# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_RBC-RES
_database_code_depnum_ccdc_archive 'CCDC 2131754'
loop_
_audit_author_name
_audit_author_address
'M. K. Chaitanya Mannava '
;university of Hyderabad
India
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-10-26 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         ?
_chemical_formula_sum            'C29 H36 N8 O3'
_chemical_formula_weight         544.66

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5570(6)
_cell_length_b                   29.967(2)
_cell_length_c                   11.5654(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.625(2)
_cell_angle_gamma                90
_cell_volume                     2756.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8212
_cell_measurement_theta_min      2.332
_cell_measurement_theta_max      30.594

_exptl_crystal_description       Block
_exptl_crystal_colour            Grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16788
_diffrn_reflns_av_unetI/netI     0.1207
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.332
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8212
_reflns_number_gt                3522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+0.2190P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8212
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2015
_refine_ls_wR_factor_gt          0.1584
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
N3 N 0.8748(2) 0.46034(6) 0.24673(18) 0.0372(5) Uani 1 1 d . . . . .
N2 N 0.9424(2) 0.39881(7) 0.39166(18) 0.0392(5) Uani 1 1 d . . . . .
N4 N 1.0626(2) 0.46732(7) 0.13528(18) 0.0400(5) Uani 1 1 d . . . . .
N5 N 0.8373(2) 0.51319(7) 0.0908(2) 0.0414(5) Uani 1 1 d . . . . .
O1 O 0.9530(2) 0.30327(7) 0.48279(19) 0.0692(6) Uani 1 1 d . . . . .
N6 N 0.6426(2) 0.56696(7) 0.00218(19) 0.0427(5) Uani 1 1 d . . . . .
N7 N 0.2620(2) 0.61014(7) 0.0417(2) 0.0437(5) Uani 1 1 d . . . . .
O2 O 0.8556(2) 0.25204(8) 0.2818(2) 0.0750(7) Uani 1 1 d . . . . .
H2O H 0.8636 0.2655 0.3455 0.52(9) Uiso 1 1 calc R . . . .
N1 N 1.1872(3) 0.33020(8) 0.62661(19) 0.0501(6) Uani 1 1 d . . . . .
O3 O 0.3141(3) 0.31806(8) 0.1429(2) 0.0781(7) Uani 1 1 d . . . . .
H3O H 0.2296 0.3203 0.0797 0.16(2) Uiso 1 1 calc R . . . .
N8 N 0.0030(3) 0.67315(8) 0.0393(3) 0.0541(6) Uani 1 1 d . . . . .
C15 C 0.6905(3) 0.53452(8) 0.0869(2) 0.0350(5) Uani 1 1 d . . . . .
C18 C 0.4068(3) 0.58409(8) 0.0613(2) 0.0354(5) Uani 1 1 d . . . . .
C14 C 0.9251(3) 0.47874(8) 0.1619(2) 0.0347(5) Uani 1 1 d . . . . .
C6 C 0.9694(3) 0.42570(8) 0.3050(2) 0.0359(5) Uani 1 1 d . . . . .
C7 C 1.1124(3) 0.41023(8) 0.2854(2) 0.0398(6) Uani 1 1 d . . . . .
C19 C 0.5060(3) 0.59049(8) -0.0088(2) 0.0419(6) Uani 1 1 d . . . . .
H19 H 0.4746 0.6130 -0.0682 0.050 Uiso 1 1 calc R U . . .
C1 C 1.0668(3) 0.33129(9) 0.5151(2) 0.0422(6) Uani 1 1 d . . . . .
C4 C 1.0708(3) 0.36696(8) 0.4281(2) 0.0398(6) Uani 1 1 d . . . . .
C13 C 1.1545(3) 0.43358(9) 0.1981(2) 0.0429(6) Uani 1 1 d . . . . .
H13 H 1.2501 0.4253 0.1831 0.051 Uiso 1 1 calc R U . . .
C5 C 1.1746(3) 0.37314(9) 0.3660(2) 0.0479(7) Uani 1 1 d . . . . .
H5 H 1.2693 0.3563 0.3742 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4578(3) 0.54961(9) 0.1453(3) 0.0489(7) Uani 1 1 d . . . . .
H17 H 0.3953 0.5429 0.1940 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5988(3) 0.52486(9) 0.1591(3) 0.0473(7) Uani 1 1 d . . . . .
H16 H 0.6317 0.5018 0.2169 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8299(3) 0.40748(9) 0.4596(2) 0.0473(7) Uani 1 1 d . . . . .
H8 H 0.8375 0.3816 0.5133 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4193(3) 0.28754(10) 0.1243(3) 0.0536(7) Uani 1 1 d . . . . .
C20 C 0.1819(3) 0.60573(10) 0.1313(3) 0.0529(7) Uani 1 1 d . . . . .
H20A H 0.2520 0.6195 0.2090 0.063 Uiso 1 1 calc R U . . .
H20B H 0.1704 0.5743 0.1470 0.063 Uiso 1 1 calc R U . . .
C21 C 0.0093(3) 0.62761(9) 0.0849(3) 0.0541(7) Uani 1 1 d . . . . .
H21A H -0.0664 0.6094 0.0185 0.065 Uiso 1 1 calc R U . . .
H21B H -0.0326 0.6276 0.1522 0.065 Uiso 1 1 calc R U . . .
C29 C 0.6935(3) 0.25477(10) 0.1979(3) 0.0545(7) Uani 1 1 d . . . . .
C24 C 0.5819(3) 0.28517(10) 0.2133(3) 0.0523(7) Uani 1 1 d . . . . .
H24 H 0.6147 0.3039 0.2822 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6458(3) 0.41370(10) 0.3797(3) 0.0575(8) Uani 1 1 d . . . . .
H12A H 0.6328 0.4281 0.3016 0.069 Uiso 1 1 calc R U . . .
H12B H 0.5872 0.3853 0.3625 0.069 Uiso 1 1 calc R U . . .
C22 C 0.0957(3) 0.67704(10) -0.0423(3) 0.0614(8) Uani 1 1 d . . . . .
H22A H 0.1064 0.7084 -0.0586 0.074 Uiso 1 1 calc R U . . .
H22B H 0.0314 0.6629 -0.1210 0.074 Uiso 1 1 calc R U . . .
