# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_KA407_0M
_database_code_depnum_ccdc_archive 'CCDC 2183293'
loop_
_audit_author_name
_audit_author_address
'Dr. Jagadeesh Babu'
;Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H24 N6 O2, C16 H32 O2'
_chemical_formula_sum            'C41 H56 N6 O4'
_chemical_formula_weight         696.91

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.685(2)
_cell_length_b                   9.764(3)
_cell_length_c                   52.921(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3971(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6096
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      22.19

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_process_details   'SADABS, Bruker, 2016'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6579

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21363
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6975
_reflns_number_gt                4626
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+1.2343P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1488 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(8)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6975
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6540(5) 0.8280(4) 0.63915(8) 0.0433(11) Uani 1 1 d . . . . .
C2 C 0.6303(5) 0.7047(4) 0.65287(8) 0.0402(10) Uani 1 1 d . . . . .
C3 C 0.7545(5) 0.6040(4) 0.64849(8) 0.0431(11) Uani 1 1 d . . . . .
C4 C 0.8908(6) 0.7243(5) 0.61964(9) 0.0588(13) Uani 1 1 d . . . . .
H4 H 0.9774 0.7327 0.6075 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5230(5) 0.6492(4) 0.67232(8) 0.0384(10) Uani 1 1 d . . . . .
C6 C 0.8186(5) 0.3689(4) 0.66538(8) 0.0458(11) Uani 1 1 d . . . . .
H6 H 0.8306 0.3343 0.6481 0.055 Uiso 1 1 calc R U . . .
C7 C 1.0017(5) 0.3952(4) 0.67588(9) 0.0502(12) Uani 1 1 d . . . . .
H7A H 1.0619 0.4616 0.6654 0.060 Uiso 1 1 calc R U . . .
H7AB H 0.9942 0.4313 0.6929 0.060 Uiso 1 1 calc R U . . .
C8 C 1.0167(6) 0.1621(5) 0.69175(10) 0.0597(13) Uani 1 1 d . . . . .
H8A H 1.0101 0.1943 0.7091 0.072 Uiso 1 1 calc R U . . .
H8AB H 1.0867 0.0795 0.6915 0.072 Uiso 1 1 calc R U . . .
C9 C 0.8350(6) 0.1315(5) 0.68187(11) 0.0632(14) Uani 1 1 d . . . . .
H9A H 0.7788 0.0654 0.6929 0.076 Uiso 1 1 calc R U . . .
H9AB H 0.8431 0.0916 0.6651 0.076 Uiso 1 1 calc R U . . .
C10 C 0.7257(6) 0.2618(5) 0.68072(10) 0.0597(13) Uani 1 1 d . . . . .
H10A H 0.6137 0.2418 0.6731 0.072 Uiso 1 1 calc R U . . .
H10B H 0.7055 0.2959 0.6977 0.072 Uiso 1 1 calc R U . . .
C11 C 1.2196(6) 0.2306(6) 0.65887(10) 0.0632(14) Uani 1 1 d . . . . .
C12 C 1.2813(7) 0.3355(7) 0.64046(12) 0.0854(18) Uani 1 1 d . . . . .
H12 H 1.2511 0.4265 0.6433 0.102 Uiso 1 1 calc R U . . .
C13 C 1.3711(10) 0.3081(9) 0.62155(14) 0.139(3) Uani 1 1 d . . . . .
H13A H 1.4032 0.2180 0.6183 0.167 Uiso 1 1 calc R U . . .
H13B H 1.4060 0.3778 0.6107 0.167 Uiso 1 1 calc R U . . .
C14 C 0.3619(5) 0.7015(4) 0.68409(8) 0.0375(10) Uani 1 1 d . . . . .
C15 C 0.3315(5) 0.6827(4) 0.70982(8) 0.0465(11) Uani 1 1 d . . . . .
H15 H 0.4168 0.6429 0.7199 0.056 Uiso 1 1 calc R U . . .
C16 C 0.1740(6) 0.7233(5) 0.72060(9) 0.0533(12) Uani 1 1 d . . . . .
H16 H 0.1542 0.7106 0.7378 0.064 Uiso 1 1 calc R U . . .
C17 C 0.0487(5) 0.7820(4) 0.70566(9) 0.0490(12) Uani 1 1 d . . . . .
C18 C 0.0768(5) 0.8028(4) 0.68043(9) 0.0481(11) Uani 1 1 d . . . . .
