# Electronic Supplementary Material (ESI) for Materials Advances.
# 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_Anth35pdc
_database_code_depnum_ccdc_archive 'CCDC 2099935'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-10-29 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_Anth35pdc           
;
PROBLEM: Short Inter D-H..H-D       H6O'     ..H7O'     .       1.83 Ang.
RESPONSE: Due to the difficulty to resolve the location of H-atoms on O atoms of the water cluster in charge-assisted hydrogen bonded assembly 
;
_vrf_PLAT420_Anth35pdc           
;
PROBLEM: D-H Bond Without Acceptor  O6       --H6O'     .     Please Check
RESPONSE: Due to the difficulty to resolve the location of H-atoms of O atoms on the water cluster in charge-assisted hydrogen bonded assembly 
;
# Added during the CSD deposition process: Friday 29 October 2021 08:55 AM
# end Validation Reply Form


_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            'C28 H34 N4 O8'
_chemical_formula_weight         554.59

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.541(5)
_cell_length_b                   10.714(5)
_cell_length_c                   13.132(7)
_cell_angle_alpha                89.016(14)
_cell_angle_beta                 70.669(13)
_cell_angle_gamma                81.670(14)
_cell_volume                     1384.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2797
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      20.62

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17183
_diffrn_reflns_av_unetI/netI     0.1188
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4899
_reflns_number_gt                2414
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0400P)²+4.0000P] 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         4899
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.1004
_refine_ls_wR_factor_ref         0.2439
_refine_ls_wR_factor_gt          0.2063
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
O4 O 0.0185(4) 0.2077(4) 0.9958(3) 0.0554(11) Uani 1 1 d . . . . .
O3 O 0.0893(4) 0.3429(4) 0.8646(3) 0.0555(11) Uani 1 1 d . . . . .
O1 O 0.6219(4) -0.0127(4) 0.5686(3) 0.0619(12) Uani 1 1 d . . . . .
N3 N 0.8464(4) 0.4181(4) 0.1071(3) 0.0371(11) Uani 1 1 d . . . . .
H3N H 0.9005 0.3595 0.0588 0.045 Uiso 1 1 calc R U . . .
H3N' H 0.8759 0.4917 0.0887 0.045 Uiso 1 1 calc R U . . .
O2 O 0.5382(4) 0.1905(4) 0.5732(3) 0.0648(13) Uani 1 1 d . . . . .
N4 N 0.2626(5) -0.0968(4) 0.7933(4) 0.0544(13) Uani 1 1 d . . . . .
N2 N 0.9590(4) 0.2284(5) 0.3682(4) 0.0506(13) Uani 1 1 d . . . . .
N1 N 0.8341(5) 0.0860(5) 0.4431(4) 0.0589(14) Uani 1 1 d . . . . .
H1N H 0.7667 0.0510 0.4823 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1904(5) 0.1273(5) 0.8324(4) 0.0399(13) Uani 1 1 d . . . . .
C24 C 0.3021(5) 0.1515(5) 0.7481(4) 0.0413(13) Uani 1 1 d . . . . .
H24 H 0.3132 0.2346 0.7304 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5286(6) 0.0816(6) 0.6038(4) 0.0461(14) Uani 1 1 d . . . . .
C23 C 0.3984(5) 0.0537(5) 0.6892(4) 0.0400(13) Uani 1 1 d . . . . .
C8 C 0.6928(5) 0.4518(5) -0.0063(4) 0.0416(13) Uani 1 1 d . . . . .
C6 C 0.8542(5) 0.3857(5) 0.2161(4) 0.0400(13) Uani 1 1 d . . . . .
H6A H 0.8212 0.3059 0.2365 0.048 Uiso 1 1 calc R U . . .
H6B H 0.7958 0.4500 0.2686 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3733(5) -0.0677(5) 0.7154(4) 0.0463(14) Uani 1 1 d . . . . .
H28 H 0.4372 -0.1340 0.6765 0.056 Uiso 1 1 calc R U . . .
C26 C 0.0915(5) 0.2334(5) 0.9033(5) 0.0443(14) Uani 1 1 d . . . . .
C21 C 0.7070(5) 0.3511(5) -0.0784(5) 0.0452(14) Uani 1 1 d . . . . .
C9 C 0.6607(5) 0.5788(5) -0.0339(5) 0.0425(14) Uani 1 1 d . . . . .
C7 C 0.7039(5) 0.4263(5) 0.1051(4) 0.0441(14) Uani 1 1 d . . . . .
H7A H 0.6464 0.4932 0.1552 0.053 Uiso 1 1 calc R U . . .
H7B H 0.6703 0.3477 0.1296 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1752(6) 0.0017(5) 0.8513(5) 0.0499(15) Uani 1 1 d . . . . .
H27 H 0.0998 -0.0159 0.9076 0.060 Uiso 1 1 calc R U . . .
C5 C 0.9988(5) 0.3761(6) 0.2180(5) 0.0481(15) Uani 1 1 d . . . . .
H5A H 1.0341 0.4542 0.1938 0.058 Uiso 1 1 calc R U . . .
H5B H 1.0564 0.3081 0.1691 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6446(5) 0.6031(6) -0.1366(5) 0.0500(15) Uani 1 1 d . . . . .
C1 C 0.8368(6) 0.2089(6) 0.4362(5) 0.0538(16) Uani 1 1 d . . . . .
H1 H 0.7659 0.2715 0.4723 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6881(6) 0.3756(6) -0.1800(5) 0.0517(15) Uani 1 1 d . . . . .
C4 C 1.0015(6) 0.3507(5) 0.3336(5) 0.0513(15) Uani 1 1 d . . . . .
H4A H 1.0927 0.3516 0.3352 0.062 Uiso 1 1 calc R U . . .
H4B H 0.9410 0.4169 0.3830 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7417(5) 0.2219(6) -0.0556(5) 0.0548(16) Uani 1 1 d . . . . .
H20 H 0.7580 0.2027 0.0088 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6598(6) 0.5004(6) -0.2072(5) 0.0570(17) Uani 1 1 d . . . . .
H15 H 0.6508 0.5164 -0.2745 0.068 Uiso 1 1 calc R U . . .
C10 C 0.6439(5) 0.6863(6) 0.0335(5) 0.0552(16) Uani 1 1 d . . . . .
H10 H 0.6534 0.6743 0.1010 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6146(6) 0.7293(6) -0.1668(6) 0.0590(17) Uani 1 1 d . . . . .
H13 H 0.6036 0.7442 -0.2336 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6956(6) 0.2725(7) -0.2502(5) 0.0642(18) Uani 1 1 d . . . . .
H17 H 0.6780 0.2886 -0.3144 0.077 Uiso 1 1 calc R U . . .
O5 O 0.0379(5) 0.3116(5) 0.6637(4) 0.116(2) Uani 1 1 d G . . . .
H5O' H 0.0916 0.3283 0.5972 0.173 Uiso 1 1 d G U . . .
H5O H 0.0043 0.3876 0.6844 0.173 Uiso 1 1 d G U . . .
O6 O 0.2328(5) 0.2643(5) 0.4675(4) 0.121(2) Uani 1 1 d G . . . .
H6O H 0.2359 0.2826 0.4036 0.182 Uiso 1 1 d G U . . .
H6O' H 0.3148 0.2588 0.4659 0.182 Uiso 1 1 d G U . . .
C11 C 0.6144(7) 0.8069(6) 0.0032(6) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.6027 0.8748 0.0503 0.085 Uiso 1 1 calc R U . . .
C19 C 0.7514(7) 0.1266(6) -0.1262(6) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.7737 0.0434 -0.1096 0.084 Uiso 1 1 calc R U . . .
C18 C 0.7275(7) 0.1535(7) -0.2253(6) 0.071(2) Uani 1 1 d . . . . .
H18 H 0.7341 0.0878 -0.2730 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6018(7) 0.8279(6) -0.0993(7) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.5846 0.9100 -0.1207 0.086 Uiso 1 1 calc R U . . .
C3 C 1.0319(6) 0.1134(6) 0.3313(6) 0.076(2) Uani 1 1 d . . . . .
H3 H 1.1198 0.0989 0.2821 0.091 Uiso 1 1 calc R U . . .
C2 C 0.9558(7) 0.0236(7) 0.3778(6) 0.075(2) Uani 1 1 d . . . . .
H2 H 0.9810 -0.0633 0.3674 0.091 Uiso 1 1 calc R U . . .
O8 O 0.4445(7) 0.4297(7) 0.6393(6) 0.166(3) Uani 1 1 d G . . . .
H8O H 0.4646 0.3619 0.6010 0.249 Uiso 1 1 d G U . . .
H8O' H 0.5012 0.4766 0.6037 0.249 Uiso 1 1 d G U . . .
O7 O 0.3092(8) 0.4950(8) 0.4816(6) 0.196(4) Uani 1 1 d G . . . .
H7O H 0.3604 0.4521 0.5261 0.295 Uiso 1 1 d G U . . .
H7O' H 0.2778 0.4309 0.4746 0.295 Uiso 1 1 d G 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
O4 C26 1.255(6) . ?
O3 C26 1.270(6) . ?
O1 C22 1.276(7) . ?
N3 C6 1.492(6) . ?
N3 C7 1.501(6) . ?
N3 H3N 0.8900 . ?
N3 H3N' 0.8900 . ?
O2 C22 1.234(7) . ?
N4 C28 1.345(7) . ?
N4 C27 1.351(7) . ?
N2 C1 1.345(7) . ?
N2 C3 1.358(7) . ?
N2 C4 1.463(7) . ?
N1 C1 1.322(7) . ?
N1 C2 1.368(7) . ?
N1 H1N 0.8600 . ?
C25 C24 1.377(7) . ?
C25 C27 1.386(7) . ?
C25 C26 1.516(7) . ?
C24 C23 1.388(7) . ?
C24 H24 0.9300 . ?
C22 C23 1.523(7) . ?
C23 C28 1.380(7) . ?
C8 C21 1.407(7) . ?
C8 C9 1.423(7) . ?
C8 C7 1.523(7) . ?
C6 C5 1.522(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C28 H28 0.9300 . ?
C21 C16 1.427(8) . ?
C21 C20 1.432(8) . ?
C9 C10 1.418(8) . ?
C9 C14 1.430(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C27 H27 0.9300 . ?
C5 C4 1.547(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C14 C15 1.408(8) . ?
C14 C13 1.424(8) . ?
C1 H1 0.9300 . ?
C16 C15 1.394(8) . ?
C16 C17 1.427(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 C19 1.361(8) . ?
C20 H20 0.9300 . ?
C15 H15 0.9300 . ?
C10 C11 1.368(8) . ?
C10 H10 0.9300 . ?
C13 C12 1.354(9) . ?
C13 H13 0.9300 . ?
C17 C18 1.333(9) . ?
C17 H17 0.9300 . ?
O5 H5O' 0.9006 . ?
O5 H5O 0.8500 . ?
O6 H6O 0.8500 . ?
O6 H6O' 0.8501 . ?
C11 C12 1.407(9) . ?
C11 H11 0.9300 . ?
C19 C18 1.423(9) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C3 C2 1.350(9) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
O8 H8O 0.8502 . ?
O8 H8O' 0.8499 . ?
O7 H7O 0.9865 . ?
O7 H7O' 0.8233 . ?

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
C6 N3 C7 111.6(4) . . ?
C6 N3 H3N 109.3 . . ?
C7 N3 H3N 109.3 . . ?
C6 N3 H3N' 109.3 . . ?
C7 N3 H3N' 109.3 . . ?
H3N N3 H3N' 108.0 . . ?
C28 N4 C27 116.0(5) . . ?
C1 N2 C3 107.2(5) . . ?
C1 N2 C4 126.4(5) . . ?
C3 N2 C4 126.2(5) . . ?
C1 N1 C2 109.0(5) . . ?
C1 N1 H1N 125.5 . . ?
