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

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

data_KA282_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 2244820'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT353_KA282_0m-auto       
;
PROBLEM: Long   N-H (N0.87,N1.01A)  N1       - H1N      .       1.21 Ang.  
RESPONSE: The structure is a salt-cocrystal intermediate; the H atom is shared. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Famciclovir-fumaric acid (1:0.5)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H20 N5 O4, 0.5(C4 H2 O4)'
_chemical_formula_sum            'C16 H21 N5 O6'
_chemical_formula_weight         379.38

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                   14.107(8)
_cell_length_b                   7.457(5)
_cell_length_c                   17.652(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.15(3)
_cell_angle_gamma                90
_cell_volume                     1774.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.413
_cell_measurement_theta_max      30.507

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.110
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25784
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5172
_reflns_number_gt                4395
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0495P)²+0.8836P] 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         5172
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_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
O1 O 0.78356(6) 0.38876(12) 0.72728(5) 0.01805(18) Uani 1 1 d . . . . .
O2 O 0.94324(6) 0.45280(11) 0.73712(5) 0.01244(16) Uani 1 1 d . . . . .
O3 O 1.18396(7) 0.51214(16) 0.61126(6) 0.0301(2) Uani 1 1 d . . . . .
O4 O 1.09868(6) 0.65773(12) 0.68069(5) 0.01492(17) Uani 1 1 d . . . . .
O5 O 0.18363(6) 0.98150(15) 0.57119(5) 0.0256(2) Uani 1 1 d . . . . .
O6 O 0.16879(6) 0.84189(12) 0.45575(5) 0.01621(17) Uani 1 1 d . . . . .
N1 N 0.35828(6) 0.80426(13) 0.48794(5) 0.01127(18) Uani 1 1 d . . . . .
H1N H 0.2705(18) 0.825(3) 0.4771(14) 0.069(7) Uiso 1 1 d . . . . .
N2 N 0.38848(7) 0.92906(14) 0.61247(6) 0.0154(2) Uani 1 1 d . . . . .
H2N H 0.3247(14) 0.947(2) 0.6024(11) 0.031(5) Uiso 1 1 d . . . . .
H3N H 0.4302(13) 0.957(2) 0.6576(11) 0.029(4) Uiso 1 1 d . . . . .
N3 N 0.52439(6) 0.83011(12) 0.57594(5) 0.01038(17) Uani 1 1 d . . . . .
N4 N 0.54436(7) 0.61504(13) 0.39902(6) 0.01395(19) Uani 1 1 d . . . . .
N5 N 0.64537(6) 0.70463(12) 0.51863(5) 0.01017(17) Uani 1 1 d . . . . .
C1 C 0.42535(7) 0.85299(14) 0.55848(6) 0.01025(19) Uani 1 1 d . . . . .
C2 C 0.38888(8) 0.72548(15) 0.42997(6) 0.0121(2) Uani 1 1 d . . . . .
H2 H 0.342516 0.693101 0.380890 0.014 Uiso 1 1 calc R U . . .
C3 C 0.48862(8) 0.69352(14) 0.44387(6) 0.0110(2) Uani 1 1 d . . . . .
C4 C 0.55137(7) 0.74949(14) 0.51834(6) 0.00939(19) Uani 1 1 d . . . . .
C5 C 0.63602(8) 0.62530(15) 0.44525(6) 0.0128(2) Uani 1 1 d . . . . .
H5 H 0.691178 0.582436 0.430069 0.015 Uiso 1 1 calc R U . . .
C6 C 0.73535(7) 0.73954(15) 0.58451(6) 0.0126(2) Uani 1 1 d . . . . .
H6A H 0.723811 0.701848 0.634837 0.015 Uiso 1 1 calc R U . . .
H6B H 0.748922 0.870012 0.587797 0.015 Uiso 1 1 calc R U . . .
C7 C 0.82575(7) 0.64081(14) 0.57486(6) 0.01071(19) Uani 1 1 d . . . . .
H7A H 0.833616 0.669167 0.522249 0.013 Uiso 1 1 calc R U . . .
H7B H 0.815156 0.509921 0.577106 0.013 Uiso 1 1 calc R U . . .
C8 C 0.92111(7) 0.69349(14) 0.63996(6) 0.00967(19) Uani 1 1 d . . . . .
H8 H 0.928318 0.826689 0.638078 0.012 Uiso 1 1 calc R U . . .
C9 C 0.92161(8) 0.64346(14) 0.72403(6) 0.01130(19) Uani 1 1 d . . . . .
H9A H 0.972505 0.714742 0.763017 0.014 Uiso 1 1 calc R U . . .
H9B H 0.856155 0.670621 0.731302 0.014 Uiso 1 1 calc R U . . .
C10 C 0.86795(8) 0.33903(15) 0.73531(6) 0.0126(2) Uani 1 1 d . . . . .
C11 C 0.90262(9) 0.14864(16) 0.74253(7) 0.0170(2) Uani 1 1 d . . . . .
H11A H 0.847802 0.069479 0.744142 0.025 Uiso 1 1 calc R U . . .
H11B H 0.957489 0.134155 0.791369 0.025 Uiso 1 1 calc R U . . .
H11C H 0.925316 0.117463 0.696802 0.025 Uiso 1 1 calc R U . . .
C12 C 1.00882(7) 0.60922(15) 0.61914(6) 0.0118(2) Uani 1 1 d . . . . .
H12A H 1.001455 0.477171 0.616010 0.014 Uiso 1 1 calc R U . . .
H12B H 1.011800 0.654009 0.567096 0.014 Uiso 1 1 calc R U . . .
C13 C 1.18338(8) 0.59857(17) 0.66859(7) 0.0175(2) Uani 1 1 d . . . . .
C14 C 1.27349(9) 0.6522(2) 0.73420(8) 0.0254(3) Uani 1 1 d . . . . .
H14A H 1.327379 0.567284 0.736859 0.038 Uiso 1 1 calc R U . . .
H14B H 1.257776 0.651517 0.784703 0.038 Uiso 1 1 calc R U . . .
H14C H 1.294210 0.772985 0.723921 0.038 Uiso 1 1 calc R U . . .
C15 C 0.13373(8) 0.92375(15) 0.50607(6) 0.0129(2) Uani 1 1 d . . . . .
C16 C 0.02305(8) 0.95008(15) 0.47956(6) 0.0131(2) Uani 1 1 d . . . . .
H16 H -0.015192 0.893680 0.432130 0.016 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
O1 C10 1.2145(15) . ?
O2 C10 1.3524(14) . ?
O2 C9 1.4582(16) . ?
O3 C13 1.2018(17) . ?
O4 C13 1.3486(15) . ?
O4 C12 1.4511(15) . ?
O5 C15 1.2350(16) . ?
O6 C15 1.2905(14) . ?
O6 H1N 1.38(2) . ?
N1 C2 1.3562(15) . ?
N1 C1 1.3721(15) . ?
N1 H1N 1.21(2) . ?
N2 C1 1.3390(15) . ?
N2 H2N 0.875(19) . ?
N2 H3N 0.865(19) . ?
N3 C4 1.3297(15) . ?
N3 C1 1.3500(15) . ?
N4 C5 1.3121(16) . ?
N4 C3 1.3981(15) . ?
N5 C4 1.3662(14) . ?
N5 C5 1.3943(15) . ?
N5 C6 1.4699(15) . ?
C2 C3 1.3759(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.4140(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.5250(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5405(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C12 1.5261(15) . ?
C8 C9 1.5282(17) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.4949(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.4997(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5048(17) . ?
C16 C16 1.332(2) 3_576 ?
C16 H16 0.9500 . ?

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
C10 O2 C9 118.80(9) . . ?
C13 O4 C12 114.77(9) . . ?
C15 O6 H1N 115.8(10) . . ?
C2 N1 C1 120.78(10) . . ?
C2 N1 H1N 118.4(11) . . ?
C1 N1 H1N 120.7(11) . . ?
C1 N2 H2N 120.9(12) . . ?
C1 N2 H3N 117.1(11) . . ?
H2N N2 H3N 122.0(16) . . ?
C4 N3 C1 113.14(9) . . ?
C5 N4 C3 103.83(10) . . ?
C4 N5 C5 105.94(9) . . ?
C4 N5 C6 124.78(9) . . ?
C5 N5 C6 129.28(9) . . ?
N2 C1 N3 118.96(10) . . ?
N2 C1 N1 116.71(10) . . ?
N3 C1 N1 124.33(10) . . ?
N1 C2 C3 118.48(10) . . ?
N1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 N4 133.46(10) . . ?
C2 C3 C4 116.20(10) . . ?
N4 C3 C4 110.34(10) . . ?
N3 C4 N5 127.17(10) . . ?
N3 C4 C3 127.04(10) . . ?
N5 C4 C3 105.79(9) . . ?
N4 C5 N5 114.11(10) . . ?
N4 C5 H5 122.9 . . ?
N5 C5 H5 122.9 . . ?
N5 C6 C7 112.43(9) . . ?
N5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C8 111.63(9) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C12 C8 C9 111.19(9) . . ?
C12 C8 C7 107.88(9) . . ?
C9 C8 C7 114.52(9) . . ?
C12 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C7 C8 H8 107.7 . . ?
O2 C9 C8 109.43(8) . . ?
O2 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
O2 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O1 C10 O2 123.17(11) . . ?
O1 C10 C11 125.79(10) . . ?
O2 C10 C11 111.03(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C8 107.95(9) . . ?
O4 C12 H12A 110.1 . . ?
C8 C12 H12A 110.1 . . ?
O4 C12 H12B 110.1 . . ?
C8 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O3 C13 O4 122.36(11) . . ?
O3 C13 C14 125.35(11) . . ?
O4 C13 C14 112.29(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 O6 125.22(11) . . ?
O5 C15 C16 119.89(10) . . ?
O6 C15 C16 114.88(10) . . ?
C16 C16 C15 122.14(13) 3_576 . ?
C16 C16 H16 118.9 3_576 . ?
C15 C16 H16 118.9 . . ?

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
C4 N3 C1 N2 178.50(10) . . . . ?
C4 N3 C1 N1 -1.96(15) . . . . ?
C2 N1 C1 N2 -179.65(10) . . . . ?
C2 N1 C1 N3 0.80(16) . . . . ?
C1 N1 C2 C3 0.78(16) . . . . ?
N1 C2 C3 N4 179.13(11) . . . . ?
N1 C2 C3 C4 -0.98(15) . . . . ?
C5 N4 C3 C2 179.68(12) . . . . ?
C5 N4 C3 C4 -0.22(12) . . . . ?
C1 N3 C4 N5 -178.69(10) . . . . ?
C1 N3 C4 C3 1.75(16) . . . . ?
C5 N5 C4 N3 -179.33(10) . . . . ?
C6 N5 C4 N3 -0.26(17) . . . . ?
C5 N5 C4 C3 0.30(11) . . . . ?
C6 N5 C4 C3 179.38(10) . . . . ?
C2 C3 C4 N3 -0.34(17) . . . . ?
N4 C3 C4 N3 179.57(10) . . . . ?
C2 C3 C4 N5 -179.98(9) . . . . ?
N4 C3 C4 N5 -0.06(12) . . . . ?
C3 N4 C5 N5 0.43(13) . . . . ?
C4 N5 C5 N4 -0.48(13) . . . . ?
C6 N5 C5 N4 -179.50(10) . . . . ?
C4 N5 C6 C7 168.11(10) . . . . ?
C5 N5 C6 C7 -13.05(16) . . . . ?
N5 C6 C7 C8 174.38(9) . . . . ?
C6 C7 C8 C12 -172.26(9) . . . . ?
C6 C7 C8 C9 63.37(12) . . . . ?
C10 O2 C9 C8 -103.39(10) . . . . ?
C12 C8 C9 O2 -44.21(11) . . . . ?
C7 C8 C9 O2 78.38(11) . . . . ?
C9 O2 C10 O1 -3.85(15) . . . . ?
C9 O2 C10 C11 174.84(9) . . . . ?
C13 O4 C12 C8 -177.36(9) . . . . ?
C9 C8 C12 O4 -53.27(12) . . . . ?
C7 C8 C12 O4 -179.63(8) . . . . ?
C12 O4 C13 O3 -0.14(17) . . . . ?
C12 O4 C13 C14 -179.79(10) . . . . ?
O5 C15 C16 C16 6.9(2) . . . 3_576 ?
O6 C15 C16 C16 -172.04(14) . . . 3_576 ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.060



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
####################################################################### 
# 
# 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 
# 
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# Please retain this information to preserve the provenance of 
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data_KA284_0m
_database_code_depnum_ccdc_archive 'CCDC 2244822'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Famciclovir-fumaric acid (2:2) Form I'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H19 N5 O4, C4 H4 O4'
_chemical_formula_sum            'C18 H23 N5 O8'
_chemical_formula_weight         437.41

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                   11.237(6)
_cell_length_b                   13.848(8)
_cell_length_c                   15.127(9)
_cell_angle_alpha                67.99(2)
_cell_angle_beta                 87.32(2)
_cell_angle_gamma                66.84(3)
_cell_volume                     1992(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      2.928
_cell_measurement_theta_max      33.184

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.116
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58919
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11617
_reflns_number_gt                9392
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0452P)²+1.0340P] 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         11617
_refine_ls_number_parameters     651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_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
O1A O 1.02054(10) 0.08004(10) 1.38055(8) 0.0255(2) Uani 1 1 d . . . . .
O2A O 0.83303(9) 0.05605(8) 1.39685(7) 0.01823(18) Uani 1 1 d . . . . .
O3A O 0.65337(11) -0.05663(9) 1.66301(7) 0.0257(2) Uani 1 1 d . . . . .
O4A O 0.65529(9) 0.11271(8) 1.56922(6) 0.01565(17) Uani 1 1 d . . . . .
N1A N 0.56423(10) 0.33042(9) 0.85556(7) 0.01306(19) Uani 1 1 d . . . . .
N2A N 0.66434(11) 0.44612(10) 0.85943(8) 0.0175(2) Uani 1 1 d . . . . .
H2AN H 0.6717(18) 0.4600(16) 0.7986(14) 0.032(5) Uiso 1 1 d . . . . .
H3AN H 0.6994(17) 0.4722(15) 0.8913(12) 0.024(4) Uiso 1 1 d . . . . .
N3A N 0.60354(10) 0.35009(8) 1.00247(7) 0.01144(18) Uani 1 1 d . . . . .
N4A N 0.44159(10) 0.16151(9) 1.06145(7) 0.01356(19) Uani 1 1 d . . . . .
N5A N 0.52673(10) 0.23645(8) 1.13706(7) 0.01102(18) Uani 1 1 d . . . . .
C1A C 0.60957(11) 0.37328(10) 0.90790(8) 0.0121(2) Uani 1 1 d . . . . .
C2A C 0.50510(12) 0.26070(10) 0.89906(8) 0.0127(2) Uani 1 1 d . . . . .
H2A H 0.472457 0.230536 0.863648 0.015 Uiso 1 1 calc R U . . .
C3A C 0.49180(11) 0.23290(10) 0.99555(8) 0.0112(2) Uani 1 1 d . . . . .
C4A C 0.54478(11) 0.27986(9) 1.04238(8) 0.0100(2) Uani 1 1 d . . . . .
C5A C 0.46467(12) 0.16607(10) 1.14385(8) 0.0130(2) Uani 1 1 d . . . . .
H5A H 0.440857 0.124815 1.202472 0.016 Uiso 1 1 calc R U . . .
C6A C 0.57359(12) 0.25703(10) 1.21472(8) 0.0128(2) Uani 1 1 d . . . . .
H6A1 H 0.520845 0.336412 1.208059 0.015 Uiso 1 1 calc R U . . .
H6A2 H 0.665290 0.247568 1.209148 0.015 Uiso 1 1 calc R U . . .
C7A C 0.56468(12) 0.17550(10) 1.31285(8) 0.0138(2) Uani 1 1 d . . . . .
H7A1 H 0.612598 0.096251 1.317520 0.017 Uiso 1 1 calc R U . . .
H7A2 H 0.472188 0.188403 1.319532 0.017 Uiso 1 1 calc R U . . .
C8A C 0.62081(12) 0.18990(11) 1.39562(8) 0.0137(2) Uani 1 1 d . . . . .
H8A H 0.568842 0.268363 1.393572 0.016 Uiso 1 1 calc R U . . .
C9A C 0.76375(12) 0.17093(11) 1.39082(8) 0.0148(2) Uani 1 1 d . . . . .
H9A1 H 0.774422 0.225781 1.329741 0.018 Uiso 1 1 calc R U . . .
H9A2 H 0.796934 0.180969 1.444822 0.018 Uiso 1 1 calc R U . . .
C10A C 0.96121(13) 0.02143(12) 1.38966(9) 0.0192(3) Uani 1 1 d . . . . .
C11A C 1.01660(14) -0.09925(13) 1.39730(11) 0.0253(3) Uani 1 1 d . . . . .
H11A H 1.109066 -0.122777 1.387915 0.038 Uiso 1 1 calc R U . . .
H11B H 0.969514 -0.105186 1.347979 0.038 Uiso 1 1 calc R U . . .
H11C H 1.007525 -0.148837 1.460997 0.038 Uiso 1 1 calc R U . . .
C12A C 0.60453(13) 0.10294(12) 1.48802(8) 0.0178(2) Uani 1 1 d . . . . .
H12A H 0.511187 0.117326 1.491139 0.021 Uiso 1 1 calc R U . . .
H12B H 0.652379 0.025051 1.489485 0.021 Uiso 1 1 calc R U . . .
C13A C 0.67755(12) 0.02416(11) 1.65372(8) 0.0167(2) Uani 1 1 d . . . . .
C14A C 0.73487(14) 0.03738(13) 1.73339(9) 0.0229(3) Uani 1 1 d . . . . .
H14A H 0.699430 0.006757 1.792829 0.034 Uiso 1 1 calc R U . . .
H14B H 0.712967 0.118326 1.717297 0.034 Uiso 1 1 calc R U . . .
H14C H 0.829825 -0.004258 1.742310 0.034 Uiso 1 1 calc R U . . .
O5A O 0.65826(10) 0.48105(9) 0.64406(7) 0.0214(2) Uani 1 1 d . . . . .
O6A O 0.59631(10) 0.33689(8) 0.67909(6) 0.01947(19) Uani 1 1 d . . . . .
O7A O 0.66707(10) 0.42633(8) 0.32683(6) 0.0206(2) Uani 1 1 d . . . . .
O8A O 0.76566(11) 0.54367(9) 0.30892(7) 0.0241(2) Uani 1 1 d . . . . .
H6AO H 0.588(2) 0.342(2) 0.7404(17) 0.059(7) Uiso 1 1 d . . . . .
H8AO H 0.775(2) 0.5434(19) 0.2445(16) 0.051(6) Uiso 1 1 d . . . . .
C15A C 0.63602(12) 0.41415(11) 0.62098(8) 0.0152(2) Uani 1 1 d . . . . .
C16A C 0.65087(12) 0.40943(11) 0.52381(9) 0.0160(2) Uani 1 1 d . . . . .
H16A H 0.634133 0.353596 0.510889 0.019 Uiso 1 1 calc R U . . .
C17A C 0.68717(12) 0.48236(11) 0.45544(9) 0.0166(2) Uani 1 1 d . . . . .
H17A H 0.702818 0.538141 0.469253 0.020 Uiso 1 1 calc R U . . .
C18A C 0.70441(12) 0.48030(10) 0.35767(8) 0.0144(2) Uani 1 1 d . . . . .
O1B O 0.97470(13) 0.33881(9) -0.39098(8) 0.0352(3) Uani 1 1 d . . . . .
O2B O 0.92882(9) 0.45447(7) -0.31106(6) 0.01626(18) Uani 1 1 d . . . . .
N1B N 0.81060(10) 0.55741(9) 0.13497(7) 0.01253(19) Uani 1 1 d . . . . .
N2B N 0.70615(11) 0.45079(10) 0.11853(8) 0.0168(2) Uani 1 1 d . . . . .
H2BN H 0.6898(17) 0.4412(15) 0.1773(13) 0.027(4) Uiso 1 1 d . . . . .
H3BN H 0.6791(16) 0.4226(14) 0.0846(12) 0.021(4) Uiso 1 1 d . . . . .
N3B N 0.78418(10) 0.54354(8) -0.01691(7) 0.01199(19) Uani 1 1 d . . . . .
N4B N 0.95387(10) 0.72446(9) -0.05571(7) 0.01356(19) Uani 1 1 d . . . . .
N5B N 0.87824(10) 0.65275(9) -0.14024(7) 0.01207(19) Uani 1 1 d . . . . .
C1B C 0.76852(11) 0.51878(10) 0.07705(8) 0.0120(2) Uani 1 1 d . . . . .
C2B C 0.87264(11) 0.62640(10) 0.09866(8) 0.0125(2) Uani 1 1 d . . . . .
H2B H 0.900904 0.654809 0.138055 0.015 Uiso 1 1 calc R U . . .
C3B C 0.89516(11) 0.65587(10) 0.00374(8) 0.0115(2) Uani 1 1 d . . . . .
C4B C 0.84770(11) 0.61127(10) -0.04886(8) 0.0108(2) Uani 1 1 d . . . . .
C5B C 0.94124(12) 0.72047(10) -0.13995(8) 0.0135(2) Uani 1 1 d . . . . .
H5B H 0.972345 0.760198 -0.195199 0.016 Uiso 1 1 calc R U . . .
C6B C 0.84027(13) 0.62996(11) -0.21914(9) 0.0166(2) Uani 1 1 d . . . . .
H6B1 H 0.743967 0.660573 -0.229211 0.020 Uiso 1 1 calc R U . . .
H6B2 H 0.874217 0.546447 -0.200256 0.020 Uiso 1 1 calc R U . . .
C7B C 0.88843(16) 0.68049(11) -0.31265(9) 0.0223(3) Uani 1 1 d . . . . .
H7B1 H 0.984716 0.643604 -0.306981 0.027 Uiso 1 1 calc R U . A 1
H7B2 H 0.861590 0.763241 -0.330701 0.027 Uiso 1 1 calc R U . A 1
C9B C 0.92229(16) 0.54676(11) -0.40021(9) 0.0229(3) Uani 1 1 d . . . . .
H9B1 H 0.890052 0.537899 -0.455292 0.027 Uiso 1 1 calc R U . B 1
H9B2 H 1.009465 0.547975 -0.410228 0.027 Uiso 1 1 calc R U . B 1
C10B C 0.95334(13) 0.35414(11) -0.31762(9) 0.0176(2) Uani 1 1 d . . . . .
C11B C 0.95050(14) 0.26577(11) -0.22370(10) 0.0227(3) Uani 1 1 d . . . . .
H11D H 0.909786 0.219822 -0.234940 0.034 Uiso 1 1 calc R U . . .
H11E H 0.900098 0.303233 -0.182341 0.034 Uiso 1 1 calc R U . . .
H11F H 1.039746 0.216406 -0.192329 0.034 Uiso 1 1 calc R U . . .
O3B O 0.72380(14) 0.90327(11) -0.66678(9) 0.0241(3) Uani 0.738(2) 1 d . . P C 1
O4B O 0.72009(14) 0.74535(15) -0.55078(12) 0.0151(3) Uani 0.738(2) 1 d . . P C
1
C8B C 0.8257(2) 0.65864(16) -0.39021(14) 0.0116(4) Uani 0.738(2) 1 d . . P C 1
H8B H 0.742080 0.651940 -0.370880 0.014 Uiso 0.738(2) 1 calc R U P C 1
C12B C 0.80005(17) 0.75743(14) -0.48637(11) 0.0153(3) Uani 0.738(2) 1 d . . P C
1
H12E H 0.754007 0.830880 -0.479027 0.018 Uiso 0.738(2) 1 calc R U P C 1
H12F H 0.883259 0.755363 -0.512127 0.018 Uiso 0.738(2) 1 calc R U P C 1
C13B C 0.68839(17) 0.82638(16) -0.64057(17) 0.0143(3) Uani 0.738(2) 1 d . . P C
1
C14B C 0.6066(4) 0.8072(3) -0.7017(3) 0.0178(6) Uani 0.738(2) 1 d . . P C 1
H14H H 0.560130 0.878430 -0.756816 0.027 Uiso 0.738(2) 1 calc R U P C 1
H14I H 0.543449 0.781976 -0.663852 0.027 Uiso 0.738(2) 1 calc R U P C 1
H14G H 0.662535 0.748633 -0.724460 0.027 Uiso 0.738(2) 1 calc R U P C 1
O3D O 0.6936(4) 0.8806(3) -0.5861(3) 0.0257(10) Uani 0.262(2) 1 d . . P C 2
O4D O 0.6896(4) 0.7073(3) -0.5132(3) 0.0153(8) Uani 0.262(2) 1 d . . P C 2
C8D C 0.8759(7) 0.6605(5) -0.4023(4) 0.0147(11) Uani 0.262(2) 1 d . . P C 2
H8D H 0.908748 0.708360 -0.456208 0.018 Uiso 0.262(2) 1 calc R U P C 2
C12D C 0.7283(5) 0.7033(4) -0.4208(3) 0.0145(10) Uani 0.262(2) 1 d . . P C 2
H12C H 0.697965 0.652237 -0.368956 0.017 Uiso 0.262(2) 1 calc R U P C 2
H12D H 0.686371 0.780488 -0.419741 0.017 Uiso 0.262(2) 1 calc R U P C 2
C13D C 0.6770(6) 0.8013(6) -0.5896(5) 0.0140(10) Uani 0.262(2) 1 d . . P C 2
C14D C 0.6377(11) 0.7960(12) -0.6791(7) 0.025(2) Uani 0.262(2) 1 d . . P C 2
H14D H 0.600233 0.873038 -0.729285 0.037 Uiso 0.262(2) 1 calc R U P C 2
H14E H 0.572599 0.763271 -0.667374 0.037 Uiso 0.262(2) 1 calc R U P C 2
H14F H 0.714165 0.748245 -0.700031 0.037 Uiso 0.262(2) 1 calc R U P C 2
O5B O 1.26936(10) 1.13482(8) -0.10745(7) 0.0221(2) Uani 1 1 d . . . . .
O6B O 1.34307(10) 1.02081(8) 0.04662(7) 0.0206(2) Uani 1 1 d . . . . .
O7B O 1.10288(11) 0.87427(9) -0.18247(7) 0.0264(2) Uani 1 1 d . . . . .
O8B O 1.07477(10) 0.84517(9) -0.02823(7) 0.0203(2) Uani 1 1 d . . . . .
H6BO H 1.377(2) 1.0710(19) 0.0415(15) 0.046(6) Uiso 1 1 d . . . . .
H8BO H 1.035(2) 0.803(2) -0.0370(17) 0.058(7) Uiso 1 1 d . . . . .
C15B C 1.27692(12) 1.05299(11) -0.03629(9) 0.0155(2) Uani 1 1 d . . . . .
C16B C 1.21065(12) 0.97618(11) -0.03216(9) 0.0160(2) Uani 1 1 d . . . . .
H16B H 1.190267 0.934158 0.027751 0.019 Uiso 1 1 calc R U . . .
C17B C 1.18033(12) 0.96635(10) -0.11101(9) 0.0152(2) Uani 1 1 d . . . . .
H17B H 1.200763 1.009543 -0.170350 0.018 Uiso 1 1 calc R U . . .
C18B C 1.11581(12) 0.89091(10) -0.11118(9) 0.0157(2) Uani 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
O1A C10A 1.2064(17) . ?
O2A C10A 1.3407(18) . ?
O2A C9A 1.4384(18) . ?
O3A C13A 1.2094(17) . ?
O4A C13A 1.3469(16) . ?
O4A C12A 1.4503(15) . ?
N1A C2A 1.3394(16) . ?
N1A C1A 1.3663(15) . ?
N2A C1A 1.3511(16) . ?
N2A H2AN 0.874(19) . ?
N2A H3AN 0.881(18) . ?
N3A C4A 1.3318(15) . ?
N3A C1A 1.3483(17) . ?
N4A C5A 1.3141(16) . ?
N4A C3A 1.3916(16) . ?
N5A C4A 1.3701(16) . ?
N5A C5A 1.3783(15) . ?
N5A C6A 1.4715(15) . ?
C2A C3A 1.3800(17) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.4031(15) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.5188(17) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.5379(17) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C12A 1.5247(18) . ?
C8A C9A 1.5250(19) . ?
C8A H8A 1.0000 . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.496(2) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.4938(19) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
O5A C15A 1.2147(16) . ?
O6A C15A 1.3230(16) . ?
O6A H6AO 0.95(2) . ?
O7A C18A 1.2160(15) . ?
O8A C18A 1.3153(16) . ?
O8A H8AO 0.98(2) . ?
C15A C16A 1.4944(18) . ?
C16A C17A 1.3256(18) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.4920(18) . ?
C17A H17A 0.9500 . ?
O1B C10B 1.2023(17) . ?
O2B C10B 1.3475(17) . ?
O2B C9B 1.4494(17) . ?
N1B C2B 1.3398(16) . ?
N1B C1B 1.3661(15) . ?
N2B C1B 1.3440(16) . ?
N2B H2BN 0.870(19) . ?
N2B H3BN 0.875(17) . ?
N3B C4B 1.3331(15) . ?
N3B C1B 1.3519(17) . ?
N4B C5B 1.3127(16) . ?
N4B C3B 1.3939(15) . ?
N5B C4B 1.3689(16) . ?
N5B C5B 1.3806(15) . ?
N5B C6B 1.4636(16) . ?
C2B C3B 1.3785(18) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.4022(16) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.5059(19) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8D 1.505(6) . ?
C7B C8B 1.573(2) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C9B C8D 1.439(6) . ?
C9B C8B 1.562(3) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.497(2) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
O3B C13B 1.205(2) . ?
O4B C13B 1.349(2) . ?
O4B C12B 1.451(2) . ?
C8B C12B 1.519(3) . ?
C8B H8B 1.0000 . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C13B C14B 1.491(3) . ?
C14B H14H 0.9800 . ?
C14B H14I 0.9800 . ?
C14B H14G 0.9800 . ?
O3D C13D 1.203(6) . ?
O4D C13D 1.339(7) . ?
O4D C12D 1.459(5) . ?
C8D C12D 1.525(8) . ?
C8D H8D 1.0000 . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.480(11) . ?
C14D H14D 0.9800 . ?
C14D H14E 0.9800 . ?
C14D H14F 0.9800 . ?
O5B C15B 1.2118(17) . ?
O6B C15B 1.3160(17) . ?
O6B H6BO 0.89(2) . ?
O7B C18B 1.2102(17) . ?
O8B C18B 1.3296(17) . ?
O8B H8BO 0.91(2) . ?
C15B C16B 1.5029(18) . ?
C16B C17B 1.3241(18) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.4882(17) . ?
C17B H17B 0.9500 . ?

