data_global
_audit_creation_method                  'APEX3 v2017.3-0'

_publ_requested_journal                 tbd

_publ_contact_author_name               'Christopher B. Gorman'
_publ_contact_author_address            
;

Department of Chemistry
NC State University
2620 Yarbrough Drive
Box 8204
Raleigh, NC 27695
;
_publ_contact_author_email              cbgorman@ncsu.edu
_publ_contact_author_fax                ?
_publ_contact_author_phone              ?
loop_
    _publ_author_name
    _publ_author_address
    'Roger D. Sommer' 
;

North Carolina State University
Department of Chemistry
Raleigh, NC 27695
;
    'Rosa Garcia' 
;

North Carolina State University
Department of Chemistry
Raleigh, NC 27695
;

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_rds756
_chemical_name_systematic               ?
_chemical_name_common                   RCG-0193a-2
_chemical_formula_moiety               'C28 H30 N4, 0.141(H2 O)'
_chemical_formula_sum                   'C28 H30.28 N4 O0.14'
_chemical_formula_iupac                 ?
_chemical_formula_weight                425.09

_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                          21.0773(14)
_cell_length_b                          6.9231(5)
_cell_length_c                          16.9633(11)
_cell_angle_alpha                       90
_cell_angle_beta                        101.741(2)
_cell_angle_gamma                       90
_cell_volume                            2423.5(3)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           148
_cell_measurement_theta_min             2.8031
_cell_measurement_theta_max             30.3799
_cell_measurement_temperature           100.(2)

_exptl_crystal_description              block
_exptl_crystal_colour                   orange
_exptl_crystal_size_max                 0.247
_exptl_crystal_size_mid                 0.138
_exptl_crystal_size_min                 0.130
_exptl_crystal_density_diffrn           1.165
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    910

_exptl_absorpt_coefficient_mu           0.070
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min         0.91
_exptl_absorpt_correction_T_max         0.99

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100.(2)

_diffrn_source                          'fine-focus sealed tube'
_diffrn_source_type                     ?

_diffrn_radiation_type                  MoK\a
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         graphite

_diffrn_measurement_device_type         'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method              'phi and omega scans'

_diffrn_detector_area_resol_mean        8.3333

_diffrn_reflns_number                   29499
_diffrn_reflns_av_R_equivalents         0.0382
_diffrn_reflns_av_unetI/netI            0.0339
_diffrn_reflns_theta_min                1.97
_diffrn_reflns_theta_max                28.28
_diffrn_reflns_theta_full               28.28
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full    0.999
_diffrn_reflns_limit_h_min              -28
_diffrn_reflns_limit_h_max              26
_diffrn_reflns_limit_k_min              -9
_diffrn_reflns_limit_k_max              9
_diffrn_reflns_limit_l_min              -22
_diffrn_reflns_limit_l_max              22

_refine_special_details                 
;
Residual peak of 1.6 e⁻/Å³ in void suspected to be water based on 
recrystallization method (acetone, slow evap)
Refined occupancy of 0.141. suspected H-bond to N4 of neighboring molecule. 
Water treated as rigid group.
;