C2 N1 H1N 125.5 . . ?
C24 C25 C27 117.0(5) . . ?
C24 C25 C26 121.2(5) . . ?
C27 C25 C26 121.8(5) . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O2 C22 O1 124.4(5) . . ?
O2 C22 C23 119.7(5) . . ?
O1 C22 C23 115.9(5) . . ?
C28 C23 C24 117.0(5) . . ?
C28 C23 C22 122.5(5) . . ?
C24 C23 C22 120.4(5) . . ?
C21 C8 C9 120.7(5) . . ?
C21 C8 C7 120.4(5) . . ?
C9 C8 C7 118.9(5) . . ?
N3 C6 C5 111.7(4) . . ?
N3 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N4 C28 C23 124.5(5) . . ?
N4 C28 H28 117.8 . . ?
C23 C28 H28 117.8 . . ?
O4 C26 O3 124.7(5) . . ?
O4 C26 C25 118.1(5) . . ?
O3 C26 C25 117.2(5) . . ?
C8 C21 C16 120.0(5) . . ?
C8 C21 C20 122.9(6) . . ?
C16 C21 C20 117.1(5) . . ?
C10 C9 C8 124.8(6) . . ?
C10 C9 C14 116.1(5) . . ?
C8 C9 C14 119.2(5) . . ?
N3 C7 C8 113.4(4) . . ?
N3 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N4 C27 C25 124.4(5) . . ?
N4 C27 H27 117.8 . . ?
C25 C27 H27 117.8 . . ?
C6 C5 C4 110.2(4) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C15 C14 C13 120.8(6) . . ?
C15 C14 C9 118.9(5) . . ?
C13 C14 C9 120.3(6) . . ?
N1 C1 N2 108.8(5) . . ?
N1 C1 H1 125.6 . . ?
N2 C1 H1 125.6 . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 C21 118.9(6) . . ?
C17 C16 C21 119.6(6) . . ?
N2 C4 C5 110.4(5) . . ?
N2 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C19 C20 C21 121.3(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C15 C14 122.4(6) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C11 C10 C9 122.8(6) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C13 C14 120.6(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
H5O' O5 H5O 96.9 . . ?
H6O O6 H6O' 104.5 . . ?
C10 C11 C12 119.8(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C17 C18 C19 120.4(7) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C2 C3 N2 108.7(6) . . ?
C2 C3 H3 125.6 . . ?
N2 C3 H3 125.6 . . ?
C3 C2 N1 106.2(6) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
H8O O8 H8O' 104.5 . . ?
H7O O7 H7O' 92.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 C25 C24 C23 -3.5(8) . . . . ?
C26 C25 C24 C23 174.5(5) . . . . ?
C25 C24 C23 C28 3.3(8) . . . . ?
C25 C24 C23 C22 -173.7(5) . . . . ?
O2 C22 C23 C28 170.2(5) . . . . ?
O1 C22 C23 C28 -9.7(8) . . . . ?
O2 C22 C23 C24 -13.0(8) . . . . ?
O1 C22 C23 C24 167.1(5) . . . . ?
C7 N3 C6 C5 179.4(4) . . . . ?
C27 N4 C28 C23 -2.9(9) . . . . ?
C24 C23 C28 N4 0.1(9) . . . . ?
C22 C23 C28 N4 177.0(5) . . . . ?
C24 C25 C26 O4 -158.2(5) . . . . ?
C27 C25 C26 O4 19.7(8) . . . . ?
C24 C25 C26 O3 21.3(8) . . . . ?
C27 C25 C26 O3 -160.8(5) . . . . ?
C9 C8 C21 C16 -0.6(7) . . . . ?
C7 C8 C21 C16 176.1(5) . . . . ?
C9 C8 C21 C20 178.8(5) . . . . ?
C7 C8 C21 C20 -4.5(8) . . . . ?
C21 C8 C9 C10 179.8(5) . . . . ?
C7 C8 C9 C10 3.0(7) . . . . ?
C21 C8 C9 C14 -0.7(7) . . . . ?
C7 C8 C9 C14 -177.4(4) . . . . ?
C6 N3 C7 C8 -176.8(4) . . . . ?
C21 C8 C7 N3 89.5(6) . . . . ?
C9 C8 C7 N3 -93.7(6) . . . . ?
C28 N4 C27 C25 2.6(9) . . . . ?
C24 C25 C27 N4 0.5(9) . . . . ?
C26 C25 C27 N4 -177.5(5) . . . . ?
N3 C6 C5 C4 176.5(4) . . . . ?
C10 C9 C14 C15 -180.0(5) . . . . ?
C8 C9 C14 C15 0.5(7) . . . . ?
C10 C9 C14 C13 0.5(7) . . . . ?
C8 C9 C14 C13 -179.0(5) . . . . ?
C2 N1 C1 N2 -0.7(7) . . . . ?
C3 N2 C1 N1 1.1(7) . . . . ?
C4 N2 C1 N1 176.5(5) . . . . ?
C8 C21 C16 C15 2.1(8) . . . . ?
C20 C21 C16 C15 -177.3(5) . . . . ?
C8 C21 C16 C17 -176.7(5) . . . . ?
C20 C21 C16 C17 3.9(8) . . . . ?
C1 N2 C4 C5 -102.7(6) . . . . ?
C3 N2 C4 C5 71.8(7) . . . . ?
C6 C5 C4 N2 63.8(6) . . . . ?
C8 C21 C20 C19 178.4(5) . . . . ?
C16 C21 C20 C19 -2.3(8) . . . . ?
C17 C16 C15 C14 176.4(5) . . . . ?
C21 C16 C15 C14 -2.3(8) . . . . ?
C13 C14 C15 C16 -179.4(5) . . . . ?
C9 C14 C15 C16 1.1(8) . . . . ?
C8 C9 C10 C11 179.4(5) . . . . ?
C14 C9 C10 C11 -0.2(8) . . . . ?
C15 C14 C13 C12 -179.1(6) . . . . ?
C9 C14 C13 C12 0.4(8) . . . . ?
C15 C16 C17 C18 177.6(6) . . . . ?
C21 C16 C17 C18 -3.7(9) . . . . ?
C9 C10 C11 C12 -1.1(10) . . . . ?
C21 C20 C19 C18 0.2(9) . . . . ?
C16 C17 C18 C19 1.6(10) . . . . ?
C20 C19 C18 C17 0.1(10) . . . . ?
C14 C13 C12 C11 -1.7(10) . . . . ?
C10 C11 C12 C13 2.1(10) . . . . ?
C1 N2 C3 C2 -1.0(8) . . . . ?
C4 N2 C3 C2 -176.5(6) . . . . ?
N2 C3 C2 N1 0.6(9) . . . . ?
C1 N1 C2 C3 0.1(8) . . . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_Anth26pdcRes
_database_code_depnum_ccdc_archive 'CCDC 2099504'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-10-29 deposited with the CCDC.	2022-03-01 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            'C35 H38 N4 O8'
_chemical_formula_weight         642.69

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.662(8)
_cell_length_b                   12.684(9)
_cell_length_c                   14.241(11)
_cell_angle_alpha                110.387(13)
_cell_angle_beta                 111.87(3)
_cell_angle_gamma                92.60(2)
_cell_volume                     1641(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8482
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.85

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32277
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5778
_reflns_number_gt                3886
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1303P)²+0.7777P] 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         5778
_refine_ls_number_parameters     436
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2390
_refine_ls_wR_factor_gt          0.2108
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

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
O4 O 0.5563(2) -0.01812(18) 0.12722(17) 0.0589(6) Uani 1 1 d . . . . .
N3 N 0.6000(2) 0.86954(18) 0.94706(18) 0.0413(5) Uani 1 1 d . . . . .
H3N' H 0.5891 0.9064 1.0085 0.050 Uiso 1 1 calc R U . . .
H3N H 0.5696 0.9071 0.9032 0.050 Uiso 1 1 calc R U . . .
O3 O 0.6111(3) -0.1496(2) 0.1960(2) 0.0806(8) Uani 1 1 d . . . . .
O2 O 0.3951(3) 0.2919(2) 0.3154(2) 0.0766(7) Uani 1 1 d . . . . .
N4 N 0.5371(2) 0.1194(2) 0.31326(18) 0.0468(6) Uani 1 1 d . . . . .
N2 N 0.2697(3) 0.5750(2) 0.7117(2) 0.0581(7) Uani 1 1 d . . . . .
C8 C 0.8347(3) 0.9925(2) 1.0335(2) 0.0465(7) Uani 1 1 d . . . . .
C7 C 0.7497(3) 0.8714(2) 0.9752(2) 0.0487(7) Uani 1 1 d . . . . .
H7A H 0.7620 0.8327 0.9082 0.058 Uiso 1 1 calc R U . . .
H7B H 0.7827 0.8295 1.0221 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8403(3) 1.0539(2) 0.9701(2) 0.0481(7) Uani 1 1 d . . . . .
C6 C 0.5156(3) 0.7516(2) 0.8917(2) 0.0477(7) Uani 1 1 d . . . . .
H6A H 0.5566 0.7069 0.9340 0.057 Uiso 1 1 calc R U . . .
H6B H 0.5152 0.7153 0.8193 0.057 Uiso 1 1 calc R U . . .
O1 O 0.4622(3) 0.3509(3) 0.4957(2) 0.1004(10) Uani 1 1 d . . . . .
N1 N 0.3064(3) 0.4743(3) 0.5731(3) 0.0785(9) Uani 1 1 d . . . . .
H1N H 0.3393 0.4267 0.5332 0.094 Uiso 1 1 calc R U . . .
C28 C 0.5865(3) -0.0524(3) 0.2034(3) 0.0519(7) Uani 1 1 d . . . . .
O6 O 0.7110(3) 0.6750(3) 0.1007(3) 0.1057(10) Uani 1 1 d . . . . .
H6O H 0.6859 0.7323 0.1310 0.158 Uiso 1 1 calc R U . . .
C10 C 0.7683(3) 1.0085(3) 0.8539(3) 0.0593(8) Uani 1 1 d . . . . .
H10 H 0.7161 0.9342 0.8173 0.071 Uiso 1 1 calc R U . . .
C21 C 0.9097(3) 1.0411(3) 1.1487(2) 0.0541(8) Uani 1 1 d . . . . .
O7 O 0.3130(4) 0.4878(3) 0.3228(3) 0.1135(12) Uani 1 1 d D . . . .
C15 C 0.9953(3) 1.2139(3) 1.1357(3) 0.0646(9) Uani 1 1 d . . . . .
H15 H 1.0490 1.2875 1.1695 0.078 Uiso 1 1 calc R U . . .
C14 C 0.9209(3) 1.1681(3) 1.0230(3) 0.0582(8) Uani 1 1 d . . . . .
C5 C 0.3701(3) 0.7523(3) 0.8803(3) 0.0634(9) Uani 1 1 d . . . . .
H5A H 0.3290 0.7967 0.8377 0.076 Uiso 1 1 calc R U . . .
H5B H 0.3706 0.7891 0.9527 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5942(3) 0.0286(3) 0.3121(2) 0.0539(7) Uani 1 1 d . . . . .
O5 O 1.0999(3) 0.5082(3) 0.1631(3) 0.1039(10) Uani 1 1 d D . . . .
H5O H 1.1780 0.5203 0.2108 0.156 Uiso 1 1 calc DR U . . .
C23 C 0.5347(3) 0.1878(3) 0.4076(2) 0.0574(8) Uani 1 1 d . . . . .
C16 C 0.9931(3) 1.1552(3) 1.1999(3) 0.0621(9) Uani 1 1 d . . . . .
C20 C 0.9095(4) 0.9841(4) 1.2190(3) 0.0726(10) Uani 1 1 d . . . . .
H20 H 0.8555 0.9111 1.1893 0.087 Uiso 1 1 calc R U . . .