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
C10A O2A C9A 117.05(10) . . ?
C13A O4A C12A 115.27(10) . . ?
C2A N1A C1A 119.03(10) . . ?
C1A N2A H2AN 118.9(12) . . ?
C1A N2A H3AN 119.2(11) . . ?
H2AN N2A H3AN 121.6(16) . . ?
C4A N3A C1A 112.59(10) . . ?
C5A N4A C3A 104.58(10) . . ?
C4A N5A C5A 106.09(9) . . ?
C4A N5A C6A 125.46(10) . . ?
C5A N5A C6A 128.34(10) . . ?
N3A C1A N2A 117.70(10) . . ?
N3A C1A N1A 125.96(11) . . ?
N2A C1A N1A 116.34(11) . . ?
N1A C2A C3A 119.70(10) . . ?
N1A C2A H2A 120.2 . . ?
C3A C2A H2A 120.2 . . ?
C2A C3A N4A 133.97(10) . . ?
C2A C3A C4A 116.22(11) . . ?
N4A C3A C4A 109.71(10) . . ?
N3A C4A N5A 127.42(10) . . ?
N3A C4A C3A 126.47(11) . . ?
N5A C4A C3A 106.09(10) . . ?
N4A C5A N5A 113.53(10) . . ?
N4A C5A H5A 123.2 . . ?
N5A C5A H5A 123.2 . . ?
N5A C6A C7A 111.44(10) . . ?
N5A C6A H6A1 109.3 . . ?
C7A C6A H6A1 109.3 . . ?
N5A C6A H6A2 109.3 . . ?
C7A C6A H6A2 109.3 . . ?
H6A1 C6A H6A2 108.0 . . ?
C6A C7A C8A 112.71(10) . . ?
C6A C7A H7A1 109.1 . . ?
C8A C7A H7A1 109.1 . . ?
C6A C7A H7A2 109.1 . . ?
C8A C7A H7A2 109.1 . . ?
H7A1 C7A H7A2 107.8 . . ?
C12A C8A C9A 110.65(11) . . ?
C12A C8A C7A 106.13(10) . . ?
C9A C8A C7A 112.39(10) . . ?
C12A C8A H8A 109.2 . . ?
C9A C8A H8A 109.2 . . ?
C7A C8A H8A 109.2 . . ?
O2A C9A C8A 106.28(10) . . ?
O2A C9A H9A1 110.5 . . ?
C8A C9A H9A1 110.5 . . ?
O2A C9A H9A2 110.5 . . ?
C8A C9A H9A2 110.5 . . ?
H9A1 C9A H9A2 108.7 . . ?
O1A C10A O2A 123.77(13) . . ?
O1A C10A C11A 126.59(13) . . ?
O2A C10A C11A 109.62(11) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O4A C12A C8A 108.80(10) . . ?
O4A C12A H12A 109.9 . . ?
C8A C12A H12A 109.9 . . ?
O4A C12A H12B 109.9 . . ?
C8A C12A H12B 109.9 . . ?
H12A C12A H12B 108.3 . . ?
O3A C13A O4A 123.10(12) . . ?
O3A C13A C14A 124.38(12) . . ?
O4A C13A C14A 112.52(12) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C15A O6A H6AO 110.5(14) . . ?
C18A O8A H8AO 111.3(13) . . ?
O5A C15A O6A 123.86(12) . . ?
O5A C15A C16A 123.85(11) . . ?
O6A C15A C16A 112.29(11) . . ?
C17A C16A C15A 120.68(12) . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C16A C17A C18A 122.60(12) . . ?
C16A C17A H17A 118.7 . . ?
C18A C17A H17A 118.7 . . ?
O7A C18A O8A 124.03(12) . . ?
O7A C18A C17A 124.28(11) . . ?
O8A C18A C17A 111.69(11) . . ?
C10B O2B C9B 115.66(10) . . ?
C2B N1B C1B 119.59(10) . . ?
C1B N2B H2BN 117.3(12) . . ?
C1B N2B H3BN 119.3(11) . . ?
H2BN N2B H3BN 123.3(16) . . ?
C4B N3B C1B 112.24(10) . . ?
C5B N4B C3B 104.69(10) . . ?
C4B N5B C5B 106.33(10) . . ?
C4B N5B C6B 123.23(10) . . ?
C5B N5B C6B 130.34(10) . . ?
N2B C1B N3B 118.38(10) . . ?
N2B C1B N1B 116.04(11) . . ?
N3B C1B N1B 125.57(11) . . ?
N1B C2B C3B 119.54(10) . . ?
N1B C2B H2B 120.2 . . ?
C3B C2B H2B 120.2 . . ?
C2B C3B N4B 134.32(10) . . ?
C2B C3B C4B 115.93(11) . . ?
N4B C3B C4B 109.73(10) . . ?
N3B C4B N5B 126.90(10) . . ?
N3B C4B C3B 127.11(11) . . ?
N5B C4B C3B 105.98(10) . . ?
N4B C5B N5B 113.26(10) . . ?
N4B C5B H5B 123.4 . . ?
N5B C5B H5B 123.4 . . ?
N5B C6B C7B 114.22(11) . . ?
N5B C6B H6B1 108.7 . . ?
C7B C6B H6B1 108.7 . . ?
N5B C6B H6B2 108.7 . . ?
C7B C6B H6B2 108.7 . . ?
H6B1 C6B H6B2 107.6 . . ?
C8D C7B C6B 125.5(3) . . ?
C6B C7B C8B 106.62(13) . . ?
C6B C7B H7B1 110.4 . . ?
C8B C7B H7B1 110.4 . . ?
C6B C7B H7B2 110.4 . . ?
C8B C7B H7B2 110.4 . . ?
H7B1 C7B H7B2 108.6 . . ?
C8D C9B O2B 118.9(3) . . ?
O2B C9B C8B 105.98(13) . . ?
O2B C9B H9B1 110.5 . . ?
C8B C9B H9B1 110.5 . . ?
O2B C9B H9B2 110.5 . . ?
C8B C9B H9B2 110.5 . . ?
H9B1 C9B H9B2 108.7 . . ?
O1B C10B O2B 123.21(12) . . ?
O1B C10B C11B 124.68(13) . . ?
O2B C10B C11B 112.12(11) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B O4B C12B 115.13(16) . . ?
C12B C8B C9B 108.63(16) . . ?
C12B C8B C7B 109.00(15) . . ?
C9B C8B C7B 109.64(15) . . ?
C12B C8B H8B 109.9 . . ?
C9B C8B H8B 109.9 . . ?
C7B C8B H8B 109.9 . . ?
O4B C12B C8B 107.12(15) . . ?
O4B C12B H12E 110.3 . . ?
C8B C12B H12E 110.3 . . ?
O4B C12B H12F 110.3 . . ?
C8B C12B H12F 110.3 . . ?
H12E C12B H12F 108.5 . . ?
O3B C13B O4B 123.23(17) . . ?
O3B C13B C14B 125.3(2) . . ?
O4B C13B C14B 111.5(2) . . ?
C13B C14B H14H 109.5 . . ?
C13B C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C13B C14B H14G 109.5 . . ?
H14H C14B H14G 109.5 . . ?
H14I C14B H14G 109.5 . . ?
C13D O4D C12D 115.8(4) . . ?
C9B C8D C7B 121.0(4) . . ?
C9B C8D C12D 103.1(4) . . ?
C7B C8D C12D 100.8(4) . . ?
C9B C8D H8D 110.3 . . ?
C7B C8D H8D 110.3 . . ?
C12D C8D H8D 110.3 . . ?
O4D C12D C8D 111.2(4) . . ?
O4D C12D H12C 109.4 . . ?
C8D C12D H12C 109.4 . . ?
O4D C12D H12D 109.4 . . ?
C8D C12D H12D 109.4 . . ?
H12C C12D H12D 108.0 . . ?
O3D C13D O4D 124.7(6) . . ?
O3D C13D C14D 124.2(8) . . ?
O4D C13D C14D 111.1(7) . . ?
C13D C14D H14D 109.5 . . ?
C13D C14D H14E 109.5 . . ?
H14D C14D H14E 109.5 . . ?
C13D C14D H14F 109.5 . . ?
H14D C14D H14F 109.5 . . ?
H14E C14D H14F 109.5 . . ?
C15B O6B H6BO 108.5(14) . . ?
C18B O8B H8BO 107.3(15) . . ?
O5B C15B O6B 124.44(12) . . ?
O5B C15B C16B 123.78(12) . . ?
O6B C15B C16B 111.77(11) . . ?
C17B C16B C15B 120.81(11) . . ?
C17B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C16B C17B C18B 123.18(12) . . ?
C16B C17B H17B 118.4 . . ?
C18B C17B H17B 118.4 . . ?
O7B C18B O8B 124.00(12) . . ?
O7B C18B C17B 121.21(12) . . ?
O8B C18B C17B 114.80(11) . . ?

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
C4A N3A C1A N2A 178.36(11) . . . . ?
C4A N3A C1A N1A -1.11(17) . . . . ?
C2A N1A C1A N3A 1.64(18) . . . . ?
C2A N1A C1A N2A -177.84(11) . . . . ?
C1A N1A C2A C3A -0.43(17) . . . . ?
N1A C2A C3A N4A -177.04(12) . . . . ?
N1A C2A C3A C4A -1.01(17) . . . . ?
C5A N4A C3A C2A 175.99(14) . . . . ?
C5A N4A C3A C4A -0.22(13) . . . . ?
C1A N3A C4A N5A 177.55(11) . . . . ?
C1A N3A C4A C3A -0.57(17) . . . . ?
C5A N5A C4A N3A -178.40(12) . . . . ?
C6A N5A C4A N3A -2.05(19) . . . . ?
C5A N5A C4A C3A 0.03(12) . . . . ?
C6A N5A C4A C3A 176.38(11) . . . . ?
C2A C3A C4A N3A 1.61(18) . . . . ?
N4A C3A C4A N3A 178.57(11) . . . . ?
C2A C3A C4A N5A -176.84(10) . . . . ?
N4A C3A C4A N5A 0.12(13) . . . . ?
C3A N4A C5A N5A 0.25(14) . . . . ?
C4A N5A C5A N4A -0.18(14) . . . . ?
C6A N5A C5A N4A -176.39(11) . . . . ?
C4A N5A C6A C7A -166.83(11) . . . . ?
C5A N5A C6A C7A 8.70(17) . . . . ?
N5A C6A C7A C8A 176.46(10) . . . . ?
C6A C7A C8A C12A 179.97(11) . . . . ?
C6A C7A C8A C9A -58.95(14) . . . . ?
C10A O2A C9A C8A 177.07(10) . . . . ?
C12A C8A C9A O2A 58.16(12) . . . . ?
C7A C8A C9A O2A -60.28(12) . . . . ?
C9A O2A C10A O1A 1.56(18) . . . . ?
C9A O2A C10A C11A -179.91(10) . . . . ?
C13A O4A C12A C8A -164.12(11) . . . . ?
C9A C8A C12A O4A 58.11(13) . . . . ?
C7A C8A C12A O4A -179.70(10) . . . . ?
C12A O4A C13A O3A -2.37(18) . . . . ?
C12A O4A C13A C14A 177.60(11) . . . . ?
O5A C15A C16A C17A -1.7(2) . . . . ?
O6A C15A C16A C17A 178.51(12) . . . . ?
C15A C16A C17A C18A 179.45(11) . . . . ?
C16A C17A C18A O7A 12.7(2) . . . . ?
C16A C17A C18A O8A -166.98(13) . . . . ?
C4B N3B C1B N2B -179.82(11) . . . . ?
C4B N3B C1B N1B 0.40(17) . . . . ?
C2B N1B C1B N2B -179.43(11) . . . . ?
C2B N1B C1B N3B 0.35(18) . . . . ?
C1B N1B C2B C3B -1.12(17) . . . . ?
N1B C2B C3B N4B 179.30(12) . . . . ?
N1B C2B C3B C4B 1.09(17) . . . . ?
C5B N4B C3B C2B -178.20(14) . . . . ?
C5B N4B C3B C4B 0.09(13) . . . . ?
C1B N3B C4B N5B -179.38(11) . . . . ?
C1B N3B C4B C3B -0.39(17) . . . . ?
C5B N5B C4B N3B 178.77(11) . . . . ?
C6B N5B C4B N3B 1.90(19) . . . . ?
C5B N5B C4B C3B -0.39(13) . . . . ?
C6B N5B C4B C3B -177.26(11) . . . . ?
C2B C3B C4B N3B -0.33(18) . . . . ?
N4B C3B C4B N3B -178.96(11) . . . . ?
C2B C3B C4B N5B 178.83(10) . . . . ?
N4B C3B C4B N5B 0.20(13) . . . . ?
C3B N4B C5B N5B -0.35(14) . . . . ?
C4B N5B C5B N4B 0.48(14) . . . . ?
C6B N5B C5B N4B 177.05(12) . . . . ?
C4B N5B C6B C7B -177.86(11) . . . . ?
C5B N5B C6B C7B 6.08(19) . . . . ?
N5B C6B C7B C8D 173.3(3) . . . . ?
N5B C6B C7B C8B -173.98(12) . . . . ?
C10B O2B C9B C8D 170.0(3) . . . . ?
C10B O2B C9B C8B 150.33(13) . . . . ?
C9B O2B C10B O1B 3.34(19) . . . . ?
C9B O2B C10B C11B -176.58(11) . . . . ?
O2B C9B C8B C12B -172.34(13) . . . . ?
O2B C9B C8B C7B 68.64(17) . . . . ?
C6B C7B C8B C12B 146.73(15) . . . . ?
C6B C7B C8B C9B -94.48(17) . . . . ?
C13B O4B C12B C8B -179.58(16) . . . . ?
C9B C8B C12B O4B 71.45(19) . . . . ?
C7B C8B C12B O4B -169.13(15) . . . . ?
C12B O4B C13B O3B 0.5(3) . . . . ?
C12B O4B C13B C14B 179.9(2) . . . . ?
O2B C9B C8D C7B 26.3(6) . . . . ?
O2B C9B C8D C12D -85.0(4) . . . . ?
C6B C7B C8D C9B -53.8(6) . . . . ?
C6B C7B C8D C12D 58.7(5) . . . . ?
C13D O4D C12D C8D -84.1(5) . . . . ?
C9B C8D C12D O4D -62.3(5) . . . . ?
C7B C8D C12D O4D 172.1(4) . . . . ?
C12D O4D C13D O3D -1.1(8) . . . . ?
C12D O4D C13D C14D 179.9(6) . . . . ?
O5B C15B C16B C17B 25.0(2) . . . . ?
O6B C15B C16B C17B -155.40(12) . . . . ?
C15B C16B C17B C18B 179.44(11) . . . . ?
C16B C17B C18B O7B -171.57(13) . . . . ?
C16B C17B C18B O8B 8.55(18) . . . . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.060



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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. 
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#######################################################################

data_KB504_0m
_database_code_depnum_ccdc_archive 'CCDC 2244821'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Famciclovir-fumaric acid (2:2) Form II'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C14 H20 N5 O4, C14 H19 N5 O4, C4 H3 O4, C4 H4 O4'
_chemical_formula_sum            'C36 H46 N10 O16'
_chemical_formula_weight         874.83

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                   14.095(8)
_cell_length_b                   7.424(3)
_cell_length_c                   39.15(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.267(13)
_cell_angle_gamma                90
_cell_volume                     4096(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.785
_cell_measurement_theta_max      30.421