H18 H -0.0087 0.8439 0.6706 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2336(5) 0.7624(4) 0.66957(8) 0.0433(11) Uani 1 1 d . . . . .
H19 H 0.2524 0.7765 0.6524 0.052 Uiso 1 1 calc R U . . .
C20 C -0.1905(5) 0.7683(5) 0.73494(9) 0.0502(12) Uani 1 1 d . . . . .
C21 C -0.2093(6) 0.6289(5) 0.73601(9) 0.0538(12) Uani 1 1 d . . . . .
H21 H -0.1563 0.5734 0.7240 0.065 Uiso 1 1 calc R U . . .
C22 C -0.3077(6) 0.5717(5) 0.75509(10) 0.0622(14) Uani 1 1 d . . . . .
H22 H -0.3203 0.4771 0.7561 0.075 Uiso 1 1 calc R U . . .
C23 C -0.3872(6) 0.6546(6) 0.77270(10) 0.0669(15) Uani 1 1 d . . . . .
H23 H -0.4549 0.6160 0.7854 0.080 Uiso 1 1 calc R U . . .
C24 C -0.3667(6) 0.7934(6) 0.77152(10) 0.0684(15) Uani 1 1 d . . . . .
H24 H -0.4189 0.8493 0.7836 0.082 Uiso 1 1 calc R U . . .
C25 C -0.2686(6) 0.8504(5) 0.75245(9) 0.0619(14) Uani 1 1 d . . . . .
H25 H -0.2555 0.9450 0.7515 0.074 Uiso 1 1 calc R U . . .
N1 N 0.7873(5) 0.8339(4) 0.62239(7) 0.0538(10) Uani 1 1 d . . . . .
N2 N 0.5568(6) 0.9410(4) 0.64103(9) 0.0545(11) Uani 1 1 d . . . . .
H1N H 0.470(6) 0.952(5) 0.6528(9) 0.061(15) Uiso 1 1 d . . . . .
H2N H 0.590(7) 1.012(6) 0.6331(11) 0.09(2) Uiso 1 1 d . . . . .
N3 N 0.8870(5) 0.6063(4) 0.63175(7) 0.0543(10) Uani 1 1 d . . . . .
N4 N 0.7225(4) 0.4990(4) 0.66433(7) 0.0461(9) Uani 1 1 d . . . . .
N5 N 0.5796(4) 0.5254(3) 0.67918(7) 0.0445(9) Uani 1 1 d . . . . .
N6 N 1.0960(4) 0.2662(4) 0.67593(7) 0.0509(10) Uani 1 1 d . . . . .
O1 O 1.2833(5) 0.1156(4) 0.65860(8) 0.0924(13) Uani 1 1 d . . . . .
O2 O -0.1056(4) 0.8347(4) 0.71528(6) 0.0745(11) Uani 1 1 d . . . . .
C26 C 0.8413(8) 1.1496(6) 0.59433(11) 0.0708(15) Uani 1 1 d . . . . .
C27 C 0.9180(9) 1.2510(6) 0.57663(13) 0.096(2) Uani 1 1 d . . . . .
H27A H 1.0348 1.2715 0.5824 0.115 Uiso 1 1 calc R U . . .
H27B H 0.9288 1.2073 0.5602 0.115 Uiso 1 1 calc R U . . .
C28 C 0.8264(8) 1.3816(6) 0.57300(11) 0.0834(17) Uani 1 1 d . . . . .
H28A H 0.8222 1.4292 0.5891 0.100 Uiso 1 1 calc R U . . .
H28B H 0.7075 1.3622 0.5680 0.100 Uiso 1 1 calc R U . . .
C29 C 0.9056(9) 1.4754(6) 0.55374(12) 0.0902(19) Uani 1 1 d . . . . .
H29A H 1.0237 1.4954 0.5591 0.108 Uiso 1 1 calc R U . . .
H29B H 0.9136 1.4254 0.5379 0.108 Uiso 1 1 calc R U . . .
C30 C 0.8181(9) 1.6078(6) 0.54846(11) 0.0894(19) Uani 1 1 d . . . . .
H30A H 0.8146 1.6599 0.5641 0.107 Uiso 1 1 calc R U . . .
H30B H 0.6986 1.5885 0.5437 0.107 Uiso 1 1 calc R U . . .
C31 C 0.8958(9) 1.6964(6) 0.52853(11) 0.092(2) Uani 1 1 d . . . . .
H31A H 1.0175 1.7094 0.5328 0.110 Uiso 1 1 calc R U . . .
H31B H 0.8923 1.6455 0.5128 0.110 Uiso 1 1 calc R U . . .