C22 C 0.4576(4) 0.2850(3) 0.4041(3) 0.0632(9) Uani 1 1 d . . . . .
C1 C 0.3382(4) 0.4982(3) 0.6764(3) 0.0649(9) Uani 1 1 d . . . . .
H1 H 0.3997 0.4660 0.7190 0.078 Uiso 1 1 calc R U . . .
C13 C 0.9247(4) 1.2292(3) 0.9563(4) 0.0793(11) Uani 1 1 d . . . . .
H13 H 0.9778 1.3030 0.9894 0.095 Uiso 1 1 calc R U . . .
C29 C 0.8240(4) 0.6628(3) 0.1730(4) 0.0721(10) Uani 1 1 d . . . . .
C4 C 0.2830(4) 0.6311(3) 0.8239(3) 0.0704(10) Uani 1 1 d . . . . .
H4A H 0.3252 0.5860 0.8656 0.084 Uiso 1 1 calc R U . . .
H4B H 0.1919 0.6346 0.8233 0.084 Uiso 1 1 calc R U . . .
C33 C 1.0239(4) 0.5779(3) 0.2066(4) 0.0754(11) Uani 1 1 d . . . . .
C34 C 0.9031(4) 0.5903(3) 0.1325(4) 0.0774(11) Uani 1 1 d . . . . .
H34 H 0.8751 0.5510 0.0571 0.093 Uiso 1 1 calc R U . . .
C17 C 1.0735(4) 1.2029(4) 1.3154(3) 0.0853(12) Uani 1 1 d . . . . .
H17 H 1.1299 1.2753 1.3483 0.102 Uiso 1 1 calc R U . . .
C3 C 0.1905(4) 0.5988(4) 0.6239(4) 0.0865(12) Uani 1 1 d . . . . .
H3 H 0.1308 0.6500 0.6243 0.104 Uiso 1 1 calc R U . . .
C11 C 0.7738(4) 1.0703(4) 0.7953(3) 0.0848(12) Uani 1 1 d . . . . .
H11 H 0.7241 1.0388 0.7192 0.102 Uiso 1 1 calc R U . . .
C19 C 0.9879(5) 1.0357(5) 1.3294(4) 0.1019(15) Uani 1 1 d . . . . .
H19 H 0.9872 0.9969 1.3740 0.122 Uiso 1 1 calc R U . . .
C12 C 0.8540(5) 1.1823(4) 0.8479(4) 0.0990(15) Uani 1 1 d . . . . .
H12 H 0.8573 1.2239 0.8061 0.119 Uiso 1 1 calc R U . . .
C18 C 1.0699(5) 1.1464(5) 1.3775(4) 0.1057(16) Uani 1 1 d . . . . .
H18 H 1.1219 1.1803 1.4532 0.127 Uiso 1 1 calc R U . . .
C2 C 0.2137(5) 0.5360(4) 0.5384(4) 0.0948(13) Uani 1 1 d . . . . .
H2 H 0.1736 0.5347 0.4676 0.114 Uiso 1 1 calc R U . . .
C30 C 0.8660(5) 0.7178(5) 0.2819(4) 0.1016(15) Uani 1 1 d . . . . .
H30 H 0.8119 0.7636 0.3095 0.122 Uiso 1 1 calc R U . . .
C32 C 1.0689(6) 0.6388(5) 0.3158(4) 0.1067(16) Uani 1 1 d . . . . .
H32 H 1.1534 0.6342 0.3647 0.128 Uiso 1 1 calc R U . . .
C26 C 0.6581(6) 0.0069(4) 0.4047(3) 0.1021(16) Uani 1 1 d . . . . .
H26 H 0.6991 -0.0567 0.4014 0.123 Uiso 1 1 calc R U . . .
C24 C 0.5937(6) 0.1712(4) 0.5026(3) 0.1035(16) Uani 1 1 d . . . . .
H24 H 0.5892 0.2201 0.5669 0.124 Uiso 1 1 calc R U . . .
C31 C 0.9890(7) 0.7067(6) 0.3530(5) 0.136(2) Uani 1 1 d . . . . .
H31 H 1.0179 0.7467 0.4284 0.163 Uiso 1 1 calc R U . . .
C25 C 0.6603(8) 0.0805(5) 0.5017(4) 0.145(3) Uani 1 1 d . . . . .
H25 H 0.7061 0.0697 0.5663 0.174 Uiso 1 1 calc R U . . .
O8 O 0.4823(9) 0.6695(6) 0.2313(6) 0.205(3) Uani 1 1 d . . . . .
H8O H 0.5003 0.7339 0.2330 0.307 Uiso 1 1 calc R U . . .
C35 C 0.3952(9) 0.5963(10) 0.1253(6) 0.238(6) Uani 1 1 d . . . . .
H35C H 0.3068 0.5728 0.1230 0.357 Uiso 1 1 calc R U . . .
H35B H 0.4336 0.5299 0.1027 0.357 Uiso 1 1 calc R U . . .
H35A H 0.3845 0.6351 0.0766 0.357 Uiso 1 1 calc R U . . .
H7O H 0.382(5) 0.544(4) 0.386(3) 0.15(2) Uiso 1 1 d D . . . .
H7O' H 0.340(6) 0.422(3) 0.325(5) 0.14(2) Uiso 1 1 d 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
O4 C28 1.245(4) . ?
N3 C6 1.482(4) . ?
N3 C7 1.491(4) . ?
N3 H3N' 0.8900 . ?
N3 H3N 0.8900 . ?
O3 C28 1.249(4) . ?
O2 C22 1.225(4) . ?
N4 C27 1.324(4) . ?
N4 C23 1.332(4) . ?
N2 C1 1.316(4) . ?
N2 C3 1.365(5) . ?
N2 C4 1.454(4) . ?
C8 C9 1.396(4) . ?
C8 C21 1.408(4) . ?
C8 C7 1.515(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.418(4) . ?
C9 C14 1.432(4) . ?
C6 C5 1.498(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O1 C22 1.262(4) . ?
N1 C1 1.297(5) . ?
N1 C2 1.345(5) . ?
N1 H1N 0.8600 . ?
C28 C27 1.499(4) . ?
O6 C29 1.319(5) . ?
O6 H6O 0.8200 . ?
C10 C11 1.342(5) . ?
C10 H10 0.9300 . ?
C21 C20 1.425(5) . ?
C21 C16 1.443(5) . ?
O7 H7O 0.93(2) . ?
O7 H7O' 0.91(2) . ?
C15 C16 1.371(5) . ?
C15 C14 1.379(5) . ?
C15 H15 0.9300 . ?
C14 C13 1.430(5) . ?
C5 C4 1.525(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C27 C26 1.371(5) . ?
O5 C33 1.370(5) . ?
O5 H5O 0.8200 . ?
C23 C24 1.359(5) . ?
C23 C22 1.517(5) . ?
C16 C17 1.420(5) . ?
C20 C19 1.361(6) . ?
C20 H20 0.9300 . ?
C1 H1 0.9300 . ?
C13 C12 1.326(6) . ?
C13 H13 0.9300 . ?
C29 C30 1.339(6) . ?
C29 C34 1.398(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C33 C32 1.349(6) . ?
C33 C34 1.385(6) . ?
C34 H34 0.9300 . ?
C17 C18 1.327(7) . ?
C17 H17 0.9300 . ?
C3 C2 1.321(6) . ?
C3 H3 0.9300 . ?
C11 C12 1.408(6) . ?
C11 H11 0.9300 . ?
C19 C18 1.407(8) . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C2 H2 0.9300 . ?
C30 C31 1.375(7) . ?
C30 H30 0.9300 . ?
C32 C31 1.354(7) . ?
C32 H32 0.9300 . ?
C26 C25 1.362(6) . ?
C26 H26 0.9300 . ?
C24 C25 1.378(7) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C25 H25 0.9300 . ?
O8 C35 1.380(9) . ?
O8 H8O 0.8200 . ?
C35 H35C 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35A 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
C6 N3 C7 112.9(2) . . ?
C6 N3 H3N' 109.0 . . ?
C7 N3 H3N' 109.0 . . ?
C6 N3 H3N 109.0 . . ?
C7 N3 H3N 109.0 . . ?
H3N' N3 H3N 107.8 . . ?
C27 N4 C23 117.9(3) . . ?
C1 N2 C3 106.8(3) . . ?
C1 N2 C4 127.0(3) . . ?
C3 N2 C4 126.0(3) . . ?
C9 C8 C21 120.7(3) . . ?
C9 C8 C7 118.4(3) . . ?
C21 C8 C7 120.9(3) . . ?
N3 C7 C8 112.2(2) . . ?
N3 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C9 C10 123.0(3) . . ?
C8 C9 C14 119.6(3) . . ?
C10 C9 C14 117.4(3) . . ?
N3 C6 C5 111.5(2) . . ?
N3 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C1 N1 C2 109.0(3) . . ?
C1 N1 H1N 125.5 . . ?
C2 N1 H1N 125.5 . . ?
O4 C28 O3 124.7(3) . . ?
O4 C28 C27 117.9(3) . . ?
O3 C28 C27 117.4(3) . . ?
C29 O6 H6O 109.5 . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C8 C21 C20 124.1(3) . . ?
C8 C21 C16 118.7(3) . . ?
C20 C21 C16 117.2(3) . . ?
H7O O7 H7O' 103(5) . . ?
C16 C15 C14 122.6(3) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C14 C13 122.4(3) . . ?
C15 C14 C9 119.0(3) . . ?
C13 C14 C9 118.6(3) . . ?
C6 C5 C4 111.7(3) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N4 C27 C26 122.8(3) . . ?
N4 C27 C28 117.2(3) . . ?
C26 C27 C28 120.0(3) . . ?
C33 O5 H5O 109.5 . . ?
N4 C23 C24 122.8(3) . . ?
N4 C23 C22 116.7(3) . . ?
C24 C23 C22 120.5(3) . . ?
C15 C16 C17 121.5(4) . . ?
C15 C16 C21 119.3(3) . . ?
C17 C16 C21 119.1(4) . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
O2 C22 O1 126.0(3) . . ?
O2 C22 C23 119.1(3) . . ?
O1 C22 C23 114.9(3) . . ?
N1 C1 N2 109.4(3) . . ?
N1 C1 H1 125.3 . . ?
N2 C1 H1 125.3 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
O6 C29 C30 122.9(4) . . ?
O6 C29 C34 117.6(4) . . ?
C30 C29 C34 119.4(4) . . ?
N2 C4 C5 111.6(3) . . ?
N2 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C32 C33 O5 122.0(4) . . ?
C32 C33 C34 121.0(4) . . ?
O5 C33 C34 116.8(4) . . ?
C33 C34 C29 118.9(4) . . ?
C33 C34 H34 120.6 . . ?
C29 C34 H34 120.6 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C2 C3 N2 107.8(4) . . ?
C2 C3 H3 126.1 . . ?
N2 C3 H3 126.1 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C3 C2 N1 107.0(4) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C33 C32 C31 118.9(5) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C25 C26 C27 118.6(4) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C32 C31 C30 121.5(5) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C35 O8 H8O 109.5 . . ?
O8 C35 H35C 109.5 . . ?
O8 C35 H35B 109.5 . . ?
H35C C35 H35B 109.5 . . ?
O8 C35 H35A 109.5 . . ?
H35C C35 H35A 109.5 . . ?
H35B C35 H35A 109.5 . . ?

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_Anth35pdcRes
_database_code_depnum_ccdc_archive 'CCDC 2099936'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-10-29 deposited with the CCDC.	2022-03-01 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            'C61 H59 N7 O8'
_chemical_formula_weight         1018.15

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.8880(9)
_cell_length_b                   12.0827(10)
_cell_length_c                   20.6944(19)
_cell_angle_alpha                91.546(3)
_cell_angle_beta                 92.109(3)
_cell_angle_gamma                107.956(3)
_cell_volume                     2586.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      24.42

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78834
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.773
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9156
_reflns_number_gt                5940
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0710P)²+1.9786P] 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         9156
_refine_ls_number_parameters     692
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.010
_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 0.4281(2) 0.61305(18) 0.54472(10) 0.0409(5) Uani 1 1 d . . . . .
