# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_230Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966596'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT312_230Kd_bodd          
;
PROBLEM: Strange C-O-H Geometry (C-O  <   1.25 Ang) .....        O1B Check
RESPONSE: The carboxyl group is disordered and the position of the hydrogen atom can not be determined precisely.
;

_vrf_PLAT993_230Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note
RESPONSE: The values are included in the embedded res-file.
;
# Added during the CSD deposition process: Tuesday 19 November 2019 08:49 AM
# end Validation Reply Form


_vrf_PLAT029_230Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.964 Why?
RESPONSE: The crystal was measured at a synchrotron beamline in a single orientation, where only phi-rotations were possible.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3155(15)
_cell_length_b                   10.622(7)
_cell_length_c                   10.658(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     828.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5336
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.126
_diffrn_reflns_theta_max         28.554
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             2717
_reflns_number_gt                2707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_max     0.771
_reflns_Friedel_fraction_full    0.937

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0581P)²+0.0161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1032 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2717
_refine_ls_number_parameters     140
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.105
_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 0.34572(14) 0.33219(7) 0.22438(8) 0.0345(2) Uani 0.9574(19) 1 d . . P A 1
H1A H 0.308532 0.400947 0.251176 0.052 Uiso 0.9574(19) 1 calc R U P A 1
O2A O 0.38598(18) 0.28681(10) 0.42805(8) 0.0434(3) Uani 0.9574(19) 1 d . . P A
1
O3A O 0.87618(13) 0.01682(9) 0.20417(15) 0.0437(3) Uani 0.9574(19) 1 d . . P A
1
H3A H 0.988379 0.017140 0.215758 0.065 Uiso 0.9574(19) 1 calc R U P A 1
N1A N 0.5043(3) 0.10912(13) 0.15472(14) 0.0234(2) Uani 0.9574(19) 1 d . . P A 1
C1A C 0.41533(16) 0.26530(9) 0.31905(11) 0.0265(2) Uani 0.9574(19) 1 d . . P A
1
C2A C 0.54714(19) 0.16411(11) 0.27657(16) 0.0233(3) Uani 0.9574(19) 1 d . . P A
1
H2A H 0.551124 0.096498 0.340451 0.028 Uiso 0.9574(19) 1 calc R U P A 1
C3A C 0.7410(2) 0.21815(12) 0.25863(12) 0.0312(2) Uani 0.9574(19) 1 d D . P A 1
H31A H 0.736403 0.306553 0.232517 0.037 Uiso 0.9574(19) 1 calc R U P A 1
H31B H 0.812653 0.211427 0.336016 0.037 Uiso 0.9574(19) 1 calc R U P A 1
C4A C 0.82058(16) 0.13551(12) 0.15555(14) 0.0325(3) Uani 0.9574(19) 1 d D . P A
1
H4A H 0.922699 0.178319 0.112021 0.039 Uiso 0.9574(19) 1 calc R U P A 1
C5A C 0.6594(2) 0.11544(13) 0.06795(11) 0.0324(3) Uani 0.9574(19) 1 d D . P A 1
H51A H 0.646270 0.185818 0.009190 0.039 Uiso 0.9574(19) 1 calc R U P A 1
H51B H 0.672387 0.036965 0.020424 0.039 Uiso 0.9574(19) 1 calc R U P A 1
O1B O 0.345(4) 0.319(2) 0.369(2) 0.0434(3) Uani 0.0426(19) 1 d . . P A 2
H1B H 0.290382 0.385819 0.353750 0.065 Uiso 0.0426(19) 1 calc R U P A 2
O2B O 0.386(3) 0.3437(18) 0.160(2) 0.0345(2) Uani 0.0426(19) 1 d . . P A 2
O3B O 0.880(3) 0.030(2) 0.150(4) 0.0437(3) Uani 0.0426(19) 1 d . . P A 2
H3B H 0.816597 -0.004730 0.204338 0.065 Uiso 0.0426(19) 1 calc R U P A 2
N1B N 0.511(8) 0.127(4) 0.142(4) 0.0234(2) Uani 0.0426(19) 1 d . . P A 2
C1B C 0.411(4) 0.282(2) 0.278(3) 0.0265(2) Uani 0.0426(19) 1 d . . P A 2
C2B C 0.573(6) 0.182(4) 0.270(5) 0.0233(3) Uani 0.0426(19) 1 d . . P A 2
H2B H 0.576023 0.120626 0.339884 0.028 Uiso 0.0426(19) 1 calc R U P A 2
C3B C 0.741(5) 0.212(3) 0.220(3) 0.0312(2) Uani 0.0426(19) 1 d D . P A 2
H32A H 0.832557 0.206770 0.286936 0.037 Uiso 0.0426(19) 1 calc R U P A 2
H32B H 0.737577 0.298949 0.190617 0.037 Uiso 0.0426(19) 1 calc R U P A 2
C4B C 0.803(4) 0.131(3) 0.115(3) 0.0325(3) Uani 0.0426(19) 1 d D . P A 2
H4B H 0.889730 0.180078 0.062829 0.039 Uiso 0.0426(19) 1 calc R U P A 2
C5B C 0.635(5) 0.104(4) 0.039(3) 0.0324(3) Uani 0.0426(19) 1 d D . P A 2
H52A H 0.618010 0.162649 -0.031355 0.039 Uiso 0.0426(19) 1 calc R U P A 2
H52B H 0.630131 0.016731 0.008387 0.039 Uiso 0.0426(19) 1 calc R U P A 2
O4 O 0.22958(11) 0.05255(8) 0.22321(8) 0.0335(2) Uani 1 1 d . . . . .
C6 C 0.34105(13) 0.05669(8) 0.13540(8) 0.0255(2) Uani 1 1 d . . . . .
C7 C 0.2970(2) 0.00585(12) 0.00814(11) 0.0408(3) Uani 1 1 d . . . . .
H7A H 0.401078 0.017855 -0.047005 0.061 Uiso 0.5 1 calc R U P . .
H7B H 0.269582 -0.083256 0.014536 0.061 Uiso 0.5 1 calc R U P . .
H7C H 0.191929 0.049973 -0.025675 0.061 Uiso 0.5 1 calc R U P . .
H7D H 0.173981 -0.028140 0.008242 0.061 Uiso 0.5 1 calc R U P . .
H7E H 0.305477 0.072971 -0.053298 0.061 Uiso 0.5 1 calc R U P . .
H7F H 0.383130 -0.060259 -0.013088 0.061 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3349(15) . ?
O1A H1A 0.8300 . ?
O2A C1A 1.2033(15) . ?
O3A C4A 1.4224(17) . ?
O3A H3A 0.8300 . ?
N1A C6 1.334(2) . ?
N1A C2A 1.458(3) . ?
N1A C5A 1.465(2) . ?
C1A C2A 1.513(2) . ?
C2A C3A 1.5416(19) . ?
C2A H2A 0.9900 . ?
C3A C4A 1.522(2) . ?
C3A H31A 0.9800 . ?
C3A H31B 0.9800 . ?
C4A C5A 1.5188(19) . ?
C4A H4A 0.9900 . ?
C5A H51A 0.9800 . ?
C5A H51B 0.9800 . ?
O1B C1B 1.15(3) . ?
O1B H1B 0.8300 . ?
O2B C1B 1.43(4) . ?
O3B C4B 1.27(4) . ?
O3B H3B 0.8300 . ?
N1B C5B 1.44(6) . ?
N1B C6 1.45(5) . ?
N1B C2B 1.55(7) . ?
C1B C2B 1.59(6) . ?
C2B C3B 1.38(6) . ?
C2B H2B 0.9900 . ?
C3B C4B 1.47(2) . ?
C3B H32A 0.9800 . ?
C3B H32B 0.9800 . ?
C4B C5B 1.50(2) . ?
C4B H4B 0.9900 . ?
C5B H52A 0.9800 . ?
C5B H52B 0.9800 . ?
O4 C6 1.2421(13) . ?
C6 C7 1.4949(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C7 H7E 0.9700 . ?
C7 H7F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 119.81(14) . . ?
C6 N1A C5A 127.96(15) . . ?
C2A N1A C5A 112.17(14) . . ?
O2A C1A O1A 124.09(11) . . ?
O2A C1A C2A 122.50(12) . . ?
O1A C1A C2A 113.27(11) . . ?
N1A C2A C1A 114.46(14) . . ?
N1A C2A C3A 103.67(12) . . ?
C1A C2A C3A 111.02(10) . . ?
N1A C2A H2A 109.2 . . ?
C1A C2A H2A 109.2 . . ?
C3A C2A H2A 109.2 . . ?
C4A C3A C2A 103.11(11) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.75(11) . . ?
O3A C4A C3A 110.95(12) . . ?
C5A C4A C3A 103.16(9) . . ?
O3A C4A H4A 111.2 . . ?
C5A C4A H4A 111.2 . . ?
C3A C4A H4A 111.2 . . ?
N1A C5A C4A 102.68(11) . . ?
N1A C5A H51A 111.2 . . ?
C4A C5A H51A 111.2 . . ?
N1A C5A H51B 111.2 . . ?
C4A C5A H51B 111.2 . . ?
H51A C5A H51B 109.1 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C5B N1B C6 114(4) . . ?
C5B N1B C2B 124(4) . . ?
C6 N1B C2B 119(3) . . ?
O1B C1B O2B 122(3) . . ?
O1B C1B C2B 126(3) . . ?
O2B C1B C2B 111(3) . . ?
C3B C2B N1B 90(4) . . ?
C3B C2B C1B 122(3) . . ?
N1B C2B C1B 95(4) . . ?
C3B C2B H2B 114.9 . . ?
N1B C2B H2B 114.9 . . ?
C1B C2B H2B 114.9 . . ?
C2B C3B C4B 116(3) . . ?
C2B C3B H32A 108.3 . . ?
C4B C3B H32A 108.3 . . ?
C2B C3B H32B 108.3 . . ?
C4B C3B H32B 108.3 . . ?
H32A C3B H32B 107.4 . . ?
O3B C4B C3B 114(3) . . ?
O3B C4B C5B 111(3) . . ?
C3B C4B C5B 106(2) . . ?
O3B C4B H4B 108.7 . . ?
C3B C4B H4B 108.7 . . ?
C5B C4B H4B 108.7 . . ?
N1B C5B C4B 94(3) . . ?
N1B C5B H52A 113.0 . . ?
C4B C5B H52A 113.0 . . ?
N1B C5B H52B 113.0 . . ?
C4B C5B H52B 113.0 . . ?
H52A C5B H52B 110.4 . . ?
O4 C6 N1A 119.10(11) . . ?
O4 C6 N1B 123.1(19) . . ?
O4 C6 C7 121.97(10) . . ?
N1A C6 C7 118.93(11) . . ?
N1B C6 C7 114.3(19) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -56.70(14) . . . . ?
C5A N1A C2A C1A 125.83(13) . . . . ?
C6 N1A C2A C3A -177.77(11) . . . . ?