C32 C 0.8208(9) 1.8326(7) 0.52364(11) 0.093(2) Uani 1 1 d . . . . .
H32A H 0.8237 1.8835 0.5394 0.111 Uiso 1 1 calc R U . . .
H32B H 0.6993 1.8198 0.5193 0.111 Uiso 1 1 calc R U . . .
C33 C 0.9006(9) 1.9195(6) 0.50384(12) 0.095(2) Uani 1 1 d . . . . .
H33A H 1.0223 1.9311 0.5082 0.114 Uiso 1 1 calc R U . . .
H33B H 0.8972 1.8681 0.4882 0.114 Uiso 1 1 calc R U . . .
C34 C 0.8295(10) 2.0561(6) 0.49858(12) 0.098(2) Uani 1 1 d . . . . .
H34A H 0.7072 2.0444 0.4946 0.118 Uiso 1 1 calc R U . . .
H34B H 0.8353 2.1079 0.5142 0.118 Uiso 1 1 calc R U . . .
C35 C 0.9051(9) 2.1419(7) 0.47866(12) 0.096(2) Uani 1 1 d . . . . .
H35A H 0.8992 2.0904 0.4630 0.115 Uiso 1 1 calc R U . . .
H35B H 1.0275 2.1539 0.4826 0.115 Uiso 1 1 calc R U . . .
C36 C 0.8321(9) 2.2781(7) 0.47372(12) 0.099(2) Uani 1 1 d . . . . .
H36A H 0.7096 2.2657 0.4700 0.119 Uiso 1 1 calc R U . . .
H36B H 0.8385 2.3292 0.4894 0.119 Uiso 1 1 calc R U . . .
C37 C 0.9043(9) 2.3656(7) 0.45390(12) 0.100(2) Uani 1 1 d . . . . .
H37A H 0.8975 2.3152 0.4381 0.120 Uiso 1 1 calc R U . . .
H37B H 1.0268 2.3787 0.4576 0.120 Uiso 1 1 calc R U . . .
C38 C 0.8282(9) 2.5009(7) 0.44952(13) 0.104(2) Uani 1 1 d . . . . .
H38A H 0.8360 2.5500 0.4654 0.125 Uiso 1 1 calc R U . . .
H38B H 0.7054 2.4864 0.4463 0.125 Uiso 1 1 calc R U . . .
C39 C 0.8908(9) 2.5949(7) 0.42985(13) 0.100(2) Uani 1 1 d . . . . .
H39A H 1.0142 2.6092 0.4327 0.120 Uiso 1 1 calc R U . . .
H39B H 0.8793 2.5484 0.4137 0.120 Uiso 1 1 calc R U . . .
C40 C 0.8109(10) 2.7283(8) 0.42728(16) 0.134(3) Uani 1 1 d . . . . .
H40A H 0.6878 2.7128 0.4244 0.160 Uiso 1 1 calc R U . . .
H40B H 0.8209 2.7730 0.4436 0.160 Uiso 1 1 calc R U . . .
C41 C 0.8671(10) 2.8264(8) 0.40853(13) 0.115(2) Uani 1 1 d . . . . .
H41A H 0.7982 2.9081 0.4099 0.173 Uiso 1 1 calc R U . . .
H41B H 0.9874 2.8486 0.4113 0.173 Uiso 1 1 calc R U . . .
H41C H 0.8532 2.7879 0.3920 0.173 Uiso 1 1 calc R U . . .
O3 O 0.7317(6) 1.1730(4) 0.60983(8) 0.0954(14) Uani 1 1 d . . . . .
O4 O 0.9044(7) 1.0266(5) 0.59130(9) 0.1092(17) Uani 1 1 d . . . . .
H4O H 0.839(9) 0.960(7) 0.6029(13) 0.13(3) 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
C1 N2 1.336(5) . ?
C1 N1 1.356(5) . ?
C1 C2 1.418(6) . ?
C2 C3 1.390(5) . ?
C2 C5 1.426(6) . ?
C3 N4 1.347(5) . ?
C3 N3 1.349(5) . ?
C4 N3 1.319(6) . ?
C4 N1 1.341(5) . ?
C4 H4 0.9300 . ?
C5 N5 1.334(5) . ?
C5 C14 1.477(5) . ?
C6 N4 1.471(5) . ?
C6 C10 1.504(6) . ?
C6 C7 1.534(6) . ?
C6 H6 0.9800 . ?