H3N' H 0.4432 0.5562 0.5670 0.049 Uiso 1 1 calc R U . . .
H3N H 0.4374 0.5988 0.5031 0.049 Uiso 1 1 calc R U . . .
N7 N 0.3992(2) 0.59379(19) 0.95989(10) 0.0412(5) Uani 1 1 d . . . . .
H7N' H 0.4224 0.6034 1.0019 0.049 Uiso 1 1 calc R U . . .
H7N H 0.4136 0.5291 0.9453 0.049 Uiso 1 1 calc R U . . .
O6 O 0.2241(2) -0.07125(18) 0.24625(13) 0.0711(7) Uani 1 1 d . . . . .
H6O H 0.2951 -0.0814 0.2496 0.107 Uiso 1 1 calc R U . . .
O2 O 0.4938(3) 0.5058(2) 0.36006(12) 0.0753(7) Uani 1 1 d . . . . .
O1 O 0.4834(3) 0.6591(2) 0.41818(11) 0.0803(7) Uani 1 1 d . . . . .
O4 O 0.4809(3) 0.6972(2) 0.07738(11) 0.0783(7) Uani 1 1 d . . . . .
O8 O 0.7170(3) 0.1712(2) 0.13555(11) 0.0782(7) Uani 1 1 d . . . . .
H8O H 0.7072 0.1266 0.1038 0.117 Uiso 1 1 calc R U . . .
N4 N 0.4112(3) 0.8209(2) 0.25430(12) 0.0563(7) Uani 1 1 d . . . . .
O3 O 0.5320(3) 0.5531(2) 0.12122(13) 0.0876(8) Uani 1 1 d . . . . .
N6 N 0.6890(3) 0.9202(2) 0.94459(12) 0.0558(7) Uani 1 1 d . . . . .
N2 N 0.7337(3) 0.9367(2) 0.54795(13) 0.0567(7) Uani 1 1 d . . . . .
O5 O 0.4859(3) 0.3243(2) 0.27373(15) 0.0875(8) Uani 1 1 d D . . . .
O7 O 0.6778(3) 0.1558(2) 0.35958(11) 0.0864(8) Uani 1 1 d . . . . .
H7O H 0.6878 0.1184 0.3907 0.130 Uiso 1 1 calc R U . . .
N5 N 0.6812(3) 1.0472(3) 1.02164(14) 0.0688(8) Uani 1 1 d . . . . .
C26 C 0.4800(3) 0.6836(2) 0.19152(13) 0.0447(7) Uani 1 1 d . . . . .
C25 C 0.4951(3) 0.6278(2) 0.24653(14) 0.0466(7) Uani 1 1 d . . . . .
H25 H 0.5214 0.5617 0.2437 0.056 Uiso 1 1 calc R U . . .
C48 C 0.1762(3) 0.4810(3) 0.98983(14) 0.0482(7) Uani 1 1 d . . . . .
C8 C 0.1949(3) 0.4944(3) 0.53930(15) 0.0501(7) Uani 1 1 d . . . . .
C47 C 0.2588(3) 0.5789(3) 0.95180(15) 0.0526(8) Uani 1 1 d . . . . .
H47A H 0.2324 0.5640 0.9063 0.063 Uiso 1 1 calc R U . . .
H47B H 0.2438 0.6509 0.9654 0.063 Uiso 1 1 calc R U . . .
N1 N 0.6989(3) 1.0510(3) 0.47307(15) 0.0765(9) Uani 1 1 d . . . . .
C23 C 0.4716(3) 0.6688(2) 0.30610(13) 0.0462(7) Uani 1 1 d . . . . .
C6 C 0.5248(3) 0.7252(2) 0.56608(15) 0.0503(7) Uani 1 1 d . . . . .
H6B H 0.5156 0.7408 0.6116 0.060 Uiso 1 1 calc R U . . .
H6A H 0.5088 0.7875 0.5419 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4993(3) 0.6407(3) 0.12316(17) 0.0564(8) Uani 1 1 d . . . . .
C49 C 0.1380(3) 0.5033(3) 1.05172(14) 0.0498(7) Uani 1 1 d . . . . .
C5 C 0.6610(3) 0.7236(3) 0.55605(15) 0.0533(8) Uani 1 1 d . . . . .
H5A H 0.6697 0.7072 0.5106 0.064 Uiso 1 1 calc R U . . .
H5B H 0.6770 0.6615 0.5804 0.064 Uiso 1 1 calc R U . . .
C45 C 0.6225(3) 0.7067(3) 0.93722(15) 0.0536(8) Uani 1 1 d . . . . .
H45B H 0.6409 0.7040 0.9833 0.064 Uiso 1 1 calc R U . . .
H45A H 0.6413 0.6417 0.9158 0.064 Uiso 1 1 calc R U . . .
C61 C 0.1331(3) 0.3673(3) 0.96194(14) 0.0499(7) Uani 1 1 d . . . . .
C7 C 0.2916(3) 0.6117(2) 0.55370(15) 0.0503(7) Uani 1 1 d . . . . .
H7B H 0.2840 0.6361 0.5980 0.060 Uiso 1 1 calc R U . . .
H7A H 0.2719 0.6675 0.5256 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4379(3) 0.7794(3) 0.19840(14) 0.0533(8) Uani 1 1 d . . . . .
H28 H 0.4274 0.8177 0.1612 0.064 Uiso 1 1 calc R U . . .
C46 C 0.4810(3) 0.6941(3) 0.92547(15) 0.0518(7) Uani 1 1 d . . . . .
H46B H 0.4647 0.7648 0.9404 0.062 Uiso 1 1 calc R U . . .
H46A H 0.4587 0.6829 0.8794 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1408(3) 0.4636(3) 0.47591(17) 0.0578(8) Uani 1 1 d . . . . .
C34 C 0.3592(3) 0.1282(3) 0.25882(15) 0.0556(8) Uani 1 1 d . . . . .
H34 H 0.4339 0.1064 0.2621 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4292(3) 0.7664(3) 0.30706(14) 0.0545(8) Uani 1 1 d . . . . .
H22 H 0.4126 0.7951 0.3468 0.065 Uiso 1 1 calc R U . . .
C33 C 0.2394(3) 0.0449(3) 0.24959(14) 0.0547(8) Uani 1 1 d . . . . .
C9 C 0.1551(3) 0.4173(3) 0.58953(18) 0.0606(9) Uani 1 1 d . . . . .
C56 C 0.0491(3) 0.2750(3) 0.99601(17) 0.0584(8) Uani 1 1 d . . . . .
C44 C 0.7086(3) 0.8188(3) 0.91260(16) 0.0602(8) Uani 1 1 d . . . . .
H44B H 0.7982 0.8217 0.9196 0.072 Uiso 1 1 calc R U . . .
H44A H 0.6914 0.8208 0.8664 0.072 Uiso 1 1 calc R U . . .
C39 C 0.7222(3) 0.1128(3) 0.19006(15) 0.0552(8) Uani 1 1 d . . . . .
C54 C 0.0569(3) 0.4089(3) 1.08627(15) 0.0586(8) Uani 1 1 d . . . . .
C24 C 0.4847(3) 0.6071(3) 0.36674(16) 0.0590(8) Uani 1 1 d . . . . .
C50 C 0.1735(3) 0.6162(3) 1.08315(18) 0.0670(9) Uani 1 1 d . . . . .
H50 H 0.2260 0.6797 1.0625 0.080 Uiso 1 1 calc R U . . .
C29 C 0.3663(4) 0.2447(3) 0.26310(17) 0.0640(9) Uani 1 1 d . . . . .
C4 C 0.7607(3) 0.8381(3) 0.57723(16) 0.0595(8) Uani 1 1 d . . . . .
H4B H 0.7622 0.8479 0.6240 0.071 Uiso 1 1 calc R U . . .
H4A H 0.8455 0.8363 0.5654 0.071 Uiso 1 1 calc R U . . .
C60 C 0.1671(3) 0.3374(3) 0.89974(16) 0.0638(9) Uani 1 1 d . . . . .
H60 H 0.2224 0.3948 0.8761 0.077 Uiso 1 1 calc R U . . .
C35 C 0.7047(3) 0.1057(3) 0.30468(16) 0.0577(8) Uani 1 1 d . . . . .
C40 C 0.7036(3) 0.1624(3) 0.24790(16) 0.0595(8) Uani 1 1 d . . . . .
H40 H 0.6902 0.2348 0.2487 0.071 Uiso 1 1 calc R U . . .
C55 C 0.0144(3) 0.2987(3) 1.05687(18) 0.0653(9) Uani 1 1 d . . . . .
H55 H -0.0398 0.2382 1.0791 0.078 Uiso 1 1 calc R U . . .
C41 C 0.7088(3) 0.9514(3) 1.00734(17) 0.0669(9) Uani 1 1 d . . . . .
H41 H 0.7389 0.9095 1.0378 0.080 Uiso 1 1 calc R U . . .
C43 C 0.6436(4) 1.0016(3) 0.91684(17) 0.0682(9) Uani 1 1 d . . . . .
H43 H 0.6204 1.0038 0.8733 0.082 Uiso 1 1 calc R U . . .
C20 C 0.1752(4) 0.5386(4) 0.42301(17) 0.0709(10) Uani 1 1 d . . . . .
H20 H 0.2359 0.6119 0.4297 0.085 Uiso 1 1 calc R U . . .
C3 C 0.6786(4) 1.0114(3) 0.57653(17) 0.0657(9) Uani 1 1 d . . . . .
H3 H 0.6587 1.0140 0.6198 0.079 Uiso 1 1 calc R U . . .
C32 C 0.1289(3) 0.0773(3) 0.24381(16) 0.0646(9) Uani 1 1 d . . . . .
H32 H 0.0484 0.0211 0.2379 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6388(4) 1.0779(3) 0.96426(18) 0.0696(10) Uani 1 1 d . . . . .
H42 H 0.6105 1.1424 0.9587 0.083 Uiso 1 1 calc R U . . .
C16 C 0.0465(3) 0.3535(4) 0.4628(2) 0.0735(11) Uani 1 1 d . . . . .
C36 C 0.7279(4) -0.0003(3) 0.30405(17) 0.0682(10) Uani 1 1 d . . . . .
H36 H 0.7299 -0.0387 0.3423 0.082 Uiso 1 1 calc R U . . .
C51 C 0.1319(4) 0.6324(4) 1.1429(2) 0.0832(12) Uani 1 1 d . . . . .
H51 H 0.1555 0.7069 1.1621 0.100 Uiso 1 1 calc R U . . .
C10 C 0.2031(4) 0.4435(4) 0.65498(19) 0.0751(10) Uani 1 1 d . . . . .
H10 H 0.2671 0.5137 0.6653 0.090 Uiso 1 1 calc R U . . .
C38 C 0.7456(4) 0.0072(3) 0.18886(17) 0.0733(10) Uani 1 1 d . . . . .
H38 H 0.7595 -0.0265 0.1500 0.088 Uiso 1 1 calc R U . . .
C53 C 0.0177(4) 0.4313(4) 1.14868(18) 0.0762(11) Uani 1 1 d . . . . .
H53 H -0.0344 0.3701 1.1712 0.091 Uiso 1 1 calc R U . . .
C2 C 0.6586(4) 1.0802(3) 0.53057(17) 0.0695(10) Uani 1 1 d . . . . .
H2 H 0.6222 1.1397 0.5370 0.083 Uiso 1 1 calc R U . . .
C57 C 0.0021(4) 0.1615(3) 0.9664(2) 0.0794(11) Uani 1 1 d . . . . .
H57 H -0.0533 0.1017 0.9885 0.095 Uiso 1 1 calc R U . . .
