# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1572326'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            2-BPXG
_chemical_formula_moiety         'C24 H28 N6 O2'
_chemical_formula_sum            'C24 H28 N6 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         432.52

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5865(9)
_cell_length_b                   8.2327(4)
_cell_length_c                   10.1220(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.055(2)
_cell_angle_gamma                90
_cell_volume                     1212.47(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2136
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      25.00
_cell_measurement_temperature    298.(2)

_exptl_crystal_description       rectangular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460

_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      298.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            7228
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8

_refine_special_details          
;
;

_reflns_number_total             2119
_reflns_number_gt                1453
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1522
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_number_reflns         2119
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²+0.1201P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.141
_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 0.0033 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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4244(2) 0.0712(3) 0.6817(3) 0.0891(8) Uani d . . . 1 . .
H H1 0.4501 -0.0277 0.709 0.107 Uiso calc U . R 1 . .
C C2 0.47287(18) 0.1667(3) 0.6010(3) 0.0894(8) Uani d . . . 1 . .
H H2 0.5305 0.1356 0.5763 0.107 Uiso calc U . R 1 . .
C C3 0.4337(2) 0.3088(3) 0.5584(3) 0.0886(8) Uani d . . . 1 . .
H H3 0.4636 0.3753 0.5009 0.106 Uiso calc U . R 1 . .
C C4 0.34974(17) 0.3542(3) 0.6005(2) 0.0730(7) Uani d . . . 1 . .
H H4 0.3229 0.452 0.5729 0.088 Uiso calc U . R 1 . .
C C5 0.30609(15) 0.2524(2) 0.68412(18) 0.0547(5) Uani d . . . 1 . .
C C6 0.21227(15) 0.2889(2) 0.7292(2) 0.0645(6) Uani d . . . 1 . .
H H6A 0.1662 0.2543 0.6612 0.077 Uiso calc U . R 1 . .
H H6B 0.2032 0.2269 0.8087 0.077 Uiso calc U . R 1 . .
C C7 0.24983(15) 0.5106(2) 0.87977(18) 0.0583(6) Uani d . . . 1 . .
H H7A 0.3069 0.4499 0.8885 0.07 Uiso calc U . R 1 . .
H H7B 0.2141 0.4801 0.9532 0.07 Uiso calc U . R 1 . .
C C8 0.27202(13) 0.6900(2) 0.89099(17) 0.0503(5) Uani d . . . 1 . .
C C9 0.10163(15) 0.5023(3) 0.7598(2) 0.0661(6) Uani d . . . 1 . .
H H9A 0.0959 0.6097 0.7978 0.079 Uiso calc U . R 1 . .
H H9B 0.0733 0.4256 0.8172 0.079 Uiso calc U . R 1 . .
C C10 0.05010(15) 0.4989(2) 0.6245(2) 0.0584(5) Uani d . . . 1 . .
C C11 0.09086(16) 0.5419(3) 0.5100(2) 0.0743(7) Uani d . . . 1 . .
H H11 0.1528 0.57 0.5151 0.089 Uiso calc U . R 1 . .
C C12 -0.04165(15) 0.4559(3) 0.6113(2) 0.0708(6) Uani d . . . 1 . .
H H12 -0.0709 0.4247 0.686 0.085 Uiso calc U . R 1 . .
N N1 0.34213(14) 0.1106(2) 0.72408(17) 0.0686(5) Uani d . . . 1 . .
N N2 0.19921(11) 0.46258(17) 0.75671(15) 0.0551(5) Uani d . . . 1 . .
N N3 0.26980(13) 0.77414(18) 0.78078(14) 0.0628(5) Uani d . . . 1 . .
H H3A 0.2838 0.8756 0.783 0.075 Uiso calc U . R 1 . .
H H3B 0.2544 0.7278 0.7064 0.075 Uiso calc U . R 1 . .
O O1 0.29349(11) 0.74920(17) 0.99999(12) 0.0703(5) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.342(3) ?
C1 C2 . 1.366(4) ?
C1 H1 . 0.93 ?
C2 C3 . 1.359(4) ?
C2 H2 . 0.93 ?
C3 C4 . 1.376(3) ?
C3 H3 . 0.93 ?
C4 C5 . 1.379(3) ?