C26 C 0.3706(3) 0.25894(11) 0.0234(3) 0.0600(8) Uani 1 1 d . . . . .
H26 H 0.2612 0.2598 -0.0347 0.072 Uiso 1 1 calc R U . . .
C23 C 0.2692(3) 0.65652(10) 0.0078(3) 0.0649(9) Uani 1 1 d . . . . .
H23A H 0.3193 0.6584 -0.0549 0.078 Uiso 1 1 calc R U . . .
H23B H 0.3396 0.6731 0.0802 0.078 Uiso 1 1 calc R U . . .
C28 C 0.6469(4) 0.22647(11) 0.0964(3) 0.0695(9) Uani 1 1 d . . . . .
H28 H 0.7228 0.2060 0.0868 0.083 Uiso 1 1 calc R U . . .
C27 C 0.4850(4) 0.22928(12) 0.0097(3) 0.0704(9) Uani 1 1 d . . . . .
H27 H 0.4527 0.2107 -0.0596 0.085 Uiso 1 1 calc R U . . .
C2 C 1.1904(4) 0.29438(12) 0.7127(3) 0.0765(10) Uani 1 1 d . . . . .
H2A H 1.1512 0.3055 0.7751 0.115 Uiso 1 1 calc R U . . .
H2B H 1.3033 0.2835 0.7519 0.115 Uiso 1 1 calc R U . . .
H2C H 1.1188 0.2705 0.6680 0.115 Uiso 1 1 calc R U . . .
C9 C 0.8783(4) 0.44795(12) 0.5426(3) 0.0753(10) Uani 1 1 d . . . . .
H9A H 0.9500 0.4395 0.6263 0.090 Uiso 1 1 calc R U . . .
H9B H 0.9382 0.4692 0.5111 0.090 Uiso 1 1 calc R U . . .
C3 C 1.3180(4) 0.36322(14) 0.6728(3) 0.0897(12) Uani 1 1 d . . . . .
H3A H 1.4230 0.3507 0.6765 0.135 Uiso 1 1 calc R U . . .
H3B H 1.3272 0.3725 0.7545 0.135 Uiso 1 1 calc R U . . .
H3C H 1.2911 0.3885 0.6181 0.135 Uiso 1 1 calc R U . . .
C10 C 0.7215(5) 0.46732(17) 0.5421(5) 0.1283(19) Uani 1 1 d . . . . .
H10A H 0.7183 0.4660 0.6251 0.154 Uiso 1 1 calc R U . . .
H10B H 0.7139 0.4983 0.5167 0.154 Uiso 1 1 calc R U . . .
C11 C 0.5828(5) 0.44250(17) 0.4568(5) 0.1241(18) Uani 1 1 d . . . . .
H11A H 0.4984 0.4629 0.4041 0.149 Uiso 1 1 calc R U . . .
H11B H 0.5315 0.4243 0.5026 0.149 Uiso 1 1 calc R U . . .
H5N H 0.869(3) 0.5214(8) 0.041(2) 0.034(7) Uiso 1 1 d . . . . .
H8N H 0.070(4) 0.6891(10) 0.111(3) 0.068(9) 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
N3 C14 1.328(3) . ?
N3 C6 1.336(3) . ?
N2 C6 1.371(3) . ?
N2 C4 1.398(3) . ?
N2 C8 1.473(3) . ?
N4 C13 1.322(3) . ?
N4 C14 1.365(3) . ?
N5 C14 1.360(3) . ?
N5 C15 1.396(3) . ?
N5 H5N 0.75(2) . ?
O1 C1 1.235(3) . ?
N6 C19 1.330(3) . ?
N6 C15 1.333(3) . ?
N7 C18 1.411(3) . ?
N7 C20 1.444(3) . ?
N7 C23 1.451(3) . ?
O2 C29 1.371(3) . ?
O2 H2O 0.8200 . ?
N1 C1 1.322(3) . ?
N1 C3 1.441(4) . ?
N1 C2 1.458(4) . ?
O3 C25 1.354(3) . ?
O3 H3O 0.8200 . ?
N8 C22 1.444(4) . ?
N8 C21 1.457(3) . ?
N8 H8N 0.94(3) . ?
C15 C16 1.371(3) . ?
C18 C17 1.375(3) . ?
C18 C19 1.387(3) . ?
C6 C7 1.403(3) . ?
C7 C13 1.380(3) . ?
C7 C5 1.422(3) . ?
C19 H19 0.9300 . ?
C1 C4 1.476(3) . ?
C4 C5 1.345(3) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C17 C16 1.375(3) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C8 C9 1.507(4) . ?
C8 C12 1.516(3) . ?
C8 H8 0.9800 . ?
C25 C26 1.383(4) . ?
C25 C24 1.395(4) . ?
C20 C21 1.522(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C29 C24 1.378(4) . ?
C29 C28 1.383(4) . ?
C24 H24 0.9300 . ?
C12 C11 1.478(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C22 C23 1.511(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C28 C27 1.382(4) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C9 C10 1.460(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C10 C11 1.440(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

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
C14 N3 C6 113.20(19) . . ?
C6 N2 C4 107.29(19) . . ?
C6 N2 C8 127.3(2) . . ?
C4 N2 C8 123.7(2) . . ?
C13 N4 C14 117.1(2) . . ?
C14 N5 C15 131.0(2) . . ?
C14 N5 H5N 115.7(19) . . ?
C15 N5 H5N 113.1(19) . . ?
C19 N6 C15 118.5(2) . . ?
C18 N7 C20 117.0(2) . . ?
C18 N7 C23 116.8(2) . . ?
C20 N7 C23 111.1(2) . . ?
C29 O2 H2O 109.5 . . ?
C1 N1 C3 124.4(2) . . ?
C1 N1 C2 119.8(2) . . ?
C3 N1 C2 115.8(2) . . ?
C25 O3 H3O 109.5 . . ?
C22 N8 C21 110.9(2) . . ?
C22 N8 H8N 103.1(19) . . ?
C21 N8 H8N 103.1(19) . . ?
N6 C15 C16 120.8(2) . . ?
N6 C15 N5 112.7(2) . . ?
C16 C15 N5 126.5(2) . . ?
