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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data___PY2TACN

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C16 H20 N5 '
_chemical_formula_moiety         'C16 H20 N5 '
_chemical_formula_weight         282.37
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   6.906(4)
_cell_length_b                   7.641(4)
_cell_length_c                   26.901(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 89.517(10)
_cell_angle_gamma                90.0000
_cell_volume                     1419.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4200
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.6
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604.00
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.991

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293.1
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            10842
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_theta_max         27.55
_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       30

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3140
_reflns_number_gt                2065
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1669
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         3140
_refine_ls_number_parameters     191
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1032P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
N(1) N 0.6574(2) 0.21953(19) 0.08183(5) 0.0207(3) Uani 1.00 1 d . . .
N(2) N 0.8911(2) 0.13814(19) 0.18472(5) 0.0208(3) Uani 1.00 1 d . . .
N(3) N 0.8797(2) 0.4875(2) 0.14094(6) 0.0261(4) Uani 1.00 1 d . . .
N(4) N 0.7910(2) 0.0382(2) -0.06321(6) 0.0271(4) Uani 1.00 1 d . . .
N(5) N 0.5950(2) 0.1832(2) 0.32308(6) 0.0252(4) Uani 1.00 1 d . . .
C(1) C 0.6270(2) 0.0935(2) 0.12194(6) 0.0217(4) Uani 1.00 1 d . . .
C(2) C 0.8116(2) 0.0248(2) 0.14630(7) 0.0201(4) Uani 1.00 1 d . . .
C(3) C 1.0673(2) 0.2348(2) 0.17186(7) 0.0239(4) Uani 1.00 1 d . . .
C(4) C 1.0385(2) 0.3654(2) 0.12998(7) 0.0256(4) Uani 1.00 1 d . . .
C(5) C 0.7629(3) 0.5328(2) 0.09766(7) 0.0277(4) Uani 1.00 1 d . . .
C(6) C 0.5998(3) 0.4020(2) 0.08967(7) 0.0268(4) Uani 1.00 1 d . . .
C(7) C 0.7051(2) 0.1612(2) 0.03503(6) 0.0204(4) Uani 1.00 1 d . . .
C(8) C 0.7268(3) 0.2747(2) -0.00617(7) 0.0248(4) Uani 1.00 1 d . . .
C(9) C 0.7655(3) 0.2073(2) -0.05256(7) 0.0261(4) Uani 1.00 1 d . . .
C(10) C 0.7752(2) -0.0695(2) -0.02349(7) 0.0247(4) Uani 1.00 1 d . . .
C(11) C 0.7360(2) -0.0170(2) 0.02435(7) 0.0218(4) Uani 1.00 1 d . . .
C(12) C 0.7967(2) 0.1562(2) 0.22911(6) 0.0199(4) Uani 1.00 1 d . . .
C(13) C 0.6288(2) 0.0562(2) 0.24100(7) 0.0217(4) Uani 1.00 1 d . . .
C(14) C 0.5380(3) 0.0753(2) 0.28652(7) 0.0241(4) Uani 1.00 1 d . . .
C(15) C 0.7538(3) 0.2778(2) 0.31188(7) 0.0241(4) Uani 1.00 1 d . . .
C(16) C 0.8555(2) 0.2713(2) 0.26763(7) 0.0225(4) Uani 1.00 1 d . . .
H(1) H 0.7149 0.3950 -0.0019 0.030 Uiso 1.00 1 c R . .
H(2) H 0.7748 0.2863 -0.0788 0.031 Uiso 1.00 1 c R . .
H(3) H 0.7922 -0.1887 -0.0290 0.030 Uiso 1.00 1 c R . .
H(4) H 0.7300 -0.0994 0.0498 0.026 Uiso 1.00 1 c R . .
H(5) H 0.5801 -0.0226 0.2179 0.026 Uiso 1.00 1 c R . .
H(6) H 0.4280 0.0080 0.2924 0.029 Uiso 1.00 1 c R . .
H(7) H 0.7988 0.3541 0.3361 0.029 Uiso 1.00 1 c R . .
H(8) H 0.9632 0.3427 0.2630 0.027 Uiso 1.00 1 c R . .
H(9) H 0.5555 -0.0053 0.1089 0.026 Uiso 1.00 1 c R . .
H(10) H 0.5470 0.1479 0.1474 0.026 Uiso 1.00 1 c R . .
H(11) H 0.7841 -0.0888 0.1608 0.024 Uiso 1.00 1 c R . .
H(12) H 0.9094 0.0080 0.1206 0.024 Uiso 1.00 1 c R . .
H(13) H 1.1674 0.1523 0.1621 0.029 Uiso 1.00 1 c R . .
H(14) H 1.1120 0.2968 0.2011 0.029 Uiso 1.00 1 c R . .
H(15) H 1.1572 0.4309 0.1248 0.031 Uiso 1.00 1 c R . .
H(16) H 1.0105 0.3026 0.0995 0.031 Uiso 1.00 1 c R . .
H(17) H 0.8453 0.5357 0.0683 0.033 Uiso 1.00 1 c R . .
H(18) H 0.7083 0.6486 0.1023 0.033 Uiso 1.00 1 c R . .
H(19) H 0.5139 0.4066 0.1184 0.032 Uiso 1.00 1 c R . .
H(20) H 0.5259 0.4397 0.0611 0.032 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR2004
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    'Mercury 3.3'