C7 N6 1.452(5) . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C8 N6 1.451(6) . ?
C8 C9 1.521(6) . ?
C8 H8A 0.9700 . ?
C8 H8AB 0.9700 . ?
C9 C10 1.526(6) . ?
C9 H9A 0.9700 . ?
C9 H9AB 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O1 1.224(6) . ?
C11 N6 1.356(6) . ?
C11 C12 1.491(8) . ?
C12 C13 1.244(8) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9300 . ?
C13 H13B 0.9300 . ?
C14 C19 1.385(5) . ?
C14 C15 1.393(5) . ?
C15 C16 1.395(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(6) . ?
C17 O2 1.389(5) . ?
C18 C19 1.392(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.365(6) . ?
C20 C21 1.369(6) . ?
C20 O2 1.389(5) . ?
C21 C22 1.380(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N2 H1N 0.92(5) . ?
N2 H2N 0.85(6) . ?
N4 N5 1.375(4) . ?
C26 O3 1.198(6) . ?
C26 O4 1.305(7) . ?
C26 C27 1.484(7) . ?
C27 C28 1.470(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.499(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.484(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.489(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.472(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.481(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.468(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.466(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.467(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.462(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.462(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.469(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.446(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.445(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O4 H4O 1.03(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 115.9(4) . . ?
N2 C1 C2 126.2(4) . . ?
N1 C1 C2 117.9(4) . . ?
C3 C2 C1 115.3(4) . . ?
C3 C2 C5 104.4(3) . . ?
C1 C2 C5 140.1(4) . . ?
N4 C3 N3 124.0(4) . . ?
N4 C3 C2 108.0(3) . . ?
N3 C3 C2 128.0(4) . . ?
N3 C4 N1 129.1(4) . . ?
N3 C4 H4 115.4 . . ?
N1 C4 H4 115.4 . . ?
N5 C5 C2 110.7(3) . . ?
N5 C5 C14 118.1(4) . . ?
C2 C5 C14 131.1(4) . . ?
N4 C6 C10 112.5(3) . . ?
N4 C6 C7 109.2(3) . . ?
C10 C6 C7 110.9(4) . . ?
N4 C6 H6 108.0 . . ?
C10 C6 H6 108.0 . . ?
C7 C6 H6 108.0 . . ?
N6 C7 C6 108.2(3) . . ?
N6 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
N6 C7 H7AB 110.0 . . ?
C6 C7 H7AB 110.0 . . ?
H7A C7 H7AB 108.4 . . ?
N6 C8 C9 109.0(4) . . ?
N6 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N6 C8 H8AB 109.9 . . ?
C9 C8 H8AB 109.9 . . ?
H8A C8 H8AB 108.3 . . ?
C8 C9 C10 110.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9AB 109.5 . . ?
C10 C9 H9AB 109.5 . . ?
H9A C9 H9AB 108.1 . . ?
C6 C10 C9 109.9(4) . . ?
C6 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C6 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O1 C11 N6 121.5(5) . . ?
O1 C11 C12 119.7(5) . . ?
N6 C11 C12 118.8(5) . . ?
C13 C12 C11 123.6(6) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
C19 C14 C15 118.6(4) . . ?
C19 C14 C5 120.8(4) . . ?
C15 C14 C5 120.5(4) . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 O2 115.9(4) . . ?
C16 C17 O2 122.9(4) . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.6(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C25 C20 C21 120.6(5) . . ?
C25 C20 O2 116.1(4) . . ?
C21 C20 O2 123.0(4) . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 120.0(5) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C4 N1 C1 119.0(4) . . ?
C1 N2 H1N 124(3) . . ?
C1 N2 H2N 118(4) . . ?
H1N N2 H2N 117(5) . . ?
C4 N3 C3 110.5(4) . . ?
C3 N4 N5 111.0(3) . . ?
C3 N4 C6 126.1(3) . . ?
N5 N4 C6 122.8(3) . . ?
C5 N5 N4 105.9(3) . . ?
C11 N6 C8 119.9(4) . . ?
C11 N6 C7 124.8(4) . . ?
C8 N6 C7 113.5(3) . . ?
C20 O2 C17 120.1(3) . . ?
O3 C26 O4 121.4(5) . . ?
O3 C26 C27 125.7(6) . . ?
O4 C26 C27 112.9(5) . . ?
C28 C27 C26 118.1(5) . . ?
C28 C27 H27A 107.8 . . ?
C26 C27 H27A 107.8 . . ?
C28 C27 H27B 107.8 . . ?
