C10 C12 110.7(3) . . ?
C11 C10 C5 112.2(3) . . ?
C12 C10 C5 111.3(3) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C5 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 110.6(3) . . ?
C9 C13 C15 114.3(3) . . ?
C14 C13 C15 109.5(3) . . ?
C9 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 122.4(2) . . ?
N3 C16 C21 118.9(2) . . ?
C17 C16 C21 118.6(2) . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 C22 120.5(3) . . ?
C16 C17 C22 120.1(2) . . ?
C19 C18 C17 121.9(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 119.8(3) . . ?
C20 C21 C25 121.2(3) . . ?
C16 C21 C25 119.0(2) . . ?
C23 C22 C17 109.6(3) . . ?
C23 C22 C24 107.7(3) . . ?
C17 C22 C24 113.6(3) . . ?
C23 C22 H22 108.6 . . ?
C17 C22 H22 108.6 . . ?
C24 C22 H22 108.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 114.5(3) . . ?
C21 C25 C26 110.3(3) . . ?
C27 C25 C26 110.8(3) . . ?
C21 C25 H25 106.9 . . ?
C27 C25 H25 106.9 . . ?
C26 C25 H25 106.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 121.8(3) . . ?
C33 C28 N2 119.3(2) . . ?
C29 C28 N2 118.9(2) . . ?
C30 C29 C28 118.0(3) . . ?
C30 C29 C34 120.7(3) . . ?
C28 C29 C34 121.2(3) . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 117.7(3) . . ?
C28 C33 C37 121.1(2) . . ?
C32 C33 C37 121.1(3) . . ?
C35B C34 C36B 113.9(15) . . ?
C35B C34 C29 119.8(6) . . ?
C36B C34 C29 108.0(8) . . ?
C35B C34 C36 97.5(8) . . ?
C29 C34 C36 115.4(8) . . ?
C36B C34 C35 121.9(8) . . ?
C29 C34 C35 106.4(6) . . ?
C36 C34 C35 105(2) . . ?
C35B C34 H34 103.0 . . ?
C36B C34 H34 100.2 . . ?
C29 C34 H34 110.0 . . ?
C36 C34 H34 110.0 . . ?
C35 C34 H34 110.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34 C36B H36D 109.5 . . ?
C34 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C33 C37 C39 112.2(3) . . ?
C33 C37 C38 110.1(3) . . ?
C39 C37 C38 110.9(3) . . ?
C33 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 C42 C43 109.1(4) . . ?
O2 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
O2 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O3 C43 C42 112.2(4) . . ?
O3 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
O3 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 O3 118.7(7) . . ?
C45 C44 H44A 107.6 . . ?
O3 C44 H44A 107.6 . . ?
C45 C44 H44B 107.6 . . ?
O3 C44 H44B 107.6 . . ?
H44A C44 H44B 107.1 . . ?
O4 C45 C44 104.4(7) . . ?
O4 C45 H45A 110.9 . . ?
C44 C45 H45A 110.9 . . ?
O4 C45 H45B 110.9 . . ?
C44 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
C47 C46 O4 110.9(6) . . ?
C47 C46 K1 134.9(5) . 5_767 ?
O4 C46 K1 55.2(3) . 5_767 ?
C47 C46 H46A 109.5 . . ?
O4 C46 H46A 109.5 . . ?
K1 C46 H46A 115.6 5_767 . ?
C47 C46 H46B 109.5 . . ?
O4 C46 H46B 109.5 . . ?
K1 C46 H46B 55.0 5_767 . ?
H46A C46 H46B 108.0 . . ?
O5 C47 C46 108.8(6) . . ?
O5 C47 H47A 109.9 . . ?
C46 C47 H47A 109.9 . . ?
O5 C47 H47B 109.9 . . ?
C46 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
O5 C48 C49 109.1(7) . . ?
O5 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
O5 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
O6 C49 C48 104.8(6) . . ?
O6 C49 H49A 110.8 . . ?
C48 C49 H49A 110.8 . . ?
O6 C49 H49B 110.8 . . ?
C48 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
C45B C44B O3 97.4(8) . . ?
C45B C44B H44C 112.3 . . ?
O3 C44B H44C 112.3 . . ?
C45B C44B H44D 112.3 . . ?
O3 C44B H44D 112.3 . . ?
H44C C44B H44D 109.9 . . ?
C44B C45B O4 116.6(9) . . ?
C44B C45B H45C 108.1 . . ?
O4 C45B H45C 108.1 . . ?
C44B C45B H45D 108.1 . . ?
O4 C45B H45D 108.1 . . ?
H45C C45B H45D 107.3 . . ?
O4 C46B C47B 96.3(7) . . ?
O4 C46B H46C 112.5 . . ?
C47B C46B H46C 112.5 . . ?
O4 C46B H46D 112.5 . . ?
C47B C46B H46D 112.5 . . ?
H46C C46B H46D 110.0 . . ?
O5B C47B C46B 110.5(8) . . ?
O5B C47B H47C 109.5 . . ?
C46B C47B H47C 109.5 . . ?
O5B C47B H47D 109.5 . . ?
C46B C47B H47D 109.5 . . ?
H47C C47B H47D 108.1 . . ?
O5B C48B C49B 111.8(10) . . ?
C49B C48B K1 77.4(7) . . ?
O5B C48B H48C 109.3 . . ?
C49B C48B H48C 109.3 . . ?
K1 C48B H48C 96.7 . . ?
O5B C48B H48D 109.3 . . ?
C49B C48B H48D 109.3 . . ?
K1 C48B H48D 149.9 . . ?
H48C C48B H48D 107.9 . . ?
O6B C49B C48B 110.2(10) . . ?
O6B C49B K1 45.6(5) . . ?
C48B C49B K1 77.6(6) . . ?
O6B C49B H49C 109.6 . . ?
C48B C49B H49C 109.6 . . ?
K1 C49B H49C 92.6 . . ?
O6B C49B H49D 109.6 . . ?
C48B C49B H49D 109.6 . . ?
K1 C49B H49D 153.2 . . ?
H49C C49B H49D 108.1 . . ?
O6 C50 C51B 116.2(5) . . ?
O6 C50 C51 111.8(4) . . ?
C51B C50 O6B 106.6(5) . . ?
C51 C50 O6B 119.1(4) . . ?
O6 C50 H50A 109.3 . . ?
C51B C50 H50A 74.9 . . ?
C51 C50 H50A 109.3 . . ?
O6B C50 H50A 83.9 . . ?
O6 C50 H50B 109.3 . . ?
C51B C50 H50B 130.6 . . ?
C51 C50 H50B 109.3 . . ?
O6B C50 H50B 122.8 . . ?
H50A C50 H50B 107.9 . . ?
O1 C51 C50 114.1(6) . . ?
O1 C51 H51A 108.7 . . ?
C50 C51 H51A 108.7 . . ?
O1 C51 H51B 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C50 C51B O1B 127.0(8) . . ?
C50 C51B K1 83.7(4) . . ?
O1B C51B K1 48.8(5) . . ?
C50 C51B H51C 105.6 . . ?
O1B C51B H51C 105.6 . . ?
K1 C51B H51C 101.2 . . ?
C50 C51B H51D 105.6 . . ?
O1B C51B H51D 105.6 . . ?
K1 C51B H51D 147.3 . . ?
H51C C51B H51D 106.1 . . ?
C1 N1 C2 114.2(2) . . ?
C1 N1 C4 120.8(2) . . ?
C2 N1 C4 124.8(2) . . ?
C1 N2 C3 113.7(2) . . ?
C1 N2 C28 122.4(2) . . ?
C3 N2 C28 123.8(2) . . ?
C2 N3 C16 115.5(2) . . ?
C51 O1 C40 113.6(9) . . ?
C51 O1 K1 128.3(6) . . ?
C40 O1 K1 116.9(7) . . ?
C40B O1B C51B 137.6(12) . . ?
C40B O1B K1 113.1(11) . . ?
C51B O1B K1 109.2(6) . . ?
C41 O2 C42 114.1(6) . . ?
C42 O2 C41B 110.7(6) . . ?
C41 O2 K1 117.1(6) . . ?
C42 O2 K1 116.6(3) . . ?
C41B O2 K1 115.1(7) . . ?
C43 O3 C44B 94.8(5) . . ?
C43 O3 C44 124.6(5) . . ?
C43 O3 K1 117.8(2) . . ?
C44B O3 K1 128.0(5) . . ?
C44 O3 K1 111.8(4) . . ?
C45 O4 C46B 68.3(6) . . ?
C45 O4 C46 110.6(6) . . ?
C46B O4 C45B 97.6(7) . . ?
C46 O4 C45B 138.1(5) . . ?
C45 O4 K1 137.4(5) . 5_767 ?
C46B O4 K1 134.5(5) . 5_767 ?
C46 O4 K1 96.8(3) . 5_767 ?
C45B O4 K1 110.5(4) . 5_767 ?
C45 O4 K1 110.6(4) . . ?
C46B O4 K1 118.5(4) . . ?
C46 O4 K1 108.2(3) . . ?
C45B O4 K1 103.2(4) . . ?
K1 O4 K1 89.70(8) 5_767 . ?
C48 O5 C47 109.9(7) . . ?
C48 O5 K1 113.3(5) . . ?
C47 O5 K1 111.2(4) . . ?
C50 O6 C49 109.2(6) . . ?
C50 O6 K1 120.6(4) . . ?
C49 O6 K1 117.4(5) . . ?
C48B O5B C47B 114.8(10) . . ?
C48B O5B K1 115.1(7) . . ?
C47B O5B K1 120.2(6) . . ?
C49B O6B C50 115.8(7) . . ?
C49B O6B K1 111.7(6) . . ?
C50 O6B K1 114.4(4) . . ?
O6B K1 O5B 64.0(2) . . ?
O6B K1 O3 160.21(17) . . ?
O5B K1 O3 106.59(16) . . ?
O6B K1 O1 63.4(2) . . ?
O5B K1 O1 123.5(2) . . ?
O3 K1 O1 116.08(18) . . ?
O6B K1 O2 123.44(17) . . ?
O5B K1 O2 161.1(2) . . ?
O3 K1 O2 60.26(9) . . ?
O1 K1 O2 60.09(17) . . ?
O6B K1 O1B 64.3(3) . . ?
O5B K1 O1B 128.0(3) . . ?
O3 K1 O1B 120.2(2) . . ?
O1 K1 O1B 13.33(16) . . ?
O2 K1 O1B 60.5(2) . . ?
O6B K1 O6 14.57(14) . . ?
O5B K1 O6 68.3(2) . . ?
O3 K1 O6 147.58(13) . . ?
O1 K1 O6 55.68(19) . . ?
O2 K1 O6 114.56(13) . . ?
O1B K1 O6 60.1(2) . . ?
O6B K1 O5 53.5(2) . . ?
O5B K1 O5 11.50(18) . . ?
O3 K1 O5 118.07(14) . . ?
O1 K1 O5 115.1(2) . . ?
O2 K1 O5 167.60(17) . . ?
O1B K1 O5 117.8(2) . . ?
O6 K1 O5 59.41(18) . . ?
O6B K1 O4 96.69(17) . 5_767 ?
O5B K1 O4 106.9(2) . 5_767 ?
O3 K1 O4 102.84(10) . 5_767 ?
O1 K1 O4 98.13(11) . 5_767 ?
O2 K1 O4 90.11(10) . 5_767 ?
O1B K1 O4 84.82(14) . 5_767 ?
O6 K1 O4 109.28(14) . 5_767 ?
O5 K1 O4 102.08(17) . 5_767 ?
O6B K1 O4 116.88(18) . . ?
O5B K1 O4 54.08(18) . . ?
O3 K1 O4 60.48(11) . . ?
O1 K1 O4 171.50(12) . . ?
O2 K1 O4 119.17(10) . . ?
O1B K1 O4 175.09(15) . . ?
O6 K1 O4 122.35(14) . . ?
O5 K1 O4 63.69(15) . . ?
O4 K1 O4 90.30(8) 5_767 . ?
O6B K1 C49B 22.7(3) . . ?
O5B K1 C49B 42.9(3) . . ?
O3 K1 C49B 141.1(2) . . ?
O1 K1 C49B 81.3(3) . . ?
O2 K1 C49B 139.3(3) . . ?
O1B K1 C49B 85.1(3) . . ?
O6 K1 C49B 25.6(3) . . ?
O5 K1 C49B 33.8(3) . . ?
O4 K1 C49B 109.0(3) 5_767 . ?
O4 K1 C49B 97.0(2) . . ?
O6B K1 C48B 43.9(2) . . ?
O5B K1 C48B 20.7(2) . . ?
O3 K1 C48B 127.11(18) . . ?
O1 K1 C48B 106.0(2) . . ?
O2 K1 C48B 163.55(18) . . ?
O1B K1 C48B 108.3(3) . . ?
O6 K1 C48B 50.5(2) . . ?
O5 K1 C48B 9.54(17) . . ?
O4 K1 C48B 101.23(19) 5_767 . ?
O4 K1 C48B 73.11(18) . . ?
C49B K1 C48B 25.0(3) . . ?
C41 C40 O1 108.2(18) . . ?
C41 C40 H40A 110.1 . . ?
O1 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
O1 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
O2 C41 C40 125.8(15) . . ?
O2 C41 H41A 105.9 . . ?
C40 C41 H41A 105.9 . . ?
O2 C41 H41B 105.9 . . ?
C40 C41 H41B 105.9 . . ?
H41A C41 H41B 106.2 . . ?
O1B C40B C41B 126(3) . . ?
O1B C40B K1 47.4(9) . . ?
C41B C40B K1 90.9(16) . . ?
O1B C40B H40C 105.8 . . ?
C41B C40B H40C 105.8 . . ?
K1 C40B H40C 89.3 . . ?
O1B C40B H40D 105.8 . . ?
C41B C40B H40D 105.8 . . ?
K1 C40B H40D 152.7 . . ?
H40C C40B H40D 106.2 . . ?
C40B C41B O2 96.0(17) . . ?
C40B C41B H41C 112.6 . . ?
O2 C41B H41C 112.6 . . ?
C40B C41B H41D 112.6 . . ?
O2 C41B H41D 112.6 . . ?
H41C C41B H41D 110.1 . . ?