_reflns_number_total                    6027
_reflns_number_gt                       4510
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0648
_refine_ls_R_factor_gt                  0.0420
_refine_ls_wR_factor_gt                 0.1000
_refine_ls_wR_factor_ref                0.1110
_refine_ls_goodness_of_fit_ref          1.023
_refine_ls_restrained_S_all             1.023
_refine_ls_number_reflns                6027
_refine_ls_number_parameters            308
_refine_ls_number_restraints            0
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           mixed
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0525P)²+0.6347P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          mixed
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.298
_refine_diff_density_min                -0.220
_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              
    'Bruker Instrument Service v2013.12.0.0'
_computing_cell_refinement              'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction               'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution           ?
_computing_structure_refinement         'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics           'shelXle (C.B. Huebschle, rev 833)'
_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
    O O1S 0.6439(4) 0.2396(11) 0.5202(5) 0.0355(17) Uiso d . P G 0.1406 . .
    H H1SA 0.653167 0.294479 0.477779 0.053 Uiso d U P G 0.1406 . .
    H H1SB 0.634846 0.118435 0.509958 0.053 Uiso d U P G 0.1406 . .
    N N1 0.33876(5) 0.25937(17) 0.44146(6) 0.0203(2) Uani d . . . 1 . .
    H H1 0.3547(8) 0.341(2) 0.4797(10) 0.03 Uiso d U . . 1 . .
    N N2 0.51632(5) 0.08321(14) 0.24381(6) 0.0144(2) Uani d . . . 1 . .
    H H2 0.5014(7) 0.103(2) 0.1915(9) 0.022 Uiso d U . . 1 . .
    N N3 0.48843(5) 0.31952(16) 0.56810(6) 0.0217(2) Uani d . . . 1 . .
    N N4 0.36373(5) -0.00274(15) 0.11652(6) 0.0206(2) Uani d . . . 1 . .
    C C1 0.44754(6) 0.21903(16) 0.42018(7) 0.0132(2) Uani d . . . 1 . .
    C C2 0.38016(6) 0.20627(16) 0.39087(7) 0.0143(2) Uani d . . . 1 . .
    C C3 0.36045(6) 0.14589(16) 0.31135(7) 0.0142(2) Uani d . . . 1 . .
    H H3 0.315528 0.13517 0.288579 0.017 Uiso calc U . R 1 . .
    C C4 0.40579(6) 0.10098(15) 0.26474(6) 0.0128(2) Uani d . . . 1 . .
    C C5 0.47338(6) 0.11913(15) 0.29367(6) 0.0125(2) Uani d . . . 1 . .
    C C6 0.49285(6) 0.18207(16) 0.37313(7) 0.0130(2) Uani d . . . 1 . .
    H H6 0.537634 0.19979 0.395221 0.016 Uiso calc U . R 1 . .
    C C7 0.47100(6) 0.27605(17) 0.50219(7) 0.0146(2) Uani d . . . 1 . .
    C C8 0.38209(6) 0.04126(16) 0.18255(7) 0.0139(2) Uani d . . . 1 . .
    C C9 0.27074(6) 0.24574(18) 0.42435(7) 0.0174(3) Uani d . . . 1 . .
    C C10 0.23806(6) 0.08432(18) 0.38726(7) 0.0203(3) Uani d . . . 1 . .
    H H10 0.261863 -0.020346 0.371522 0.024 Uiso calc U . R 1 . .
    C C11 0.17118(6) 0.07585(19) 0.37326(8) 0.0216(3) Uani d . . . 1 . .
    H H11 0.149846 -0.034134 0.346702 0.026 Uiso calc U . R 1 . .
    C C12 0.13397(6) 0.22332(19) 0.39683(7) 0.0203(3) Uani d . . . 1 . .
    C C13 0.16750(6) 0.38078(19) 0.43604(8) 0.0226(3) Uani d . . . 1 . .
    H H13 0.143849 0.482507 0.454237 0.027 Uiso calc U . R 1 . .
    C C14 0.23460(6) 0.39307(19) 0.44926(7) 0.0210(3) Uani d . . . 1 . .
    H H14 0.255988 0.503249 0.475583 0.025 Uiso calc U . R 1 . .
    C C15 0.05972(6) 0.2095(2) 0.37678(8) 0.0256(3) Uani d . . . 1 . .
    C C16 0.03774(7) 0.0147(3) 0.40507(9) 0.0353(4) Uani d . . . 1 . .
    H H16A 0.055832 -0.090367 0.377792 0.053 Uiso calc U . R 1 . .
    H H16B -0.009683 0.00752 0.392082 0.053 Uiso calc U . R 1 . .
    H H16C 0.053022 0.002501 0.463406 0.053 Uiso calc U . R 1 . .