C26 C27 H27B 107.8 . . ?
H27A C27 H27B 107.1 . . ?
C27 C28 C29 115.1(5) . . ?
C27 C28 H28A 108.5 . . ?
C29 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
C29 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C28 118.4(5) . . ?
C30 C29 H29A 107.7 . . ?
C28 C29 H29A 107.7 . . ?
C30 C29 H29B 107.7 . . ?
C28 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
C29 C30 C31 117.2(6) . . ?
C29 C30 H30A 108.0 . . ?
C31 C30 H30A 108.0 . . ?
C29 C30 H30B 108.0 . . ?
C31 C30 H30B 108.0 . . ?
H30A C30 H30B 107.2 . . ?
C32 C31 C30 119.5(6) . . ?
C32 C31 H31A 107.5 . . ?
C30 C31 H31A 107.5 . . ?
C32 C31 H31B 107.5 . . ?
C30 C31 H31B 107.5 . . ?
H31A C31 H31B 107.0 . . ?
C31 C32 C33 118.7(6) . . ?
C31 C32 H32A 107.6 . . ?
C33 C32 H32A 107.6 . . ?
C31 C32 H32B 107.6 . . ?
C33 C32 H32B 107.6 . . ?
H32A C32 H32B 107.1 . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33A 107.3 . . ?
C32 C33 H33A 107.3 . . ?
C34 C33 H33B 107.3 . . ?
C32 C33 H33B 107.3 . . ?
H33A C33 H33B 106.9 . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34A 107.2 . . ?
C33 C34 H34A 107.2 . . ?
C35 C34 H34B 107.2 . . ?
C33 C34 H34B 107.2 . . ?
H34A C34 H34B 106.8 . . ?
C34 C35 C36 119.7(6) . . ?
C34 C35 H35A 107.4 . . ?
C36 C35 H35A 107.4 . . ?
C34 C35 H35B 107.4 . . ?
C36 C35 H35B 107.4 . . ?
H35A C35 H35B 106.9 . . ?
C37 C36 C35 120.8(6) . . ?
C37 C36 H36A 107.1 . . ?
C35 C36 H36A 107.1 . . ?
C37 C36 H36B 107.1 . . ?
C35 C36 H36B 107.1 . . ?
H36A C36 H36B 106.8 . . ?
C36 C37 C38 119.3(6) . . ?
C36 C37 H37A 107.5 . . ?
C38 C37 H37A 107.5 . . ?
C36 C37 H37B 107.5 . . ?
C38 C37 H37B 107.5 . . ?
H37A C37 H37B 107.0 . . ?
C37 C38 C39 123.1(6) . . ?
C37 C38 H38A 106.6 . . ?
C39 C38 H38A 106.6 . . ?
C37 C38 H38B 106.6 . . ?
C39 C38 H38B 106.6 . . ?
H38A C38 H38B 106.5 . . ?
C40 C39 C38 119.4(7) . . ?
C40 C39 H39A 107.5 . . ?
C38 C39 H39A 107.5 . . ?
C40 C39 H39B 107.5 . . ?
C38 C39 H39B 107.5 . . ?
H39A C39 H39B 107.0 . . ?
C41 C40 C39 122.3(7) . . ?
C41 C40 H40A 106.8 . . ?
C39 C40 H40A 106.8 . . ?
C41 C40 H40B 106.8 . . ?
C39 C40 H40B 106.8 . . ?
H40A C40 H40B 106.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C26 O4 H4O 109(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 C3 -176.7(4) . . . . ?
N1 C1 C2 C3 3.3(6) . . . . ?
N2 C1 C2 C5 -3.6(9) . . . . ?
N1 C1 C2 C5 176.4(5) . . . . ?
C1 C2 C3 N4 174.9(4) . . . . ?
C5 C2 C3 N4 -0.5(5) . . . . ?
C1 C2 C3 N3 -4.6(7) . . . . ?
C5 C2 C3 N3 180.0(4) . . . . ?
C3 C2 C5 N5 0.5(5) . . . . ?
C1 C2 C5 N5 -173.1(5) . . . . ?
C3 C2 C5 C14 -175.2(4) . . . . ?
C1 C2 C5 C14 11.2(9) . . . . ?
N4 C6 C7 N6 -178.1(4) . . . . ?
C10 C6 C7 N6 57.4(5) . . . . ?
N6 C8 C9 C10 -56.2(6) . . . . ?
N4 C6 C10 C9 -177.9(4) . . . . ?
C7 C6 C10 C9 -55.3(5) . . . . ?