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
N3 C2 C3 N2 178.9(3) . . . . ?
N1 C2 C3 N2 0.4(3) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
N1 C4 C5 C6 177.9(2) . . . . ?
C9 C4 C5 C10 179.6(3) . . . . ?
N1 C4 C5 C10 -2.8(4) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C10 C5 C6 C7 -178.6(3) . . . . ?
C5 C6 C7 C8 -0.9(5) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C7 C8 C9 C4 0.9(5) . . . . ?
C7 C8 C9 C13 -177.3(3) . . . . ?
C5 C4 C9 C8 -1.0(4) . . . . ?
N1 C4 C9 C8 -178.7(3) . . . . ?
C5 C4 C9 C13 177.2(3) . . . . ?
N1 C4 C9 C13 -0.4(4) . . . . ?
C4 C5 C10 C11 122.7(3) . . . . ?
C6 C5 C10 C11 -58.0(4) . . . . ?
C4 C5 C10 C12 -112.7(3) . . . . ?
C6 C5 C10 C12 66.7(4) . . . . ?
C8 C9 C13 C14 97.8(4) . . . . ?
C4 C9 C13 C14 -80.4(4) . . . . ?
C8 C9 C13 C15 -26.4(4) . . . . ?
C4 C9 C13 C15 155.4(3) . . . . ?
N3 C16 C17 C18 177.6(2) . . . . ?
C21 C16 C17 C18 1.7(4) . . . . ?
N3 C16 C17 C22 1.2(4) . . . . ?
C21 C16 C17 C22 -174.7(2) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C22 C17 C18 C19 176.2(3) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C19 C20 C21 C16 0.8(4) . . . . ?
C19 C20 C21 C25 179.0(3) . . . . ?
N3 C16 C21 C20 -178.0(2) . . . . ?
C17 C16 C21 C20 -2.0(4) . . . . ?
N3 C16 C21 C25 3.7(4) . . . . ?
C17 C16 C21 C25 179.7(2) . . . . ?
C18 C17 C22 C23 -84.4(4) . . . . ?
C16 C17 C22 C23 91.9(3) . . . . ?
C18 C17 C22 C24 36.1(4) . . . . ?
C16 C17 C22 C24 -147.5(3) . . . . ?
C20 C21 C25 C27 35.5(4) . . . . ?
C16 C21 C25 C27 -146.2(3) . . . . ?
C20 C21 C25 C26 -90.3(3) . . . . ?
C16 C21 C25 C26 88.0(3) . . . . ?
C33 C28 C29 C30 0.5(5) . . . . ?
N2 C28 C29 C30 -178.6(3) . . . . ?
C33 C28 C29 C34 -179.2(3) . . . . ?
N2 C28 C29 C34 1.7(5) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C34 C29 C30 C31 178.8(4) . . . . ?
C29 C30 C31 C32 0.3(6) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C29 C28 C33 C32 0.5(4) . . . . ?
N2 C28 C33 C32 179.6(2) . . . . ?
C29 C28 C33 C37 -176.4(3) . . . . ?
N2 C28 C33 C37 2.6(4) . . . . ?
C31 C32 C33 C28 -1.2(5) . . . . ?
C31 C32 C33 C37 175.8(3) . . . . ?
C30 C29 C34 C35B -69.1(16) . . . . ?
C28 C29 C34 C35B 110.6(15) . . . . ?
C30 C29 C34 C36B 63.5(16) . . . . ?
C28 C29 C34 C36B -116.8(15) . . . . ?
C30 C29 C34 C36 46.9(17) . . . . ?
C28 C29 C34 C36 -133.5(16) . . . . ?
C30 C29 C34 C35 -69.0(12) . . . . ?
C28 C29 C34 C35 110.7(11) . . . . ?
C28 C33 C37 C39 -129.9(3) . . . . ?
C32 C33 C37 C39 53.2(4) . . . . ?
C28 C33 C37 C38 106.1(3) . . . . ?
C32 C33 C37 C38 -70.8(4) . . . . ?
O2 C42 C43 O3 56.0(6) . . . . ?
O3 C44 C45 O4 -63.1(9) . . . . ?
O4 C46 C47 O5 -69.3(8) . . . . ?
K1 C46 C47 O5 -8.0(11) 5_767 . . . ?
O5 C48 C49 O6 67.2(9) . . . . ?
O3 C44B C45B O4 -62.2(10) . . . . ?
O4 C46B C47B O5B 66.9(10) . . . . ?
O5B C48B C49B O6B -60.7(13) . . . . ?
K1 C48B C49B O6B -32.3(7) . . . . ?
O5B C48B C49B K1 -28.3(8) . . . . ?
O6 C50 C51 O1 -28.9(9) . . . . ?
C51B C50 C51 O1 76.1(10) . . . . ?
O6B C50 C51 O1 -1.6(9) . . . . ?
O6 C50 C51B O1B 26.0(13) . . . . ?
C51 C50 C51B O1B -65.4(11) . . . . ?
O6B C50 C51B O1B 51.6(11) . . . . ?
O6 C50 C51B K1 1.9(5) . . . . ?
C51 C50 C51B K1 -89.5(8) . . . . ?
O6B C50 C51B K1 27.5(4) . . . . ?
N2 C1 N1 C2 1.1(3) . . . . ?
N2 C1 N1 C4 176.7(2) . . . . ?
N3 C2 N1 C1 -179.8(2) . . . . ?
C3 C2 N1 C1 -1.0(3) . . . . ?
N3 C2 N1 C4 4.8(4) . . . . ?
C3 C2 N1 C4 -176.4(2) . . . . ?
C5 C4 N1 C1 -73.9(3) . . . . ?
C9 C4 N1 C1 103.8(3) . . . . ?
C5 C4 N1 C2 101.2(3) . . . . ?
C9 C4 N1 C2 -81.1(3) . . . . ?
N1 C1 N2 C3 -0.8(3) . . . . ?
N1 C1 N2 C28 -177.9(2) . . . . ?
C2 C3 N2 C1 0.3(3) . . . . ?
C2 C3 N2 C28 177.3(2) . . . . ?
C33 C28 N2 C1 -94.7(3) . . . . ?
C29 C28 N2 C1 84.4(3) . . . . ?
C33 C28 N2 C3 88.5(3) . . . . ?
C29 C28 N2 C3 -92.4(3) . . . . ?
C3 C2 N3 C16 1.0(4) . . . . ?
N1 C2 N3 C16 179.3(2) . . . . ?
C17 C16 N3 C2 75.1(3) . . . . ?
C21 C16 N3 C2 -109.0(3) . . . . ?
C50 C51 O1 C40 -158.5(9) . . . . ?
C50 C51 O1 K1 8.4(10) . . . . ?
C50 C51B O1B C40B 143.7(18) . . . . ?
K1 C51B O1B C40B 176(2) . . . . ?
C50 C51B O1B K1 -32.6(11) . . . . ?
C43 C42 O2 C41 174.4(10) . . . . ?
C43 C42 O2 C41B -178.3(10) . . . . ?
C43 C42 O2 K1 -44.2(5) . . . . ?
C42 C43 O3 C44B -179.2(6) . . . . ?
C42 C43 O3 C44 167.9(6) . . . . ?
C42 C43 O3 K1 -41.3(5) . . . . ?
C45B C44B O3 C43 -168.2(8) . . . . ?
C45B C44B O3 C44 -8.5(9) . . . . ?
C45B C44B O3 K1 60.7(10) . . . . ?
C45 C44 O3 C43 -179.9(6) . . . . ?
C45 C44 O3 C44B 155.2(19) . . . . ?
C45 C44 O3 K1 27.8(9) . . . . ?
C44 C45 O4 C46B 174.0(8) . . . . ?
C44 C45 O4 C46 -179.6(6) . . . . ?
C44 C45 O4 C45B -20.4(10) . . . . ?
C44 C45 O4 K1 -53.0(8) . . . 5_767 ?
C44 C45 O4 K1 60.5(7) . . . . ?
C47B C46B O4 C45 -162.8(8) . . . . ?
C47B C46B O4 C46 26.0(5) . . . . ?
C47B C46B O4 C45B -170.0(7) . . . . ?
C47B C46B O4 K1 61.1(8) . . . 5_767 ?
C47B C46B O4 K1 -60.5(8) . . . . ?
C47 C46 O4 C45 -82.3(7) . . . . ?
K1 C46 O4 C45 146.8(5) 5_767 . . . ?
C47 C46 O4 C46B -73.6(8) . . . . ?
K1 C46 O4 C46B 155.6(7) 5_767 . . . ?
C47 C46 O4 C45B -97.8(9) . . . . ?
K1 C46 O4 C45B 131.4(7) 5_767 . . . ?
C47 C46 O4 K1 130.9(6) . . . 5_767 ?
C47 C46 O4 K1 38.9(7) . . . . ?
K1 C46 O4 K1 -91.93(17) 5_767 . . . ?
C44B C45B O4 C45 151.3(18) . . . . ?
C44B C45B O4 C46B 164.8(10) . . . . ?
C44B C45B O4 C46 -179.0(8) . . . . ?
C44B C45B O4 K1 -51.7(10) . . . 5_767 ?
C44B C45B O4 K1 43.1(10) . . . . ?
C49 C48 O5 C47 -177.4(7) . . . . ?
C49 C48 O5 K1 -52.2(8) . . . . ?
C46 C47 O5 C48 -172.3(7) . . . . ?
C46 C47 O5 K1 61.4(7) . . . . ?
C51B C50 O6 C49 137.8(8) . . . . ?
C51 C50 O6 C49 176.7(7) . . . . ?
O6B C50 O6 C49 64.5(11) . . . . ?
C51B C50 O6 K1 -2.8(8) . . . . ?
C51 C50 O6 K1 36.1(6) . . . . ?
O6B C50 O6 K1 -76.0(11) . . . . ?
C48 C49 O6 C50 167.8(6) . . . . ?
C48 C49 O6 K1 -50.2(9) . . . . ?
C49B C48B O5B C47B -172.4(9) . . . . ?
K1 C48B O5B C47B 146.0(13) . . . . ?
C49B C48B O5B K1 41.6(12) . . . . ?
C46B C47B O5B C48B 168.7(9) . . . . ?
C46B C47B O5B K1 -47.2(11) . . . . ?
C48B C49B O6B C50 -179.6(7) . . . . ?
K1 C49B O6B C50 133.4(8) . . . . ?
C48B C49B O6B K1 47.0(11) . . . . ?
O6 C50 O6B C49B -57.6(11) . . . . ?
C51B C50 O6B C49B -173.9(8) . . . . ?
C51 C50 O6B C49B -137.3(8) . . . . ?
O6 C50 O6B K1 74.5(11) . . . . ?
C51B C50 O6B K1 -41.7(7) . . . . ?
C51 C50 O6B K1 -5.2(6) . . . . ?
C49B O6B K1 O5B -19.1(8) . . . . ?
C50 O6B K1 O5B -153.2(5) . . . . ?
C49B O6B K1 O3 46.3(9) . . . . ?
C50 O6B K1 O3 -87.8(7) . . . . ?
C49B O6B K1 O1 139.6(8) . . . . ?
C50 O6B K1 O1 5.6(3) . . . . ?
C49B O6B K1 O2 140.8(7) . . . . ?
C50 O6B K1 O2 6.7(5) . . . . ?
C49B O6B K1 O1B 154.4(8) . . . . ?
C50 O6B K1 O1B 20.4(4) . . . . ?
C49B O6B K1 O6 84.9(13) . . . . ?
C50 O6B K1 O6 -49.2(9) . . . . ?
C49B O6B K1 O5 -24.5(7) . . . . ?
C50 O6B K1 O5 -158.6(5) . . . . ?
C49B O6B K1 O4 -124.6(7) . . . 5_767 ?
C50 O6B K1 O4 101.3(4) . . . 5_767 ?
C49B O6B K1 O4 -30.9(8) . . . . ?
C50 O6B K1 O4 -164.9(3) . . . . ?
C50 O6B K1 C49B -134.1(9) . . . . ?
C49B O6B K1 C48B -25.4(7) . . . . ?
C50 O6B K1 C48B -159.4(6) . . . . ?
C48B O5B K1 O6B -12.4(8) . . . . ?
C47B O5B K1 O6B -156.4(8) . . . . ?
C48B O5B K1 O3 -173.7(8) . . . . ?
C47B O5B K1 O3 42.3(8) . . . . ?
C48B O5B K1 O1 -35.3(10) . . . . ?
C47B O5B K1 O1 -179.3(6) . . . . ?
C48B O5B K1 O2 -130.3(7) . . . . ?
C47B O5B K1 O2 85.7(11) . . . . ?
C48B O5B K1 O1B -19.8(11) . . . . ?
C47B O5B K1 O1B -163.8(6) . . . . ?
C48B O5B K1 O6 -27.6(8) . . . . ?
C47B O5B K1 O6 -171.7(8) . . . . ?
C48B O5B K1 O5 10.0(13) . . . . ?
C47B O5B K1 O5 -134(2) . . . . ?
C48B O5B K1 O4 76.9(9) . . . 5_767 ?
C47B O5B K1 O4 -67.1(7) . . . 5_767 ?
C48B O5B K1 O4 154.6(10) . . . . ?
C47B O5B K1 O4 10.6(6) . . . . ?
C48B O5B K1 C49B -23.1(8) . . . . ?
C47B O5B K1 C49B -167.1(10) . . . . ?
C47B O5B K1 C48B -144.0(14) . . . . ?
C43 O3 K1 O6B 119.7(6) . . . . ?
C44B O3 K1 O6B -118.3(8) . . . . ?
C44 O3 K1 O6B -85.9(7) . . . . ?
C43 O3 K1 O5B 178.2(4) . . . . ?
C44B O3 K1 O5B -59.8(7) . . . . ?
C44 O3 K1 O5B -27.4(5) . . . . ?
C43 O3 K1 O1 36.3(3) . . . . ?
C44B O3 K1 O1 158.2(6) . . . . ?
C44 O3 K1 O1 -169.4(5) . . . . ?
C43 O3 K1 O2 13.1(3) . . . . ?
C44B O3 K1 O2 135.0(6) . . . . ?
C44 O3 K1 O2 167.4(5) . . . . ?
C43 O3 K1 O1B 21.9(4) . . . . ?
C44B O3 K1 O1B 143.8(6) . . . . ?
C44 O3 K1 O1B 176.3(5) . . . . ?
C43 O3 K1 O6 102.7(4) . . . . ?
C44B O3 K1 O6 -135.4(6) . . . . ?
C44 O3 K1 O6 -102.9(5) . . . . ?
C43 O3 K1 O5 179.0(3) . . . . ?
C44B O3 K1 O5 -59.0(7) . . . . ?
C44 O3 K1 O5 -26.6(5) . . . . ?
C43 O3 K1 O4 -69.6(3) . . . 5_767 ?
C44B O3 K1 O4 52.4(6) . . . 5_767 ?
C44 O3 K1 O4 84.8(5) . . . 5_767 ?
C43 O3 K1 O4 -152.5(3) . . . . ?
C44B O3 K1 O4 -30.5(6) . . . . ?
C44 O3 K1 O4 1.9(5) . . . . ?
C43 O3 K1 C49B 146.0(5) . . . . ?
C44B O3 K1 C49B -92.0(8) . . . . ?
C44 O3 K1 C49B -59.6(6) . . . . ?
C43 O3 K1 C48B 175.4(4) . . . . ?
C44B O3 K1 C48B -62.6(7) . . . . ?
C44 O3 K1 C48B -30.2(5) . . . . ?
C51 O1 K1 O6B -8.7(7) . . . . ?
C40 O1 K1 O6B 157.8(8) . . . . ?
C51 O1 K1 O5B 14.4(8) . . . . ?
C40 O1 K1 O5B -179.1(8) . . . . ?
C51 O1 K1 O3 149.2(7) . . . . ?
C40 O1 K1 O3 -44.3(8) . . . . ?
C51 O1 K1 O2 172.5(7) . . . . ?
C40 O1 K1 O2 -21.0(8) . . . . ?
C51 O1 K1 O1B -99.6(18) . . . . ?
C40 O1 K1 O1B 66.9(15) . . . . ?
C51 O1 K1 O6 5.7(7) . . . . ?
C40 O1 K1 O6 172.2(8) . . . . ?
C51 O1 K1 O5 5.4(7) . . . . ?
C40 O1 K1 O5 171.8(8) . . . . ?
C51 O1 K1 O4 -102.1(7) . . . 5_767 ?
C40 O1 K1 O4 64.4(8) . . . 5_767 ?
C51 O1 K1 C49B 6.0(7) . . . . ?
C40 O1 K1 C49B 172.5(8) . . . . ?
C51 O1 K1 C48B 2.1(7) . . . . ?
C40 O1 K1 C48B 168.6(8) . . . . ?
C41 O2 K1 O6B 0.8(10) . . . . ?
C42 O2 K1 O6B -139.5(3) . . . . ?
C41B O2 K1 O6B -7.4(9) . . . . ?
C41 O2 K1 O5B 108.6(11) . . . . ?
C42 O2 K1 O5B -31.7(7) . . . . ?
C41B O2 K1 O5B 100.4(10) . . . . ?
C41 O2 K1 O3 157.9(9) . . . . ?
C42 O2 K1 O3 17.6(3) . . . . ?
C41B O2 K1 O3 149.7(8) . . . . ?
C41 O2 K1 O1 2.0(9) . . . . ?
C42 O2 K1 O1 -138.3(3) . . . . ?
C41B O2 K1 O1 -6.2(8) . . . . ?
C41 O2 K1 O1B -13.3(9) . . . . ?
C42 O2 K1 O1B -153.6(3) . . . . ?
C41B O2 K1 O1B -21.5(8) . . . . ?
C41 O2 K1 O6 14.0(9) . . . . ?
C42 O2 K1 O6 -126.3(3) . . . . ?
C41B O2 K1 O6 5.9(8) . . . . ?
C41 O2 K1 O5 72.2(11) . . . . ?
C42 O2 K1 O5 -68.1(7) . . . . ?
C41B O2 K1 O5 64.1(10) . . . . ?
C41 O2 K1 O4 -97.3(9) . . . 5_767 ?
C42 O2 K1 O4 122.4(3) . . . 5_767 ?
C41B O2 K1 O4 -105.5(8) . . . 5_767 ?
C41 O2 K1 O4 172.3(9) . . . . ?
C42 O2 K1 O4 32.0(3) . . . . ?
C41B O2 K1 O4 164.1(8) . . . . ?
C41 O2 K1 C49B 22.7(10) . . . . ?
C42 O2 K1 C49B -117.6(4) . . . . ?
C41B O2 K1 C49B 14.6(9) . . . . ?
C41 O2 K1 C48B 36.6(11) . . . . ?
C42 O2 K1 C48B -103.6(7) . . . . ?
C41B O2 K1 C48B 28.5(10) . . . . ?
C40B O1B K1 O6B -175.4(13) . . . . ?
C51B O1B K1 O6B 1.9(6) . . . . ?
C40B O1B K1 O5B -168.0(12) . . . . ?
C51B O1B K1 O5B 9.3(7) . . . . ?
C40B O1B K1 O3 -17.3(13) . . . . ?
C51B O1B K1 O3 160.0(6) . . . . ?
C40B O1B K1 O1 -93(2) . . . . ?
C51B O1B K1 O1 84.4(15) . . . . ?
C40B O1B K1 O2 -8.5(12) . . . . ?
C51B O1B K1 O2 168.8(6) . . . . ?
C40B O1B K1 O6 -159.6(13) . . . . ?
C51B O1B K1 O6 17.7(5) . . . . ?
C40B O1B K1 O5 -174.5(12) . . . . ?
C51B O1B K1 O5 2.8(7) . . . . ?
C40B O1B K1 O4 84.6(12) . . . 5_767 ?
C51B O1B K1 O4 -98.1(6) . . . 5_767 ?
C40B O1B K1 C49B -165.8(13) . . . . ?
C51B O1B K1 C49B 11.5(6) . . . . ?
C40B O1B K1 C48B -175.3(12) . . . . ?
C51B O1B K1 C48B 2.0(6) . . . . ?
C50 O6 K1 O6B 94.3(12) . . . . ?
C49 O6 K1 O6B -43.2(10) . . . . ?
C50 O6 K1 O5B 164.1(5) . . . . ?
C49 O6 K1 O5B 26.6(6) . . . . ?
C50 O6 K1 O3 -108.9(5) . . . . ?
C49 O6 K1 O3 113.6(6) . . . . ?
C50 O6 K1 O1 -23.6(4) . . . . ?
C49 O6 K1 O1 -161.1(6) . . . . ?
C50 O6 K1 O2 -36.3(4) . . . . ?
C49 O6 K1 O2 -173.7(6) . . . . ?
C50 O6 K1 O1B -8.8(4) . . . . ?
C49 O6 K1 O1B -146.3(6) . . . . ?
C50 O6 K1 O5 156.0(5) . . . . ?
C49 O6 K1 O5 18.5(6) . . . . ?
C50 O6 K1 O4 63.1(4) . . . 5_767 ?
C49 O6 K1 O4 -74.4(6) . . . 5_767 ?
C50 O6 K1 O4 166.3(4) . . . . ?
C49 O6 K1 O4 28.8(6) . . . . ?
C50 O6 K1 C49B 156.9(8) . . . . ?
C49 O6 K1 C49B 19.5(9) . . . . ?
C50 O6 K1 C48B 151.9(5) . . . . ?
C49 O6 K1 C48B 14.4(6) . . . . ?
C48 O5 K1 O6B 34.3(5) . . . . ?
C47 O5 K1 O6B 158.7(6) . . . . ?
C48 O5 K1 O5B -120(2) . . . . ?
C47 O5 K1 O5B 3.9(16) . . . . ?
C48 O5 K1 O3 -124.4(5) . . . . ?
C47 O5 K1 O3 -0.1(6) . . . . ?
C48 O5 K1 O1 18.7(5) . . . . ?
C47 O5 K1 O1 143.0(5) . . . . ?
C48 O5 K1 O2 -45.6(9) . . . . ?
C47 O5 K1 O2 78.8(8) . . . . ?
C48 O5 K1 O1B 33.2(6) . . . . ?
C47 O5 K1 O1B 157.6(5) . . . . ?
C48 O5 K1 O6 18.3(5) . . . . ?
C47 O5 K1 O6 142.7(6) . . . . ?
C48 O5 K1 O4 123.7(5) . . . 5_767 ?
C47 O5 K1 O4 -111.9(5) . . . 5_767 ?
C48 O5 K1 O4 -152.0(5) . . . . ?
C47 O5 K1 O4 -27.6(5) . . . . ?
C48 O5 K1 C49B 17.6(5) . . . . ?
C47 O5 K1 C49B 142.0(8) . . . . ?
C48 O5 K1 C48B 37.9(12) . . . . ?
C47 O5 K1 C48B 162.2(16) . . . . ?
C45 O4 K1 O6B 120.7(5) . . . . ?
C46B O4 K1 O6B 44.9(7) . . . . ?
C46 O4 K1 O6B -0.6(4) . . . . ?
C45B O4 K1 O6B 151.3(5) . . . . ?
K1 O4 K1 O6B -97.66(18) 5_767 . . . ?
C45 O4 K1 O5B 107.6(6) . . . . ?
C46B O4 K1 O5B 31.8(7) . . . . ?
C46 O4 K1 O5B -13.7(4) . . . . ?
C45B O4 K1 O5B 138.2(5) . . . . ?
K1 O4 K1 O5B -110.8(3) 5_767 . . . ?
C45 O4 K1 O3 -37.0(5) . . . . ?
C46B O4 K1 O3 -112.8(6) . . . . ?
C46 O4 K1 O3 -158.3(4) . . . . ?
C45B O4 K1 O3 -6.4(5) . . . . ?
K1 O4 K1 O3 104.63(12) 5_767 . . . ?
C45 O4 K1 O2 -51.3(5) . . . . ?
C46B O4 K1 O2 -127.1(6) . . . . ?
C46 O4 K1 O2 -172.6(3) . . . . ?
C45B O4 K1 O2 -20.7(5) . . . . ?
K1 O4 K1 O2 90.29(12) 5_767 . . . ?
C45 O4 K1 O6 105.2(5) . . . . ?
C46B O4 K1 O6 29.4(7) . . . . ?
C46 O4 K1 O6 -16.2(4) . . . . ?
C45B O4 K1 O6 135.8(5) . . . . ?
K1 O4 K1 O6 -113.22(15) 5_767 . . . ?
C45 O4 K1 O5 115.0(5) . . . . ?
C46B O4 K1 O5 39.2(6) . . . . ?
C46 O4 K1 O5 -6.3(4) . . . . ?
C45B O4 K1 O5 145.6(5) . . . . ?
K1 O4 K1 O5 -103.4(2) 5_767 . . . ?
C45 O4 K1 O4 -141.6(6) . . . 5_767 ?
C46B O4 K1 O4 142.6(7) . . . 5_767 ?
C46 O4 K1 O4 97.1(4) . . . 5_767 ?
C45B O4 K1 O4 -111.0(5) . . . 5_767 ?
K1 O4 K1 O4 0.0 5_767 . . 5_767 ?
C45 O4 K1 C49B 109.2(6) . . . . ?
C46B O4 K1 C49B 33.4(7) . . . . ?
C46 O4 K1 C49B -12.1(4) . . . . ?
C45B O4 K1 C49B 139.8(5) . . . . ?
K1 O4 K1 C49B -109.2(3) 5_767 . . . ?
C45 O4 K1 C48B 116.7(6) . . . . ?
C46B O4 K1 C48B 40.9(6) . . . . ?
C46 O4 K1 C48B -4.6(4) . . . . ?
C45B O4 K1 C48B 147.3(5) . . . . ?
K1 O4 K1 C48B -101.7(2) 5_767 . . . ?
C48B C49B K1 O6B -135.3(12) . . . . ?
O6B C49B K1 O5B 154.4(10) . . . . ?
C48B C49B K1 O5B 19.1(6) . . . . ?
O6B C49B K1 O3 -157.1(5) . . . . ?
C48B C49B K1 O3 67.6(8) . . . . ?
O6B C49B K1 O1 -35.9(7) . . . . ?
C48B C49B K1 O1 -171.2(7) . . . . ?
O6B C49B K1 O2 -53.9(9) . . . . ?
C48B C49B K1 O2 170.7(5) . . . . ?
O6B C49B K1 O1B -23.0(7) . . . . ?
C48B C49B K1 O1B -158.3(7) . . . . ?
O6B C49B K1 O6 -35.4(5) . . . . ?
C48B C49B K1 O6 -170.7(11) . . . . ?
O6B C49B K1 O5 143.1(10) . . . . ?
C48B C49B K1 O5 7.8(5) . . . . ?
O6B C49B K1 O4 59.8(7) . . . 5_767 ?
C48B C49B K1 O4 -75.5(6) . . . 5_767 ?
O6B C49B K1 O4 152.5(7) . . . . ?
C48B C49B K1 O4 17.2(7) . . . . ?
O6B C49B K1 C48B 135.3(12) . . . . ?
O5B C48B K1 O6B 163.8(11) . . . . ?
C49B C48B K1 O6B 23.0(6) . . . . ?
C49B C48B K1 O5B -140.8(13) . . . . ?
O5B C48B K1 O3 7.6(10) . . . . ?
C49B C48B K1 O3 -133.2(6) . . . . ?
O5B C48B K1 O1 149.9(9) . . . . ?
C49B C48B K1 O1 9.1(7) . . . . ?
O5B C48B K1 O2 119.1(9) . . . . ?
C49B C48B K1 O2 -21.8(11) . . . . ?
O5B C48B K1 O1B 163.7(9) . . . . ?
C49B C48B K1 O1B 22.8(7) . . . . ?
O5B C48B K1 O6 146.0(10) . . . . ?
C49B C48B K1 O6 5.2(6) . . . . ?
O5B C48B K1 O5 -12.1(15) . . . . ?
C49B C48B K1 O5 -152.9(16) . . . . ?
O5B C48B K1 O4 -108.1(9) . . . 5_767 ?
C49B C48B K1 O4 111.0(7) . . . 5_767 ?
O5B C48B K1 O4 -21.3(9) . . . . ?
C49B C48B K1 O4 -162.1(7) . . . . ?
O5B C48B K1 C49B 140.8(13) . . . . ?
C51 O1 C40 C41 -154.8(14) . . . . ?
K1 O1 C40 C41 36.8(18) . . . . ?
C42 O2 C41 C40 161(2) . . . . ?
C41B O2 C41 C40 96(10) . . . . ?
K1 O2 C41 C40 20(3) . . . . ?
O1 C40 C41 O2 -39(3) . . . . ?
C51B O1B C40B C41B -126(2) . . . . ?
K1 O1B C40B C41B 50(3) . . . . ?
C51B O1B C40B K1 -176(2) . . . . ?
O6B K1 C40B O1B 4.2(12) . . . . ?
O5B K1 C40B O1B 17.4(17) . . . . ?
O3 K1 C40B O1B 164.8(11) . . . . ?
O1 K1 C40B O1B 34.5(9) . . . . ?
O2 K1 C40B O1B 168.8(16) . . . . ?
O6 K1 C40B O1B 17.9(11) . . . . ?
O5 K1 C40B O1B 7.2(16) . . . . ?
O4 K1 C40B O1B -93.4(12) 5_767 . . . ?
O4 K1 C40B O1B -166.4(5) . . . . ?
C49B K1 C40B O1B 14.6(13) . . . . ?
C48B K1 C40B O1B 5.7(15) . . . . ?
O6B K1 C40B C41B -137.6(19) . . . . ?
O5B K1 C40B C41B -124.4(16) . . . . ?
O3 K1 C40B C41B 23.0(19) . . . . ?
O1 K1 C40B C41B -107(2) . . . . ?
O2 K1 C40B C41B 27.0(14) . . . . ?
O1B K1 C40B C41B -142(3) . . . . ?
O6 K1 C40B C41B -123.9(19) . . . . ?
O5 K1 C40B C41B -134.6(16) . . . . ?
O4 K1 C40B C41B 124.8(19) 5_767 . . . ?
O4 K1 C40B C41B 52(3) . . . . ?
C49B K1 C40B C41B -127.2(18) . . . . ?
C48B K1 C40B C41B -136.1(16) . . . . ?
O1B C40B C41B O2 -65(3) . . . . ?
K1 C40B C41B O2 -30.3(14) . . . . ?
C41 O2 C41B C40B -63(7) . . . . ?
C42 O2 C41B C40B 179.2(18) . . . . ?
K1 O2 C41B C40B 44(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 965582'