C4 H4 . 0.93 ?
C5 N1 . 1.332(2) ?
C5 C6 . 1.503(3) ?
C6 N2 . 1.472(2) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C7 N2 . 1.457(2) ?
C7 C8 . 1.514(3) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 O1 . 1.227(2) ?
C8 N3 . 1.312(2) ?
C9 N2 . 1.463(3) ?
C9 C10 . 1.515(3) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 C12 . 1.382(3) ?
C10 C11 . 1.385(3) ?
C11 C12 3_566 1.378(3) ?
C11 H11 . 0.93 ?
C12 C11 3_566 1.378(3) ?
C12 H12 . 0.93 ?
N3 H3A . 0.86 ?
N3 H3B . 0.86 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 124.4(2) ?
N1 C1 H1 . . 117.8 ?
C2 C1 H1 . . 117.8 ?
C3 C2 C1 . . 117.5(3) ?
C3 C2 H2 . . 121.3 ?
C1 C2 H2 . . 121.3 ?
C2 C3 C4 . . 119.9(2) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C3 C4 C5 . . 119.0(2) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
N1 C5 C4 . . 122.0(2) ?
N1 C5 C6 . . 115.56(18) ?
C4 C5 C6 . . 122.33(19) ?
N2 C6 C5 . . 112.62(16) ?
N2 C6 H6A . . 109.1 ?
C5 C6 H6A . . 109.1 ?
N2 C6 H6B . . 109.1 ?
C5 C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.8 ?
N2 C7 C8 . . 114.92(14) ?
N2 C7 H7A . . 108.5 ?
C8 C7 H7A . . 108.5 ?
N2 C7 H7B . . 108.5 ?
C8 C7 H7B . . 108.5 ?
H7A C7 H7B . . 107.5 ?
O1 C8 N3 . . 122.97(18) ?
O1 C8 C7 . . 119.66(16) ?
N3 C8 C7 . . 117.33(16) ?
N2 C9 C10 . . 113.42(17) ?
N2 C9 H9A . . 108.9 ?
C10 C9 H9A . . 108.9 ?
N2 C9 H9B . . 108.9 ?
C10 C9 H9B . . 108.9 ?
H9A C9 H9B . . 107.7 ?
C12 C10 C11 . . 117.0(2) ?
C12 C10 C9 . . 120.50(19) ?
C11 C10 C9 . . 122.45(19) ?
C12 C11 C10 3_566 . 121.4(2) ?
C12 C11 H11 3_566 . 119.3 ?
C10 C11 H11 . . 119.3 ?
C11 C12 C10 3_566 . 121.5(2) ?
C11 C12 H12 3_566 . 119.2 ?
C10 C12 H12 . . 119.2 ?
C5 N1 C1 . . 117.2(2) ?
C7 N2 C9 . . 110.86(16) ?
C7 N2 C6 . . 111.15(15) ?
C9 N2 C6 . . 111.14(16) ?
C8 N3 H3A . . 120.0 ?
C8 N3 H3B . . 120.0 ?
H3A N3 H3B . . 120.0 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1572327'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[(2bpxg.4THP)n]'
_chemical_formula_moiety         'C24 H28 N6 O2, 4(C7 H8 N4 O2)'
_chemical_formula_sum            'C52 H60 N22 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         1153.22

_chemical_melting_point          507

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.536(16)
_cell_length_b                   11.74(2)
_cell_length_c                   12.81(2)
_cell_angle_alpha                96.84(2)
_cell_angle_beta                 93.49(2)
_cell_angle_gamma                94.57(2)
_cell_volume                     1416.(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1199
_cell_measurement_theta_min      2.5586
_cell_measurement_theta_max      24.5942
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       Needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             606

_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_T_max  0.7455

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            15263
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             4851
_reflns_number_gt                2814
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1861
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_number_reflns         4851
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.239
_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 0.0033 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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.0260(4) 0.0210(3) 0.1571(2) 0.0812(10) Uani d . . . 1 . .
H H12A -0.0506 -0.0382 0.1441 0.122 Uiso calc U . R 1 . .
H H12B 0.1088 -0.0072 0.1278 0.122 Uiso calc U . R 1 . .
H H12C 0.0016 0.087 0.1247 0.122 Uiso calc U . R 1 . .