C30 C 0.2566(4) 0.2773(3) 0.25688(19) 0.0778(11) Uani 1 1 d . . . . .
H30 H 0.2618 0.3555 0.2594 0.093 Uiso 1 1 calc R U . . .
C37 C 0.7480(4) -0.0479(3) 0.24632(18) 0.0820(12) Uani 1 1 d . . . . .
H37 H 0.7637 -0.1194 0.2457 0.098 Uiso 1 1 calc R U . . .
C52 C 0.0541(4) 0.5387(5) 1.17557(19) 0.0863(13) Uani 1 1 d . . . . .
H52 H 0.0275 0.5513 1.2165 0.104 Uiso 1 1 calc R U . . .
C14 C 0.0594(4) 0.3077(3) 0.5762(2) 0.0783(11) Uani 1 1 d . . . . .
C31 C 0.1385(4) 0.1925(3) 0.24689(19) 0.0795(11) Uani 1 1 d . . . . .
H31 H 0.0640 0.2144 0.2422 0.095 Uiso 1 1 calc R U . . .
C1 C 0.7429(4) 0.9643(3) 0.48599(18) 0.0738(10) Uani 1 1 d . . . . .
H1 H 0.7769 0.9259 0.4552 0.089 Uiso 1 1 calc R U . . .
C59 C 0.1206(4) 0.2271(4) 0.8741(2) 0.0838(12) Uani 1 1 d . . . . .
H59 H 0.1459 0.2102 0.8335 0.101 Uiso 1 1 calc R U . . .
C15 C 0.0096(4) 0.2790(3) 0.5131(3) 0.0885(14) Uani 1 1 d . . . . .
H15 H -0.0513 0.2066 0.5043 0.106 Uiso 1 1 calc R U . . .
C58 C 0.0365(4) 0.1394(4) 0.9070(3) 0.0912(14) Uani 1 1 d . . . . .
H58 H 0.0037 0.0649 0.8880 0.109 Uiso 1 1 calc R U . . .
C17 C -0.0070(4) 0.3223(5) 0.3988(3) 0.1000(16) Uani 1 1 d . . . . .
H17 H -0.0681 0.2498 0.3903 0.120 Uiso 1 1 calc R U . . .
C18 C 0.0287(5) 0.3951(6) 0.3507(3) 0.112(2) Uani 1 1 d . . . . .
H18 H -0.0071 0.3733 0.3091 0.134 Uiso 1 1 calc R U . . .
C19 C 0.1202(5) 0.5042(5) 0.3633(2) 0.0983(15) Uani 1 1 d . . . . .
H19 H 0.1441 0.5546 0.3295 0.118 Uiso 1 1 calc R U . . .
C11 C 0.1579(5) 0.3686(5) 0.7025(2) 0.1031(15) Uani 1 1 d . . . . .
H11 H 0.1910 0.3882 0.7448 0.124 Uiso 1 1 calc R U . . .
C13 C 0.0155(5) 0.2320(4) 0.6280(3) 0.1139(18) Uani 1 1 d . . . . .
H13 H -0.0467 0.1602 0.6194 0.137 Uiso 1 1 calc R U . . .
C12 C 0.0628(6) 0.2630(6) 0.6888(4) 0.127(2) Uani 1 1 d . . . . .
H12 H 0.0315 0.2133 0.7221 0.152 Uiso 1 1 calc R U . . .
H5O H 0.457(7) 0.393(4) 0.289(3) 0.24(3) Uiso 1 1 d 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 C6 1.481(4) . ?
N3 C7 1.499(4) . ?
N3 H3N' 0.8900 . ?
N3 H3N 0.8900 . ?
N7 C46 1.482(4) . ?
N7 C47 1.486(4) . ?
N7 H7N' 0.8900 . ?
N7 H7N 0.8900 . ?
O6 C33 1.361(4) . ?
O6 H6O 0.8200 . ?
O2 C24 1.263(4) . ?
O1 C24 1.224(4) . ?
O4 C27 1.228(4) . ?
O8 C39 1.355(4) . ?
O8 H8O 0.8200 . ?
N4 C28 1.326(4) . ?
N4 C22 1.329(4) . ?
O3 C27 1.217(4) . ?
N6 C41 1.333(4) . ?
N6 C43 1.359(4) . ?
N6 C44 1.454(4) . ?
N2 C1 1.333(4) . ?
N2 C3 1.363(4) . ?
N2 C4 1.454(4) . ?
O5 H5O 1.025(9) . ?
O5 C29 1.365(4) . ?
O5 H5O 1.025(9) . ?
O7 C35 1.356(4) . ?
O7 H7O 0.8200 . ?
N5 C41 1.312(4) . ?
N5 C42 1.360(4) . ?
C26 C25 1.369(4) . ?
C26 C28 1.376(4) . ?
C26 C27 1.537(4) . ?
C25 C23 1.378(4) . ?
C25 H25 0.9300 . ?
C48 C49 1.405(4) . ?
C48 C61 1.408(4) . ?
C48 C47 1.508(4) . ?
C8 C9 1.404(4) . ?
C8 C21 1.410(4) . ?
C8 C7 1.497(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
N1 C1 1.310(5) . ?
N1 C2 1.358(4) . ?
C23 C22 1.393(4) . ?
C23 C24 1.501(4) . ?
C6 C5 1.511(4) . ?
C6 H6B 0.9700 . ?
C6 H6A 0.9700 . ?
C49 C50 1.428(4) . ?
C49 C54 1.436(5) . ?
C5 C4 1.514(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C45 C44 1.505(4) . ?
C45 C46 1.511(4) . ?
C45 H45B 0.9700 . ?
C45 H45A 0.9700 . ?
C61 C60 1.420(4) . ?
C61 C56 1.427(4) . ?
C7 H7B 0.9700 . ?
C7 H7A 0.9700 . ?
C28 H28 0.9300 . ?
C46 H46B 0.9700 . ?
C46 H46A 0.9700 . ?
C21 C16 1.419(5) . ?
C21 C20 1.426(5) . ?
C34 C33 1.383(4) . ?
C34 C29 1.385(4) . ?
C34 H34 0.9300 . ?
C22 H22 0.9300 . ?
C33 C32 1.378(4) . ?
C9 C14 1.423(5) . ?
C9 C10 1.425(5) . ?
C56 C55 1.376(5) . ?
C56 C57 1.420(5) . ?
C44 H44B 0.9700 . ?
C44 H44A 0.9700 . ?
C39 C40 1.373(4) . ?
C39 C38 1.375(4) . ?
C54 C55 1.383(5) . ?
C54 C53 1.421(5) . ?
C50 C51 1.362(5) . ?
C50 H50 0.9300 . ?
C29 C30 1.371(5) . ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?
C60 C59 1.357(5) . ?
C60 H60 0.9300 . ?
C35 C40 1.378(4) . ?
C35 C36 1.380(4) . ?
C40 H40 0.9300 . ?
C55 H55 0.9300 . ?
C41 H41 0.9300 . ?
C43 C42 1.343(5) . ?
C43 H43 0.9300 . ?
C20 C19 1.350(5) . ?
C20 H20 0.9300 . ?
C3 C2 1.335(5) . ?
C3 H3 0.9300 . ?
C32 C31 1.363(5) . ?
C32 H32 0.9300 . ?
C42 H42 0.9300 . ?
C16 C15 1.384(6) . ?
C16 C17 1.419(6) . ?
C36 C37 1.366(5) . ?
C36 H36 0.9300 . ?
C51 C52 1.396(6) . ?
C51 H51 0.9300 . ?
C10 C11 1.356(5) . ?
C10 H10 0.9300 . ?
C38 C37 1.382(5) . ?
C38 H38 0.9300 . ?
C53 C52 1.333(6) . ?
C53 H53 0.9300 . ?
C2 H2 0.9300 . ?
C57 C58 1.341(6) . ?
C57 H57 0.9300 . ?
C30 C31 1.379(5) . ?
C30 H30 0.9300 . ?
C37 H37 0.9300 . ?
C52 H52 0.9300 . ?
C14 C15 1.387(6) . ?
C14 C13 1.427(6) . ?
C31 H31 0.9300 . ?
C1 H1 0.9300 . ?
C59 C58 1.384(6) . ?
C59 H59 0.9300 . ?
C15 H15 0.9300 . ?
C58 H58 0.9300 . ?
C17 C18 1.334(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C11 C12 1.387(7) . ?
C11 H11 0.9300 . ?
C13 C12 1.341(8) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?

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
C6 N3 C7 113.0(2) . . ?
C6 N3 H3N' 109.0 . . ?
C7 N3 H3N' 109.0 . . ?
C6 N3 H3N 109.0 . . ?
C7 N3 H3N 109.0 . . ?
H3N' N3 H3N 107.8 . . ?
C46 N7 C47 113.3(2) . . ?
C46 N7 H7N' 108.9 . . ?
C47 N7 H7N' 108.9 . . ?
C46 N7 H7N 108.9 . . ?
C47 N7 H7N 108.9 . . ?
H7N' N7 H7N 107.7 . . ?
C33 O6 H6O 109.5 . . ?
C39 O8 H8O 109.5 . . ?
C28 N4 C22 116.8(2) . . ?
C41 N6 C43 105.7(3) . . ?
C41 N6 C44 127.2(3) . . ?
C43 N6 C44 127.0(3) . . ?
C1 N2 C3 105.6(3) . . ?
C1 N2 C4 127.3(3) . . ?
C3 N2 C4 126.7(3) . . ?
H5O O5 C29 98(4) . . ?
H5O O5 H5O 0(10) . . ?
C29 O5 H5O 98(4) . . ?
C35 O7 H7O 109.5 . . ?
C41 N5 C42 104.4(3) . . ?
C25 C26 C28 117.2(3) . . ?
C25 C26 C27 123.7(3) . . ?
C28 C26 C27 119.0(3) . . ?
C26 C25 C23 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C23 C25 H25 119.7 . . ?
C49 C48 C61 119.9(3) . . ?
C49 C48 C47 120.5(3) . . ?
C61 C48 C47 119.5(3) . . ?
C9 C8 C21 120.4(3) . . ?
C9 C8 C7 119.7(3) . . ?
C21 C8 C7 119.8(3) . . ?
N7 C47 C48 113.3(2) . . ?
N7 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
N7 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C1 N1 C2 104.4(3) . . ?
C25 C23 C22 117.0(2) . . ?
C25 C23 C24 121.3(3) . . ?
C22 C23 C24 121.6(3) . . ?
N3 C6 C5 111.6(2) . . ?
N3 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
N3 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
H6B C6 H6A 108.0 . . ?
O3 C27 O4 127.5(3) . . ?
O3 C27 C26 114.8(3) . . ?
O4 C27 C26 117.7(3) . . ?
C48 C49 C50 124.0(3) . . ?
C48 C49 C54 119.3(3) . . ?
C50 C49 C54 116.7(3) . . ?
C6 C5 C4 112.0(2) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C44 C45 C46 112.0(2) . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
H45B C45 H45A 107.9 . . ?
C48 C61 C60 123.4(3) . . ?
C48 C61 C56 120.1(3) . . ?
C60 C61 C56 116.5(3) . . ?
C8 C7 N3 113.0(2) . . ?
C8 C7 H7B 109.0 . . ?
N3 C7 H7B 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N3 C7 H7A 109.0 . . ?
H7B C7 H7A 107.8 . . ?
N4 C28 C26 124.6(3) . . ?
N4 C28 H28 117.7 . . ?
C26 C28 H28 117.7 . . ?
N7 C46 C45 110.7(2) . . ?
N7 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
N7 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
H46B C46 H46A 108.1 . . ?
C8 C21 C16 119.7(3) . . ?
C8 C21 C20 123.2(3) . . ?
C16 C21 C20 117.1(3) . . ?
C33 C34 C29 119.1(3) . . ?