#== END


data_complex11

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H56 K N3 O'
_chemical_formula_sum            'C41 H56 K N3 O'
_chemical_formula_weight         645.99

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'
K K 0.2009 0.2494 '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/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   15.3219(5)
_cell_length_b                   14.8804(4)
_cell_length_c                   21.0810(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.430(2)
_cell_angle_gamma                90.00
_cell_volume                     3867.13(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      29.99

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9350
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33852
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         30.03
_reflns_number_total             11263
_reflns_number_gt                7446
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.1051P)²+2.9251P] 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         11263
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2155
_refine_ls_wR_factor_gt          0.1891
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13328(16) -0.03776(13) 0.83008(12) 0.0236(4) Uani 1 1 d . . .
C2 C 0.27213(17) 0.06057(13) 0.91477(12) 0.0254(4) Uani 1 1 d . . .
H2 H 0.3420 0.0806 0.9576 0.030 Uiso 1 1 calc R . .
C3 C 0.18603(16) 0.11357(12) 0.86107(12) 0.0224(4) Uani 1 1 d . . .
C4 C 0.31258(16) -0.10196(12) 0.93362(12) 0.0220(4) Uani 1 1 d . . .
C5 C 0.37202(17) -0.12781(14) 0.90559(13) 0.0274(4) Uani 1 1 d . . .
C6 C 0.45021(19) -0.19474(16) 0.94705(16) 0.0369(5) Uani 1 1 d . . .
H6 H 0.4913 -0.2141 0.9292 0.044 Uiso 1 1 calc R . .
C7 C 0.46877(19) -0.23317(16) 1.01342(15) 0.0376(6) Uani 1 1 d . . .
H7 H 0.5231 -0.2781 1.0412 0.045 Uiso 1 1 calc R . .
C8 C 0.4094(2) -0.20712(15) 1.03971(14) 0.0350(5) Uani 1 1 d . . .
H8 H 0.4225 -0.2349 1.0852 0.042 Uiso 1 1 calc R . .
C9 C 0.33030(18) -0.14071(14) 1.00079(13) 0.0278(4) Uani 1 1 d . . .
C10 C 0.3553(2) -0.08264(18) 0.83452(15) 0.0397(6) Uani 1 1 d . . .
H10 H 0.2927 -0.0405 0.8123 0.048 Uiso 1 1 calc R . .
C11 C 0.3254(5) -0.1485(3) 0.7702(2) 0.0933(16) Uani 1 1 d . . .
H11A H 0.3846 -0.1917 0.7900 0.140 Uiso 1 1 calc R . .
H11B H 0.3131 -0.1160 0.7251 0.140 Uiso 1 1 calc R . .
H11C H 0.2591 -0.1805 0.7537 0.140 Uiso 1 1 calc R . .
C12 C 0.4524(4) -0.0268(3) 0.8585(2) 0.0929(16) Uani 1 1 d . . .
H12A H 0.4701 0.0144 0.9009 0.139 Uiso 1 1 calc R . .
H12B H 0.4359 0.0080 0.8131 0.139 Uiso 1 1 calc R . .
H12C H 0.5145 -0.0663 0.8771 0.139 Uiso 1 1 calc R . .
C13 C 0.2671(2) -0.1100(2) 1.03147(17) 0.0449(6) Uani 1 1 d . . .
H13 H 0.2507 -0.0448 1.0185 0.054 Uiso 1 1 calc R . .
C14 C 0.1630(3) -0.1567(4) 0.9927(3) 0.1032(19) Uani 1 1 d . . .
H14A H 0.1223 -0.1513 0.9354 0.155 Uiso 1 1 calc R . .
H14B H 0.1211 -0.1297 1.0093 0.155 Uiso 1 1 calc R . .
H14C H 0.1760 -0.2204 1.0076 0.155 Uiso 1 1 calc R . .
C15 C 0.3312(3) -0.1191(4) 1.1214(2) 0.0871(14) Uani 1 1 d . . .
H15A H 0.2937 -0.0862 1.1390 0.131 Uiso 1 1 calc R . .
H15B H 0.4042 -0.0943 1.1472 0.131 Uiso 1 1 calc R . .
H15C H 0.3366 -0.1828 1.1354 0.131 Uiso 1 1 calc R . .
C16 C -0.00373(16) 0.08123(13) 0.74860(12) 0.0237(4) Uani 1 1 d . . .
C17 C -0.06777(17) 0.11469(14) 0.77073(13) 0.0291(4) Uani 1 1 d . . .
C18 C -0.17007(19) 0.14862(16) 0.71153(16) 0.0381(5) Uani 1 1 d . . .
H18 H -0.2153 0.1711 0.7248 0.046 Uiso 1 1 calc R . .
C19 C -0.2066(2) 0.15008(17) 0.63380(15) 0.0424(6) Uani 1 1 d . . .
H19 H -0.2758 0.1745 0.5944 0.051 Uiso 1 1 calc R . .
C20 C -0.1427(2) 0.11615(17) 0.61338(14) 0.0391(6) Uani 1 1 d . . .
H20 H -0.1695 0.1166 0.5596 0.047 Uiso 1 1 calc R . .
C21 C -0.03926(18) 0.08096(14) 0.66990(13) 0.0290(5) Uani 1 1 d . . .
C22 C -0.0291(2) 0.11185(17) 0.85544(15) 0.0378(5) Uani 1 1 d . . .
H22 H 0.0503 0.0981 0.8889 0.045 Uiso 1 1 calc R . .
C23 C -0.0846(4) 0.0360(2) 0.8665(3) 0.0789(13) Uani 1 1 d . . .
H23A H -0.1619 0.0499 0.8381 0.118 Uiso 1 1 calc R . .
H23B H -0.0515 0.0289 0.9228 0.118 Uiso 1 1 calc R . .
H23C H -0.0764 -0.0199 0.8460 0.118 Uiso 1 1 calc R . .
C24 C -0.0432(3) 0.2000(2) 0.88396(19) 0.0616(9) Uani 1 1 d . . .
H24A H -0.0052 0.2477 0.8772 0.092 Uiso 1 1 calc R . .
H24B H -0.0129 0.1948 0.9399 0.092 Uiso 1 1 calc R . .
H24C H -0.1206 0.2146 0.8533 0.092 Uiso 1 1 calc R . .
C25 C 0.0293(2) 0.04320(17) 0.64643(14) 0.0368(5) Uani 1 1 d . . .
H25 H 0.1071 0.0486 0.6930 0.044 Uiso 1 1 calc R . .
C26 C 0.0156(3) 0.0931(2) 0.57705(17) 0.0513(7) Uani 1 1 d . . .
H26A H -0.0568 0.0809 0.5286 0.077 Uiso 1 1 calc R . .
H26B H 0.0708 0.0723 0.5708 0.077 Uiso 1 1 calc R . .
H26C H 0.0239 0.1579 0.5876 0.077 Uiso 1 1 calc R . .
C27 C 0.0049(3) -0.05666(18) 0.6261(2) 0.0565(8) Uani 1 1 d . . .
H27A H 0.0211 -0.0897 0.6722 0.085 Uiso 1 1 calc R . .
H27B H 0.0498 -0.0800 0.6108 0.085 Uiso 1 1 calc R . .
H27C H -0.0720 -0.0643 0.5822 0.085 Uiso 1 1 calc R . .
C28 C 0.23076(16) 0.26134(13) 0.90845(12) 0.0223(4) Uani 1 1 d . . .
C29 C 0.27242(18) 0.24390(13) 0.98749(13) 0.0275(4) Uani 1 1 d . . .
H29 H 0.2597 0.1868 1.0008 0.033 Uiso 1 1 calc R . .
C30 C 0.33116(19) 0.30724(14) 1.04612(13) 0.0298(5) Uani 1 1 d . . .
H30 H 0.3566 0.2926 1.0984 0.036 Uiso 1 1 calc R . .
C31 C 0.35458(18) 0.39224(14) 1.03144(13) 0.0284(4) Uani 1 1 d . . .
C32 C 0.31192(18) 0.41107(13) 0.95351(13) 0.0290(4) Uani 1 1 d . . .
H32 H 0.3242 0.4686 0.9407 0.035 Uiso 1 1 calc R . .
C33 C 0.25199(17) 0.34836(13) 0.89389(13) 0.0272(4) Uani 1 1 d . . .
H33 H 0.2242 0.3645 0.8414 0.033 Uiso 1 1 calc R . .
C34 C 0.4258(2) 0.45863(16) 1.09927(14) 0.0385(6) Uani 1 1 d . . .
C35 C 0.4385(4) 0.5471(2) 1.0699(2) 0.0903(15) Uani 1 1 d . . .
H35A H 0.4790 0.5894 1.1140 0.136 Uiso 1 1 calc R . .
H35B H 0.3667 0.5720 1.0295 0.136 Uiso 1 1 calc R . .
H35C H 0.4781 0.5371 1.0473 0.136 Uiso 1 1 calc R . .
C36 C 0.5344(4) 0.4188(3) 1.1564(3) 0.150(3) Uani 1 1 d . . .
H36A H 0.5868 0.4666 1.1880 0.225 Uiso 1 1 calc R . .
H36B H 0.5568 0.3861 1.1279 0.225 Uiso 1 1 calc R . .
H36C H 0.5315 0.3772 1.1912 0.225 Uiso 1 1 calc R . .
C37 C 0.3729(6) 0.4796(5) 1.1382(4) 0.164(4) Uani 1 1 d . . .
H37A H 0.3822 0.4287 1.1712 0.246 Uiso 1 1 calc R . .
H37B H 0.2954 0.4904 1.0979 0.246 Uiso 1 1 calc R . .
H37C H 0.4063 0.5333 1.1710 0.246 Uiso 1 1 calc R . .
C38 C -0.1754(3) -0.1819(2) 0.87437(17) 0.0493(7) Uani 1 1 d . . .
H38A H -0.1258 -0.1309 0.9040 0.059 Uiso 1 1 calc R . .
H38B H -0.1636 -0.2284 0.9123 0.059 Uiso 1 1 calc R . .
C39 C -0.2923(3) -0.1510(2) 0.8234(2) 0.0565(8) Uani 1 1 d . . .
H39A H -0.2984 -0.0882 0.8058 0.068 Uiso 1 1 calc R . .
H39B H -0.3251 -0.1558 0.8520 0.068 Uiso 1 1 calc R . .
C40 C -0.3464(3) -0.2162(2) 0.7535(2) 0.0612(8) Uani 1 1 d . . .
H40A H -0.3990 -0.2554 0.7529 0.073 Uiso 1 1 calc R . .
H40B H -0.3846 -0.1830 0.7030 0.073 Uiso 1 1 calc R . .
C41 C -0.2537(3) -0.2705(2) 0.76674(19) 0.0512(7) Uani 1 1 d . . .
H41A H -0.2485 -0.3295 0.7904 0.061 Uiso 1 1 calc R . .
H41B H -0.2637 -0.2805 0.7164 0.061 Uiso 1 1 calc R . .
N1 N 0.23744(13) -0.02925(11) 0.89449(10) 0.0234(3) Uani 1 1 d . . .
N2 N 0.10329(13) 0.05127(10) 0.80991(10) 0.0219(3) Uani 1 1 d . . .
N3 N 0.16720(14) 0.20296(11) 0.84598(10) 0.0250(4) Uani 1 1 d . . .
O1 O -0.15829(16) -0.21792(14) 0.81960(12) 0.0477(5) Uani 1 1 d . . .
K1 K -0.00706(4) -0.20337(3) 0.78096(3) 0.03224(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.354(3) . ?
C1 N2 1.384(2) . ?
C1 K1 3.021(2) . ?
C2 C3 1.368(3) . ?
C2 N1 1.408(2) . ?
C2 H2 0.9500 . ?
C3 N3 1.358(2) . ?
C3 N2 1.416(2) . ?
C4 C9 1.398(3) . ?
C4 C5 1.402(3) . ?
C4 N1 1.431(2) . ?
C5 C6 1.395(3) . ?
C5 C10 1.518(3) . ?
C6 C7 1.376(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.519(3) . ?
C10 C12 1.507(4) . ?
C10 C11 1.507(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.465(5) . ?
C13 C15 1.539(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.404(3) . ?
C16 C21 1.406(3) . ?
C16 N2 1.429(2) . ?
C16 K1 3.2882(19) 2_556 ?
C17 C18 1.395(3) . ?
C17 C22 1.512(3) . ?
C17 K1 3.364(2) 2_556 ?
C18 C19 1.382(4) . ?
C18 K1 3.425(3) 2_556 ?
C18 H18 0.9500 . ?
C19 C20 1.377(4) . ?
C19 K1 3.422(3) 2_556 ?
C19 H19 0.9500 . ?
C20 C21 1.401(3) . ?
C20 K1 3.372(2) 2_556 ?
C20 H20 0.9500 . ?
C21 C25 1.510(3) . ?
C21 K1 3.317(2) 2_556 ?
C22 C24 1.510(4) . ?
C22 C23 1.512(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.530(4) . ?
C25 C26 1.539(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.384(3) . ?
C28 C29 1.410(3) . ?
C28 C33 1.413(3) . ?
C28 K1 3.422(2) 2_556 ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C34 1.536(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 K1 3.440(2) 2_556 ?
C33 H33 0.9500 . ?
C34 C36 1.480(5) . ?
C34 C37 1.488(6) . ?
C34 C35 1.516(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O1 1.431(4) . ?
C38 C39 1.513(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.532(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.509(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O1 1.434(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N3 K1 2.7067(17) 2_556 ?
O1 K1 2.885(2) . ?
K1 N3 2.7067(18) 2_546 ?
K1 C16 3.288(2) 2_546 ?
K1 C21 3.317(2) 2_546 ?
K1 C17 3.364(2) 2_546 ?
K1 C20 3.372(2) 2_546 ?
K1 C19 3.422(3) 2_546 ?
K1 C28 3.422(2) 2_546 ?
K1 C18 3.425(3) 2_546 ?
K1 C33 3.440(2) 2_546 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 101.37(16) . . ?
N1 C1 K1 126.53(13) . . ?
N2 C1 K1 129.55(13) . . ?
C3 C2 N1 106.94(17) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
N3 C3 C2 136.47(19) . . ?
N3 C3 N2 119.55(17) . . ?
C2 C3 N2 103.90(16) . . ?
C9 C4 C5 121.98(18) . . ?
C9 C4 N1 120.10(18) . . ?
C5 C4 N1 117.77(18) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C10 120.9(2) . . ?
C4 C5 C10 121.5(2) . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.9(2) . . ?
C8 C9 C13 121.0(2) . . ?
C4 C9 C13 121.2(2) . . ?
C12 C10 C11 111.8(3) . . ?
C12 C10 C5 111.0(2) . . ?
C11 C10 C5 112.5(2) . . ?
C12 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C5 C10 H10 107.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C9 112.2(3) . . ?
C14 C13 C15 109.4(3) . . ?
C9 C13 C15 113.3(3) . . ?
C14 C13 H13 107.2 . . ?
C9 C13 H13 107.2 . . ?
C15 C13 H13 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.40(19) . . ?
C17 C16 N2 117.59(19) . . ?
C21 C16 N2 119.92(18) . . ?
C17 C16 K1 80.85(12) . 2_556 ?
C21 C16 K1 78.86(12) . 2_556 ?
N2 C16 K1 108.41(11) . 2_556 ?
C18 C17 C16 117.8(2) . . ?
C18 C17 C22 120.7(2) . . ?
C16 C17 C22 121.44(19) . . ?
C18 C17 K1 80.61(14) . 2_556 ?
C16 C17 K1 74.81(12) . 2_556 ?
C22 C17 K1 115.81(14) . 2_556 ?
C19 C18 C17 121.0(2) . . ?
C19 C18 K1 78.24(16) . 2_556 ?
C17 C18 K1 75.70(13) . 2_556 ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
K1 C18 H18 117.2 2_556 . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 K1 76.25(15) . 2_556 ?
C18 C19 K1 78.47(15) . 2_556 ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
K1 C19 H19 116.0 2_556 . ?
C19 C20 C21 121.7(2) . . ?
C19 C20 K1 80.37(15) . 2_556 ?
C21 C20 K1 75.73(13) . 2_556 ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
K1 C20 H20 115.1 2_556 . ?
C20 C21 C16 116.9(2) . . ?
C20 C21 C25 121.1(2) . . ?
C16 C21 C25 122.03(19) . . ?
C20 C21 K1 80.10(13) . 2_556 ?
C16 C21 K1 76.56(11) . 2_556 ?
C25 C21 K1 113.63(15) . 2_556 ?
C24 C22 C17 113.4(2) . . ?
C24 C22 C23 111.1(3) . . ?
C17 C22 C23 110.0(3) . . ?
C24 C22 H22 107.3 . . ?
C17 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 110.5(2) . . ?
C21 C25 C26 113.7(2) . . ?
C27 C25 C26 109.2(2) . . ?
C21 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 125.31(18) . . ?
N3 C28 C33 119.45(18) . . ?
C29 C28 C33 115.11(18) . . ?
N3 C28 K1 48.29(9) . 2_556 ?
C29 C28 K1 147.55(14) . 2_556 ?
C33 C28 K1 78.82(12) . 2_556 ?
C30 C29 C28 121.97(19) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 122.4(2) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C32 C31 C30 116.22(19) . . ?
C32 C31 C34 123.1(2) . . ?
C30 C31 C34 120.6(2) . . ?
C33 C32 C31 121.97(19) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C28 122.3(2) . . ?
C32 C33 K1 146.68(15) . 2_556 ?
C28 C33 K1 77.42(12) . 2_556 ?
C32 C33 H33 118.9 . . ?
C28 C33 H33 118.9 . . ?
K1 C33 H33 50.2 2_556 . ?
C36 C34 C37 110.6(5) . . ?
C36 C34 C35 109.0(4) . . ?
C37 C34 C35 106.7(4) . . ?
C36 C34 C31 109.5(2) . . ?
C37 C34 C31 109.2(3) . . ?
C35 C34 C31 111.8(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 104.3(2) . . ?
O1 C38 H38A 110.9 . . ?
C39 C38 H38A 110.9 . . ?
O1 C38 H38B 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C38 C39 C40 103.1(3) . . ?
C38 C39 H39A 111.1 . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39B 111.1 . . ?
C40 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
C41 C40 C39 104.4(3) . . ?
C41 C40 H40A 110.9 . . ?
C39 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C39 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
O1 C41 C40 105.3(3) . . ?
O1 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
O1 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C1 N1 C2 113.64(16) . . ?
C1 N1 C4 124.96(16) . . ?
C2 N1 C4 120.88(16) . . ?
C1 N2 C3 114.14(16) . . ?
C1 N2 C16 124.75(16) . . ?
C3 N2 C16 120.81(15) . . ?
C3 N3 C28 117.42(17) . . ?
C3 N3 K1 132.66(13) . 2_556 ?
C28 N3 K1 109.28(12) . 2_556 ?
C38 O1 C41 103.9(2) . . ?
C38 O1 K1 139.66(17) . . ?
C41 O1 K1 116.15(16) . . ?
N3 K1 O1 80.33(6) 2_546 . ?
N3 K1 C1 143.31(6) 2_546 . ?
O1 K1 C1 119.48(6) . . ?
N3 K1 C16 55.16(5) 2_546 2_546 ?
O1 K1 C16 96.87(6) . 2_546 ?
C1 K1 C16 138.99(5) . 2_546 ?
N3 K1 C21 73.19(5) 2_546 2_546 ?
O1 K1 C21 84.14(6) . 2_546 ?
C1 K1 C21 134.87(5) . 2_546 ?
C16 K1 C21 24.57(5) 2_546 2_546 ?
N3 K1 C17 63.16(5) 2_546 2_546 ?
O1 K1 C17 121.10(6) . 2_546 ?
C1 K1 C17 117.22(6) . 2_546 ?
C16 K1 C17 24.34(5) 2_546 2_546 ?
C21 K1 C17 43.25(6) 2_546 2_546 ?
N3 K1 C20 96.01(6) 2_546 2_546 ?
O1 K1 C20 95.70(7) . 2_546 ?
C1 K1 C20 110.90(6) . 2_546 ?
C16 K1 C20 42.07(5) 2_546 2_546 ?
C21 K1 C20 24.16(5) 2_546 2_546 ?
C17 K1 C20 48.99(6) 2_546 2_546 ?
N3 K1 C19 102.34(6) 2_546 2_546 ?
O1 K1 C19 118.82(7) . 2_546 ?
C1 K1 C19 94.34(6) . 2_546 ?
C16 K1 C19 48.57(5) 2_546 2_546 ?
C21 K1 C19 42.18(6) 2_546 2_546 ?
C17 K1 C19 41.72(6) 2_546 2_546 ?
C20 K1 C19 23.38(7) 2_546 2_546 ?
N3 K1 C28 22.43(5) 2_546 2_546 ?
O1 K1 C28 84.38(6) . 2_546 ?
C1 K1 C28 122.75(5) . 2_546 ?
C16 K1 C28 75.97(5) 2_546 2_546 ?
C21 K1 C28 95.52(5) 2_546 2_546 ?
C17 K1 C28 78.25(5) 2_546 2_546 ?
C20 K1 C28 117.75(5) 2_546 2_546 ?
C19 K1 C28 119.85(6) 2_546 2_546 ?
N3 K1 C18 86.72(6) 2_546 2_546 ?
O1 K1 C18 133.32(6) . 2_546 ?
C1 K1 C18 97.21(6) . 2_546 ?
C16 K1 C18 41.78(5) 2_546 2_546 ?
C21 K1 C18 49.21(6) 2_546 2_546 ?
C17 K1 C18 23.69(5) 2_546 2_546 ?
C20 K1 C18 41.20(7) 2_546 2_546 ?
C19 K1 C18 23.29(7) 2_546 2_546 ?
C28 K1 C18 99.92(6) 2_546 2_546 ?
N3 K1 C33 44.29(5) 2_546 2_546 ?
O1 K1 C33 76.78(6) . 2_546 ?
C1 K1 C33 106.63(5) . 2_546 ?
C16 K1 C33 99.25(5) 2_546 2_546 ?
C21 K1 C33 116.49(5) 2_546 2_546 ?
C17 K1 C33 101.41(5) 2_546 2_546 ?
C20 K1 C33 140.13(5) 2_546 2_546 ?
C19 K1 C33 143.11(6) 2_546 2_546 ?
C28 K1 C33 23.75(5) 2_546 2_546 ?
C18 K1 C33 121.58(6) 2_546 2_546 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N3 -177.0(2) . . . . ?
N1 C2 C3 N2 -0.8(2) . . . . ?
C9 C4 C5 C6 0.3(3) . . . . ?
N1 C4 C5 C6 175.92(19) . . . . ?
C9 C4 C5 C10 -177.5(2) . . . . ?
N1 C4 C5 C10 -1.9(3) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C10 C5 C6 C7 177.3(2) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
C7 C8 C9 C4 0.6(3) . . . . ?
C7 C8 C9 C13 -178.1(2) . . . . ?
C5 C4 C9 C8 -0.3(3) . . . . ?
N1 C4 C9 C8 -175.79(19) . . . . ?
C5 C4 C9 C13 178.4(2) . . . . ?
N1 C4 C9 C13 2.9(3) . . . . ?
C6 C5 C10 C12 -67.2(4) . . . . ?
C4 C5 C10 C12 110.6(3) . . . . ?
C6 C5 C10 C11 59.0(4) . . . . ?
C4 C5 C10 C11 -123.2(3) . . . . ?
C8 C9 C13 C14 -95.5(4) . . . . ?
C4 C9 C13 C14 85.9(4) . . . . ?
C8 C9 C13 C15 29.1(4) . . . . ?
C4 C9 C13 C15 -149.6(3) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
N2 C16 C17 C18 176.53(19) . . . . ?
K1 C16 C17 C18 70.47(19) 2_556 . . . ?
C21 C16 C17 C22 178.2(2) . . . . ?
N2 C16 C17 C22 -5.2(3) . . . . ?
K1 C16 C17 C22 -111.27(19) 2_556 . . . ?
C21 C16 C17 K1 -70.49(18) . . . 2_556 ?
N2 C16 C17 K1 106.06(16) . . . 2_556 ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C22 C17 C18 C19 -179.0(2) . . . . ?
K1 C17 C18 C19 66.5(2) 2_556 . . . ?
C16 C17 C18 K1 -67.20(17) . . . 2_556 ?
C22 C17 C18 K1 114.5(2) . . . 2_556 ?
C17 C18 C19 C20 1.3(4) . . . . ?
K1 C18 C19 C20 66.5(2) 2_556 . . . ?
C17 C18 C19 K1 -65.2(2) . . . 2_556 ?
C18 C19 C20 C21 -1.2(4) . . . . ?
K1 C19 C20 C21 66.5(2) 2_556 . . . ?
C18 C19 C20 K1 -67.7(2) . . . 2_556 ?
C19 C20 C21 C16 0.4(4) . . . . ?
K1 C20 C21 C16 69.33(17) 2_556 . . . ?
C19 C20 C21 C25 179.4(2) . . . . ?
K1 C20 C21 C25 -111.7(2) 2_556 . . . ?
C19 C20 C21 K1 -68.9(2) . . . 2_556 ?
C17 C16 C21 C20 0.1(3) . . . . ?
N2 C16 C21 C20 -176.33(19) . . . . ?
K1 C16 C21 C20 -71.38(19) 2_556 . . . ?
C17 C16 C21 C25 -178.8(2) . . . . ?
N2 C16 C21 C25 4.7(3) . . . . ?
K1 C16 C21 C25 109.7(2) 2_556 . . . ?
C17 C16 C21 K1 71.53(18) . . . 2_556 ?
N2 C16 C21 K1 -104.95(16) . . . 2_556 ?
C18 C17 C22 C24 -49.6(3) . . . . ?
C16 C17 C22 C24 132.2(3) . . . . ?
K1 C17 C22 C24 44.8(3) 2_556 . . . ?
C18 C17 C22 C23 75.5(3) . . . . ?
C16 C17 C22 C23 -102.7(3) . . . . ?
K1 C17 C22 C23 169.9(2) 2_556 . . . ?
C20 C21 C25 C27 -88.5(3) . . . . ?
C16 C21 C25 C27 90.4(3) . . . . ?
K1 C21 C25 C27 178.98(18) 2_556 . . . ?
C20 C21 C25 C26 34.8(3) . . . . ?
C16 C21 C25 C26 -146.2(2) . . . . ?
K1 C21 C25 C26 -57.7(2) 2_556 . . . ?
N3 C28 C29 C30 -176.9(2) . . . . ?
C33 C28 C29 C30 -1.1(3) . . . . ?
K1 C28 C29 C30 -110.8(3) 2_556 . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C30 C31 C32 2.3(3) . . . . ?
C29 C30 C31 C34 -176.4(2) . . . . ?
C30 C31 C32 C33 -1.7(3) . . . . ?
C34 C31 C32 C33 177.0(2) . . . . ?
C31 C32 C33 C28 -0.2(3) . . . . ?
C31 C32 C33 K1 119.2(3) . . . 2_556 ?
N3 C28 C33 C32 177.7(2) . . . . ?
C29 C28 C33 C32 1.6(3) . . . . ?
K1 C28 C33 C32 150.7(2) 2_556 . . . ?
N3 C28 C33 K1 27.08(17) . . . 2_556 ?
C29 C28 C33 K1 -149.03(18) . . . 2_556 ?
C32 C31 C34 C36 -118.2(4) . . . . ?
C30 C31 C34 C36 60.4(5) . . . . ?
C32 C31 C34 C37 120.5(4) . . . . ?
C30 C31 C34 C37 -60.9(5) . . . . ?
C32 C31 C34 C35 2.7(4) . . . . ?
C30 C31 C34 C35 -178.7(3) . . . . ?
O1 C38 C39 C40 30.2(3) . . . . ?
C38 C39 C40 C41 -6.1(3) . . . . ?
C39 C40 C41 O1 -20.0(3) . . . . ?
N2 C1 N1 C2 0.3(2) . . . . ?
K1 C1 N1 C2 -162.89(14) . . . . ?
N2 C1 N1 C4 -171.42(18) . . . . ?
K1 C1 N1 C4 25.4(3) . . . . ?
C3 C2 N1 C1 0.3(3) . . . . ?
C3 C2 N1 C4 172.43(18) . . . . ?
C9 C4 N1 C1 -97.6(2) . . . . ?
C5 C4 N1 C1 86.7(2) . . . . ?
C9 C4 N1 C2 91.2(2) . . . . ?
C5 C4 N1 C2 -84.5(2) . . . . ?
N1 C1 N2 C3 -0.9(2) . . . . ?
K1 C1 N2 C3 161.62(14) . . . . ?
N1 C1 N2 C16 -174.55(18) . . . . ?
K1 C1 N2 C16 -12.1(3) . . . . ?
N3 C3 N2 C1 178.12(19) . . . . ?
C2 C3 N2 C1 1.1(2) . . . . ?
N3 C3 N2 C16 -7.9(3) . . . . ?
C2 C3 N2 C16 175.04(19) . . . . ?
C17 C16 N2 C1 101.4(2) . . . . ?
C21 C16 N2 C1 -82.0(3) . . . . ?
K1 C16 N2 C1 -169.51(16) 2_556 . . . ?
C17 C16 N2 C3 -71.9(2) . . . . ?
C21 C16 N2 C3 104.7(2) . . . . ?
K1 C16 N2 C3 17.2(2) 2_556 . . . ?
C2 C3 N3 C28 -26.5(4) . . . . ?
N2 C3 N3 C28 157.72(18) . . . . ?
C2 C3 N3 K1 163.9(2) . . . 2_556 ?
N2 C3 N3 K1 -11.9(3) . . . 2_556 ?
C29 C28 N3 C3 -33.0(3) . . . . ?
C33 C28 N3 C3 151.3(2) . . . . ?
K1 C28 N3 C3 -172.0(2) 2_556 . . . ?
C29 C28 N3 K1 138.94(18) . . . 2_556 ?
C33 C28 N3 K1 -36.7(2) . . . 2_556 ?
C39 C38 O1 C41 -44.0(3) . . . . ?
C39 C38 O1 K1 129.5(2) . . . . ?
C40 C41 O1 C38 39.9(3) . . . . ?
C40 C41 O1 K1 -135.4(2) . . . . ?
C38 O1 K1 N3 -168.8(3) . . . 2_546 ?
C41 O1 K1 N3 4.21(19) . . . 2_546 ?
C38 O1 K1 C1 -21.8(3) . . . . ?
C41 O1 K1 C1 151.14(18) . . . . ?
C38 O1 K1 C16 138.4(3) . . . 2_546 ?
C41 O1 K1 C16 -48.62(19) . . . 2_546 ?
C38 O1 K1 C21 117.4(3) . . . 2_546 ?
C41 O1 K1 C21 -69.68(19) . . . 2_546 ?
C38 O1 K1 C17 140.9(2) . . . 2_546 ?
C41 O1 K1 C17 -46.2(2) . . . 2_546 ?
C38 O1 K1 C20 96.1(3) . . . 2_546 ?
C41 O1 K1 C20 -90.94(19) . . . 2_546 ?
C38 O1 K1 C19 92.4(3) . . . 2_546 ?
C41 O1 K1 C19 -94.6(2) . . . 2_546 ?
C38 O1 K1 C28 -146.5(3) . . . 2_546 ?
C41 O1 K1 C28 26.47(19) . . . 2_546 ?
C38 O1 K1 C18 115.2(3) . . . 2_546 ?
C41 O1 K1 C18 -71.9(2) . . . 2_546 ?
C38 O1 K1 C33 -123.6(3) . . . 2_546 ?
C41 O1 K1 C33 49.31(19) . . . 2_546 ?
N1 C1 K1 N3 -146.21(15) . . . 2_546 ?
N2 C1 K1 N3 55.3(2) . . . 2_546 ?
N1 C1 K1 O1 97.98(17) . . . . ?
N2 C1 K1 O1 -60.49(19) . . . . ?
N1 C1 K1 C16 -51.3(2) . . . 2_546 ?
N2 C1 K1 C16 150.27(16) . . . 2_546 ?
N1 C1 K1 C21 -15.4(2) . . . 2_546 ?
N2 C1 K1 C21 -173.90(15) . . . 2_546 ?
N1 C1 K1 C17 -65.38(18) . . . 2_546 ?
N2 C1 K1 C17 136.16(17) . . . 2_546 ?
N1 C1 K1 C20 -11.78(19) . . . 2_546 ?
N2 C1 K1 C20 -170.24(17) . . . 2_546 ?
N1 C1 K1 C19 -28.77(18) . . . 2_546 ?
N2 C1 K1 C19 172.77(18) . . . 2_546 ?
N1 C1 K1 C28 -158.74(15) . . . 2_546 ?
N2 C1 K1 C28 42.8(2) . . . 2_546 ?
N1 C1 K1 C18 -52.01(18) . . . 2_546 ?
N2 C1 K1 C18 149.53(18) . . . 2_546 ?
N1 C1 K1 C33 -178.07(16) . . . 2_546 ?
N2 C1 K1 C33 23.47(19) . . . 2_546 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 965583'