C5A N1A C2A C3A 4.75(15) . . . . ?
O2A C1A C2A N1A 151.59(12) . . . . ?
O1A C1A C2A N1A -32.47(13) . . . . ?
O2A C1A C2A C3A -91.49(15) . . . . ?
O1A C1A C2A C3A 84.46(14) . . . . ?
N1A C2A C3A C4A -26.72(13) . . . . ?
C1A C2A C3A C4A -150.09(11) . . . . ?
C2A C3A C4A O3A -77.73(12) . . . . ?
C2A C3A C4A C5A 38.57(11) . . . . ?
C6 N1A C5A C4A -158.05(12) . . . . ?
C2A N1A C5A C4A 19.17(14) . . . . ?
O3A C4A C5A N1A 82.56(13) . . . . ?
C3A C4A C5A N1A -35.29(12) . . . . ?
C5B N1B C2B C3B 11(5) . . . . ?
C6 N1B C2B C3B 170(4) . . . . ?
C5B N1B C2B C1B 134(4) . . . . ?
C6 N1B C2B C1B -68(4) . . . . ?
O1B C1B C2B C3B -117(5) . . . . ?
O2B C1B C2B C3B 49(5) . . . . ?
O1B C1B C2B N1B 150(3) . . . . ?
O2B C1B C2B N1B -44(3) . . . . ?
N1B C2B C3B C4B -28(4) . . . . ?
C1B C2B C3B C4B -123(4) . . . . ?
C2B C3B C4B O3B -84(4) . . . . ?
C2B C3B C4B C5B 38(4) . . . . ?
C6 N1B C5B C4B -151(3) . . . . ?
C2B N1B C5B C4B 8(5) . . . . ?
O3B C4B C5B N1B 101(3) . . . . ?
C3B C4B C5B N1B -23(4) . . . . ?
C2A N1A C6 O4 -1.97(17) . . . . ?
C5A N1A C6 O4 175.06(12) . . . . ?
C2A N1A C6 C7 177.38(11) . . . . ?
C5A N1A C6 C7 -5.59(19) . . . . ?
C5B N1B C6 O4 171(2) . . . . ?
C2B N1B C6 O4 10(5) . . . . ?
C5B N1B C6 C7 -18(4) . . . . ?
C2B N1B C6 C7 -179(3) . . . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_310Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966602'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_310Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.954 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_310Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3119(18)
_cell_length_b                   10.676(10)
_cell_length_c                   10.792(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     842.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    310(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5876
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      310(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5256
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.123
_diffrn_reflns_theta_max         28.569
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             2712
_reflns_number_gt                2642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_max     0.741
_reflns_Friedel_fraction_full    0.911

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.1064P)²+0.0067P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 970 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2712
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.3458(3) 0.32990(14) 0.2225(2) 0.0520(4) Uani 0.847(4) 1 d . . P A 1
H1A H 0.309367 0.397391 0.249095 0.078 Uiso 0.847(4) 1 calc R U P A 1
O2A O 0.3833(4) 0.28365(19) 0.42285(19) 0.0669(6) Uani 0.847(4) 1 d . . P A 1
O3A O 0.8754(3) 0.0156(2) 0.2098(3) 0.0684(7) Uani 0.847(4) 1 d . . P A 1
H3A H 0.881167 -0.035931 0.153589 0.103 Uiso 0.847(4) 1 calc R U P A 1
N1A N 0.5035(5) 0.1076(3) 0.15427(15) 0.0346(4) Uani 0.847(4) 1 d . . P A 1
C1A C 0.4129(3) 0.26243(14) 0.31530(16) 0.0404(4) Uani 0.847(4) 1 d . . P A 1
C2A C 0.5432(8) 0.1631(4) 0.2755(2) 0.0356(5) Uani 0.847(4) 1 d . . P A 1
H2A H 0.543994 0.096456 0.337928 0.043 Uiso 0.847(4) 1 calc R U P A 1
C3A C 0.7388(4) 0.2155(2) 0.2622(2) 0.0474(5) Uani 0.847(4) 1 d . . P A 1
H31A H 0.736667 0.303070 0.238184 0.057 Uiso 0.847(4) 1 calc R U P A 1
H31B H 0.806449 0.207084 0.339059 0.057 Uiso 0.847(4) 1 calc R U P A 1
C4A C 0.8225(4) 0.1346(3) 0.1602(3) 0.0516(6) Uani 0.847(4) 1 d . . P A 1
H4A H 0.925389 0.176859 0.119714 0.062 Uiso 0.847(4) 1 calc R U P A 1
C5A C 0.6635(5) 0.1161(3) 0.0720(2) 0.0514(5) Uani 0.847(4) 1 d . . P A 1
H51A H 0.652152 0.186484 0.015638 0.062 Uiso 0.847(4) 1 calc R U P A 1
H51B H 0.678219 0.039883 0.024093 0.062 Uiso 0.847(4) 1 calc R U P A 1
O1B O 0.3410(18) 0.3146(12) 0.3702(11) 0.066(3) Uani 0.153(4) 1 d . . P A 2
H1B H 0.283715 0.380342 0.364282 0.099 Uiso 0.153(4) 1 calc R U P A 2
O2B O 0.376(2) 0.3385(12) 0.1639(12) 0.077(4) Uani 0.153(4) 1 d . . P A 2
O3B O 0.8737(19) 0.0206(13) 0.1560(18) 0.0684(7) Uani 0.153(4) 1 d . . P A 2
H3B H 0.867513 0.013175 0.231548 0.103 Uiso 0.153(4) 1 calc R U P A 2
N1B N 0.515(4) 0.110(2) 0.1320(14) 0.0346(4) Uani 0.153(4) 1 d . . P A 2
C1B C 0.4081(16) 0.2843(9) 0.2619(11) 0.0404(4) Uani 0.153(4) 1 d . . P A 2
C2B C 0.549(5) 0.162(3) 0.255(2) 0.0356(5) Uani 0.153(4) 1 d . . P A 2
H2B H 0.540455 0.102328 0.323427 0.043 Uiso 0.153(4) 1 calc R U P A 2
C3B C 0.740(3) 0.2065(16) 0.2244(15) 0.0474(5) Uani 0.153(4) 1 d . . P A 2
H32A H 0.738077 0.294239 0.201042 0.057 Uiso 0.153(4) 1 calc R U P A 2
H32B H 0.819531 0.196560 0.295585 0.057 Uiso 0.153(4) 1 calc R U P A 2
C4B C 0.803(3) 0.1306(19) 0.1226(19) 0.0516(6) Uani 0.153(4) 1 d . . P A 2
H4B H 0.896712 0.177629 0.077268 0.062 Uiso 0.153(4) 1 calc R U P A 2
C5B C 0.646(4) 0.112(2) 0.0406(14) 0.0514(5) Uani 0.153(4) 1 d . . P A 2
H52A H 0.629100 0.181028 -0.016704 0.062 Uiso 0.153(4) 1 calc R U P A 2
H52B H 0.652491 0.033565 -0.004582 0.062 Uiso 0.153(4) 1 calc R U P A 2
O4 O 0.22975(15) 0.04861(12) 0.21699(13) 0.0523(4) Uani 1 1 d . . . . .
C6 C 0.34249(18) 0.05405(11) 0.13131(12) 0.0395(3) Uani 1 1 d . . . . .
C7 C 0.3002(4) 0.00364(19) 0.00563(18) 0.0651(6) Uani 1 1 d . . . . .
H7A H 0.403399 0.016262 -0.047889 0.098 Uiso 0.5 1 calc R U P . .
H7B H 0.274123 -0.084289 0.011566 0.098 Uiso 0.5 1 calc R U P . .
H7C H 0.195732 0.046507 -0.027657 0.098 Uiso 0.5 1 calc R U P . .
H7D H 0.178770 -0.030609 0.005236 0.098 Uiso 0.5 1 calc R U P . .
H7E H 0.308047 0.069943 -0.054219 0.098 Uiso 0.5 1 calc R U P . .
H7F H 0.386437 -0.060854 -0.014996 0.098 Uiso 0.5 1 calc R U P . .


_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 C1A 1.327(2) . ?
O1A H1A 0.8200 . ?
O2A C1A 1.202(2) . ?
O3A C4A 1.431(3) . ?
O3A H3A 0.8200 . ?
N1A C6 1.332(4) . ?
N1A C2A 1.465(4) . ?
N1A C5A 1.472(4) . ?
C1A C2A 1.489(5) . ?
C2A C3A 1.543(6) . ?
C2A H2A 0.9800 . ?
C3A C4A 1.527(4) . ?
C3A H31A 0.9700 . ?
C3A H31B 0.9700 . ?
C4A C5A 1.516(4) . ?
C4A H4A 0.9800 . ?
C5A H51A 0.9700 . ?
C5A H51B 0.9700 . ?
O1B C1B 1.308(14) . ?
O1B H1B 0.8200 . ?
O2B C1B 1.228(16) . ?
O3B C4B 1.33(2) . ?
O3B H3B 0.8200 . ?
N1B C5B 1.37(3) . ?
N1B C6 1.39(3) . ?
N1B C2B 1.46(3) . ?
C1B C2B 1.67(3) . ?
C2B C3B 1.51(4) . ?
C2B H2B 0.9800 . ?
C3B C4B 1.44(3) . ?
C3B H32A 0.9700 . ?
C3B H32B 0.9700 . ?
C4B C5B 1.46(3) . ?
C4B H4B 0.9800 . ?
C5B H52A 0.9700 . ?
C5B H52B 0.9700 . ?
O4 C6 1.240(2) . ?
C6 C7 1.492(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C7 H7F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 121.0(3) . . ?
C6 N1A C5A 128.1(2) . . ?
C2A N1A C5A 110.9(3) . . ?
O2A C1A O1A 124.0(2) . . ?
O2A C1A C2A 121.9(2) . . ?
O1A C1A C2A 113.91(17) . . ?
N1A C2A C1A 114.8(3) . . ?
N1A C2A C3A 104.3(3) . . ?
C1A C2A C3A 111.2(3) . . ?
N1A C2A H2A 108.8 . . ?
C1A C2A H2A 108.8 . . ?
C3A C2A H2A 108.8 . . ?
C4A C3A C2A 103.5(2) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.0 . . ?
O3A C4A C5A 109.0(2) . . ?
O3A C4A C3A 109.9(2) . . ?
C5A C4A C3A 102.6(2) . . ?
O3A C4A H4A 111.6 . . ?
C5A C4A H4A 111.6 . . ?
C3A C4A H4A 111.6 . . ?
N1A C5A C4A 103.8(2) . . ?
N1A C5A H51A 111.0 . . ?
C4A C5A H51A 111.0 . . ?
N1A C5A H51B 111.0 . . ?
C4A C5A H51B 111.0 . . ?
H51A C5A H51B 109.0 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C5B N1B C6 129.2(17) . . ?
C5B N1B C2B 122(3) . . ?
C6 N1B C2B 108.9(18) . . ?
O2B C1B O1B 125.5(13) . . ?