C C2 -0.0182(3) 0.1455(2) 0.3186(2) 0.0614(7) Uani d . . . 1 . .
C C3 -0.0604(4) 0.2764(2) 0.4823(3) 0.0798(10) Uani d . . . 1 . .
H H10A -0.0889 0.2548 0.5483 0.12 Uiso calc U . R 1 . .
H H10B -0.1421 0.2894 0.4392 0.12 Uiso calc U . R 1 . .
H H10C 0.002 0.3457 0.4949 0.12 Uiso calc U . R 1 . .
C C4 0.1120(3) 0.1258(2) 0.4842(2) 0.0521(7) Uani d . . . 1 . .
C C5 0.1771(3) 0.03450(19) 0.43757(18) 0.0497(6) Uani d . . . 1 . .
C C6 0.1530(3) -0.0089(2) 0.32621(19) 0.0530(7) Uani d . . . 1 . .
C C7 0.2458(3) 0.0724(2) 0.6062(2) 0.0650(8) Uani d . . . 1 . .
H H8 0.2915 0.0672 0.6715 0.078 Uiso calc U . R 1 . .
C C8 0.6372(3) 0.0436(2) 0.0341(2) 0.0581(7) Uani d . . . 1 . .
H H00U 0.7291 0.0715 0.0576 0.07 Uiso calc U . R 1 . .
C C9 0.4220(3) 0.0575(2) -0.06866(19) 0.0564(7) Uani d . . . 1 . .
H H00T 0.3684 0.095 -0.1148 0.068 Uiso calc U . R 1 . .
C C10 0.5603(3) 0.10335(18) -0.03511(17) 0.0473(6) Uani d . . . 1 . .
C C11 0.6273(3) 0.21156(19) -0.07359(18) 0.0548(7) Uani d . . . 1 . .
H H00E 0.7059 0.1916 -0.1147 0.066 Uiso calc U . R 1 . .
H H00F 0.5586 0.2421 -0.1192 0.066 Uiso calc U . R 1 . .
C C12 0.5549(3) 0.3512(2) 0.06398(18) 0.0527(7) Uani d . . . 1 . .
H H19A 0.4853 0.2885 0.072 0.063 Uiso calc U . R 1 . .
H H19B 0.5126 0.3991 0.0163 0.063 Uiso calc U . R 1 . .
C C13 0.5913(3) 0.4232(2) 0.17201(19) 0.0517(7) Uani d . . . 1 . .
C C14 0.7698(3) 0.3961(2) -0.02361(19) 0.0569(7) Uani d . . . 1 . .
H H00C 0.7887 0.4601 0.0321 0.068 Uiso calc U . R 1 . .
H H00D 0.7186 0.4236 -0.082 0.068 Uiso calc U . R 1 . .
C C15 0.9092(3) 0.35698(19) -0.05965(18) 0.0514(7) Uani d . . . 1 . .
C C16 1.0063(3) 0.3141(2) 0.0091(2) 0.0603(7) Uani d . . . 1 . .
H H55 0.9848 0.3057 0.0777 0.072 Uiso calc U . R 1 . .
C C17 1.1347(3) 0.2841(2) -0.0262(2) 0.0698(8) Uani d . . . 1 . .
H H011 1.2005 0.2562 0.0187 0.084 Uiso calc U . R 1 . .
C C18 1.1641(4) 0.2965(2) -0.1305(2) 0.0698(8) Uani d . . . 1 . .
H H010 1.2492 0.2769 -0.1564 0.084 Uiso calc U . R 1 . .
C C19 1.0624(4) 0.3390(2) -0.1939(2) 0.0741(9) Uani d . . . 1 . .
H H013 1.082 0.3475 -0.2629 0.089 Uiso calc U . R 1 . .
C C20 0.5123(3) 0.8724(2) 0.7106(2) 0.0676(8) Uani d . . . 1 . .
H H00H 0.5572 0.882 0.7806 0.101 Uiso calc U . R 1 . .
H H00I 0.4126 0.8551 0.7137 0.101 Uiso calc U . R 1 . .
H H00J 0.5291 0.9422 0.6795 0.101 Uiso calc U . R 1 . .
C C21 0.6720(3) 0.7136(2) 0.69207(18) 0.0537(7) Uani d . . . 1 . .