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N(1) C(1) 1.460(2) yes . .
N(1) C(6) 1.465(2) yes . .
N(1) C(7) 1.373(2) yes . .
N(2) C(2) 1.459(2) yes . .
N(2) C(3) 1.463(2) yes . .
N(2) C(12) 1.363(2) yes . .
N(3) C(4) 1.468(2) yes . .
N(3) C(5) 1.463(2) yes . .
N(4) C(9) 1.335(2) yes . .
N(4) C(10) 1.352(2) yes . .
N(5) C(14) 1.345(2) yes . .
N(5) C(15) 1.346(2) yes . .
C(1) C(2) 1.531(2) yes . .
C(3) C(4) 1.519(2) yes . .
C(5) C(6) 1.522(2) yes . .
C(7) C(8) 1.414(2) yes . .
C(7) C(11) 1.407(2) yes . .
C(8) C(9) 1.374(2) yes . .
C(10) C(11) 1.373(2) yes . .
C(12) C(13) 1.423(2) yes . .
C(12) C(16) 1.421(2) yes . .
C(13) C(14) 1.379(2) yes . .
C(15) C(16) 1.378(2) yes . .
C(1) H(9) 0.970 no . .
C(1) H(10) 0.970 no . .
C(2) H(11) 0.970 no . .
C(2) H(12) 0.970 no . .
C(3) H(13) 0.970 no . .
C(3) H(14) 0.970 no . .
C(4) H(15) 0.970 no . .
C(4) H(16) 0.970 no . .
C(5) H(17) 0.970 no . .
C(5) H(18) 0.970 no . .
C(6) H(19) 0.970 no . .
C(6) H(20) 0.970 no . .
C(8) H(1) 0.930 no . .
C(9) H(2) 0.930 no . .
C(10) H(3) 0.930 no . .
C(11) H(4) 0.930 no . .
C(13) H(5) 0.930 no . .
C(14) H(6) 0.930 no . .
C(15) H(7) 0.930 no . .
C(16) H(8) 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(1) N(1) C(6) 118.97(13) yes . . .
C(1) N(1) C(7) 119.68(14) yes . . .
C(6) N(1) C(7) 120.26(14) yes . . .
C(2) N(2) C(3) 116.71(14) yes . . .
C(2) N(2) C(12) 120.05(15) yes . . .
C(3) N(2) C(12) 123.17(14) yes . . .
C(4) N(3) C(5) 113.97(15) yes . . .
C(9) N(4) C(10) 114.19(16) yes . . .
C(14) N(5) C(15) 114.12(16) yes . . .
N(1) C(1) C(2) 115.32(15) yes . . .
N(2) C(2) C(1) 114.78(14) yes . . .
N(2) C(3) C(4) 113.14(15) yes . . .
N(3) C(4) C(3) 111.77(15) yes . . .
N(3) C(5) C(6) 111.77(15) yes . . .
N(1) C(6) C(5) 116.40(16) yes . . .
N(1) C(7) C(8) 122.85(16) yes . . .
N(1) C(7) C(11) 122.43(15) yes . . .
C(8) C(7) C(11) 114.73(15) yes . . .
C(7) C(8) C(9) 120.03(17) yes . . .
N(4) C(9) C(8) 125.59(17) yes . . .
N(4) C(10) C(11) 125.25(18) yes . . .
C(7) C(11) C(10) 120.15(16) yes . . .
N(2) C(12) C(13) 121.71(15) yes . . .
N(2) C(12) C(16) 124.34(16) yes . . .
C(13) C(12) C(16) 113.95(15) yes . . .
C(12) C(13) C(14) 120.43(16) yes . . .
N(5) C(14) C(13) 125.49(18) yes . . .
N(5) C(15) C(16) 125.64(17) yes . . .
C(12) C(16) C(15) 120.36(17) yes . . .
N(1) C(1) H(9) 108.4 no . . .
N(1) C(1) H(10) 108.4 no . . .
C(2) C(1) H(9) 108.5 no . . .
C(2) C(1) H(10) 108.4 no . . .
H(9) C(1) H(10) 107.5 no . . .
N(2) C(2) H(11) 108.6 no . . .
N(2) C(2) H(12) 108.6 no . . .
C(1) C(2) H(11) 108.6 no . . .
C(1) C(2) H(12) 108.6 no . . .
H(11) C(2) H(12) 107.5 no . . .
N(2) C(3) H(13) 109.0 no . . .
N(2) C(3) H(14) 108.9 no . . .
C(4) C(3) H(13) 108.9 no . . .
C(4) C(3) H(14) 109.0 no . . .
H(13) C(3) H(14) 107.8 no . . .
N(3) C(4) H(15) 109.3 no . . .
N(3) C(4) H(16) 109.3 no . . .
C(3) C(4) H(15) 109.3 no . . .
C(3) C(4) H(16) 109.3 no . . .
H(15) C(4) H(16) 107.9 no . . .
N(3) C(5) H(17) 109.3 no . . .
N(3) C(5) H(18) 109.3 no . . .
C(6) C(5) H(17) 109.3 no . . .
C(6) C(5) H(18) 109.3 no . . .
H(17) C(5) H(18) 107.9 no . . .
N(1) C(6) H(19) 108.2 no . . .
N(1) C(6) H(20) 108.2 no . . .
C(5) C(6) H(19) 108.2 no . . .
C(5) C(6) H(20) 108.2 no . . .
H(19) C(6) H(20) 107.3 no . . .
C(7) C(8) H(1) 120.0 no . . .
C(9) C(8) H(1) 120.0 no . . .
N(4) C(9) H(2) 117.2 no . . .
C(8) C(9) H(2) 117.2 no . . .
N(4) C(10) H(3) 117.4 no . . .
C(11) C(10) H(3) 117.4 no . . .
C(7) C(11) H(4) 119.9 no . . .
C(10) C(11) H(4) 119.9 no . . .
C(12) C(13) H(5) 119.8 no . . .
C(14) C(13) H(5) 119.8 no . . .
N(5) C(14) H(6) 117.3 no . . .
C(13) C(14) H(6) 117.3 no . . .
N(5) C(15) H(7) 117.2 no . . .
C(16) C(15) H(7) 117.2 no . . .
C(12) C(16) H(8) 119.8 no . . .
C(15) C(16) H(8) 119.8 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(1) N(1) C(6) C(5) 105.91(19) ? . . . .
C(6) N(1) C(1) C(2) -111.02(18) ? . . . .
C(1) N(1) C(7) C(8) 176.65(17) ? . . . .
C(1) N(1) C(7) C(11) -3.3(2) ? . . . .
C(7) N(1) C(1) C(2) 80.8(2) ? . . . .
C(6) N(1) C(7) C(8) 8.7(2) ? . . . .
C(6) N(1) C(7) C(11) -171.29(17) ? . . . .
C(7) N(1) C(6) C(5) -86.0(2) ? . . . .
C(2) N(2) C(3) C(4) 63.6(2) ? . . . .
C(3) N(2) C(2) C(1) -106.57(18) ? . . . .
C(2) N(2) C(12) C(13) 5.2(2) ? . . . .
C(2) N(2) C(12) C(16) -175.93(16) ? . . . .
C(12) N(2) C(2) C(1) 70.4(2) ? . . . .
C(3) N(2) C(12) C(13) -178.06(16) ? . . . .
C(3) N(2) C(12) C(16) 0.9(2) ? . . . .
C(12) N(2) C(3) C(4) -113.23(18) ? . . . .
C(4) N(3) C(5) C(6) 87.04(19) ? . . . .
C(5) N(3) C(4) C(3) -142.26(16) ? . . . .
C(9) N(4) C(10) C(11) 0.2(2) ? . . . .
C(10) N(4) C(9) C(8) 0.2(2) ? . . . .
C(14) N(5) C(15) C(16) 0.1(2) ? . . . .
C(15) N(5) C(14) C(13) 0.6(2) ? . . . .
N(1) C(1) C(2) N(2) 83.02(18) ? . . . .
N(2) C(3) C(4) N(3) 54.9(2) ? . . . .
N(3) C(5) C(6) N(1) -59.2(2) ? . . . .
N(1) C(7) C(8) C(9) -176.85(18) ? . . . .
N(1) C(7) C(11) C(10) 177.16(17) ? . . . .
C(8) C(7) C(11) C(10) -2.8(2) ? . . . .
C(11) C(7) C(8) C(9) 3.1(2) ? . . . .
C(7) C(8) C(9) N(4) -1.9(3) ? . . . .
N(4) C(10) C(11) C(7) 1.3(3) ? . . . .
N(2) C(12) C(13) C(14) 179.01(17) ? . . . .
N(2) C(12) C(16) C(15) -178.33(17) ? . . . .
C(13) C(12) C(16) C(15) 0.7(2) ? . . . .
C(16) C(12) C(13) C(14) -0.0(2) ? . . . .
C(12) C(13) C(14) N(5) -0.7(3) ? . . . .
N(5) C(15) C(16) C(12) -0.8(3) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N(1) C(10) 3.575(2) ? . 3_655
N(2) C(16) 3.550(2) ? . 2_745
N(3) C(14) 3.533(2) ? . 2_655
N(4) C(1) 3.453(2) ? . 3_655
N(4) C(2) 3.558(2) ? . 3_755
N(4) C(11) 3.442(2) ? . 3_755
N(5) C(5) 3.448(2) ? . 2_645
N(5) C(6) 3.447(2) ? . 2_645
C(1) N(4) 3.453(2) ? . 3_655
C(2) N(4) 3.558(2) ? . 3_755
C(5) N(5) 3.448(2) ? . 2_655
C(6) N(5) 3.447(2) ? . 2_655
C(7) C(10) 3.407(2) ? . 3_655
C(10) N(1) 3.575(2) ? . 3_655
C(10) C(7) 3.407(2) ? . 3_655
C(10) C(10) 3.526(2) ? . 3_755
C(10) C(11) 3.592(2) ? . 3_655
C(10) C(11) 3.440(2) ? . 3_755
C(11) N(4) 3.442(2) ? . 3_755
C(11) C(10) 3.592(2) ? . 3_655
C(11) C(10) 3.440(2) ? . 3_755
C(11) C(11) 3.534(2) ? . 3_655
C(14) N(3) 3.533(2) ? . 2_645
C(16) N(2) 3.550(2) ? . 2_755
N(1) H(3) 3.433 ? . 3_655
N(2) H(7) 3.097 ? . 2_745
N(2) H(8) 2.849 ? . 2_745
N(3) H(2) 3.378 ? . 3_765
N(3) H(6) 2.773 ? . 2_655
N(3) H(11) 3.347 ? . 1_565
N(4) H(4) 3.364 ? . 3_755
N(4) H(7) 2.831 ? . 4_554
N(4) H(9) 2.711 ? . 3_655
N(4) H(10) 3.562 ? . 3_655
N(4) H(12) 2.596 ? . 3_755
N(4) H(13) 3.045 ? . 3_755
N(4) H(16) 3.097 ? . 3_755
N(5) H(2) 2.936 ? . 4_555
N(5) H(5) 2.785 ? . 2_655
N(5) H(9) 3.172 ? . 2_655
N(5) H(11) 3.172 ? . 2_655
N(5) H(15) 2.941 ? . 2_745
N(5) H(18) 2.902 ? . 2_645