_exptl_crystal_description       PLATE
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C7 HPAD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66073
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11805
_reflns_number_gt                7999
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0514P)²+1.5500P] 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         11805
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_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
O1A O -0.21325(9) 1.3124(2) 0.49037(3) 0.0396(3) Uani 1 1 d . . . . .
O2A O -0.22783(8) 1.30232(15) 0.54723(3) 0.0248(3) Uani 1 1 d . . . . .
O3A O -0.56818(9) 1.2176(2) 0.59501(3) 0.0414(3) Uani 1 1 d . . . . .
O4A O -0.45391(7) 1.11159(17) 0.56199(3) 0.0262(3) Uani 1 1 d . . . . .
N1A N 0.21571(8) 0.94080(17) 0.64335(3) 0.0165(3) Uani 1 1 d . . . . .
N2A N 0.22762(9) 0.80720(19) 0.59049(3) 0.0205(3) Uani 1 1 d . . . . .
N3A N 0.07992(8) 0.91010(17) 0.60648(3) 0.0156(2) Uani 1 1 d . . . . .
N4A N 0.00296(9) 1.12787(18) 0.68303(3) 0.0193(3) Uani 1 1 d . . . . .
N5A N -0.05914(8) 1.03387(17) 0.63206(3) 0.0163(3) Uani 1 1 d . . . . .
H1AN H 0.2842(15) 0.922(3) 0.6484(5) 0.044(6) Uiso 1 1 d . . . . .
H2AN H 0.2905(14) 0.794(3) 0.5954(5) 0.035(5) Uiso 1 1 d . . . . .
H3AN H 0.2057(13) 0.778(3) 0.5706(5) 0.030(5) Uiso 1 1 d . . . . .
C1A C 0.17297(10) 0.8869(2) 0.61323(4) 0.0160(3) Uani 1 1 d . . . . .
C2A C 0.16776(10) 1.0212(2) 0.66883(4) 0.0168(3) Uani 1 1 d . . . . .
H2A H 0.198772 1.056256 0.689571 0.020 Uiso 1 1 calc R U . . .
C3A C 0.07297(10) 1.0497(2) 0.66337(4) 0.0163(3) Uani 1 1 d . . . . .
C4A C 0.03459(9) 0.9907(2) 0.63149(4) 0.0151(3) Uani 1 1 d . . . . .
C5A C -0.07315(10) 1.1148(2) 0.66362(4) 0.0188(3) Uani 1 1 d . . . . .
H5A H -0.133401 1.157171 0.670488 0.023 Uiso 1 1 calc R U . . .
C6A C -0.12782(10) 1.0008(2) 0.60388(4) 0.0191(3) Uani 1 1 d . . . . .
H6A1 H -0.140369 0.869871 0.602137 0.023 Uiso 1 1 calc R U . . .
H6A2 H -0.100086 1.040638 0.582130 0.023 Uiso 1 1 calc R U . . .
C7A C -0.22075(9) 1.0993(2) 0.60904(4) 0.0171(3) Uani 1 1 d . . . . .
H7A1 H -0.208289 1.230338 0.610515 0.021 Uiso 1 1 calc R U . . .
H7A2 H -0.248097 1.060521 0.630924 0.021 Uiso 1 1 calc R U . . .
C8A C -0.29278(9) 1.0632(2) 0.57992(4) 0.0172(3) Uani 1 1 d . . . . .
H8A H -0.306596 0.931130 0.579541 0.021 Uiso 1 1 calc R U . . .
C9A C -0.25754(10) 1.1162(2) 0.54490(4) 0.0212(3) Uani 1 1 d . . . . .
H9A1 H -0.203610 1.038795 0.538460 0.025 Uiso 1 1 calc R U . . .
H9A2 H -0.308911 1.102541 0.527438 0.025 Uiso 1 1 calc R U . . .
C10A C -0.20524(12) 1.3842(3) 0.51792(4) 0.0304(4) Uani 1 1 d . . . . .
C11A C -0.16953(14) 1.5706(3) 0.52450(5) 0.0424(5) Uani 1 1 d . . . . .
H11A H -0.100183 1.568419 0.526895 0.064 Uiso 1 1 calc R U . . .
H11B H -0.196755 1.616838 0.545577 0.064 Uiso 1 1 calc R U . . .
H11C H -0.188196 1.648797 0.505336 0.064 Uiso 1 1 calc R U . . .
C12A C -0.38423(10) 1.1615(2) 0.58803(4) 0.0216(3) Uani 1 1 d . . . . .
H12A H -0.406342 1.126022 0.610902 0.026 Uiso 1 1 calc R U . . .
H12B H -0.373840 1.293348 0.587880 0.026 Uiso 1 1 calc R U . . .
C13A C -0.54466(11) 1.1475(2) 0.56890(4) 0.0264(4) Uani 1 1 d . . . . .
C14A C -0.60970(12) 1.0859(3) 0.54053(5) 0.0354(4) Uani 1 1 d . . . . .
H14A H -0.581633 1.114774 0.518517 0.053 Uiso 1 1 calc R U . . .
H14B H -0.670994 1.147153 0.542274 0.053 Uiso 1 1 calc R U . . .
H14C H -0.619095 0.955431 0.542222 0.053 Uiso 1 1 calc R U . . .
O5A O 0.42094(7) 0.76782(17) 0.61362(3) 0.0271(3) Uani 1 1 d . . . . .
O6A O 0.39723(7) 0.91706(15) 0.66193(3) 0.0201(2) Uani 1 1 d . . . . .
O7A O 0.74295(8) 0.74401(19) 0.67433(3) 0.0338(3) Uani 1 1 d . . . . .
O8A O 0.76062(8) 0.58686(16) 0.62633(3) 0.0257(3) Uani 1 1 d . . . . .
H8AO H 0.8289(17) 0.577(3) 0.6330(6) 0.064(7) Uiso 1 1 d . . . . .
C15A C 0.44955(10) 0.8348(2) 0.64146(4) 0.0169(3) Uani 1 1 d . . . . .
C16A C 0.55164(10) 0.8121(2) 0.65231(4) 0.0183(3) Uani 1 1 d . . . . .
H16A H 0.574671 0.877500 0.671631 0.022 Uiso 1 1 calc R U . . .
C17A C 0.61086(10) 0.7056(2) 0.63630(4) 0.0184(3) Uani 1 1 d . . . . .
H17A H 0.588590 0.642027 0.616646 0.022 Uiso 1 1 calc R U . . .
C18A C 0.71104(10) 0.6814(2) 0.64784(4) 0.0175(3) Uani 1 1 d . . . . .
O1B O 1.28980(7) 0.13231(16) 0.73709(3) 0.0234(2) Uani 1 1 d . . . . .
O2B O 1.44501(7) 0.19732(14) 0.74346(2) 0.0173(2) Uani 1 1 d . . . . .
O3B O 1.72746(8) 0.2523(2) 0.68964(3) 0.0402(3) Uani 1 1 d . . . . .
O4B O 1.62048(7) 0.40181(15) 0.71952(3) 0.0202(2) Uani 1 1 d . . . . .
N1B N 0.94405(8) 0.55148(17) 0.63909(3) 0.0155(2) Uani 1 1 d . . . . .
N2B N 0.93631(9) 0.67737(19) 0.69277(3) 0.0202(3) Uani 1 1 d . . . . .
N3B N 1.08334(8) 0.58160(17) 0.67592(3) 0.0149(2) Uani 1 1 d . . . . .
N4B N 1.16051(8) 0.36393(18) 0.60029(3) 0.0174(3) Uani 1 1 d . . . . .
N5B N 1.22318(8) 0.45726(17) 0.65044(3) 0.0149(2) Uani 1 1 d . . . . .
H2BN H 0.9646(14) 0.702(3) 0.7126(5) 0.038(5) Uiso 1 1 d . . . . .
H3BN H 0.8746(14) 0.694(3) 0.6883(5) 0.034(5) Uiso 1 1 d . . . . .
C1B C 0.99000(10) 0.6010(2) 0.66871(3) 0.0151(3) Uani 1 1 d . . . . .
C2B C 0.99348(10) 0.4725(2) 0.61443(4) 0.0162(3) Uani 1 1 d . . . . .
H2B H 0.962846 0.437407 0.593617 0.019 Uiso 1 1 calc R U . . .
C3B C 1.08958(10) 0.4424(2) 0.61952(3) 0.0152(3) Uani 1 1 d . . . . .
C4B C 1.12858(9) 0.5007(2) 0.65091(3) 0.0141(3) Uani 1 1 d . . . . .
C5B C 1.23762(10) 0.3764(2) 0.61941(4) 0.0172(3) Uani 1 1 d . . . . .
H5B H 1.297763 0.333750 0.612495 0.021 Uiso 1 1 calc R U . . .
C6B C 1.29164(10) 0.4942(2) 0.67836(4) 0.0173(3) Uani 1 1 d . . . . .
H6B1 H 1.263373 0.459599 0.700343 0.021 Uiso 1 1 calc R U . . .
H6B2 H 1.305051 0.625000 0.679159 0.021 Uiso 1 1 calc R U . . .
C7B C 1.38409(9) 0.3922(2) 0.67412(3) 0.0154(3) Uani 1 1 d . . . . .
H7B1 H 1.410464 0.420866 0.651534 0.019 Uiso 1 1 calc R U . . .
H7B2 H 1.371392 0.261130 0.674843 0.019 Uiso 1 1 calc R U . . .
C8B C 1.45730(9) 0.4410(2) 0.70227(3) 0.0146(3) Uani 1 1 d . . . . .
H8B H 1.466152 0.574645 0.701846 0.017 Uiso 1 1 calc R U . . .
C9B C 1.42851(10) 0.3886(2) 0.73822(4) 0.0166(3) Uani 1 1 d . . . . .
H9B1 H 1.466042 0.458853 0.755238 0.020 Uiso 1 1 calc R U . . .
H9B2 H 1.360529 0.416335 0.741304 0.020 Uiso 1 1 calc R U . . .
C10B C 1.37068(10) 0.0829(2) 0.74202(3) 0.0183(3) Uani 1 1 d . . . . .
C11B C 1.40286(11) -0.1069(2) 0.74650(4) 0.0223(3) Uani 1 1 d . . . . .
H11D H 1.347614 -0.187080 0.746181 0.034 Uiso 1 1 calc R U . . .
H11E H 1.437283 -0.118998 0.768402 0.034 Uiso 1 1 calc R U . . .
H11F H 1.444850 -0.139501 0.727861 0.034 Uiso 1 1 calc R U . . .
C12B C 1.55103(9) 0.3549(2) 0.69309(3) 0.0166(3) Uani 1 1 d . . . . .
H12C H 1.543924 0.222450 0.691676 0.020 Uiso 1 1 calc R U . . .
H12D H 1.571787 0.399835 0.670649 0.020 Uiso 1 1 calc R U . . .
C13B C 1.70831(10) 0.3391(2) 0.71430(4) 0.0232(3) Uani 1 1 d . . . . .
C14B C 1.77691(11) 0.3920(3) 0.74233(4) 0.0317(4) Uani 1 1 d . . . . .
H14D H 1.826270 0.299594 0.744768 0.047 Uiso 1 1 calc R U . . .
H14E H 1.743127 0.403221 0.763834 0.047 Uiso 1 1 calc R U . . .
H14F H 1.806209 0.507638 0.736707 0.047 Uiso 1 1 calc R U . . .
O5B O 0.61480(9) 0.6562(2) 0.55611(3) 0.0411(3) Uani 1 1 d . . . . .
O6B O 0.45788(9) 0.6199(2) 0.55615(3) 0.0390(3) Uani 1 1 d . . . . .
H6BO H 0.4627(18) 0.677(4) 0.5776(7) 0.078(9) Uiso 1 1 d . . . . .
C15B C 0.54166(12) 0.6067(2) 0.54257(4) 0.0257(4) Uani 1 1 d . . . . .
C16B C 0.53963(11) 0.5206(2) 0.50817(4) 0.0257(4) Uani 1 1 d . . . . .
H16B H 0.598153 0.494407 0.497658 0.031 Uiso 1 1 calc R U . . .
O7B O 0.99107(7) 0.24564(16) 0.54505(3) 0.0258(3) Uani 1 1 d . . . . .
O8B O 1.14361(7) 0.15894(15) 0.54593(3) 0.0196(2) Uani 1 1 d . . . . .
H8BO H 1.1479(17) 0.248(3) 0.5654(6) 0.068(8) Uiso 1 1 d . . . . .
C17B C 1.03898(10) 0.0039(2) 0.50971(4) 0.0195(3) Uani 1 1 d . . . . .
H17B H 1.086384 -0.085823 0.507170 0.023 Uiso 1 1 calc R U . . .
C18B C 1.05432(10) 0.1483(2) 0.53526(4) 0.0186(3) Uani 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
O1A C10A 1.206(2) . ?
O2A C10A 1.343(2) . ?
O2A C9A 1.446(2) . ?
O3A C13A 1.200(2) . ?
O4A C13A 1.3400(19) . ?
O4A C12A 1.4482(18) . ?
N1A C2A 1.3559(19) . ?
N1A C1A 1.3716(18) . ?
N1A H1AN 0.99(2) . ?
N2A C1A 1.3290(19) . ?
N2A H2AN 0.91(2) . ?
N2A H3AN 0.860(19) . ?
N3A C4A 1.3237(19) . ?
N3A C1A 1.3433(19) . ?
N4A C5A 1.3044(19) . ?
N4A C3A 1.3917(19) . ?
N5A C4A 1.3602(19) . ?
N5A C5A 1.3921(19) . ?
N5A C6A 1.4721(18) . ?
C2A C3A 1.365(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.418(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.518(2) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.533(2) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C9A 1.520(2) . ?
C8A C12A 1.521(2) . ?
C8A H8A 1.0000 . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.493(3) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.496(2) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
O5A C15A 1.2563(18) . ?
O6A C15A 1.2591(18) . ?
O7A C18A 1.2134(18) . ?
O8A C18A 1.3101(18) . ?
O8A H8AO 0.99(2) . ?
C15A C16A 1.501(2) . ?
C16A C17A 1.318(2) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.484(2) . ?
C17A H17A 0.9500 . ?
O1B C10B 1.2091(18) . ?
O2B C10B 1.3490(18) . ?
O2B C9B 1.4531(19) . ?
O3B C13B 1.197(2) . ?
O4B C13B 1.3424(19) . ?
O4B C12B 1.4509(17) . ?
N1B C2B 1.3384(19) . ?
N1B C1B 1.3663(18) . ?
N2B C1B 1.3462(19) . ?
N2B H2BN 0.88(2) . ?
N2B H3BN 0.89(2) . ?
N3B C4B 1.3240(18) . ?
N3B C1B 1.3472(19) . ?
N4B C5B 1.3094(18) . ?
N4B C3B 1.3925(18) . ?
N5B C4B 1.3725(18) . ?
N5B C5B 1.3741(19) . ?
N5B C6B 1.4678(17) . ?
C2B C3B 1.383(2) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.404(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.519(2) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.5361(19) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B C12B 1.518(2) . ?
C8B C9B 1.524(2) . ?
C8B H8B 1.0000 . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.489(2) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.499(2) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
O5B C15B 1.206(2) . ?
O6B C15B 1.309(2) . ?
O6B H6BO 0.94(3) . ?
C15B C16B 1.491(2) . ?
C16B C16B 1.311(3) 3_666 ?
C16B H16B 0.9500 . ?
O7B C18B 1.2161(18) . ?
O8B C18B 1.3196(18) . ?
O8B H8BO 1.01(3) . ?
C17B C17B 1.324(3) 3_756 ?
C17B C18B 1.479(2) . ?
C17B H17B 0.9500 . ?

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
C10A O2A C9A 116.90(14) . . ?
C13A O4A C12A 116.26(13) . . ?
C2A N1A C1A 122.97(13) . . ?
C2A N1A H1AN 114.4(12) . . ?
C1A N1A H1AN 122.6(12) . . ?
C1A N2A H2AN 118.9(12) . . ?
C1A N2A H3AN 121.1(13) . . ?
H2AN N2A H3AN 119.7(17) . . ?
C4A N3A C1A 113.42(12) . . ?
C5A N4A C3A 103.35(12) . . ?
C4A N5A C5A 105.85(11) . . ?
C4A N5A C6A 124.85(12) . . ?
C5A N5A C6A 129.29(12) . . ?
N2A C1A N3A 120.20(13) . . ?
N2A C1A N1A 117.10(13) . . ?
N3A C1A N1A 122.69(13) . . ?
N1A C2A C3A 117.07(13) . . ?
N1A C2A H2A 121.5 . . ?
C3A C2A H2A 121.5 . . ?
C2A C3A N4A 132.96(13) . . ?
C2A C3A C4A 116.30(13) . . ?
N4A C3A C4A 110.74(12) . . ?
N3A C4A N5A 127.12(13) . . ?
N3A C4A C3A 127.54(13) . . ?
N5A C4A C3A 105.34(12) . . ?
N4A C5A N5A 114.72(13) . . ?
N4A C5A H5A 122.6 . . ?
N5A C5A H5A 122.6 . . ?
N5A C6A C7A 112.04(12) . . ?
N5A C6A H6A1 109.2 . . ?
C7A C6A H6A1 109.2 . . ?
N5A C6A H6A2 109.2 . . ?
C7A C6A H6A2 109.2 . . ?
H6A1 C6A H6A2 107.9 . . ?
C6A C7A C8A 112.10(12) . . ?
C6A C7A H7A1 109.2 . . ?
C8A C7A H7A1 109.2 . . ?
C6A C7A H7A2 109.2 . . ?
C8A C7A H7A2 109.2 . . ?
H7A1 C7A H7A2 107.9 . . ?
C9A C8A C12A 111.09(12) . . ?
C9A C8A C7A 113.65(12) . . ?
C12A C8A C7A 108.14(12) . . ?
C9A C8A H8A 107.9 . . ?
C12A C8A H8A 107.9 . . ?
C7A C8A H8A 107.9 . . ?
O2A C9A C8A 106.87(12) . . ?
O2A C9A H9A1 110.3 . . ?
C8A C9A H9A1 110.3 . . ?
O2A C9A H9A2 110.3 . . ?
C8A C9A H9A2 110.3 . . ?
H9A1 C9A H9A2 108.6 . . ?
O1A C10A O2A 122.98(18) . . ?
O1A C10A C11A 126.07(17) . . ?
O2A C10A C11A 110.95(16) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O4A C12A C8A 107.16(12) . . ?
O4A C12A H12A 110.3 . . ?
C8A C12A H12A 110.3 . . ?
O4A C12A H12B 110.3 . . ?
C8A C12A H12B 110.3 . . ?
H12A C12A H12B 108.5 . . ?
O3A C13A O4A 122.75(15) . . ?
O3A C13A C14A 126.05(15) . . ?
O4A C13A C14A 111.19(15) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C18A O8A H8AO 113.5(14) . . ?
O5A C15A O6A 124.26(13) . . ?
O5A C15A C16A 119.24(13) . . ?
O6A C15A C16A 116.47(13) . . ?
C17A C16A C15A 123.09(14) . . ?
C17A C16A H16A 118.5 . . ?
C15A C16A H16A 118.5 . . ?
C16A C17A C18A 122.41(14) . . ?
C16A C17A H17A 118.8 . . ?
C18A C17A H17A 118.8 . . ?
O7A C18A O8A 124.17(14) . . ?
O7A C18A C17A 123.09(14) . . ?
O8A C18A C17A 112.73(13) . . ?
C10B O2B C9B 119.21(11) . . ?
C13B O4B C12B 114.72(12) . . ?
C2B N1B C1B 119.06(12) . . ?
C1B N2B H2BN 116.8(13) . . ?
C1B N2B H3BN 118.8(12) . . ?
H2BN N2B H3BN 124.2(17) . . ?
C4B N3B C1B 112.20(12) . . ?
C5B N4B C3B 104.95(12) . . ?
C4B N5B C5B 106.12(11) . . ?
C4B N5B C6B 124.67(12) . . ?
C5B N5B C6B 129.21(12) . . ?
N2B C1B N3B 117.39(13) . . ?
N2B C1B N1B 116.35(13) . . ?
N3B C1B N1B 126.26(13) . . ?
N1B C2B C3B 119.38(13) . . ?
N1B C2B H2B 120.3 . . ?
C3B C2B H2B 120.3 . . ?
C2B C3B N4B 134.60(13) . . ?
C2B C3B C4B 116.09(13) . . ?
N4B C3B C4B 109.31(12) . . ?
N3B C4B N5B 126.91(12) . . ?
N3B C4B C3B 126.99(13) . . ?
N5B C4B C3B 106.10(12) . . ?
N4B C5B N5B 113.52(13) . . ?
N4B C5B H5B 123.2 . . ?
N5B C5B H5B 123.2 . . ?
N5B C6B C7B 112.15(12) . . ?
N5B C6B H6B1 109.2 . . ?
C7B C6B H6B1 109.2 . . ?
N5B C6B H6B2 109.2 . . ?
C7B C6B H6B2 109.2 . . ?
H6B1 C6B H6B2 107.9 . . ?
C6B C7B C8B 111.62(12) . . ?
C6B C7B H7B1 109.3 . . ?
C8B C7B H7B1 109.3 . . ?
C6B C7B H7B2 109.3 . . ?
C8B C7B H7B2 109.3 . . ?
H7B1 C7B H7B2 108.0 . . ?
C12B C8B C9B 111.23(11) . . ?
C12B C8B C7B 107.78(12) . . ?
C9B C8B C7B 114.45(12) . . ?
C12B C8B H8B 107.7 . . ?
C9B C8B H8B 107.7 . . ?
C7B C8B H8B 107.7 . . ?
O2B C9B C8B 109.56(11) . . ?
O2B C9B H9B1 109.8 . . ?
C8B C9B H9B1 109.8 . . ?
O2B C9B H9B2 109.8 . . ?
C8B C9B H9B2 109.8 . . ?
H9B1 C9B H9B2 108.2 . . ?
O1B C10B O2B 122.97(15) . . ?
O1B C10B C11B 126.12(14) . . ?
O2B C10B C11B 110.90(13) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O4B C12B C8B 107.90(12) . . ?
O4B C12B H12C 110.1 . . ?
C8B C12B H12C 110.1 . . ?
O4B C12B H12D 110.1 . . ?
C8B C12B H12D 110.1 . . ?
H12C C12B H12D 108.4 . . ?
O3B C13B O4B 122.33(14) . . ?
O3B C13B C14B 125.33(15) . . ?
O4B C13B C14B 112.34(14) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C15B O6B H6BO 110.4(16) . . ?
O5B C15B O6B 124.67(16) . . ?
O5B C15B C16B 121.79(16) . . ?
O6B C15B C16B 113.54(14) . . ?
C16B C16B C15B 122.7(2) 3_666 . ?
C16B C16B H16B 118.7 3_666 . ?
C15B C16B H16B 118.7 . . ?
C18B O8B H8BO 108.6(14) . . ?
C17B C17B C18B 121.80(19) 3_756 . ?
C17B C17B H17B 119.1 3_756 . ?
C18B C17B H17B 119.1 . . ?
O7B C18B O8B 124.42(14) . . ?
O7B C18B C17B 123.15(13) . . ?
O8B C18B C17B 112.43(13) . . ?