C C22 0.8223(4) 0.5525(3) 0.6807(2) 0.0749(9) Uani d . . . 1 . .
H H01A 0.9048 0.6018 0.7078 0.112 Uiso calc U . R 1 . .
H H01B 0.8485 0.4912 0.6313 0.112 Uiso calc U . R 1 . .
H H01C 0.7788 0.5208 0.7378 0.112 Uiso calc U . R 1 . .
C C23 0.6802(3) 0.5870(2) 0.51657(18) 0.0503(7) Uani d . . . 1 . .
C C24 0.5762(3) 0.6568(2) 0.47782(18) 0.0470(6) Uani d . . . 1 . .
C C25 0.5247(3) 0.74656(19) 0.53991(17) 0.0471(6) Uani d . . . 1 . .
C C26 0.4202(3) 0.7407(2) 0.3851(2) 0.0606(8) Uani d . . . 1 . .
H H00Z 0.3618 0.7572 0.3291 0.073 Uiso calc U . R 1 . .
N N1 0.4281(2) 0.80091(18) 0.48375(15) 0.0569(6) Uani d . . . 1 . .
N N2 0.5065(2) 0.65453(17) 0.37771(15) 0.0564(6) Uani d . . . 1 . .
H H22 0.5168 0.6075 0.3225 0.068 Uiso calc U . R 1 . .
N N3 0.7202(2) 0.62082(17) 0.62655(15) 0.0537(6) Uani d . . . 1 . .
N N4 0.5709(2) 0.77640(17) 0.64591(14) 0.0510(6) Uani d . . . 1 . .
N N5 0.0139(3) 0.18219(17) 0.42710(18) 0.0605(6) Uani d . . . 1 . .
N N6 0.0546(2) 0.05399(17) 0.27310(16) 0.0561(6) Uani d . . . 1 . .
N N7 0.2649(3) 0.00089(18) 0.51761(15) 0.0590(6) Uani d . . . 1 . .
H H17 0.3198 -0.0538 0.512 0.071 Uiso calc U . R 1 . .
N N8 0.1543(3) 0.15165(19) 0.59035(17) 0.0655(7) Uani d . . . 1 . .
N N9 0.9363(3) 0.36889(19) -0.16135(17) 0.0678(7) Uani d . . . 1 . .
N N10 0.6787(2) 0.30237(15) 0.01588(14) 0.0482(6) Uani d . . . 1 . .
N N11 0.6942(3) 0.38924(17) 0.23573(16) 0.0614(6) Uani d . . . 1 . .
H H4A 0.714 0.4251 0.2981 0.074 Uiso calc U . R 1 . .
H H4B 0.7399 0.3318 0.2139 0.074 Uiso calc U . R 1 . .
O O1 0.5210(2) 0.50560(15) 0.19850(14) 0.0710(6) Uani d . . . 1 . .
O O2 0.7183(2) 0.73738(16) 0.78545(14) 0.0739(6) Uani d . . . 1 . .
O O3 0.7331(2) 0.50623(15) 0.46520(14) 0.0686(6) Uani d . . . 1 . .
O O4 -0.1066(2) 0.19028(17) 0.26542(17) 0.0818(7) Uani d . . . 1 . .
O O5 0.2096(2) -0.08883(16) 0.27909(14) 0.0708(6) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N6 . 1.494(4) ?
C1 H12A . 0.96 ?
C1 H12B . 0.96 ?
C1 H12C . 0.96 ?
C2 O4 . 1.240(4) ?
C2 N6 . 1.412(4) ?
C2 N5 . 1.413(4) ?
C3 N5 . 1.492(3) ?
C3 H10A . 0.96 ?
C3 H10B . 0.96 ?
C3 H10C . 0.96 ?
C4 C5 . 1.375(4) ?
C4 N8 . 1.385(4) ?
C4 N5 . 1.408(4) ?
C5 N7 . 1.397(4) ?
C5 C6 . 1.455(4) ?
C6 O5 . 1.233(3) ?
C6 N6 . 1.429(4) ?
C7 N8 . 1.350(4) ?
C7 N7 . 1.360(4) ?
C7 H8 . 0.93 ?
C8 C10 . 1.403(4) ?
C8 C9 2_655 1.404(4) ?
C8 H00U . 0.93 ?