N(5) H(19) 2.737 ? . 2_645
C(1) H(13) 3.375 ? . 1_455
C(1) H(18) 3.485 ? . 1_545
C(2) H(7) 3.031 ? . 2_745
C(2) H(8) 3.222 ? . 2_745
C(2) H(18) 3.192 ? . 1_545
C(3) H(7) 3.059 ? . 2_745
C(3) H(8) 3.477 ? . 2_745
C(3) H(10) 3.437 ? . 1_655
C(4) H(2) 3.258 ? . 3_765
C(4) H(3) 3.242 ? . 3_755
C(4) H(19) 3.311 ? . 1_655
C(5) H(2) 3.512 ? . 3_765
C(5) H(4) 3.101 ? . 1_565
C(5) H(6) 3.233 ? . 2_655
C(5) H(11) 3.358 ? . 1_565
C(6) H(1) 3.577 ? . 3_665
C(6) H(2) 3.530 ? . 3_665
C(6) H(3) 3.567 ? . 3_655
C(6) H(6) 3.277 ? . 2_655
C(6) H(15) 3.199 ? . 1_455
C(7) H(3) 3.446 ? . 3_655
C(7) H(3) 3.481 ? . 3_755
C(8) H(3) 3.524 ? . 3_755
C(8) H(20) 3.168 ? . 3_665
C(9) H(4) 3.520 ? . 3_655
C(9) H(4) 3.582 ? . 3_755
C(9) H(7) 3.038 ? . 4_554
C(9) H(9) 3.106 ? . 3_655
C(9) H(12) 3.321 ? . 3_755
C(9) H(15) 3.418 ? . 3_765
C(9) H(17) 3.353 ? . 3_765
C(9) H(20) 3.375 ? . 3_665
C(10) H(9) 3.303 ? . 3_655
C(10) H(12) 3.421 ? . 3_755
C(10) H(16) 3.082 ? . 3_755
C(11) H(18) 3.309 ? . 1_545
C(12) H(6) 3.160 ? . 2_655
C(12) H(8) 2.923 ? . 2_745
C(12) H(14) 3.389 ? . 2_745
C(13) H(6) 3.590 ? . 2_655
C(13) H(8) 3.257 ? . 2_745
C(13) H(14) 3.100 ? . 2_745
C(14) H(5) 3.181 ? . 2_655
C(14) H(14) 3.240 ? . 2_745
C(14) H(15) 3.380 ? . 2_745
C(14) H(18) 3.474 ? . 2_645
C(14) H(19) 2.885 ? . 2_645
C(15) H(2) 2.987 ? . 4_555
C(15) H(5) 2.884 ? . 2_655
C(15) H(6) 3.550 ? . 2_655
C(15) H(9) 3.432 ? . 2_655
C(15) H(11) 3.435 ? . 2_755
C(15) H(12) 3.445 ? . 2_755
C(15) H(13) 2.996 ? . 2_755
C(15) H(15) 3.213 ? . 2_745
C(16) H(5) 3.414 ? . 2_655
C(16) H(6) 3.125 ? . 2_655
C(16) H(8) 3.599 ? . 2_745
C(16) H(11) 3.335 ? . 2_755
C(16) H(13) 3.473 ? . 2_755
H(1) C(6) 3.577 ? . 3_665
H(1) H(1) 3.376 ? . 3_665
H(1) H(3) 3.307 ? . 1_565
H(1) H(17) 3.551 ? . 3_765
H(1) H(20) 2.635 ? . 3_665
H(2) N(3) 3.378 ? . 3_765
H(2) N(5) 2.936 ? . 4_554
H(2) C(4) 3.258 ? . 3_765
H(2) C(5) 3.512 ? . 3_765
H(2) C(6) 3.530 ? . 3_665
H(2) C(15) 2.987 ? . 4_554
H(2) H(7) 2.533 ? . 4_554
H(2) H(9) 3.240 ? . 3_655
H(2) H(12) 3.322 ? . 3_755
H(2) H(15) 2.532 ? . 3_765
H(2) H(16) 3.517 ? . 3_765
H(2) H(17) 2.971 ? . 3_765
H(2) H(18) 3.437 ? . 3_665
H(2) H(19) 3.264 ? . 3_665
H(2) H(20) 2.985 ? . 3_665
H(3) N(1) 3.433 ? . 3_655
H(3) C(4) 3.242 ? . 3_755
H(3) C(6) 3.567 ? . 3_655
H(3) C(7) 3.446 ? . 3_655
H(3) C(7) 3.481 ? . 3_755
H(3) C(8) 3.524 ? . 3_755
H(3) H(1) 3.307 ? . 1_545
H(3) H(9) 3.559 ? . 3_655
H(3) H(12) 3.484 ? . 3_755
H(3) H(15) 3.189 ? . 3_755
H(3) H(16) 2.484 ? . 3_755
H(3) H(17) 3.383 ? . 1_545
H(3) H(20) 3.046 ? . 3_655
H(4) N(4) 3.364 ? . 3_755
H(4) C(5) 3.101 ? . 1_545
H(4) C(9) 3.520 ? . 3_655
H(4) C(9) 3.582 ? . 3_755
H(4) H(17) 2.943 ? . 1_545
H(4) H(18) 2.392 ? . 1_545
H(5) N(5) 2.785 ? . 2_645
H(5) C(14) 3.181 ? . 2_645
H(5) C(15) 2.884 ? . 2_645
H(5) C(16) 3.414 ? . 2_645
H(5) H(6) 3.598 ? . 2_645
H(5) H(7) 3.148 ? . 2_645
H(5) H(8) 3.362 ? . 2_745
H(5) H(13) 3.497 ? . 1_455
H(5) H(14) 3.355 ? . 2_745
H(6) N(3) 2.773 ? . 2_645
H(6) C(5) 3.233 ? . 2_645
H(6) C(6) 3.277 ? . 2_645
H(6) C(12) 3.160 ? . 2_645
H(6) C(13) 3.590 ? . 2_645
H(6) C(15) 3.550 ? . 2_645
H(6) C(16) 3.125 ? . 2_645
H(6) H(5) 3.598 ? . 2_655
H(6) H(8) 3.344 ? . 2_645
H(6) H(10) 3.198 ? . 2_645
H(6) H(14) 3.569 ? . 2_745
H(6) H(18) 3.165 ? . 2_645
H(6) H(19) 2.557 ? . 2_645
H(7) N(2) 3.097 ? . 2_755
H(7) N(4) 2.831 ? . 4_555
H(7) C(2) 3.031 ? . 2_755
H(7) C(3) 3.059 ? . 2_755
H(7) C(9) 3.038 ? . 4_555
H(7) H(2) 2.533 ? . 4_555
H(7) H(5) 3.148 ? . 2_655
H(7) H(9) 3.045 ? . 2_655
H(7) H(10) 3.305 ? . 2_655
H(7) H(11) 2.915 ? . 2_755
H(7) H(12) 2.614 ? . 2_755
H(7) H(13) 2.291 ? . 2_755
H(7) H(14) 3.579 ? . 2_755
H(7) H(15) 3.415 ? . 2_745
H(8) N(2) 2.849 ? . 2_755
H(8) C(2) 3.222 ? . 2_755
H(8) C(3) 3.477 ? . 2_755
H(8) C(12) 2.923 ? . 2_755
H(8) C(13) 3.257 ? . 2_755
H(8) C(16) 3.599 ? . 2_755
H(8) H(5) 3.362 ? . 2_755
H(8) H(6) 3.344 ? . 2_655
H(8) H(11) 2.754 ? . 2_755
H(8) H(12) 3.496 ? . 2_755
H(8) H(13) 3.231 ? . 2_755
H(9) N(4) 2.711 ? . 3_655
H(9) N(5) 3.172 ? . 2_645
H(9) C(9) 3.106 ? . 3_655
H(9) C(10) 3.303 ? . 3_655
H(9) C(15) 3.432 ? . 2_645
H(9) H(2) 3.240 ? . 3_655
H(9) H(3) 3.559 ? . 3_655
H(9) H(7) 3.045 ? . 2_645
H(9) H(13) 3.259 ? . 1_455
H(9) H(18) 2.852 ? . 1_545
H(10) N(4) 3.562 ? . 3_655
H(10) C(3) 3.437 ? . 1_455
H(10) H(6) 3.198 ? . 2_655
H(10) H(7) 3.305 ? . 2_645
H(10) H(13) 2.649 ? . 1_455
H(10) H(14) 3.512 ? . 1_455
H(10) H(15) 3.510 ? . 1_455
H(11) N(3) 3.347 ? . 1_545
H(11) N(5) 3.172 ? . 2_645
H(11) C(5) 3.358 ? . 1_545
H(11) C(15) 3.435 ? . 2_745
H(11) C(16) 3.335 ? . 2_745
H(11) H(7) 2.915 ? . 2_745
H(11) H(8) 2.754 ? . 2_745
H(11) H(18) 2.607 ? . 1_545
H(12) N(4) 2.596 ? . 3_755
H(12) C(9) 3.321 ? . 3_755
H(12) C(10) 3.421 ? . 3_755
H(12) C(15) 3.445 ? . 2_745
H(12) H(2) 3.322 ? . 3_755
H(12) H(3) 3.484 ? . 3_755
H(12) H(7) 2.614 ? . 2_745
H(12) H(8) 3.496 ? . 2_745
H(12) H(18) 3.118 ? . 1_545
H(13) N(4) 3.045 ? . 3_755
H(13) C(1) 3.375 ? . 1_655
H(13) C(15) 2.996 ? . 2_745
H(13) C(16) 3.473 ? . 2_745
H(13) H(5) 3.497 ? . 1_655
H(13) H(7) 2.291 ? . 2_745
H(13) H(8) 3.231 ? . 2_745
H(13) H(9) 3.259 ? . 1_655
H(13) H(10) 2.649 ? . 1_655
H(13) H(19) 3.293 ? . 1_655
H(14) C(12) 3.389 ? . 2_755
H(14) C(13) 3.100 ? . 2_755
H(14) C(14) 3.240 ? . 2_755
H(14) H(5) 3.355 ? . 2_755
H(14) H(6) 3.569 ? . 2_755
H(14) H(7) 3.579 ? . 2_745
H(14) H(10) 3.512 ? . 1_655
H(15) N(5) 2.941 ? . 2_755
H(15) C(6) 3.199 ? . 1_655
H(15) C(9) 3.418 ? . 3_765
H(15) C(14) 3.380 ? . 2_755
H(15) C(15) 3.213 ? . 2_755
H(15) H(2) 2.532 ? . 3_765
H(15) H(3) 3.189 ? . 3_755
H(15) H(7) 3.415 ? . 2_755
H(15) H(10) 3.510 ? . 1_655
H(15) H(19) 2.475 ? . 1_655
H(15) H(20) 3.058 ? . 1_655
H(16) N(4) 3.097 ? . 3_755
H(16) C(10) 3.082 ? . 3_755
H(16) H(2) 3.517 ? . 3_765
H(16) H(3) 2.484 ? . 3_755
H(17) C(9) 3.353 ? . 3_765
H(17) H(1) 3.551 ? . 3_765
H(17) H(2) 2.971 ? . 3_765
H(17) H(3) 3.383 ? . 1_565
H(17) H(4) 2.943 ? . 1_565
H(18) N(5) 2.902 ? . 2_655
H(18) C(1) 3.485 ? . 1_565
H(18) C(2) 3.192 ? . 1_565
H(18) C(11) 3.309 ? . 1_565
H(18) C(14) 3.474 ? . 2_655
H(18) H(2) 3.437 ? . 3_665
H(18) H(4) 2.392 ? . 1_565
H(18) H(6) 3.165 ? . 2_655
H(18) H(9) 2.852 ? . 1_565
H(18) H(11) 2.607 ? . 1_565
H(18) H(12) 3.118 ? . 1_565
H(19) N(5) 2.737 ? . 2_655
H(19) C(4) 3.311 ? . 1_455
H(19) C(14) 2.885 ? . 2_655
H(19) H(2) 3.264 ? . 3_665
H(19) H(6) 2.557 ? . 2_655
H(19) H(13) 3.293 ? . 1_455
H(19) H(15) 2.475 ? . 1_455
H(20) C(8) 3.168 ? . 3_665
H(20) C(9) 3.375 ? . 3_665
H(20) H(1) 2.635 ? . 3_665
H(20) H(2) 2.985 ? . 3_665
H(20) H(3) 3.046 ? . 3_655
H(20) H(15) 3.058 ? . 1_455
H(20) H(20) 3.435 ? . 3_665