    C C17 0.03738(7) 0.2247(2) 0.28496(8) 0.0302(3) Uani d . . . 1 . .
    H H17A 0.052696 0.346837 0.266317 0.045 Uiso calc U . R 1 . .
    H H17B -0.010055 0.220505 0.270805 0.045 Uiso calc U . R 1 . .
    H H17C 0.055245 0.116588 0.259193 0.045 Uiso calc U . R 1 . .
    C C18 0.02791(8) 0.3723(3) 0.41568(11) 0.0484(5) Uani d . . . 1 . .
    H H18A 0.041852 0.36501 0.474355 0.073 Uiso calc U . R 1 . .
    H H18B -0.019313 0.359133 0.400944 0.073 Uiso calc U . R 1 . .
    H H18C 0.040805 0.497154 0.396695 0.073 Uiso calc U . R 1 . .
    C C19 0.58428(6) 0.07363(15) 0.26718(7) 0.0129(2) Uani d . . . 1 . .
    C C20 0.61596(6) -0.00591(16) 0.34044(7) 0.0144(2) Uani d . . . 1 . .
    H H20 0.5913 -0.05579 0.376897 0.017 Uiso calc U . R 1 . .
    C C21 0.68280(6) -0.01250(17) 0.36021(7) 0.0164(2) Uani d . . . 1 . .
    H H21 0.703151 -0.064522 0.410882 0.02 Uiso calc U . R 1 . .
    C C22 0.72158(6) 0.05483(17) 0.30815(7) 0.0161(2) Uani d . . . 1 . .
    C C23 0.68914(6) 0.12511(17) 0.23357(7) 0.0159(2) Uani d . . . 1 . .
    H H23 0.713669 0.166807 0.195547 0.019 Uiso calc U . R 1 . .
    C C24 0.62210(6) 0.13558(16) 0.21362(7) 0.0145(2) Uani d . . . 1 . .
    H H24 0.601649 0.185773 0.16265 0.017 Uiso calc U . R 1 . .
    C C25 0.79542(6) 0.0508(2) 0.33446(8) 0.0220(3) Uani d . . . 1 . .
    C C26 0.81533(7) 0.1664(3) 0.41301(9) 0.0349(4) Uani d . . . 1 . .
    H H26A 0.798104 0.298022 0.404825 0.052 Uiso calc U . R 1 . .
    H H26B 0.8627 0.171375 0.428464 0.052 Uiso calc U . R 1 . .
    H H26C 0.797855 0.103615 0.455801 0.052 Uiso calc U . R 1 . .
    C C27 0.82887(7) 0.1426(2) 0.27171(9) 0.0323(3) Uani d . . . 1 . .
    H H27A 0.817296 0.071056 0.22097 0.048 Uiso calc U . R 1 . .
    H H27B 0.875943 0.138484 0.291049 0.048 Uiso calc U . R 1 . .
    H H27C 0.814798 0.277222 0.262897 0.048 Uiso calc U . R 1 . .
    C C28 0.81885(7) -0.1589(2) 0.34822(11) 0.0373(4) Uani d . . . 1 . .
    H H28A 0.797806 -0.219497 0.388406 0.056 Uiso calc U . R 1 . .
    H H28B 0.865941 -0.160405 0.367579 0.056 Uiso calc U . R 1 . .
    H H28C 0.807754 -0.2306 0.29747 0.056 Uiso calc U . R 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
    O1S H1SA . 0.8705 ?
    O1S H1SB . 0.8701 ?
    N1 C2 . 1.3919(15) ?
    N1 C9 . 1.4070(16) ?
    N1 H1 . 0.876(17) ?
    N2 C5 . 1.3811(15) ?
    N2 C19 . 1.4081(15) ?
    N2 H2 . 0.889(15) ?
    N3 C7 . 1.1438(15) ?
    N4 C8 . 1.1492(15) ?
    C1 C6 . 1.3874(16) ?
    C1 C2 . 1.4088(16) ?
    C1 C7 . 1.4338(15) ?
    C2 C3 . 1.3924(15) ?
    C3 C4 . 1.3938(16) ?
    C3 H3 . 0.95 ?
    C4 C5 . 1.4147(16) ?
    C4 C8 . 1.4426(15) ?
    C5 C6 . 1.3965(15) ?
    C6 H6 . 0.95 ?
    C9 C14 . 1.3893(17) ?
    C9 C10 . 1.3938(17) ?
    C10 C11 . 1.3823(18) ?
    C10 H10 . 0.95 ?
    C11 C12 . 1.3946(18) ?
    C11 H11 . 0.95 ?
    C12 C13 . 1.3925(18) ?
    C12 C15 . 1.5353(18) ?
    C13 C14 . 1.3887(18) ?
    C13 H13 . 0.95 ?
    C14 H14 . 0.95 ?
    C15 C18 . 1.528(2) ?
    C15 C16 . 1.534(2) ?
    C15 C17 . 1.5364(19) ?
    C16 H16A . 0.98 ?
    C16 H16B . 0.98 ?
    C16 H16C . 0.98 ?
    C17 H17A . 0.98 ?
    C17 H17B . 0.98 ?
    C17 H17C . 0.98 ?
    C18 H18A . 0.98 ?
    C18 H18B . 0.98 ?
    C18 H18C . 0.98 ?
    C19 C24 . 1.3926(16) ?
    C19 C20 . 1.3985(15) ?
    C20 C21 . 1.3809(17) ?
    C20 H20 . 0.95 ?
    C21 C22 . 1.3998(17) ?
    C21 H21 . 0.95 ?
    C22 C23 . 1.3974(16) ?
    C22 C25 . 1.5295(17) ?
    C23 C24 . 1.3863(17) ?
    C23 H23 . 0.95 ?
    C24 H24 . 0.95 ?
    C25 C27 . 1.5297(18) ?
    C25 C28 . 1.536(2) ?
    C25 C26 . 1.5379(19) ?
    C26 H26A . 0.98 ?
    C26 H26B . 0.98 ?
    C26 H26C . 0.98 ?
    C27 H27A . 0.98 ?
    C27 H27B . 0.98 ?
    C27 H27C . 0.98 ?
    C28 H28A . 0.98 ?
    C28 H28B . 0.98 ?
    C28 H28C . 0.98 ?