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
C4A N3A C1A N2A 179.76(14) . . . . ?
C4A N3A C1A N1A 0.5(2) . . . . ?
C2A N1A C1A N2A -179.03(14) . . . . ?
C2A N1A C1A N3A 0.2(2) . . . . ?
C1A N1A C2A C3A -0.7(2) . . . . ?
N1A C2A C3A N4A -179.34(15) . . . . ?
N1A C2A C3A C4A 0.3(2) . . . . ?
C5A N4A C3A C2A 179.90(17) . . . . ?
C5A N4A C3A C4A 0.20(17) . . . . ?
C1A N3A C4A N5A 179.37(14) . . . . ?
C1A N3A C4A C3A -0.9(2) . . . . ?
C5A N5A C4A N3A 179.58(14) . . . . ?
C6A N5A C4A N3A -1.3(2) . . . . ?
C5A N5A C4A C3A -0.21(16) . . . . ?
C6A N5A C4A C3A 178.88(13) . . . . ?
C2A C3A C4A N3A 0.5(2) . . . . ?
N4A C3A C4A N3A -179.78(14) . . . . ?
C2A C3A C4A N5A -179.74(13) . . . . ?
N4A C3A C4A N5A 0.01(17) . . . . ?
C3A N4A C5A N5A -0.35(18) . . . . ?
C4A N5A C5A N4A 0.37(18) . . . . ?
C6A N5A C5A N4A -178.66(14) . . . . ?
C4A N5A C6A C7A -167.59(14) . . . . ?
C5A N5A C6A C7A 11.3(2) . . . . ?
N5A C6A C7A C8A -179.34(12) . . . . ?
C6A C7A C8A C9A -58.25(18) . . . . ?
C6A C7A C8A C12A 177.90(13) . . . . ?
C10A O2A C9A C8A -171.77(12) . . . . ?
C12A C8A C9A O2A 68.30(15) . . . . ?
C7A C8A C9A O2A -53.92(16) . . . . ?
C9A O2A C10A O1A 3.7(2) . . . . ?
C9A O2A C10A C11A -175.99(13) . . . . ?
C13A O4A C12A C8A 164.15(14) . . . . ?
C9A C8A C12A O4A 60.05(17) . . . . ?
C7A C8A C12A O4A -174.58(12) . . . . ?
C12A O4A C13A O3A 0.3(3) . . . . ?
C12A O4A C13A C14A -178.62(14) . . . . ?
O5A C15A C16A C17A -9.0(2) . . . . ?
O6A C15A C16A C17A 168.99(15) . . . . ?
C15A C16A C17A C18A -178.55(14) . . . . ?
C16A C17A C18A O7A 7.0(2) . . . . ?
C16A C17A C18A O8A -172.63(15) . . . . ?
C4B N3B C1B N2B 178.25(13) . . . . ?
C4B N3B C1B N1B -2.2(2) . . . . ?
C2B N1B C1B N2B -179.03(14) . . . . ?
C2B N1B C1B N3B 1.4(2) . . . . ?
C1B N1B C2B C3B 0.2(2) . . . . ?
N1B C2B C3B N4B 178.96(16) . . . . ?
N1B C2B C3B C4B -0.7(2) . . . . ?
C5B N4B C3B C2B -179.97(17) . . . . ?
C5B N4B C3B C4B -0.29(17) . . . . ?
C1B N3B C4B N5B -178.52(14) . . . . ?
C1B N3B C4B C3B 1.6(2) . . . . ?
C5B N5B C4B N3B -179.75(14) . . . . ?
C6B N5B C4B N3B 0.1(2) . . . . ?
C5B N5B C4B C3B 0.17(16) . . . . ?
C6B N5B C4B C3B 179.98(13) . . . . ?
C2B C3B C4B N3B -0.3(2) . . . . ?
N4B C3B C4B N3B 179.99(14) . . . . ?
C2B C3B C4B N5B 179.82(13) . . . . ?
N4B C3B C4B N5B 0.07(17) . . . . ?
C3B N4B C5B N5B 0.42(17) . . . . ?
C4B N5B C5B N4B -0.38(18) . . . . ?
C6B N5B C5B N4B 179.82(14) . . . . ?
C4B N5B C6B C7B 166.33(13) . . . . ?
C5B N5B C6B C7B -13.9(2) . . . . ?
N5B C6B C7B C8B 176.44(12) . . . . ?
C6B C7B C8B C12B -171.84(12) . . . . ?
C6B C7B C8B C9B 63.86(17) . . . . ?
C10B O2B C9B C8B -102.73(14) . . . . ?
C12B C8B C9B O2B -43.52(15) . . . . ?
C7B C8B C9B O2B 78.91(14) . . . . ?
C9B O2B C10B O1B -1.3(2) . . . . ?
C9B O2B C10B C11B 177.49(11) . . . . ?
C13B O4B C12B C8B -178.08(13) . . . . ?
C9B C8B C12B O4B -54.16(16) . . . . ?
C7B C8B C12B O4B 179.63(11) . . . . ?
C12B O4B C13B O3B 0.4(2) . . . . ?
C12B O4B C13B C14B 179.88(13) . . . . ?
O5B C15B C16B C16B -174.2(2) . . . 3_666 ?
O6B C15B C16B C16B 6.6(3) . . . 3_666 ?
C17B C17B C18B O7B 15.3(3) 3_756 . . . ?
C17B C17B C18B O8B -164.54(18) 3_756 . . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.056



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol and Acetonitrile'
####################################################################### 
# 
# 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_KA467_0m
_database_code_depnum_ccdc_archive 'CCDC 2244828'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Famciclovir anhydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H19 N5 O4'
_chemical_formula_sum            'C14 H19 N5 O4'
_chemical_formula_weight         321.34

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                   11.005(4)
_cell_length_b                   12.739(4)
_cell_length_c                   11.783(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.323(12)
_cell_angle_gamma                90
_cell_volume                     1577.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.413
_cell_measurement_theta_max      30.551

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18841
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.415
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4596
_reflns_number_gt                3834
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0491P)²+0.8262P] 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         4596
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
O1 O 0.55576(13) 0.71855(9) 0.22738(12) 0.0450(3) Uani 1 1 d . . . . .
O2 O 0.53658(9) 0.54538(7) 0.18691(8) 0.0218(2) Uani 1 1 d . . . . .
O3 O 0.22684(12) 0.78212(8) 0.11826(9) 0.0375(3) Uani 1 1 d . . . . .
O4 O 0.27784(9) 0.66983(6) 0.27126(8) 0.01873(19) Uani 1 1 d . . . . .
N1 N 0.03725(9) 0.14228(7) 0.55058(8) 0.01270(19) Uani 1 1 d . . . . .
H1N H 0.0409(15) 0.0033(13) 0.4088(14) 0.020(4) Uiso 1 1 d . . . . .
H2N H 0.0844(15) 0.0664(13) 0.3161(15) 0.023(4) Uiso 1 1 d . . . . .
N2 N 0.06724(11) 0.06327(8) 0.38430(9) 0.0165(2) Uani 1 1 d . . . . .
N3 N 0.10925(9) 0.23993(7) 0.40609(8) 0.01197(18) Uani 1 1 d . . . . .
N4 N 0.11002(10) 0.42117(8) 0.63813(8) 0.0161(2) Uani 1 1 d . . . . .
N5 N 0.15486(10) 0.42124(7) 0.46300(8) 0.0142(2) Uani 1 1 d . . . . .
C1 C 0.07121(10) 0.15153(8) 0.44850(9) 0.0113(2) Uani 1 1 d . . . . .
C2 C 0.04543(11) 0.22764(8) 0.61831(9) 0.0131(2) Uani 1 1 d . . . . .
H2 H 0.020817 0.223704 0.688926 0.016 Uiso 1 1 calc R U . . .
C3 C 0.08922(11) 0.32149(8) 0.58689(9) 0.0122(2) Uani 1 1 d . . . . .
C4 C 0.11749(11) 0.32116(8) 0.47841(9) 0.0117(2) Uani 1 1 d . . . . .
C5 C 0.14814(12) 0.47685(9) 0.56128(10) 0.0168(2) Uani 1 1 d . . . . .
H5 H 0.169252 0.549194 0.572473 0.020 Uiso 1 1 calc R U . . .
C6 C 0.18515(12) 0.46188(9) 0.35851(10) 0.0157(2) Uani 1 1 d . . . . .
H6A H 0.145990 0.532090 0.338785 0.019 Uiso 1 1 calc R U . . .
H6B H 0.147186 0.415000 0.290120 0.019 Uiso 1 1 calc R U . . .
C7 C 0.32759(12) 0.47061(9) 0.37649(10) 0.0175(2) Uani 1 1 d . . . . .
H7A H 0.368692 0.403186 0.407976 0.021 Uiso 1 1 calc R U . . .
H7B H 0.363398 0.525569 0.436547 0.021 Uiso 1 1 calc R U . . .
C8 C 0.35954(11) 0.49763(9) 0.26124(10) 0.0154(2) Uani 1 1 d . . . . .
H8 H 0.344914 0.433166 0.210526 0.018 Uiso 1 1 calc R U . . .
C9 C 0.50039(12) 0.52478(11) 0.29315(11) 0.0225(3) Uani 1 1 d . . . . .
H9A H 0.518105 0.587493 0.345112 0.027 Uiso 1 1 calc R U . . .
H9B H 0.551515 0.465725 0.337456 0.027 Uiso 1 1 calc R U . . .
C10 C 0.56005(13) 0.64631(11) 0.16343(13) 0.0266(3) Uani 1 1 d . . . . .
C11 C 0.59033(16) 0.65378(14) 0.04824(15) 0.0373(4) Uani 1 1 d . . . . .
H11A H 0.561121 0.590046 0.001497 0.056 Uiso 1 1 calc R U . . .
H11B H 0.682507 0.661159 0.063916 0.056 Uiso 1 1 calc R U . . .
H11C H 0.547236 0.715022 0.003755 0.056 Uiso 1 1 calc R U . . .
C12 C 0.27682(11) 0.58440(9) 0.19014(10) 0.0152(2) Uani 1 1 d . . . . .
H12A H 0.310855 0.608272 0.125631 0.018 Uiso 1 1 calc R U . . .
H12B H 0.188823 0.558736 0.154102 0.018 Uiso 1 1 calc R U . . .
C13 C 0.24964(12) 0.76540(9) 0.22323(12) 0.0205(2) Uani 1 1 d . . . . .
C14 C 0.25139(15) 0.84593(10) 0.31605(14) 0.0289(3) Uani 1 1 d . . . . .
H14A H 0.331066 0.885784 0.334486 0.043 Uiso 1 1 calc R U . . .
H14B H 0.245059 0.810941 0.388145 0.043 Uiso 1 1 calc R U . . .
H14C H 0.179199 0.893821 0.286348 0.043 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
O1 C10 1.1993(18) . ?
O2 C10 1.3560(17) . ?
O2 C9 1.4462(15) . ?
O3 C13 1.2055(17) . ?
O4 C13 1.3395(14) . ?
O4 C12 1.4463(14) . ?
N1 C2 1.3360(14) . ?
N1 C1 1.3668(14) . ?
N2 C1 1.3485(14) . ?
N2 H1N 0.895(16) . ?
N2 H2N 0.880(16) . ?
N3 C4 1.3264(14) . ?
N3 C1 1.3482(14) . ?
N4 C5 1.3135(15) . ?
N4 C3 1.3954(14) . ?
N5 C4 1.3682(14) . ?
N5 C5 1.3781(14) . ?
N5 C6 1.4627(14) . ?
C2 C3 1.3801(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.4027(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.5220(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5397(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C12 1.5160(16) . ?
C8 C9 1.5221(18) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.494(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.4954(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
C10 O2 C9 117.84(11) . . ?
C13 O4 C12 116.71(10) . . ?
C2 N1 C1 117.91(9) . . ?
C1 N2 H1N 119.3(10) . . ?
C1 N2 H2N 119.7(11) . . ?
H1N N2 H2N 120.8(14) . . ?
C4 N3 C1 112.51(9) . . ?
C5 N4 C3 103.77(9) . . ?
C4 N5 C5 105.90(9) . . ?
C4 N5 C6 126.47(9) . . ?
C5 N5 C6 127.45(10) . . ?
N3 C1 N2 116.76(9) . . ?
N3 C1 N1 126.49(10) . . ?
N2 C1 N1 116.75(9) . . ?
N1 C2 C3 120.77(10) . . ?
N1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 N4 134.23(10) . . ?
C2 C3 C4 115.59(10) . . ?
N4 C3 C4 110.16(9) . . ?
N3 C4 N5 127.41(10) . . ?
N3 C4 C3 126.62(10) . . ?
N5 C4 C3 105.98(9) . . ?
N4 C5 N5 114.20(10) . . ?
N4 C5 H5 122.9 . . ?
N5 C5 H5 122.9 . . ?
N5 C6 C7 113.09(10) . . ?
N5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C8 112.94(10) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C12 C8 C9 111.76(10) . . ?
C12 C8 C7 113.15(9) . . ?
C9 C8 C7 108.43(10) . . ?
C12 C8 H8 107.8 . . ?
C9 C8 H8 107.8 . . ?
C7 C8 H8 107.8 . . ?
O2 C9 C8 110.50(10) . . ?
O2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
O2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O1 C10 O2 123.63(13) . . ?
O1 C10 C11 125.68(14) . . ?
O2 C10 C11 110.69(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C8 107.35(9) . . ?
O4 C12 H12A 110.2 . . ?
C8 C12 H12A 110.2 . . ?
O4 C12 H12B 110.2 . . ?
C8 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O3 C13 O4 123.05(12) . . ?
O3 C13 C14 125.64(12) . . ?
O4 C13 C14 111.31(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N3 C1 N2 -176.23(10) . . . . ?
C4 N3 C1 N1 3.21(16) . . . . ?
C2 N1 C1 N3 -2.15(17) . . . . ?
C2 N1 C1 N2 177.29(10) . . . . ?
C1 N1 C2 C3 -1.23(16) . . . . ?
N1 C2 C3 N4 -178.92(12) . . . . ?
N1 C2 C3 C4 2.96(17) . . . . ?
C5 N4 C3 C2 -177.74(13) . . . . ?
C5 N4 C3 C4 0.46(13) . . . . ?
C1 N3 C4 N5 178.95(11) . . . . ?
C1 N3 C4 C3 -1.12(17) . . . . ?
C5 N5 C4 N3 -179.87(11) . . . . ?
C6 N5 C4 N3 4.73(19) . . . . ?
C5 N5 C4 C3 0.19(13) . . . . ?
C6 N5 C4 C3 -175.21(11) . . . . ?
C2 C3 C4 N3 -1.78(18) . . . . ?
N4 C3 C4 N3 179.65(11) . . . . ?
C2 C3 C4 N5 178.16(10) . . . . ?
N4 C3 C4 N5 -0.41(13) . . . . ?
C3 N4 C5 N5 -0.35(14) . . . . ?
C4 N5 C5 N4 0.10(15) . . . . ?
C6 N5 C5 N4 175.44(11) . . . . ?
C4 N5 C6 C7 -102.05(13) . . . . ?
C5 N5 C6 C7 83.53(15) . . . . ?
N5 C6 C7 C8 171.49(9) . . . . ?
C6 C7 C8 C12 44.79(14) . . . . ?
C6 C7 C8 C9 169.36(10) . . . . ?
C10 O2 C9 C8 107.09(13) . . . . ?
C12 C8 C9 O2 -57.64(13) . . . . ?
C7 C8 C9 O2 176.97(10) . . . . ?
C9 O2 C10 O1 2.1(2) . . . . ?
C9 O2 C10 C11 -177.49(11) . . . . ?
C13 O4 C12 C8 157.47(10) . . . . ?
C9 C8 C12 O4 -73.51(11) . . . . ?
C7 C8 C12 O4 49.23(13) . . . . ?
C12 O4 C13 O3 -1.56(18) . . . . ?
C12 O4 C13 C14 178.81(10) . . . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.058



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-Butanol'
####################################################################### 
# 
# 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_KB647_0m
_database_code_depnum_ccdc_archive 'CCDC 2244825'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Famciclovir-fumaric acid (1:0.5)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 N10 O8 . C4 H4 O4'
_chemical_formula_sum            'C32 H42 N10 O12'
_chemical_formula_weight         758.75

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                   14.056(4)
_cell_length_b                   7.578(3)
_cell_length_c                   17.799(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.960(10)
_cell_angle_gamma                90
_cell_volume                     1813.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6814
_cell_measurement_theta_min      2.186
_cell_measurement_theta_max      26.614

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4371
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28018
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.393
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4163
_reflns_number_gt                2697
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0504P)²+0.4984P] 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         4163
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1201
_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
N1 N 0.35847(11) 0.8035(2) 0.48827(9) 0.0358(4) Uani 1 1 d . . . . .
H1N H 0.257(2) 0.826(4) 0.4730(17) 0.102(10) Uiso 1 1 d . . . . .
O1 O 0.78388(11) 0.3792(2) 0.72776(9) 0.0576(4) Uani 1 1 d . . . . .
C1 C 0.42567(13) 0.8470(2) 0.55853(10) 0.0321(4) Uani 1 1 d . . . . .
O2 O 0.94164(9) 0.44396(17) 0.73471(7) 0.0397(3) Uani 1 1 d . . . . .
C2 C 0.38993(15) 0.7300(3) 0.43086(11) 0.0388(5) Uani 1 1 d . . . . .
H2 H 0.344682 0.701202 0.382865 0.047 Uiso 1 1 calc R U . . .
N2 N 0.38911(15) 0.9186(3) 0.61242(11) 0.0488(5) Uani 1 1 d . . . . .
H2N H 0.4302(19) 0.948(3) 0.6573(15) 0.064(7) Uiso 1 1 d . . . . .
H3N H 0.3269(19) 0.941(3) 0.6030(13) 0.051(7) Uiso 1 1 d . . . . .
O3 O 1.18129(13) 0.4980(3) 0.61301(12) 0.0954(7) Uani 1 1 d . . . . .
C3 C 0.48896(14) 0.6983(2) 0.44397(10) 0.0347(4) Uani 1 1 d . . . . .
N3 N 0.52436(11) 0.8240(2) 0.57553(8) 0.0326(4) Uani 1 1 d . . . . .
O4 O 1.09739(10) 0.6468(2) 0.67933(8) 0.0477(4) Uani 1 1 d . . . . .
C4 C 0.55175(13) 0.7488(2) 0.51803(10) 0.0293(4) Uani 1 1 d . . . . .
N4 N 0.54463(12) 0.6249(2) 0.39876(9) 0.0449(4) Uani 1 1 d . . . . .
C5 C 0.63575(15) 0.6326(3) 0.44453(11) 0.0425(5) Uani 1 1 d . . . . .
H5 H 0.689917 0.592819 0.429271 0.051 Uiso 1 1 calc R U . . .
N5 N 0.64519(11) 0.7051(2) 0.51795(8) 0.0334(4) Uani 1 1 d . . . . .
O5 O 0.18363(11) 0.9830(3) 0.56835(10) 0.0775(6) Uani 1 1 d . . . . .
C6 C 0.73585(14) 0.7374(3) 0.58312(11) 0.0399(5) Uani 1 1 d . . . . .
H6A H 0.723345 0.704935 0.632103 0.048 Uiso 1 1 calc R U . . .
H6B H 0.750949 0.862499 0.585410 0.048 Uiso 1 1 calc R U . . .
O6 O 0.16713(11) 0.8405(2) 0.45658(8) 0.0523(4) Uani 1 1 d . . . . .
C7 C 0.82472(13) 0.6364(2) 0.57561(10) 0.0345(4) Uani 1 1 d . . . . .
H7A H 0.834130 0.661168 0.524791 0.041 Uiso 1 1 calc R U . . .
H7B H 0.812052 0.510973 0.577952 0.041 Uiso 1 1 calc R U . . .
C8 C 0.92023(13) 0.6835(2) 0.64029(10) 0.0325(4) Uani 1 1 d . . . . .
H8 H 0.928091 0.811954 0.639798 0.039 Uiso 1 1 calc R U . . .
C9 C 1.00692(14) 0.6023(3) 0.61868(11) 0.0383(5) Uani 1 1 d . . . . .
H9A H 0.999186 0.475122 0.614550 0.046 Uiso 1 1 calc R U . . .
H9B H 1.009681 0.647591 0.568388 0.046 Uiso 1 1 calc R U . . .
C10 C 1.18115(16) 0.5841(3) 0.66868(14) 0.0535(6) Uani 1 1 d . . . . .
C11 C 1.27108(18) 0.6337(4) 0.73311(16) 0.0758(8) Uani 1 1 d . . . . .
H11A H 1.321384 0.545063 0.738176 0.114 Uiso 1 1 calc R U . . .
H11B H 1.254220 0.642693 0.781491 0.114 Uiso 1 1 calc R U . . .
H11C H 1.295726 0.745210 0.721271 0.114 Uiso 1 1 calc R U . . .
C12 C 0.92022(14) 0.6308(2) 0.72281(10) 0.0367(5) Uani 1 1 d . . . . .
H12A H 0.970034 0.698539 0.761174 0.044 Uiso 1 1 calc R U . . .
H12B H 0.855785 0.656299 0.729963 0.044 Uiso 1 1 calc R U . . .
C13 C 0.86738(15) 0.3315(3) 0.73450(10) 0.0405(5) Uani 1 1 d . . . . .
C14 C 0.90302(18) 0.1459(3) 0.74225(13) 0.0540(6) Uani 1 1 d . . . . .
H14A H 0.929916 0.118221 0.699890 0.081 Uiso 1 1 calc R U . . .
H14B H 0.848476 0.068162 0.740450 0.081 Uiso 1 1 calc R U . . .
H14C H 0.953708 0.131429 0.791408 0.081 Uiso 1 1 calc R U . . .
C15 C 0.13283(14) 0.9239(3) 0.50551(12) 0.0407(5) Uani 1 1 d . . . . .
C16 C 0.02300(14) 0.9511(3) 0.48056(12) 0.0416(5) Uani 1 1 d . . . . .
H16 H -0.014703 0.895723 0.434969 0.050 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
N1 C2 1.347(2) . ?
N1 C1 1.370(2) . ?
N1 H1N 1.38(3) . ?
O1 C13 1.200(2) . ?
C1 N2 1.329(3) . ?
C1 N3 1.342(2) . ?
O2 C13 1.347(2) . ?
O2 C12 1.450(2) . ?
C2 C3 1.364(3) . ?
C2 H2 0.9300 . ?
N2 H2N 0.87(3) . ?
N2 H3N 0.86(2) . ?
O3 C10 1.187(3) . ?
C3 N4 1.392(2) . ?
C3 C4 1.409(2) . ?
N3 C4 1.323(2) . ?
O4 C10 1.333(3) . ?
O4 C9 1.448(2) . ?
C4 N5 1.355(2) . ?
N4 C5 1.303(3) . ?
C5 N5 1.388(2) . ?
C5 H5 0.9300 . ?
N5 C6 1.472(2) . ?
O5 C15 1.223(2) . ?
C6 C7 1.504(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O6 C15 1.279(2) . ?
O6 H1N 1.22(3) . ?
C7 C8 1.534(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.512(3) . ?
C8 C12 1.522(3) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.486(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.485(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.491(3) . ?
C16 C16 1.306(4) 3_576 ?
C16 H16 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
C2 N1 C1 120.04(16) . . ?
C2 N1 H1N 116.8(12) . . ?
C1 N1 H1N 123.2(12) . . ?
N2 C1 N3 118.82(17) . . ?
N2 C1 N1 116.64(17) . . ?
N3 C1 N1 124.54(16) . . ?
C13 O2 C12 119.33(15) . . ?
N1 C2 C3 119.19(16) . . ?
N1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C1 N2 H2N 118.4(16) . . ?
C1 N2 H3N 121.7(15) . . ?
H2N N2 H3N 120(2) . . ?
C2 C3 N4 133.59(17) . . ?
C2 C3 C4 116.21(17) . . ?
N4 C3 C4 110.20(16) . . ?
C4 N3 C1 113.35(15) . . ?
C10 O4 C9 115.52(16) . . ?
N3 C4 N5 127.38(15) . . ?
N3 C4 C3 126.64(17) . . ?
N5 C4 C3 105.99(15) . . ?
C5 N4 C3 103.67(16) . . ?
N4 C5 N5 114.40(18) . . ?
N4 C5 H5 122.8 . . ?
N5 C5 H5 122.8 . . ?
C4 N5 C5 105.74(14) . . ?
C4 N5 C6 125.11(15) . . ?
C5 N5 C6 129.11(16) . . ?
N5 C6 C7 113.33(15) . . ?
N5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C15 O6 H1N 116.9(14) . . ?
C6 C7 C8 112.50(15) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C12 111.45(15) . . ?
C9 C8 C7 107.95(15) . . ?
C12 C8 C7 114.63(16) . . ?
C9 C8 H8 107.5 . . ?
C12 C8 H8 107.5 . . ?
C7 C8 H8 107.5 . . ?
O4 C9 C8 108.25(15) . . ?
O4 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
O4 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O3 C10 O4 122.1(2) . . ?
O3 C10 C11 125.1(2) . . ?
O4 C10 C11 112.8(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C8 109.78(14) . . ?
O2 C12 H12A 109.7 . . ?
C8 C12 H12A 109.7 . . ?
O2 C12 H12B 109.7 . . ?
C8 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O1 C13 O2 122.9(2) . . ?
O1 C13 C14 126.0(2) . . ?
O2 C13 C14 111.02(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 O6 124.65(19) . . ?
O5 C15 C16 119.94(19) . . ?
O6 C15 C16 115.39(17) . . ?
C16 C16 C15 123.4(2) 3_576 . ?
C16 C16 H16 118.3 3_576 . ?
C15 C16 H16 118.3 . . ?