#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================

_database_code_depnum_ccdc_archive 'CCDC 960765'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_py3tacn_1_0m

_audit_update_record             
;
2014-03-07 # Formatted by publCIF

;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H24 N6 O'
_chemical_formula_weight         376.46

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           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.277(5)
_cell_length_b                   14.718(5)
_cell_length_c                   25.634(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3877(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9003
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      22.36
_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      293(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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20253
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         22.37
_reflns_number_total             2491
_reflns_number_gt                2150
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.3'
_computing_publication_material  'CrystalStructure 3.8'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0396P)²+1.0860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2491
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
H1 H 0.2594(15) 0.4247(9) 0.1562(5) 0.023(4) Uiso 1 1 d . . .
H2 H 0.3600(13) 0.5058(11) 0.1514(5) 0.021(4) Uiso 1 1 d . . .
H3 H 0.3227(14) 0.4355(9) 0.0689(5) 0.019(4) Uiso 1 1 d . . .
H4 H 0.3796(13) 0.3427(11) 0.0909(5) 0.019(4) Uiso 1 1 d . . .
H5 H 0.6795(14) 0.3736(9) 0.0478(5) 0.015(3) Uiso 1 1 d . . .
H6 H 0.5651(13) 0.3027(9) 0.0574(5) 0.015(3) Uiso 1 1 d . . .
H7 H 0.7377(14) 0.2781(9) 0.1166(5) 0.020(4) Uiso 1 1 d . . .
H8 H 0.6035(14) 0.2985(9) 0.1457(5) 0.017(4) Uiso 1 1 d . . .
H9 H 0.7337(14) 0.4504(9) 0.2268(5) 0.021(4) Uiso 1 1 d . . .
H10 H 0.6728(13) 0.3516(10) 0.2239(5) 0.020(4) Uiso 1 1 d . . .
N1 N 0.43261(10) 0.40028(7) 0.19006(4) 0.0186(3) Uani 1 1 d . . .
H11 H 0.5224(13) 0.4691(9) 0.2479(6) 0.018(3) Uiso 1 1 d . . .
H12 H 0.5380(13) 0.5140(10) 0.1908(6) 0.025(4) Uiso 1 1 d . . .
H13 H 0.2022(16) 0.1455(11) 0.1994(6) 0.041(5) Uiso 1 1 d . . .
H14 H 0.2645(14) 0.2766(10) 0.1560(6) 0.028(4) Uiso 1 1 d . . .
H15 H 0.5088(15) 0.3295(10) 0.2812(6) 0.027(4) Uiso 1 1 d . . .
H16 H 0.4346(13) 0.1979(10) 0.3179(6) 0.022(4) Uiso 1 1 d . . .
H17 H 0.7864(15) 0.6531(9) 0.0228(5) 0.019(4) Uiso 1 1 d . . .
H18 H 0.7462(15) 0.5040(10) 0.0441(5) 0.022(4) Uiso 1 1 d . . .
H19 H 0.3679(16) 0.5785(9) 0.0749(5) 0.021(4) Uiso 1 1 d . . .
C1 C 0.35253(15) 0.43895(10) 0.14862(6) 0.0216(3) Uani 1 1 d . . .
H20 H 0.4258(14) 0.7245(10) 0.0540(5) 0.022(4) Uiso 1 1 d . . .
H21 H 1.0114(15) 0.6270(11) 0.1523(6) 0.033(4) Uiso 1 1 d . . .
H22 H 0.8278(14) 0.5558(10) 0.1863(6) 0.028(4) Uiso 1 1 d . . .
H23 H 0.8947(14) 0.3500(11) 0.0815(5) 0.024(4) Uiso 1 1 d . . .
H24 H 1.0721(15) 0.4329(10) 0.0500(6) 0.032(4) Uiso 1 1 d . . .
H25 H 0.377(2) 0.1377(15) 0.0627(8) 0.073(6) Uiso 1 1 d . . .
H26 H 0.355(2) 0.2093(14) 0.0223(9) 0.070(7) Uiso 1 1 d . . .
C2 C 0.38723(14) 0.40813(10) 0.09364(6) 0.0211(3) Uani 1 1 d . . .
N2 N 0.51915(11) 0.43124(7) 0.07717(4) 0.0189(3) Uani 1 1 d . . .
C3 C 0.61169(15) 0.35635(10) 0.07232(6) 0.0200(3) Uani 1 1 d . . .
C4 C 0.67100(14) 0.32533(9) 0.12401(6) 0.0188(3) Uani 1 1 d . . .
N3 N 0.72546(10) 0.40009(7) 0.15454(4) 0.0182(3) Uani 1 1 d . . .
C5 C 0.67359(14) 0.41229(11) 0.20708(6) 0.0217(3) Uani 1 1 d . . .
C6 C 0.53944(14) 0.45548(10) 0.21085(6) 0.0213(3) Uani 1 1 d . . .
N4 N 0.31248(14) 0.15712(9) 0.26280(6) 0.0407(4) Uani 1 1 d . . .
C7 C 0.26650(16) 0.18371(10) 0.21648(7) 0.0328(4) Uani 1 1 d . . .
C8 C 0.30325(14) 0.26204(10) 0.19036(6) 0.0259(4) Uani 1 1 d . . .
C9 C 0.39586(13) 0.32045(9) 0.21330(5) 0.0207(3) Uani 1 1 d . . .
C10 C 0.44615(14) 0.29180(10) 0.26172(6) 0.0263(4) Uani 1 1 d . . .
C11 C 0.40139(16) 0.21283(11) 0.28411(7) 0.0356(4) Uani 1 1 d . . .
N5 N 0.60987(13) 0.70283(8) 0.03686(5) 0.0285(3) Uani 1 1 d . . .
C12 C 0.69798(16) 0.63544(10) 0.03488(6) 0.0258(4) Uani 1 1 d . . .
C13 C 0.67460(15) 0.54621(10) 0.04728(5) 0.0223(4) Uani 1 1 d . . .
C14 C 0.54978(14) 0.51907(9) 0.06409(5) 0.0200(3) Uani 1 1 d . . .
C15 C 0.45659(16) 0.58917(10) 0.06601(6) 0.0232(4) Uani 1 1 d . . .
C16 C 0.49096(16) 0.67657(10) 0.05253(6) 0.0264(4) Uani 1 1 d . . .
N6 N 1.05812(12) 0.53743(8) 0.09892(5) 0.0293(3) Uani 1 1 d . . .
C17 C 0.98554(15) 0.56875(10) 0.13879(6) 0.0265(4) Uani 1 1 d . . .
C18 C 0.87852(14) 0.52605(10) 0.15961(6) 0.0223(3) Uani 1 1 d . . .
C19 C 0.83711(13) 0.44276(9) 0.13838(5) 0.0185(3) Uani 1 1 d . . .
C20 C 0.91445(14) 0.40780(10) 0.09760(6) 0.0220(4) Uani 1 1 d . . .
C21 C 1.01965(14) 0.45672(10) 0.08004(6) 0.0254(4) Uani 1 1 d . . .
O1 O 0.32294(11) 0.19486(8) 0.05576(5) 0.0378(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.3705(18) . ?
N1 C1 1.4593(18) . ?
N1 C6 1.4661(18) . ?
C1 C2 1.523(2) . ?
C2 N2 1.4601(19) . ?
N2 C14 1.3721(18) . ?
N2 C3 1.4612(18) . ?
C3 C4 1.528(2) . ?
C4 N3 1.4615(18) . ?
N3 C19 1.3720(18) . ?
N3 C5 1.4597(18) . ?
C5 C6 1.521(2) . ?
N4 C7 1.337(2) . ?
N4 C11 1.344(2) . ?
C7 C8 1.386(2) . ?
C8 C9 1.411(2) . ?
C9 C10 1.409(2) . ?
C10 C11 1.375(2) . ?
N5 C16 1.343(2) . ?
N5 C12 1.344(2) . ?
C12 C13 1.372(2) . ?
C13 C14 1.411(2) . ?
C14 C15 1.409(2) . ?
C15 C16 1.378(2) . ?
N6 C21 1.342(2) . ?
N6 C17 1.347(2) . ?
C17 C18 1.375(2) . ?
C18 C19 1.407(2) . ?
C19 C20 1.410(2) . ?
C20 C21 1.375(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C1 119.70(12) . . ?
C9 N1 C6 121.56(12) . . ?
C1 N1 C6 118.09(12) . . ?
N1 C1 C2 115.17(12) . . ?
N2 C2 C1 114.56(12) . . ?
C14 N2 C2 120.21(11) . . ?
C14 N2 C3 122.72(12) . . ?
C2 N2 C3 116.95(11) . . ?
N2 C3 C4 114.27(11) . . ?
N3 C4 C3 113.08(11) . . ?
C19 N3 C5 121.85(11) . . ?
C19 N3 C4 120.21(11) . . ?
C5 N3 C4 116.54(11) . . ?
N3 C5 C6 116.16(12) . . ?
N1 C6 C5 115.09(12) . . ?
C7 N4 C11 115.02(14) . . ?
N4 C7 C8 125.20(16) . . ?
C7 C8 C9 119.31(16) . . ?
N1 C9 C10 122.58(13) . . ?
N1 C9 C8 121.81(13) . . ?
C10 C9 C8 115.61(14) . . ?
C11 C10 C9 119.85(16) . . ?
N4 C11 C10 124.99(17) . . ?
C16 N5 C12 114.32(13) . . ?
N5 C12 C13 125.42(16) . . ?
C12 C13 C14 120.05(14) . . ?
N2 C14 C15 121.70(13) . . ?
N2 C14 C13 123.36(12) . . ?
C15 C14 C13 114.93(13) . . ?
C16 C15 C14 120.04(15) . . ?
N5 C16 C15 125.23(15) . . ?
C21 N6 C17 114.43(13) . . ?
N6 C17 C18 125.54(14) . . ?
C17 C18 C19 119.35(14) . . ?
N3 C19 C18 122.34(13) . . ?
N3 C19 C20 121.87(13) . . ?
C18 C19 C20 115.73(13) . . ?
C21 C20 C19 119.65(14) . . ?
N6 C21 C20 125.25(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 -90.06(16) . . . . ?
C6 N1 C1 C2 99.07(15) . . . . ?
N1 C1 C2 N2 -60.99(17) . . . . ?
C1 C2 N2 C14 -74.52(16) . . . . ?
C1 C2 N2 C3 109.27(14) . . . . ?
C14 N2 C3 C4 103.55(15) . . . . ?
C2 N2 C3 C4 -80.35(15) . . . . ?
N2 C3 C4 N3 -51.20(17) . . . . ?
C3 C4 N3 C19 -70.75(16) . . . . ?
C3 C4 N3 C5 122.53(13) . . . . ?
C19 N3 C5 C6 117.60(14) . . . . ?
C4 N3 C5 C6 -75.92(16) . . . . ?
C9 N1 C6 C5 66.89(17) . . . . ?
C1 N1 C6 C5 -122.42(14) . . . . ?
N3 C5 C6 N1 67.05(17) . . . . ?
C11 N4 C7 C8 -0.2(2) . . . . ?
N4 C7 C8 C9 -0.3(2) . . . . ?
C1 N1 C9 C10 -162.47(13) . . . . ?
C6 N1 C9 C10 8.08(19) . . . . ?
C1 N1 C9 C8 16.64(19) . . . . ?
C6 N1 C9 C8 -172.81(12) . . . . ?
C7 C8 C9 N1 -177.81(13) . . . . ?
C7 C8 C9 C10 1.35(19) . . . . ?
N1 C9 C10 C11 177.27(13) . . . . ?
C8 C9 C10 C11 -1.9(2) . . . . ?
C7 N4 C11 C10 -0.4(2) . . . . ?
C9 C10 C11 N4 1.5(2) . . . . ?
C16 N5 C12 C13 0.0(2) . . . . ?
N5 C12 C13 C14 -0.5(2) . . . . ?
C2 N2 C14 C15 0.00(19) . . . . ?
C3 N2 C14 C15 175.98(12) . . . . ?
C2 N2 C14 C13 -179.25(12) . . . . ?
C3 N2 C14 C13 -3.3(2) . . . . ?
C12 C13 C14 N2 -179.95(13) . . . . ?
C12 C13 C14 C15 0.75(19) . . . . ?
N2 C14 C15 C16 -179.94(13) . . . . ?
C13 C14 C15 C16 -0.63(19) . . . . ?
C12 N5 C16 C15 0.1(2) . . . . ?
C14 C15 C16 N5 0.2(2) . . . . ?
C21 N6 C17 C18 -1.2(2) . . . . ?
N6 C17 C18 C19 -0.6(2) . . . . ?
C5 N3 C19 C18 -27.64(19) . . . . ?
C4 N3 C19 C18 166.36(12) . . . . ?
C5 N3 C19 C20 155.42(13) . . . . ?
C4 N3 C19 C20 -10.58(19) . . . . ?
C17 C18 C19 N3 -174.80(13) . . . . ?
C17 C18 C19 C20 2.32(19) . . . . ?
N3 C19 C20 C21 174.83(13) . . . . ?
C18 C19 C20 C21 -2.30(19) . . . . ?
C17 N6 C21 C20 1.2(2) . . . . ?
C19 C20 C21 N6 0.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        22.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.094
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.030