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
    H1SA O1S H1SB . . 109.4 ?
    C2 N1 C9 . . 126.54(10) ?
    C2 N1 H1 . . 115.8(11) ?
    C9 N1 H1 . . 114.6(10) ?
    C5 N2 C19 . . 126.29(10) ?
    C5 N2 H2 . . 116.2(9) ?
    C19 N2 H2 . . 114.9(9) ?
    C6 C1 C2 . . 123.23(10) ?
    C6 C1 C7 . . 117.85(10) ?
    C2 C1 C7 . . 118.92(10) ?
    N1 C2 C3 . . 125.15(11) ?
    N1 C2 C1 . . 118.64(10) ?
    C3 C2 C1 . . 116.18(10) ?
    C2 C3 C4 . . 120.85(11) ?
    C2 C3 H3 . . 119.6 ?
    C4 C3 H3 . . 119.6 ?
    C3 C4 C5 . . 122.80(10) ?
    C3 C4 C8 . . 118.01(10) ?
    C5 C4 C8 . . 119.13(10) ?
    N2 C5 C6 . . 123.15(10) ?
    N2 C5 C4 . . 120.70(10) ?
    C6 C5 C4 . . 116.09(10) ?
    C1 C6 C5 . . 120.76(11) ?
    C1 C6 H6 . . 119.6 ?
    C5 C6 H6 . . 119.6 ?
    N3 C7 C1 . . 178.35(13) ?
    N4 C8 C4 . . 178.54(13) ?
    C14 C9 C10 . . 118.35(11) ?
    C14 C9 N1 . . 119.13(11) ?
    C10 C9 N1 . . 122.42(11) ?
    C11 C10 C9 . . 120.30(12) ?
    C11 C10 H10 . . 119.9 ?
    C9 C10 H10 . . 119.9 ?
    C10 C11 C12 . . 122.21(12) ?
    C10 C11 H11 . . 118.9 ?
    C12 C11 H11 . . 118.9 ?
    C13 C12 C11 . . 116.72(11) ?
    C13 C12 C15 . . 123.37(12) ?
    C11 C12 C15 . . 119.88(11) ?
    C14 C13 C12 . . 121.76(12) ?
    C14 C13 H13 . . 119.1 ?
    C12 C13 H13 . . 119.1 ?
    C13 C14 C9 . . 120.61(12) ?
    C13 C14 H14 . . 119.7 ?
    C9 C14 H14 . . 119.7 ?
    C18 C15 C16 . . 109.05(13) ?
    C18 C15 C12 . . 112.04(12) ?
    C16 C15 C12 . . 110.16(11) ?
    C18 C15 C17 . . 108.43(13) ?
    C16 C15 C17 . . 109.13(12) ?
    C12 C15 C17 . . 107.97(11) ?
    C15 C16 H16A . . 109.5 ?
    C15 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C15 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    C15 C17 H17A . . 109.5 ?
    C15 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    C15 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    C15 C18 H18A . . 109.5 ?
    C15 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C15 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C24 C19 C20 . . 117.90(10) ?
    C24 C19 N2 . . 119.10(10) ?
    C20 C19 N2 . . 122.90(10) ?
    C21 C20 C19 . . 120.52(11) ?
    C21 C20 H20 . . 119.7 ?
    C19 C20 H20 . . 119.7 ?
    C20 C21 C22 . . 122.26(11) ?
    C20 C21 H21 . . 118.9 ?
    C22 C21 H21 . . 118.9 ?
    C23 C22 C21 . . 116.49(11) ?
    C23 C22 C25 . . 123.50(11) ?
    C21 C22 C25 . . 120.01(10) ?
    C24 C23 C22 . . 121.73(11) ?
    C24 C23 H23 . . 119.1 ?
    C22 C23 H23 . . 119.1 ?
    C23 C24 C19 . . 120.99(10) ?
    C23 C24 H24 . . 119.5 ?
    C19 C24 H24 . . 119.5 ?
    C22 C25 C27 . . 112.02(10) ?
    C22 C25 C28 . . 109.77(11) ?
    C27 C25 C28 . . 108.62(12) ?
    C22 C25 C26 . . 108.98(11) ?
    C27 C25 C26 . . 107.66(12) ?
    C28 C25 C26 . . 109.74(12) ?
    C25 C26 H26A . . 109.5 ?
    C25 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    C25 C26 H26C . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    C25 C27 H27A . . 109.5 ?
    C25 C27 H27B . . 109.5 ?
    H27A C27 H27B . . 109.5 ?
    C25 C27 H27C . . 109.5 ?
    H27A C27 H27C . . 109.5 ?
    H27B C27 H27C . . 109.5 ?
    C25 C28 H28A . . 109.5 ?
    C25 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    C25 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?