O2B C1B C2B 116.6(12) . . ?
O1B C1B C2B 117.9(13) . . ?
N1B C2B C3B 94.8(18) . . ?
N1B C2B C1B 104(2) . . ?
C3B C2B C1B 109.5(19) . . ?
N1B C2B H2B 115.5 . . ?
C3B C2B H2B 115.5 . . ?
C1B C2B H2B 115.5 . . ?
C4B C3B C2B 106.4(16) . . ?
C4B C3B H32A 110.4 . . ?
C2B C3B H32A 110.4 . . ?
C4B C3B H32B 110.4 . . ?
C2B C3B H32B 110.4 . . ?
H32A C3B H32B 108.6 . . ?
O3B C4B C3B 114.4(17) . . ?
O3B C4B C5B 110.4(18) . . ?
C3B C4B C5B 106.6(17) . . ?
O3B C4B H4B 108.4 . . ?
C3B C4B H4B 108.4 . . ?
C5B C4B H4B 108.4 . . ?
N1B C5B C4B 96.6(15) . . ?
N1B C5B H52A 112.4 . . ?
C4B C5B H52A 112.4 . . ?
N1B C5B H52B 112.4 . . ?
C4B C5B H52B 112.4 . . ?
H52A C5B H52B 110.0 . . ?
O4 C6 N1A 117.96(13) . . ?
O4 C6 N1B 128.1(7) . . ?
O4 C6 C7 121.55(15) . . ?
N1A C6 C7 120.49(16) . . ?
N1B C6 C7 110.3(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -57.2(4) . . . . ?
C5A N1A C2A C1A 125.3(3) . . . . ?
C6 N1A C2A C3A -179.1(3) . . . . ?
C5A N1A C2A C3A 3.3(4) . . . . ?
O2A C1A C2A N1A 152.1(3) . . . . ?
O1A C1A C2A N1A -32.9(4) . . . . ?
O2A C1A C2A C3A -89.8(3) . . . . ?
O1A C1A C2A C3A 85.2(2) . . . . ?
N1A C2A C3A C4A -25.5(3) . . . . ?
C1A C2A C3A C4A -149.7(2) . . . . ?
C2A C3A C4A O3A -78.3(3) . . . . ?
C2A C3A C4A C5A 37.7(3) . . . . ?
C6 N1A C5A C4A -157.0(3) . . . . ?
C2A N1A C5A C4A 20.4(4) . . . . ?
O3A C4A C5A N1A 81.0(3) . . . . ?
C3A C4A C5A N1A -35.6(3) . . . . ?
C5B N1B C2B C3B 2(3) . . . . ?
C6 N1B C2B C3B 177.6(16) . . . . ?
C5B N1B C2B C1B 113(2) . . . . ?
C6 N1B C2B C1B -71(2) . . . . ?
O2B C1B C2B N1B -32(3) . . . . ?
O1B C1B C2B N1B 148.3(17) . . . . ?
O2B C1B C2B C3B 69(2) . . . . ?
O1B C1B C2B C3B -111.4(15) . . . . ?
N1B C2B C3B C4B -24(2) . . . . ?
C1B C2B C3B C4B -130.0(16) . . . . ?
C2B C3B C4B O3B -84(2) . . . . ?
C2B C3B C4B C5B 39(2) . . . . ?
C6 N1B C5B C4B -155(2) . . . . ?
C2B N1B C5B C4B 19(3) . . . . ?
O3B C4B C5B N1B 91(2) . . . . ?
C3B C4B C5B N1B -33(2) . . . . ?
C2A N1A C6 O4 -2.5(4) . . . . ?
C5A N1A C6 O4 174.6(3) . . . . ?
C2A N1A C6 C7 176.9(3) . . . . ?
C5A N1A C6 C7 -6.0(4) . . . . ?
C5B N1B C6 O4 176.5(17) . . . . ?
C2B N1B C6 O4 1(2) . . . . ?
C5B N1B C6 C7 -7(3) . . . . ?
C2B N1B C6 C7 178.1(15) . . . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.071

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

data_150Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966599'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_150Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_150Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3148(14)
_cell_length_b                   10.583(4)
_cell_length_c                   10.6112(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     821.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5214
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.146
_diffrn_reflns_theta_max         28.559
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             2675
_reflns_number_gt                2675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_max     0.767
_reflns_Friedel_fraction_full    0.912

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0405P)²+0.0374P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1026 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2675
_refine_ls_number_parameters     140
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_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 0.34617(12) 0.33271(7) 0.22469(8) 0.02498(18) Uani 0.9695(17) 1 d D . P A
1
H1A H 0.258584 0.376651 0.251150 0.037 Uiso 0.9695(17) 1 calc R U P A 1
O2A O 0.38701(14) 0.28781(8) 0.42983(8) 0.0315(2) Uani 0.9695(17) 1 d D . P A 1
O3A O 0.87687(12) 0.01677(8) 0.20334(12) 0.0316(2) Uani 0.9695(17) 1 d D . P A
1
H3A H 0.990447 0.017277 0.214999 0.047 Uiso 0.9695(17) 1 calc R U P A 1
N1A N 0.50488(17) 0.11020(10) 0.15481(12) 0.01741(19) Uani 0.9695(17) 1 d D . P
A 1
C1A C 0.41622(13) 0.26609(8) 0.31969(9) 0.01950(17) Uani 0.9695(17) 1 d D . P A
1
C2A C 0.54964(17) 0.16484(10) 0.27748(8) 0.0176(2) Uani 0.9695(17) 1 d D . P A
1
H2A H 0.554607 0.096277 0.342240 0.021 Uiso 0.9695(17) 1 calc R U P A 1
C3A C 0.74230(17) 0.21920(12) 0.25750(10) 0.0233(2) Uani 0.9695(17) 1 d D . P A
1
H31A H 0.736769 0.308627 0.230398 0.028 Uiso 0.9695(17) 1 calc R U P A 1
H31B H 0.816088 0.213151 0.335479 0.028 Uiso 0.9695(17) 1 calc R U P A 1
C4A C 0.82092(14) 0.13553(9) 0.15369(12) 0.0238(2) Uani 0.9695(17) 1 d D . P A
1
H4A H 0.923691 0.178606 0.108778 0.029 Uiso 0.9695(17) 1 calc R U P A 1
C5A C 0.65884(17) 0.11499(13) 0.06675(10) 0.0239(2) Uani 0.9695(17) 1 d D . P A
1
H51A H 0.645381 0.185724 0.006409 0.029 Uiso 0.9695(17) 1 calc R U P A 1
H51B H 0.670801 0.034832 0.019361 0.029 Uiso 0.9695(17) 1 calc R U P A 1
O1B O 0.337(5) 0.308(3) 0.375(2) 0.0315(2) Uani 0.0305(17) 1 d D . P A 2
H1B H 0.278609 0.376378 0.369046 0.047 Uiso 0.0305(17) 1 calc R U P A 2
O2B O 0.387(4) 0.342(2) 0.166(2) 0.02498(18) Uani 0.0305(17) 1 d D . P A 2
O3B O 0.888(4) 0.022(3) 0.152(4) 0.0316(2) Uani 0.0305(17) 1 d D . P A 2
H3B H 0.823910 -0.012124 0.207382 0.047 Uiso 0.0305(17) 1 calc R U P A 2
N1B N 0.499(6) 0.090(4) 0.148(4) 0.01741(19) Uani 0.0305(17) 1 d D . P A 2
C1B C 0.413(4) 0.283(2) 0.266(2) 0.01950(17) Uani 0.0305(17) 1 d D . P A 2
C2B C 0.544(5) 0.170(3) 0.256(3) 0.0176(2) Uani 0.0305(17) 1 d D . P A 2
H2B H 0.542072 0.118996 0.335424 0.021 Uiso 0.0305(17) 1 calc R U P A 2
C3B C 0.740(5) 0.214(4) 0.226(4) 0.0233(2) Uani 0.0305(17) 1 d D . P A 2
H32A H 0.741436 0.304978 0.206101 0.028 Uiso 0.0305(17) 1 calc R U P A 2
H32B H 0.820869 0.199070 0.299889 0.028 Uiso 0.0305(17) 1 calc R U P A 2
C4B C 0.806(4) 0.137(3) 0.114(3) 0.0238(2) Uani 0.0305(17) 1 d D . P A 2
H4B H 0.890058 0.188019 0.060174 0.029 Uiso 0.0305(17) 1 calc R U P A 2
C5B C 0.632(5) 0.106(5) 0.044(3) 0.0239(2) Uani 0.0305(17) 1 d D . P A 2
H52A H 0.595180 0.175240 -0.012707 0.029 Uiso 0.0305(17) 1 calc R U P A 2
H52B H 0.644825 0.026879 -0.004887 0.029 Uiso 0.0305(17) 1 calc R U P A 2
O4 O 0.22984(10) 0.05369(7) 0.22499(7) 0.02448(17) Uani 1 1 d . . . . .
C6 C 0.34087(12) 0.05716(8) 0.13633(8) 0.01875(17) Uani 1 1 d . . . . .
C7 C 0.29607(17) 0.00577(10) 0.00861(10) 0.0299(2) Uani 1 1 d . . . . .
H7A H 0.166949 -0.018779 0.005958 0.045 Uiso 0.5 1 calc R U P . .
H7B H 0.319330 0.070702 -0.055253 0.045 Uiso 0.5 1 calc R U P . .
H7C H 0.372611 -0.068273 -0.008511 0.045 Uiso 0.5 1 calc R U P . .
H7D H 0.405644 0.007879 -0.044496 0.045 Uiso 0.5 1 calc R U P . .
H7E H 0.253263 -0.081602 0.016715 0.045 Uiso 0.5 1 calc R U P . .
H7F H 0.199983 0.057373 -0.030026 0.045 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3326(12) . ?
O1A H1A 0.8400 . ?
O2A C1A 1.2102(12) . ?
O3A C4A 1.4230(13) . ?
O3A H3A 0.8400 . ?
N1A C6 1.3390(14) . ?
N1A C2A 1.4615(14) . ?
N1A C5A 1.4642(13) . ?
C1A C2A 1.5170(14) . ?
C2A C3A 1.5369(14) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.5258(17) . ?
C3A H31A 0.9900 . ?
C3A H31B 0.9900 . ?
C4A C5A 1.5178(15) . ?
C4A H4A 1.0000 . ?
C5A H51A 0.9900 . ?
C5A H51B 0.9900 . ?
O1B C1B 1.31(2) . ?
O1B H1B 0.8400 . ?
O2B C1B 1.25(2) . ?
O3B C4B 1.41(2) . ?
O3B H3B 0.8400 . ?
N1B C6 1.21(4) . ?
N1B C2B 1.46(2) . ?
N1B C5B 1.48(2) . ?
C1B C2B 1.54(2) . ?
C2B C3B 1.54(2) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.52(2) . ?
C3B H32A 0.9900 . ?
C3B H32B 0.9900 . ?
C4B C5B 1.51(2) . ?