_database_code_depnum_ccdc_archive 'CCDC 960766'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data___py4cyclen

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C28 H32 N8 '
_chemical_formula_moiety         'C28 H32 N8 '
_chemical_formula_weight         480.61
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,+Z

#------------------------------------------------------------------------------

_cell_length_a                   8.456(3)
_cell_length_b                   15.508(5)
_cell_length_c                   9.731(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.424(4)
_cell_angle_gamma                90.0000
_cell_volume                     1210.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3887
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    103.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512.00
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  0.984

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103.1500
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            9543
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_theta_max         27.49
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2699
_reflns_number_gt                2235
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1126
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         2699
_refine_ls_number_parameters     164
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0725P)²+0.0419P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0010
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
N(1) N 0.60485(11) 0.84604(6) 0.97381(10) 0.0165(2) Uani 1.00 1 d . . .
N(2) N 0.58081(11) 0.57931(6) 0.87799(10) 0.0198(2) Uani 1.00 1 d . . .
N(3) N 0.80567(13) 1.16420(7) 0.54089(11) 0.0245(2) Uani 1.00 1 d . . .
N(4) N 0.48564(11) 1.03082(6) 0.72528(10) 0.0165(2) Uani 1.00 1 d . . .
C(1) C 0.50328(13) 0.93782(7) 0.74819(11) 0.0170(2) Uani 1.00 1 d . . .
C(2) C 0.56662(14) 1.16207(7) 0.62699(11) 0.0183(2) Uani 1.00 1 d . . .
C(3) C 0.61198(13) 0.72711(7) 0.81098(12) 0.0177(2) Uani 1.00 1 d . . .
C(4) C 0.67441(15) 1.20194(7) 0.56590(12) 0.0218(2) Uani 1.00 1 d . . .
C(5) C 0.59541(13) 0.75909(7) 0.94117(11) 0.0149(2) Uani 1.00 1 d . . .
C(6) C 0.51026(13) 0.88174(7) 1.06216(11) 0.0163(2) Uani 1.00 1 d . . .
C(7) C 0.57128(13) 0.69687(7) 1.03802(11) 0.0169(2) Uani 1.00 1 d . . .
C(8) C 0.60217(14) 0.63919(7) 0.78592(12) 0.0192(2) Uani 1.00 1 d . . .
C(9) C 0.56635(13) 0.61053(7) 1.00235(12) 0.0182(2) Uani 1.00 1 d . . .
C(10) C 0.65121(13) 0.90820(7) 0.88077(11) 0.0167(2) Uani 1.00 1 d . . .
C(11) C 0.58887(14) 1.07425(7) 0.66506(11) 0.0168(2) Uani 1.00 1 d . . .
C(12) C 0.72391(14) 1.03342(7) 0.63614(12) 0.0195(2) Uani 1.00 1 d . . .
C(13) C 0.82540(15) 1.08084(8) 0.57749(13) 0.0230(2) Uani 1.00 1 d . . .
C(14) C 0.61834(13) 0.92178(7) 1.20551(11) 0.0174(2) Uani 1.00 1 d . . .
H(1) H 0.4780 1.1937 0.6432 0.022 Uiso 1.00 1 c R . .
H(2) H 0.6540 1.2609 0.5394 0.026 Uiso 1.00 1 c R . .
H(3) H 0.7450 0.9739 0.6568 0.023 Uiso 1.00 1 c R . .
H(4) H 0.9170 1.0517 0.5619 0.028 Uiso 1.00 1 c R . .
H(5) H 0.5164 0.9111 0.6600 0.020 Uiso 1.00 1 c R . .
H(6) H 0.3987 0.9153 0.7597 0.020 Uiso 1.00 1 c R . .
H(7) H 0.7380 0.8822 0.8453 0.020 Uiso 1.00 1 c R . .
H(8) H 0.7005 0.9595 0.9392 0.020 Uiso 1.00 1 c R . .
H(9) H 0.6297 0.7655 0.7412 0.021 Uiso 1.00 1 c R . .
H(10) H 0.5585 0.7142 1.1275 0.020 Uiso 1.00 1 c R . .
H(11) H 0.6113 0.6196 0.6962 0.023 Uiso 1.00 1 c R . .
H(12) H 0.5516 0.5702 1.0708 0.022 Uiso 1.00 1 c R . .
H(13) H 0.4413 0.8354 1.0839 0.020 Uiso 1.00 1 c R . .
H(14) H 0.4336 0.9265 1.0053 0.020 Uiso 1.00 1 c R . .
H(15) H 0.6798 0.8757 1.2712 0.021 Uiso 1.00 1 c R . .
H(16) H 0.7009 0.9614 1.1867 0.021 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR2004
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    'Mercury 3.3'