C17 C18 C19 114.5(2) . . ?
C17 C18 N7 124.1(2) . . ?
C19 C18 N7 121.3(2) . . ?
N3 C14 N5 120.3(2) . . ?
N3 C14 N4 127.1(2) . . ?
N5 C14 N4 112.6(2) . . ?
N3 C6 N2 126.3(2) . . ?
N3 C6 C7 125.3(2) . . ?
N2 C6 C7 108.4(2) . . ?
C13 C7 C6 115.4(2) . . ?
C13 C7 C5 137.8(2) . . ?
C6 C7 C5 106.9(2) . . ?
N6 C19 C18 125.2(2) . . ?
N6 C19 H19 117.4 . . ?
C18 C19 H19 117.4 . . ?
O1 C1 N1 121.5(2) . . ?
O1 C1 C4 120.0(2) . . ?
N1 C1 C4 118.5(2) . . ?
C5 C4 N2 110.2(2) . . ?
C5 C4 C1 130.5(2) . . ?
N2 C4 C1 119.2(2) . . ?
N4 C13 C7 121.8(2) . . ?
N4 C13 H13 119.1 . . ?
C7 C13 H13 119.1 . . ?
C4 C5 C7 107.3(2) . . ?
C4 C5 H5 126.4 . . ?
C7 C5 H5 126.4 . . ?
C18 C17 C16 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C15 C16 C17 119.4(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N2 C8 C9 113.7(2) . . ?
N2 C8 C12 115.7(2) . . ?
C9 C8 C12 105.6(2) . . ?
N2 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
C12 C8 H8 107.1 . . ?
O3 C25 C26 122.8(3) . . ?
O3 C25 C24 117.3(3) . . ?
C26 C25 C24 120.0(3) . . ?
N7 C20 C21 111.3(2) . . ?
N7 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N7 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N8 C21 C20 115.7(2) . . ?
N8 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
N8 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
O2 C29 C24 121.1(3) . . ?
O2 C29 C28 117.6(3) . . ?
C24 C29 C28 121.2(3) . . ?
C29 C24 C25 119.3(3) . . ?
C29 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C11 C12 C8 103.4(3) . . ?
C11 C12 H12A 111.1 . . ?
C8 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
C8 C12 H12B 111.1 . . ?
H12A C12 H12B 109.0 . . ?
N8 C22 C23 114.6(3) . . ?
N8 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
N8 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N7 C23 C22 111.1(2) . . ?
N7 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
N7 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C27 C28 C29 118.5(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C26 C27 C28 121.5(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C9 C8 106.3(3) . . ?
C10 C9 H9A 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C11 C10 C9 108.7(3) . . ?
C11 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C10 C11 C12 108.9(3) . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?

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
C19 N6 C15 C16 1.6(4) . . . . ?
C19 N6 C15 N5 -178.6(2) . . . . ?
C14 N5 C15 N6 -179.2(2) . . . . ?
C14 N5 C15 C16 0.5(4) . . . . ?
C20 N7 C18 C17 12.2(4) . . . . ?
C23 N7 C18 C17 147.6(3) . . . . ?
C20 N7 C18 C19 -170.8(2) . . . . ?
C23 N7 C18 C19 -35.4(3) . . . . ?
C6 N3 C14 N5 177.2(2) . . . . ?
C6 N3 C14 N4 -3.5(3) . . . . ?
C15 N5 C14 N3 -1.4(4) . . . . ?
C15 N5 C14 N4 179.2(2) . . . . ?
C13 N4 C14 N3 1.8(4) . . . . ?
C13 N4 C14 N5 -178.8(2) . . . . ?
C14 N3 C6 N2 -176.2(2) . . . . ?
C14 N3 C6 C7 2.5(3) . . . . ?
C4 N2 C6 N3 -180.0(2) . . . . ?
C8 N2 C6 N3 -14.7(4) . . . . ?
C4 N2 C6 C7 1.1(3) . . . . ?
C8 N2 C6 C7 166.4(2) . . . . ?
N3 C6 C7 C13 -0.1(4) . . . . ?
N2 C6 C7 C13 178.9(2) . . . . ?
N3 C6 C7 C5 179.8(2) . . . . ?
N2 C6 C7 C5 -1.2(3) . . . . ?
C15 N6 C19 C18 -0.2(4) . . . . ?
C17 C18 C19 N6 -1.5(4) . . . . ?
N7 C18 C19 N6 -178.8(2) . . . . ?
C3 N1 C1 O1 -176.3(3) . . . . ?
C2 N1 C1 O1 2.2(4) . . . . ?
C3 N1 C1 C4 3.9(4) . . . . ?
C2 N1 C1 C4 -177.6(2) . . . . ?
C6 N2 C4 C5 -0.6(3) . . . . ?
C8 N2 C4 C5 -166.5(2) . . . . ?
C6 N2 C4 C1 -175.7(2) . . . . ?
C8 N2 C4 C1 18.4(3) . . . . ?
O1 C1 C4 C5 -108.6(3) . . . . ?
N1 C1 C4 C5 71.2(4) . . . . ?
O1 C1 C4 N2 65.4(3) . . . . ?
N1 C1 C4 N2 -114.8(3) . . . . ?
C14 N4 C13 C7 1.1(4) . . . . ?
C6 C7 C13 N4 -1.9(4) . . . . ?
C5 C7 C13 N4 178.3(3) . . . . ?
N2 C4 C5 C7 -0.2(3) . . . . ?
C1 C4 C5 C7 174.2(2) . . . . ?
C13 C7 C5 C4 -179.3(3) . . . . ?
C6 C7 C5 C4 0.9(3) . . . . ?
C19 C18 C17 C16 1.7(4) . . . . ?
N7 C18 C17 C16 178.9(2) . . . . ?
N6 C15 C16 C17 -1.3(4) . . . . ?
N5 C15 C16 C17 178.9(2) . . . . ?
C18 C17 C16 C15 -0.4(4) . . . . ?
C6 N2 C8 C9 -63.0(3) . . . . ?
C4 N2 C8 C9 100.1(3) . . . . ?
C6 N2 C8 C12 59.5(3) . . . . ?
C4 N2 C8 C12 -137.4(2) . . . . ?
C18 N7 C20 C21 -167.9(2) . . . . ?