#== END


data_complex12

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H46 K N3'
_chemical_formula_sum            'C33 H46 K N3'
_chemical_formula_weight         523.83

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   20.871(4)
_cell_length_b                   13.134(2)
_cell_length_c                   23.056(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.135(4)
_cell_angle_gamma                90.00
_cell_volume                     6221.2(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5663
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.93

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9438
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35945
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.06
_reflns_number_total             7508
_reflns_number_gt                4123
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0876P)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         7508
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18585(10) 0.53314(18) 0.16535(10) 0.0240(5) Uani 1 1 d . . .
C2 C 0.15443(10) 0.70380(18) 0.14535(10) 0.0227(5) Uani 1 1 d . . .
C3 C 0.12519(10) 0.64270(18) 0.09932(10) 0.0254(5) Uani 1 1 d . . .
H3 H 0.0969 0.6647 0.0647 0.031 Uiso 1 1 calc R . .
C4 C 0.22644(10) 0.66163(17) 0.23986(10) 0.0242(5) Uani 1 1 d . . .
C5 C 0.19343(11) 0.68285(19) 0.28634(10) 0.0282(5) Uani 1 1 d . B .
C6 C 0.22949(13) 0.7155(2) 0.33966(11) 0.0380(6) Uani 1 1 d . B .
H6 H 0.2079 0.7305 0.3716 0.046 Uiso 1 1 calc R . .
C7 C 0.29623(13) 0.7264(2) 0.34679(12) 0.0411(7) Uani 1 1 d . B .
H7 H 0.3201 0.7501 0.3832 0.049 Uiso 1 1 calc R . .
C8 C 0.32811(12) 0.7028(2) 0.30102(12) 0.0391(7) Uani 1 1 d . B .
H8 H 0.3742 0.7086 0.3070 0.047 Uiso 1 1 calc R . .
C9 C 0.29490(11) 0.67088(19) 0.24631(11) 0.0293(6) Uani 1 1 d . B .
C10 C 0.12037(12) 0.6684(2) 0.27845(12) 0.0416(7) Uani 1 1 d . . .
H10 H 0.1015 0.6875 0.2370 0.050 Uiso 1 1 calc R A 1
C11 C 0.1072(5) 0.5513(8) 0.2859(4) 0.0623(19) Uani 0.55 1 d P B 1
H11A H 0.1316 0.5276 0.3237 0.093 Uiso 0.55 1 calc PR B 1
H11B H 0.1212 0.5133 0.2538 0.093 Uiso 0.55 1 calc PR B 1
H11C H 0.0606 0.5402 0.2849 0.093 Uiso 0.55 1 calc PR B 1
C12 C 0.0869(7) 0.7315(13) 0.3183(5) 0.072(4) Uani 0.55 1 d P B 1
H12A H 0.0396 0.7252 0.3062 0.108 Uiso 0.55 1 calc PR B 1
H12B H 0.0996 0.8029 0.3159 0.108 Uiso 0.55 1 calc PR B 1
H12C H 0.0995 0.7075 0.3590 0.108 Uiso 0.55 1 calc PR B 1
C11B C 0.1021(6) 0.5807(10) 0.3109(4) 0.0623(19) Uani 0.45 1 d P B 2
H11D H 0.1263 0.5822 0.3514 0.093 Uiso 0.45 1 calc PR B 2
H11E H 0.1123 0.5178 0.2915 0.093 Uiso 0.45 1 calc PR B 2
H11F H 0.0553 0.5831 0.3115 0.093 Uiso 0.45 1 calc PR B 2
C12B C 0.0883(10) 0.7683(17) 0.2987(6) 0.072(4) Uani 0.45 1 d P B 2
H12D H 0.0409 0.7603 0.2921 0.108 Uiso 0.45 1 calc PR B 2
H12E H 0.0997 0.8265 0.2759 0.108 Uiso 0.45 1 calc PR B 2
H12F H 0.1045 0.7801 0.3407 0.108 Uiso 0.45 1 calc PR B 2
C13 C 0.32908(11) 0.6515(2) 0.19472(12) 0.0407(7) Uani 1 1 d . . .
H13 H 0.3036 0.5983 0.1695 0.049 Uiso 1 1 calc R . .
C14 C 0.39862(14) 0.6109(3) 0.21324(16) 0.0694(11) Uani 1 1 d . . .
H14A H 0.4264 0.6648 0.2335 0.104 Uiso 1 1 calc R . .
H14B H 0.4156 0.5892 0.1782 0.104 Uiso 1 1 calc R . .
H14C H 0.3983 0.5529 0.2399 0.104 Uiso 1 1 calc R . .
C15 C 0.32877(16) 0.7468(3) 0.15739(16) 0.0696(11) Uani 1 1 d . . .
H15A H 0.2839 0.7708 0.1455 0.104 Uiso 1 1 calc R . .
H15B H 0.3474 0.7311 0.1222 0.104 Uiso 1 1 calc R . .
H15C H 0.3548 0.7998 0.1804 0.104 Uiso 1 1 calc R . .
C16 C 0.11218(10) 0.86310(18) 0.11685(10) 0.0245(5) Uani 1 1 d . . .
H16 H 0.1145 0.8386 0.0762 0.029 Uiso 1 1 calc R . .
C17 C 0.13199(11) 0.97434(19) 0.12147(11) 0.0305(6) Uani 1 1 d . B .
H17A H 0.1767 0.9812 0.1131 0.037 Uiso 1 1 calc R . .
H17B H 0.1323 0.9983 0.1622 0.037 Uiso 1 1 calc R . .
C18 C 0.08625(12) 1.04071(19) 0.07897(11) 0.0347(6) Uani 1 1 d . . .
H18A H 0.0882 1.0200 0.0380 0.042 Uiso 1 1 calc R . .
H18B H 0.1005 1.1126 0.0839 0.042 Uiso 1 1 calc R . .
C19 C 0.01660(12) 1.0317(2) 0.08955(13) 0.0401(7) Uani 1 1 d . . .
H19A H 0.0137 1.0589 0.1291 0.048 Uiso 1 1 calc R . .
H19B H -0.0125 1.0727 0.0599 0.048 Uiso 1 1 calc R . .
C20 C -0.00524(11) 0.9213(2) 0.08544(12) 0.0391(7) Uani 1 1 d . . .
H20A H -0.0079 0.8971 0.0444 0.047 Uiso 1 1 calc R . .
H20B H -0.0492 0.9161 0.0958 0.047 Uiso 1 1 calc R . .
C21 C 0.04181(10) 0.8538(2) 0.12671(11) 0.0312(6) Uani 1 1 d . . .
H21A H 0.0277 0.7820 0.1209 0.037 Uiso 1 1 calc R . .
H21B H 0.0399 0.8725 0.1680 0.037 Uiso 1 1 calc R . .
C22 C 0.13158(10) 0.45986(17) 0.07232(10) 0.0236(5) Uani 1 1 d . . .
C23 C 0.17664(10) 0.43920(19) 0.03541(10) 0.0284(5) Uani 1 1 d . . .
C24 C 0.16462(12) 0.3568(2) -0.00242(11) 0.0349(6) Uani 1 1 d . . .
H24 H 0.1950 0.3403 -0.0272 0.042 Uiso 1 1 calc R . .
C25 C 0.10909(12) 0.2979(2) -0.00484(12) 0.0370(6) Uani 1 1 d . . .
H25 H 0.1020 0.2411 -0.0306 0.044 Uiso 1 1 calc R . .
C26 C 0.06415(11) 0.3221(2) 0.03026(11) 0.0336(6) Uani 1 1 d . . .
H26 H 0.0258 0.2823 0.0277 0.040 Uiso 1 1 calc R . .
C27 C 0.07393(10) 0.40362(18) 0.06931(10) 0.0258(5) Uani 1 1 d . . .
C28 C 0.23616(11) 0.5064(2) 0.03565(11) 0.0349(6) Uani 1 1 d . . .
H28 H 0.2351 0.5610 0.0657 0.042 Uiso 1 1 calc R . .
C29 C 0.29922(14) 0.4477(3) 0.05340(18) 0.0732(11) Uani 1 1 d . . .
H29A H 0.3009 0.3917 0.0256 0.110 Uiso 1 1 calc R . .
H29B H 0.3013 0.4201 0.0932 0.110 Uiso 1 1 calc R . .
H29C H 0.3362 0.4934 0.0529 0.110 Uiso 1 1 calc R . .
C30 C 0.23311(16) 0.5581(3) -0.02380(15) 0.0723(11) Uani 1 1 d . . .
H30A H 0.2703 0.6043 -0.0221 0.108 Uiso 1 1 calc R . .
H30B H 0.1925 0.5970 -0.0334 0.108 Uiso 1 1 calc R . .
H30C H 0.2346 0.5065 -0.0542 0.108 Uiso 1 1 calc R . .
C31 C 0.02357(10) 0.4310(2) 0.10724(10) 0.0297(6) Uani 1 1 d . . .
H31 H 0.0327 0.5021 0.1219 0.036 Uiso 1 1 calc R . .
C32 C -0.04558(12) 0.4289(3) 0.07188(13) 0.0579(9) Uani 1 1 d . . .
H32A H -0.0575 0.3587 0.0602 0.087 Uiso 1 1 calc R . .
H32B H -0.0477 0.4712 0.0366 0.087 Uiso 1 1 calc R . .
H32C H -0.0759 0.4554 0.0962 0.087 Uiso 1 1 calc R . .
C33 C 0.02829(15) 0.3623(3) 0.16022(14) 0.0591(9) Uani 1 1 d . . .
H33A H -0.0028 0.3848 0.1849 0.089 Uiso 1 1 calc R . .
H33B H 0.0725 0.3652 0.1831 0.089 Uiso 1 1 calc R . .
H33C H 0.0182 0.2922 0.1472 0.089 Uiso 1 1 calc R . .
N1 N 0.19024(8) 0.63218(15) 0.18433(8) 0.0216(4) Uani 1 1 d . . .
N2 N 0.14509(8) 0.54184(15) 0.11317(8) 0.0237(4) Uani 1 1 d . . .
N3 N 0.15652(8) 0.80244(15) 0.15894(8) 0.0248(4) Uani 1 1 d . B .
K1 K 0.23899(3) 0.90199(5) 0.24512(3) 0.0443(2) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 1.350(3) . ?
C1 N1 1.370(3) . ?
C1 K1 2.924(2) 4_545 ?
C2 N3 1.332(3) . ?
C2 C3 1.384(3) . ?
C2 N1 1.419(3) . ?
C3 N2 1.408(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 C9 1.416(3) . ?
C4 N1 1.421(3) . ?
C4 K1 3.168(2) . ?
C4 K1 3.490(2) 4_545 ?
C5 C6 1.391(3) . ?
C5 C10 1.516(3) . ?
C5 K1 3.226(3) . ?
C6 C7 1.381(4) . ?
C6 K1 3.308(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(4) . ?
C7 K1 3.355(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 K1 3.334(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.512(3) . ?
C9 K1 3.250(3) . ?
C10 C11B 1.461(13) . ?
C10 C12 1.499(15) . ?
C10 C11 1.577(11) . ?
C10 C12B 1.58(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C15 1.518(4) . ?
C13 C14 1.535(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.455(3) . ?
C16 C17 1.517(3) . ?
C16 C21 1.530(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.517(3) . ?
C17 K1 3.432(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.525(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.401(3) . ?
C22 C27 1.403(3) . ?
C22 N2 1.426(3) . ?
C23 C24 1.385(3) . ?
C23 C28 1.523(3) . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C31 1.524(3) . ?
C28 C29 1.518(4) . ?
C28 C30 1.521(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.508(4) . ?
C31 C32 1.528(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N3 K1 2.723(2) . ?
K1 C1 2.924(2) 4 ?
K1 C4 3.490(2) 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
N2 C1 N1 101.55(19) . . ?
N2 C1 K1 148.69(17) . 4_545 ?
N1 C1 K1 109.66(13) . 4_545 ?
N3 C2 C3 137.4(2) . . ?
N3 C2 N1 120.26(19) . . ?
C3 C2 N1 102.32(19) . . ?
C2 C3 N2 107.39(19) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C5 C4 C9 121.7(2) . . ?
C5 C4 N1 119.26(19) . . ?
C9 C4 N1 119.0(2) . . ?
C5 C4 K1 79.68(14) . . ?
C9 C4 K1 80.52(14) . . ?
N1 C4 K1 109.45(14) . . ?
C5 C4 K1 103.86(15) . 4_545 ?
C9 C4 K1 83.47(14) . 4_545 ?
N1 C4 K1 83.76(12) . 4_545 ?
K1 C4 K1 162.84(7) . 4_545 ?
C6 C5 C4 118.4(2) . . ?
C6 C5 C10 121.4(2) . . ?
C4 C5 C10 120.2(2) . . ?
C6 C5 K1 81.01(16) . . ?
C4 C5 K1 75.04(14) . . ?
C10 C5 K1 114.76(16) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 K1 79.95(16) . . ?
C5 C6 K1 74.44(15) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
K1 C6 H6 116.7 . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 K1 77.28(16) . . ?
C6 C7 K1 76.14(15) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
K1 C7 H7 117.3 . . ?
C7 C8 C9 122.1(2) . . ?
C7 C8 K1 78.95(16) . . ?
C9 C8 K1 74.43(14) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
K1 C8 H8 118.4 . . ?
C8 C9 C4 116.9(2) . . ?
C8 C9 C13 122.3(2) . . ?
C4 C9 C13 120.7(2) . . ?
C8 C9 K1 81.20(15) . . ?
C4 C9 K1 74.04(13) . . ?
C13 C9 K1 111.64(16) . . ?
C11B C10 C12 85.9(6) . . ?
C11B C10 C5 112.7(5) . . ?
C12 C10 C5 115.2(7) . . ?
C12 C10 C11 111.3(6) . . ?
C5 C10 C11 107.4(4) . . ?
C11B C10 C12B 109.9(6) . . ?
C5 C10 C12B 109.3(8) . . ?
C11 C10 C12B 133.4(7) . . ?
C11B C10 H10 126.3 . . ?
C12 C10 H10 107.6 . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12B C10 H10 87.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C11B H11D 109.5 . . ?
C10 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10 C12B H12D 109.5 . . ?
C10 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9 C13 C15 110.6(2) . . ?
C9 C13 C14 113.2(2) . . ?
C15 C13 C14 110.7(2) . . ?
C9 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 110.30(18) . . ?
N3 C16 C21 111.83(19) . . ?
C17 C16 C21 108.85(19) . . ?
N3 C16 H16 108.6 . . ?
C17 C16 H16 108.6 . . ?
C21 C16 H16 108.6 . . ?
C16 C17 C18 112.04(19) . . ?
C16 C17 K1 85.48(13) . . ?
C18 C17 K1 159.90(17) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
K1 C17 H17A 71.9 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
K1 C17 H17B 53.5 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 111.2(2) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 110.4(2) . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 111.3(2) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C16 113.0(2) . . ?
C20 C21 H21A 109.0 . . ?
C16 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C16 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C27 122.0(2) . . ?
C23 C22 N2 118.1(2) . . ?
C27 C22 N2 119.90(19) . . ?
C24 C23 C22 117.9(2) . . ?
C24 C23 C28 120.8(2) . . ?
C22 C23 C28 121.3(2) . . ?
C23 C24 C25 121.2(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.3(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 117.7(2) . . ?
C26 C27 C31 121.0(2) . . ?
C22 C27 C31 121.3(2) . . ?
C29 C28 C30 111.5(3) . . ?
C29 C28 C23 112.0(2) . . ?
C30 C28 C23 110.5(2) . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C23 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C27 111.8(2) . . ?