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N(1) C(5) 1.3818(14) yes . .
N(1) C(6) 1.4561(16) yes . .
N(1) C(10) 1.4584(15) yes . .
N(2) C(8) 1.3416(15) yes . .
N(2) C(9) 1.3444(15) yes . .
N(3) C(4) 1.3433(17) yes . .
N(3) C(13) 1.3373(16) yes . .
N(4) C(1) 1.4598(14) yes . .
N(4) C(11) 1.3720(16) yes . .
N(4) C(14) 1.4633(15) yes . 3_677
C(1) C(10) 1.5557(12) yes . .
C(2) C(4) 1.3817(18) yes . .
C(2) C(11) 1.4083(15) yes . .
C(3) C(5) 1.4081(16) yes . .
C(3) C(8) 1.3829(15) yes . .
C(5) C(7) 1.4080(16) yes . .
C(6) C(14) 1.5365(13) yes . .
C(7) C(9) 1.3805(15) yes . .
C(11) C(12) 1.4097(17) yes . .
C(12) C(13) 1.3830(18) yes . .
C(1) H(5) 0.990 no . .
C(1) H(6) 0.990 no . .
C(2) H(1) 0.950 no . .
C(3) H(9) 0.950 no . .
C(4) H(2) 0.950 no . .
C(6) H(13) 0.990 no . .
C(6) H(14) 0.990 no . .
C(7) H(10) 0.950 no . .
C(8) H(11) 0.950 no . .
C(9) H(12) 0.950 no . .
C(10) H(7) 0.990 no . .
C(10) H(8) 0.990 no . .
C(12) H(3) 0.950 no . .
C(13) H(4) 0.950 no . .
C(14) H(15) 0.990 no . .
C(14) H(16) 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(5) N(1) C(6) 120.27(9) yes . . .
C(5) N(1) C(10) 120.64(9) yes . . .
C(6) N(1) C(10) 114.89(8) yes . . .
C(8) N(2) C(9) 114.94(9) yes . . .
C(4) N(3) C(13) 114.43(11) yes . . .
C(1) N(4) C(11) 120.14(9) yes . . .
C(1) N(4) C(14) 118.25(9) yes . . 3_677
C(11) N(4) C(14) 120.40(9) yes . . 3_677
N(4) C(1) C(10) 115.78(8) yes . . .
C(4) C(2) C(11) 119.63(11) yes . . .
C(5) C(3) C(8) 119.24(10) yes . . .
N(3) C(4) C(2) 125.33(10) yes . . .
N(1) C(5) C(3) 122.38(10) yes . . .
N(1) C(5) C(7) 121.66(10) yes . . .
C(3) C(5) C(7) 115.95(9) yes . . .
N(1) C(6) C(14) 114.18(8) yes . . .
C(5) C(7) C(9) 119.71(10) yes . . .
N(2) C(8) C(3) 125.30(11) yes . . .
N(2) C(9) C(7) 124.86(10) yes . . .
N(1) C(10) C(1) 113.99(8) yes . . .
N(4) C(11) C(2) 122.47(11) yes . . .
N(4) C(11) C(12) 121.98(9) yes . . .
C(2) C(11) C(12) 115.54(11) yes . . .
C(11) C(12) C(13) 119.41(10) yes . . .
N(3) C(13) C(12) 125.62(12) yes . . .
N(4) C(14) C(6) 110.44(8) yes 3_677 . .
N(4) C(1) H(5) 108.3 no . . .
N(4) C(1) H(6) 108.3 no . . .
C(10) C(1) H(5) 108.3 no . . .
C(10) C(1) H(6) 108.3 no . . .
H(5) C(1) H(6) 107.4 no . . .
C(4) C(2) H(1) 120.2 no . . .
C(11) C(2) H(1) 120.2 no . . .
C(5) C(3) H(9) 120.4 no . . .
C(8) C(3) H(9) 120.4 no . . .
N(3) C(4) H(2) 117.3 no . . .
C(2) C(4) H(2) 117.3 no . . .
N(1) C(6) H(13) 108.7 no . . .
N(1) C(6) H(14) 108.7 no . . .
C(14) C(6) H(13) 108.7 no . . .
C(14) C(6) H(14) 108.7 no . . .
H(13) C(6) H(14) 107.6 no . . .
C(5) C(7) H(10) 120.1 no . . .
C(9) C(7) H(10) 120.1 no . . .
N(2) C(8) H(11) 117.3 no . . .
C(3) C(8) H(11) 117.4 no . . .
N(2) C(9) H(12) 117.6 no . . .
C(7) C(9) H(12) 117.6 no . . .
N(1) C(10) H(7) 108.8 no . . .
N(1) C(10) H(8) 108.8 no . . .
C(1) C(10) H(7) 108.8 no . . .
C(1) C(10) H(8) 108.8 no . . .
H(7) C(10) H(8) 107.7 no . . .
C(11) C(12) H(3) 120.3 no . . .
C(13) C(12) H(3) 120.3 no . . .
N(3) C(13) H(4) 117.2 no . . .
C(12) C(13) H(4) 117.2 no . . .
N(4) C(14) H(15) 109.6 no 3_677 . .
N(4) C(14) H(16) 109.6 no 3_677 . .
C(6) C(14) H(15) 109.6 no . . .
C(6) C(14) H(16) 109.6 no . . .
H(15) C(14) H(16) 108.1 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(5) N(1) C(6) C(14) 118.10(9) ? . . . .
C(6) N(1) C(5) C(3) 148.91(9) ? . . . .
C(6) N(1) C(5) C(7) -32.18(13) ? . . . .
C(5) N(1) C(10) C(1) 83.97(11) ? . . . .
C(10) N(1) C(5) C(3) -6.89(14) ? . . . .
C(10) N(1) C(5) C(7) 172.02(9) ? . . . .
C(6) N(1) C(10) C(1) -73.06(10) ? . . . .
C(10) N(1) C(6) C(14) -84.78(10) ? . . . .
C(8) N(2) C(9) C(7) 0.33(14) ? . . . .
C(9) N(2) C(8) C(3) 0.87(15) ? . . . .
C(4) N(3) C(13) C(12) 0.19(16) ? . . . .
C(13) N(3) C(4) C(2) 1.43(15) ? . . . .
C(1) N(4) C(11) C(2) 173.37(8) ? . . . .
C(1) N(4) C(11) C(12) -6.11(13) ? . . . .
C(11) N(4) C(1) C(10) 77.19(12) ? . . . .
C(1) N(4) C(14) C(6) 96.44(10) ? . . 3_677 3_677
C(14) N(4) C(1) C(10) -90.25(11) ? 3_677 . . .
C(11) N(4) C(14) C(6) -70.97(11) ? . . 3_677 3_677
C(14) N(4) C(11) C(2) -19.46(13) ? 3_677 . . .
C(14) N(4) C(11) C(12) 161.05(8) ? 3_677 . . .
N(4) C(1) C(10) N(1) 130.70(10) ? . . . .
C(4) C(2) C(11) N(4) -179.61(9) ? . . . .
C(4) C(2) C(11) C(12) -0.10(13) ? . . . .
C(11) C(2) C(4) N(3) -1.49(15) ? . . . .
C(5) C(3) C(8) N(2) -1.38(16) ? . . . .
C(8) C(3) C(5) N(1) 179.61(9) ? . . . .
C(8) C(3) C(5) C(7) 0.64(14) ? . . . .
N(1) C(5) C(7) C(9) -178.55(9) ? . . . .
C(3) C(5) C(7) C(9) 0.43(14) ? . . . .
N(1) C(6) C(14) N(4) 169.99(8) ? . . . 3_677
C(5) C(7) C(9) N(2) -0.97(15) ? . . . .
N(4) C(11) C(12) C(13) -178.95(9) ? . . . .
C(2) C(11) C(12) C(13) 1.53(13) ? . . . .
C(11) C(12) C(13) N(3) -1.68(16) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N(2) C(6) 3.5568(12) ? . 4_565
N(2) C(9) 3.5338(15) ? . 3_667
N(3) C(1) 3.5491(13) ? . 3_676
N(3) C(2) 3.4149(15) ? . 4_575
N(3) C(8) 3.5267(17) ? . 2_656
N(4) C(12) 3.5443(13) ? . 3_676
C(1) N(3) 3.5491(13) ? . 3_676
C(1) C(13) 3.5049(13) ? . 3_676
C(2) N(3) 3.4149(15) ? . 4_475
C(6) N(2) 3.5568(12) ? . 4_465
C(8) N(3) 3.5267(17) ? . 2_646
C(9) N(2) 3.5338(15) ? . 3_667
C(9) C(10) 3.3441(14) ? . 4_465
C(10) C(9) 3.3441(14) ? . 4_565
C(12) N(4) 3.5443(13) ? . 3_676
C(13) C(1) 3.5049(13) ? . 3_676
N(2) H(3) 3.084 ? . 4_465
N(2) H(4) 3.580 ? . 4_465
N(2) H(6) 3.242 ? . 4_565
N(2) H(7) 2.877 ? . 4_465
N(2) H(8) 2.821 ? . 2_647
N(2) H(8) 3.503 ? . 4_465
N(2) H(12) 2.689 ? . 3_667
N(2) H(13) 3.347 ? . 4_565
N(2) H(14) 2.848 ? . 4_565
N(2) H(16) 2.807 ? . 2_647
N(3) H(1) 2.656 ? . 4_575
N(3) H(2) 3.171 ? . 4_575
N(3) H(5) 3.039 ? . 3_676
N(3) H(6) 3.141 ? . 3_676
N(3) H(9) 3.354 ? . 2_656
N(3) H(10) 3.161 ? . 2_657
N(3) H(11) 2.705 ? . 2_656
C(1) H(11) 3.313 ? . 4_465
C(2) H(2) 3.528 ? . 4_475
C(2) H(5) 2.888 ? . 3_676
C(2) H(10) 3.410 ? . 2_657
C(3) H(2) 3.446 ? . 3_676
C(3) H(6) 3.430 ? . 4_565
C(3) H(13) 3.328 ? . 4_565
C(4) H(1) 2.925 ? . 4_575
C(4) H(5) 2.875 ? . 3_676
C(4) H(6) 3.534 ? . 3_676
C(4) H(9) 3.307 ? . 3_676
C(4) H(10) 3.127 ? . 2_657
C(4) H(15) 3.171 ? . 2_657
C(5) H(13) 3.172 ? . 4_565
C(7) H(7) 3.102 ? . 4_465
C(7) H(13) 3.059 ? . 4_565
C(8) H(2) 3.575 ? . 3_676
C(8) H(3) 3.373 ? . 4_465
C(8) H(6) 2.733 ? . 4_565
C(8) H(7) 3.325 ? . 4_465
C(8) H(13) 3.396 ? . 4_565
C(8) H(14) 3.109 ? . 4_565
C(8) H(16) 3.188 ? . 2_647
C(9) H(7) 2.716 ? . 4_465
C(9) H(8) 2.998 ? . 2_647
C(9) H(8) 3.150 ? . 4_465
C(9) H(12) 2.984 ? . 3_667
C(9) H(13) 3.130 ? . 4_565
C(9) H(14) 3.150 ? . 4_565
C(10) H(12) 3.478 ? . 2_657
C(10) H(12) 3.323 ? . 4_565
C(11) H(3) 3.570 ? . 3_676
C(11) H(5) 3.011 ? . 3_676
C(11) H(12) 3.304 ? . 2_657
C(12) H(5) 3.077 ? . 3_676
C(12) H(12) 2.939 ? . 2_657
C(13) H(4) 3.560 ? . 3_776
C(13) H(5) 3.080 ? . 3_676
C(13) H(6) 3.230 ? . 3_676
C(13) H(10) 3.421 ? . 2_657
C(13) H(11) 2.940 ? . 2_656
C(13) H(12) 3.252 ? . 2_657
H(1) N(3) 2.656 ? . 4_475
H(1) C(4) 2.925 ? . 4_475
H(1) H(2) 2.697 ? . 4_475
H(1) H(5) 3.382 ? . 3_676
H(2) N(3) 3.171 ? . 4_475
H(2) C(2) 3.528 ? . 4_575
H(2) C(3) 3.446 ? . 3_676
H(2) C(8) 3.575 ? . 3_676
H(2) H(1) 2.697 ? . 4_575
H(2) H(4) 3.577 ? . 4_475
H(2) H(5) 3.345 ? . 3_676
H(2) H(9) 3.039 ? . 3_676
H(2) H(10) 3.458 ? . 2_657
H(2) H(11) 3.237 ? . 3_676
H(2) H(15) 2.628 ? . 2_657
H(3) N(2) 3.084 ? . 4_565
H(3) C(8) 3.373 ? . 4_565
H(3) C(11) 3.570 ? . 3_676
H(3) H(11) 3.330 ? . 4_565
H(3) H(12) 3.056 ? . 2_657
H(4) N(2) 3.580 ? . 4_565
H(4) C(13) 3.560 ? . 3_776
H(4) H(2) 3.577 ? . 4_575
H(4) H(4) 2.656 ? . 3_776
H(4) H(6) 3.450 ? . 3_676
H(4) H(11) 2.663 ? . 2_656
H(4) H(11) 3.179 ? . 4_565
H(4) H(12) 3.512 ? . 2_657
H(4) H(15) 3.468 ? . 3_777
H(4) H(16) 3.387 ? . 3_777
H(5) N(3) 3.039 ? . 3_676
H(5) C(2) 2.888 ? . 3_676
H(5) C(4) 2.875 ? . 3_676
H(5) C(11) 3.011 ? . 3_676
H(5) C(12) 3.077 ? . 3_676
H(5) C(13) 3.080 ? . 3_676
H(5) H(1) 3.382 ? . 3_676
H(5) H(2) 3.345 ? . 3_676
H(5) H(11) 3.585 ? . 4_465
H(6) N(2) 3.242 ? . 4_465
H(6) N(3) 3.141 ? . 3_676
H(6) C(3) 3.430 ? . 4_465
H(6) C(4) 3.534 ? . 3_676
H(6) C(8) 2.733 ? . 4_465
H(6) C(13) 3.230 ? . 3_676
H(6) H(4) 3.450 ? . 3_676
H(6) H(9) 3.578 ? . 4_465
H(6) H(11) 2.373 ? . 4_465
H(7) N(2) 2.877 ? . 4_565
H(7) C(7) 3.102 ? . 4_565
H(7) C(8) 3.325 ? . 4_565
H(7) C(9) 2.716 ? . 4_565
H(7) H(10) 3.524 ? . 4_565
H(7) H(12) 3.378 ? . 2_657
H(7) H(12) 2.952 ? . 4_565
H(8) N(2) 2.821 ? . 2_657
H(8) N(2) 3.503 ? . 4_565
H(8) C(9) 2.998 ? . 2_657
H(8) C(9) 3.150 ? . 4_565
H(8) H(12) 2.734 ? . 2_657
H(8) H(12) 2.875 ? . 4_565
H(9) N(3) 3.354 ? . 2_646
H(9) C(4) 3.307 ? . 3_676
H(9) H(2) 3.039 ? . 3_676
H(9) H(6) 3.578 ? . 4_565
H(10) N(3) 3.161 ? . 2_647
H(10) C(2) 3.410 ? . 2_647
H(10) C(4) 3.127 ? . 2_647
H(10) C(13) 3.421 ? . 2_647
H(10) H(2) 3.458 ? . 2_647
H(10) H(7) 3.524 ? . 4_465
H(10) H(13) 3.482 ? . 4_565
H(11) N(3) 2.705 ? . 2_646
H(11) C(1) 3.313 ? . 4_565
H(11) C(13) 2.940 ? . 2_646
H(11) H(2) 3.237 ? . 3_676
H(11) H(3) 3.330 ? . 4_465
H(11) H(4) 2.663 ? . 2_646
H(11) H(4) 3.179 ? . 4_465
H(11) H(5) 3.585 ? . 4_565
H(11) H(6) 2.373 ? . 4_565
H(11) H(14) 3.436 ? . 4_565
H(11) H(16) 2.949 ? . 2_647
H(12) N(2) 2.689 ? . 3_667
H(12) C(9) 2.984 ? . 3_667
H(12) C(10) 3.478 ? . 2_647
H(12) C(10) 3.323 ? . 4_465
H(12) C(11) 3.304 ? . 2_647
H(12) C(12) 2.939 ? . 2_647
H(12) C(13) 3.252 ? . 2_647
H(12) H(3) 3.056 ? . 2_647
H(12) H(4) 3.512 ? . 2_647
H(12) H(7) 3.378 ? . 2_647
H(12) H(7) 2.952 ? . 4_465
H(12) H(8) 2.734 ? . 2_647
H(12) H(8) 2.875 ? . 4_465
H(12) H(12) 2.576 ? . 3_667
H(12) H(13) 3.571 ? . 4_565
H(12) H(14) 3.485 ? . 4_565
H(12) H(16) 3.525 ? . 4_465
H(13) N(2) 3.347 ? . 4_465
H(13) C(3) 3.328 ? . 4_465
H(13) C(5) 3.172 ? . 4_465
H(13) C(7) 3.059 ? . 4_465
H(13) C(8) 3.396 ? . 4_465
H(13) C(9) 3.130 ? . 4_465
H(13) H(10) 3.482 ? . 4_465
H(13) H(12) 3.571 ? . 4_465
H(14) N(2) 2.848 ? . 4_465
H(14) C(8) 3.109 ? . 4_465
H(14) C(9) 3.150 ? . 4_465
H(14) H(11) 3.436 ? . 4_465
H(14) H(12) 3.485 ? . 4_465
H(15) C(4) 3.171 ? . 2_647
H(15) H(2) 2.628 ? . 2_647
H(15) H(4) 3.468 ? . 3_777
H(16) N(2) 2.807 ? . 2_657
H(16) C(8) 3.188 ? . 2_657
H(16) H(4) 3.387 ? . 3_777
H(16) H(11) 2.949 ? . 2_657
H(16) H(12) 3.525 ? . 4_565