C23 N7 C20 C21 54.3(3) . . . . ?
C22 N8 C21 C20 46.0(4) . . . . ?
N7 C20 C21 N8 -50.1(3) . . . . ?
O2 C29 C24 C25 178.5(3) . . . . ?
C28 C29 C24 C25 -0.3(4) . . . . ?
O3 C25 C24 C29 -179.7(3) . . . . ?
C26 C25 C24 C29 1.3(4) . . . . ?
N2 C8 C12 C11 -152.8(3) . . . . ?
C9 C8 C12 C11 -26.1(4) . . . . ?
C21 N8 C22 C23 -48.1(4) . . . . ?
O3 C25 C26 C27 179.0(3) . . . . ?
C24 C25 C26 C27 -2.0(5) . . . . ?
C18 N7 C23 C22 165.3(3) . . . . ?
C20 N7 C23 C22 -56.8(3) . . . . ?
N8 C22 C23 N7 54.6(4) . . . . ?
O2 C29 C28 C27 -178.8(3) . . . . ?
C24 C29 C28 C27 0.1(5) . . . . ?
C25 C26 C27 C28 1.8(5) . . . . ?
C29 C28 C27 C26 -0.9(5) . . . . ?
N2 C8 C9 C10 146.9(3) . . . . ?
C12 C8 C9 C10 19.0(4) . . . . ?
C8 C9 C10 C11 -4.1(5) . . . . ?
C9 C10 C11 C12 -13.1(6) . . . . ?
C8 C12 C11 C10 24.4(5) . . . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_RBC-HYD
_database_code_depnum_ccdc_archive 'CCDC 2131755'
loop_
_audit_author_name
_audit_author_address
'M. K. Chaitanya Mannava '
;university of Hyderabad
India
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-10-26 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         ?
_chemical_formula_sum            'C23 H32 N8 O2'
_chemical_formula_weight         452.56

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.5763(6)
_cell_length_b                   25.947(2)
_cell_length_c                   12.1602(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.659(4)
_cell_angle_gamma                90
_cell_volume                     2349.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4898
_cell_measurement_theta_min      2.317
_cell_measurement_theta_max      26.899

_exptl_crystal_description       Block
_exptl_crystal_colour            Grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59193
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.317
_diffrn_reflns_theta_max         26.899
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4898
_reflns_number_gt                3024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1038P)²+1.2419P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4898
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2192
_refine_ls_wR_factor_gt          0.1889
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
N3 N 0.0169(3) 0.41531(8) 0.69252(18) 0.0464(6) Uani 1 1 d . . . . .
N5 N 0.0031(3) 0.46494(9) 0.85187(19) 0.0518(6) Uani 1 1 d . . . . .
H5N H -0.0616 0.4717 0.9012 0.062 Uiso 1 1 calc R U . . .
N2 N -0.0072(3) 0.35661(9) 0.53739(18) 0.0485(6) Uani 1 1 d . . . . .
N6 N 0.1840(3) 0.52668(10) 0.9454(2) 0.0560(7) Uani 1 1 d . . . . .
N7 N 0.5840(3) 0.59931(9) 0.90086(19) 0.0483(6) Uani 1 1 d . . . . .
N4 N -0.1917(3) 0.39777(11) 0.8152(2) 0.0663(8) Uani 1 1 d . . . . .
C18 C 0.4435(3) 0.56302(10) 0.8857(2) 0.0424(6) Uani 1 1 d . . . . .
O1 O 0.0403(4) 0.25831(13) 0.4054(3) 0.1130(12) Uani 1 1 d . . . . .
N8 N 0.9228(5) 0.65363(15) 0.9654(3) 0.0755(9) Uani 1 1 d . . . . .
C14 C -0.0572(3) 0.42471(11) 0.7814(2) 0.0483(7) Uani 1 1 d . . . . .
N1 N -0.2249(4) 0.28271(11) 0.3126(2) 0.0748(8) Uani 1 1 d . . . . .
C15 C 0.1534(3) 0.49655(10) 0.8557(2) 0.0431(6) Uani 1 1 d . . . . .
C4 C -0.1212(4) 0.31522(11) 0.4996(2) 0.0529(7) Uani 1 1 d . . . . .
C6 C -0.0558(3) 0.37465(10) 0.6330(2) 0.0455(6) Uani 1 1 d . . . . .
C19 C 0.3251(4) 0.55828(12) 0.9591(2) 0.0547(7) Uani 1 1 d . . . . .
H19 H 0.3456 0.5787 1.0231 0.066 Uiso 1 1 calc R U . . .
C1 C -0.0955(4) 0.28363(11) 0.4010(3) 0.0588(8) Uani 1 1 d . . . . .
C5 C -0.2362(4) 0.30688(13) 0.5701(3) 0.0651(9) Uani 1 1 d . . . . .
H5 H -0.3246 0.2816 0.5631 0.078 Uiso 1 1 calc R U . . .
C7 C -0.1966(4) 0.34408(12) 0.6572(2) 0.0555(7) Uani 1 1 d . . . . .
C17 C 0.4078(5) 0.53082(13) 0.7942(3) 0.0664(9) Uani 1 1 d . . . . .
H17 H 0.4833 0.5313 0.7420 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3175(4) 0.37877(13) 0.5493(3) 0.0645(8) Uani 1 1 d . . . . .
H12A H 0.3750 0.3455 0.5464 0.077 Uiso 1 1 calc R U . . .
H12B H 0.3163 0.3875 0.6267 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6294(4) 0.62297(12) 1.0112(3) 0.0592(8) Uani 1 1 d . . . . .
H23A H 0.6795 0.5971 1.0656 0.071 Uiso 1 1 calc R U . . .
H23B H 0.5213 0.6365 1.0326 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2629(4) 0.49802(12) 0.7785(2) 0.0635(9) Uani 1 1 d . . . . .
H16 H 0.2397 0.4770 0.7156 0.076 Uiso 1 1 calc R U . . .
C8 C 0.1296(4) 0.37857(12) 0.4805(2) 0.0553(7) Uani 1 1 d . . . . .
H8 H 0.1319 0.3578 0.4134 0.066 Uiso 1 1 calc R U . . .