C4B H4B 1.0000 . ?
C5B H52A 0.9900 . ?
C5B H52B 0.9900 . ?
O4 C6 1.2434(12) . ?
C6 C7 1.4966(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 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
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 119.80(10) . . ?
C6 N1A C5A 127.60(10) . . ?
C2A N1A C5A 112.48(9) . . ?
O2A C1A O1A 124.21(9) . . ?
O2A C1A C2A 122.20(9) . . ?
O1A C1A C2A 113.44(8) . . ?
N1A C2A C1A 113.47(9) . . ?
N1A C2A C3A 103.33(8) . . ?
C1A C2A C3A 111.49(9) . . ?
N1A C2A H2A 109.5 . . ?
C1A C2A H2A 109.5 . . ?
C3A C2A H2A 109.5 . . ?
C4A C3A C2A 103.18(8) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.85(9) . . ?
O3A C4A C3A 110.71(10) . . ?
C5A C4A C3A 103.15(8) . . ?
O3A C4A H4A 111.3 . . ?
C5A C4A H4A 111.3 . . ?
C3A C4A H4A 111.3 . . ?
N1A C5A C4A 102.58(9) . . ?
N1A C5A H51A 111.3 . . ?
C4A C5A H51A 111.3 . . ?
N1A C5A H51B 111.3 . . ?
C4A C5A H51B 111.3 . . ?
H51A C5A H51B 109.2 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C6 N1B C2B 118(3) . . ?
C6 N1B C5B 126(3) . . ?
C2B N1B C5B 112(2) . . ?
O2B C1B O1B 126(2) . . ?
O2B C1B C2B 115(2) . . ?
O1B C1B C2B 119(2) . . ?
N1B C2B C1B 111(3) . . ?
N1B C2B C3B 103(2) . . ?
C1B C2B C3B 111(3) . . ?
N1B C2B H2B 110.4 . . ?
C1B C2B H2B 110.4 . . ?
C3B C2B H2B 110.4 . . ?
C4B C3B C2B 107.0(19) . . ?
C4B C3B H32A 110.3 . . ?
C2B C3B H32A 110.3 . . ?
C4B C3B H32B 110.3 . . ?
C2B C3B H32B 110.3 . . ?
H32A C3B H32B 108.6 . . ?
O3B C4B C5B 108(3) . . ?
O3B C4B C3B 112(3) . . ?
C5B C4B C3B 104(2) . . ?
O3B C4B H4B 111.0 . . ?
C5B C4B H4B 111.0 . . ?
C3B C4B H4B 111.0 . . ?
N1B C5B C4B 102(2) . . ?
N1B C5B H52A 111.3 . . ?
C4B C5B H52A 111.3 . . ?
N1B C5B H52B 111.3 . . ?
C4B C5B H52B 111.3 . . ?
H52A C5B H52B 109.2 . . ?
N1B C6 O4 123.6(19) . . ?
O4 C6 N1A 119.13(9) . . ?
N1B C6 C7 113.9(18) . . ?
O4 C6 C7 122.10(9) . . ?
N1A C6 C7 118.76(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -56.86(15) . . . . ?
C5A N1A C2A C1A 126.69(11) . . . . ?
C6 N1A C2A C3A -177.75(11) . . . . ?
C5A N1A C2A C3A 5.81(13) . . . . ?
O2A C1A C2A N1A 151.72(10) . . . . ?
O1A C1A C2A N1A -32.60(13) . . . . ?
O2A C1A C2A C3A -92.10(12) . . . . ?
O1A C1A C2A C3A 83.58(10) . . . . ?
N1A C2A C3A C4A -27.44(11) . . . . ?
C1A C2A C3A C4A -149.67(8) . . . . ?
C2A C3A C4A O3A -77.40(10) . . . . ?
C2A C3A C4A C5A 38.90(10) . . . . ?
C6 N1A C5A C4A -157.82(13) . . . . ?
C2A N1A C5A C4A 18.29(13) . . . . ?
O3A C4A C5A N1A 82.78(11) . . . . ?
C3A C4A C5A N1A -34.83(11) . . . . ?
C6 N1B C2B C1B -50(5) . . . . ?
C5B N1B C2B C1B 106(4) . . . . ?
C6 N1B C2B C3B -169(4) . . . . ?
C5B N1B C2B C3B -13(5) . . . . ?
O2B C1B C2B N1B -48(4) . . . . ?
O1B C1B C2B N1B 132(3) . . . . ?
O2B C1B C2B C3B 66(4) . . . . ?
O1B C1B C2B C3B -114(3) . . . . ?
N1B C2B C3B C4B -10(4) . . . . ?
C1B C2B C3B C4B -129(3) . . . . ?
C2B C3B C4B O3B -88(3) . . . . ?
C2B C3B C4B C5B 28(4) . . . . ?
C6 N1B C5B C4B -176(4) . . . . ?
C2B N1B C5B C4B 30(5) . . . . ?
O3B C4B C5B N1B 84(4) . . . . ?
C3B C4B C5B N1B -34(4) . . . . ?
C2B N1B C6 O4 -22(6) . . . . ?
C5B N1B C6 O4 -175(4) . . . . ?
C2B N1B C6 C7 165(3) . . . . ?
C5B N1B C6 C7 12(6) . . . . ?
C2A N1A C6 O4 -1.04(16) . . . . ?
C5A N1A C6 O4 174.81(12) . . . . ?
C2A N1A C6 C7 177.97(10) . . . . ?
C5A N1A C6 C7 -6.18(18) . . . . ?

_refine_diff_density_max         0.173
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_110Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966600'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_110Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.957 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_110Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3170(10)
_cell_length_b                   10.562(8)
_cell_length_c                   10.593(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     818.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5235
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.151
_diffrn_reflns_theta_max         28.557
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             2687
_reflns_number_gt                2686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_max     0.780
_reflns_Friedel_fraction_full    0.928

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0454P)²+0.0370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1039 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2687
_refine_ls_number_parameters     140
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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 0.34613(11) 0.33298(6) 0.22480(7) 0.0173(3) Uani 0.9694(15) 1 d D . P A 1
H1A H 0.298930 0.399739 0.252996 0.026 Uiso 0.9694(15) 1 calc R U P A 1
O2A O 0.38750(13) 0.28817(8) 0.43040(7) 0.0232(2) Uani 0.9694(15) 1 d D . P A 1
O3A O 0.87734(10) 0.01666(7) 0.20287(10) 0.0228(3) Uani 0.9694(15) 1 d D . P A
1
H3A H 0.990896 0.017225 0.214507 0.034 Uiso 0.9694(15) 1 calc R U P A 1
N1A N 0.50540(17) 0.10997(12) 0.15494(13) 0.0108(3) Uani 0.9694(15) 1 d D . P A
1
C1A C 0.41666(12) 0.26641(8) 0.31990(8) 0.0131(2) Uani 0.9694(15) 1 d D . P A 1
C2A C 0.55042(16) 0.16496(10) 0.27755(8) 0.0114(2) Uani 0.9694(15) 1 d D . P A
1
H2A H 0.555822 0.096387 0.342539 0.014 Uiso 0.9694(15) 1 calc R U P A 1
C3A C 0.74287(16) 0.21965(11) 0.25707(9) 0.0162(3) Uani 0.9694(15) 1 d D . P A
1
H31A H 0.737006 0.309189 0.229718 0.019 Uiso 0.9694(15) 1 calc R U P A 1
H31B H 0.816952 0.213869 0.335062 0.019 Uiso 0.9694(15) 1 calc R U P A 1
C4A C 0.82123(13) 0.13566(9) 0.15314(11) 0.0167(2) Uani 0.9694(15) 1 d D . P A
1
H4A H 0.923834 0.178777 0.107974 0.020 Uiso 0.9694(15) 1 calc R U P A 1
C5A C 0.65874(15) 0.11491(11) 0.06612(10) 0.0168(3) Uani 0.9694(15) 1 d D . P A
1
H51A H 0.644831 0.185805 0.005742 0.020 Uiso 0.9694(15) 1 calc R U P A 1
H51B H 0.670617 0.034610 0.018615 0.020 Uiso 0.9694(15) 1 calc R U P A 1
O1B O 0.345(4) 0.320(2) 0.375(2) 0.0232(2) Uani 0.0306(15) 1 d D . P A 2
H1B H 0.286308 0.387724 0.366041 0.035 Uiso 0.0306(15) 1 calc R U P A 2
O2B O 0.383(3) 0.342(2) 0.166(2) 0.0173(3) Uani 0.0306(15) 1 d D . P A 2
O3B O 0.889(4) 0.026(2) 0.144(4) 0.0228(3) Uani 0.0306(15) 1 d D . P A 2
H3B H 0.829108 -0.012449 0.200331 0.034 Uiso 0.0306(15) 1 calc R U P A 2
N1B N 0.492(6) 0.094(5) 0.148(5) 0.0108(3) Uani 0.0306(15) 1 d D . P A 2
C1B C 0.410(4) 0.285(2) 0.267(2) 0.0131(2) Uani 0.0306(15) 1 d D . P A 2
C2B C 0.540(5) 0.171(3) 0.258(3) 0.0114(2) Uani 0.0306(15) 1 d D . P A 2
H2B H 0.535714 0.119124 0.336537 0.014 Uiso 0.0306(15) 1 calc R U P A 2
C3B C 0.736(5) 0.213(4) 0.229(4) 0.0162(3) Uani 0.0306(15) 1 d D . P A 2
H32A H 0.739112 0.305250 0.210836 0.019 Uiso 0.0306(15) 1 calc R U P A 2
H32B H 0.816199 0.196335 0.302243 0.019 Uiso 0.0306(15) 1 calc R U P A 2
C4B C 0.803(4) 0.141(3) 0.116(3) 0.0167(2) Uani 0.0306(15) 1 d D . P A 2
H4B H 0.882064 0.194743 0.061132 0.020 Uiso 0.0306(15) 1 calc R U P A 2
C5B C 0.629(4) 0.102(5) 0.047(3) 0.0168(3) Uani 0.0306(15) 1 d D . P A 2
H52A H 0.594143 0.166066 -0.016576 0.020 Uiso 0.0306(15) 1 calc R U P A 2
H52B H 0.644921 0.019076 0.004686 0.020 Uiso 0.0306(15) 1 calc R U P A 2
O4 O 0.22978(10) 0.05396(6) 0.22548(7) 0.01780(19) Uani 1 1 d . . . . .
C6 C 0.34079(12) 0.05726(7) 0.13638(8) 0.0130(2) Uani 1 1 d . . . . .
C7 C 0.29540(15) 0.00587(9) 0.00871(9) 0.0220(2) Uani 1 1 d . . . . .
H7A H 0.167740 -0.022168 0.007500 0.033 Uiso 0.5 1 calc R U P . .
H7B H 0.313188 0.072111 -0.054898 0.033 Uiso 0.5 1 calc R U P . .
H7C H 0.375518 -0.066029 -0.010190 0.033 Uiso 0.5 1 calc R U P . .