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
C2 N1 C1 N2 -179.83(18) . . . . ?
C2 N1 C1 N3 1.0(3) . . . . ?
C1 N1 C2 C3 0.6(3) . . . . ?
N1 C2 C3 N4 179.5(2) . . . . ?
N1 C2 C3 C4 -0.9(3) . . . . ?
N2 C1 N3 C4 178.82(18) . . . . ?
N1 C1 N3 C4 -2.0(3) . . . . ?
C1 N3 C4 N5 -178.54(17) . . . . ?
C1 N3 C4 C3 1.7(3) . . . . ?
C2 C3 C4 N3 -0.3(3) . . . . ?
N4 C3 C4 N3 179.44(17) . . . . ?
C2 C3 C4 N5 179.88(17) . . . . ?
N4 C3 C4 N5 -0.4(2) . . . . ?
C2 C3 N4 C5 179.6(2) . . . . ?
C4 C3 N4 C5 -0.1(2) . . . . ?
C3 N4 C5 N5 0.5(2) . . . . ?
N3 C4 N5 C5 -179.18(18) . . . . ?
C3 C4 N5 C5 0.7(2) . . . . ?
N3 C4 N5 C6 -1.2(3) . . . . ?
C3 C4 N5 C6 178.58(17) . . . . ?
N4 C5 N5 C4 -0.8(2) . . . . ?
N4 C5 N5 C6 -178.58(19) . . . . ?
C4 N5 C6 C7 165.53(17) . . . . ?
C5 N5 C6 C7 -17.0(3) . . . . ?
N5 C6 C7 C8 175.21(16) . . . . ?
C6 C7 C8 C9 -169.45(16) . . . . ?
C6 C7 C8 C12 65.7(2) . . . . ?
C10 O4 C9 C8 179.96(17) . . . . ?
C12 C8 C9 O4 -53.5(2) . . . . ?
C7 C8 C9 O4 179.78(15) . . . . ?
C9 O4 C10 O3 0.2(3) . . . . ?
C9 O4 C10 C11 -179.69(19) . . . . ?
C13 O2 C12 C8 -105.24(18) . . . . ?
C9 C8 C12 O2 -43.7(2) . . . . ?
C7 C8 C12 O2 79.24(19) . . . . ?
C12 O2 C13 O1 -2.9(3) . . . . ?
C12 O2 C13 C14 176.21(15) . . . . ?
O5 C15 C16 C16 5.9(4) . . . 3_576 ?
O6 C15 C16 C16 -172.7(3) . . . 3_576 ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_KB477_0m
_database_code_depnum_ccdc_archive 'CCDC 2244826'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Famciclovir-fumaric acid (2:2) Form II'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C14 H20 N5 O4, C14 H19 N5 O4, C4 H3 O4, C4 H4 O4'
_chemical_formula_sum            'C36 H46 N10 O16'
_chemical_formula_weight         874.83

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                   14.012(10)
_cell_length_b                   7.541(6)
_cell_length_c                   39.34(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.659(10)
_cell_angle_gamma                90
_cell_volume                     4154(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4518
_cell_measurement_theta_min      2.736
_cell_measurement_theta_max      22.088

_exptl_crystal_description       PLATE
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41831
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.750
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9549
_reflns_number_gt                4242
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0907P)²] 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         9549
_refine_ls_number_parameters     595
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.2009
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
O1A O -0.2143(2) 1.3033(5) 0.49099(8) 0.1063(12) Uani 1 1 d . . . . .
O2A O -0.23107(16) 1.3001(3) 0.54669(6) 0.0649(7) Uani 1 1 d . . . . .
O3A O -0.56749(18) 1.2104(5) 0.59560(9) 0.1089(11) Uani 1 1 d . . . . .
O4A O -0.45509(14) 1.1178(3) 0.56254(6) 0.0660(7) Uani 1 1 d . . . . .
N1A N 0.21376(17) 0.9278(3) 0.64345(7) 0.0450(6) Uani 1 1 d . . . . .
N2A N 0.2253(2) 0.8023(4) 0.59093(9) 0.0564(8) Uani 1 1 d . . . . .
N3A N 0.07800(15) 0.9022(3) 0.60651(6) 0.0424(6) Uani 1 1 d . . . . .
N4A N 0.00199(18) 1.1081(3) 0.68306(7) 0.0525(7) Uani 1 1 d . . . . .
N5A N -0.06084(15) 1.0223(3) 0.63218(6) 0.0415(6) Uani 1 1 d . . . . .
H1AN H 0.287(2) 0.907(4) 0.6487(8) 0.074(10) Uiso 1 1 d . . . . .
H2AN H 0.295(3) 0.773(5) 0.5965(10) 0.105(14) Uiso 1 1 d . . . . .
H3AN H 0.205(2) 0.760(4) 0.5729(8) 0.048(11) Uiso 1 1 d . . . . .
C1A C 0.17099(19) 0.8786(4) 0.61354(8) 0.0427(8) Uani 1 1 d . . . . .
C2A C 0.1662(2) 1.0037(4) 0.66870(8) 0.0476(8) Uani 1 1 d . . . . .
H2A H 0.196951 1.034987 0.689104 0.057 Uiso 1 1 calc R U . . .
C3A C 0.07193(19) 1.0329(4) 0.66330(8) 0.0426(7) Uani 1 1 d . . . . .
C4A C 0.03290(18) 0.9803(4) 0.63150(8) 0.0386(7) Uani 1 1 d . . . . .
C5A C -0.0737(2) 1.0977(4) 0.66372(9) 0.0516(8) Uani 1 1 d . . . . .
H5A H -0.132811 1.138137 0.670533 0.062 Uiso 1 1 calc R U . . .
C6A C -0.13046(18) 0.9926(4) 0.60440(8) 0.0478(8) Uani 1 1 d . . . . .
H6A1 H -0.146598 0.867565 0.603454 0.057 Uiso 1 1 calc R U . . .
H6A2 H -0.101947 1.024121 0.583045 0.057 Uiso 1 1 calc R U . . .
C7A C -0.22022(19) 1.0989(4) 0.60844(8) 0.0467(8) Uani 1 1 d . . . . .
H7A1 H -0.204149 1.224031 0.609156 0.056 Uiso 1 1 calc R U . . .
H7A2 H -0.248390 1.068259 0.629892 0.056 Uiso 1 1 calc R U . . .
C8A C -0.29347(19) 1.0666(4) 0.57955(8) 0.0457(8) Uani 1 1 d . . . . .
H8A H -0.307835 0.939370 0.579109 0.055 Uiso 1 1 calc R U . . .
C9A C -0.2601(2) 1.1171(4) 0.54508(8) 0.0530(9) Uani 1 1 d . . . . .
H9A1 H -0.206798 1.042918 0.538837 0.064 Uiso 1 1 calc R U . . .
H9A2 H -0.311249 1.101863 0.528199 0.064 Uiso 1 1 calc R U . . .
C10A C -0.2089(3) 1.3770(6) 0.51752(13) 0.0785(13) Uani 1 1 d . . . . .
C11A C -0.1745(4) 1.5618(6) 0.52363(13) 0.1209(18) Uani 1 1 d . . . . .
H11A H -0.107499 1.559974 0.529391 0.181 Uiso 1 1 calc R U . . .
H11B H -0.208659 1.613206 0.542017 0.181 Uiso 1 1 calc R U . . .
H11C H -0.185375 1.631215 0.503430 0.181 Uiso 1 1 calc R U . . .
C12A C -0.3837(2) 1.1628(5) 0.58807(8) 0.0546(9) Uani 1 1 d . . . . .
H12A H -0.404551 1.127252 0.610364 0.066 Uiso 1 1 calc R U . . .
H12B H -0.372811 1.289838 0.588274 0.066 Uiso 1 1 calc R U . . .
C13A C -0.5446(2) 1.1481(5) 0.56946(11) 0.0683(11) Uani 1 1 d . . . . .
C14A C -0.6111(3) 1.0929(6) 0.54155(11) 0.0960(15) Uani 1 1 d . . . . .
H14A H -0.581580 1.111612 0.520112 0.144 Uiso 1 1 calc R U . . .
H14B H -0.668550 1.161845 0.542381 0.144 Uiso 1 1 calc R U . . .
H14C H -0.626177 0.969521 0.544029 0.144 Uiso 1 1 calc R U . . .
O5A O 0.41820(15) 0.7568(4) 0.61406(7) 0.0762(8) Uani 1 1 d . . . . .
O6A O 0.39672(14) 0.9013(3) 0.66160(5) 0.0563(6) Uani 1 1 d . . . . .
O7A O 0.74265(16) 0.7361(4) 0.67260(7) 0.0822(9) Uani 1 1 d . . . . .
O8A O 0.75742(15) 0.5758(3) 0.62654(6) 0.0654(7) Uani 1 1 d D . . . .
H8AO H 0.8276(14) 0.570(5) 0.6317(10) 0.113(15) Uiso 1 1 d D . . . .
C15A C 0.4478(2) 0.8215(4) 0.64106(9) 0.0470(8) Uani 1 1 d . . . . .
C16A C 0.54994(19) 0.7978(4) 0.65172(8) 0.0470(8) Uani 1 1 d . . . . .
H16A H 0.572692 0.859676 0.670730 0.056 Uiso 1 1 calc R U . . .
C17A C 0.60884(19) 0.6962(4) 0.63613(8) 0.0468(8) Uani 1 1 d . . . . .
H17A H 0.586669 0.635308 0.616919 0.056 Uiso 1 1 calc R U . . .
C18A C 0.7093(2) 0.6720(4) 0.64729(9) 0.0449(8) Uani 1 1 d . . . . .
O1B O 1.29014(15) 0.1139(3) 0.73729(6) 0.0649(7) Uani 1 1 d . . . . .
O2B O 1.44510(13) 0.1786(3) 0.74286(5) 0.0448(5) Uani 1 1 d . . . . .
O3B O 1.72582(18) 0.2342(5) 0.69049(8) 0.1040(11) Uani 1 1 d . . . . .
O4B O 1.62069(13) 0.3816(3) 0.71914(5) 0.0537(6) Uani 1 1 d . . . . .
N1B N 0.94303(15) 0.5379(3) 0.63919(6) 0.0404(6) Uani 1 1 d . . . . .
N2B N 0.9353(2) 0.6577(4) 0.69249(8) 0.0539(8) Uani 1 1 d . . . . .
N3B N 1.08255(15) 0.5642(3) 0.67604(6) 0.0383(6) Uani 1 1 d . . . . .
N4B N 1.15925(16) 0.3564(3) 0.60065(6) 0.0459(6) Uani 1 1 d . . . . .
N5B N 1.22193(14) 0.4439(3) 0.65086(6) 0.0384(6) Uani 1 1 d . . . . .
H2BN H 0.967(3) 0.680(5) 0.7130(11) 0.107(16) Uiso 1 1 d . . . . .
H3BN H 0.871(3) 0.679(4) 0.6862(9) 0.077(11) Uiso 1 1 d . . . . .
C1B C 0.98918(19) 0.5845(4) 0.66859(7) 0.0382(7) Uani 1 1 d . . . . .
C2B C 0.99258(19) 0.4621(4) 0.61481(8) 0.0417(7) Uani 1 1 d . . . . .
H2B H 0.962499 0.429524 0.594370 0.050 Uiso 1 1 calc R U . . .
C3B C 1.08837(18) 0.4323(4) 0.62007(7) 0.0391(7) Uani 1 1 d . . . . .
C4B C 1.12749(18) 0.4868(4) 0.65122(7) 0.0356(7) Uani 1 1 d . . . . .
C5B C 1.2364(2) 0.3678(4) 0.61989(8) 0.0452(8) Uani 1 1 d . . . . .
H5B H 1.295717 0.327916 0.613158 0.054 Uiso 1 1 calc R U . . .
C6B C 1.29171(18) 0.4799(4) 0.67835(8) 0.0458(8) Uani 1 1 d . . . . .
H6B1 H 1.263922 0.449755 0.699904 0.055 Uiso 1 1 calc R U . . .
H6B2 H 1.306174 0.605659 0.678692 0.055 Uiso 1 1 calc R U . . .
C7B C 1.38297(18) 0.3773(4) 0.67473(7) 0.0386(7) Uani 1 1 d . . . . .
H7B1 H 1.409625 0.403871 0.652824 0.046 Uiso 1 1 calc R U . . .
H7B2 H 1.368979 0.251362 0.675322 0.046 Uiso 1 1 calc R U . . .
C8B C 1.45634(17) 0.4210(4) 0.70266(7) 0.0370(7) Uani 1 1 d . . . . .
H8B H 1.464843 0.549966 0.702870 0.044 Uiso 1 1 calc R U . . .
C9B C 1.4283(2) 0.3658(4) 0.73787(7) 0.0426(7) Uani 1 1 d . . . . .
H9B1 H 1.465162 0.432825 0.754703 0.051 Uiso 1 1 calc R U . . .
H9B2 H 1.361235 0.391685 0.740869 0.051 Uiso 1 1 calc R U . . .
C10B C 1.3712(2) 0.0659(4) 0.74178(8) 0.0480(8) Uani 1 1 d . . . . .
C11B C 1.4034(2) -0.1198(4) 0.74610(8) 0.0596(9) Uani 1 1 d . . . . .
H11D H 1.349136 -0.197429 0.745036 0.089 Uiso 1 1 calc R U . . .
H11E H 1.436022 -0.132588 0.767767 0.089 Uiso 1 1 calc R U . . .
H11F H 1.446044 -0.149710 0.728314 0.089 Uiso 1 1 calc R U . . .
C12B C 1.55039(18) 0.3392(4) 0.69333(8) 0.0434(7) Uani 1 1 d . . . . .
H12C H 1.543645 0.211491 0.691427 0.052 Uiso 1 1 calc R U . . .
H12D H 1.569977 0.384909 0.671569 0.052 Uiso 1 1 calc R U . . .
C13B C 1.7078(2) 0.3187(5) 0.71461(10) 0.0581(9) Uani 1 1 d . . . . .
C14B C 1.7764(2) 0.3678(6) 0.74235(10) 0.0813(12) Uani 1 1 d . . . . .
H14D H 1.826200 0.280460 0.744011 0.122 Uiso 1 1 calc R U . . .
H14E H 1.743839 0.373222 0.763463 0.122 Uiso 1 1 calc R U . . .
H14F H 1.803733 0.481544 0.737579 0.122 Uiso 1 1 calc R U . . .
O5B O 0.6059(3) 0.6614(6) 0.55554(9) 0.1331(15) Uani 1 1 d . . . . .
O6B O 0.4535(3) 0.6137(5) 0.55565(10) 0.1117(12) Uani 1 1 d . . . . .
H6BO H 0.448(4) 0.678(7) 0.5744(14) 0.14(2) Uiso 1 1 d . . . . .
C15B C 0.5357(4) 0.6087(6) 0.54262(12) 0.0851(13) Uani 1 1 d . . . . .
C16B C 0.5369(3) 0.5198(6) 0.50713(12) 0.0891(14) Uani 1 1 d . . . . .
H16B H 0.594646 0.497109 0.496913 0.107 Uiso 1 1 calc R U . . .
O7B O 0.98919(16) 0.2356(3) 0.54545(6) 0.0710(7) Uani 1 1 d . . . . .
O8B O 1.14149(15) 0.1574(3) 0.54595(6) 0.0543(6) Uani 1 1 d . . . . .
H8BO H 1.146(3) 0.235(5) 0.5611(10) 0.093(15) Uiso 1 1 d . . . . .
C17B C 1.0392(2) 0.0069(4) 0.50932(7) 0.0514(8) Uani 1 1 d . . . . .
H17B H 1.088167 -0.073975 0.506004 0.062 Uiso 1 1 calc R U . . .
C18B C 1.0529(2) 0.1451(4) 0.53531(8) 0.0482(8) Uani 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
O1A C10A 1.183(5) . ?
O2A C10A 1.330(5) . ?
O2A C9A 1.440(4) . ?
O3A C13A 1.183(4) . ?
O4A C13A 1.311(4) . ?
O4A C12A 1.437(4) . ?
N1A C2A 1.340(4) . ?
N1A C1A 1.356(4) . ?
N1A H1AN 1.06(3) . ?
N2A C1A 1.319(4) . ?
N2A H2AN 1.02(4) . ?
N2A H3AN 0.82(3) . ?
N3A C4A 1.322(3) . ?
N3A C1A 1.336(3) . ?
N4A C5A 1.289(4) . ?
N4A C3A 1.389(4) . ?
N5A C4A 1.352(3) . ?
N5A C5A 1.381(4) . ?
N5A C6A 1.461(3) . ?
C2A C3A 1.350(4) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.408(4) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.504(4) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C8A 1.529(4) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C9A 1.497(4) . ?
C8A C12A 1.504(4) . ?
C8A H8A 0.9800 . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.492(6) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C14A 1.479(5) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
O5A C15A 1.230(4) . ?
O6A C15A 1.249(3) . ?
O7A C18A 1.190(4) . ?
O8A C18A 1.295(4) . ?
O8A H8AO 0.999(19) . ?
C15A C16A 1.490(4) . ?
C16A C17A 1.294(4) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.474(4) . ?
C17A H17A 0.9300 . ?
O1B C10B 1.200(3) . ?
O2B C10B 1.340(4) . ?
O2B C9B 1.444(3) . ?
O3B C13B 1.177(4) . ?
O4B C13B 1.327(4) . ?
O4B C12B 1.430(3) . ?
N1B C2B 1.329(3) . ?
N1B C1B 1.355(3) . ?
N2B C1B 1.342(4) . ?
N2B H2BN 0.93(4) . ?
N2B H3BN 0.94(4) . ?
N3B C4B 1.314(3) . ?
N3B C1B 1.341(3) . ?
N4B C5B 1.304(3) . ?
N4B C3B 1.393(3) . ?
N5B C4B 1.362(3) . ?
N5B C5B 1.367(4) . ?
N5B C6B 1.462(3) . ?
C2B C3B 1.371(4) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.390(4) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.505(4) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7B C8B 1.519(4) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.509(4) . ?
C8B C12B 1.510(4) . ?
C8B H8B 0.9800 . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.479(4) . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.480(5) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
O5B C15B 1.164(5) . ?
O6B C15B 1.276(6) . ?
O6B H6BO 0.89(5) . ?
C15B C16B 1.549(6) . ?
C16B C16B 1.199(7) 3_666 ?
C16B H16B 0.9300 . ?
O7B C18B 1.201(3) . ?
O8B C18B 1.301(4) . ?
O8B H8BO 0.84(4) . ?
C17B C17B 1.307(5) 3_756 ?
C17B C18B 1.469(4) . ?
C17B H17B 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
C10A O2A C9A 116.9(3) . . ?
C13A O4A C12A 117.7(3) . . ?
C2A N1A C1A 122.9(3) . . ?
C2A N1A H1AN 114.9(17) . . ?
C1A N1A H1AN 122.2(17) . . ?
C1A N2A H2AN 121(2) . . ?
C1A N2A H3AN 124(2) . . ?
H2AN N2A H3AN 114(3) . . ?
C4A N3A C1A 112.9(3) . . ?
C5A N4A C3A 103.1(3) . . ?
C4A N5A C5A 105.4(2) . . ?
C4A N5A C6A 125.2(2) . . ?
C5A N5A C6A 129.3(2) . . ?
N2A C1A N3A 119.8(3) . . ?
N2A C1A N1A 117.0(3) . . ?
N3A C1A N1A 123.2(3) . . ?
N1A C2A C3A 117.3(3) . . ?
N1A C2A H2A 121.4 . . ?
C3A C2A H2A 121.4 . . ?
C2A C3A N4A 133.0(3) . . ?
C2A C3A C4A 116.5(3) . . ?
N4A C3A C4A 110.5(2) . . ?
N3A C4A N5A 127.2(3) . . ?
N3A C4A C3A 127.2(2) . . ?
N5A C4A C3A 105.6(3) . . ?
N4A C5A N5A 115.4(3) . . ?
N4A C5A H5A 122.3 . . ?
N5A C5A H5A 122.3 . . ?
N5A C6A C7A 112.4(2) . . ?
N5A C6A H6A1 109.1 . . ?
C7A C6A H6A1 109.1 . . ?
N5A C6A H6A2 109.1 . . ?
C7A C6A H6A2 109.1 . . ?
H6A1 C6A H6A2 107.9 . . ?
C6A C7A C8A 112.4(3) . . ?
C6A C7A H7A1 109.1 . . ?
C8A C7A H7A1 109.1 . . ?
C6A C7A H7A2 109.1 . . ?
C8A C7A H7A2 109.1 . . ?
H7A1 C7A H7A2 107.8 . . ?
C9A C8A C12A 111.5(3) . . ?
C9A C8A C7A 114.3(2) . . ?
C12A C8A C7A 107.9(3) . . ?
C9A C8A H8A 107.6 . . ?
C12A C8A H8A 107.6 . . ?
C7A C8A H8A 107.6 . . ?
O2A C9A C8A 107.4(3) . . ?
O2A C9A H9A1 110.2 . . ?
C8A C9A H9A1 110.2 . . ?
O2A C9A H9A2 110.2 . . ?
C8A C9A H9A2 110.2 . . ?
H9A1 C9A H9A2 108.5 . . ?
O1A C10A O2A 123.1(5) . . ?
O1A C10A C11A 126.4(4) . . ?
O2A C10A C11A 110.5(5) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O4A C12A C8A 107.6(3) . . ?
O4A C12A H12A 110.2 . . ?
C8A C12A H12A 110.2 . . ?
O4A C12A H12B 110.2 . . ?
C8A C12A H12B 110.2 . . ?
H12A C12A H12B 108.5 . . ?
O3A C13A O4A 122.3(4) . . ?
O3A C13A C14A 125.2(3) . . ?
O4A C13A C14A 112.5(4) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C18A O8A H8AO 115(2) . . ?
O5A C15A O6A 124.3(3) . . ?
O5A C15A C16A 119.5(3) . . ?
O6A C15A C16A 116.1(3) . . ?
C17A C16A C15A 124.0(3) . . ?
C17A C16A H16A 118.0 . . ?
C15A C16A H16A 118.0 . . ?
C16A C17A C18A 123.3(3) . . ?
C16A C17A H17A 118.3 . . ?
C18A C17A H17A 118.3 . . ?
O7A C18A O8A 123.8(3) . . ?
O7A C18A C17A 123.2(3) . . ?
O8A C18A C17A 113.0(3) . . ?
C10B O2B C9B 119.5(2) . . ?
C13B O4B C12B 116.2(3) . . ?
C2B N1B C1B 118.7(2) . . ?
C1B N2B H2BN 115(3) . . ?
C1B N2B H3BN 116(2) . . ?
H2BN N2B H3BN 129(3) . . ?
C4B N3B C1B 111.9(2) . . ?
C5B N4B C3B 104.3(2) . . ?
C4B N5B C5B 106.1(2) . . ?
C4B N5B C6B 125.3(2) . . ?
C5B N5B C6B 128.6(2) . . ?
N3B C1B N2B 117.3(3) . . ?
N3B C1B N1B 126.6(3) . . ?
N2B C1B N1B 116.1(3) . . ?
N1B C2B C3B 119.4(3) . . ?
N1B C2B H2B 120.3 . . ?
C3B C2B H2B 120.3 . . ?
C2B C3B C4B 116.4(3) . . ?
C2B C3B N4B 134.0(3) . . ?
C4B C3B N4B 109.6(2) . . ?
N3B C4B N5B 126.8(3) . . ?
N3B C4B C3B 127.0(2) . . ?
N5B C4B C3B 106.2(2) . . ?
N4B C5B N5B 113.8(2) . . ?
N4B C5B H5B 123.1 . . ?
N5B C5B H5B 123.1 . . ?
N5B C6B C7B 112.7(2) . . ?
N5B C6B H6B1 109.0 . . ?
C7B C6B H6B1 109.0 . . ?
N5B C6B H6B2 109.0 . . ?
C7B C6B H6B2 109.0 . . ?
H6B1 C6B H6B2 107.8 . . ?
C6B C7B C8B 112.3(2) . . ?
C6B C7B H7B1 109.1 . . ?
C8B C7B H7B1 109.1 . . ?
C6B C7B H7B2 109.1 . . ?
C8B C7B H7B2 109.1 . . ?
H7B1 C7B H7B2 107.9 . . ?
C9B C8B C12B 111.3(2) . . ?
C9B C8B C7B 114.5(2) . . ?
C12B C8B C7B 108.2(2) . . ?
C9B C8B H8B 107.5 . . ?
C12B C8B H8B 107.5 . . ?
C7B C8B H8B 107.5 . . ?
O2B C9B C8B 110.4(2) . . ?
O2B C9B H9B1 109.6 . . ?
C8B C9B H9B1 109.6 . . ?
O2B C9B H9B2 109.6 . . ?
C8B C9B H9B2 109.6 . . ?
H9B1 C9B H9B2 108.1 . . ?
O1B C10B O2B 122.7(3) . . ?
O1B C10B C11B 125.9(3) . . ?
O2B C10B C11B 111.3(3) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O4B C12B C8B 108.9(2) . . ?
O4B C12B H12C 109.9 . . ?
C8B C12B H12C 109.9 . . ?
O4B C12B H12D 109.9 . . ?
C8B C12B H12D 109.9 . . ?
H12C C12B H12D 108.3 . . ?
O3B C13B O4B 121.4(3) . . ?
O3B C13B C14B 125.5(3) . . ?
O4B C13B C14B 113.1(3) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C15B O6B H6BO 117(4) . . ?
O5B C15B O6B 125.2(5) . . ?
O5B C15B C16B 120.7(5) . . ?
O6B C15B C16B 114.1(5) . . ?
C16B C16B C15B 119.9(6) 3_666 . ?
C16B C16B H16B 120.1 3_666 . ?
C15B C16B H16B 120.1 . . ?
C18B O8B H8BO 109(3) . . ?
C17B C17B C18B 122.5(4) 3_756 . ?
C17B C17B H17B 118.7 3_756 . ?
C18B C17B H17B 118.7 . . ?
O7B C18B O8B 124.3(3) . . ?
O7B C18B C17B 123.4(3) . . ?
O8B C18B C17B 112.3(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
C4A N3A C1A N2A -179.9(3) . . . . ?
C4A N3A C1A N1A 0.9(4) . . . . ?
C2A N1A C1A N2A -178.9(3) . . . . ?
C2A N1A C1A N3A 0.3(5) . . . . ?
C1A N1A C2A C3A -0.8(4) . . . . ?
N1A C2A C3A N4A -179.4(3) . . . . ?
N1A C2A C3A C4A 0.0(4) . . . . ?
C5A N4A C3A C2A -180.0(3) . . . . ?
C5A N4A C3A C4A 0.6(3) . . . . ?
C1A N3A C4A N5A 180.0(3) . . . . ?
C1A N3A C4A C3A -1.8(4) . . . . ?
C5A N5A C4A N3A 178.8(3) . . . . ?
C6A N5A C4A N3A -1.8(5) . . . . ?
C5A N5A C4A C3A 0.3(3) . . . . ?
C6A N5A C4A C3A 179.7(3) . . . . ?
C2A C3A C4A N3A 1.4(4) . . . . ?
N4A C3A C4A N3A -179.1(3) . . . . ?
C2A C3A C4A N5A 179.9(3) . . . . ?
N4A C3A C4A N5A -0.5(3) . . . . ?
C3A N4A C5A N5A -0.4(4) . . . . ?
C4A N5A C5A N4A 0.1(4) . . . . ?
C6A N5A C5A N4A -179.3(3) . . . . ?
C4A N5A C6A C7A -163.2(3) . . . . ?
C5A N5A C6A C7A 16.1(4) . . . . ?
N5A C6A C7A C8A -179.4(2) . . . . ?
C6A C7A C8A C9A -61.5(4) . . . . ?
C6A C7A C8A C12A 173.8(3) . . . . ?
C10A O2A C9A C8A -172.7(3) . . . . ?
C12A C8A C9A O2A 67.2(3) . . . . ?
C7A C8A C9A O2A -55.5(3) . . . . ?
C9A O2A C10A O1A 1.9(5) . . . . ?
C9A O2A C10A C11A -176.4(3) . . . . ?
C13A O4A C12A C8A 162.5(3) . . . . ?
C9A C8A C12A O4A 59.2(3) . . . . ?
C7A C8A C12A O4A -174.5(2) . . . . ?
C12A O4A C13A O3A 0.1(6) . . . . ?
C12A O4A C13A C14A -178.8(3) . . . . ?
O5A C15A C16A C17A -7.8(5) . . . . ?
O6A C15A C16A C17A 169.1(3) . . . . ?
C15A C16A C17A C18A -179.1(3) . . . . ?
C16A C17A C18A O7A 4.4(5) . . . . ?
C16A C17A C18A O8A -174.9(3) . . . . ?
C4B N3B C1B N2B 178.2(3) . . . . ?
C4B N3B C1B N1B -1.7(4) . . . . ?
C2B N1B C1B N3B 0.9(4) . . . . ?
C2B N1B C1B N2B -178.9(3) . . . . ?
C1B N1B C2B C3B 0.3(4) . . . . ?
N1B C2B C3B C4B -0.6(4) . . . . ?
N1B C2B C3B N4B 179.3(3) . . . . ?
C5B N4B C3B C2B 179.8(3) . . . . ?
C5B N4B C3B C4B -0.4(3) . . . . ?
C1B N3B C4B N5B -178.8(3) . . . . ?
C1B N3B C4B C3B 1.3(4) . . . . ?
C5B N5B C4B N3B -179.4(3) . . . . ?
C6B N5B C4B N3B -1.1(4) . . . . ?
C5B N5B C4B C3B 0.5(3) . . . . ?
C6B N5B C4B C3B 178.9(3) . . . . ?
C2B C3B C4B N3B -0.3(4) . . . . ?
N4B C3B C4B N3B 179.8(3) . . . . ?
C2B C3B C4B N5B 179.8(2) . . . . ?
N4B C3B C4B N5B -0.1(3) . . . . ?
C3B N4B C5B N5B 0.7(3) . . . . ?
C4B N5B C5B N4B -0.8(3) . . . . ?
C6B N5B C5B N4B -179.1(3) . . . . ?
C4B N5B C6B C7B 165.1(3) . . . . ?
C5B N5B C6B C7B -16.9(4) . . . . ?
N5B C6B C7B C8B 177.8(2) . . . . ?
C6B C7B C8B C9B 65.6(3) . . . . ?
C6B C7B C8B C12B -169.6(2) . . . . ?
C10B O2B C9B C8B -103.9(3) . . . . ?
C12B C8B C9B O2B -43.5(3) . . . . ?
C7B C8B C9B O2B 79.6(3) . . . . ?
C9B O2B C10B O1B -1.1(4) . . . . ?
C9B O2B C10B C11B 177.8(2) . . . . ?
C13B O4B C12B C8B 180.0(3) . . . . ?
C9B C8B C12B O4B -54.2(3) . . . . ?
C7B C8B C12B O4B 179.1(2) . . . . ?
C12B O4B C13B O3B 0.7(5) . . . . ?
C12B O4B C13B C14B -179.9(3) . . . . ?
O5B C15B C16B C16B -173.5(6) . . . 3_666 ?
O6B C15B C16B C16B 7.9(8) . . . 3_666 ?
C17B C17B C18B O7B 13.1(6) 3_756 . . . ?
C17B C17B C18B O8B -167.0(4) 3_756 . . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_KB646_0m
_database_code_depnum_ccdc_archive 'CCDC 2244824'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Famciclovir-fumaric acid (2:2) Form I'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H19 N5 O4, C4 H4 O4'
_chemical_formula_sum            'C18 H23 N5 O8'
_chemical_formula_weight         437.41