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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C9 N1 C2 C3 . . . . 6.0(2) ?
    C9 N1 C2 C1 . . . . -176.10(11) ?
    C6 C1 C2 N1 . . . . -175.57(11) ?
    C7 C1 C2 N1 . . . . 3.33(16) ?
    C6 C1 C2 C3 . . . . 2.53(17) ?
    C7 C1 C2 C3 . . . . -178.57(10) ?
    N1 C2 C3 C4 . . . . 178.12(11) ?
    C1 C2 C3 C4 . . . . 0.17(16) ?
    C2 C3 C4 C5 . . . . -2.00(17) ?
    C2 C3 C4 C8 . . . . -179.37(10) ?
    C19 N2 C5 C6 . . . . 10.73(17) ?
    C19 N2 C5 C4 . . . . -171.96(10) ?
    C3 C4 C5 N2 . . . . -176.36(10) ?
    C8 C4 C5 N2 . . . . 0.98(16) ?
    C3 C4 C5 C6 . . . . 1.13(16) ?
    C8 C4 C5 C6 . . . . 178.48(10) ?
    C2 C1 C6 C5 . . . . -3.45(17) ?
    C7 C1 C6 C5 . . . . 177.64(10) ?
    N2 C5 C6 C1 . . . . 178.94(10) ?
    C4 C5 C6 C1 . . . . 1.51(16) ?
    C2 N1 C9 C14 . . . . -140.67(13) ?
    C2 N1 C9 C10 . . . . 43.12(18) ?
    C14 C9 C10 C11 . . . . 2.34(18) ?
    N1 C9 C10 C11 . . . . 178.58(11) ?
    C9 C10 C11 C12 . . . . -1.54(19) ?
    C10 C11 C12 C13 . . . . -0.44(19) ?
    C10 C11 C12 C15 . . . . 177.66(12) ?
    C11 C12 C13 C14 . . . . 1.62(19) ?
    C15 C12 C13 C14 . . . . -176.41(12) ?
    C12 C13 C14 C9 . . . . -0.82(19) ?
    C10 C9 C14 C13 . . . . -1.19(18) ?
    N1 C9 C14 C13 . . . . -177.56(11) ?
    C13 C12 C15 C18 . . . . -8.56(19) ?
    C11 C12 C15 C18 . . . . 173.48(14) ?
    C13 C12 C15 C16 . . . . -130.14(14) ?
    C11 C12 C15 C16 . . . . 51.90(16) ?
    C13 C12 C15 C17 . . . . 110.78(14) ?
    C11 C12 C15 C17 . . . . -67.19(16) ?
    C5 N2 C19 C24 . . . . -146.83(11) ?
    C5 N2 C19 C20 . . . . 36.93(17) ?
    C24 C19 C20 C21 . . . . 3.40(16) ?
    N2 C19 C20 C21 . . . . 179.69(10) ?
    C19 C20 C21 C22 . . . . -1.45(17) ?
    C20 C21 C22 C23 . . . . -1.64(17) ?
    C20 C21 C22 C25 . . . . 177.75(11) ?
    C21 C22 C23 C24 . . . . 2.78(17) ?
    C25 C22 C23 C24 . . . . -176.59(11) ?
    C22 C23 C24 C19 . . . . -0.85(17) ?
    C20 C19 C24 C23 . . . . -2.29(16) ?
    N2 C19 C24 C23 . . . . -178.72(10) ?
    C23 C22 C25 C27 . . . . 3.20(18) ?
    C21 C22 C25 C27 . . . . -176.15(12) ?
    C23 C22 C25 C28 . . . . -117.56(13) ?
    C21 C22 C25 C28 . . . . 63.09(15) ?
    C23 C22 C25 C26 . . . . 122.23(13) ?
    C21 C22 C25 C26 . . . . -57.12(15) ?

loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1 N4 4_566 0.876(17) 2.547(17) 3.3613(15) 154.9(14) ?
    N2 H2 N3 4_565 0.889(15) 2.125(15) 2.9949(14) 166.0(13) ?
    O1S H1SA N4 2_655 0.87 2.1 2.904(8) 152.6 ?