C33 C34 H34 120.5 . . ?
C29 C34 H34 120.5 . . ?
N4 C22 C23 123.7(3) . . ?
N4 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
O6 C33 C32 116.9(3) . . ?
O6 C33 C34 122.6(3) . . ?
C32 C33 C34 120.5(3) . . ?
C8 C9 C14 119.6(3) . . ?
C8 C9 C10 123.5(3) . . ?
C14 C9 C10 116.8(4) . . ?
C55 C56 C57 121.4(4) . . ?
C55 C56 C61 119.0(3) . . ?
C57 C56 C61 119.6(3) . . ?
N6 C44 C45 112.1(3) . . ?
N6 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
N6 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
H44B C44 H44A 107.9 . . ?
O8 C39 C40 118.0(3) . . ?
O8 C39 C38 122.1(3) . . ?
C40 C39 C38 119.9(3) . . ?
C55 C54 C53 121.3(4) . . ?
C55 C54 C49 119.2(3) . . ?
C53 C54 C49 119.4(3) . . ?
O1 C24 O2 126.0(3) . . ?
O1 C24 C23 116.9(3) . . ?
O2 C24 C23 117.1(3) . . ?
C51 C50 C49 121.2(4) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
O5 C29 C30 122.0(3) . . ?
O5 C29 C34 117.4(3) . . ?
C30 C29 C34 120.6(3) . . ?
N2 C4 C5 112.1(3) . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
H4B C4 H4A 107.9 . . ?
C59 C60 C61 121.4(4) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
O7 C35 C40 117.7(3) . . ?
O7 C35 C36 122.2(3) . . ?
C40 C35 C36 120.1(3) . . ?
C39 C40 C35 120.5(3) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C56 C55 C54 122.5(3) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.8 . . ?
N5 C41 N6 112.9(3) . . ?
N5 C41 H41 123.5 . . ?
N6 C41 H41 123.5 . . ?
C42 C43 N6 106.9(3) . . ?
C42 C43 H43 126.6 . . ?
N6 C43 H43 126.6 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C31 C32 C33 119.4(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C43 C42 N5 110.1(3) . . ?
C43 C42 H42 125.0 . . ?
N5 C42 H42 125.0 . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 C21 118.7(4) . . ?
C17 C16 C21 119.6(5) . . ?
C37 C36 C35 118.8(3) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C50 C51 C52 120.8(4) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C52 C53 C54 121.1(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C3 C2 N1 110.4(3) . . ?
C3 C2 H2 124.8 . . ?
N1 C2 H2 124.8 . . ?
C58 C57 C56 121.0(4) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C36 C37 C38 121.8(3) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C53 C52 C51 120.7(4) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C15 C14 C9 118.7(4) . . ?
C15 C14 C13 122.1(5) . . ?
C9 C14 C13 119.2(5) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
N1 C1 N2 112.9(3) . . ?
N1 C1 H1 123.6 . . ?
N2 C1 H1 123.6 . . ?
C60 C59 C58 121.4(4) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C16 C15 C14 122.9(4) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C57 C58 C59 120.1(4) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 121.9(5) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C12 C13 C14 120.9(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_Anth26pdc
_database_code_depnum_ccdc_archive 'CCDC 2099505'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-10-29 deposited with the CCDC.	2022-03-01 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            'C71 H66 N10 O17'
_chemical_formula_weight         1331.33

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.9684(14)
_cell_length_b                   14.022(2)
_cell_length_c                   26.653(4)
_cell_angle_alpha                101.059(5)
_cell_angle_beta                 94.792(5)
_cell_angle_gamma                95.101(5)
_cell_volume                     3259.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9822
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      20.32

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            134264
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.783
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11550
_reflns_number_gt                7298
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²+0.2310P] 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         11550
_refine_ls_number_parameters     905
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.2174
_refine_ls_wR_factor_gt          0.1769
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_restrained_S_all      6.499
_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
O8 O 1.2304(2) 0.24815(16) 0.87149(8) 0.0551(6) Uani 1 1 d . . . . .
O7 O 0.9848(2) 0.20281(17) 0.86149(8) 0.0562(6) Uani 1 1 d . . . . .
O15 O 0.0543(2) 0.17394(18) -0.05229(8) 0.0571(6) Uani 1 1 d D . . . .
O2 O 0.4712(2) 0.20914(16) 0.58702(8) 0.0544(6) Uani 1 1 d . . . . .
O3 O 0.0650(2) 0.16987(17) 0.46339(8) 0.0558(6) Uani 1 1 d . . . . .
O10 O 0.9896(2) 0.18052(19) 0.37398(8) 0.0621(6) Uani 1 1 d D . . . .
O13 O 0.4599(2) 0.19199(17) 0.07083(9) 0.0591(6) Uani 1 1 d . . . . .
N3 N 0.3616(2) 0.26072(15) 0.97697(8) 0.0366(5) Uani 1 1 d . . . . .
H3N' H 0.3280 0.2365 1.0029 0.044 Uiso 1 1 calc R U . . .
H3N H 0.2829 0.2625 0.9546 0.044 Uiso 1 1 calc R U . . .
O9 O 1.2300(2) 0.23617(17) 0.37850(9) 0.0630(6) Uani 1 1 d . . . . .
N4 N 0.1729(2) 0.16528(16) 0.55949(9) 0.0399(6) Uani 1 1 d . . . . .
N10 N 0.1594(2) 0.15896(16) 0.04167(9) 0.0400(6) Uani 1 1 d . . . . .
O14 O 0.4166(3) 0.19702(19) 0.15255(9) 0.0670(7) Uani 1 1 d D . . . .
N8 N 0.3694(2) 0.26343(15) 0.49350(9) 0.0403(6) Uani 1 1 d D . . . .
H8N' H 0.3452 0.2432 0.5217 0.048 Uiso 1 1 calc R U . . .
H8N H 0.2850 0.2619 0.4732 0.048 Uiso 1 1 calc R U . . .
N2 N 0.5349(3) 0.08130(17) 0.85188(9) 0.0429(6) Uani 1 1 d . . . . .
N9 N 0.9330(3) 0.22338(17) 0.28098(9) 0.0431(6) Uani 1 1 d . . . . .
O11 O 0.7064(3) 0.12647(19) 0.20848(9) 0.0710(7) Uani 1 1 d . . . . .
O16 O -0.1736(2) 0.1091(2) -0.04357(9) 0.0724(7) Uani 1 1 d . . . . .
N5 N 0.9551(3) 0.26618(19) 0.77196(9) 0.0486(6) Uani 1 1 d . . . . .
N7 N 0.5357(3) 0.05903(18) 0.37296(10) 0.0475(6) Uani 1 1 d . . . . .
O4 O -0.1615(3) 0.1047(2) 0.47457(9) 0.0774(8) Uani 1 1 d . . . . .
O12 O 0.6799(3) 0.26769(19) 0.18454(10) 0.0818(8) Uani 1 1 d . . . . .
O1 O 0.4410(3) 0.1959(2) 0.66751(9) 0.0856(8) Uani 1 1 d . . . . .
N1 N 0.6729(3) 0.1551(2) 0.80598(11) 0.0555(7) Uani 1 1 d . . . . .
N6 N 0.6740(3) 0.1162(2) 0.32120(11) 0.0578(7) Uani 1 1 d . . . . .
O5 O 0.7087(3) 0.2206(3) 0.70264(11) 0.1010(11) Uani 1 1 d . . . . .
H5O H 0.6273 0.2197 0.6860 0.151 Uiso 1 1 calc R U . . .
C6 C 0.4682(3) 0.19621(19) 0.95147(11) 0.0393(7) Uani 1 1 d . . . . .
H6B H 0.5506 0.1913 0.9765 0.047 Uiso 1 1 calc R U . . .
H6A H 0.5099 0.2252 0.9248 0.047 Uiso 1 1 calc R U . . .
C44 C 0.3485(3) 0.4435(2) 0.52988(12) 0.0430(7) Uani 1 1 d . . . . .
C35 C 1.1056(3) 0.2398(2) 0.84752(11) 0.0434(7) Uani 1 1 d . . . . .
C8 C 0.3396(3) 0.4372(2) 1.01981(12) 0.0428(7) Uani 1 1 d . . . . .
C42 C 0.4700(3) 0.19662(19) 0.46653(11) 0.0422(7) Uani 1 1 d . . . . .
H42A H 0.5592 0.1953 0.4895 0.051 Uiso 1 1 calc R U . . .
H42B H 0.5016 0.2212 0.4370 0.051 Uiso 1 1 calc R U . . .
C41 C 0.3925(3) 0.09401(19) 0.44878(12) 0.0441(7) Uani 1 1 d . . . . .
H41A H 0.3009 0.0958 0.4271 0.053 Uiso 1 1 calc R U . . .
H41B H 0.3648 0.0685 0.4784 0.053 Uiso 1 1 calc R U . . .
C66 C 0.2106(3) 0.1552(2) 0.08993(11) 0.0444(7) Uani 1 1 d . . . . .
C70 C 0.0135(3) 0.1329(2) 0.02711(11) 0.0437(7) Uani 1 1 d . . . . .
C45 C 0.3638(3) 0.4815(2) 0.58366(12) 0.0466(7) Uani 1 1 d . . . . .
C57 C 0.2576(3) 0.4865(2) 0.49639(12) 0.0459(7) Uani 1 1 d . . . . .
C5 C 0.3921(3) 0.0950(2) 0.92806(11) 0.0437(7) Uani 1 1 d . . . . .
H5B H 0.3665 0.0616 0.9554 0.052 Uiso 1 1 calc R U . . .
H5A H 0.2994 0.1005 0.9079 0.052 Uiso 1 1 calc DR U . . .
C21 C 0.2551(3) 0.4866(2) 0.98785(12) 0.0459(7) Uani 1 1 d . . . . .
C7 C 0.4372(3) 0.3619(2) 0.99666(11) 0.0440(7) Uani 1 1 d . . . . .
H7A H 0.4818 0.3844 0.9685 0.053 Uiso 1 1 calc R U . . .
H7B H 0.5187 0.3589 1.0224 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3936(4) 0.1934(2) 0.62115(12) 0.0505(8) Uani 1 1 d . . . . .
C4 C 0.4908(3) 0.0347(2) 0.89416(11) 0.0446(7) Uani 1 1 d . . . . .
H4A H 0.5806 0.0255 0.9148 0.054 Uiso 1 1 calc R U . . .
H4B H 0.4371 -0.0292 0.8800 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2266(3) 0.1639(2) 0.60761(11) 0.0455(7) Uani 1 1 d . . . . .
C43 C 0.4441(3) 0.36603(19) 0.50790(12) 0.0438(7) Uani 1 1 d . . . . .
H43A H 0.4825 0.3834 0.4775 0.053 Uiso 1 1 calc R U . . .
H43B H 0.5299 0.3674 0.5328 0.053 Uiso 1 1 calc R U . . .
C27 C 0.0269(3) 0.1376(2) 0.54525(11) 0.0455(7) Uani 1 1 d . . . . .
C28 C -0.0315(3) 0.1360(2) 0.49028(12) 0.0485(8) Uani 1 1 d . . . . .
C71 C -0.0440(3) 0.1373(2) -0.02700(11) 0.0450(7) Uani 1 1 d . . . . .
C34 C 1.0906(3) 0.2788(2) 0.79877(11) 0.0455(7) Uani 1 1 d . . . . .
C59 C 1.0670(3) 0.2548(2) 0.30716(11) 0.0455(7) Uani 1 1 d . . . . .
C9 C 0.3456(3) 0.4670(2) 1.07399(12) 0.0476(8) Uani 1 1 d . . . . .
C65 C 0.3761(4) 0.1833(2) 0.10341(12) 0.0502(8) Uani 1 1 d . . . . .
C58 C 1.1021(3) 0.2212(2) 0.35714(12) 0.0466(7) Uani 1 1 d . . . . .