H7D H 0.403224 0.011444 -0.045892 0.033 Uiso 0.5 1 calc R U P . .
H7E H 0.257776 -0.082835 0.016506 0.033 Uiso 0.5 1 calc R U P . .
H7F H 0.195446 0.055305 -0.028202 0.033 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3325(11) . ?
O1A H1A 0.8400 . ?
O2A C1A 1.2119(12) . ?
O3A C4A 1.4234(14) . ?
O3A H3A 0.8400 . ?
N1A C6 1.3414(13) . ?
N1A C2A 1.4605(14) . ?
N1A C5A 1.4652(13) . ?
C1A C2A 1.5190(14) . ?
C2A C3A 1.5374(14) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.5257(16) . ?
C3A H31A 0.9900 . ?
C3A H31B 0.9900 . ?
C4A C5A 1.5203(15) . ?
C4A H4A 1.0000 . ?
C5A H51A 0.9900 . ?
C5A H51B 0.9900 . ?
O1B C1B 1.29(2) . ?
O1B H1B 0.8400 . ?
O2B C1B 1.25(2) . ?
O3B C4B 1.40(2) . ?
O3B H3B 0.8400 . ?
N1B C6 1.18(4) . ?
N1B C2B 1.46(2) . ?
N1B C5B 1.47(2) . ?
C1B C2B 1.54(2) . ?
C2B C3B 1.54(2) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.50(2) . ?
C3B H32A 0.9900 . ?
C3B H32B 0.9900 . ?
C4B C5B 1.52(2) . ?
C4B H4B 1.0000 . ?
C5B H52A 0.9900 . ?
C5B H52B 0.9900 . ?
O4 C6 1.2457(12) . ?
C6 C7 1.4946(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 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
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 119.86(10) . . ?
C6 N1A C5A 127.46(10) . . ?
C2A N1A C5A 112.59(9) . . ?
O2A C1A O1A 124.19(9) . . ?
O2A C1A C2A 122.17(8) . . ?
O1A C1A C2A 113.49(8) . . ?
N1A C2A C1A 113.45(9) . . ?
N1A C2A C3A 103.33(8) . . ?
C1A C2A C3A 111.52(9) . . ?
N1A C2A H2A 109.5 . . ?
C1A C2A H2A 109.5 . . ?
C3A C2A H2A 109.5 . . ?
C4A C3A C2A 103.15(8) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.82(8) . . ?
O3A C4A C3A 110.78(9) . . ?
C5A C4A C3A 103.15(8) . . ?
O3A C4A H4A 111.3 . . ?
C5A C4A H4A 111.3 . . ?
C3A C4A H4A 111.3 . . ?
N1A C5A C4A 102.39(9) . . ?
N1A C5A H51A 111.3 . . ?
C4A C5A H51A 111.3 . . ?
N1A C5A H51B 111.3 . . ?
C4A C5A H51B 111.3 . . ?
H51A C5A H51B 109.2 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C6 N1B C2B 119(3) . . ?
C6 N1B C5B 126(3) . . ?
C2B N1B C5B 113(2) . . ?
O2B C1B O1B 124(2) . . ?
O2B C1B C2B 115(2) . . ?
O1B C1B C2B 121(2) . . ?
N1B C2B C1B 110(3) . . ?
N1B C2B C3B 103(2) . . ?
C1B C2B C3B 111(3) . . ?
N1B C2B H2B 110.7 . . ?
C1B C2B H2B 110.7 . . ?
C3B C2B H2B 110.7 . . ?
C4B C3B C2B 108.2(19) . . ?
C4B C3B H32A 110.1 . . ?
C2B C3B H32A 110.1 . . ?
C4B C3B H32B 110.1 . . ?
C2B C3B H32B 110.1 . . ?
H32A C3B H32B 108.4 . . ?
O3B C4B C3B 115(3) . . ?
O3B C4B C5B 104(3) . . ?
C3B C4B C5B 104(2) . . ?
O3B C4B H4B 111.0 . . ?
C3B C4B H4B 111.0 . . ?
C5B C4B H4B 111.0 . . ?
N1B C5B C4B 104(2) . . ?
N1B C5B H52A 111.0 . . ?
C4B C5B H52A 111.0 . . ?
N1B C5B H52B 111.0 . . ?
C4B C5B H52B 111.0 . . ?
H52A C5B H52B 109.0 . . ?
N1B C6 O4 123(2) . . ?
O4 C6 N1A 119.08(9) . . ?
N1B C6 C7 115.0(19) . . ?
O4 C6 C7 122.04(8) . . ?
N1A C6 C7 118.87(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -56.37(17) . . . . ?
C5A N1A C2A C1A 126.60(12) . . . . ?
C6 N1A C2A C3A -177.27(12) . . . . ?
C5A N1A C2A C3A 5.70(14) . . . . ?
O2A C1A C2A N1A 151.57(10) . . . . ?
O1A C1A C2A N1A -32.66(13) . . . . ?
O2A C1A C2A C3A -92.26(11) . . . . ?
O1A C1A C2A C3A 83.51(9) . . . . ?
N1A C2A C3A C4A -27.47(11) . . . . ?
C1A C2A C3A C4A -149.67(8) . . . . ?
C2A C3A C4A O3A -77.27(9) . . . . ?
C2A C3A C4A C5A 39.03(9) . . . . ?
C6 N1A C5A C4A -158.31(14) . . . . ?
C2A N1A C5A C4A 18.44(14) . . . . ?
O3A C4A C5A N1A 82.70(11) . . . . ?
C3A C4A C5A N1A -34.99(11) . . . . ?
C6 N1B C2B C1B -54(6) . . . . ?
C5B N1B C2B C1B 110(4) . . . . ?
C6 N1B C2B C3B -173(5) . . . . ?
C5B N1B C2B C3B -9(5) . . . . ?
O2B C1B C2B N1B -46(4) . . . . ?
O1B C1B C2B N1B 138(3) . . . . ?
O2B C1B C2B C3B 68(3) . . . . ?
O1B C1B C2B C3B -108(3) . . . . ?
N1B C2B C3B C4B -10(4) . . . . ?
C1B C2B C3B C4B -128(3) . . . . ?
C2B C3B C4B O3B -90(3) . . . . ?
C2B C3B C4B C5B 24(4) . . . . ?
C6 N1B C5B C4B -174(5) . . . . ?
C2B N1B C5B C4B 24(5) . . . . ?
O3B C4B C5B N1B 93(4) . . . . ?
C3B C4B C5B N1B -28(4) . . . . ?
C2B N1B C6 O4 -18(7) . . . . ?
C5B N1B C6 O4 -179(4) . . . . ?
C2B N1B C6 C7 166(3) . . . . ?
C5B N1B C6 C7 5(7) . . . . ?
C2A N1A C6 O4 -1.39(18) . . . . ?
C5A N1A C6 O4 175.15(13) . . . . ?
C2A N1A C6 C7 177.77(10) . . . . ?
C5A N1A C6 C7 -5.7(2) . . . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_280Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966598'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_280Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.969 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_280Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3140(15)
_cell_length_b                   10.660(8)
_cell_length_c                   10.738(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     837.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5285
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.107
_diffrn_reflns_theta_max         28.564
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             2717
_reflns_number_gt                2681
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.601
_reflns_Friedel_fraction_max     0.747
_reflns_Friedel_fraction_full    0.928

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0795P)²+0.0218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 982 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.1(8)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2717
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.3456(3) 0.33062(13) 0.2234(2) 0.0456(4) Uani 0.880(6) 1 d . . P A 1
H1A H 0.309085 0.398271 0.249910 0.068 Uiso 0.880(6) 1 calc R U P A 1
O2A O 0.3840(4) 0.28472(18) 0.42521(19) 0.0581(6) Uani 0.880(6) 1 d . . P A 1
O3A O 0.8757(3) 0.0164(2) 0.2084(3) 0.0598(7) Uani 0.880(6) 1 d . . P A 1
H3A H 0.881420 -0.035149 0.151813 0.090 Uiso 0.880(6) 1 calc R U P A 1
N1A N 0.5042(7) 0.1087(4) 0.1549(2) 0.0313(4) Uani 0.880(6) 1 d . . P A 1
C1A C 0.4138(3) 0.26331(15) 0.3172(2) 0.0354(4) Uani 0.880(6) 1 d . . P A 1
C2A C 0.5438(7) 0.1624(5) 0.2735(6) 0.0320(5) Uani 0.880(6) 1 d . . P A 1
H2A H 0.546006 0.095239 0.335790 0.038 Uiso 0.880(6) 1 calc R U P A 1
C3A C 0.7399(3) 0.2169(2) 0.2604(2) 0.0409(4) Uani 0.880(6) 1 d . . P A 1
H31A H 0.737039 0.304255 0.235349 0.049 Uiso 0.880(6) 1 calc R U P A 1
H31B H 0.807806 0.209183 0.337632 0.049 Uiso 0.880(6) 1 calc R U P A 1
C4A C 0.8209(4) 0.1348(2) 0.1592(3) 0.0445(6) Uani 0.880(6) 1 d . . P A 1
H4A H 0.923217 0.176949 0.117806 0.053 Uiso 0.880(6) 1 calc R U P A 1
C5A C 0.6623(5) 0.1161(3) 0.0704(2) 0.0444(6) Uani 0.880(6) 1 d . . P A 1
H51A H 0.650816 0.186278 0.013454 0.053 Uiso 0.880(6) 1 calc R U P A 1
H51B H 0.676294 0.039329 0.022835 0.053 Uiso 0.880(6) 1 calc R U P A 1
O1B O 0.346(3) 0.3177(16) 0.3707(17) 0.067(5) Uani 0.120(6) 1 d . . P A 2
H1B H 0.289672 0.383567 0.360318 0.100 Uiso 0.120(6) 1 calc R U P A 2
O2B O 0.376(3) 0.3398(16) 0.1657(16) 0.066(4) Uani 0.120(6) 1 d . . P A 2
O3B O 0.876(3) 0.0217(18) 0.159(2) 0.0598(7) Uani 0.120(6) 1 d . . P A 2
H3B H 0.866646 0.017812 0.235358 0.090 Uiso 0.120(6) 1 calc R U P A 2
N1B N 0.510(6) 0.110(3) 0.135(2) 0.0313(4) Uani 0.120(6) 1 d . . P A 2
C1B C 0.409(2) 0.2827(13) 0.2712(17) 0.0354(4) Uani 0.120(6) 1 d . . P A 2
C2B C 0.562(6) 0.173(4) 0.282(5) 0.0320(5) Uani 0.120(6) 1 d . . P A 2
H2B H 0.561429 0.117768 0.354702 0.038 Uiso 0.120(6) 1 calc R U P A 2
C3B C 0.739(3) 0.2045(18) 0.2217(19) 0.0409(4) Uani 0.120(6) 1 d . . P A 2
H32A H 0.729858 0.290662 0.193451 0.049 Uiso 0.120(6) 1 calc R U P A 2
H32B H 0.831012 0.203432 0.286941 0.049 Uiso 0.120(6) 1 calc R U P A 2
C4B C 0.812(4) 0.133(2) 0.120(2) 0.0445(6) Uani 0.120(6) 1 d . . P A 2
H4B H 0.905286 0.180283 0.073369 0.053 Uiso 0.120(6) 1 calc R U P A 2
C5B C 0.643(5) 0.111(3) 0.043(2) 0.0444(6) Uani 0.120(6) 1 d . . P A 2
H52A H 0.622544 0.178338 -0.016529 0.053 Uiso 0.120(6) 1 calc R U P A 2
H52B H 0.648368 0.031677 -0.001251 0.053 Uiso 0.120(6) 1 calc R U P A 2
O4 O 0.22958(16) 0.05013(12) 0.21920(13) 0.0459(4) Uani 1 1 d . . . . .