C9 C 0.0918(5) 0.43477(13) 0.4427(3) 0.0751(10) Uani 1 1 d . . . . .
H9A H 0.0347 0.4361 0.3645 0.090 Uiso 1 1 calc R U . . .
H9B H 0.0138 0.4513 0.4871 0.090 Uiso 1 1 calc R U . . .
C22 C 0.7642(5) 0.66632(13) 1.0114(3) 0.0762(10) Uani 1 1 d . . . . .
H22A H 0.7035 0.6950 0.9693 0.091 Uiso 1 1 calc R U . . .
H22B H 0.8028 0.6779 1.0880 0.091 Uiso 1 1 calc R U . . .
C20 C 0.7424(4) 0.58636(14) 0.8543(3) 0.0694(9) Uani 1 1 d . . . . .
H20A H 0.7047 0.5746 0.7778 0.083 Uiso 1 1 calc R U . . .
H20B H 0.8060 0.5583 0.8971 0.083 Uiso 1 1 calc R U . . .
C13 C -0.2576(4) 0.35783(14) 0.7528(3) 0.0709(10) Uani 1 1 d . . . . .
H13 H -0.3484 0.3384 0.7745 0.085 Uiso 1 1 calc R U . . .
C10 C 0.2736(6) 0.46116(14) 0.4605(3) 0.0888(13) Uani 1 1 d . . . . .
H10A H 0.2910 0.4782 0.3923 0.107 Uiso 1 1 calc R U . . .
H10B H 0.2818 0.4868 0.5193 0.107 Uiso 1 1 calc R U . . .
C11 C 0.4119(6) 0.42034(16) 0.4927(4) 0.0908(12) Uani 1 1 d . . . . .
H11A H 0.5150 0.4339 0.5439 0.109 Uiso 1 1 calc R U . . .
H11B H 0.4518 0.4067 0.4272 0.109 Uiso 1 1 calc R U . . .
C21 C 0.8683(5) 0.63136(15) 0.8554(3) 0.0747(10) Uani 1 1 d . . . . .
H21A H 0.9744 0.6200 0.8280 0.090 Uiso 1 1 calc R U . . .
H21B H 0.8098 0.6577 0.8047 0.090 Uiso 1 1 calc R U . . .
O1W O 0.3994(5) 0.24632(16) 0.4537(6) 0.1629(19) Uani 1 1 d G . . . .
H1WA H 0.4271 0.2154 0.4725 0.244 Uiso 1 1 d G U . . .
H1WB H 0.2880 0.2481 0.4262 0.244 Uiso 1 1 d G U . . .
C3 C -0.3821(8) 0.3144(2) 0.2983(4) 0.137(2) Uani 1 1 d . . . . .
H3A H -0.4763 0.2963 0.3252 0.205 Uiso 1 1 calc R U . . .
H3B H -0.4201 0.3222 0.2204 0.205 Uiso 1 1 calc R U . . .
H3C H -0.3553 0.3458 0.3398 0.205 Uiso 1 1 calc R U . . .
C2 C -0.2103(8) 0.2486(2) 0.2199(3) 0.1178(17) Uani 1 1 d . . . . .
H2A H -0.1746 0.2682 0.1606 0.177 Uiso 1 1 calc R U . . .
H2B H -0.3245 0.2327 0.1930 0.177 Uiso 1 1 calc R U . . .
H2C H -0.1223 0.2225 0.2448 0.177 Uiso 1 1 calc R U . . .
H8N H 0.982(6) 0.6353(17) 1.006(4) 0.087(17) 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
N3 C14 1.330(3) . ?
N3 C6 1.339(3) . ?
N5 C14 1.374(3) . ?
N5 C15 1.397(3) . ?
N5 H5N 0.8600 . ?
N2 C6 1.366(3) . ?
N2 C4 1.401(4) . ?
N2 C8 1.464(4) . ?
N6 C15 1.328(3) . ?
N6 C19 1.333(4) . ?
N7 C18 1.408(3) . ?
N7 C23 1.457(4) . ?
N7 C20 1.458(4) . ?
N4 C13 1.326(4) . ?
N4 C14 1.360(4) . ?
C18 C17 1.378(4) . ?
C18 C19 1.383(4) . ?
O1 C1 1.214(4) . ?
N8 C21 1.446(5) . ?
N8 C22 1.454(5) . ?
N8 H8N 0.76(4) . ?
N1 C1 1.314(4) . ?
N1 C3 1.431(5) . ?
N1 C2 1.453(5) . ?
C15 C16 1.364(4) . ?
C4 C5 1.347(4) . ?
C4 C1 1.495(4) . ?
C6 C7 1.403(4) . ?
C19 H19 0.9300 . ?
C5 C7 1.424(4) . ?
C5 H5 0.9300 . ?
C7 C13 1.375(4) . ?
C17 C16 1.374(4) . ?
C17 H17 0.9300 . ?
C12 C8 1.511(4) . ?
C12 C11 1.526(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C23 C22 1.519(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C16 H16 0.9300 . ?
C8 C9 1.540(4) . ?
C8 H8 0.9800 . ?
C9 C10 1.517(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C20 C21 1.506(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C13 H13 0.9300 . ?
C10 C11 1.491(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
C14 N3 C6 113.0(2) . . ?
C14 N5 C15 129.9(2) . . ?
C14 N5 H5N 115.0 . . ?
C15 N5 H5N 115.0 . . ?
C6 N2 C4 107.2(2) . . ?
C6 N2 C8 126.5(2) . . ?
C4 N2 C8 126.2(2) . . ?
C15 N6 C19 118.6(2) . . ?
C18 N7 C23 116.5(2) . . ?
C18 N7 C20 116.9(2) . . ?
C23 N7 C20 112.6(2) . . ?
C13 N4 C14 116.9(2) . . ?
C17 C18 C19 114.5(2) . . ?
C17 C18 N7 122.8(2) . . ?
C19 C18 N7 122.7(2) . . ?
C21 N8 C22 109.4(3) . . ?
C21 N8 H8N 112(3) . . ?
C22 N8 H8N 109(3) . . ?
N3 C14 N4 127.1(2) . . ?
N3 C14 N5 120.3(2) . . ?
N4 C14 N5 112.6(2) . . ?