C64 C 0.7477(4) 0.2129(3) 0.20845(11) 0.0526(8) Uani 1 1 d . . . . .
C1 C 0.6737(3) 0.1154(2) 0.84722(12) 0.0514(8) Uani 1 1 d . . . . .
H1 H 0.7583 0.1121 0.8693 0.062 Uiso 1 1 calc R U . . .
C52 C 0.1804(3) 0.5687(2) 0.51677(14) 0.0529(8) Uani 1 1 d . . . . .
C63 C 0.8969(4) 0.2561(2) 0.23776(11) 0.0511(8) Uani 1 1 d . . . . .
C16 C 0.1741(3) 0.5656(2) 1.01013(14) 0.0535(8) Uani 1 1 d . . . . .
C40 C 0.4920(3) 0.0261(2) 0.41915(12) 0.0526(8) Uani 1 1 d . . . . .
H40A H 0.5819 0.0225 0.4413 0.063 Uiso 1 1 calc R U . . .
H40B H 0.4387 -0.0390 0.4093 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4413(3) 0.1014(3) 0.81271(12) 0.0552(8) Uani 1 1 d . . . . .
H3 H 0.3374 0.0863 0.8071 0.066 Uiso 1 1 calc R U . . .
C46 C 0.4585(4) 0.4466(2) 0.62012(13) 0.0566(9) Uani 1 1 d . . . . .
H46 H 0.5110 0.3934 0.6090 0.068 Uiso 1 1 calc R U . . .
C50 C 0.2851(4) 0.5635(2) 0.60301(13) 0.0539(8) Uani 1 1 d . . . . .
C37 C 0.6731(3) 0.0931(2) 0.36677(13) 0.0547(8) Uani 1 1 d . . . . .
H37 H 0.7565 0.0998 0.3908 0.066 Uiso 1 1 calc R U . . .
C56 C 0.2435(4) 0.4563(2) 0.44171(13) 0.0580(9) Uani 1 1 d . . . . .
H56 H 0.2902 0.4027 0.4270 0.070 Uiso 1 1 calc R U . . .
C2 C 0.5288(4) 0.1470(3) 0.78408(13) 0.0593(9) Uani 1 1 d . . . . .
H2 H 0.4967 0.1690 0.7546 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2488(4) 0.4651(2) 0.93301(13) 0.0592(9) Uani 1 1 d . . . . .
H20 H 0.2988 0.4143 0.9169 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2642(4) 0.5458(2) 1.09529(13) 0.0564(9) Uani 1 1 d . . . . .
C10 C 0.4338(4) 0.4245(2) 1.10956(14) 0.0619(9) Uani 1 1 d . . . . .
H10 H 0.4878 0.3729 1.0972 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1821(4) 0.5926(2) 1.06262(15) 0.0600(9) Uani 1 1 d . . . . .
H15 H 0.1306 0.6442 1.0769 0.072 Uiso 1 1 calc R U . . .
C51 C 0.1968(4) 0.6036(2) 0.56914(15) 0.0609(9) Uani 1 1 d . . . . .
H51 H 0.1461 0.6564 0.5823 0.073 Uiso 1 1 calc R U . . .
C69 C -0.0857(4) 0.1030(3) 0.05949(13) 0.0625(9) Uani 1 1 d . . . . .
H69 H -0.1873 0.0862 0.0482 0.075 Uiso 1 1 calc R U . . .
C67 C 0.1172(4) 0.1255(3) 0.12412(12) 0.0612(9) Uani 1 1 d . . . . .
H67 H 0.1559 0.1240 0.1574 0.073 Uiso 1 1 calc R U . . .
C30 C 0.9410(4) 0.3091(3) 0.73082(13) 0.0619(9) Uani 1 1 d . . . . .
C26 C -0.0701(4) 0.1089(3) 0.57827(13) 0.0707(11) Uani 1 1 d . . . . .
H26 H -0.1716 0.0905 0.5674 0.085 Uiso 1 1 calc R U . . .
C24 C 0.1358(4) 0.1342(3) 0.64258(13) 0.0710(11) Uani 1 1 d . . . . .
H24 H 0.1759 0.1322 0.6756 0.085 Uiso 1 1 calc R U . . .
C53 C 0.0950(4) 0.6146(3) 0.48257(18) 0.0713(11) Uani 1 1 d . . . . .
H53 H 0.0433 0.6668 0.4958 0.086 Uiso 1 1 calc R U . . .
C68 C -0.0314(4) 0.0985(3) 0.10873(14) 0.0726(11) Uani 1 1 d . . . . .
H68 H -0.0953 0.0774 0.1311 0.087 Uiso 1 1 calc R U . . .
C17 C 0.0922(4) 0.6162(3) 0.97723(18) 0.0707(11) Uani 1 1 d . . . . .
H17 H 0.0381 0.6663 0.9917 0.085 Uiso 1 1 calc R U . . .
O6 O 0.7560(4) 0.3618(3) 0.67847(16) 0.1508(16) Uani 1 1 d . . . . .
C47 C 0.4742(4) 0.4893(3) 0.67111(14) 0.0712(10) Uani 1 1 d . . . . .
H47 H 0.5384 0.4655 0.6939 0.085 Uiso 1 1 calc R U . . .
C39 C 0.4454(4) 0.0610(3) 0.32935(14) 0.0752(11) Uani 1 1 d . . . . .
H39 H 0.3426 0.0413 0.3230 0.090 Uiso 1 1 calc R U . . .
C55 C 0.1638(4) 0.5037(3) 0.41110(15) 0.0738(11) Uani 1 1 d . . . . .
H55 H 0.1587 0.4832 0.3756 0.089 Uiso 1 1 calc R U . . .
C33 C 1.2140(4) 0.3281(3) 0.78470(14) 0.0700(10) Uani 1 1 d . . . . .
H33 H 1.3073 0.3327 0.8035 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1711(5) 0.5177(3) 0.90406(16) 0.0758(11) Uani 1 1 d . . . . .
H19 H 0.1709 0.5028 0.8685 0.091 Uiso 1 1 calc R U . . .
C49 C 0.3043(5) 0.6039(3) 0.65691(15) 0.0758(11) Uani 1 1 d . . . . .
H49 H 0.2521 0.6562 0.6696 0.091 Uiso 1 1 calc R U . . .
C38 C 0.5331(4) 0.0968(3) 0.29726(14) 0.0760(11) Uani 1 1 d . . . . .
H38 H 0.5021 0.1065 0.2646 0.091 Uiso 1 1 calc R U . . .
C60 C 1.1723(4) 0.3168(3) 0.29123(14) 0.0768(11) Uani 1 1 d . . . . .
H60 H 1.2669 0.3344 0.3094 0.092 Uiso 1 1 calc R U . . .
C29 C 0.7909(5) 0.2999(4) 0.70192(15) 0.0829(12) Uani 1 1 d . . . . .
C13 C 0.2727(5) 0.5773(3) 1.14962(16) 0.0782(12) Uani 1 1 d . . . . .
H13 H 0.2178 0.6275 1.1635 0.094 Uiso 1 1 calc R U . . .
C62 C 0.9929(5) 0.3231(3) 0.22141(14) 0.0820(12) Uani 1 1 d . . . . .
H62 H 0.9629 0.3486 0.1929 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4400(5) 0.4584(3) 1.16107(15) 0.0806(12) Uani 1 1 d . . . . .
H11 H 0.4988 0.4299 1.1833 0.097 Uiso 1 1 calc R U . . .
C54 C 0.0880(5) 0.5837(3) 0.43162(19) 0.0827(12) Uani 1 1 d . . . . .
H54 H 0.0331 0.6151 0.4098 0.099 Uiso 1 1 calc R U . . .
C48 C 0.3950(5) 0.5685(3) 0.68969(15) 0.0794(12) Uani 1 1 d . . . . .
H48 H 0.4056 0.5963 0.7246 0.095 Uiso 1 1 calc R U . . .
C18 C 0.0914(5) 0.5936(3) 0.92623(18) 0.0835(12) Uani 1 1 d . . . . .
H18 H 0.0381 0.6280 0.9055 0.100 Uiso 1 1 calc R U . . .
C12 C 0.3591(6) 0.5356(3) 1.18118(16) 0.0889(13) Uani 1 1 d . . . . .
H12 H 0.3652 0.5580 1.2165 0.107 Uiso 1 1 calc R U . . .
C25 C -0.0139(5) 0.1080(3) 0.62746(15) 0.0896(14) Uani 1 1 d . . . . .
H25 H -0.0775 0.0895 0.6506 0.108 Uiso 1 1 calc R U . . .
C31 C 1.0594(5) 0.3636(3) 0.71639(16) 0.0875(13) Uani 1 1 d . . . . .
H31 H 1.0445 0.3954 0.6891 0.105 Uiso 1 1 calc R U . . .
C32 C 1.1985(5) 0.3707(3) 0.74242(17) 0.0940(14) Uani 1 1 d . . . . .
H32 H 1.2811 0.4035 0.7318 0.113 Uiso 1 1 calc R U . . .
C61 C 1.1340(5) 0.3524(3) 0.24748(17) 0.1017(16) Uani 1 1 d . . . . .
H61 H 1.2019 0.3952 0.2359 0.122 Uiso 1 1 calc R U . . .
H6N H 0.764(5) 0.151(3) 0.3095(15) 0.100(13) Uiso 1 1 d . . . . .
H1N H 0.758(4) 0.185(3) 0.7949(13) 0.072(11) Uiso 1 1 d . . . . .
H14O H 0.517(3) 0.224(3) 0.1583(17) 0.116(17) Uiso 1 1 d D . . . .
H15O H 0.019(4) 0.178(3) -0.0860(9) 0.102(14) Uiso 1 1 d D . . . .
H10O H 1.015(5) 0.168(3) 0.4070(10) 0.125(17) Uiso 1 1 d D . . . .
C36 C 0.9619(5) 0.0034(3) 0.75219(18) 0.0989(15) Uani 1 1 d . . . . .
H36C H 0.9010 -0.0295 0.7730 0.148 Uiso 1 1 calc R U . . .
H36A H 0.9514 -0.0341 0.7177 0.148 Uiso 1 1 calc R U . . .
H36B H 0.9298 0.0668 0.7520 0.148 Uiso 1 1 calc R U . . .
O17 O 1.1028(4) 0.0128(3) 0.7712(2) 0.173(2) Uani 1 1 d . . . . .
H17O H 1.1270 -0.0406 0.7749 0.260 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
O8 C35 1.226(3) . ?
O7 C35 1.274(3) . ?
O15 C71 1.283(3) . ?
O15 H15O 0.942(19) . ?
O2 C22 1.231(4) . ?
O3 C28 1.284(3) . ?
O10 C58 1.271(4) . ?
O10 H10O 0.942(19) . ?
O13 C65 1.212(4) . ?
N3 C6 1.491(3) . ?
N3 C7 1.494(3) . ?
N3 H3N' 0.8900 . ?
N3 H3N 0.8900 . ?
O9 C58 1.220(3) . ?
N4 C27 1.334(3) . ?
N4 C23 1.336(4) . ?
N10 C70 1.331(3) . ?
N10 C66 1.342(3) . ?
O14 C65 1.302(4) . ?
O14 H14O 0.933(19) . ?
N8 C42 1.486(3) . ?
N8 C43 1.496(3) . ?
N8 H8N' 0.8900 . ?
N8 H8N 0.8900 . ?
N2 C1 1.318(4) . ?
N2 C3 1.372(4) . ?
N2 C4 1.471(4) . ?
N9 C59 1.332(3) . ?
N9 C63 1.345(4) . ?
O11 C64 1.235(4) . ?
O16 C71 1.211(3) . ?
N5 C34 1.337(4) . ?
N5 C30 1.351(4) . ?
N7 C37 1.316(4) . ?
N7 C39 1.367(4) . ?
N7 C40 1.466(4) . ?