C9 C8 2_655 1.404(4) ?
C9 C10 . 1.406(4) ?
C9 H00T . 0.93 ?
C10 C11 . 1.525(4) ?
C11 N10 . 1.499(3) ?
C11 H00E . 0.97 ?
C11 H00F . 0.97 ?
C12 N10 . 1.488(4) ?
C12 C13 . 1.539(4) ?
C12 H19A . 0.97 ?
C12 H19B . 0.97 ?
C13 O1 . 1.246(3) ?
C13 N11 . 1.354(4) ?
C14 N10 . 1.502(4) ?
C14 C15 . 1.521(4) ?
C14 H00C . 0.97 ?
C14 H00D . 0.97 ?
C15 N9 . 1.365(4) ?
C15 C16 . 1.402(4) ?
C16 C17 . 1.388(4) ?
C16 H55 . 0.93 ?
C17 C18 . 1.405(5) ?
C17 H011 . 0.93 ?
C18 C19 . 1.388(4) ?
C18 H010 . 0.93 ?
C19 N9 . 1.356(4) ?
C19 H013 . 0.93 ?
C20 N4 . 1.485(3) ?
C20 H00H . 0.96 ?
C20 H00I . 0.96 ?
C20 H00J . 0.96 ?
C21 O2 . 1.241(3) ?
C21 N4 . 1.404(4) ?
C21 N3 . 1.418(3) ?
C22 N3 . 1.499(4) ?
C22 H01A . 0.96 ?
C22 H01B . 0.96 ?
C22 H01C . 0.96 ?
C23 O3 . 1.247(3) ?
C23 N3 . 1.437(4) ?
C23 C24 . 1.439(4) ?
C24 C25 . 1.383(3) ?
C24 N2 . 1.404(4) ?
C25 N1 . 1.377(3) ?
C25 N4 . 1.396(4) ?
C26 N2 . 1.352(4) ?
C26 N1 . 1.368(3) ?
C26 H00Z . 0.93 ?
N2 H22 . 0.86 ?
N7 H17 . 0.86 ?
N11 H4A . 0.86 ?
N11 H4B . 0.86 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N6 C1 H12A . . 109.5 ?
N6 C1 H12B . . 109.5 ?
H12A C1 H12B . . 109.5 ?
N6 C1 H12C . . 109.5 ?
H12A C1 H12C . . 109.5 ?
H12B C1 H12C . . 109.5 ?
O4 C2 N6 . . 121.2(3) ?
O4 C2 N5 . . 122.0(3) ?
N6 C2 N5 . . 116.8(2) ?
N5 C3 H10A . . 109.5 ?
N5 C3 H10B . . 109.5 ?
H10A C3 H10B . . 109.5 ?
N5 C3 H10C . . 109.5 ?
H10A C3 H10C . . 109.5 ?
H10B C3 H10C . . 109.5 ?
C5 C4 N8 . . 111.9(3) ?
C5 C4 N5 . . 121.8(2) ?
N8 C4 N5 . . 126.3(2) ?
C4 C5 N7 . . 105.6(2) ?
C4 C5 C6 . . 123.0(2) ?
N7 C5 C6 . . 131.5(2) ?
O5 C6 N6 . . 121.7(2) ?
O5 C6 C5 . . 126.3(2) ?
N6 C6 C5 . . 112.0(2) ?
N8 C7 N7 . . 113.6(3) ?
N8 C7 H8 . . 123.2 ?
N7 C7 H8 . . 123.2 ?
C10 C8 C9 . 2_655 121.3(3) ?
C10 C8 H00U . . 119.4 ?
C9 C8 H00U 2_655 . 119.4 ?
C8 C9 C10 2_655 . 121.5(2) ?
C8 C9 H00T 2_655 . 119.3 ?
C10 C9 H00T . . 119.3 ?
C8 C10 C9 . . 117.2(2) ?
C8 C10 C11 . . 120.6(3) ?
C9 C10 C11 . . 122.2(2) ?
N10 C11 C10 . . 112.0(2) ?
N10 C11 H00E . . 109.2 ?
C10 C11 H00E . . 109.2 ?
N10 C11 H00F . . 109.2 ?
C10 C11 H00F . . 109.2 ?
H00E C11 H00F . . 107.9 ?