C6 C 0.34185(19) 0.05509(11) 0.13288(12) 0.0349(3) Uani 1 1 d . . . . .
C7 C 0.2992(4) 0.00462(18) 0.00665(17) 0.0562(5) Uani 1 1 d . . . . .
H7A H 0.402388 0.016972 -0.047201 0.084 Uiso 0.5 1 calc R U P . .
H7B H 0.272709 -0.083381 0.012690 0.084 Uiso 0.5 1 calc R U P . .
H7C H 0.194952 0.047762 -0.026796 0.084 Uiso 0.5 1 calc R U P . .
H7D H 0.177645 -0.029404 0.006330 0.084 Uiso 0.5 1 calc R U P . .
H7E H 0.307323 0.070950 -0.053561 0.084 Uiso 0.5 1 calc R U P . .
H7F H 0.385081 -0.060193 -0.014075 0.084 Uiso 0.5 1 calc R U P . .


_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 C1A 1.333(2) . ?
O1A H1A 0.8200 . ?
O2A C1A 1.202(2) . ?
O3A C4A 1.426(3) . ?
O3A H3A 0.8200 . ?
N1A C6 1.338(5) . ?
N1A C2A 1.427(6) . ?
N1A C5A 1.472(5) . ?
C1A C2A 1.510(6) . ?
C2A C3A 1.554(5) . ?
C2A H2A 0.9800 . ?
C3A C4A 1.515(4) . ?
C3A H31A 0.9700 . ?
C3A H31B 0.9700 . ?
C4A C5A 1.515(4) . ?
C4A H4A 0.9800 . ?
C5A H51A 0.9700 . ?
C5A H51B 0.9700 . ?
O1B C1B 1.22(2) . ?
O1B H1B 0.8200 . ?
O2B C1B 1.31(2) . ?
O3B C4B 1.35(3) . ?
O3B H3B 0.8200 . ?
N1B C6 1.36(4) . ?
N1B C5B 1.38(4) . ?
N1B C2B 1.76(6) . ?
C1B C2B 1.62(6) . ?
C2B C3B 1.49(5) . ?
C2B H2B 0.9800 . ?
C3B C4B 1.44(3) . ?
C3B H32A 0.9700 . ?
C3B H32B 0.9700 . ?
C4B C5B 1.51(4) . ?
C4B H4B 0.9800 . ?
C5B H52A 0.9700 . ?
C5B H52B 0.9700 . ?
O4 C6 1.239(2) . ?
C6 C7 1.491(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C7 H7F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 120.6(3) . . ?
C6 N1A C5A 127.7(2) . . ?
C2A N1A C5A 111.7(4) . . ?
O2A C1A O1A 123.98(19) . . ?
O2A C1A C2A 123.3(3) . . ?
O1A C1A C2A 112.6(3) . . ?
N1A C2A C1A 115.8(4) . . ?
N1A C2A C3A 104.9(4) . . ?
C1A C2A C3A 110.1(3) . . ?
N1A C2A H2A 108.6 . . ?
C1A C2A H2A 108.6 . . ?
C3A C2A H2A 108.6 . . ?
C4A C3A C2A 102.1(2) . . ?
C4A C3A H31A 111.3 . . ?
C2A C3A H31A 111.3 . . ?
C4A C3A H31B 111.3 . . ?
C2A C3A H31B 111.3 . . ?
H31A C3A H31B 109.2 . . ?
O3A C4A C5A 109.4(2) . . ?
O3A C4A C3A 110.8(2) . . ?
C5A C4A C3A 103.2(2) . . ?
O3A C4A H4A 111.1 . . ?
C5A C4A H4A 111.1 . . ?
C3A C4A H4A 111.1 . . ?
N1A C5A C4A 102.7(2) . . ?
N1A C5A H51A 111.2 . . ?
C4A C5A H51A 111.2 . . ?
N1A C5A H51B 111.2 . . ?
C4A C5A H51B 111.2 . . ?
H51A C5A H51B 109.1 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C6 N1B C5B 129(3) . . ?
C6 N1B C2B 112(2) . . ?
C5B N1B C2B 119(3) . . ?
O1B C1B O2B 122.9(16) . . ?
O1B C1B C2B 115(2) . . ?
O2B C1B C2B 122(2) . . ?
C3B C2B C1B 114(3) . . ?
C3B C2B N1B 83(3) . . ?
C1B C2B N1B 94(3) . . ?
C3B C2B H2B 119.1 . . ?
C1B C2B H2B 119.1 . . ?
N1B C2B H2B 119.1 . . ?
C4B C3B C2B 122(2) . . ?
C4B C3B H32A 106.7 . . ?
C2B C3B H32A 106.7 . . ?
C4B C3B H32B 106.7 . . ?
C2B C3B H32B 106.7 . . ?
H32A C3B H32B 106.6 . . ?
O3B C4B C3B 110.6(19) . . ?
O3B C4B C5B 109(2) . . ?
C3B C4B C5B 101(2) . . ?
O3B C4B H4B 112.0 . . ?
C3B C4B H4B 112.0 . . ?
C5B C4B H4B 112.0 . . ?
N1B C5B C4B 101(2) . . ?
N1B C5B H52A 111.6 . . ?
C4B C5B H52A 111.6 . . ?
N1B C5B H52B 111.6 . . ?
C4B C5B H52B 111.6 . . ?
H52A C5B H52B 109.4 . . ?
O4 C6 N1A 118.29(15) . . ?
O4 C6 N1B 127.3(11) . . ?
O4 C6 C7 121.71(15) . . ?
N1A C6 C7 119.99(17) . . ?
N1B C6 C7 110.9(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -57.0(5) . . . . ?
C5A N1A C2A C1A 125.6(4) . . . . ?
C6 N1A C2A C3A -178.6(3) . . . . ?
C5A N1A C2A C3A 4.0(5) . . . . ?
O2A C1A C2A N1A 151.6(3) . . . . ?
O1A C1A C2A N1A -32.4(4) . . . . ?
O2A C1A C2A C3A -89.7(4) . . . . ?
O1A C1A C2A C3A 86.3(4) . . . . ?
N1A C2A C3A C4A -26.4(4) . . . . ?
C1A C2A C3A C4A -151.6(3) . . . . ?
C2A C3A C4A O3A -78.7(3) . . . . ?
C2A C3A C4A C5A 38.3(3) . . . . ?
C6 N1A C5A C4A -157.2(3) . . . . ?
C2A N1A C5A C4A 20.0(4) . . . . ?
O3A C4A C5A N1A 82.0(3) . . . . ?
C3A C4A C5A N1A -36.0(3) . . . . ?
O1B C1B C2B C3B -125(3) . . . . ?
O2B C1B C2B C3B 47(4) . . . . ?
O1B C1B C2B N1B 151(2) . . . . ?
O2B C1B C2B N1B -38(3) . . . . ?
C6 N1B C2B C3B 178(3) . . . . ?
C5B N1B C2B C3B 3(4) . . . . ?
C6 N1B C2B C1B -69(3) . . . . ?
C5B N1B C2B C1B 117(3) . . . . ?
C1B C2B C3B C4B -118(3) . . . . ?
N1B C2B C3B C4B -27(3) . . . . ?
C2B C3B C4B O3B -73(4) . . . . ?
C2B C3B C4B C5B 42(3) . . . . ?
C6 N1B C5B C4B -156(3) . . . . ?
C2B N1B C5B C4B 17(4) . . . . ?
O3B C4B C5B N1B 87(3) . . . . ?
C3B C4B C5B N1B -30(3) . . . . ?
C2A N1A C6 O4 -2.2(5) . . . . ?
C5A N1A C6 O4 174.7(3) . . . . ?
C2A N1A C6 C7 177.1(4) . . . . ?
C5A N1A C6 C7 -5.9(5) . . . . ?
C5B N1B C6 O4 176(3) . . . . ?
C2B N1B C6 O4 2(4) . . . . ?
C5B N1B C6 C7 -7(4) . . . . ?