O4 C28 1.219(3) . ?
O12 C64 1.254(4) . ?
O1 C22 1.266(4) . ?
N1 C1 1.324(4) . ?
N1 C2 1.358(4) . ?
N1 H1N 0.93(4) . ?
N6 C37 1.316(4) . ?
N6 C38 1.348(4) . ?
N6 H6N 1.01(4) . ?
O5 C29 1.282(5) . ?
O5 H5O 0.8200 . ?
C6 C5 1.513(4) . ?
C6 H6B 0.9700 . ?
C6 H6A 0.9700 . ?
C44 C57 1.413(4) . ?
C44 C45 1.421(4) . ?
C44 C43 1.505(4) . ?
C35 C34 1.504(4) . ?
C8 C21 1.411(4) . ?
C8 C9 1.419(4) . ?
C8 C7 1.505(4) . ?
C42 C41 1.511(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C41 C40 1.518(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C66 C67 1.385(4) . ?
C66 C65 1.496(4) . ?
C70 C69 1.383(4) . ?
C70 C71 1.505(4) . ?
C45 C46 1.423(4) . ?
C45 C50 1.437(4) . ?
C57 C56 1.429(4) . ?
C57 C52 1.439(4) . ?
C5 C4 1.512(4) . ?
C5 H5B 0.9700 . ?
C5 H5A 0.9700 . ?
C21 C20 1.430(4) . ?
C21 C16 1.439(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C22 C23 1.512(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C23 C24 1.386(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C27 C26 1.376(4) . ?
C27 C28 1.510(4) . ?
C34 C33 1.369(4) . ?
C59 C60 1.375(4) . ?
C59 C58 1.513(4) . ?
C9 C14 1.431(4) . ?
C9 C10 1.434(5) . ?
C64 C63 1.506(4) . ?
C1 H1 0.9300 . ?
C52 C51 1.379(5) . ?
C52 C53 1.424(5) . ?
C63 C62 1.376(5) . ?
C16 C15 1.372(5) . ?
C16 C17 1.427(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C3 C2 1.344(4) . ?
C3 H3 0.9300 . ?
C46 C47 1.366(5) . ?
C46 H46 0.9300 . ?
C50 C51 1.383(5) . ?
C50 C49 1.430(5) . ?
C37 H37 0.9300 . ?
C56 C55 1.348(5) . ?
C56 H56 0.9300 . ?
C2 H2 0.9300 . ?
C20 C19 1.358(5) . ?
C20 H20 0.9300 . ?
C14 C15 1.389(5) . ?
C14 C13 1.424(5) . ?
C10 C11 1.359(5) . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C51 H51 0.9300 . ?
C69 C68 1.376(5) . ?
C69 H69 0.9300 . ?
C67 C68 1.359(5) . ?
C67 H67 0.9300 . ?
C30 C31 1.377(5) . ?
C30 C29 1.476(5) . ?
C26 C25 1.367(5) . ?
C26 H26 0.9300 . ?
C24 C25 1.366(5) . ?
C24 H24 0.9300 . ?
C53 C54 1.338(5) . ?
C53 H53 0.9300 . ?
C68 H68 0.9300 . ?
C17 C18 1.334(5) . ?
C17 H17 0.9300 . ?
O6 C29 1.211(5) . ?
C47 C48 1.405(5) . ?
C47 H47 0.9300 . ?
C39 C38 1.345(5) . ?
C39 H39 0.9300 . ?
C55 C54 1.407(5) . ?
C55 H55 0.9300 . ?
C33 C32 1.376(5) . ?
C33 H33 0.9300 . ?
C19 C18 1.399(5) . ?
C19 H19 0.9300 . ?
C49 C48 1.338(5) . ?
C49 H49 0.9300 . ?
C38 H38 0.9300 . ?
C60 C61 1.383(5) . ?
C60 H60 0.9300 . ?
C13 C12 1.346(6) . ?
C13 H13 0.9300 . ?
C62 C61 1.379(5) . ?
C62 H62 0.9300 . ?
C11 C12 1.403(6) . ?
C11 H11 0.9300 . ?
C54 H54 0.9300 . ?
C48 H48 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C31 C32 1.362(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C61 H61 0.9300 . ?
C36 O17 1.306(5) . ?
C36 H36C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
O17 H17O 0.8200 . ?

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
C71 O15 H15O 115(3) . . ?
C58 O10 H10O 111(3) . . ?
C6 N3 C7 110.6(2) . . ?
C6 N3 H3N' 109.5 . . ?
C7 N3 H3N' 109.5 . . ?
C6 N3 H3N 109.5 . . ?
C7 N3 H3N 109.5 . . ?
H3N' N3 H3N 108.1 . . ?
C27 N4 C23 118.3(2) . . ?
C70 N10 C66 117.7(2) . . ?
C65 O14 H14O 108(3) . . ?
C42 N8 C43 111.1(2) . . ?
C42 N8 H8N' 109.4 . . ?
C43 N8 H8N' 109.4 . . ?
C42 N8 H8N 109.4 . . ?
C43 N8 H8N 109.4 . . ?
H8N' N8 H8N 108.0 . . ?
C1 N2 C3 108.5(3) . . ?
C1 N2 C4 124.4(3) . . ?
C3 N2 C4 127.0(2) . . ?
C59 N9 C63 118.6(3) . . ?
C34 N5 C30 117.0(3) . . ?
C37 N7 C39 107.7(3) . . ?
C37 N7 C40 124.7(3) . . ?
C39 N7 C40 127.6(3) . . ?
C1 N1 C2 108.5(3) . . ?
C1 N1 H1N 125(2) . . ?
C2 N1 H1N 126(2) . . ?
C37 N6 C38 108.5(3) . . ?
C37 N6 H6N 124(2) . . ?
C38 N6 H6N 127(2) . . ?
C29 O5 H5O 109.5 . . ?
N3 C6 C5 111.9(2) . . ?
N3 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
N3 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
H6B C6 H6A 107.9 . . ?
C57 C44 C45 120.1(3) . . ?
C57 C44 C43 119.6(3) . . ?
C45 C44 C43 119.9(3) . . ?
O8 C35 O7 124.9(3) . . ?
O8 C35 C34 118.5(3) . . ?
O7 C35 C34 116.6(3) . . ?
C21 C8 C9 119.5(3) . . ?
C21 C8 C7 120.0(3) . . ?
C9 C8 C7 120.2(3) . . ?
N8 C42 C41 111.7(2) . . ?
N8 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
N8 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C42 C41 C40 112.1(2) . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N10 C66 C67 122.2(3) . . ?
N10 C66 C65 115.0(3) . . ?
C67 C66 C65 122.9(3) . . ?
N10 C70 C69 122.9(3) . . ?
N10 C70 C71 117.7(2) . . ?
C69 C70 C71 119.4(3) . . ?
C44 C45 C46 124.2(3) . . ?
C44 C45 C50 118.8(3) . . ?
C46 C45 C50 116.9(3) . . ?
C44 C57 C56 123.4(3) . . ?
C44 C57 C52 120.0(3) . . ?
C56 C57 C52 116.5(3) . . ?
C4 C5 C6 112.3(2) . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
H5B C5 H5A 107.9 . . ?
C8 C21 C20 123.4(3) . . ?
C8 C21 C16 120.1(3) . . ?
C20 C21 C16 116.4(3) . . ?
N3 C7 C8 116.5(2) . . ?
N3 C7 H7A 108.2 . . ?
C8 C7 H7A 108.2 . . ?
N3 C7 H7B 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
O2 C22 O1 126.1(3) . . ?
O2 C22 C23 118.9(3) . . ?
O1 C22 C23 115.0(3) . . ?
N2 C4 C5 112.2(2) . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N4 C23 C24 122.1(3) . . ?
N4 C23 C22 116.0(3) . . ?
C24 C23 C22 121.9(3) . . ?
N8 C43 C44 116.7(2) . . ?
N8 C43 H43A 108.1 . . ?
C44 C43 H43A 108.1 . . ?
N8 C43 H43B 108.1 . . ?
C44 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
N4 C27 C26 122.6(3) . . ?
N4 C27 C28 117.9(2) . . ?
C26 C27 C28 119.5(3) . . ?
O4 C28 O3 124.9(3) . . ?
O4 C28 C27 120.2(3) . . ?
O3 C28 C27 114.9(3) . . ?
O16 C71 O15 124.8(3) . . ?
O16 C71 C70 120.9(3) . . ?
O15 C71 C70 114.3(2) . . ?
N5 C34 C33 123.0(3) . . ?
N5 C34 C35 118.0(3) . . ?
C33 C34 C35 119.0(3) . . ?
N9 C59 C60 123.0(3) . . ?
N9 C59 C58 117.7(3) . . ?
C60 C59 C58 119.3(3) . . ?
C8 C9 C14 119.4(3) . . ?
C8 C9 C10 123.6(3) . . ?
C14 C9 C10 116.9(3) . . ?
O13 C65 O14 125.3(3) . . ?
O13 C65 C66 121.7(3) . . ?
O14 C65 C66 113.0(3) . . ?
O9 C58 O10 125.3(3) . . ?
O9 C58 C59 119.8(3) . . ?
O10 C58 C59 114.9(3) . . ?
O11 C64 O12 126.2(3) . . ?
O11 C64 C63 117.5(3) . . ?
O12 C64 C63 116.2(3) . . ?
N2 C1 N1 108.7(3) . . ?
N2 C1 H1 125.6 . . ?
N1 C1 H1 125.6 . . ?
C51 C52 C53 121.7(3) . . ?
C51 C52 C57 118.6(3) . . ?
C53 C52 C57 119.6(3) . . ?
N9 C63 C62 121.4(3) . . ?
N9 C63 C64 115.7(3) . . ?
C62 C63 C64 122.9(3) . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 C21 119.0(3) . . ?
C17 C16 C21 119.4(3) . . ?
N7 C40 C41 112.2(2) . . ?
N7 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
N7 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C2 C3 N2 106.7(3) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C47 C46 C45 121.5(3) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C51 C50 C49 121.5(3) . . ?
C51 C50 C45 119.6(3) . . ?
C49 C50 C45 118.9(3) . . ?
N7 C37 N6 109.4(3) . . ?
N7 C37 H37 125.3 . . ?
N6 C37 H37 125.3 . . ?
C55 C56 C57 121.4(3) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C3 C2 N1 107.5(3) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 C9 119.5(3) . . ?
C13 C14 C9 119.6(4) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C16 C15 C14 122.5(3) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C52 C51 C50 122.9(3) . . ?
C52 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C68 C69 C70 118.8(3) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
C68 C67 C66 119.6(3) . . ?
C68 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
N5 C30 C31 122.4(3) . . ?
N5 C30 C29 118.1(3) . . ?
C31 C30 C29 119.4(3) . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C54 C53 C52 121.0(4) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C67 C68 C69 118.8(3) . . ?
C67 C68 H68 120.6 . . ?
C69 C68 H68 120.6 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C46 C47 C48 121.1(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C38 C39 N7 107.1(3) . . ?
C38 C39 H39 126.5 . . ?
N7 C39 H39 126.5 . . ?
C56 C55 C54 121.4(4) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C34 C33 C32 119.3(4) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C20 C19 C18 121.8(4) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C48 C49 C50 122.0(4) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C39 C38 N6 107.3(3) . . ?
C39 C38 H38 126.3 . . ?
N6 C38 H38 126.3 . . ?
C59 C60 C61 118.4(3) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 H60 120.8 . . ?
O6 C29 O5 125.2(4) . . ?
O6 C29 C30 120.7(4) . . ?
O5 C29 C30 114.0(4) . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C63 C62 C61 119.7(3) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C53 C54 C55 120.0(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C49 C48 C47 119.6(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 118.5(4) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C62 C61 C60 118.7(3) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
O17 C36 H36C 109.5 . . ?
O17 C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
O17 C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C36 O17 H17O 109.5 . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.048