#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================

_database_code_depnum_ccdc_archive 'CCDC 960767'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_update_record             
;
2013-09-13 # Formatted by publCIF

;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H94 N18 O8'
_chemical_formula_weight         1123.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.923(2)
_cell_length_b                   12.881(3)
_cell_length_c                   13.548(3)
_cell_angle_alpha                78.191(9)
_cell_angle_beta                 79.149(8)
_cell_angle_gamma                75.802(8)
_cell_volume                     1461.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_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    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9740
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10377
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5502
_reflns_number_gt                4172
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.3'
_computing_publication_material  'CrystalStructure 3.8'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1039P)²+0.4792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5502
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1916
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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
C3 C -0.0213(3) 0.94773(17) 0.19275(17) 0.0454(5) Uani 1 1 d . . .
H3A H -0.0801 0.8905 0.2246 0.055 Uiso 1 1 calc R A 1
H3B H -0.0870 1.0038 0.1480 0.055 Uiso 1 1 calc R A 1
C4 C 0.0156(3) 0.99843(17) 0.27512(18) 0.0478(5) Uani 1 1 d . B .
H4A H 0.1037 1.0347 0.2459 0.057 Uiso 1 1 calc R . .
H4B H -0.0763 1.0551 0.2948 0.057 Uiso 1 1 calc R . .
C5 C 0.2116(2) 0.90721(18) 0.3965(2) 0.0469(5) Uani 1 1 d . B .
H5A H 0.1993 0.9077 0.4706 0.056 Uiso 1 1 calc R . .
H5B H 0.2566 0.9701 0.3607 0.056 Uiso 1 1 calc R . .
C6 C 0.3268(2) 0.80341(16) 0.37277(17) 0.0398(5) Uani 1 1 d . . .
H6A H 0.4197 0.7929 0.4067 0.048 Uiso 1 1 calc R . .
H6B H 0.2773 0.7405 0.4002 0.048 Uiso 1 1 calc R . .
C7 C 0.4831(2) 0.70957(16) 0.23478(17) 0.0434(5) Uani 1 1 d . . .
H7A H 0.4410 0.6452 0.2700 0.052 Uiso 1 1 calc R . .
H7B H 0.5852 0.7029 0.2568 0.052 Uiso 1 1 calc R . .
C8 C 0.5058(3) 0.71284(19) 0.12007(19) 0.0562(6) Uani 1 1 d . B .
H8A H 0.5311 0.7833 0.0856 0.067 Uiso 1 1 calc R . .
H8B H 0.5967 0.6549 0.1016 0.067 Uiso 1 1 calc R . .
C9 C 0.3442(2) 0.59763(19) 0.08941(16) 0.0461(5) Uani 1 1 d . B .
C10 C 0.2195(3) 0.5771(3) 0.04923(18) 0.0610(7) Uani 1 1 d . . .
H10A H 0.1485 0.6357 0.0165 0.073 Uiso 1 1 calc R . .
C11 C 0.2023(3) 0.4718(3) 0.05811(19) 0.0605(7) Uani 1 1 d . . .
H11A H 0.1196 0.4613 0.0288 0.073 Uiso 1 1 calc R . .
C12 C 0.4068(2) 0.40405(19) 0.14281(17) 0.0464(5) Uani 1 1 d . . .
H12A H 0.4732 0.3430 0.1765 0.056 Uiso 1 1 calc R . .
C13 C 0.4383(2) 0.50429(17) 0.13844(16) 0.0414(5) Uani 1 1 d . . .
H13A H 0.5231 0.5105 0.1684 0.050 Uiso 1 1 calc R . .
C14 C -0.0608(2) 0.88760(15) 0.43780(15) 0.0357(4) Uani 1 1 d . B .
C15 C -0.0348(3) 0.82231(17) 0.53287(16) 0.0448(5) Uani 1 1 d . . .
H15A H 0.0687 0.7955 0.5483 0.054 Uiso 1 1 calc R . .
C16 C -0.1590(3) 0.79738(19) 0.60315(18) 0.0516(6) Uani 1 1 d . . .
H16A H -0.1369 0.7553 0.6671 0.062 Uiso 1 1 calc R . .
C17 C -0.3321(2) 0.88603(16) 0.49684(18) 0.0436(5) Uani 1 1 d . . .
H17A H -0.4368 0.9080 0.4829 0.052 Uiso 1 1 calc R . .
C18 C -0.2181(2) 0.91701(15) 0.42084(16) 0.0376(4) Uani 1 1 d . . .
H18A H -0.2450 0.9579 0.3575 0.045 Uiso 1 1 calc R . .
C20 C 0.2742(3) 0.40099(19) 0.5379(2) 0.0574(6) Uani 1 1 d . . .
H20A H 0.266(3) 0.321(2) 0.545(2) 0.060(7) Uiso 1 1 d . . .
C21 C 0.0696(3) 0.3776(2) 0.6875(2) 0.0596(7) Uani 1 1 d . . .
H21A H 0.1063 0.3031 0.6713 0.071 Uiso 1 1 calc R C .
H21B H 0.0786 0.3728 0.7601 0.071 Uiso 1 1 calc R . .
C22 C -0.0945(4) 0.4121(3) 0.6771(3) 0.0892(10) Uani 1 1 d . . .
H22A H -0.1412 0.3517 0.7177 0.107 Uiso 1 1 calc R . .
H22B H -0.1334 0.4730 0.7159 0.107 Uiso 1 1 calc R . .
C23 C 0.2049(2) 0.53003(18) 0.66049(16) 0.0455(5) Uani 1 1 d . . .
C24 C 0.3218(3) 0.58552(19) 0.6096(2) 0.0629(7) Uani 1 1 d . C .
H24A H 0.3855 0.5628 0.5500 0.075 Uiso 1 1 calc R . .
C25 C 0.3455(3) 0.67165(19) 0.64421(18) 0.0586(7) Uani 1 1 d . . .
H25A H 0.4280 0.7050 0.6076 0.070 Uiso 1 1 calc R C .
C26 C 0.1504(3) 0.6589(3) 0.77387(18) 0.0634(8) Uani 1 1 d . . .
H26A H 0.0876 0.6842 0.8326 0.076 Uiso 1 1 calc R C .
C27 C 0.1195(3) 0.5707(2) 0.74580(17) 0.0564(6) Uani 1 1 d . C .
H27A H 0.0388 0.5373 0.7853 0.068 Uiso 1 1 calc R . .
N1 N 0.3707(2) 0.69911(16) 0.08133(14) 0.0542(5) Uani 1 1 d . . .
N3 N 0.05629(19) 0.92135(13) 0.36772(13) 0.0392(4) Uani 1 1 d . . .
N4 N 0.37529(19) 0.80808(13) 0.26337(13) 0.0397(4) Uani 1 1 d . . .
H4C H 0.3063 0.8206 0.2357 0.048 Uiso 1 1 d R . .
N5 N 0.2912(2) 0.38475(18) 0.10397(15) 0.0542(5) Uani 1 1 d . . .
N6 N -0.3091(2) 0.82796(15) 0.58835(15) 0.0496(5) Uani 1 1 d . . .
N7 N 0.1774(2) 0.44320(15) 0.62650(16) 0.0526(5) Uani 1 1 d . C .
N9 N 0.2621(2) 0.71287(17) 0.72537(14) 0.0527(5) Uani 1 1 d . C .
C1A C 0.2719(6) 0.7816(4) 0.0114(3) 0.0467(11) Uani 0.662(7) 1 d P B 1
H1AA H 0.2590 0.7465 -0.0441 0.056 Uiso 0.662(7) 1 calc PR B 1
H1AB H 0.3287 0.8401 -0.0202 0.056 Uiso 0.662(7) 1 calc PR B 1
C2A C 0.1108(4) 0.8328(3) 0.0615(3) 0.0479(11) Uani 0.662(7) 1 d P B 1
H2AA H 0.0486 0.8776 0.0085 0.057 Uiso 0.662(7) 1 calc PR B 1
H2AB H 0.0559 0.7751 0.0987 0.057 Uiso 0.662(7) 1 calc PR B 1
N2A N 0.1243(6) 0.9007(4) 0.1323(4) 0.0474(11) Uani 0.662(7) 1 d P B 1
H2NA H 0.1815 0.9396 0.1022 0.057 Uiso 0.662(7) 1 d PR B 1
C1B C 0.3224(10) 0.8100(6) 0.0172(6) 0.0346(17) Uani 0.338(7) 1 d P B 2
H1BA H 0.4186 0.8359 -0.0154 0.042 Uiso 0.338(7) 1 calc PR B 2
H1BB H 0.2710 0.8005 -0.0380 0.042 Uiso 0.338(7) 1 calc PR B 2
C2B C 0.2155(8) 0.8979(5) 0.0704(5) 0.0387(18) Uani 0.338(7) 1 d P B 2
H2BA H 0.2794 0.9338 0.0994 0.046 Uiso 0.338(7) 1 calc PR B 2
H2BB H 0.1604 0.9532 0.0195 0.046 Uiso 0.338(7) 1 calc PR B 2
N2B N 0.0999(10) 0.8595(7) 0.1517(6) 0.0377(18) Uani 0.338(7) 1 d P B 2
H2NB H 0.0292 0.8449 0.1326 0.045 Uiso 0.338(7) 1 d PR B 2
C19A C 0.1943(6) 0.4369(4) 0.4367(3) 0.0366(15) Uani 0.460(8) 1 d P C 1
H19A H 0.2623 0.4008 0.3814 0.044 Uiso 0.460(8) 1 calc PR C 1
H19B H 0.0930 0.4144 0.4493 0.044 Uiso 0.460(8) 1 calc PR C 1
N8A N 0.1691(5) 0.5561(3) 0.4057(3) 0.0436(15) Uani 0.460(8) 1 d P . 1
H8AA H 0.1984 0.6000 0.4366 0.052 Uiso 0.460(8) 1 calc PR C 1
C19B C 0.2727(6) 0.4731(5) 0.4424(4) 0.0603(16) Uani 0.540(8) 1 d P C 2
H19C H 0.315(6) 0.529(4) 0.431(3) 0.048(13) Uiso 0.540(8) 1 d P C 2
N8B N 0.1283(7) 0.4993(6) 0.4083(8) 0.148(4) Uani 0.540(8) 1 d P . 2
H8BA H 0.0564 0.4624 0.4382 0.177 Uiso 0.540(8) 1 calc PR C 2
O2WA O 0.5034(6) 0.0001(4) 0.1607(3) 0.0634(11) Uani 0.596(4) 1 d P D 1
H2WA H 0.5255 0.0414 0.1948 0.076 Uiso 0.596(4) 1 d PR D 1
H2WB H 0.4639 -0.0540 0.1901 0.076 Uiso 0.596(4) 1 d PR D 1
O3WA O 0.3315(5) 0.0448(3) 0.0211(2) 0.0806(13) Uani 0.596(4) 1 d P D 1
H3WA H 0.3861 0.0312 0.0692 0.097 Uiso 0.596(4) 1 d PR D 1
H3WB H 0.3829 0.0304 -0.0358 0.097 Uiso 0.596(4) 1 d PR D 1
O4WA O 0.1291(5) 0.2418(5) 0.0597(5) 0.136(3) Uani 0.596(4) 1 d P D 1
H4WA H 0.1781 0.2847 0.0734 0.163 Uiso 0.596(4) 1 d PR D 1
H4WB H 0.1903 0.1825 0.0473 0.163 Uiso 0.596(4) 1 d PR D 1
O2WB O 0.5712(6) -0.0443(5) 0.1568(5) 0.0523(14) Uani 0.404(4) 1 d P D 2
H2WC H 0.5809 0.0086 0.1819 0.063 Uiso 0.404(4) 1 d PR D 2
H2WD H 0.6283 -0.0923 0.1949 0.063 Uiso 0.404(4) 1 d PR D 2
O3WB O 0.1635(5) 0.1944(3) -0.0808(3) 0.0562(13) Uani 0.404(4) 1 d P D 2
H3WC H 0.1907 0.1900 -0.0230 0.067 Uiso 0.404(4) 1 d PR D 2
H3WD H 0.2433 0.1498 -0.1037 0.067 Uiso 0.404(4) 1 d PR D 2
O4WB O 0.2340(6) 0.1724(3) 0.1166(3) 0.0547(12) Uani 0.404(4) 1 d P D 2
H4WC H 0.3126 0.1222 0.1304 0.066 Uiso 0.404(4) 1 d PR D 2
H4WD H 0.2512 0.2353 0.1124 0.066 Uiso 0.404(4) 1 d PR D 2
O1W O 0.5801(2) 0.12313(13) 0.26678(12) 0.0550(4) Uani 1 1 d . . .
H1WA H 0.6276 0.1722 0.2689 0.066 Uiso 1 1 d R . .
H1WB H 0.4988 0.1376 0.3100 0.066 Uiso 1 1 d R . .
H19D H 0.344(7) 0.432(5) 0.390(4) 0.073(16) Uiso 0.540(8) 1 d P C 2
H20B H 0.383(4) 0.401(3) 0.543(3) 0.097(11) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 N2A 1.464(6) . ?
C3 N2B 1.483(8) . ?
C3 C4 1.524(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.475(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.468(3) . ?
C5 C6 1.525(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.457(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.466(3) . ?
C7 C8 1.522(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.464(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.364(3) . ?
C9 C13 1.407(3) . ?
C9 C10 1.427(4) . ?
C10 C11 1.380(4) . ?
C10 H10A 0.9500 . ?
C11 N5 1.318(4) . ?
C11 H11A 0.9500 . ?
C12 N5 1.337(3) . ?
C12 C13 1.375(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 N3 1.365(3) . ?
C14 C15 1.412(3) . ?
C14 C18 1.412(3) . ?
C15 C16 1.375(3) . ?
C15 H15A 0.9500 . ?
C16 N6 1.341(3) . ?
C16 H16A 0.9500 . ?
C17 N6 1.334(3) . ?
C17 C18 1.375(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C20 C19B 1.430(6) . ?
C20 N7 1.459(3) . ?
C20 C19A 1.596(6) . ?
C20 H20A 1.03(3) . ?
C20 H20B 0.99(4) . ?
C21 C22 1.447(4) . ?
C21 N7 1.462(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N8A 1.352(5) 2_566 ?
C22 N8B 1.468(8) 2_566 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N7 1.383(3) . ?
C23 C27 1.383(3) . ?
C23 C24 1.403(3) . ?
C24 C25 1.364(4) . ?
C24 H24A 0.9500 . ?
C25 N9 1.335(3) . ?
C25 H25A 0.9500 . ?
C26 N9 1.347(4) . ?
C26 C27 1.372(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
N1 C1A 1.499(5) . ?
N1 C1B 1.521(8) . ?
N4 H4C 0.7477 . ?
C1A C2A 1.521(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A N2A 1.463(6) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A H2NB 1.1062 . ?
N2A H2NA 0.8001 . ?
N2A H2NB 1.2393 . ?
C1B C2B 1.502(10) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B N2B 1.457(10) . ?
C2B H2NA 0.7286 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
N2B H2NA 1.3946 . ?
N2B H2NB 0.8002 . ?
C19A N8A 1.479(7) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A H19D 1.36(6) . ?
N8A C22 1.352(5) 2_566 ?
N8A H8AA 0.8800 . ?
N8A H19C 1.36(5) . ?
C19B N8B 1.391(9) . ?
C19B H19C 0.87(5) . ?
C19B H19D 1.00(6) . ?
N8B C22 1.468(8) 2_566 ?
N8B H8BA 0.8800 . ?
O2WA H2WA 0.8499 . ?
O2WA H2WB 0.8501 . ?
O2WA H2WC 0.8350 . ?
O2WA H2WD 1.4799 . ?
O3WA H3WA 0.8499 . ?
O3WA H3WB 0.8501 . ?
O4WA H4WA 0.8500 . ?
O4WA H4WB 0.8500 . ?
O4WA H3WC 1.3768 . ?
O4WA H4WD 1.3881 . ?
O2WB H2WA 1.2587 . ?
O2WB H2WB 1.0052 . ?
O2WB H2WC 0.8500 . ?
O2WB H2WD 0.8500 . ?
O3WB H3WC 0.8500 . ?
O3WB H3WD 0.8500 . ?
O4WB H4WA 1.4471 . ?
O4WB H4WB 1.0550 . ?
O4WB H4WC 0.8500 . ?
O4WB H4WD 0.8500 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?