C33 C31 C32 110.0(2) . . ?
C27 C31 C32 111.8(2) . . ?
C33 C31 H31 107.7 . . ?
C27 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 C2 115.39(18) . . ?
C1 N1 C4 122.76(19) . . ?
C2 N1 C4 121.82(19) . . ?
C1 N2 C3 113.34(19) . . ?
C1 N2 C22 123.02(19) . . ?
C3 N2 C22 122.99(18) . . ?
C2 N3 C16 112.65(18) . . ?
C2 N3 K1 128.98(14) . . ?
C16 N3 K1 118.03(14) . . ?
N3 K1 C1 171.73(6) . 4 ?
N3 K1 C4 57.06(6) . . ?
C1 K1 C4 130.13(6) 4 . ?
N3 K1 C5 66.76(6) . . ?
C1 K1 C5 117.83(6) 4 . ?
C4 K1 C5 25.28(6) . . ?
N3 K1 C9 74.79(6) . . ?
C1 K1 C9 113.39(6) 4 . ?
C4 K1 C9 25.44(5) . . ?
C5 K1 C9 44.64(6) . . ?
N3 K1 C6 91.25(6) . . ?
C1 K1 C6 93.32(7) 4 . ?
C4 K1 C6 43.38(6) . . ?
C5 K1 C6 24.54(6) . . ?
C9 K1 C6 50.65(6) . . ?
N3 K1 C8 98.24(6) . . ?
C1 K1 C8 89.76(7) 4 . ?
C4 K1 C8 43.11(6) . . ?
C5 K1 C8 50.18(6) . . ?
C9 K1 C8 24.38(6) . . ?
C6 K1 C8 42.14(7) . . ?
N3 K1 C7 106.34(7) . . ?
C1 K1 C7 80.27(7) 4 . ?
C4 K1 C7 50.10(6) . . ?
C5 K1 C7 42.95(6) . . ?
C9 K1 C7 43.02(6) . . ?
C6 K1 C7 23.91(7) . . ?
C8 K1 C7 23.77(7) . . ?
N3 K1 C17 44.88(6) . . ?
C1 K1 C17 127.82(6) 4 . ?
C4 K1 C17 101.93(6) . . ?
C5 K1 C17 108.01(6) . . ?
C9 K1 C17 116.47(6) . . ?
C6 K1 C17 130.29(6) . . ?
C8 K1 C17 140.85(7) . . ?
C7 K1 C17 150.50(7) . . ?
N3 K1 C4 129.39(6) . 4 ?
C1 K1 C4 43.82(6) 4 4 ?
C4 K1 C4 172.57(2) . 4 ?
C5 K1 C4 155.35(6) . 4 ?
C9 K1 C4 147.56(6) . 4 ?
C6 K1 C4 133.91(6) . 4 ?
C8 K1 C4 129.54(6) . 4 ?
C7 K1 C4 124.09(6) . 4 ?
C17 K1 C4 84.54(6) . 4 ?

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
N3 C2 C3 N2 178.9(2) . . . . ?
N1 C2 C3 N2 -0.3(2) . . . . ?
C9 C4 C5 C6 1.1(4) . . . . ?
N1 C4 C5 C6 -177.5(2) . . . . ?
K1 C4 C5 C6 -70.9(2) . . . . ?
K1 C4 C5 C6 92.0(2) 4_545 . . . ?
C9 C4 C5 C10 -177.8(2) . . . . ?
N1 C4 C5 C10 3.6(3) . . . . ?
K1 C4 C5 C10 110.2(2) . . . . ?
K1 C4 C5 C10 -86.9(2) 4_545 . . . ?
C9 C4 C5 K1 72.0(2) . . . . ?
N1 C4 C5 K1 -106.6(2) . . . . ?
K1 C4 C5 K1 162.82(8) 4_545 . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C10 C5 C6 C7 178.6(3) . . . . ?
K1 C5 C6 C7 -67.8(2) . . . . ?
C4 C5 C6 K1 67.5(2) . . . . ?
C10 C5 C6 K1 -113.6(2) . . . . ?
C5 C6 C7 C8 -1.3(4) . . . . ?
K1 C6 C7 C8 -66.2(2) . . . . ?
C5 C6 C7 K1 64.9(2) . . . . ?
C6 C7 C8 C9 2.0(4) . . . . ?
K1 C7 C8 C9 -63.6(2) . . . . ?
C6 C7 C8 K1 65.6(2) . . . . ?
C7 C8 C9 C4 -1.2(4) . . . . ?
K1 C8 C9 C4 -67.0(2) . . . . ?
C7 C8 C9 C13 175.9(3) . . . . ?
K1 C8 C9 C13 110.1(2) . . . . ?
C7 C8 C9 K1 65.8(3) . . . . ?
C5 C4 C9 C8 -0.4(4) . . . . ?
N1 C4 C9 C8 178.2(2) . . . . ?
K1 C4 C9 C8 71.1(2) . . . . ?
K1 C4 C9 C8 -102.7(2) 4_545 . . . ?
C5 C4 C9 C13 -177.6(2) . . . . ?
N1 C4 C9 C13 1.0(3) . . . . ?
K1 C4 C9 C13 -106.0(2) . . . . ?
K1 C4 C9 C13 80.2(2) 4_545 . . . ?
C5 C4 C9 K1 -71.5(2) . . . . ?
N1 C4 C9 K1 107.1(2) . . . . ?
K1 C4 C9 K1 -173.81(6) 4_545 . . . ?
C6 C5 C10 C11B -70.7(5) . . . . ?
C4 C5 C10 C11B 108.2(5) . . . . ?
K1 C5 C10 C11B -165.3(4) . . . . ?
C6 C5 C10 C12 25.8(6) . . . . ?
C4 C5 C10 C12 -155.4(5) . . . . ?
K1 C5 C10 C12 -68.8(5) . . . . ?
C6 C5 C10 C11 -98.9(4) . . . . ?
C4 C5 C10 C11 80.0(4) . . . . ?
K1 C5 C10 C11 166.6(3) . . . . ?
C6 C5 C10 C12B 51.8(5) . . . . ?
C4 C5 C10 C12B -129.3(5) . . . . ?
K1 C5 C10 C12B -42.8(5) . . . . ?
C8 C9 C13 C15 -92.1(3) . . . . ?
C4 C9 C13 C15 84.9(3) . . . . ?
K1 C9 C13 C15 1.1(3) . . . . ?
C8 C9 C13 C14 32.8(4) . . . . ?
C4 C9 C13 C14 -150.3(3) . . . . ?
K1 C9 C13 C14 126.0(2) . . . . ?
N3 C16 C17 C18 -179.03(19) . . . . ?
C21 C16 C17 C18 -56.0(3) . . . . ?
N3 C16 C17 K1 -9.21(16) . . . . ?
C21 C16 C17 K1 113.84(16) . . . . ?
C16 C17 C18 C19 58.2(3) . . . . ?
K1 C17 C18 C19 -91.0(5) . . . . ?
C17 C18 C19 C20 -56.1(3) . . . . ?
C18 C19 C20 C21 54.2(3) . . . . ?
C19 C20 C21 C16 -54.9(3) . . . . ?
N3 C16 C21 C20 176.8(2) . . . . ?
C17 C16 C21 C20 54.6(3) . . . . ?
C27 C22 C23 C24 -3.7(3) . . . . ?
N2 C22 C23 C24 177.3(2) . . . . ?
C27 C22 C23 C28 174.8(2) . . . . ?
N2 C22 C23 C28 -4.1(3) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C28 C23 C24 C25 -177.1(2) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C25 C26 C27 C22 -0.7(4) . . . . ?
C25 C26 C27 C31 179.0(2) . . . . ?
C23 C22 C27 C26 3.4(3) . . . . ?
N2 C22 C27 C26 -177.7(2) . . . . ?
C23 C22 C27 C31 -176.4(2) . . . . ?
N2 C22 C27 C31 2.5(3) . . . . ?
C24 C23 C28 C29 -62.6(3) . . . . ?
C22 C23 C28 C29 118.9(3) . . . . ?
C24 C23 C28 C30 62.4(3) . . . . ?
C22 C23 C28 C30 -116.1(3) . . . . ?
C26 C27 C31 C33 79.4(3) . . . . ?
C22 C27 C31 C33 -100.8(3) . . . . ?
C26 C27 C31 C32 -44.4(3) . . . . ?
C22 C27 C31 C32 135.3(3) . . . . ?
N2 C1 N1 C2 -1.1(2) . . . . ?
K1 C1 N1 C2 -178.52(13) 4_545 . . . ?
N2 C1 N1 C4 177.16(18) . . . . ?
K1 C1 N1 C4 -0.3(2) 4_545 . . . ?
N3 C2 N1 C1 -178.48(18) . . . . ?
C3 C2 N1 C1 0.9(2) . . . . ?
N3 C2 N1 C4 3.3(3) . . . . ?
C3 C2 N1 C4 -177.33(18) . . . . ?
C5 C4 N1 C1 -102.2(2) . . . . ?
C9 C4 N1 C1 79.2(3) . . . . ?
K1 C4 N1 C1 168.98(15) . . . . ?
K1 C4 N1 C1 0.25(17) 4_545 . . . ?
C5 C4 N1 C2 75.9(3) . . . . ?
C9 C4 N1 C2 -102.7(2) . . . . ?
K1 C4 N1 C2 -12.9(2) . . . . ?
K1 C4 N1 C2 178.34(16) 4_545 . . . ?
N1 C1 N2 C3 0.8(2) . . . . ?
K1 C1 N2 C3 176.2(2) 4_545 . . . ?
N1 C1 N2 C22 171.78(17) . . . . ?
K1 C1 N2 C22 -12.8(4) 4_545 . . . ?
C2 C3 N2 C1 -0.3(2) . . . . ?
C2 C3 N2 C22 -171.29(18) . . . . ?
C23 C22 N2 C1 -80.9(3) . . . . ?
C27 C22 N2 C1 100.2(3) . . . . ?
C23 C22 N2 C3 89.3(3) . . . . ?
C27 C22 N2 C3 -89.7(3) . . . . ?
C3 C2 N3 C16 6.4(4) . . . . ?
N1 C2 N3 C16 -174.44(18) . . . . ?
C3 C2 N3 K1 -166.6(2) . . . . ?
N1 C2 N3 K1 12.5(3) . . . . ?
C17 C16 N3 C2 -160.72(19) . . . . ?
C21 C16 N3 C2 78.0(2) . . . . ?
C17 C16 N3 K1 13.2(2) . . . . ?
C21 C16 N3 K1 -108.13(18) . . . . ?
C2 N3 K1 C4 -13.15(17) . . . . ?
C16 N3 K1 C4 174.12(16) . . . . ?
C2 N3 K1 C5 -39.72(17) . . . . ?
C16 N3 K1 C5 147.55(16) . . . . ?
C2 N3 K1 C9 6.99(17) . . . . ?
C16 N3 K1 C9 -165.74(15) . . . . ?
C2 N3 K1 C6 -41.48(18) . . . . ?
C16 N3 K1 C6 145.79(15) . . . . ?
C2 N3 K1 C8 0.25(19) . . . . ?
C16 N3 K1 C8 -172.48(14) . . . . ?
C2 N3 K1 C7 -22.65(19) . . . . ?
C16 N3 K1 C7 164.62(14) . . . . ?
C2 N3 K1 C17 165.0(2) . . . . ?
C16 N3 K1 C17 -7.69(13) . . . . ?
C2 N3 K1 C4 162.27(16) . . . 4 ?
C16 N3 K1 C4 -10.46(17) . . . 4 ?
C5 C4 K1 N3 -105.72(14) . . . . ?
C9 C4 K1 N3 129.36(16) . . . . ?
N1 C4 K1 N3 11.83(12) . . . . ?
K1 C4 K1 N3 150.7(3) 4_545 . . . ?
C5 C4 K1 C1 69.20(15) . . . 4 ?
C9 C4 K1 C1 -55.72(16) . . . 4 ?
N1 C4 K1 C1 -173.25(11) . . . 4 ?
K1 C4 K1 C1 -34.4(3) 4_545 . . 4 ?
C9 C4 K1 C5 -124.9(2) . . . . ?
N1 C4 K1 C5 117.6(2) . . . . ?
K1 C4 K1 C5 -103.6(3) 4_545 . . . ?
C5 C4 K1 C9 124.9(2) . . . . ?
N1 C4 K1 C9 -117.5(2) . . . . ?
K1 C4 K1 C9 21.3(2) 4_545 . . . ?
C5 C4 K1 C6 30.59(13) . . . . ?
C9 C4 K1 C6 -94.33(16) . . . . ?
N1 C4 K1 C6 148.15(17) . . . . ?
K1 C4 K1 C6 -73.0(3) 4_545 . . . ?
C5 C4 K1 C8 93.89(15) . . . . ?
C9 C4 K1 C8 -31.03(14) . . . . ?
N1 C4 K1 C8 -148.56(18) . . . . ?
K1 C4 K1 C8 -9.7(2) 4_545 . . . ?
C5 C4 K1 C7 62.36(14) . . . . ?
C9 C4 K1 C7 -62.56(14) . . . . ?
N1 C4 K1 C7 179.91(17) . . . . ?
K1 C4 K1 C7 -41.3(2) 4_545 . . . ?
C5 C4 K1 C17 -107.03(13) . . . . ?
C9 C4 K1 C17 128.05(14) . . . . ?
N1 C4 K1 C17 10.53(14) . . . . ?
K1 C4 K1 C17 149.4(3) 4_545 . . . ?
C6 C5 K1 N3 -175.76(16) . . . . ?
C4 C5 K1 N3 61.55(13) . . . . ?
C10 C5 K1 N3 -55.23(17) . . . . ?
C6 C5 K1 C1 -3.38(16) . . . 4 ?
C4 C5 K1 C1 -126.08(13) . . . 4 ?
C10 C5 K1 C1 117.15(17) . . . 4 ?
C6 C5 K1 C4 122.7(2) . . . . ?
C10 C5 K1 C4 -116.8(2) . . . . ?
C6 C5 K1 C9 92.60(16) . . . . ?
C4 C5 K1 C9 -30.09(12) . . . . ?
C10 C5 K1 C9 -146.9(2) . . . . ?
C4 C5 K1 C6 -122.7(2) . . . . ?
C10 C5 K1 C6 120.5(2) . . . . ?
C6 C5 K1 C8 60.11(15) . . . . ?
C4 C5 K1 C8 -62.58(13) . . . . ?
C10 C5 K1 C8 -179.4(2) . . . . ?
C6 C5 K1 C7 28.65(14) . . . . ?
C4 C5 K1 C7 -94.04(15) . . . . ?
C10 C5 K1 C7 149.2(2) . . . . ?
C6 C5 K1 C17 -157.65(14) . . . . ?
C4 C5 K1 C17 79.65(13) . . . . ?
C10 C5 K1 C17 -37.13(18) . . . . ?
C6 C5 K1 C4 -39.7(2) . . . 4 ?
C4 C5 K1 C4 -162.39(7) . . . 4 ?
C10 C5 K1 C4 80.8(2) . . . 4 ?
C8 C9 K1 N3 -163.67(16) . . . . ?
C4 C9 K1 N3 -42.26(13) . . . . ?
C13 C9 K1 N3 74.95(16) . . . . ?
C8 C9 K1 C1 15.09(16) . . . 4 ?
C4 C9 K1 C1 136.50(14) . . . 4 ?
C13 C9 K1 C1 -106.29(16) . . . 4 ?
C8 C9 K1 C4 -121.4(2) . . . . ?
C13 C9 K1 C4 117.2(2) . . . . ?
C8 C9 K1 C5 -91.53(16) . . . . ?
C4 C9 K1 C5 29.89(13) . . . . ?
C13 C9 K1 C5 147.09(19) . . . . ?
C8 C9 K1 C6 -59.07(15) . . . . ?
C4 C9 K1 C6 62.34(14) . . . . ?
C13 C9 K1 C6 179.55(19) . . . . ?
C4 C9 K1 C8 121.4(2) . . . . ?
C13 C9 K1 C8 -121.4(2) . . . . ?
C8 C9 K1 C7 -27.74(14) . . . . ?
C4 C9 K1 C7 93.67(16) . . . . ?
C13 C9 K1 C7 -149.12(19) . . . . ?
C8 C9 K1 C17 179.20(14) . . . . ?
C4 C9 K1 C17 -59.39(15) . . . . ?
C13 C9 K1 C17 57.82(17) . . . . ?
C8 C9 K1 C4 53.4(2) . . . 4 ?
C4 C9 K1 C4 174.79(5) . . . 4 ?
C13 C9 K1 C4 -68.0(2) . . . 4 ?
C7 C6 K1 N3 130.18(16) . . . . ?
C5 C6 K1 N3 3.90(15) . . . . ?
C7 C6 K1 C1 -56.71(16) . . . 4 ?
C5 C6 K1 C1 177.01(15) . . . 4 ?
C7 C6 K1 C4 94.74(18) . . . . ?
C5 C6 K1 C4 -31.54(13) . . . . ?
C7 C6 K1 C5 126.3(2) . . . . ?
C7 C6 K1 C9 61.10(16) . . . . ?
C5 C6 K1 C9 -65.18(14) . . . . ?
C7 C6 K1 C8 29.25(15) . . . . ?
C5 C6 K1 C8 -97.03(17) . . . . ?
C5 C6 K1 C7 -126.3(2) . . . . ?
C7 C6 K1 C17 154.58(15) . . . . ?
C5 C6 K1 C17 28.30(18) . . . . ?
C7 C6 K1 C4 -75.42(18) . . . 4 ?
C5 C6 K1 C4 158.30(12) . . . 4 ?
C7 C8 K1 N3 -112.11(16) . . . . ?
C9 C8 K1 N3 15.91(15) . . . . ?
C7 C8 K1 C1 65.80(16) . . . 4 ?
C9 C8 K1 C1 -166.18(15) . . . 4 ?
C7 C8 K1 C4 -95.57(17) . . . . ?
C9 C8 K1 C4 32.45(13) . . . . ?
C7 C8 K1 C5 -61.89(16) . . . . ?
C9 C8 K1 C5 66.13(14) . . . . ?
C7 C8 K1 C9 -128.0(2) . . . . ?
C7 C8 K1 C6 -29.42(15) . . . . ?
C9 C8 K1 C6 98.60(17) . . . . ?
C9 C8 K1 C7 128.0(2) . . . . ?
C7 C8 K1 C17 -129.16(16) . . . . ?
C9 C8 K1 C17 -1.1(2) . . . . ?
C7 C8 K1 C4 85.91(17) . . . 4 ?
C9 C8 K1 C4 -146.07(14) . . . 4 ?
C8 C7 K1 N3 72.84(16) . . . . ?
C6 C7 K1 N3 -52.75(17) . . . . ?
C8 C7 K1 C1 -112.27(16) . . . 4 ?
C6 C7 K1 C1 122.14(16) . . . 4 ?
C8 C7 K1 C4 62.43(15) . . . . ?
C6 C7 K1 C4 -63.16(15) . . . . ?
C8 C7 K1 C5 96.15(17) . . . . ?
C6 C7 K1 C5 -29.44(14) . . . . ?
C8 C7 K1 C9 28.46(14) . . . . ?
C6 C7 K1 C9 -97.13(17) . . . . ?
C8 C7 K1 C6 125.6(2) . . . . ?
C6 C7 K1 C8 -125.6(2) . . . . ?
C8 C7 K1 C17 83.9(2) . . . . ?
C6 C7 K1 C17 -41.7(2) . . . . ?
C8 C7 K1 C4 -111.76(15) . . . 4 ?
C6 C7 K1 C4 122.65(15) . . . 4 ?
C16 C17 K1 N3 6.52(11) . . . . ?
C18 C17 K1 N3 158.1(5) . . . . ?
C16 C17 K1 C1 -168.27(12) . . . 4 ?
C18 C17 K1 C1 -16.7(5) . . . 4 ?
C16 C17 K1 C4 8.07(13) . . . . ?
C18 C17 K1 C4 159.6(5) . . . . ?
C16 C17 K1 C5 -17.35(14) . . . . ?
C18 C17 K1 C5 134.2(4) . . . . ?
C16 C17 K1 C9 30.28(14) . . . . ?
C18 C17 K1 C9 -178.2(4) . . . . ?
C16 C17 K1 C6 -29.30(16) . . . . ?
C18 C17 K1 C6 122.3(4) . . . . ?
C16 C17 K1 C8 30.80(18) . . . . ?
C18 C17 K1 C8 -177.6(4) . . . . ?
C16 C17 K1 C7 -8.6(2) . . . . ?
C18 C17 K1 C7 142.9(4) . . . . ?
C16 C17 K1 C4 -175.63(13) . . . 4 ?
C18 C17 K1 C4 -24.1(5) . . . 4 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.06
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 965584'