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                   11.439(3)
_cell_length_b                   13.954(3)
_cell_length_c                   15.137(3)
_cell_angle_alpha                67.808(5)
_cell_angle_beta                 86.239(4)
_cell_angle_gamma                68.249(5)
_cell_volume                     2070.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.204
_cell_measurement_theta_max      26.245

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51311
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8118
_reflns_number_gt                5206
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0762P)²+0.9258P] 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         8118
_refine_ls_number_parameters     762
_refine_ls_number_restraints     610
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1669
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.024
_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
O1A O 1.0155(2) 0.0859(2) 1.37039(18) 0.0981(7) Uani 1 1 d . . . . .
O2A O 0.83585(17) 0.05598(16) 1.39374(13) 0.0673(5) Uani 1 1 d . . . . .
O3A O 0.6528(2) -0.05375(19) 1.66108(13) 0.0865(6) Uani 1 1 d . . . . .
O4A O 0.65521(17) 0.11162(14) 1.56464(10) 0.0599(5) Uani 1 1 d . . . . .
O5A O 0.6574(2) 0.47619(19) 0.64202(13) 0.0838(6) Uani 1 1 d . . . . .
O6A O 0.5875(2) 0.34079(16) 0.67612(12) 0.0732(6) Uani 1 1 d . . . . .
H6OA H 0.579(3) 0.345(3) 0.744(3) 0.110 Uiso 1 1 d . U . . .
O7A O 0.6676(2) 0.42194(17) 0.32559(13) 0.0779(6) Uani 1 1 d . . . . .
O8A O 0.7632(2) 0.5380(2) 0.30799(14) 0.0814(6) Uani 1 1 d . . . . .
H8OA H 0.771(4) 0.540(3) 0.248(3) 0.122 Uiso 1 1 d . U . . .
N1A N 0.55908(18) 0.33221(16) 0.85428(12) 0.0489(5) Uani 1 1 d . . . . .
N2A N 0.6578(2) 0.44757(18) 0.85695(13) 0.0621(6) Uani 1 1 d . . . . .
H2A1 H 0.687714 0.476912 0.886112 0.074 Uiso 1 1 calc R U . . .
H2A2 H 0.661897 0.465348 0.796217 0.074 Uiso 1 1 calc R U . . .
N3A N 0.60081(16) 0.34915(14) 1.00078(11) 0.0415(4) Uani 1 1 d . . . . .
N4A N 0.4400(2) 0.16127(17) 1.06156(13) 0.0536(5) Uani 1 1 d . . . . .
N5A N 0.52704(17) 0.23339(15) 1.13647(11) 0.0429(4) Uani 1 1 d . . . . .
C1A C 0.6049(2) 0.37415(18) 0.90614(14) 0.0444(5) Uani 1 1 d . . . . .
C2A C 0.5016(2) 0.26239(19) 0.89877(15) 0.0487(5) Uani 1 1 d . . . . .
H2A H 0.469052 0.233446 0.864514 0.058 Uiso 1 1 calc R U . . .
C3A C 0.4899(2) 0.23272(18) 0.99549(14) 0.0434(5) Uani 1 1 d . . . . .
C4A C 0.54356(19) 0.27803(17) 1.04154(13) 0.0386(5) Uani 1 1 d . . . . .
C5A C 0.4644(2) 0.1646(2) 1.14327(16) 0.0526(6) Uani 1 1 d . . . . .
H5A H 0.441257 0.123672 1.201023 0.063 Uiso 1 1 calc R U . . .
C6A C 0.5738(2) 0.25257(19) 1.21387(14) 0.0486(6) Uani 1 1 d . . . . .
H6AA H 0.520220 0.325643 1.212743 0.058 Uiso 1 1 calc R U . . .
H6AB H 0.658552 0.252071 1.202994 0.058 Uiso 1 1 calc R U . . .
C7A C 0.5761(2) 0.1658(2) 1.31057(14) 0.0486(5) Uani 1 1 d . . . . .
H7AA H 0.626786 0.092644 1.310465 0.058 Uiso 1 1 calc R U . . .
H7AB H 0.490796 0.168421 1.322094 0.058 Uiso 1 1 calc R U . . .
C8A C 0.6295(2) 0.1810(2) 1.39261(14) 0.0474(5) Uani 1 1 d . . . . .
H8A H 0.579713 0.255872 1.391157 0.057 Uiso 1 1 calc R U . . .
C9A C 0.7669(2) 0.1682(2) 1.38530(16) 0.0554(6) Uani 1 1 d . . . . .
H9AA H 0.777472 0.220355 1.324246 0.066 Uiso 1 1 calc R U . . .
H9AB H 0.796127 0.182225 1.436231 0.066 Uiso 1 1 calc R U . . .
C10A C 0.9593(3) 0.0245(3) 1.3846(2) 0.0738(8) Uani 1 1 d . . . . .
C11A C 1.0139(3) -0.0939(3) 1.3940(3) 0.1031(11) Uani 1 1 d . . . . .
H11A H 0.974696 -0.102121 1.344568 0.155 Uiso 1 1 calc R U . . .
H11B H 0.999122 -0.140536 1.455543 0.155 Uiso 1 1 calc R U . . .
H11C H 1.103163 -0.115645 1.388132 0.155 Uiso 1 1 calc R U . . .
C12A C 0.6121(3) 0.0963(2) 1.48486(15) 0.0568(6) Uani 1 1 d . . . . .
H12A H 0.523710 0.105962 1.488085 0.068 Uiso 1 1 calc R U . . .
H12B H 0.660301 0.021383 1.487546 0.068 Uiso 1 1 calc R U . . .
C13A C 0.6719(3) 0.0286(2) 1.65015(17) 0.0621(7) Uani 1 1 d . . . . .
C14A C 0.7172(3) 0.0498(3) 1.72806(19) 0.0885(10) Uani 1 1 d . . . . .
H14A H 0.804354 0.002281 1.747532 0.133 Uiso 1 1 calc R U . . .
H14B H 0.667791 0.034326 1.781634 0.133 Uiso 1 1 calc R U . . .
H14C H 0.708698 0.126441 1.705382 0.133 Uiso 1 1 calc R U . . .
C15A C 0.6321(2) 0.4116(2) 0.61984(17) 0.0589(6) Uani 1 1 d . . . . .
C16A C 0.6479(3) 0.4076(2) 0.52169(18) 0.0631(7) Uani 1 1 d . . . . .
H16A H 0.626811 0.355751 0.508687 0.076 Uiso 1 1 calc R U . . .
C17A C 0.6898(2) 0.4735(2) 0.45527(17) 0.0631(7) Uani 1 1 d . . . . .
H17A H 0.711356 0.524377 0.469598 0.076 Uiso 1 1 calc R U . . .
C18A C 0.7059(2) 0.4737(2) 0.35679(16) 0.0560(6) Uani 1 1 d . . . . .
N1B N 0.80797(18) 0.55722(16) 0.13145(12) 0.0487(5) Uani 1 1 d . . . . .
N2B N 0.7037(2) 0.45405(17) 0.11232(14) 0.0596(6) Uani 1 1 d . . . . .
H2B1 H 0.673936 0.429772 0.078129 0.071 Uiso 1 1 calc R U . . .
H2B2 H 0.693548 0.434452 0.172505 0.071 Uiso 1 1 calc R U . . .
N3B N 0.77967(17) 0.55098(16) -0.02217(12) 0.0471(5) Uani 1 1 d . . . . .
N4B N 0.9525(2) 0.72673(18) -0.05628(14) 0.0589(5) Uani 1 1 d . . . . .
N5B N 0.8730(2) 0.66328(19) -0.14410(13) 0.0594(6) Uani 1 1 d . . . . .
C1B C 0.7656(2) 0.52212(18) 0.07200(15) 0.0435(5) Uani 1 1 d . . . . .
C2B C 0.8709(2) 0.6252(2) 0.09636(16) 0.0517(6) Uani 1 1 d . . . . .
H2B H 0.899317 0.650554 0.136078 0.062 Uiso 1 1 calc R U . . .
C3B C 0.8936(2) 0.65750(19) 0.00172(16) 0.0472(5) Uani 1 1 d . . . . .
C4B C 0.8439(2) 0.61821(19) -0.05301(15) 0.0447(5) Uani 1 1 d . . . . .
C5B C 0.9375(3) 0.7279(2) -0.14122(18) 0.0637(7) Uani 1 1 d . . . . .
H5B H 0.967717 0.768699 -0.194997 0.076 Uiso 1 1 calc R U . . .
C6B C 0.8482(8) 0.6278(6) -0.2219(5) 0.0538(15) Uani 0.555(6) 1 d . U P A 1
H6BA H 0.757994 0.648678 -0.233096 0.065 Uiso 0.555(6) 1 calc R U P A 1
H6BB H 0.888143 0.547350 -0.201276 0.065 Uiso 0.555(6) 1 calc R U P A 1
C7B C 0.9008(7) 0.6843(5) -0.3158(4) 0.0554(13) Uani 0.555(6) 1 d . U P A 1
H7BA H 0.992399 0.656472 -0.311851 0.066 Uiso 0.555(6) 1 calc R U P A 1
H7BB H 0.865992 0.765083 -0.338657 0.066 Uiso 0.555(6) 1 calc R U P A 1
C8B C 0.8391(7) 0.6344(7) -0.3783(5) 0.0714(16) Uani 0.555(6) 1 d . U P A 1
H8B H 0.760319 0.627049 -0.353327 0.086 Uiso 0.555(6) 1 calc R U P A 1
C9B C 0.9255(16) 0.5286(9) -0.3924(12) 0.072(2) Uani 0.555(6) 1 d . U P A 1
H9BA H 0.891685 0.522565 -0.446397 0.086 Uiso 0.555(6) 1 calc R U P A 1
H9BB H 1.009045 0.530423 -0.404992 0.086 Uiso 0.555(6) 1 calc R U P A 1
C10B C 0.953(2) 0.3379(12) -0.3130(10) 0.074(3) Uani 0.555(6) 1 d D U P A 1
C11B C 0.941(2) 0.2545(16) -0.2201(15) 0.111(6) Uani 0.555(6) 1 d . U P A 1
H11D H 0.952999 0.275458 -0.168913 0.166 Uiso 0.555(6) 1 calc R U P A 1
H11E H 1.003362 0.182333 -0.211266 0.166 Uiso 0.555(6) 1 calc R U P A 1
H11F H 0.858061 0.251856 -0.220138 0.166 Uiso 0.555(6) 1 calc R U P A 1
C12B C 0.8115(6) 0.7402(5) -0.4710(4) 0.084(2) Uani 0.555(6) 1 d . . P A 1
H12C H 0.765348 0.806720 -0.457934 0.101 Uiso 0.555(6) 1 calc R U P A 1
H12D H 0.889577 0.745103 -0.497339 0.101 Uiso 0.555(6) 1 calc R U P A 1
C13B C 0.6976(11) 0.8127(9) -0.6197(7) 0.074(3) Uani 0.555(6) 1 d D . P A 1
C14B C 0.6216(18) 0.7965(15) -0.6854(11) 0.075(3) Uani 0.555(6) 1 d D . P A 1
H14D H 0.582337 0.865800 -0.738501 0.112 Uiso 0.555(6) 1 calc R U P A 1
H14E H 0.557682 0.771827 -0.651363 0.112 Uiso 0.555(6) 1 calc R U P A 1
H14F H 0.675881 0.741366 -0.708585 0.112 Uiso 0.555(6) 1 calc R U P A 1
O1B O 0.9648(19) 0.3352(15) -0.3915(10) 0.145(6) Uani 0.555(6) 1 d D U P A 1
O2B O 0.9323(13) 0.4354(9) -0.3063(9) 0.074(2) Uani 0.555(6) 1 d . U P A 1
O3B O 0.7278(8) 0.8912(5) -0.6438(7) 0.139(3) Uani 0.555(6) 1 d . U P A 1
O4B O 0.7372(8) 0.7291(6) -0.5361(5) 0.0810(14) Uani 0.555(6) 1 d . U P A 1
C6D C 0.8123(10) 0.6793(9) -0.2328(7) 0.065(2) Uani 0.445(6) 1 d . U P A 2
H6DA H 0.753954 0.640747 -0.217765 0.077 Uiso 0.445(6) 1 calc R U P A 2
H6DB H 0.763854 0.758228 -0.266692 0.077 Uiso 0.445(6) 1 calc R U P A 2
C7D C 0.8992(10) 0.6399(9) -0.2926(6) 0.075(2) Uani 0.445(6) 1 d D U P A 2
H7DA H 0.934455 0.559273 -0.260283 0.090 Uiso 0.445(6) 1 calc R U P A 2
H7DB H 0.967437 0.665084 -0.291654 0.090 Uiso 0.445(6) 1 calc R U P A 2
C8D C 0.8695(9) 0.6638(7) -0.4006(6) 0.0630(17) Uani 0.445(6) 1 d D U P A 2
H8D H 0.902343 0.718308 -0.444664 0.076 Uiso 0.445(6) 1 calc R U P A 2
C9D C 0.936(2) 0.5501(10) -0.4011(16) 0.066(2) Uani 0.445(6) 1 d D U P A 2
H9DA H 0.902180 0.545064 -0.455475 0.079 Uiso 0.445(6) 1 calc R U P A 2
H9DB H 1.025316 0.536559 -0.407741 0.079 Uiso 0.445(6) 1 calc R U P A 2
C10D C 0.955(2) 0.3649(13) -0.3162(12) 0.061(3) Uani 0.445(6) 1 d . U P A 2
C11D C 0.948(3) 0.2760(17) -0.2284(19) 0.084(5) Uani 0.445(6) 1 d . U P A 2
H11G H 0.911678 0.231671 -0.243397 0.126 Uiso 0.445(6) 1 calc R U P A 2
H11H H 0.897349 0.307874 -0.186128 0.126 Uiso 0.445(6) 1 calc R U P A 2
H11I H 1.032038 0.229692 -0.197682 0.126 Uiso 0.445(6) 1 calc R U P A 2
C12D C 0.7331(7) 0.6979(6) -0.4194(4) 0.0674(17) Uani 0.445(6) 1 d . U P A 2
H12E H 0.703968 0.646216 -0.369116 0.081 Uiso 0.445(6) 1 calc R U P A 2
H12F H 0.690560 0.771279 -0.417074 0.081 Uiso 0.445(6) 1 calc R U P A 2
C13D C 0.6855(19) 0.7913(15) -0.5849(10) 0.071(3) Uani 0.445(6) 1 d . U P A 2
C14D C 0.656(3) 0.781(2) -0.6694(18) 0.106(7) Uani 0.445(6) 1 d . U P A 2
H14G H 0.640281 0.849658 -0.723047 0.159 Uiso 0.445(6) 1 calc R U P A 2
H14H H 0.581312 0.762612 -0.662341 0.159 Uiso 0.445(6) 1 calc R U P A 2
H14I H 0.724920 0.722163 -0.679980 0.159 Uiso 0.445(6) 1 calc R U P A 2
O1D O 0.996(2) 0.3355(13) -0.3815(11) 0.110(5) Uani 0.445(6) 1 d . U P A 2
O2D O 0.9222(15) 0.4660(9) -0.3136(12) 0.0584(19) Uani 0.445(6) 1 d . U P A 2
O3D O 0.6905(7) 0.8745(5) -0.5809(5) 0.094(2) Uani 0.445(6) 1 d . U P A 2
O4D O 0.6985(8) 0.7015(6) -0.5101(5) 0.0704(15) Uani 0.445(6) 1 d . U P A 2
C15B C 1.2763(5) 1.0530(5) -0.0334(4) 0.0603(12) Uani 0.694(6) 1 d D U P B 1
C16B C 1.2107(4) 0.9759(4) -0.0302(4) 0.0577(11) Uani 0.694(6) 1 d . U P B 1
H16B H 1.190708 0.934130 0.028634 0.069 Uiso 0.694(6) 1 calc R U P B 1
C17B C 1.1810(4) 0.9660(3) -0.1070(3) 0.0577(11) Uani 0.694(6) 1 d . U P B 1
H17B H 1.200739 1.008954 -0.165376 0.069 Uiso 0.694(6) 1 calc R U P B 1
C18B C 1.1190(6) 0.8919(5) -0.1072(4) 0.0590(15) Uani 0.694(6) 1 d D U P B 1
O5B O 1.2741(5) 1.1312(4) -0.1044(3) 0.0841(13) Uani 0.694(6) 1 d D U P B 1
O6B O 1.3386(9) 1.0233(8) 0.0477(4) 0.0747(17) Uani 0.694(6) 1 d D U P B 1
H6B H 1.368734 1.069572 0.043751 0.112 Uiso 0.694(6) 1 calc R U P B 1
O7B O 1.1061(5) 0.8774(4) -0.1793(3) 0.1013(14) Uani 0.694(6) 1 d D U P B 1
O8B O 1.0733(10) 0.8471(8) -0.0281(5) 0.0762(19) Uani 0.694(6) 1 d D U P B 1
H8B1 H 1.031694 0.814533 -0.037600 0.114 Uiso 0.694(6) 1 calc R U P B 1
C15D C 1.3039(16) 1.0660(12) -0.0650(10) 0.070(2) Uani 0.306(6) 1 d D U P B 2
C16D C 1.2382(9) 1.0077(7) -0.0935(7) 0.0583(19) Uani 0.306(6) 1 d . U P B 2
H16D H 1.231542 1.021486 -0.158444 0.070 Uiso 0.306(6) 1 calc R U P B 2
C17D C 1.1902(10) 0.9411(9) -0.0389(8) 0.0573(19) Uani 0.306(6) 1 d D U P B 2
H17D H 1.198480 0.924174 0.026568 0.069 Uiso 0.306(6) 1 calc R U P B 2
C18D C 1.1245(15) 0.8906(12) -0.0712(9) 0.061(2) Uani 0.306(6) 1 d D U P B 2
O5D O 1.3185(14) 1.1461(12) -0.1216(9) 0.105(3) Uani 0.306(6) 1 d D U P B 2
O6D O 1.313(2) 1.042(2) 0.0269(11) 0.084(3) Uani 0.306(6) 1 d D U P B 2
H6D1 H 1.355436 1.073219 0.038305 0.125 Uiso 0.306(6) 1 calc R U P B 2
O7D O 1.1221(13) 0.8903(11) -0.1479(8) 0.086(3) Uani 0.306(6) 1 d . U P B 2
O8D O 1.085(2) 0.8229(19) -0.0030(12) 0.072(3) Uani 0.306(6) 1 d D U P B 2
H8D1 H 1.054456 0.791444 -0.025463 0.109 Uiso 0.306(6) 1 calc R U P B 2