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
N2A C3 N2B 24.0(3) . . ?
N2A C3 C4 109.6(3) . . ?
N2B C3 C4 118.2(4) . . ?
N2A C3 H3A 109.8 . . ?
N2B C3 H3A 85.8 . . ?
C4 C3 H3A 109.8 . . ?
N2A C3 H3B 109.8 . . ?
N2B C3 H3B 121.5 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N3 C4 C3 114.83(17) . . ?
N3 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
N3 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
N3 C5 C6 114.78(16) . . ?
N3 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
N3 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
N4 C6 C5 111.20(18) . . ?
N4 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 C8 110.87(18) . . ?
N4 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 C7 114.57(18) . . ?
N1 C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 C13 122.4(2) . . ?
N1 C9 C10 123.1(2) . . ?
C13 C9 C10 114.5(2) . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
N5 C11 C10 125.3(2) . . ?
N5 C11 H11A 117.3 . . ?
C10 C11 H11A 117.3 . . ?
N5 C12 C13 125.8(2) . . ?
N5 C12 H12A 117.1 . . ?
C13 C12 H12A 117.1 . . ?
C12 C13 C9 119.6(2) . . ?
C12 C13 H13A 120.2 . . ?
C9 C13 H13A 120.2 . . ?
N3 C14 C15 122.95(18) . . ?
N3 C14 C18 122.13(18) . . ?
C15 C14 C18 114.91(19) . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
N6 C16 C15 125.0(2) . . ?
N6 C16 H16A 117.5 . . ?
C15 C16 H16A 117.5 . . ?
N6 C17 C18 125.9(2) . . ?
N6 C17 H17A 117.0 . . ?
C18 C17 H17A 117.0 . . ?
C17 C18 C14 119.44(19) . . ?
C17 C18 H18A 120.3 . . ?
C14 C18 H18A 120.3 . . ?
C19B C20 N7 116.9(3) . . ?
C19B C20 C19A 36.1(3) . . ?
N7 C20 C19A 114.0(2) . . ?
C19B C20 H20A 122.2(15) . . ?
N7 C20 H20A 107.1(15) . . ?
C19A C20 H20A 92.9(15) . . ?
C19B C20 H20B 94(2) . . ?
N7 C20 H20B 106(2) . . ?
C19A C20 H20B 126(2) . . ?
H20A C20 H20B 108(3) . . ?
C22 C21 N7 118.6(2) . . ?
C22 C21 H21A 107.7 . . ?
N7 C21 H21A 107.7 . . ?
C22 C21 H21B 107.7 . . ?
N7 C21 H21B 107.7 . . ?
H21A C21 H21B 107.1 . . ?
N8A C22 C21 132.0(4) 2_566 . ?
N8A C22 N8B 36.3(3) 2_566 2_566 ?
C21 C22 N8B 113.8(4) . 2_566 ?
N8A C22 H22A 104.3 2_566 . ?
C21 C22 H22A 104.3 . . ?
N8B C22 H22A 138.4 2_566 . ?
N8A C22 H22B 104.3 2_566 . ?
C21 C22 H22B 104.3 . . ?
N8B C22 H22B 81.3 2_566 . ?
H22A C22 H22B 105.6 . . ?
N7 C23 C27 123.5(2) . . ?
N7 C23 C24 122.3(2) . . ?
C27 C23 C24 114.2(2) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
N9 C25 C24 125.3(2) . . ?
N9 C25 H25A 117.4 . . ?
C24 C25 H25A 117.4 . . ?
N9 C26 C27 125.7(2) . . ?
N9 C26 H26A 117.2 . . ?
C27 C26 H26A 117.2 . . ?
C26 C27 C23 120.5(2) . . ?
C26 C27 H27A 119.7 . . ?
C23 C27 H27A 119.7 . . ?
C9 N1 C8 119.77(19) . . ?
C9 N1 C1A 111.9(3) . . ?
C8 N1 C1A 126.9(3) . . ?
C9 N1 C1B 136.8(4) . . ?
C8 N1 C1B 101.3(4) . . ?
C1A N1 C1B 25.6(3) . . ?
C14 N3 C5 119.86(18) . . ?
C14 N3 C4 118.90(17) . . ?
C5 N3 C4 118.94(18) . . ?
C6 N4 C7 114.16(17) . . ?
C6 N4 H4C 111.2 . . ?
C7 N4 H4C 109.2 . . ?
C11 N5 C12 114.9(2) . . ?
C17 N6 C16 114.5(2) . . ?
C23 N7 C20 121.40(19) . . ?
C23 N7 C21 121.3(2) . . ?
C20 N7 C21 116.4(2) . . ?
C25 N9 C26 113.2(2) . . ?
N1 C1A C2A 115.2(3) . . ?
N1 C1A H1AA 108.5 . . ?
C2A C1A H1AA 108.5 . . ?
N1 C1A H1AB 108.5 . . ?
C2A C1A H1AB 108.5 . . ?
H1AA C1A H1AB 107.5 . . ?
N2A C2A C1A 110.3(4) . . ?
N2A C2A H2AA 109.6 . . ?
C1A C2A H2AA 109.6 . . ?
N2A C2A H2AB 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.1 . . ?
N2A C2A H2NB 55.6 . . ?
C1A C2A H2NB 148.1 . . ?
H2AA C2A H2NB 102.3 . . ?
H2AB C2A H2NB 59.7 . . ?
C2A N2A C3 116.3(4) . . ?
C2A N2A H2NA 106.9 . . ?
C3 N2A H2NA 118.9 . . ?
C2A N2A H2NB 47.5 . . ?
C3 N2A H2NB 73.3 . . ?
H2NA N2A H2NB 150.4 . . ?
C2B C1B N1 117.5(5) . . ?
C2B C1B H1BA 107.9 . . ?
N1 C1B H1BA 107.9 . . ?
C2B C1B H1BB 107.9 . . ?
N1 C1B H1BB 107.9 . . ?
H1BA C1B H1BB 107.2 . . ?
N2B C2B C1B 114.0(6) . . ?
N2B C2B H2NA 70.5 . . ?
C1B C2B H2NA 165.1 . . ?
N2B C2B H2BA 108.7 . . ?
C1B C2B H2BA 108.7 . . ?
H2NA C2B H2BA 57.1 . . ?
N2B C2B H2BB 108.7 . . ?
C1B C2B H2BB 108.7 . . ?
H2NA C2B H2BB 81.8 . . ?
H2BA C2B H2BB 107.6 . . ?
C2B N2B C3 114.0(6) . . ?
C2B N2B H2NA 29.5 . . ?
C3 N2B H2NA 86.8 . . ?
C2B N2B H2NB 114.7 . . ?
C3 N2B H2NB 85.0 . . ?
H2NA N2B H2NB 126.1 . . ?
N8A C19A C20 109.7(4) . . ?
N8A C19A H19A 109.7 . . ?
C20 C19A H19A 109.7 . . ?
N8A C19A H19B 109.7 . . ?
C20 C19A H19B 109.7 . . ?
H19A C19A H19B 108.2 . . ?
N8A C19A H19D 87(2) . . ?
C20 C19A H19D 83(2) . . ?
H19A C19A H19D 44.6 . . ?
H19B C19A H19D 152.6 . . ?
C22 N8A C19A 110.2(4) 2_566 . ?
C22 N8A H8AA 124.9 2_566 . ?
C19A N8A H8AA 124.9 . . ?
C22 N8A H19C 141(2) 2_566 . ?
C19A N8A H19C 77(2) . . ?
H8AA N8A H19C 61.4 . . ?
N8B C19B C20 112.9(6) . . ?
N8B C19B H19C 112(3) . . ?
C20 C19B H19C 121(3) . . ?
N8B C19B H19D 104(3) . . ?
C20 C19B H19D 107(3) . . ?
H19C C19B H19D 98(4) . . ?
C19B N8B C22 120.7(6) . 2_566 ?
C19B N8B H8BA 119.7 . . ?
C22 N8B H8BA 119.7 2_566 . ?
H2WA O2WA H2WB 121.2 . . ?
H2WA O2WA H2WC 41.0 . . ?
H2WB O2WA H2WC 117.9 . . ?
H2WA O2WA H2WD 92.7 . . ?
H2WB O2WA H2WD 70.4 . . ?
H2WC O2WA H2WD 57.6 . . ?
H3WA O3WA H3WB 114.5 . . ?
H4WA O4WA H4WB 111.6 . . ?
H4WA O4WA H3WC 118.5 . . ?
H4WB O4WA H3WC 41.9 . . ?
H4WA O4WA H4WD 42.1 . . ?
H4WB O4WA H4WD 77.6 . . ?
H3WC O4WA H4WD 107.3 . . ?
H2WA O2WB H2WB 80.9 . . ?
H2WA O2WB H2WC 23.8 . . ?
H2WB O2WB H2WC 101.9 . . ?
H2WA O2WB H2WD 109.8 . . ?
H2WB O2WB H2WD 101.3 . . ?
H2WC O2WB H2WD 94.6 . . ?
H3WC O3WB H3WD 96.3 . . ?
H4WA O4WB H4WB 66.2 . . ?
H4WA O4WB H4WC 146.8 . . ?
H4WB O4WB H4WC 120.7 . . ?
H4WA O4WB H4WD 38.8 . . ?
H4WB O4WB H4WD 99.9 . . ?
H4WC O4WB H4WD 112.5 . . ?
H1WA O1W H1WB 101.7 . . ?

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
N2A C3 C4 N3 -82.5(3) . . . . ?
N2B C3 C4 N3 -57.9(5) . . . . ?
N3 C5 C6 N4 70.4(2) . . . . ?
N4 C7 C8 N1 -71.7(2) . . . . ?
N1 C9 C10 C11 178.4(2) . . . . ?
C13 C9 C10 C11 -1.6(3) . . . . ?
C9 C10 C11 N5 1.7(4) . . . . ?
N5 C12 C13 C9 -0.1(3) . . . . ?
N1 C9 C13 C12 -179.09(19) . . . . ?
C10 C9 C13 C12 0.9(3) . . . . ?
N3 C14 C15 C16 175.37(19) . . . . ?
C18 C14 C15 C16 -3.8(3) . . . . ?
C14 C15 C16 N6 2.1(3) . . . . ?
N6 C17 C18 C14 -0.7(3) . . . . ?
N3 C14 C18 C17 -176.04(17) . . . . ?
C15 C14 C18 C17 3.1(3) . . . . ?
N7 C21 C22 N8A 48.2(6) . . . 2_566 ?
N7 C21 C22 N8B 10.1(6) . . . 2_566 ?
N7 C23 C24 C25 179.4(2) . . . . ?
C27 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 N9 -1.5(4) . . . . ?
N9 C26 C27 C23 -0.7(4) . . . . ?
N7 C23 C27 C26 -178.3(2) . . . . ?
C24 C23 C27 C26 0.8(3) . . . . ?
C13 C9 N1 C8 3.1(3) . . . . ?
C10 C9 N1 C8 -176.92(19) . . . . ?
C13 C9 N1 C1A 170.5(2) . . . . ?
C10 C9 N1 C1A -9.5(3) . . . . ?
C13 C9 N1 C1B 162.9(5) . . . . ?
C10 C9 N1 C1B -17.1(6) . . . . ?
C7 C8 N1 C9 -80.2(3) . . . . ?
C7 C8 N1 C1A 114.5(3) . . . . ?
C7 C8 N1 C1B 113.8(3) . . . . ?
C15 C14 N3 C5 -11.2(3) . . . . ?
C18 C14 N3 C5 167.84(17) . . . . ?
C15 C14 N3 C4 -173.84(17) . . . . ?
C18 C14 N3 C4 5.2(3) . . . . ?
C6 C5 N3 C14 94.0(2) . . . . ?
C6 C5 N3 C4 -103.4(2) . . . . ?
C3 C4 N3 C14 -78.6(2) . . . . ?
C3 C4 N3 C5 118.6(2) . . . . ?
C5 C6 N4 C7 -178.45(16) . . . . ?
C8 C7 N4 C6 170.17(17) . . . . ?
C10 C11 N5 C12 -0.8(3) . . . . ?
C13 C12 N5 C11 0.0(3) . . . . ?
C18 C17 N6 C16 -1.3(3) . . . . ?
C15 C16 N6 C17 0.5(3) . . . . ?
C27 C23 N7 C20 -177.9(2) . . . . ?
C24 C23 N7 C20 3.0(3) . . . . ?
C27 C23 N7 C21 -9.1(3) . . . . ?
C24 C23 N7 C21 171.8(2) . . . . ?
C19B C20 N7 C23 -62.8(4) . . . . ?
C19A C20 N7 C23 -102.9(3) . . . . ?
C19B C20 N7 C21 127.8(3) . . . . ?
C19A C20 N7 C21 87.8(3) . . . . ?
C22 C21 N7 C23 87.3(3) . . . . ?
C22 C21 N7 C20 -103.4(3) . . . . ?
C24 C25 N9 C26 1.5(4) . . . . ?
C27 C26 N9 C25 -0.4(4) . . . . ?
C9 N1 C1A C2A 87.4(4) . . . . ?
C8 N1 C1A C2A -106.3(4) . . . . ?
C1B N1 C1A C2A -104.6(10) . . . . ?
N1 C1A C2A N2A 67.6(4) . . . . ?
C1A C2A N2A C3 -174.9(3) . . . . ?
N2B C3 N2A C2A 54.3(10) . . . . ?
C4 C3 N2A C2A 169.9(3) . . . . ?
C9 N1 C1B C2B 111.9(6) . . . . ?
C8 N1 C1B C2B -85.9(7) . . . . ?
C1A N1 C1B C2B 95.5(12) . . . . ?
N1 C1B C2B N2B -35.7(9) . . . . ?
C1B C2B N2B C3 -170.6(6) . . . . ?
N2A C3 N2B C2B -9.8(7) . . . . ?
C4 C3 N2B C2B -84.3(6) . . . . ?
C19B C20 C19A N8A -39.3(5) . . . . ?
N7 C20 C19A N8A 64.0(4) . . . . ?
C20 C19A N8A C22 -177.0(3) . . . 2_566 ?
N7 C20 C19B N8B -66.3(7) . . . . ?
C19A C20 C19B N8B 28.3(6) . . . . ?
C20 C19B N8B C22 168.0(6) . . . 2_566 ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.044

_database_code_depnum_ccdc_archive 'CCDC 960768'