#== END

data_complex14

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C101 H142 K3 N6 O4'
_chemical_formula_sum            'C101 H142 K3 N6 O4'
_chemical_formula_weight         1621.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.7003(3)
_cell_length_b                   15.9846(5)
_cell_length_c                   32.2059(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.187(2)
_cell_angle_gamma                90.00
_cell_volume                     5340.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      66.54

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1758
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5241
_exptl_absorpt_correction_T_max  0.7557
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34275
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         66.63
_reflns_number_total             9316
_reflns_number_gt                7800
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0924P)²+6.7237P] 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         9316
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2156
_refine_ls_wR_factor_gt          0.2093
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1528(3) 0.73550(18) 0.89490(9) 0.0360(6) Uani 1 1 d . . .
C2 C -0.2043(3) 0.85400(19) 0.85333(9) 0.0384(6) Uani 1 1 d . . .
H2 H -0.2371 0.8871 0.8285 0.046 Uiso 1 1 calc R . .
C3 C -0.1463(2) 0.88259(18) 0.89333(9) 0.0343(6) Uani 1 1 d . . .
C4 C -0.2549(3) 0.7131(2) 0.81931(10) 0.0452(7) Uani 1 1 d . . .
C5 C -0.1682(4) 0.6831(2) 0.79675(11) 0.0556(8) Uani 1 1 d . . .
C6 C -0.2198(5) 0.6346(3) 0.76065(12) 0.0761(12) Uani 1 1 d . . .
H6 H -0.1637 0.6113 0.7450 0.091 Uiso 1 1 calc R . .
C7 C -0.3489(5) 0.6199(3) 0.74730(14) 0.0848(14) Uani 1 1 d . . .
H7 H -0.3817 0.5885 0.7219 0.102 Uiso 1 1 calc R . .
C8 C -0.4319(4) 0.6500(3) 0.77016(14) 0.0763(12) Uani 1 1 d . . .
H8 H -0.5212 0.6374 0.7610 0.092 Uiso 1 1 calc R . .
C9 C -0.3868(3) 0.6987(2) 0.80667(12) 0.0563(9) Uani 1 1 d . . .
C10 C -0.0254(4) 0.7021(3) 0.80985(12) 0.0614(9) Uani 1 1 d . . .
H10 H -0.0092 0.7366 0.8365 0.074 Uiso 1 1 calc R . .
C11 C 0.0539(5) 0.6225(3) 0.82037(18) 0.0914(15) Uani 1 1 d . . .
H11A H 0.0270 0.5919 0.8431 0.137 Uiso 1 1 calc R . .
H11B H 0.1455 0.6369 0.8301 0.137 Uiso 1 1 calc R . .
H11C H 0.0404 0.5873 0.7947 0.137 Uiso 1 1 calc R . .
C12 C 0.0167(5) 0.7534(4) 0.77575(18) 0.1051(18) Uani 1 1 d . . .
H12A H 0.0069 0.7199 0.7497 0.158 Uiso 1 1 calc R . .
H12B H 0.1073 0.7697 0.7864 0.158 Uiso 1 1 calc R . .
H12C H -0.0369 0.8037 0.7693 0.158 Uiso 1 1 calc R . .
C13 C -0.4778(3) 0.7308(3) 0.83194(14) 0.0653(10) Uani 1 1 d . . .
H13 H -0.4320 0.7761 0.8511 0.078 Uiso 1 1 calc R . .
C14 C -0.6005(5) 0.7678(4) 0.8049(2) 0.1096(19) Uani 1 1 d . . .
H14A H -0.5798 0.8169 0.7896 0.164 Uiso 1 1 calc R . .
H14B H -0.6567 0.7845 0.8233 0.164 Uiso 1 1 calc R . .
H14C H -0.6446 0.7261 0.7841 0.164 Uiso 1 1 calc R . .
C15 C -0.5098(6) 0.6617(4) 0.8606(2) 0.117(2) Uani 1 1 d . . .
H15A H -0.5620 0.6186 0.8428 0.175 Uiso 1 1 calc R . .
H15B H -0.5581 0.6856 0.8800 0.175 Uiso 1 1 calc R . .
H15C H -0.4297 0.6367 0.8775 0.175 Uiso 1 1 calc R . .
C16 C -0.0483(2) 0.80987(16) 0.96215(8) 0.0307(6) Uani 1 1 d . . .
C17 C -0.1184(3) 0.80926(17) 0.99346(9) 0.0345(6) Uani 1 1 d . . .
C18 C -0.0489(3) 0.80769(19) 1.03613(9) 0.0441(7) Uani 1 1 d . . .
H18 H -0.0940 0.8071 1.0581 0.053 Uiso 1 1 calc R . .
C19 C 0.0841(3) 0.80698(19) 1.04711(10) 0.0487(8) Uani 1 1 d . . .
H19 H 0.1295 0.8054 1.0764 0.058 Uiso 1 1 calc R . .
C20 C 0.1513(3) 0.8086(2) 1.01546(10) 0.0474(8) Uani 1 1 d . . .
H20 H 0.2428 0.8080 1.0233 0.057 Uiso 1 1 calc R . .
C21 C 0.0870(3) 0.81116(18) 0.97248(9) 0.0382(6) Uani 1 1 d . . .
C22 C -0.2651(3) 0.8102(2) 0.98142(10) 0.0424(7) Uani 1 1 d . . .
H22 H -0.2935 0.8229 0.9501 0.051 Uiso 1 1 calc R . .
C23 C -0.3190(4) 0.8783(3) 1.00492(16) 0.0903(15) Uani 1 1 d . . .
H23A H -0.4131 0.8798 0.9946 0.135 Uiso 1 1 calc R . .
H23B H -0.2831 0.9325 0.9996 0.135 Uiso 1 1 calc R . .
H23C H -0.2956 0.8665 1.0357 0.135 Uiso 1 1 calc R . .
C24 C -0.3191(4) 0.7255(3) 0.9884(2) 0.110(2) Uani 1 1 d . . .
H24A H -0.2839 0.7079 1.0181 0.165 Uiso 1 1 calc R . .
H24B H -0.2951 0.6847 0.9690 0.165 Uiso 1 1 calc R . .
H24C H -0.4132 0.7290 0.9826 0.165 Uiso 1 1 calc R . .
C25 C 0.1604(3) 0.8134(2) 0.93776(11) 0.0516(8) Uani 1 1 d . . .
H25 H 0.0995 0.8338 0.9110 0.062 Uiso 1 1 calc R . .
C26 C 0.2031(5) 0.7247(3) 0.92862(16) 0.0852(14) Uani 1 1 d . . .
H26A H 0.2435 0.7266 0.9044 0.128 Uiso 1 1 calc R . .
H26B H 0.1279 0.6877 0.9216 0.128 Uiso 1 1 calc R . .
H26C H 0.2653 0.7034 0.9540 0.128 Uiso 1 1 calc R . .
C27 C 0.2744(4) 0.8724(4) 0.94759(16) 0.0919(16) Uani 1 1 d . . .
H27A H 0.2442 0.9295 0.9506 0.138 Uiso 1 1 calc R . .
H27B H 0.3180 0.8707 0.9242 0.138 Uiso 1 1 calc R . .
H27C H 0.3347 0.8553 0.9743 0.138 Uiso 1 1 calc R . .
C28 C -0.1617(3) 1.02419(19) 0.88205(9) 0.0412(7) Uani 1 1 d . . .
C29 C -0.0791(4) 1.0661(3) 0.86124(12) 0.0652(10) Uani 1 1 d . . .
C30 C -0.1253(5) 1.1345(3) 0.83503(15) 0.0834(14) Uani 1 1 d . . .
H30 H -0.0683 1.1629 0.8214 0.100 Uiso 1 1 calc R . .
C31 C -0.2485(5) 1.1617(3) 0.82832(14) 0.0827(14) Uani 1 1 d . . .
H31 H -0.2779 1.2076 0.8097 0.099 Uiso 1 1 calc R . .
C32 C -0.3306(4) 1.1220(2) 0.84883(12) 0.0646(10) Uani 1 1 d . . .
H32 H -0.4163 1.1418 0.8450 0.077 Uiso 1 1 calc R . .
C33 C -0.2899(3) 1.0534(2) 0.87502(10) 0.0483(8) Uani 1 1 d . . .
C34 C 0.0620(5) 1.0391(4) 0.86794(16) 0.0905(16) Uani 1 1 d . . .
H34 H 0.0905 1.0154 0.8975 0.109 Uiso 1 1 calc R . .
C35 C 0.0710(5) 0.9706(4) 0.8371(3) 0.118(2) Uani 1 1 d . . .
H35A H 0.0333 0.9897 0.8077 0.177 Uiso 1 1 calc R . .
H35B H 0.0240 0.9214 0.8432 0.177 Uiso 1 1 calc R . .
H35C H 0.1617 0.9560 0.8400 0.177 Uiso 1 1 calc R . .
C36 C 0.1541(5) 1.1064(4) 0.86407(16) 0.1049(19) Uani 1 1 d . . .
H36A H 0.2421 1.0840 0.8714 0.157 Uiso 1 1 calc R . .
H36B H 0.1475 1.1522 0.8836 0.157 Uiso 1 1 calc R . .
H36C H 0.1336 1.1274 0.8346 0.157 Uiso 1 1 calc R . .
C37 C -0.3868(4) 1.0084(3) 0.89536(13) 0.0692(11) Uani 1 1 d . . .
H37 H -0.3405 0.9609 0.9128 0.083 Uiso 1 1 calc R . .
C38 C -0.4405(6) 1.0629(4) 0.92465(18) 0.108(2) Uani 1 1 d . . .
H38A H -0.3718 1.0775 0.9498 0.163 Uiso 1 1 calc R . .
H38B H -0.5089 1.0327 0.9338 0.163 Uiso 1 1 calc R . .
H38C H -0.4761 1.1140 0.9095 0.163 Uiso 1 1 calc R . .
C39 C -0.4988(5) 0.9719(3) 0.86192(19) 0.0940(16) Uani 1 1 d . . .
H39A H -0.5464 0.9326 0.8757 0.141 Uiso 1 1 calc R . .
H39B H -0.4660 0.9425 0.8401 0.141 Uiso 1 1 calc R . .
H39C H -0.5565 1.0171 0.8484 0.141 Uiso 1 1 calc R . .
C40 C -0.4609(7) 0.4908(4) 0.9374(2) 0.1209(11) Uani 1 1 d . . .
H40A H -0.5424 0.5114 0.9184 0.145 Uiso 1 1 calc R . .
H40B H -0.4231 0.5357 0.9578 0.145 Uiso 1 1 calc R . .
C41 C -0.4838(7) 0.4141(4) 0.9606(2) 0.1209(11) Uani 1 1 d . . .
H41A H -0.4302 0.4154 0.9904 0.145 Uiso 1 1 calc R . .
H41B H -0.5755 0.4110 0.9615 0.145 Uiso 1 1 calc R . .
C42 C -0.4518(7) 0.3453(4) 0.9393(2) 0.1209(11) Uani 1 1 d . . .
H42A H -0.5301 0.3202 0.9205 0.145 Uiso 1 1 calc R . .
H42B H -0.4080 0.3024 0.9600 0.145 Uiso 1 1 calc R . .
C43 C -0.3637(7) 0.3763(4) 0.9132(2) 0.1209(11) Uani 1 1 d . . .
H43A H -0.2739 0.3586 0.9261 0.145 Uiso 1 1 calc R . .
H43B H -0.3902 0.3541 0.8836 0.145 Uiso 1 1 calc R . .
C44 C -0.2330(9) 0.4434(6) 0.8219(2) 0.155(3) Uani 1 1 d . . .
H44A H -0.2650 0.4992 0.8109 0.186 Uiso 1 1 calc R . .
H44B H -0.3068 0.4095 0.8258 0.186 Uiso 1 1 calc R . .
C45 C -0.1652(12) 0.4002(7) 0.7915(3) 0.165(4) Uani 1 1 d . . .
H45A H -0.2174 0.3527 0.7770 0.198 Uiso 1 1 calc R . .
H45B H -0.1517 0.4400 0.7694 0.198 Uiso 1 1 calc R . .
C46 C -0.0484(13) 0.3723(6) 0.8161(3) 0.172(4) Uani 1 1 d . . .
H46A H 0.0234 0.4027 0.8084 0.206 Uiso 1 1 calc R . .
H46B H -0.0381 0.3118 0.8113 0.206 Uiso 1 1 calc R . .
C47 C -0.0474(8) 0.3875(4) 0.8600(2) 0.127(2) Uani 1 1 d . . .
H47A H -0.0705 0.3357 0.8733 0.152 Uiso 1 1 calc R . .
H47B H 0.0395 0.4054 0.8761 0.152 Uiso 1 1 calc R . .
C48 C -0.0172(4) 0.5745(2) 1.01947(14) 0.0666(11) Uani 1 1 d . . .
H48 H -0.0287 0.6264 1.0324 0.080 Uiso 1 1 calc R . .
C49 C 0.0793(4) 0.5677(2) 0.99903(14) 0.0666(10) Uani 1 1 d . . .
H49 H 0.1338 0.6145 0.9990 0.080 Uiso 1 1 calc R . .
C50 C 0.1024(4) 0.4931(3) 0.97762(15) 0.0707(11) Uani 1 1 d . . .
C51 C 0.1899(9) 0.4876(6) 0.9528(3) 0.084(3) Uani 0.50 1 d P . .
H51A H 0.2391 0.5352 0.9491 0.101 Uiso 0.50 1 calc PR . .
H51B H 0.2010 0.4362 0.9393 0.101 Uiso 0.50 1 calc PR . .
O1 O -0.3739(3) 0.4659(2) 0.91310(10) 0.0825(9) Uani 1 1 d . . .
O2 O -0.1379(4) 0.4506(2) 0.86100(13) 0.1036(11) Uani 1 1 d . . .
K1 K 0.0000 1.0000 1.0000 0.0420(2) Uani 1 2 d S . .
K2 K -0.15276(8) 0.55971(5) 0.92109(3) 0.0587(2) Uani 1 1 d . . .
N1 N -0.2064(2) 0.76543(15) 0.85584(7) 0.0385(5) Uani 1 1 d . . .
N2 N -0.1154(2) 0.80896(15) 0.91792(7) 0.0341(5) Uani 1 1 d . . .
N3 N -0.1168(2) 0.95759(15) 0.91130(7) 0.0378(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.336(4) . ?
C1 N2 1.394(4) . ?
C1 K2 2.934(3) . ?
C2 C3 1.365(4) . ?
C2 N1 1.419(4) . ?
C2 H2 0.9500 . ?
C3 N3 1.335(4) . ?
C3 N2 1.412(4) . ?
C4 C9 1.389(5) . ?
C4 C5 1.396(5) . ?
C4 N1 1.434(4) . ?
C5 C6 1.394(5) . ?
C5 C10 1.512(5) . ?
C6 C7 1.363(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.504(5) . ?
C10 C11 1.521(6) . ?
C10 C12 1.525(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.508(6) . ?
C13 C15 1.531(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.396(4) . ?
C16 C21 1.405(4) . ?
C16 N2 1.429(3) . ?
C16 K1 3.268(3) . ?
C17 C18 1.393(4) . ?
C17 C22 1.522(4) . ?
C17 K1 3.289(3) . ?
C18 C19 1.380(5) . ?
C18 K1 3.373(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 K1 3.459(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 K1 3.440(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.516(4) . ?
C21 K1 3.342(3) . ?
C22 C24 1.510(5) . ?
C22 C23 1.518(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.513(5) . ?
C25 C26 1.539(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.404(5) . ?
C28 C33 1.414(5) . ?
C28 N3 1.425(4) . ?
C29 C30 1.395(6) . ?
C29 C34 1.534(6) . ?
C30 C31 1.355(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(5) . ?
C32 H32 0.9500 . ?
C33 C37 1.534(5) . ?
C34 C36 1.485(8) . ?
C34 C35 1.498(8) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.499(7) . ?
C37 C39 1.518(7) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O1 1.410(7) . ?
C40 C41 1.488(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.384(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.492(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O1 1.438(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O2 1.416(9) . ?
C44 C45 1.521(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.381(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.434(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O2 1.405(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.358(6) . ?
C48 C50 1.431(6) 3_567 ?
C48 K2 3.141(4) 3_567 ?
C48 K2 3.154(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.428(6) . ?
C49 K2 3.070(4) . ?
C49 K2 3.223(4) 3_567 ?
C49 H49 0.9500 . ?
C50 C51 1.375(11) . ?
C50 C48 1.431(6) 3_567 ?
C50 K2 3.077(4) . ?
C50 K2 3.284(5) 3_567 ?
C51 H51A 0.9500 . ?
C51 H51B 0.9500 . ?
O1 K2 2.760(3) . ?
O2 K2 2.638(4) . ?
K1 N3 2.904(2) 3_577 ?
K1 N3 2.904(2) . ?
K1 C16 3.268(3) 3_577 ?
K1 C17 3.289(3) 3_577 ?
K1 C21 3.342(3) 3_577 ?
K1 C18 3.373(3) 3_577 ?
K1 C20 3.440(3) 3_577 ?
K2 C48 3.141(4) 3_567 ?
K2 C49 3.223(4) 3_567 ?
K2 C50 3.284(5) 3_567 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 101.5(2) . . ?
N1 C1 K2 125.69(19) . . ?
N2 C1 K2 132.38(18) . . ?
C3 C2 N1 106.9(2) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
N3 C3 C2 135.6(3) . . ?