C1 N1 C3 124.6(3) . . ?
C1 N1 C2 119.6(3) . . ?
C3 N1 C2 115.8(4) . . ?
N6 C15 C16 120.9(2) . . ?
N6 C15 N5 113.0(2) . . ?
C16 C15 N5 126.1(2) . . ?
C5 C4 N2 110.3(2) . . ?
C5 C4 C1 128.1(3) . . ?
N2 C4 C1 121.3(3) . . ?
N3 C6 N2 125.6(2) . . ?
N3 C6 C7 125.8(2) . . ?
N2 C6 C7 108.6(2) . . ?
N6 C19 C18 125.1(2) . . ?
N6 C19 H19 117.5 . . ?
C18 C19 H19 117.5 . . ?
O1 C1 N1 121.6(3) . . ?
O1 C1 C4 119.8(3) . . ?
N1 C1 C4 118.5(3) . . ?
C4 C5 C7 107.0(3) . . ?
C4 C5 H5 126.5 . . ?
C7 C5 H5 126.5 . . ?
C13 C7 C6 114.7(2) . . ?
C13 C7 C5 138.4(3) . . ?
C6 C7 C5 106.9(2) . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C8 C12 C11 103.0(3) . . ?
C8 C12 H12A 111.2 . . ?
C11 C12 H12A 111.2 . . ?
C8 C12 H12B 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
N7 C23 C22 111.0(3) . . ?
N7 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
N7 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N2 C8 C12 114.6(2) . . ?
N2 C8 C9 113.6(3) . . ?
C12 C8 C9 105.4(3) . . ?
N2 C8 H8 107.6 . . ?
C12 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C10 C9 C8 105.7(3) . . ?
C10 C9 H9A 110.6 . . ?
C8 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
N8 C22 C23 115.8(3) . . ?
N8 C22 H22A 108.3 . . ?
C23 C22 H22A 108.3 . . ?
N8 C22 H22B 108.3 . . ?
C23 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
N7 C20 C21 112.5(3) . . ?
N7 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
N7 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
N4 C13 C7 122.4(3) . . ?
N4 C13 H13 118.8 . . ?
C7 C13 H13 118.8 . . ?
C11 C10 C9 107.0(3) . . ?
C11 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C10 C11 C12 104.8(3) . . ?
C10 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
N8 C21 C20 112.9(3) . . ?
N8 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
N8 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
H1WA O1W H1WB 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.166



####################################################################### 
# 
# 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_RBC-VA-HYD
_database_code_depnum_ccdc_archive 'CCDC 2131756'
loop_
_audit_author_name
_audit_author_address
'M. K. Chaitanya Mannava '
;university of Hyderabad
India
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-10-26 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         ?
_chemical_formula_sum            'C31 H40 N8 O6'
_chemical_formula_weight         620.71

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9881(8)
_cell_length_b                   8.0148(5)
_cell_length_c                   32.4063(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.301(2)
_cell_angle_gamma                90
_cell_volume                     3108.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7160
_cell_measurement_theta_min      2.468
_cell_measurement_theta_max      27.578

_exptl_crystal_description       Block
_exptl_crystal_colour            Grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84924
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7160
_reflns_number_gt                5123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0922P)²+2.8832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7160
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1710
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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
O3 O 0.38145(13) 1.0858(2) 0.25851(5) 0.0408(4) Uani 1 1 d . . . . .
O2 O 0.49996(15) 1.1429(2) 0.21049(6) 0.0470(5) Uani 1 1 d . . . . .
O4 O 0.63928(16) 0.7851(2) 0.36658(5) 0.0493(5) Uani 1 1 d . . . . .
O5 O 0.80906(16) 0.6831(3) 0.32633(6) 0.0527(5) Uani 1 1 d . . . . .
H5O H 0.8615 0.6660 0.3117 0.079 Uiso 1 1 calc R U . . .
N7 N 0.38521(16) 0.3829(2) 0.36184(5) 0.0334(4) Uani 1 1 d . . . . .
N3 N 0.72927(16) 0.4187(2) 0.52872(5) 0.0334(4) Uani 1 1 d . . . . .
O1 O 0.94177(18) 0.8879(3) 0.61656(7) 0.0592(5) Uani 1 1 d . . . . .
N2 N 0.86835(17) 0.6137(2) 0.55679(6) 0.0359(4) Uani 1 1 d . . . . .
N8 N 0.29921(17) 0.3954(3) 0.27773(6) 0.0365(5) Uani 1 1 d . . . . .
H8A H 0.3289 0.3053 0.2667 0.044 Uiso 1 1 calc R U . . .
H8B H 0.2571 0.4466 0.2581 0.044 Uiso 1 1 calc R U . . .
N6 N 0.47715(17) 0.1542(2) 0.45767(6) 0.0375(5) Uani 1 1 d . . . . .
N5 N 0.59775(17) 0.2070(2) 0.51277(6) 0.0377(5) Uani 1 1 d . . . . .
H5N H 0.5704 0.1154 0.5216 0.045 Uiso 1 1 calc R U . . .
O1W O 0.3881(2) 0.4472(3) 0.19362(7) 0.0764(7) Uani 1 1 d G . . . .
H1WB H 0.4286 0.3609 0.1976 0.115 Uiso 1 1 d G U . . .
H1WA H 0.4116 0.4915 0.1719 0.115 Uiso 1 1 d G U . . .
N4 N 0.70414(19) 0.1797(3) 0.57222(6) 0.0426(5) Uani 1 1 d . . . . .
C6 C 0.80912(18) 0.4682(3) 0.55699(6) 0.0296(5) Uani 1 1 d . . . . .
C24 C 0.47397(18) 1.0662(3) 0.24233(7) 0.0332(5) Uani 1 1 d . . . . .
C18 C 0.44306(18) 0.3403(3) 0.40000(6) 0.0306(5) Uani 1 1 d . . . . .
C7 C 0.84470(19) 0.3758(3) 0.59223(7) 0.0333(5) Uani 1 1 d . . . . .
C25 C 0.55733(19) 0.9492(3) 0.26262(7) 0.0341(5) Uani 1 1 d . . . . .
N1 N 1.10879(19) 0.7602(3) 0.61756(8) 0.0561(6) Uani 1 1 d . . . . .