C2B N1B C6 C7 179(2) . . . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_140Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966606'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_140Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.951 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_140Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.315(2)
_cell_length_b                   10.580(4)
_cell_length_c                   10.607(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     820.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5265
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.147
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             2681
_reflns_number_gt                2674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.628
_reflns_Friedel_fraction_max     0.775
_reflns_Friedel_fraction_full    0.920

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0428P)²+0.0313P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1029 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2681
_refine_ls_number_parameters     140
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 0.34599(11) 0.33280(6) 0.22483(7) 0.02473(17) Uani 0.9700(16) 1 d D . P A
1
H1A H 0.298882 0.399451 0.253047 0.037 Uiso 0.9700(16) 1 calc R U P A 1
O2A O 0.38731(13) 0.28796(8) 0.42984(7) 0.0308(2) Uani 0.9700(16) 1 d D . P A 1
O3A O 0.87697(11) 0.01684(7) 0.20316(11) 0.0310(2) Uani 0.9700(16) 1 d D . P A
1
H3A H 0.990552 0.017388 0.214802 0.047 Uiso 0.9700(16) 1 calc R U P A 1
N1A N 0.50497(14) 0.11024(7) 0.15476(10) 0.01713(18) Uani 0.9700(16) 1 d D . P
A 1
C1A C 0.41633(13) 0.26622(8) 0.31969(8) 0.01943(17) Uani 0.9700(16) 1 d D . P A
1
C2A C 0.54991(16) 0.16499(10) 0.27748(8) 0.01742(19) Uani 0.9700(16) 1 d D . P
A 1
H2A H 0.554970 0.096436 0.342294 0.021 Uiso 0.9700(16) 1 calc R U P A 1
C3A C 0.74254(16) 0.21935(11) 0.25738(10) 0.0231(2) Uani 0.9700(16) 1 d D . P A
1
H31A H 0.736986 0.308790 0.230208 0.028 Uiso 0.9700(16) 1 calc R U P A 1
H31B H 0.816411 0.213347 0.335350 0.028 Uiso 0.9700(16) 1 calc R U P A 1
C4A C 0.82090(13) 0.13566(9) 0.15364(11) 0.0236(2) Uani 0.9700(16) 1 d D . P A
1
H4A H 0.923588 0.178745 0.108625 0.028 Uiso 0.9700(16) 1 calc R U P A 1
C5A C 0.65880(16) 0.11494(11) 0.06669(10) 0.0236(2) Uani 0.9700(16) 1 d D . P A
1
H51A H 0.645290 0.185614 0.006226 0.028 Uiso 0.9700(16) 1 calc R U P A 1
H51B H 0.670796 0.034703 0.019392 0.028 Uiso 0.9700(16) 1 calc R U P A 1
O1B O 0.340(4) 0.314(3) 0.373(2) 0.0308(2) Uani 0.0300(16) 1 d D . P A 2
H1B H 0.282120 0.382003 0.363704 0.046 Uiso 0.0300(16) 1 calc R U P A 2
O2B O 0.383(4) 0.341(2) 0.166(2) 0.02473(17) Uani 0.0300(16) 1 d D . P A 2
O3B O 0.890(4) 0.025(2) 0.146(4) 0.0310(2) Uani 0.0300(16) 1 d D . P A 2
H3B H 0.829937 -0.013102 0.201756 0.047 Uiso 0.0300(16) 1 calc R U P A 2
N1B N 0.497(5) 0.084(3) 0.150(3) 0.01713(18) Uani 0.0300(16) 1 d D . P A 2
C1B C 0.410(4) 0.281(2) 0.266(2) 0.01943(17) Uani 0.0300(16) 1 d D . P A 2
C2B C 0.539(5) 0.167(3) 0.256(3) 0.01742(19) Uani 0.0300(16) 1 d D . P A 2
H2B H 0.535096 0.117722 0.335712 0.021 Uiso 0.0300(16) 1 calc R U P A 2
C3B C 0.737(5) 0.209(4) 0.229(4) 0.0231(2) Uani 0.0300(16) 1 d D . P A 2
H32A H 0.742220 0.300990 0.213583 0.028 Uiso 0.0300(16) 1 calc R U P A 2
H32B H 0.816277 0.188696 0.301872 0.028 Uiso 0.0300(16) 1 calc R U P A 2
C4B C 0.801(4) 0.138(3) 0.114(3) 0.0236(2) Uani 0.0300(16) 1 d D . P A 2
H4B H 0.880595 0.192812 0.060145 0.028 Uiso 0.0300(16) 1 calc R U P A 2
C5B C 0.630(4) 0.100(5) 0.045(3) 0.0236(2) Uani 0.0300(16) 1 d D . P A 2
H52A H 0.590082 0.167202 -0.013893 0.028 Uiso 0.0300(16) 1 calc R U P A 2
H52B H 0.647702 0.020479 -0.001594 0.028 Uiso 0.0300(16) 1 calc R U P A 2
O4 O 0.22970(10) 0.05369(6) 0.22503(7) 0.02425(16) Uani 1 1 d . . . . .
C6 C 0.34080(12) 0.05717(7) 0.13630(8) 0.01887(16) Uani 1 1 d . . . . .
C7 C 0.29577(16) 0.00584(10) 0.00866(10) 0.0294(2) Uani 1 1 d . . . . .
H7A H 0.165133 -0.014305 0.004624 0.044 Uiso 0.5 1 calc R U P . .
H7B H 0.325321 0.069138 -0.055643 0.044 Uiso 0.5 1 calc R U P . .
H7C H 0.367333 -0.070943 -0.006642 0.044 Uiso 0.5 1 calc R U P . .
H7D H 0.406725 0.003565 -0.043064 0.044 Uiso 0.5 1 calc R U P . .
H7E H 0.246537 -0.079878 0.017202 0.044 Uiso 0.5 1 calc R U P . .
H7F H 0.204525 0.060203 -0.031799 0.044 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3316(11) . ?
O1A H1A 0.8400 . ?
O2A C1A 1.2096(11) . ?
O3A C4A 1.4228(13) . ?
O3A H3A 0.8400 . ?
N1A C6 1.3400(13) . ?
N1A C2A 1.4622(13) . ?
N1A C5A 1.4634(12) . ?
C1A C2A 1.5174(13) . ?
C2A C3A 1.5368(14) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.5242(16) . ?
C3A H31A 0.9900 . ?
C3A H31B 0.9900 . ?
C4A C5A 1.5181(15) . ?
C4A H4A 1.0000 . ?
C5A H51A 0.9900 . ?
C5A H51B 0.9900 . ?
O1B C1B 1.29(2) . ?
O1B H1B 0.8400 . ?
O2B C1B 1.25(2) . ?
O3B C4B 1.41(2) . ?
O3B H3B 0.8400 . ?
N1B C6 1.19(3) . ?
N1B C2B 1.46(2) . ?
N1B C5B 1.48(2) . ?
C1B C2B 1.53(2) . ?
C2B C3B 1.54(2) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.50(2) . ?
C3B H32A 0.9900 . ?
C3B H32B 0.9900 . ?
C4B C5B 1.50(2) . ?
C4B H4B 1.0000 . ?
C5B H52A 0.9900 . ?
C5B H52B 0.9900 . ?
O4 C6 1.2441(12) . ?
C6 C7 1.4955(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 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
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 119.84(9) . . ?
C6 N1A C5A 127.59(9) . . ?
C2A N1A C5A 112.45(9) . . ?
O2A C1A O1A 124.16(9) . . ?
O2A C1A C2A 122.15(8) . . ?
O1A C1A C2A 113.53(7) . . ?
N1A C2A C1A 113.42(8) . . ?
N1A C2A C3A 103.35(7) . . ?
C1A C2A C3A 111.55(9) . . ?
N1A C2A H2A 109.4 . . ?
C1A C2A H2A 109.4 . . ?
C3A C2A H2A 109.4 . . ?
C4A C3A C2A 103.16(8) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.77(8) . . ?
O3A C4A C3A 110.80(9) . . ?
C5A C4A C3A 103.22(8) . . ?
O3A C4A H4A 111.2 . . ?
C5A C4A H4A 111.2 . . ?
C3A C4A H4A 111.2 . . ?
N1A C5A C4A 102.57(8) . . ?
N1A C5A H51A 111.3 . . ?
C4A C5A H51A 111.3 . . ?
N1A C5A H51B 111.3 . . ?
C4A C5A H51B 111.3 . . ?
H51A C5A H51B 109.2 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C6 N1B C2B 116(3) . . ?
C6 N1B C5B 125(3) . . ?
C2B N1B C5B 112(2) . . ?
O2B C1B O1B 123(2) . . ?
O2B C1B C2B 116(2) . . ?
O1B C1B C2B 122(2) . . ?
N1B C2B C1B 113(3) . . ?
N1B C2B C3B 103.1(19) . . ?
C1B C2B C3B 112(3) . . ?
N1B C2B H2B 109.4 . . ?
C1B C2B H2B 109.4 . . ?
C3B C2B H2B 109.4 . . ?
C4B C3B C2B 107.5(19) . . ?
C4B C3B H32A 110.2 . . ?
C2B C3B H32A 110.2 . . ?
C4B C3B H32B 110.2 . . ?
C2B C3B H32B 110.2 . . ?
H32A C3B H32B 108.5 . . ?
O3B C4B C3B 112(3) . . ?
O3B C4B C5B 106(3) . . ?
C3B C4B C5B 105(2) . . ?
O3B C4B H4B 111.1 . . ?
C3B C4B H4B 111.1 . . ?
C5B C4B H4B 111.1 . . ?
N1B C5B C4B 102(2) . . ?
N1B C5B H52A 111.3 . . ?
C4B C5B H52A 111.3 . . ?
N1B C5B H52B 111.3 . . ?
C4B C5B H52B 111.3 . . ?
H52A C5B H52B 109.2 . . ?
N1B C6 O4 123.2(16) . . ?
O4 C6 N1A 119.16(8) . . ?
N1B C6 C7 114.0(15) . . ?
O4 C6 C7 122.02(8) . . ?
N1A C6 C7 118.81(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -56.78(13) . . . . ?
C5A N1A C2A C1A 126.78(10) . . . . ?
C6 N1A C2A C3A -177.72(9) . . . . ?
C5A N1A C2A C3A 5.84(11) . . . . ?
O2A C1A C2A N1A 151.73(10) . . . . ?
O1A C1A C2A N1A -32.61(12) . . . . ?
O2A C1A C2A C3A -92.06(11) . . . . ?
O1A C1A C2A C3A 83.59(9) . . . . ?
N1A C2A C3A C4A -27.45(10) . . . . ?
C1A C2A C3A C4A -149.65(8) . . . . ?
C2A C3A C4A O3A -77.41(10) . . . . ?
C2A C3A C4A C5A 38.88(10) . . . . ?
C6 N1A C5A C4A -157.89(10) . . . . ?
C2A N1A C5A C4A 18.22(11) . . . . ?
O3A C4A C5A N1A 82.91(10) . . . . ?
C3A C4A C5A N1A -34.82(10) . . . . ?
C6 N1B C2B C1B -46(4) . . . . ?
C5B N1B C2B C1B 105(4) . . . . ?
C6 N1B C2B C3B -167(3) . . . . ?
C5B N1B C2B C3B -16(4) . . . . ?
O2B C1B C2B N1B -48(4) . . . . ?
O1B C1B C2B N1B 134(3) . . . . ?
O2B C1B C2B C3B 68(3) . . . . ?
O1B C1B C2B C3B -109(3) . . . . ?
N1B C2B C3B C4B -4(4) . . . . ?
C1B C2B C3B C4B -127(3) . . . . ?
C2B C3B C4B O3B -92(3) . . . . ?
C2B C3B C4B C5B 22(4) . . . . ?
C6 N1B C5B C4B 178(3) . . . . ?
C2B N1B C5B C4B 30(4) . . . . ?
O3B C4B C5B N1B 88(3) . . . . ?
C3B C4B C5B N1B -31(4) . . . . ?
C2B N1B C6 O4 -27(4) . . . . ?
C5B N1B C6 O4 -174(3) . . . . ?
C2B N1B C6 C7 163(2) . . . . ?
C5B N1B C6 C7 16(5) . . . . ?
C2A N1A C6 O4 -1.07(13) . . . . ?
C5A N1A C6 O4 174.78(10) . . . . ?
C2A N1A C6 C7 177.91(9) . . . . ?