N3 C3 N2 120.5(2) . . ?
C2 C3 N2 103.9(2) . . ?
C9 C4 C5 123.2(3) . . ?
C9 C4 N1 118.3(3) . . ?
C5 C4 N1 118.3(3) . . ?
C6 C5 C4 116.6(4) . . ?
C6 C5 C10 120.7(3) . . ?
C4 C5 C10 122.7(3) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.1(4) . . ?
C4 C9 C13 122.1(3) . . ?
C8 C9 C13 120.7(3) . . ?
C5 C10 C11 111.4(4) . . ?
C5 C10 C12 111.3(4) . . ?
C11 C10 C12 111.3(4) . . ?
C5 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 114.1(4) . . ?
C9 C13 C15 110.5(4) . . ?
C14 C13 C15 109.9(4) . . ?
C9 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.3(2) . . ?
C17 C16 N2 119.5(2) . . ?
C21 C16 N2 118.2(2) . . ?
C17 C16 K1 78.52(16) . . ?
C21 C16 K1 80.69(16) . . ?
N2 C16 K1 112.09(16) . . ?
C18 C17 C16 117.5(3) . . ?
C18 C17 C22 121.3(3) . . ?
C16 C17 C22 121.3(2) . . ?
C18 C17 K1 81.34(17) . . ?
C16 C17 K1 76.89(15) . . ?
C22 C17 K1 111.37(17) . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 K1 81.86(19) . . ?
C17 C18 K1 74.56(16) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
K1 C18 H18 114.6 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 K1 74.88(18) . . ?
C20 C19 K1 77.66(18) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
K1 C19 H19 118.3 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 K1 79.20(19) . . ?
C21 C20 K1 74.28(17) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
K1 C20 H20 117.8 . . ?
C20 C21 C16 117.8(3) . . ?
C20 C21 C25 121.2(3) . . ?
C16 C21 C25 121.1(3) . . ?
C20 C21 K1 82.18(18) . . ?
C16 C21 K1 74.80(16) . . ?
C25 C21 K1 113.8(2) . . ?
C24 C22 C23 111.3(4) . . ?
C24 C22 C17 111.2(3) . . ?
C23 C22 C17 112.0(3) . . ?
C24 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C17 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C21 113.4(3) . . ?
C27 C25 C26 110.6(4) . . ?
C21 C25 C26 110.6(3) . . ?
C27 C25 H25 107.3 . . ?
C21 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.8(3) . . ?
C29 C28 N3 121.5(3) . . ?
C33 C28 N3 120.7(3) . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 C34 119.7(4) . . ?
C28 C29 C34 120.8(3) . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 C32 119.0(4) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 120.4(3) . . ?
C32 C33 C37 119.1(3) . . ?
C28 C33 C37 120.4(3) . . ?
C36 C34 C35 108.8(4) . . ?
C36 C34 C29 115.8(5) . . ?
C35 C34 C29 109.5(5) . . ?
C36 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
C29 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 108.1(4) . . ?
C38 C37 C33 113.6(4) . . ?
C39 C37 C33 112.1(3) . . ?
C38 C37 H37 107.6 . . ?
C39 C37 H37 107.6 . . ?
C33 C37 H37 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 C41 105.0(5) . . ?
O1 C40 H40A 110.7 . . ?
C41 C40 H40A 110.7 . . ?
O1 C40 H40B 110.7 . . ?
C41 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C42 C41 C40 108.3(5) . . ?
C42 C41 H41A 110.0 . . ?
C40 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 C43 106.5(5) . . ?
C41 C42 H42A 110.4 . . ?
C43 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
C43 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
O1 C43 C42 105.9(5) . . ?
O1 C43 H43A 110.6 . . ?
C42 C43 H43A 110.6 . . ?
O1 C43 H43B 110.6 . . ?
C42 C43 H43B 110.6 . . ?
H43A C43 H43B 108.7 . . ?
O2 C44 C45 105.0(7) . . ?
O2 C44 H44A 110.8 . . ?
C45 C44 H44A 110.8 . . ?
O2 C44 H44B 110.8 . . ?
C45 C44 H44B 110.8 . . ?
H44A C44 H44B 108.8 . . ?
C46 C45 C44 106.5(7) . . ?
C46 C45 H45A 110.4 . . ?
C44 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
C44 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 107.4(9) . . ?
C45 C46 H46A 110.2 . . ?
C47 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
C47 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
O2 C47 C46 107.8(7) . . ?
O2 C47 H47A 110.1 . . ?
C46 C47 H47A 110.1 . . ?
O2 C47 H47B 110.1 . . ?
C46 C47 H47B 110.1 . . ?
H47A C47 H47B 108.5 . . ?
C49 C48 C50 122.9(4) . 3_567 ?
C49 C48 K2 81.1(2) . 3_567 ?
C50 C48 K2 74.2(2) 3_567 3_567 ?
C49 C48 K2 74.0(2) . . ?
C50 C48 K2 82.3(2) 3_567 . ?
K2 C48 K2 128.03(13) 3_567 . ?
C49 C48 H48 118.6 . . ?
C50 C48 H48 118.6 3_567 . ?
K2 C48 H48 116.6 3_567 . ?
K2 C48 H48 115.4 . . ?
C48 C49 C50 122.9(4) . . ?
C48 C49 K2 80.8(2) . . ?
C50 C49 K2 76.8(2) . . ?
C48 C49 K2 74.3(2) . 3_567 ?
C50 C49 K2 79.7(2) . 3_567 ?
K2 C49 K2 128.06(13) . 3_567 ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
K2 C49 H49 113.9 . . ?
K2 C49 H49 118.0 3_567 . ?
C51 C50 C49 123.9(6) . . ?
C51 C50 C48 121.7(6) . 3_567 ?
C49 C50 C48 114.2(4) . 3_567 ?
C51 C50 K2 108.0(5) . . ?
C49 C50 K2 76.3(2) . . ?
C48 C50 K2 79.2(2) 3_567 . ?
C51 C50 K2 126.3(5) . 3_567 ?
C49 C50 K2 75.0(3) . 3_567 ?
C48 C50 K2 72.1(2) 3_567 3_567 ?
K2 C50 K2 125.64(15) . 3_567 ?
C50 C51 H51A 120.0 . . ?
C50 C51 H51B 120.0 . . ?
H51A C51 H51B 120.0 . . ?
C40 O1 C43 109.9(4) . . ?
C40 O1 K2 117.5(4) . . ?
C43 O1 K2 118.6(3) . . ?
C47 O2 C44 105.7(6) . . ?
C47 O2 K2 131.1(4) . . ?
C44 O2 K2 123.2(5) . . ?
N3 K1 N3 180.000(1) 3_577 . ?
N3 K1 C16 125.07(6) 3_577 . ?
N3 K1 C16 54.93(6) . . ?
N3 K1 C16 54.93(6) 3_577 3_577 ?
N3 K1 C16 125.07(6) . 3_577 ?
C16 K1 C16 180.000(1) . 3_577 ?
N3 K1 C17 69.78(7) 3_577 3_577 ?
N3 K1 C17 110.22(7) . 3_577 ?
C16 K1 C17 155.42(7) . 3_577 ?
C16 K1 C17 24.58(7) 3_577 3_577 ?
N3 K1 C17 110.22(7) 3_577 . ?
N3 K1 C17 69.78(7) . . ?
C16 K1 C17 24.58(7) . . ?
C16 K1 C17 155.42(7) 3_577 . ?
C17 K1 C17 180.000(1) 3_577 . ?
N3 K1 C21 66.98(7) 3_577 3_577 ?
N3 K1 C21 113.02(7) . 3_577 ?
C16 K1 C21 155.50(7) . 3_577 ?
C16 K1 C21 24.50(7) 3_577 3_577 ?
C17 K1 C21 43.41(7) 3_577 3_577 ?
C17 K1 C21 136.59(7) . 3_577 ?
N3 K1 C21 113.02(7) 3_577 . ?
N3 K1 C21 66.98(7) . . ?
C16 K1 C21 24.50(7) . . ?
C16 K1 C21 155.50(7) 3_577 . ?
C17 K1 C21 136.59(7) 3_577 . ?
C17 K1 C21 43.41(7) . . ?
C21 K1 C21 180.000(2) 3_577 . ?
N3 K1 C18 86.51(7) 3_577 . ?
N3 K1 C18 93.49(7) . . ?
C16 K1 C18 42.04(7) . . ?
C16 K1 C18 137.96(7) 3_577 . ?
C17 K1 C18 155.90(7) 3_577 . ?
C17 K1 C18 24.10(7) . . ?
C21 K1 C18 130.91(7) 3_577 . ?
C21 K1 C18 49.09(7) . . ?
N3 K1 C18 93.49(7) 3_577 3_577 ?
N3 K1 C18 86.51(7) . 3_577 ?
C16 K1 C18 137.96(7) . 3_577 ?
C16 K1 C18 42.04(7) 3_577 3_577 ?
C17 K1 C18 24.10(7) 3_577 3_577 ?
C17 K1 C18 155.90(7) . 3_577 ?
C21 K1 C18 49.09(7) 3_577 3_577 ?
C21 K1 C18 130.91(7) . 3_577 ?
C18 K1 C18 180.000(1) . 3_577 ?
N3 K1 C20 89.51(7) 3_577 . ?
N3 K1 C20 90.49(7) . . ?
C16 K1 C20 41.65(7) . . ?
C16 K1 C20 138.35(7) 3_577 . ?
C17 K1 C20 130.93(7) 3_577 . ?
C17 K1 C20 49.07(7) . . ?
C21 K1 C20 156.46(7) 3_577 . ?
C21 K1 C20 23.55(7) . . ?
C18 K1 C20 41.12(8) . . ?
C18 K1 C20 138.88(8) 3_577 . ?
N3 K1 C20 90.49(7) 3_577 3_577 ?
N3 K1 C20 89.51(7) . 3_577 ?
C16 K1 C20 138.35(7) . 3_577 ?
C16 K1 C20 41.65(7) 3_577 3_577 ?
C17 K1 C20 49.07(7) 3_577 3_577 ?
C17 K1 C20 130.93(7) . 3_577 ?
C21 K1 C20 23.54(7) 3_577 3_577 ?
C21 K1 C20 156.45(7) . 3_577 ?
C18 K1 C20 138.88(8) . 3_577 ?
C18 K1 C20 41.12(8) 3_577 3_577 ?
C20 K1 C20 180.000(1) . 3_577 ?
O2 K2 O1 77.12(12) . . ?
O2 K2 C1 114.69(11) . . ?
O1 K2 C1 123.62(9) . . ?
O2 K2 C49 116.42(13) . . ?
O1 K2 C49 127.01(11) . . ?
C1 K2 C49 97.97(9) . . ?
O2 K2 C50 90.07(13) . . ?
O1 K2 C50 118.92(11) . . ?
C1 K2 C50 116.05(10) . . ?
C49 K2 C50 26.87(11) . . ?
O2 K2 C48 82.29(12) . 3_567 ?
O1 K2 C48 92.36(11) . 3_567 ?
C1 K2 C48 142.05(10) . 3_567 ?
C49 K2 C48 45.46(10) . 3_567 ?
C50 K2 C48 26.59(11) . 3_567 ?
O2 K2 C48 133.71(12) . . ?
O1 K2 C48 107.88(11) . . ?
C1 K2 C48 100.65(9) . . ?
C49 K2 C48 25.17(11) . . ?
C50 K2 C48 46.25(12) . . ?
C48 K2 C48 51.97(13) 3_567 . ?
O2 K2 C49 96.97(12) . 3_567 ?
O1 K2 C49 76.54(10) . 3_567 ?
C1 K2 C49 144.81(9) . 3_567 ?
C49 K2 C49 51.94(13) . 3_567 ?
C50 K2 C49 45.71(12) . 3_567 ?
C48 K2 C49 24.60(11) 3_567 3_567 ?
C48 K2 C49 44.22(10) . 3_567 ?
O2 K2 C50 122.28(12) . 3_567 ?
O1 K2 C50 83.17(10) . 3_567 ?
C1 K2 C50 121.36(10) . 3_567 ?
C49 K2 C50 45.22(11) . 3_567 ?
C50 K2 C50 54.36(15) . 3_567 ?
C48 K2 C50 44.73(11) 3_567 3_567 ?
C48 K2 C50 25.59(11) . 3_567 ?
C49 K2 C50 25.34(10) 3_567 3_567 ?
C1 N1 C2 113.7(2) . . ?
C1 N1 C4 123.3(3) . . ?
C2 N1 C4 122.9(2) . . ?
C1 N2 C3 114.0(2) . . ?
C1 N2 C16 123.2(2) . . ?
C3 N2 C16 122.8(2) . . ?
C3 N3 C28 112.2(2) . . ?
C3 N3 K1 129.44(17) . . ?
C28 N3 K1 118.05(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N3 -179.7(3) . . . . ?
N1 C2 C3 N2 0.4(3) . . . . ?
C9 C4 C5 C6 -1.9(6) . . . . ?
N1 C4 C5 C6 -178.0(3) . . . . ?
C9 C4 C5 C10 177.5(4) . . . . ?
N1 C4 C5 C10 1.3(5) . . . . ?
C4 C5 C6 C7 2.3(7) . . . . ?
C10 C5 C6 C7 -177.1(4) . . . . ?
C5 C6 C7 C8 -2.5(8) . . . . ?
C6 C7 C8 C9 2.3(8) . . . . ?
C5 C4 C9 C8 1.7(6) . . . . ?
N1 C4 C9 C8 177.8(3) . . . . ?
C5 C4 C9 C13 179.1(4) . . . . ?
N1 C4 C9 C13 -4.8(5) . . . . ?
C7 C8 C9 C4 -1.8(7) . . . . ?
C7 C8 C9 C13 -179.3(4) . . . . ?
C6 C5 C10 C11 -61.6(5) . . . . ?
C4 C5 C10 C11 119.0(4) . . . . ?
C6 C5 C10 C12 63.2(5) . . . . ?
C4 C5 C10 C12 -116.1(4) . . . . ?
C4 C9 C13 C14 137.1(4) . . . . ?
C8 C9 C13 C14 -45.6(6) . . . . ?
C4 C9 C13 C15 -98.5(5) . . . . ?
C8 C9 C13 C15 78.9(5) . . . . ?
C21 C16 C17 C18 -1.7(4) . . . . ?
N2 C16 C17 C18 178.1(2) . . . . ?
K1 C16 C17 C18 -72.8(2) . . . . ?
C21 C16 C17 C22 178.4(3) . . . . ?
N2 C16 C17 C22 -1.8(4) . . . . ?
K1 C16 C17 C22 107.2(2) . . . . ?
C21 C16 C17 K1 71.1(2) . . . . ?
N2 C16 C17 K1 -109.0(2) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C22 C17 C18 C19 -179.9(3) . . . . ?
K1 C17 C18 C19 -70.1(3) . . . . ?
C16 C17 C18 K1 70.3(2) . . . . ?
C22 C17 C18 K1 -109.8(3) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
K1 C18 C19 C20 -65.7(3) . . . . ?
C17 C18 C19 K1 66.3(3) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
K1 C19 C20 C21 -64.1(3) . . . . ?
C18 C19 C20 K1 64.2(3) . . . . ?
C19 C20 C21 C16 -1.6(4) . . . . ?
K1 C20 C21 C16 -68.2(2) . . . . ?
C19 C20 C21 C25 179.7(3) . . . . ?
K1 C20 C21 C25 113.1(3) . . . . ?
C19 C20 C21 K1 66.6(3) . . . . ?
C17 C16 C21 C20 2.4(4) . . . . ?
N2 C16 C21 C20 -177.5(3) . . . . ?
K1 C16 C21 C20 72.4(3) . . . . ?
C17 C16 C21 C25 -178.9(3) . . . . ?
N2 C16 C21 C25 1.3(4) . . . . ?
K1 C16 C21 C25 -108.9(3) . . . . ?
C17 C16 C21 K1 -70.0(2) . . . . ?
N2 C16 C21 K1 110.2(2) . . . . ?
C18 C17 C22 C24 -74.0(4) . . . . ?
C16 C17 C22 C24 105.9(4) . . . . ?
K1 C17 C22 C24 -166.8(3) . . . . ?
C18 C17 C22 C23 51.2(4) . . . . ?
C16 C17 C22 C23 -128.9(4) . . . . ?
K1 C17 C22 C23 -41.6(3) . . . . ?
C20 C21 C25 C27 -43.2(5) . . . . ?
C16 C21 C25 C27 138.1(4) . . . . ?
K1 C21 C25 C27 52.1(4) . . . . ?
C20 C21 C25 C26 81.7(4) . . . . ?
C16 C21 C25 C26 -97.0(4) . . . . ?
K1 C21 C25 C26 177.0(3) . . . . ?
C33 C28 C29 C30 0.5(6) . . . . ?
N3 C28 C29 C30 -175.8(4) . . . . ?
C33 C28 C29 C34 178.8(4) . . . . ?
N3 C28 C29 C34 2.5(6) . . . . ?
C28 C29 C30 C31 -0.9(8) . . . . ?
C34 C29 C30 C31 -179.2(5) . . . . ?
C29 C30 C31 C32 1.6(8) . . . . ?
C30 C31 C32 C33 -1.9(7) . . . . ?
C31 C32 C33 C28 1.6(6) . . . . ?
C31 C32 C33 C37 -176.9(4) . . . . ?
C29 C28 C33 C32 -0.9(5) . . . . ?
N3 C28 C33 C32 175.5(3) . . . . ?
C29 C28 C33 C37 177.6(4) . . . . ?
N3 C28 C33 C37 -6.1(5) . . . . ?
C30 C29 C34 C36 28.0(7) . . . . ?
C28 C29 C34 C36 -150.3(4) . . . . ?
C30 C29 C34 C35 -95.3(6) . . . . ?
C28 C29 C34 C35 86.3(5) . . . . ?
C32 C33 C37 C38 -61.5(5) . . . . ?
C28 C33 C37 C38 120.1(4) . . . . ?
C32 C33 C37 C39 61.5(5) . . . . ?
C28 C33 C37 C39 -117.0(4) . . . . ?
O1 C40 C41 C42 -20.8(9) . . . . ?
C40 C41 C42 C43 21.0(9) . . . . ?
C41 C42 C43 O1 -13.4(9) . . . . ?
O2 C44 C45 C46 10.9(11) . . . . ?
C44 C45 C46 C47 6.4(12) . . . . ?
C45 C46 C47 O2 -21.9(11) . . . . ?
C50 C48 C49 C50 1.7(7) 3_567 . . . ?
K2 C48 C49 C50 66.2(4) 3_567 . . . ?
K2 C48 C49 C50 -67.7(4) . . . . ?
C50 C48 C49 K2 69.4(4) 3_567 . . . ?
K2 C48 C49 K2 133.94(9) 3_567 . . . ?
C50 C48 C49 K2 -64.5(4) 3_567 . . 3_567 ?
K2 C48 C49 K2 -133.94(9) . . . 3_567 ?
C48 C49 C50 C51 172.5(6) . . . . ?