C15 C 0.55011(18) 0.2621(3) 0.47505(6) 0.0308(5) Uani 1 1 d . . . . .
C23 C 0.29842(19) 0.2676(3) 0.34688(7) 0.0349(5) Uani 1 1 d . . . . .
H23A H 0.2512 0.2397 0.3692 0.042 Uiso 1 1 calc R U . . .
H23B H 0.3324 0.1655 0.3376 0.042 Uiso 1 1 calc R U . . .
C26 C 0.55265(19) 0.9129(3) 0.30459(7) 0.0350(5) Uani 1 1 d . . . . .
H26 H 0.4924 0.9507 0.3188 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6358(2) 0.8222(3) 0.32524(7) 0.0354(5) Uani 1 1 d . . . . .
C14 C 0.68180(19) 0.2755(3) 0.53824(6) 0.0330(5) Uani 1 1 d . . . . .
C4 C 0.94309(19) 0.6117(3) 0.59181(7) 0.0364(5) Uani 1 1 d . . . . .
C5 C 0.9316(2) 0.4688(3) 0.61321(7) 0.0381(5) Uani 1 1 d . . . . .
H5 H 0.9727 0.4371 0.6371 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4250(2) 0.1945(3) 0.42119(7) 0.0356(5) Uani 1 1 d . . . . .
H19 H 0.3734 0.1192 0.4095 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7265(2) 0.7636(3) 0.30407(8) 0.0389(5) Uani 1 1 d . . . . .
C20 C 0.4573(2) 0.4283(4) 0.32869(7) 0.0431(6) Uani 1 1 d . . . . .
H20A H 0.4939 0.3292 0.3189 0.052 Uiso 1 1 calc R U . . .
H20B H 0.5147 0.5050 0.3393 0.052 Uiso 1 1 calc R U . . .
C1 C 0.9995(2) 0.7668(3) 0.60862(7) 0.0414(6) Uani 1 1 d . . . . .
C30 C 0.6449(2) 0.8850(3) 0.24158(8) 0.0451(6) Uani 1 1 d . . . . .
H30 H 0.6480 0.9045 0.2134 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2285(2) 0.3444(4) 0.31175(7) 0.0407(6) Uani 1 1 d . . . . .
H22A H 0.1730 0.2644 0.3014 0.049 Uiso 1 1 calc R U . . .
H22B H 0.1895 0.4411 0.3217 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5185(2) 0.4511(3) 0.41915(8) 0.0443(6) Uani 1 1 d . . . . .
H17 H 0.5332 0.5520 0.4064 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5716(2) 0.4140(3) 0.45659(8) 0.0426(6) Uani 1 1 d . . . . .
H16 H 0.6212 0.4894 0.4694 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7864(2) 0.2302(3) 0.59838(7) 0.0426(6) Uani 1 1 d . . . . .
H13 H 0.8053 0.1656 0.6216 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3898(2) 0.5092(4) 0.29327(8) 0.0492(7) Uani 1 1 d . . . . .
H21A H 0.3578 0.6128 0.3025 0.059 Uiso 1 1 calc R U . . .
H21B H 0.4382 0.5348 0.2711 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7280(2) 0.7919(4) 0.26220(8) 0.0489(7) Uani 1 1 d . . . . .
H29 H 0.7857 0.7480 0.2476 0.059 Uiso 1 1 calc R U . . .
C8 C 0.8720(3) 0.7368(4) 0.52335(9) 0.0563(7) Uani 1 1 d . . . . .
H8 H 0.9256 0.8186 0.5352 0.068 Uiso 1 1 calc R U . . .
C2 C 1.1612(3) 0.8998(5) 0.64070(12) 0.0822(12) Uani 1 1 d . . . . .
H2A H 1.1798 0.9864 0.6218 0.123 Uiso 1 1 calc R U . . .
H2B H 1.2280 0.8616 0.6556 0.123 Uiso 1 1 calc R U . . .
H2C H 1.1102 0.9427 0.6599 0.123 Uiso 1 1 calc R U . . .
C3 C 1.1831(3) 0.6349(5) 0.60315(14) 0.0800(11) Uani 1 1 d . . . . .
H3A H 1.1415 0.5568 0.5859 0.120 Uiso 1 1 calc R U . . .
H3B H 1.2183 0.5773 0.6264 0.120 Uiso 1 1 calc R U . . .
H3C H 1.2392 0.6870 0.5875 0.120 Uiso 1 1 calc R U . . .
C12 C 0.7802(4) 0.8362(7) 0.51234(15) 0.1056(17) Uani 1 1 d . . . . .
H12A H 0.7657 0.9147 0.5342 0.127 Uiso 1 1 calc R U . . .
H12B H 0.7140 0.7687 0.5065 0.127 Uiso 1 1 calc R U . . .
C9 C 0.9262(5) 0.6831(6) 0.48555(13) 0.120(2) Uani 1 1 d . . . . .
H9A H 0.8998 0.5738 0.4766 0.144 Uiso 1 1 calc R U . . .
H9B H 1.0068 0.6798 0.4902 0.144 Uiso 1 1 calc R U . . .
C11 C 0.8137(5) 0.9279(8) 0.47337(15) 0.128(2) Uani 1 1 d . . . . .
H11A H 0.7485 0.9499 0.4550 0.153 Uiso 1 1 calc R U . . .
H11B H 0.8497 1.0331 0.4806 0.153 Uiso 1 1 calc R U . . .
C10 C 0.8904(7) 0.8177(7) 0.45376(15) 0.159(3) Uani 1 1 d . . . . .
H10A H 0.9550 0.8795 0.4455 0.191 Uiso 1 1 calc R U . . .
H10B H 0.8540 0.7669 0.4294 0.191 Uiso 1 1 calc R U . . .
C31 C 0.5680(3) 0.8778(4) 0.39098(9) 0.0636(9) Uani 1 1 d . . . . .
H31A H 0.5784 0.9947 0.3861 0.095 Uiso 1 1 calc R U . . .
H31B H 0.5852 0.8537 0.4197 0.095 Uiso 1 1 calc R U . . .
H31C H 0.4917 0.8480 0.3838 0.095 Uiso 1 1 calc R U . . .


_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
O3 C24 1.264(3) . ?