C8 C9 C10 C6 54.7(6) . . . . ?
O1 C11 C12 C13 14.0(10) . . . . ?
N6 C11 C12 C13 -167.4(6) . . . . ?
N5 C5 C14 C19 -134.5(4) . . . . ?
C2 C5 C14 C19 41.0(7) . . . . ?
N5 C5 C14 C15 41.5(6) . . . . ?
C2 C5 C14 C15 -143.0(5) . . . . ?
C19 C14 C15 C16 0.7(6) . . . . ?
C5 C14 C15 C16 -175.4(4) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C15 C16 C17 C18 -0.8(7) . . . . ?
C15 C16 C17 O2 -174.8(4) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
O2 C17 C18 C19 175.3(4) . . . . ?
C15 C14 C19 C18 -0.7(6) . . . . ?
C5 C14 C19 C18 175.4(4) . . . . ?
C17 C18 C19 C14 -0.1(7) . . . . ?
C25 C20 C21 C22 -0.3(7) . . . . ?
O2 C20 C21 C22 -174.7(4) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C22 C23 C24 C25 1.0(8) . . . . ?
C21 C20 C25 C24 0.3(7) . . . . ?
O2 C20 C25 C24 175.1(4) . . . . ?
C23 C24 C25 C20 -0.7(8) . . . . ?
N3 C4 N1 C1 -2.2(8) . . . . ?
N2 C1 N1 C4 179.6(4) . . . . ?
C2 C1 N1 C4 -0.4(6) . . . . ?
N1 C4 N3 C3 1.4(7) . . . . ?
N4 C3 N3 C4 -177.1(4) . . . . ?
C2 C3 N3 C4 2.3(7) . . . . ?
N3 C3 N4 N5 179.9(4) . . . . ?
C2 C3 N4 N5 0.4(5) . . . . ?
N3 C3 N4 C6 -3.0(7) . . . . ?
C2 C3 N4 C6 177.5(4) . . . . ?
C10 C6 N4 C3 -166.6(4) . . . . ?
C7 C6 N4 C3 69.8(5) . . . . ?
C10 C6 N4 N5 10.1(6) . . . . ?
C7 C6 N4 N5 -113.4(4) . . . . ?
C2 C5 N5 N4 -0.3(4) . . . . ?
C14 C5 N5 N4 176.1(3) . . . . ?
C3 N4 N5 C5 -0.1(5) . . . . ?
C6 N4 N5 C5 -177.3(4) . . . . ?
O1 C11 N6 C8 -9.7(7) . . . . ?
C12 C11 N6 C8 171.7(5) . . . . ?
O1 C11 N6 C7 -173.4(5) . . . . ?
C12 C11 N6 C7 8.0(7) . . . . ?
C9 C8 N6 C11 -104.2(5) . . . . ?
C9 C8 N6 C7 61.2(5) . . . . ?
C6 C7 N6 C11 103.3(5) . . . . ?
C6 C7 N6 C8 -61.3(5) . . . . ?
C25 C20 O2 C17 143.1(5) . . . . ?
C21 C20 O2 C17 -42.3(7) . . . . ?
C18 C17 O2 C20 147.4(4) . . . . ?
C16 C17 O2 C20 -38.3(7) . . . . ?
O3 C26 C27 C28 -16.0(10) . . . . ?
O4 C26 C27 C28 163.1(6) . . . . ?
C26 C27 C28 C29 -176.6(6) . . . . ?
C27 C28 C29 C30 178.3(6) . . . . ?
C28 C29 C30 C31 -177.7(6) . . . . ?
C29 C30 C31 C32 -176.2(6) . . . . ?
C30 C31 C32 C33 179.6(6) . . . . ?
C31 C32 C33 C34 -179.7(6) . . . . ?
C32 C33 C34 C35 -178.7(6) . . . . ?
C33 C34 C35 C36 -180.0(6) . . . . ?
C34 C35 C36 C37 -179.7(7) . . . . ?
C35 C36 C37 C38 -179.9(6) . . . . ?
C36 C37 C38 C39 -179.2(7) . . . . ?
C37 C38 C39 C40 -178.4(7) . . . . ?
C38 C39 C40 C41 179.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H1N O1 0.92(5) 2.17(5) 2.862(5) 132(4) 1_465
N2 H2N O3 0.85(6) 2.28(6) 3.109(6) 167(5) .
O4 H4O N1 1.03(7) 1.65(7) 2.656(5) 165(6) .

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.037