K2 C49 C50 C51 102.7(6) . . . . ?
K2 C49 C50 C51 -124.0(6) 3_567 . . . ?
C48 C49 C50 C48 -1.6(7) . . . 3_567 ?
K2 C49 C50 C48 -71.3(3) . . . 3_567 ?
K2 C49 C50 C48 62.0(3) 3_567 . . 3_567 ?
C48 C49 C50 K2 69.8(4) . . . . ?
K2 C49 C50 K2 133.33(11) 3_567 . . . ?
C48 C49 C50 K2 -63.6(4) . . . 3_567 ?
K2 C49 C50 K2 -133.33(11) . . . 3_567 ?
C41 C40 O1 C43 11.9(8) . . . . ?
C41 C40 O1 K2 -127.8(5) . . . . ?
C42 C43 O1 C40 0.3(8) . . . . ?
C42 C43 O1 K2 139.5(5) . . . . ?
C46 C47 O2 C44 28.8(8) . . . . ?
C46 C47 O2 K2 -154.6(5) . . . . ?
C45 C44 O2 C47 -23.9(8) . . . . ?
C45 C44 O2 K2 159.1(5) . . . . ?
C17 C16 K1 N3 58.70(18) . . . 3_577 ?
C21 C16 K1 N3 -67.15(18) . . . 3_577 ?
N2 C16 K1 N3 176.06(15) . . . 3_577 ?
C17 C16 K1 N3 -121.30(18) . . . . ?
C21 C16 K1 N3 112.85(18) . . . . ?
N2 C16 K1 N3 -3.94(15) . . . . ?
C17 C16 K1 C17 180.000(2) . . . 3_577 ?
C21 C16 K1 C17 54.2(2) . . . 3_577 ?
N2 C16 K1 C17 -62.6(2) . . . 3_577 ?
C21 C16 K1 C17 -125.8(2) . . . . ?
N2 C16 K1 C17 117.4(2) . . . . ?
C17 C16 K1 C21 -54.2(2) . . . 3_577 ?
C21 C16 K1 C21 180.000(3) . . . 3_577 ?
N2 C16 K1 C21 63.2(3) . . . 3_577 ?
C17 C16 K1 C21 125.8(2) . . . . ?
N2 C16 K1 C21 -116.8(3) . . . . ?
C17 C16 K1 C18 31.53(16) . . . . ?
C21 C16 K1 C18 -94.31(18) . . . . ?
N2 C16 K1 C18 148.9(2) . . . . ?
C17 C16 K1 C18 -148.47(16) . . . 3_577 ?
C21 C16 K1 C18 85.69(18) . . . 3_577 ?
N2 C16 K1 C18 -31.1(2) . . . 3_577 ?
C17 C16 K1 C20 95.06(18) . . . . ?
C21 C16 K1 C20 -30.78(16) . . . . ?
N2 C16 K1 C20 -147.6(2) . . . . ?
C17 C16 K1 C20 -84.94(18) . . . 3_577 ?
C21 C16 K1 C20 149.22(16) . . . 3_577 ?
N2 C16 K1 C20 32.4(2) . . . 3_577 ?
C18 C17 K1 N3 -10.86(19) . . . 3_577 ?
C16 C17 K1 N3 -131.82(15) . . . 3_577 ?
C22 C17 K1 N3 109.43(18) . . . 3_577 ?
C18 C17 K1 N3 169.14(19) . . . . ?
C16 C17 K1 N3 48.18(15) . . . . ?
C22 C17 K1 N3 -70.57(18) . . . . ?
C18 C17 K1 C16 121.0(3) . . . . ?
C22 C17 K1 C16 -118.7(3) . . . . ?
C18 C17 K1 C16 -59.0(3) . . . 3_577 ?
C16 C17 K1 C16 180.000(2) . . . 3_577 ?
C22 C17 K1 C16 61.3(3) . . . 3_577 ?
C18 C17 K1 C21 -88.3(2) . . . 3_577 ?
C16 C17 K1 C21 150.71(14) . . . 3_577 ?
C22 C17 K1 C21 32.0(2) . . . 3_577 ?
C18 C17 K1 C21 91.7(2) . . . . ?
C16 C17 K1 C21 -29.29(15) . . . . ?
C22 C17 K1 C21 -148.0(2) . . . . ?
C16 C17 K1 C18 -121.0(3) . . . . ?
C22 C17 K1 C18 120.3(3) . . . . ?
C18 C17 K1 C18 180.000(2) . . . 3_577 ?
C16 C17 K1 C18 59.0(3) . . . 3_577 ?
C22 C17 K1 C18 -59.7(3) . . . 3_577 ?
C18 C17 K1 C20 59.78(18) . . . . ?
C16 C17 K1 C20 -61.18(16) . . . . ?
C22 C17 K1 C20 -179.9(2) . . . . ?
C18 C17 K1 C20 -120.22(18) . . . 3_577 ?
C16 C17 K1 C20 118.82(16) . . . 3_577 ?
C22 C17 K1 C20 0.1(2) . . . 3_577 ?
C20 C21 K1 N3 3.3(2) . . . 3_577 ?
C16 C21 K1 N3 124.97(15) . . . 3_577 ?
C25 C21 K1 N3 -117.35(19) . . . 3_577 ?
C20 C21 K1 N3 -176.7(2) . . . . ?
C16 C21 K1 N3 -55.03(15) . . . . ?
C25 C21 K1 N3 62.65(19) . . . . ?
C20 C21 K1 C16 -121.6(3) . . . . ?
C25 C21 K1 C16 117.7(3) . . . . ?
C20 C21 K1 C16 58.4(3) . . . 3_577 ?
C16 C21 K1 C16 180.000(1) . . . 3_577 ?
C25 C21 K1 C16 -62.3(3) . . . 3_577 ?
C20 C21 K1 C17 87.7(2) . . . 3_577 ?
C16 C21 K1 C17 -150.61(15) . . . 3_577 ?
C25 C21 K1 C17 -32.9(2) . . . 3_577 ?
C20 C21 K1 C17 -92.3(2) . . . . ?
C16 C21 K1 C17 29.39(15) . . . . ?
C25 C21 K1 C17 147.1(2) . . . . ?
C20 C21 K1 C18 -59.57(19) . . . . ?
C16 C21 K1 C18 62.08(16) . . . . ?
C25 C21 K1 C18 179.8(2) . . . . ?
C20 C21 K1 C18 120.43(19) . . . 3_577 ?
C16 C21 K1 C18 -117.92(16) . . . 3_577 ?
C25 C21 K1 C18 -0.2(2) . . . 3_577 ?
C16 C21 K1 C20 121.6(3) . . . . ?
C25 C21 K1 C20 -120.7(3) . . . . ?
C20 C21 K1 C20 180.000(4) . . . 3_577 ?
C16 C21 K1 C20 -58.4(3) . . . 3_577 ?
C25 C21 K1 C20 59.3(3) . . . 3_577 ?
C19 C18 K1 N3 -64.39(19) . . . 3_577 ?
C17 C18 K1 N3 169.79(18) . . . 3_577 ?
C19 C18 K1 N3 115.61(19) . . . . ?
C17 C18 K1 N3 -10.21(18) . . . . ?
C19 C18 K1 C16 93.6(2) . . . . ?
C17 C18 K1 C16 -32.19(16) . . . . ?
C19 C18 K1 C16 -86.4(2) . . . 3_577 ?
C17 C18 K1 C16 147.81(16) . . . 3_577 ?
C19 C18 K1 C17 -54.2(3) . . . 3_577 ?
C17 C18 K1 C17 180.000(2) . . . 3_577 ?
C19 C18 K1 C17 125.8(3) . . . . ?
C19 C18 K1 C21 -119.55(18) . . . 3_577 ?
C17 C18 K1 C21 114.63(17) . . . 3_577 ?
C19 C18 K1 C21 60.45(18) . . . . ?
C17 C18 K1 C21 -65.37(17) . . . . ?
C19 C18 K1 C20 28.87(17) . . . . ?
C17 C18 K1 C20 -97.0(2) . . . . ?
C19 C18 K1 C20 -151.13(17) . . . 3_577 ?
C17 C18 K1 C20 83.0(2) . . . 3_577 ?
C19 C20 K1 N3 56.25(19) . . . 3_577 ?
C21 C20 K1 N3 -176.94(19) . . . 3_577 ?
C19 C20 K1 N3 -123.75(19) . . . . ?
C21 C20 K1 N3 3.06(19) . . . . ?
C19 C20 K1 C16 -94.7(2) . . . . ?
C21 C20 K1 C16 32.09(16) . . . . ?
C19 C20 K1 C16 85.3(2) . . . 3_577 ?
C21 C20 K1 C16 -147.91(16) . . . 3_577 ?
C19 C20 K1 C17 118.54(18) . . . 3_577 ?
C21 C20 K1 C17 -114.64(18) . . . 3_577 ?
C19 C20 K1 C17 -61.46(18) . . . . ?
C21 C20 K1 C17 65.36(18) . . . . ?
C19 C20 K1 C21 53.2(3) . . . 3_577 ?
C21 C20 K1 C21 180.000(4) . . . 3_577 ?
C19 C20 K1 C21 -126.8(3) . . . . ?
C19 C20 K1 C18 -29.01(17) . . . . ?
C21 C20 K1 C18 97.8(2) . . . . ?
C19 C20 K1 C18 150.99(17) . . . 3_577 ?
C21 C20 K1 C18 -82.2(2) . . . 3_577 ?
C47 O2 K2 O1 -117.0(5) . . . . ?
C44 O2 K2 O1 59.1(5) . . . . ?
C47 O2 K2 C1 121.7(5) . . . . ?
C44 O2 K2 C1 -62.2(5) . . . . ?
C47 O2 K2 C49 8.1(6) . . . . ?
C44 O2 K2 C49 -175.7(5) . . . . ?
C47 O2 K2 C50 2.7(5) . . . . ?
C44 O2 K2 C50 178.8(5) . . . . ?
C47 O2 K2 C48 -22.8(5) . . . 3_567 ?
C44 O2 K2 C48 153.3(5) . . . 3_567 ?
C47 O2 K2 C48 -14.5(6) . . . . ?
C44 O2 K2 C48 161.7(5) . . . . ?
C47 O2 K2 C49 -42.6(5) . . . 3_567 ?
C44 O2 K2 C49 133.5(5) . . . 3_567 ?
C47 O2 K2 C50 -43.8(6) . . . 3_567 ?
C44 O2 K2 C50 132.4(5) . . . 3_567 ?
C40 O1 K2 O2 -175.6(4) . . . . ?
C43 O1 K2 O2 48.3(4) . . . . ?
C40 O1 K2 C1 -64.3(4) . . . . ?
C43 O1 K2 C1 159.6(4) . . . . ?
C40 O1 K2 C49 70.9(4) . . . . ?
C43 O1 K2 C49 -65.2(4) . . . . ?
C40 O1 K2 C50 101.6(4) . . . . ?
C43 O1 K2 C50 -34.5(4) . . . . ?
C40 O1 K2 C48 102.9(4) . . . 3_567 ?
C43 O1 K2 C48 -33.2(4) . . . 3_567 ?
C40 O1 K2 C48 52.3(4) . . . . ?
C43 O1 K2 C48 -83.8(4) . . . . ?
C40 O1 K2 C49 83.9(4) . . . 3_567 ?
C43 O1 K2 C49 -52.2(4) . . . 3_567 ?
C40 O1 K2 C50 59.0(4) . . . 3_567 ?
C43 O1 K2 C50 -77.1(4) . . . 3_567 ?
N1 C1 K2 O2 34.4(3) . . . . ?
N2 C1 K2 O2 -154.2(2) . . . . ?
N1 C1 K2 O1 -56.2(3) . . . . ?
N2 C1 K2 O1 115.2(2) . . . . ?
N1 C1 K2 C49 158.4(2) . . . . ?
N2 C1 K2 C49 -30.2(3) . . . . ?
N1 C1 K2 C50 137.5(2) . . . . ?
N2 C1 K2 C50 -51.1(3) . . . . ?
N1 C1 K2 C48 144.9(2) . . . 3_567 ?
N2 C1 K2 C48 -43.7(3) . . . 3_567 ?
N1 C1 K2 C48 -176.2(2) . . . . ?
N2 C1 K2 C48 -4.8(3) . . . . ?
N1 C1 K2 C49 -173.4(2) . . . 3_567 ?
N2 C1 K2 C49 -2.1(3) . . . 3_567 ?
N1 C1 K2 C50 -160.0(2) . . . 3_567 ?
N2 C1 K2 C50 11.4(3) . . . 3_567 ?
C48 C49 K2 O2 -139.2(2) . . . . ?
C50 C49 K2 O2 -12.1(3) . . . . ?
K2 C49 K2 O2 -77.5(2) 3_567 . . . ?
C48 C49 K2 O1 -45.6(3) . . . . ?
C50 C49 K2 O1 81.5(3) . . . . ?
K2 C49 K2 O1 16.1(2) 3_567 . . . ?
C48 C49 K2 C1 98.1(2) . . . . ?
C50 C49 K2 C1 -134.8(3) . . . . ?
K2 C49 K2 C1 159.82(17) 3_567 . . . ?
C48 C49 K2 C50 -127.1(4) . . . . ?
K2 C49 K2 C50 -65.4(2) 3_567 . . . ?
C48 C49 K2 C48 -93.5(3) . . . 3_567 ?
C50 C49 K2 C48 33.5(2) . . . 3_567 ?
K2 C49 K2 C48 -31.83(15) 3_567 . . 3_567 ?
C50 C49 K2 C48 127.1(4) . . . . ?
K2 C49 K2 C48 61.7(2) 3_567 . . . ?
C48 C49 K2 C49 -61.7(2) . . . 3_567 ?
C50 C49 K2 C49 65.4(2) . . . 3_567 ?
K2 C49 K2 C49 0.000(1) 3_567 . . 3_567 ?
C48 C49 K2 C50 -28.9(2) . . . 3_567 ?
C50 C49 K2 C50 98.2(3) . . . 3_567 ?
K2 C49 K2 C50 32.84(15) 3_567 . . 3_567 ?
C51 C50 K2 O2 47.6(5) . . . . ?
C49 C50 K2 O2 169.2(3) . . . . ?
C48 C50 K2 O2 -72.4(3) 3_567 . . . ?
K2 C50 K2 O2 -131.01(17) 3_567 . . . ?
C51 C50 K2 O1 122.9(5) . . . . ?
C49 C50 K2 O1 -115.5(3) . . . . ?
C48 C50 K2 O1 2.9(3) 3_567 . . . ?
K2 C50 K2 O1 -55.7(2) 3_567 . . . ?
C51 C50 K2 C1 -70.2(5) . . . . ?
C49 C50 K2 C1 51.4(3) . . . . ?
C48 C50 K2 C1 169.8(2) 3_567 . . . ?
K2 C50 K2 C1 111.24(16) 3_567 . . . ?
C51 C50 K2 C49 -121.6(6) . . . . ?
C48 C50 K2 C49 118.4(4) 3_567 . . . ?
K2 C50 K2 C49 59.8(3) 3_567 . . . ?
C51 C50 K2 C48 120.0(6) . . . 3_567 ?
C49 C50 K2 C48 -118.4(4) . . . 3_567 ?
K2 C50 K2 C48 -58.6(3) 3_567 . . 3_567 ?
C51 C50 K2 C48 -149.6(5) . . . . ?
C49 C50 K2 C48 -28.0(2) . . . . ?
C48 C50 K2 C48 90.4(3) 3_567 . . . ?
K2 C50 K2 C48 31.80(14) 3_567 . . . ?
C51 C50 K2 C49 147.3(5) . . . 3_567 ?
C49 C50 K2 C49 -91.1(3) . . . 3_567 ?
C48 C50 K2 C49 27.3(2) 3_567 . . 3_567 ?
K2 C50 K2 C49 -31.32(14) 3_567 . . 3_567 ?
C51 C50 K2 C50 178.6(6) . . . 3_567 ?
C49 C50 K2 C50 -59.8(3) . . . 3_567 ?
C48 C50 K2 C50 58.6(3) 3_567 . . 3_567 ?
K2 C50 K2 C50 0.0 3_567 . . 3_567 ?
C49 C48 K2 O2 54.1(3) . . . . ?
C50 C48 K2 O2 -73.4(3) 3_567 . . . ?
K2 C48 K2 O2 -10.5(3) 3_567 . . . ?
C49 C48 K2 O1 143.2(2) . . . . ?
C50 C48 K2 O1 15.7(3) 3_567 . . . ?
K2 C48 K2 O1 78.6(2) 3_567 . . . ?
C49 C48 K2 C1 -86.1(2) . . . . ?
C50 C48 K2 C1 146.4(2) 3_567 . . . ?
K2 C48 K2 C1 -150.64(17) 3_567 . . . ?
C50 C48 K2 C49 -127.5(4) 3_567 . . . ?
K2 C48 K2 C49 -64.6(2) 3_567 . . . ?
C49 C48 K2 C50 29.9(2) . . . . ?
C50 C48 K2 C50 -97.5(3) 3_567 . . . ?
K2 C48 K2 C50 -34.63(16) 3_567 . . . ?
C49 C48 K2 C48 64.6(2) . . . 3_567 ?
C50 C48 K2 C48 -62.9(2) 3_567 . . 3_567 ?
K2 C48 K2 C48 0.0 3_567 . . 3_567 ?
C49 C48 K2 C49 96.2(3) . . . 3_567 ?
C50 C48 K2 C49 -31.3(2) 3_567 . . 3_567 ?
K2 C48 K2 C49 31.64(15) 3_567 . . 3_567 ?
C49 C48 K2 C50 127.5(4) . . . 3_567 ?
K2 C48 K2 C50 62.9(2) 3_567 . . 3_567 ?
N2 C1 N1 C2 0.0(3) . . . . ?
K2 C1 N1 C2 173.47(18) . . . . ?
N2 C1 N1 C4 176.7(2) . . . . ?
K2 C1 N1 C4 -9.8(4) . . . . ?
C3 C2 N1 C1 -0.2(3) . . . . ?
C3 C2 N1 C4 -177.0(3) . . . . ?
C9 C4 N1 C1 99.9(4) . . . . ?
C5 C4 N1 C1 -83.8(4) . . . . ?
C9 C4 N1 C2 -83.7(4) . . . . ?
C5 C4 N1 C2 92.6(4) . . . . ?
N1 C1 N2 C3 0.3(3) . . . . ?
K2 C1 N2 C3 -172.55(18) . . . . ?
N1 C1 N2 C16 -177.9(2) . . . . ?
K2 C1 N2 C16 9.2(4) . . . . ?
N3 C3 N2 C1 179.6(2) . . . . ?
C2 C3 N2 C1 -0.5(3) . . . . ?
N3 C3 N2 C16 -2.2(4) . . . . ?
C2 C3 N2 C16 177.8(2) . . . . ?
C17 C16 N2 C1 -87.9(3) . . . . ?
C21 C16 N2 C1 91.9(3) . . . . ?
K1 C16 N2 C1 -176.96(19) . . . . ?
C17 C16 N2 C3 94.0(3) . . . . ?
C21 C16 N2 C3 -86.2(3) . . . . ?
K1 C16 N2 C3 5.0(3) . . . . ?
C2 C3 N3 C28 3.3(5) . . . . ?
N2 C3 N3 C28 -176.8(2) . . . . ?
C2 C3 N3 K1 177.1(2) . . . . ?
N2 C3 N3 K1 -3.0(4) . . . . ?
C29 C28 N3 C3 -99.7(4) . . . . ?
C33 C28 N3 C3 84.0(3) . . . . ?
C29 C28 N3 K1 85.7(3) . . . . ?
C33 C28 N3 K1 -90.5(3) . . . . ?
C16 K1 N3 C3 3.7(2) . . . . ?
C16 K1 N3 C3 -176.3(2) 3_577 . . . ?
C17 K1 N3 C3 161.5(2) 3_577 . . . ?
C17 K1 N3 C3 -18.5(2) . . . . ?
C21 K1 N3 C3 -151.7(2) 3_577 . . . ?
C21 K1 N3 C3 28.3(2) . . . . ?
C18 K1 N3 C3 -14.1(2) . . . . ?
C18 K1 N3 C3 165.9(2) 3_577 . . . ?
C20 K1 N3 C3 27.0(2) . . . . ?
C20 K1 N3 C3 -153.0(2) 3_577 . . . ?
C16 K1 N3 C28 177.2(2) . . . . ?
C16 K1 N3 C28 -2.8(2) 3_577 . . . ?
C17 K1 N3 C28 -25.0(2) 3_577 . . . ?
C17 K1 N3 C28 155.0(2) . . . . ?
C21 K1 N3 C28 21.8(2) 3_577 . . . ?
C21 K1 N3 C28 -158.2(2) . . . . ?
C18 K1 N3 C28 159.4(2) . . . . ?
C18 K1 N3 C28 -20.6(2) 3_577 . . . ?
C20 K1 N3 C28 -159.5(2) . . . . ?
C20 K1 N3 C28 20.5(2) 3_577 . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        66.63
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.055

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.332 0.102 0.300 184.3 26.1
2 0.332 0.398 0.800 184.4 26.2
3 0.667 0.602 0.199 184.4 27.5
4 0.667 0.898 0.699 184.4 27.7
_platon_squeeze_details          
;
 The residual electron density was assigned to a molecule of the
 pentane solvent [108/4 = 27 e per asymmetric unit; one molecule of
 C5H12 would give 42e].
;

#== END
_database_code_depnum_ccdc_archive 'CCDC 965585'