O2 C24 1.256(3) . ?
O4 C27 1.371(3) . ?
O4 C31 1.409(3) . ?
O5 C28 1.354(3) . ?
O5 H5O 0.8200 . ?
N7 C18 1.424(3) . ?
N7 C23 1.454(3) . ?
N7 C20 1.463(3) . ?
N3 C14 1.325(3) . ?
N3 C6 1.346(3) . ?
O1 C1 1.228(3) . ?
N2 C6 1.365(3) . ?
N2 C4 1.405(3) . ?
N2 C8 1.469(3) . ?
N8 C21 1.484(3) . ?
N8 C22 1.486(3) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N6 C15 1.332(3) . ?
N6 C19 1.344(3) . ?
N5 C14 1.379(3) . ?
N5 C15 1.391(3) . ?
N5 H5N 0.8600 . ?
O1W H1WB 0.8497 . ?
O1W H1WA 0.8503 . ?
N4 C13 1.326(3) . ?
N4 C14 1.356(3) . ?
C6 C7 1.407(3) . ?
C24 C25 1.495(3) . ?
C18 C19 1.379(3) . ?
C18 C17 1.388(3) . ?
C7 C13 1.380(3) . ?
C7 C5 1.421(3) . ?
C25 C30 1.384(3) . ?
C25 C26 1.395(3) . ?
N1 C1 1.326(3) . ?
N1 C3 1.438(5) . ?
N1 C2 1.468(4) . ?
C15 C16 1.387(3) . ?
C23 C22 1.506(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C26 C27 1.376(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(3) . ?
C4 C5 1.351(4) . ?
C4 C1 1.502(3) . ?
C5 H5 0.9300 . ?
C19 H19 0.9300 . ?
C28 C29 1.377(4) . ?
C20 C21 1.512(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C30 C29 1.385(4) . ?
C30 H30 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C17 C16 1.370(3) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C29 H29 0.9300 . ?
C8 C12 1.389(5) . ?
C8 C9 1.483(5) . ?
C8 H8 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C12 C11 1.534(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 C10 1.536(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C10 1.448(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C27 O4 C31 116.7(2) . . ?
C28 O5 H5O 109.5 . . ?
C18 N7 C23 116.13(18) . . ?
C18 N7 C20 114.74(18) . . ?
C23 N7 C20 110.79(17) . . ?
C14 N3 C6 113.26(18) . . ?
C6 N2 C4 107.13(18) . . ?
C6 N2 C8 128.0(2) . . ?
C4 N2 C8 124.0(2) . . ?
C21 N8 C22 110.80(18) . . ?
C21 N8 H8A 109.5 . . ?
C22 N8 H8A 109.5 . . ?
C21 N8 H8B 109.5 . . ?
C22 N8 H8B 109.5 . . ?
H8A N8 H8B 108.1 . . ?
C15 N6 C19 118.5(2) . . ?
C14 N5 C15 130.4(2) . . ?
C14 N5 H5N 114.8 . . ?
C15 N5 H5N 114.8 . . ?
H1WB O1W H1WA 104.5 . . ?
C13 N4 C14 116.8(2) . . ?
N3 C6 N2 126.7(2) . . ?
N3 C6 C7 124.6(2) . . ?
N2 C6 C7 108.67(19) . . ?
O2 C24 O3 123.0(2) . . ?
O2 C24 C25 118.5(2) . . ?
O3 C24 C25 118.4(2) . . ?
C19 C18 C17 115.9(2) . . ?
C19 C18 N7 123.6(2) . . ?
C17 C18 N7 120.5(2) . . ?
C13 C7 C6 115.5(2) . . ?
C13 C7 C5 137.5(2) . . ?
C6 C7 C5 106.9(2) . . ?
C30 C25 C26 118.5(2) . . ?
C30 C25 C24 121.6(2) . . ?
C26 C25 C24 119.7(2) . . ?
C1 N1 C3 125.4(3) . . ?
C1 N1 C2 118.0(3) . . ?
C3 N1 C2 116.3(3) . . ?
N6 C15 C16 121.4(2) . . ?
N6 C15 N5 113.06(19) . . ?
C16 C15 N5 125.5(2) . . ?
N7 C23 C22 110.4(2) . . ?
N7 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
N7 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O4 C27 C26 124.8(2) . . ?
O4 C27 C28 115.2(2) . . ?
C26 C27 C28 120.0(2) . . ?
N3 C14 N4 127.7(2) . . ?
N3 C14 N5 120.96(19) . . ?
N4 C14 N5 111.3(2) . . ?
C5 C4 N2 110.2(2) . . ?
C5 C4 C1 125.0(2) . . ?
N2 C4 C1 122.5(2) . . ?
C4 C5 C7 107.1(2) . . ?
C4 C5 H5 126.5 . . ?
C7 C5 H5 126.5 . . ?
N6 C19 C18 124.3(2) . . ?
N6 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
O5 C28 C29 123.6(2) . . ?
O5 C28 C27 117.6(2) . . ?
C29 C28 C27 118.8(2) . . ?
N7 C20 C21 110.5(2) . . ?
N7 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
O1 C1 N1 123.2(2) . . ?
O1 C1 C4 118.8(2) . . ?
N1 C1 C4 117.7(2) . . ?
C25 C30 C29 120.5(2) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N8 C22 C23 110.91(19) . . ?
N8 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C16 C17 C18 120.9(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N4 C13 C7 122.0(2) . . ?
N4 C13 H13 119.0 . . ?
C7 C13 H13 119.0 . . ?
N8 C21 C20 110.1(2) . . ?
N8 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
N8 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C28 C29 C30 120.9(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C12 C8 N2 121.2(3) . . ?
C12 C8 C9 109.4(3) . . ?
N2 C8 C9 116.6(3) . . ?
C12 C8 H8 102.0 . . ?
N2 C8 H8 102.0 . . ?
C9 C8 H8 102.0 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C8 C12 C11 104.2(4) . . ?
C8 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
C8 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C8 C9 C10 103.4(3) . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C10 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C10 C11 C12 105.8(4) . . ?
C10 C11 H11A 110.6 . . ?
C12 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
C12 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C11 C10 C9 107.1(3) . . ?
C11 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.055