_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
O1A C10A 1.202(3) . ?
O2A C10A 1.329(3) . ?
O2A C9A 1.427(3) . ?
O3A C13A 1.197(3) . ?
O4A C13A 1.338(3) . ?
O4A C12A 1.449(3) . ?
O5A C15A 1.201(3) . ?
O6A C15A 1.282(3) . ?
O6A H6OA 1.05(4) . ?
O7A C18A 1.207(3) . ?
O8A C18A 1.286(3) . ?
O8A H8OA 0.89(4) . ?
N1A C2A 1.326(3) . ?
N1A C1A 1.365(3) . ?
N2A C1A 1.340(3) . ?
N2A H2A1 0.8600 . ?
N2A H2A2 0.8600 . ?
N3A C4A 1.327(2) . ?
N3A C1A 1.342(3) . ?
N4A C5A 1.307(3) . ?
N4A C3A 1.384(3) . ?
N5A C4A 1.365(3) . ?
N5A C5A 1.368(3) . ?
N5A C6A 1.469(2) . ?
C2A C3A 1.375(3) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.393(3) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.500(3) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A C8A 1.534(3) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8A C12A 1.509(3) . ?
C8A C9A 1.516(3) . ?
C8A H8A 0.9800 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A C11A 1.487(5) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C14A 1.484(4) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A C16A 1.504(3) . ?
C16A C17A 1.284(3) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.489(3) . ?
C17A H17A 0.9300 . ?
N1B C2B 1.332(3) . ?
N1B C1B 1.360(3) . ?
N2B C1B 1.334(3) . ?
N2B H2B1 0.8600 . ?
N2B H2B2 0.8600 . ?
N3B C4B 1.331(3) . ?
N3B C1B 1.343(3) . ?
N4B C5B 1.301(3) . ?
N4B C3B 1.387(3) . ?
N5B C4B 1.359(3) . ?
N5B C5B 1.373(3) . ?
N5B C6D 1.454(10) . ?
N5B C6B 1.516(7) . ?
C2B C3B 1.369(3) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.395(3) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.549(10) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B C8B 1.681(8) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8B C9B 1.527(11) . ?
C8B C12B 1.547(11) . ?
C8B H8B 0.9800 . ?
C9B O2B 1.433(14) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10B O1B 1.201(10) . ?
C10B O2B 1.335(12) . ?
C10B C11B 1.48(2) . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B O4B 1.428(9) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B O3B 1.190(12) . ?
C13B O4B 1.317(10) . ?
C13B C14B 1.491(9) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C6D C7D 1.401(14) . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C7D C8D 1.574(9) . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C8D C12D 1.465(12) . ?
C8D C9D 1.488(9) . ?
C8D H8D 0.9800 . ?
C9D O2D 1.447(17) . ?
C9D H9DA 0.9700 . ?
C9D H9DB 0.9700 . ?
C10D O1D 1.213(17) . ?
C10D O2D 1.335(14) . ?
C10D C11D 1.46(2) . ?
C11D H11G 0.9600 . ?
C11D H11H 0.9600 . ?
C11D H11I 0.9600 . ?
C12D O4D 1.431(9) . ?
C12D H12E 0.9700 . ?
C12D H12F 0.9700 . ?
C13D O3D 1.207(19) . ?
C13D O4D 1.298(15) . ?
C13D C14D 1.42(2) . ?
C14D H14G 0.9600 . ?
C14D H14H 0.9600 . ?
C14D H14I 0.9600 . ?
C15B O5B 1.202(5) . ?
C15B O6B 1.303(6) . ?
C15B C16B 1.509(7) . ?
C16B C17B 1.301(6) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.456(7) . ?
C17B H17B 0.9300 . ?
C18B O7B 1.212(5) . ?
C18B O8B 1.301(7) . ?
O6B H6B 0.8200 . ?
O8B H8B1 0.8200 . ?
C15D O5D 1.187(9) . ?
C15D O6D 1.305(10) . ?
C15D C16D 1.474(15) . ?
C16D C17D 1.259(16) . ?
C16D H16D 0.9300 . ?
C17D C18D 1.415(9) . ?
C17D H17D 0.9300 . ?
C18D O7D 1.165(13) . ?
C18D O8D 1.297(9) . ?
O6D H6D1 0.8200 . ?
O8D H8D1 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
C10A O2A C9A 118.4(2) . . ?
C13A O4A C12A 115.87(19) . . ?
C15A O6A H6OA 111.4(19) . . ?
C18A O8A H8OA 112(2) . . ?
C2A N1A C1A 118.72(17) . . ?
C1A N2A H2A1 120.0 . . ?
C1A N2A H2A2 120.0 . . ?
H2A1 N2A H2A2 120.0 . . ?
C4A N3A C1A 112.47(17) . . ?
C5A N4A C3A 104.14(17) . . ?
C4A N5A C5A 105.52(16) . . ?
C4A N5A C6A 126.01(16) . . ?
C5A N5A C6A 128.40(17) . . ?
N2A C1A N3A 117.73(19) . . ?
N2A C1A N1A 116.21(18) . . ?
N3A C1A N1A 126.06(19) . . ?
N1A C2A C3A 120.07(19) . . ?
N1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A N4A 133.89(19) . . ?
C2A C3A C4A 116.18(19) . . ?
N4A C3A C4A 109.84(17) . . ?
N3A C4A N5A 127.23(17) . . ?
N3A C4A C3A 126.45(18) . . ?
N5A C4A C3A 106.32(17) . . ?
N4A C5A N5A 114.18(19) . . ?
N4A C5A H5A 122.9 . . ?
N5A C5A H5A 122.9 . . ?
N5A C6A C7A 112.21(17) . . ?
N5A C6A H6AA 109.2 . . ?
C7A C6A H6AA 109.2 . . ?
N5A C6A H6AB 109.2 . . ?
C7A C6A H6AB 109.2 . . ?
H6AA C6A H6AB 107.9 . . ?
C6A C7A C8A 113.43(17) . . ?
C6A C7A H7AA 108.9 . . ?
C8A C7A H7AA 108.9 . . ?
C6A C7A H7AB 108.9 . . ?
C8A C7A H7AB 108.9 . . ?
H7AA C7A H7AB 107.7 . . ?
C12A C8A C9A 111.3(2) . . ?
C12A C8A C7A 106.98(17) . . ?
C9A C8A C7A 112.73(18) . . ?
C12A C8A H8A 108.6 . . ?
C9A C8A H8A 108.6 . . ?
C7A C8A H8A 108.6 . . ?
O2A C9A C8A 106.24(18) . . ?
O2A C9A H9AA 110.5 . . ?
C8A C9A H9AA 110.5 . . ?
O2A C9A H9AB 110.5 . . ?
C8A C9A H9AB 110.5 . . ?
H9AA C9A H9AB 108.7 . . ?
O1A C10A O2A 123.0(3) . . ?
O1A C10A C11A 126.5(3) . . ?
O2A C10A C11A 110.5(3) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O4A C12A C8A 108.85(18) . . ?
O4A C12A H12A 109.9 . . ?
C8A C12A H12A 109.9 . . ?
O4A C12A H12B 109.9 . . ?
C8A C12A H12B 109.9 . . ?
H12A C12A H12B 108.3 . . ?
O3A C13A O4A 122.7(2) . . ?
O3A C13A C14A 124.5(2) . . ?
O4A C13A C14A 112.8(2) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O5A C15A O6A 123.9(2) . . ?
O5A C15A C16A 122.8(2) . . ?
O6A C15A C16A 113.3(2) . . ?
C17A C16A C15A 122.1(3) . . ?
C17A C16A H16A 118.9 . . ?
C15A C16A H16A 118.9 . . ?
C16A C17A C18A 124.2(3) . . ?
C16A C17A H17A 117.9 . . ?
C18A C17A H17A 117.9 . . ?
O7A C18A O8A 123.9(2) . . ?
O7A C18A C17A 124.4(2) . . ?
O8A C18A C17A 111.7(2) . . ?
C2B N1B C1B 119.26(18) . . ?
C1B N2B H2B1 120.0 . . ?
C1B N2B H2B2 120.0 . . ?
H2B1 N2B H2B2 120.0 . . ?
C4B N3B C1B 112.25(17) . . ?
C5B N4B C3B 104.45(18) . . ?
C4B N5B C5B 105.90(18) . . ?
C4B N5B C6D 128.2(4) . . ?
C5B N5B C6D 122.1(4) . . ?
C4B N5B C6B 121.2(3) . . ?
C5B N5B C6B 132.4(3) . . ?
N2B C1B N3B 118.38(18) . . ?
N2B C1B N1B 115.83(18) . . ?
N3B C1B N1B 125.79(19) . . ?
N1B C2B C3B 119.85(19) . . ?
N1B C2B H2B 120.1 . . ?
C3B C2B H2B 120.1 . . ?
C2B C3B N4B 134.2(2) . . ?
C2B C3B C4B 116.04(19) . . ?
N4B C3B C4B 109.65(19) . . ?
N3B C4B N5B 127.02(19) . . ?
N3B C4B C3B 126.77(19) . . ?
N5B C4B C3B 106.21(18) . . ?
N4B C5B N5B 113.8(2) . . ?
N4B C5B H5B 123.1 . . ?
N5B C5B H5B 123.1 . . ?
N5B C6B C7B 110.3(5) . . ?
N5B C6B H6BA 109.6 . . ?
C7B C6B H6BA 109.6 . . ?
N5B C6B H6BB 109.6 . . ?
C7B C6B H6BB 109.6 . . ?
H6BA C6B H6BB 108.1 . . ?
C6B C7B C8B 92.9(5) . . ?
C6B C7B H7BA 113.1 . . ?
C8B C7B H7BA 113.1 . . ?
C6B C7B H7BB 113.1 . . ?
C8B C7B H7BB 113.1 . . ?
H7BA C7B H7BB 110.5 . . ?
C9B C8B C12B 112.5(7) . . ?
C9B C8B C7B 117.8(9) . . ?
C12B C8B C7B 93.2(5) . . ?
C9B C8B H8B 110.8 . . ?
C12B C8B H8B 110.8 . . ?
C7B C8B H8B 110.8 . . ?
O2B C9B C8B 107.6(10) . . ?
O2B C9B H9BA 110.2 . . ?
C8B C9B H9BA 110.2 . . ?
O2B C9B H9BB 110.2 . . ?
C8B C9B H9BB 110.2 . . ?
H9BA C9B H9BB 108.5 . . ?
O1B C10B O2B 116.9(14) . . ?
O1B C10B C11B 131.3(16) . . ?
O2B C10B C11B 111.4(13) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O4B C12B C8B 106.0(5) . . ?
O4B C12B H12C 110.5 . . ?
C8B C12B H12C 110.5 . . ?
O4B C12B H12D 110.5 . . ?
C8B C12B H12D 110.5 . . ?
H12C C12B H12D 108.7 . . ?
O3B C13B O4B 122.7(10) . . ?
O3B C13B C14B 122.4(11) . . ?
O4B C13B C14B 114.7(10) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C10B O2B C9B 118.1(11) . . ?
C13B O4B C12B 116.9(7) . . ?
C7D C6D N5B 112.5(8) . . ?
C7D C6D H6DA 109.1 . . ?
N5B C6D H6DA 109.1 . . ?
C7D C6D H6DB 109.1 . . ?
N5B C6D H6DB 109.1 . . ?
H6DA C6D H6DB 107.8 . . ?
C6D C7D C8D 125.8(9) . . ?
C6D C7D H7DA 105.9 . . ?
C8D C7D H7DA 105.9 . . ?
C6D C7D H7DB 105.9 . . ?
C8D C7D H7DB 105.9 . . ?
H7DA C7D H7DB 106.2 . . ?
C12D C8D C9D 109.8(10) . . ?
C12D C8D C7D 108.9(7) . . ?
C9D C8D C7D 100.2(11) . . ?
C12D C8D H8D 112.4 . . ?
C9D C8D H8D 112.4 . . ?
C7D C8D H8D 112.4 . . ?
O2D C9D C8D 110.8(12) . . ?
O2D C9D H9DA 109.5 . . ?
C8D C9D H9DA 109.5 . . ?
O2D C9D H9DB 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 108.1 . . ?
O1D C10D O2D 128.1(15) . . ?
O1D C10D C11D 114.8(17) . . ?
O2D C10D C11D 117.0(16) . . ?
C10D C11D H11G 109.5 . . ?
C10D C11D H11H 109.5 . . ?
H11G C11D H11H 109.5 . . ?
C10D C11D H11I 109.5 . . ?
H11G C11D H11I 109.5 . . ?
H11H C11D H11I 109.5 . . ?
O4D C12D C8D 113.3(6) . . ?
O4D C12D H12E 108.9 . . ?
C8D C12D H12E 108.9 . . ?
O4D C12D H12F 108.9 . . ?
C8D C12D H12F 108.9 . . ?
H12E C12D H12F 107.7 . . ?
O3D C13D O4D 123.6(13) . . ?
O3D C13D C14D 125.4(18) . . ?
O4D C13D C14D 110.9(17) . . ?
C13D C14D H14G 109.5 . . ?
C13D C14D H14H 109.5 . . ?
H14G C14D H14H 109.5 . . ?
C13D C14D H14I 109.5 . . ?
H14G C14D H14I 109.5 . . ?
H14H C14D H14I 109.5 . . ?
C10D O2D C9D 114.7(13) . . ?
C13D O4D C12D 117.6(10) . . ?
O5B C15B O6B 124.0(7) . . ?
O5B C15B C16B 123.1(5) . . ?
O6B C15B C16B 112.8(6) . . ?
C17B C16B C15B 122.2(4) . . ?
C17B C16B H16B 118.9 . . ?
C15B C16B H16B 118.9 . . ?
C16B C17B C18B 124.1(4) . . ?
C16B C17B H17B 118.0 . . ?
C18B C17B H17B 118.0 . . ?
O7B C18B O8B 122.1(6) . . ?
O7B C18B C17B 120.9(5) . . ?
O8B C18B C17B 116.9(6) . . ?
C15B O6B H6B 109.5 . . ?
C18B O8B H8B1 109.5 . . ?
O5D C15D O6D 121.8(16) . . ?
O5D C15D C16D 121.2(12) . . ?
O6D C15D C16D 114.5(14) . . ?
C17D C16D C15D 126.6(10) . . ?
C17D C16D H16D 116.7 . . ?
C15D C16D H16D 116.7 . . ?
C16D C17D C18D 123.9(11) . . ?
C16D C17D H17D 118.1 . . ?
C18D C17D H17D 118.1 . . ?
O7D C18D O8D 118.7(15) . . ?
O7D C18D C17D 126.0(13) . . ?
O8D C18D C17D 114.0(15) . . ?
C15D O6D H6D1 109.5 . . ?
C18D O8D H8D1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4A N3A C1A N2A 178.4(2) . . . . ?
C4A N3A C1A N1A -1.2(3) . . . . ?
C2A N1A C1A N2A -177.5(2) . . . . ?
C2A N1A C1A N3A 2.0(4) . . . . ?
C1A N1A C2A C3A -0.6(3) . . . . ?
N1A C2A C3A N4A -177.7(2) . . . . ?
N1A C2A C3A C4A -1.3(3) . . . . ?
C5A N4A C3A C2A 176.3(3) . . . . ?
C5A N4A C3A C4A -0.3(3) . . . . ?
C1A N3A C4A N5A 177.9(2) . . . . ?
C1A N3A C4A C3A -1.0(3) . . . . ?
C5A N5A C4A N3A -179.4(2) . . . . ?
C6A N5A C4A N3A -2.3(4) . . . . ?
C5A N5A C4A C3A -0.3(2) . . . . ?
C6A N5A C4A C3A 176.8(2) . . . . ?
C2A C3A C4A N3A 2.3(3) . . . . ?
N4A C3A C4A N3A 179.5(2) . . . . ?
C2A C3A C4A N5A -176.8(2) . . . . ?
N4A C3A C4A N5A 0.4(3) . . . . ?
C3A N4A C5A N5A 0.1(3) . . . . ?
C4A N5A C5A N4A 0.1(3) . . . . ?
C6A N5A C5A N4A -176.9(2) . . . . ?
C4A N5A C6A C7A -162.0(2) . . . . ?
C5A N5A C6A C7A 14.5(3) . . . . ?
N5A C6A C7A C8A 177.73(19) . . . . ?
C6A C7A C8A C12A 173.8(2) . . . . ?
C6A C7A C8A C9A -63.5(3) . . . . ?
C10A O2A C9A C8A 176.5(2) . . . . ?
C12A C8A C9A O2A 57.0(2) . . . . ?
C7A C8A C9A O2A -63.2(2) . . . . ?
C9A O2A C10A O1A 0.7(4) . . . . ?
C9A O2A C10A C11A -179.1(2) . . . . ?
C13A O4A C12A C8A -165.9(2) . . . . ?
C9A C8A C12A O4A 59.5(3) . . . . ?
C7A C8A C12A O4A -177.0(2) . . . . ?
C12A O4A C13A O3A 0.0(4) . . . . ?
C12A O4A C13A C14A 179.5(2) . . . . ?
O5A C15A C16A C17A -0.1(5) . . . . ?
O6A C15A C16A C17A 179.0(3) . . . . ?
C15A C16A C17A C18A -179.3(2) . . . . ?
C16A C17A C18A O7A 9.3(5) . . . . ?
C16A C17A C18A O8A -172.2(3) . . . . ?
C4B N3B C1B N2B -179.5(2) . . . . ?
C4B N3B C1B N1B 1.3(3) . . . . ?
C2B N1B C1B N2B 179.8(2) . . . . ?
C2B N1B C1B N3B -0.9(4) . . . . ?
C1B N1B C2B C3B -0.9(4) . . . . ?
N1B C2B C3B N4B 178.7(3) . . . . ?
N1B C2B C3B C4B 2.0(4) . . . . ?
C5B N4B C3B C2B -176.8(3) . . . . ?
C5B N4B C3B C4B 0.1(3) . . . . ?
C1B N3B C4B N5B -179.2(2) . . . . ?
C1B N3B C4B C3B 0.0(3) . . . . ?
C5B N5B C4B N3B 178.9(2) . . . . ?
C6D N5B C4B N3B 20.9(7) . . . . ?
C6B N5B C4B N3B -8.3(5) . . . . ?
C5B N5B C4B C3B -0.5(3) . . . . ?
C6D N5B C4B C3B -158.5(6) . . . . ?
C6B N5B C4B C3B 172.3(4) . . . . ?
C2B C3B C4B N3B -1.7(4) . . . . ?
N4B C3B C4B N3B -179.2(2) . . . . ?
C2B C3B C4B N5B 177.7(2) . . . . ?
N4B C3B C4B N5B 0.2(3) . . . . ?
C3B N4B C5B N5B -0.4(3) . . . . ?
C4B N5B C5B N4B 0.6(3) . . . . ?
C6D N5B C5B N4B 160.3(5) . . . . ?
C6B N5B C5B N4B -171.1(4) . . . . ?
C4B N5B C6B C7B -175.0(5) . . . . ?
C5B N5B C6B C7B -4.5(9) . . . . ?
N5B C6B C7B C8B -174.1(5) . . . . ?
C6B C7B C8B C9B -97.4(8) . . . . ?
C6B C7B C8B C12B 145.1(6) . . . . ?
C12B C8B C9B O2B -173.2(10) . . . . ?
C7B C8B C9B O2B 80.2(13) . . . . ?
C9B C8B C12B O4B 67.3(10) . . . . ?
C7B C8B C12B O4B -170.8(6) . . . . ?
O1B C10B O2B C9B 0(3) . . . . ?
C11B C10B O2B C9B -172.7(17) . . . . ?
C8B C9B O2B C10B 151.2(13) . . . . ?
O3B C13B O4B C12B 4.8(15) . . . . ?
C14B C13B O4B C12B 179.4(11) . . . . ?
C8B C12B O4B C13B 177.4(8) . . . . ?
C4B N5B C6D C7D -131.0(8) . . . . ?
C5B N5B C6D C7D 74.1(10) . . . . ?
N5B C6D C7D C8D -167.7(8) . . . . ?
C6D C7D C8D C12D -20.1(15) . . . . ?
C6D C7D C8D C9D -135.3(13) . . . . ?
C12D C8D C9D O2D -75.9(16) . . . . ?
C7D C8D C9D O2D 38.5(16) . . . . ?
C9D C8D C12D O4D -60.2(11) . . . . ?
C7D C8D C12D O4D -169.0(7) . . . . ?
O1D C10D O2D C9D 2(3) . . . . ?
C11D C10D O2D C9D 177(2) . . . . ?
C8D C9D O2D C10D 166.0(16) . . . . ?
O3D C13D O4D C12D -6(2) . . . . ?
C14D C13D O4D C12D 177.9(15) . . . . ?
C8D C12D O4D C13D -83.8(11) . . . . ?
O5B C15B C16B C17B 21.7(8) . . . . ?
O6B C15B C16B C17B -156.1(6) . . . . ?
C15B C16B C17B C18B 179.3(5) . . . . ?
C16B C17B C18B O7B -172.0(6) . . . . ?
C16B C17B C18B O8B 11.3(10) . . . . ?
O5D C15D C16D C17D -161.3(15) . . . . ?
O6D C15D C16D C17D 1(2) . . . . ?
C15D C16D C17D C18D 177.8(14) . . . . ?
C16D C17D C18D O7D 12(3) . . . . ?
C16D C17D C18D O8D 178.5(16) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_KA400_0m
_database_code_depnum_ccdc_archive 'CCDC 2244827'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Famciclovir monohydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H19 N5 O4, H2 O'
_chemical_formula_sum            'C14 H21 N5 O5'
_chemical_formula_weight         339.36