N10 C12 C13 . . 113.7(2) ?
N10 C12 H19A . . 108.8 ?
C13 C12 H19A . . 108.8 ?
N10 C12 H19B . . 108.8 ?
C13 C12 H19B . . 108.8 ?
H19A C12 H19B . . 107.7 ?
O1 C13 N11 . . 123.4(2) ?
O1 C13 C12 . . 119.0(2) ?
N11 C13 C12 . . 117.5(2) ?
N10 C14 C15 . . 113.1(2) ?
N10 C14 H00C . . 109.0 ?
C15 C14 H00C . . 109.0 ?
N10 C14 H00D . . 109.0 ?
C15 C14 H00D . . 109.0 ?
H00C C14 H00D . . 107.8 ?
N9 C15 C16 . . 121.9(3) ?
N9 C15 C14 . . 116.4(2) ?
C16 C15 C14 . . 121.6(2) ?
C17 C16 C15 . . 119.5(3) ?
C17 C16 H55 . . 120.2 ?
C15 C16 H55 . . 120.2 ?
C16 C17 C18 . . 119.1(3) ?
C16 C17 H011 . . 120.4 ?
C18 C17 H011 . . 120.4 ?
C19 C18 C17 . . 118.0(3) ?
C19 C18 H010 . . 121.0 ?
C17 C18 H010 . . 121.0 ?
N9 C19 C18 . . 124.0(3) ?
N9 C19 H013 . . 118.0 ?
C18 C19 H013 . . 118.0 ?
N4 C20 H00H . . 109.5 ?
N4 C20 H00I . . 109.5 ?
H00H C20 H00I . . 109.5 ?
N4 C20 H00J . . 109.5 ?
H00H C20 H00J . . 109.5 ?
H00I C20 H00J . . 109.5 ?
O2 C21 N4 . . 122.3(2) ?
O2 C21 N3 . . 120.9(3) ?
N4 C21 N3 . . 116.8(2) ?
N3 C22 H01A . . 109.5 ?
N3 C22 H01B . . 109.5 ?
H01A C22 H01B . . 109.5 ?
N3 C22 H01C . . 109.5 ?
H01A C22 H01C . . 109.5 ?
H01B C22 H01C . . 109.5 ?
O3 C23 N3 . . 121.5(2) ?
O3 C23 C24 . . 126.8(2) ?
N3 C23 C24 . . 111.6(2) ?
C25 C24 N2 . . 105.3(2) ?
C25 C24 C23 . . 123.2(2) ?
N2 C24 C23 . . 131.6(2) ?
N1 C25 C24 . . 111.8(2) ?
N1 C25 N4 . . 126.1(2) ?
C24 C25 N4 . . 122.1(2) ?
N2 C26 N1 . . 112.8(2) ?
N2 C26 H00Z . . 123.6 ?
N1 C26 H00Z . . 123.6 ?
C26 N1 C25 . . 103.5(2) ?
C26 N2 C24 . . 106.6(2) ?
C26 N2 H22 . . 126.7 ?
C24 N2 H22 . . 126.7 ?
C21 N3 C23 . . 126.8(2) ?
C21 N3 C22 . . 114.8(2) ?
C23 N3 C22 . . 118.4(2) ?
C25 N4 C21 . . 119.6(2) ?
C25 N4 C20 . . 120.7(2) ?
C21 N4 C20 . . 119.7(2) ?
C4 N5 C2 . . 119.6(2) ?
C4 N5 C3 . . 119.9(2) ?
C2 N5 C3 . . 120.4(2) ?
C2 N6 C6 . . 126.8(2) ?
C2 N6 C1 . . 116.1(2) ?
C6 N6 C1 . . 117.1(2) ?
C7 N7 C5 . . 106.0(2) ?
C7 N7 H17 . . 127.0 ?
C5 N7 H17 . . 127.0 ?
C7 N8 C4 . . 103.0(2) ?
C19 N9 C15 . . 117.5(2) ?
C12 N10 C11 . . 108.9(2) ?
C12 N10 C14 . . 109.8(2) ?
C11 N10 C14 . . 110.0(2) ?
C13 N11 H4A . . 120.0 ?
C13 N11 H4B . . 120.0 ?
H4A N11 H4B . . 120.0 ?