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                   9.4819(9)
_cell_length_b                   10.0041(8)
_cell_length_c                   17.2683(16)
_cell_angle_alpha                83.820(4)
_cell_angle_beta                 75.769(5)
_cell_angle_gamma                84.708(4)
_cell_volume                     1574.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.221
_cell_measurement_theta_max      30.436

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.110
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36511
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_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         2.221
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9170
_reflns_number_gt                6390
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0430P)²+0.9409P] 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         9170
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
O1A O 0.66756(14) 0.37879(12) 0.65014(8) 0.0228(3) Uani 1 1 d . . . . .
O2A O 0.53073(12) 0.57141(11) 0.63631(7) 0.0130(2) Uani 1 1 d . . . . .
O3A O 0.05175(13) 0.32325(12) 0.53504(7) 0.0161(3) Uani 1 1 d . . . . .
O4A O 0.13162(12) 0.42213(11) 0.62541(7) 0.0124(2) Uani 1 1 d . . . . .
O1WA O 0.26483(17) 1.06191(15) 0.27660(9) 0.0257(3) Uani 1 1 d . . . . .
H1WA H 0.258(3) 1.040(3) 0.3278(19) 0.052(8) Uiso 1 1 d . . . . .
H2WA H 0.351(3) 1.058(3) 0.2532(16) 0.044(8) Uiso 1 1 d . . . . .
N1A N 0.44247(15) 1.18959(13) 0.54383(8) 0.0123(3) Uani 1 1 d . . . . .
N2A N 0.45698(17) 1.15261(15) 0.67536(9) 0.0156(3) Uani 1 1 d . . . . .
H1NA H 0.518(2) 1.210(2) 0.6651(13) 0.024(6) Uiso 1 1 d . . . . .
H2NA H 0.440(2) 1.103(2) 0.7245(14) 0.024(6) Uiso 1 1 d . . . . .
N3A N 0.31794(14) 1.01096(13) 0.63351(8) 0.0106(3) Uani 1 1 d . . . . .
N4A N 0.23103(16) 0.99683(14) 0.44431(9) 0.0147(3) Uani 1 1 d . . . . .
N5A N 0.17967(15) 0.88638(13) 0.56765(8) 0.0111(3) Uani 1 1 d . . . . .
C1A C 0.40391(17) 1.11564(15) 0.61565(10) 0.0108(3) Uani 1 1 d . . . . .
C2A C 0.39149(18) 1.15680(15) 0.48337(10) 0.0126(3) Uani 1 1 d . . . . .
H2A H 0.417952 1.205728 0.432257 0.015 Uiso 1 1 calc R U . . .
C3A C 0.30072(18) 1.05256(15) 0.49430(10) 0.0116(3) Uani 1 1 d . . . . .
C4A C 0.26936(17) 0.98486(15) 0.57096(10) 0.0101(3) Uani 1 1 d . . . . .
C5A C 0.16166(19) 0.89914(17) 0.49055(10) 0.0149(3) Uani 1 1 d . . . . .
H5A H 0.104006 0.842168 0.472381 0.018 Uiso 1 1 calc R U . . .
C6A C 0.11481(18) 0.78894(16) 0.63301(10) 0.0133(3) Uani 1 1 d . . . . .
H6AA H 0.039674 0.743458 0.616693 0.016 Uiso 1 1 calc R U . . .
H6AB H 0.065892 0.837400 0.680512 0.016 Uiso 1 1 calc R U . . .
C7A C 0.22709(18) 0.68294(15) 0.65598(10) 0.0117(3) Uani 1 1 d . . . . .
H7AA H 0.177132 0.625148 0.703082 0.014 Uiso 1 1 calc R U . . .
H7AB H 0.300532 0.729737 0.672950 0.014 Uiso 1 1 calc R U . . .
C8A C 0.30756(17) 0.59164(15) 0.59119(10) 0.0106(3) Uani 1 1 d . . . . .
H8A H 0.361840 0.650350 0.544963 0.013 Uiso 1 1 calc R U . . .
C9A C 0.41903(18) 0.49416(16) 0.62166(10) 0.0128(3) Uani 1 1 d . . . . .
H9AA H 0.370942 0.442372 0.671848 0.015 Uiso 1 1 calc R U . . .
H9AB H 0.463437 0.429796 0.581292 0.015 Uiso 1 1 calc R U . . .
C10A C 0.65155(18) 0.49991(16) 0.64888(10) 0.0132(3) Uani 1 1 d . . . . .
C11A C 0.76293(19) 0.59020(17) 0.65776(11) 0.0162(3) Uani 1 1 d . . . . .
H11A H 0.714558 0.662800 0.690685 0.024 Uiso 1 1 calc R U . . .
H11B H 0.813246 0.628997 0.604705 0.024 Uiso 1 1 calc R U . . .
H11C H 0.833925 0.537911 0.683712 0.024 Uiso 1 1 calc R U . . .
C12A C 0.20954(18) 0.51059(16) 0.55965(10) 0.0119(3) Uani 1 1 d . . . . .
H12A H 0.139300 0.572015 0.536696 0.014 Uiso 1 1 calc R U . . .
H12B H 0.268857 0.456586 0.516840 0.014 Uiso 1 1 calc R U . . .
C13A C 0.05762(17) 0.32899(15) 0.60362(10) 0.0113(3) Uani 1 1 d . . . . .
C14A C -0.01182(19) 0.23653(17) 0.67330(10) 0.0154(3) Uani 1 1 d . . . . .
H14A H -0.082935 0.185914 0.657998 0.023 Uiso 1 1 calc R U . . .
H14B H -0.061395 0.289284 0.718064 0.023 Uiso 1 1 calc R U . . .
H14C H 0.063207 0.173588 0.689669 0.023 Uiso 1 1 calc R U . . .
O1B O 0.81126(13) 0.41500(12) -0.15268(8) 0.0207(3) Uani 1 1 d . . . . .
O2B O 0.66383(12) 0.60205(11) -0.12945(7) 0.0130(2) Uani 1 1 d . . . . .
O3B O 0.08633(13) 0.34333(12) -0.03451(7) 0.0184(3) Uani 1 1 d . . . . .
O4B O 0.25534(12) 0.45385(11) -0.12667(7) 0.0129(2) Uani 1 1 d . . . . .
O1WB O 0.03841(16) 1.03537(15) 0.19379(9) 0.0261(3) Uani 1 1 d . . . . .
H1WB H 0.083(3) 1.013(3) 0.1424(18) 0.050(8) Uiso 1 1 d . . . . .
H2WB H 0.114(3) 1.035(3) 0.2150(17) 0.048(8) Uiso 1 1 d . . . . .
N1B N 0.45921(15) 1.03849(13) -0.14448(8) 0.0109(3) Uani 1 1 d . . . . .
N2B N 0.63680(17) 1.19148(15) -0.17462(9) 0.0167(3) Uani 1 1 d . . . . .
H1NB H 0.678(2) 1.147(2) -0.2183(14) 0.024(6) Uiso 1 1 d . . . . .
H2NB H 0.687(3) 1.251(2) -0.1601(14) 0.032(6) Uiso 1 1 d . . . . .
N3B N 0.48178(15) 1.19346(13) -0.04959(8) 0.0129(3) Uani 1 1 d . . . . .
N4B N 0.17521(15) 0.97409(14) 0.03146(9) 0.0153(3) Uani 1 1 d . . . . .
N5B N 0.25598(15) 0.89760(13) -0.09081(8) 0.0116(3) Uani 1 1 d . . . . .
C1B C 0.52272(18) 1.13834(15) -0.12101(10) 0.0116(3) Uani 1 1 d . . . . .
C2B C 0.36869(18) 1.14494(16) 0.00467(10) 0.0129(3) Uani 1 1 d . . . . .
H2B H 0.338014 1.181249 0.055220 0.016 Uiso 1 1 calc R U . . .
C3B C 0.29517(17) 1.04212(16) -0.01168(10) 0.0115(3) Uani 1 1 d . . . . .
C4B C 0.34621(17) 0.99496(15) -0.08738(10) 0.0101(3) Uani 1 1 d . . . . .
C5B C 0.15671(18) 0.88982(16) -0.01771(10) 0.0147(3) Uani 1 1 d . . . . .
H5B H 0.081534 0.828837 -0.004118 0.018 Uiso 1 1 calc R U . . .
C6B C 0.26244(18) 0.81740(15) -0.15795(10) 0.0125(3) Uani 1 1 d . . . . .
H6BA H 0.268517 0.878351 -0.207611 0.015 Uiso 1 1 calc R U . . .
H6BB H 0.171598 0.770054 -0.147762 0.015 Uiso 1 1 calc R U . . .
C7B C 0.39287(17) 0.71413(15) -0.17019(10) 0.0113(3) Uani 1 1 d . . . . .
H7BA H 0.483032 0.763132 -0.186947 0.014 Uiso 1 1 calc R U . . .
H7BB H 0.389178 0.661186 -0.214815 0.014 Uiso 1 1 calc R U . . .
C8B C 0.40363(17) 0.61593(15) -0.09718(9) 0.0100(3) Uani 1 1 d . . . . .
H8B H 0.413508 0.670188 -0.053661 0.012 Uiso 1 1 calc R U . . .
C9B C 0.53937(17) 0.52146(16) -0.11683(10) 0.0119(3) Uani 1 1 d . . . . .
H9BA H 0.540104 0.450969 -0.072030 0.014 Uiso 1 1 calc R U . . .
H9BB H 0.542292 0.477038 -0.165790 0.014 Uiso 1 1 calc R U . . .
C10B C 0.79550(18) 0.53472(16) -0.14672(10) 0.0128(3) Uani 1 1 d . . . . .
C11B C 0.91480(18) 0.62656(18) -0.15607(11) 0.0189(4) Uani 1 1 d . . . . .
H11D H 1.007941 0.581239 -0.181891 0.028 Uiso 1 1 calc R U . . .
H11E H 0.919495 0.650173 -0.103179 0.028 Uiso 1 1 calc R U . . .
H11F H 0.895438 0.708689 -0.189300 0.028 Uiso 1 1 calc R U . . .
C12B C 0.27202(18) 0.53286(16) -0.06409(10) 0.0127(3) Uani 1 1 d . . . . .
H12C H 0.286426 0.472471 -0.016939 0.015 Uiso 1 1 calc R U . . .
H12D H 0.183290 0.593042 -0.047012 0.015 Uiso 1 1 calc R U . . .
C13B C 0.15807(17) 0.35863(16) -0.10228(10) 0.0128(3) Uani 1 1 d . . . . .
C14B C 0.15219(19) 0.27858(17) -0.16930(11) 0.0179(4) Uani 1 1 d . . . . .
H14D H 0.082561 0.209007 -0.149309 0.027 Uiso 1 1 calc R U . . .
H14E H 0.249120 0.235802 -0.190922 0.027 Uiso 1 1 calc R U . . .
H14F H 0.121023 0.338305 -0.211711 0.027 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
O1A C10A 1.206(2) . ?
O2A C10A 1.345(2) . ?
O2A C9A 1.4519(18) . ?
O3A C13A 1.207(2) . ?
O4A C13A 1.3520(18) . ?
O4A C12A 1.4527(19) . ?
O1WA H1WA 0.87(3) . ?
O1WA H2WA 0.82(3) . ?
N1A C2A 1.335(2) . ?
N1A C1A 1.360(2) . ?
N2A C1A 1.351(2) . ?
N2A H1NA 0.83(2) . ?
N2A H2NA 0.92(2) . ?
N3A C4A 1.332(2) . ?
N3A C1A 1.349(2) . ?
N4A C5A 1.311(2) . ?
N4A C3A 1.394(2) . ?
N5A C4A 1.374(2) . ?
N5A C5A 1.374(2) . ?
N5A C6A 1.461(2) . ?
C2A C3A 1.381(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.397(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.524(2) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.530(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C12A 1.517(2) . ?
C8A C9A 1.522(2) . ?
C8A H8A 1.0000 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.497(2) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.490(2) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
O1B C10B 1.206(2) . ?
O2B C10B 1.344(2) . ?
O2B C9B 1.4496(18) . ?
O3B C13B 1.202(2) . ?
O4B C13B 1.3491(19) . ?
O4B C12B 1.4521(19) . ?
O1WB H1WB 0.92(3) . ?
O1WB H2WB 0.88(3) . ?
N1B C4B 1.336(2) . ?
N1B C1B 1.358(2) . ?
N2B C1B 1.348(2) . ?
N2B H1NB 0.90(2) . ?
N2B H2NB 0.89(2) . ?
N3B C2B 1.330(2) . ?
N3B C1B 1.359(2) . ?
N4B C5B 1.310(2) . ?
N4B C3B 1.389(2) . ?
N5B C4B 1.369(2) . ?
N5B C5B 1.376(2) . ?
N5B C6B 1.466(2) . ?
C2B C3B 1.384(2) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.395(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.525(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.531(2) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C9B 1.515(2) . ?
C8B C12B 1.521(2) . ?
C8B H8B 1.0000 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.490(2) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.491(2) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?

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
C10A O2A C9A 115.92(12) . . ?
C13A O4A C12A 115.03(12) . . ?
H1WA O1WA H2WA 109(3) . . ?
C2A N1A C1A 117.76(14) . . ?
C1A N2A H1NA 119.4(15) . . ?
C1A N2A H2NA 120.2(13) . . ?
H1NA N2A H2NA 119(2) . . ?
C4A N3A C1A 112.04(14) . . ?
C5A N4A C3A 103.82(14) . . ?
C4A N5A C5A 106.06(13) . . ?
C4A N5A C6A 127.07(14) . . ?
C5A N5A C6A 126.87(13) . . ?
N3A C1A N2A 117.03(15) . . ?
N3A C1A N1A 127.06(15) . . ?
N2A C1A N1A 115.90(14) . . ?
N1A C2A C3A 120.76(15) . . ?
N1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
C2A C3A N4A 133.79(15) . . ?
C2A C3A C4A 115.75(15) . . ?
N4A C3A C4A 110.46(14) . . ?
N3A C4A N5A 127.79(15) . . ?
N3A C4A C3A 126.62(14) . . ?
N5A C4A C3A 105.59(14) . . ?
N4A C5A N5A 114.08(14) . . ?
N4A C5A H5A 123.0 . . ?
N5A C5A H5A 123.0 . . ?
N5A C6A C7A 112.60(13) . . ?
N5A C6A H6AA 109.1 . . ?
C7A C6A H6AA 109.1 . . ?
N5A C6A H6AB 109.1 . . ?
C7A C6A H6AB 109.1 . . ?
H6AA C6A H6AB 107.8 . . ?
C6A C7A C8A 116.58(13) . . ?
C6A C7A H7AA 108.1 . . ?
C8A C7A H7AA 108.1 . . ?
C6A C7A H7AB 108.1 . . ?
C8A C7A H7AB 108.1 . . ?
H7AA C7A H7AB 107.3 . . ?
C12A C8A C9A 108.28(12) . . ?
C12A C8A C7A 114.62(13) . . ?
C9A C8A C7A 110.74(13) . . ?
C12A C8A H8A 107.6 . . ?
C9A C8A H8A 107.6 . . ?
C7A C8A H8A 107.6 . . ?
O2A C9A C8A 108.44(12) . . ?
O2A C9A H9AA 110.0 . . ?
C8A C9A H9AA 110.0 . . ?
O2A C9A H9AB 110.0 . . ?
C8A C9A H9AB 110.0 . . ?
H9AA C9A H9AB 108.4 . . ?
O1A C10A O2A 123.36(15) . . ?
O1A C10A C11A 125.29(16) . . ?
O2A C10A C11A 111.31(14) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O4A C12A C8A 108.77(13) . . ?
O4A C12A H12A 109.9 . . ?
C8A C12A H12A 109.9 . . ?
O4A C12A H12B 109.9 . . ?
C8A C12A H12B 109.9 . . ?
H12A C12A H12B 108.3 . . ?
O3A C13A O4A 122.52(15) . . ?
O3A C13A C14A 125.38(14) . . ?
O4A C13A C14A 112.10(14) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C10B O2B C9B 115.91(12) . . ?
C13B O4B C12B 115.02(12) . . ?
H1WB O1WB H2WB 102(2) . . ?
C4B N1B C1B 111.93(14) . . ?
C1B N2B H1NB 118.1(13) . . ?
C1B N2B H2NB 119.9(15) . . ?
H1NB N2B H2NB 119(2) . . ?
C2B N3B C1B 117.83(14) . . ?
C5B N4B C3B 103.99(14) . . ?
C4B N5B C5B 105.81(13) . . ?
C4B N5B C6B 127.62(14) . . ?
C5B N5B C6B 126.57(13) . . ?
N2B C1B N1B 116.99(15) . . ?
N2B C1B N3B 115.91(14) . . ?
N1B C1B N3B 127.08(15) . . ?
N3B C2B C3B 120.72(15) . . ?
N3B C2B H2B 119.6 . . ?
C3B C2B H2B 119.6 . . ?
C2B C3B N4B 133.53(15) . . ?
C2B C3B C4B 116.16(15) . . ?
N4B C3B C4B 110.30(14) . . ?
N1B C4B N5B 127.78(14) . . ?
N1B C4B C3B 126.27(14) . . ?
N5B C4B C3B 105.94(14) . . ?
N4B C5B N5B 113.95(15) . . ?
N4B C5B H5B 123.0 . . ?
N5B C5B H5B 123.0 . . ?
N5B C6B C7B 112.19(13) . . ?
N5B C6B H6BA 109.2 . . ?
C7B C6B H6BA 109.2 . . ?
N5B C6B H6BB 109.2 . . ?
C7B C6B H6BB 109.2 . . ?
H6BA C6B H6BB 107.9 . . ?
C6B C7B C8B 115.73(13) . . ?
C6B C7B H7BA 108.3 . . ?
C8B C7B H7BA 108.3 . . ?
C6B C7B H7BB 108.3 . . ?
C8B C7B H7BB 108.3 . . ?
H7BA C7B H7BB 107.4 . . ?
C9B C8B C12B 108.93(12) . . ?
C9B C8B C7B 110.30(13) . . ?
C12B C8B C7B 114.60(13) . . ?
C9B C8B H8B 107.6 . . ?
C12B C8B H8B 107.6 . . ?
C7B C8B H8B 107.6 . . ?
O2B C9B C8B 107.19(12) . . ?
O2B C9B H9BA 110.3 . . ?
C8B C9B H9BA 110.3 . . ?
O2B C9B H9BB 110.3 . . ?
C8B C9B H9BB 110.3 . . ?
H9BA C9B H9BB 108.5 . . ?
O1B C10B O2B 122.90(15) . . ?
O1B C10B C11B 125.81(16) . . ?
O2B C10B C11B 111.28(14) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O4B C12B C8B 108.40(13) . . ?
O4B C12B H12C 110.0 . . ?
C8B C12B H12C 110.0 . . ?
O4B C12B H12D 110.0 . . ?
C8B C12B H12D 110.0 . . ?
H12C C12B H12D 108.4 . . ?
O3B C13B O4B 122.71(15) . . ?
O3B C13B C14B 125.75(15) . . ?
O4B C13B C14B 111.55(14) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4A N3A C1A N2A 178.73(14) . . . . ?
C4A N3A C1A N1A -0.6(2) . . . . ?
C2A N1A C1A N3A -0.2(2) . . . . ?
C2A N1A C1A N2A -179.59(15) . . . . ?
C1A N1A C2A C3A 1.1(2) . . . . ?
N1A C2A C3A N4A 179.41(16) . . . . ?
N1A C2A C3A C4A -1.0(2) . . . . ?
C5A N4A C3A C2A 179.39(18) . . . . ?
C5A N4A C3A C4A -0.25(18) . . . . ?
C1A N3A C4A N5A -179.76(15) . . . . ?
C1A N3A C4A C3A 0.7(2) . . . . ?
C5A N5A C4A N3A -179.55(16) . . . . ?
C6A N5A C4A N3A 1.2(3) . . . . ?
C5A N5A C4A C3A 0.04(17) . . . . ?
C6A N5A C4A C3A -179.20(14) . . . . ?
C2A C3A C4A N3A 0.0(2) . . . . ?
N4A C3A C4A N3A 179.73(15) . . . . ?
C2A C3A C4A N5A -179.58(14) . . . . ?
N4A C3A C4A N5A 0.13(18) . . . . ?
C3A N4A C5A N5A 0.29(19) . . . . ?
C4A N5A C5A N4A -0.22(19) . . . . ?
C6A N5A C5A N4A 179.03(15) . . . . ?
C4A N5A C6A C7A -70.5(2) . . . . ?
C5A N5A C6A C7A 110.44(18) . . . . ?
N5A C6A C7A C8A -62.39(18) . . . . ?
C6A C7A C8A C12A -58.90(18) . . . . ?
C6A C7A C8A C9A 178.25(13) . . . . ?
C10A O2A C9A C8A -167.87(13) . . . . ?
C12A C8A C9A O2A 168.33(13) . . . . ?
C7A C8A C9A O2A -65.21(16) . . . . ?
C9A O2A C10A O1A -1.7(2) . . . . ?
C9A O2A C10A C11A 176.16(13) . . . . ?
C13A O4A C12A C8A -170.08(13) . . . . ?
C9A C8A C12A O4A 62.67(16) . . . . ?
C7A C8A C12A O4A -61.50(17) . . . . ?
C12A O4A C13A O3A -2.9(2) . . . . ?
C12A O4A C13A C14A 176.42(13) . . . . ?
C4B N1B C1B N2B -178.95(14) . . . . ?
C4B N1B C1B N3B -0.6(2) . . . . ?
C2B N3B C1B N2B 179.28(15) . . . . ?
C2B N3B C1B N1B 1.0(2) . . . . ?
C1B N3B C2B C3B -0.3(2) . . . . ?
N3B C2B C3B N4B -178.89(17) . . . . ?
N3B C2B C3B C4B -0.4(2) . . . . ?
C5B N4B C3B C2B 178.44(18) . . . . ?
C5B N4B C3B C4B -0.08(18) . . . . ?
C1B N1B C4B N5B 178.79(15) . . . . ?
C1B N1B C4B C3B -0.3(2) . . . . ?
C5B N5B C4B N1B -179.70(16) . . . . ?
C6B N5B C4B N1B 0.3(3) . . . . ?
C5B N5B C4B C3B -0.49(17) . . . . ?
C6B N5B C4B C3B 179.54(14) . . . . ?
C2B C3B C4B N1B 0.8(2) . . . . ?
N4B C3B C4B N1B 179.59(15) . . . . ?
C2B C3B C4B N5B -178.44(14) . . . . ?
N4B C3B C4B N5B 0.36(18) . . . . ?
C3B N4B C5B N5B -0.25(19) . . . . ?
C4B N5B C5B N4B 0.48(19) . . . . ?
C6B N5B C5B N4B -179.54(15) . . . . ?
C4B N5B C6B C7B 71.1(2) . . . . ?
C5B N5B C6B C7B -108.83(18) . . . . ?
N5B C6B C7B C8B 56.07(18) . . . . ?
C6B C7B C8B C9B -178.65(12) . . . . ?
C6B C7B C8B C12B 58.00(18) . . . . ?
C10B O2B C9B C8B 179.19(13) . . . . ?
C12B C8B C9B O2B -166.52(12) . . . . ?
C7B C8B C9B O2B 66.89(15) . . . . ?
C9B O2B C10B O1B 1.0(2) . . . . ?
C9B O2B C10B C11B -178.33(14) . . . . ?
C13B O4B C12B C8B 169.49(13) . . . . ?
C9B C8B C12B O4B -64.00(16) . . . . ?
C7B C8B C12B O4B 60.09(17) . . . . ?
C12B O4B C13B O3B 2.7(2) . . . . ?
C12B O4B C13B C14B -177.62(13) . . . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.070



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