C5A N1A C6 C7 -6.24(15) . . . . ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_160Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966603'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_160Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.957 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_160Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3148(16)
_cell_length_b                   10.587(7)
_cell_length_c                   10.615(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     822.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6549
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5243
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.145
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             2688
_reflns_number_gt                2661
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_max     0.771
_reflns_Friedel_fraction_full    0.921

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0780P)²+0.0041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2688
_refine_ls_number_parameters     140
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.098
_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 0.34600(14) 0.33264(7) 0.22478(9) 0.0251(3) Uani 0.9756(19) 1 d D . P A 1
H1A H 0.258444 0.376541 0.251321 0.038 Uiso 0.9756(19) 1 calc R U P A 1
O2A O 0.38680(17) 0.28778(10) 0.42971(8) 0.0323(3) Uani 0.9756(19) 1 d D . P A
1
O3A O 0.87659(13) 0.01680(9) 0.20326(14) 0.0318(3) Uani 0.9756(19) 1 d D . P A
1
H3A H 0.990173 0.017300 0.214927 0.048 Uiso 0.9756(19) 1 calc R U P A 1
N1A N 0.50478(19) 0.11012(14) 0.15494(16) 0.0165(3) Uani 0.9756(19) 1 d D . P A
1
C1A C 0.41615(15) 0.26608(9) 0.31957(9) 0.0190(3) Uani 0.9756(19) 1 d D . P A 1
C2A C 0.54905(16) 0.16478(9) 0.27741(10) 0.0170(3) Uani 0.9756(19) 1 d D . P A
1
H2A H 0.553893 0.096287 0.342197 0.020 Uiso 0.9756(19) 1 calc R U P A 1
C3A C 0.74201(16) 0.21900(11) 0.25742(13) 0.0232(3) Uani 0.9756(19) 1 d D . P A
1
H31A H 0.736603 0.308419 0.230397 0.028 Uiso 0.9756(19) 1 calc R U P A 1
H31B H 0.815745 0.212877 0.335393 0.028 Uiso 0.9756(19) 1 calc R U P A 1
C4A C 0.82063(15) 0.13563(11) 0.15381(14) 0.0238(3) Uani 0.9756(19) 1 d D . P A
1
H4A H 0.923386 0.178753 0.108970 0.029 Uiso 0.9756(19) 1 calc R U P A 1
C5A C 0.65874(19) 0.11511(14) 0.06696(11) 0.0237(3) Uani 0.9756(19) 1 d D . P A
1
H51A H 0.645197 0.185882 0.006723 0.028 Uiso 0.9756(19) 1 calc R U P A 1
H51B H 0.670811 0.035049 0.019493 0.028 Uiso 0.9756(19) 1 calc R U P A 1
O1B O 0.340(7) 0.315(4) 0.372(3) 0.0323(3) Uani 0.0244(19) 1 d D . P A 2
H1B H 0.280957 0.382998 0.364850 0.048 Uiso 0.0244(19) 1 calc R U P A 2
O2B O 0.380(6) 0.343(3) 0.164(3) 0.0251(3) Uani 0.0244(19) 1 d D . P A 2
O3B O 0.892(6) 0.031(4) 0.161(6) 0.0318(3) Uani 0.0244(19) 1 d D . P A 2
H3B H 0.821282 0.000125 0.215879 0.048 Uiso 0.0244(19) 1 calc R U P A 2
N1B N 0.506(7) 0.095(7) 0.146(7) 0.0165(3) Uani 0.0244(19) 1 d D . P A 2
C1B C 0.411(5) 0.285(3) 0.263(3) 0.0190(3) Uani 0.0244(19) 1 d D . P A 2
C2B C 0.550(5) 0.178(4) 0.252(4) 0.0170(3) Uani 0.0244(19) 1 d D . P A 2
H2B H 0.554347 0.128764 0.331699 0.020 Uiso 0.0244(19) 1 calc R U P A 2
C3B C 0.743(5) 0.224(4) 0.217(5) 0.0232(3) Uani 0.0244(19) 1 d D . P A 2
H32A H 0.739620 0.313406 0.190174 0.028 Uiso 0.0244(19) 1 calc R U P A 2
H32B H 0.825749 0.216227 0.290114 0.028 Uiso 0.0244(19) 1 calc R U P A 2
C4B C 0.812(5) 0.141(4) 0.109(4) 0.0238(3) Uani 0.0244(19) 1 d D . P A 2
H4B H 0.898614 0.187751 0.052369 0.029 Uiso 0.0244(19) 1 calc R U P A 2
C5B C 0.638(7) 0.104(7) 0.042(4) 0.0237(3) Uani 0.0244(19) 1 d D . P A 2
H52A H 0.600001 0.169867 -0.019819 0.028 Uiso 0.0244(19) 1 calc R U P A 2
H52B H 0.651244 0.022619 -0.002432 0.028 Uiso 0.0244(19) 1 calc R U P A 2
O4 O 0.22982(12) 0.05370(8) 0.22507(9) 0.0250(2) Uani 1 1 d . . . . .
C6 C 0.34081(14) 0.05713(9) 0.13638(9) 0.0185(2) Uani 1 1 d . . . . .
C7 C 0.2958(2) 0.00584(12) 0.00869(12) 0.0302(3) Uani 1 1 d . . . . .
H7A H 0.400689 0.017497 -0.047530 0.045 Uiso 0.5 1 calc R U P . .
H7B H 0.267432 -0.084379 0.015499 0.045 Uiso 0.5 1 calc R U P . .
H7C H 0.189694 0.050805 -0.025500 0.045 Uiso 0.5 1 calc R U P . .
H7D H 0.171188 -0.028215 0.009176 0.045 Uiso 0.5 1 calc R U P . .
H7E H 0.304445 0.073661 -0.053853 0.045 Uiso 0.5 1 calc R U P . .
H7F H 0.382182 -0.061523 -0.012854 0.045 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3312(13) . ?
O1A H1A 0.8400 . ?
O2A C1A 1.2107(13) . ?
O3A C4A 1.4232(17) . ?
O3A H3A 0.8400 . ?
N1A C6 1.3387(16) . ?
N1A C2A 1.4594(17) . ?
N1A C5A 1.4640(15) . ?
C1A C2A 1.5151(15) . ?
C2A C3A 1.5384(16) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.523(2) . ?
C3A H31A 0.9900 . ?
C3A H31B 0.9900 . ?
C4A C5A 1.5164(18) . ?
C4A H4A 1.0000 . ?
C5A H51A 0.9900 . ?
C5A H51B 0.9900 . ?
O1B C1B 1.31(2) . ?
O1B H1B 0.8400 . ?
O2B C1B 1.23(2) . ?
O3B C4B 1.43(2) . ?
O3B H3B 0.8400 . ?
N1B C6 1.28(5) . ?
N1B C2B 1.46(2) . ?
N1B C5B 1.47(2) . ?
C1B C2B 1.53(2) . ?
C2B C3B 1.54(2) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.52(2) . ?
C3B H32A 0.9900 . ?
C3B H32B 0.9900 . ?
C4B C5B 1.51(2) . ?
C4B H4B 1.0000 . ?
C5B H52A 0.9900 . ?
C5B H52B 0.9900 . ?
O4 C6 1.2437(14) . ?
C6 C7 1.4969(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 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
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 119.74(11) . . ?
C6 N1A C5A 127.62(12) . . ?
C2A N1A C5A 112.53(10) . . ?
O2A C1A O1A 124.13(11) . . ?
O2A C1A C2A 122.23(9) . . ?
O1A C1A C2A 113.50(9) . . ?
N1A C2A C1A 113.67(10) . . ?
N1A C2A C3A 103.22(9) . . ?
C1A C2A C3A 111.43(9) . . ?
N1A C2A H2A 109.4 . . ?
C1A C2A H2A 109.4 . . ?
C3A C2A H2A 109.4 . . ?
C4A C3A C2A 103.29(9) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.80(10) . . ?
O3A C4A C3A 110.77(11) . . ?
C5A C4A C3A 103.13(9) . . ?
O3A C4A H4A 111.3 . . ?
C5A C4A H4A 111.3 . . ?
C3A C4A H4A 111.3 . . ?
N1A C5A C4A 102.60(10) . . ?
N1A C5A H51A 111.2 . . ?
C4A C5A H51A 111.2 . . ?
N1A C5A H51B 111.2 . . ?
C4A C5A H51B 111.2 . . ?
H51A C5A H51B 109.2 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C6 N1B C2B 117(3) . . ?
C6 N1B C5B 125(5) . . ?
C2B N1B C5B 113(3) . . ?
O2B C1B O1B 124(3) . . ?
O2B C1B C2B 115(2) . . ?
O1B C1B C2B 121(3) . . ?
N1B C2B C1B 111(3) . . ?
N1B C2B C3B 102(2) . . ?
C1B C2B C3B 113(3) . . ?
N1B C2B H2B 110.0 . . ?
C1B C2B H2B 110.0 . . ?
C3B C2B H2B 110.0 . . ?
C4B C3B C2B 108(2) . . ?
C4B C3B H32A 110.2 . . ?
C2B C3B H32A 110.2 . . ?
C4B C3B H32B 110.2 . . ?
C2B C3B H32B 110.2 . . ?
H32A C3B H32B 108.5 . . ?
O3B C4B C5B 109(3) . . ?
O3B C4B C3B 108(3) . . ?
C5B C4B C3B 103(2) . . ?
O3B C4B H4B 112.3 . . ?
C5B C4B H4B 112.3 . . ?
C3B C4B H4B 112.3 . . ?
N1B C5B C4B 102(2) . . ?
N1B C5B H52A 111.3 . . ?
C4B C5B H52A 111.3 . . ?
N1B C5B H52B 111.3 . . ?
C4B C5B H52B 111.3 . . ?
H52A C5B H52B 109.2 . . ?
O4 C6 N1B 124(3) . . ?
O4 C6 N1A 119.06(10) . . ?
O4 C6 C7 122.09(10) . . ?
N1B C6 C7 113(2) . . ?
N1A C6 C7 118.85(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -56.9(2) . . . . ?
C5A N1A C2A C1A 126.45(13) . . . . ?
C6 N1A C2A C3A -177.77(14) . . . . ?
C5A N1A C2A C3A 5.61(16) . . . . ?
O2A C1A C2A N1A 151.68(13) . . . . ?
O1A C1A C2A N1A -32.42(14) . . . . ?
O2A C1A C2A C3A -92.21(13) . . . . ?
O1A C1A C2A C3A 83.69(11) . . . . ?
N1A C2A C3A C4A -27.31(12) . . . . ?
C1A C2A C3A C4A -149.66(9) . . . . ?
C2A C3A C4A O3A -77.42(11) . . . . ?
C2A C3A C4A C5A 38.84(10) . . . . ?
C6 N1A C5A C4A -157.87(17) . . . . ?
C2A N1A C5A C4A 18.42(16) . . . . ?
O3A C4A C5A N1A 82.78(13) . . . . ?
C3A C4A C5A N1A -34.87(12) . . . . ?
C6 N1B C2B C1B -48(8) . . . . ?
C5B N1B C2B C1B 111(6) . . . . ?
C6 N1B C2B C3B -169(6) . . . . ?
C5B N1B C2B C3B -11(7) . . . . ?
O2B C1B C2B N1B -50(5) . . . . ?
O1B C1B C2B N1B 134(4) . . . . ?
O2B C1B C2B C3B 64(5) . . . . ?
O1B C1B C2B C3B -112(4) . . . . ?
N1B C2B C3B C4B -12(5) . . . . ?
C1B C2B C3B C4B -132(3) . . . . ?
C2B C3B C4B O3B -85(4) . . . . ?
C2B C3B C4B C5B 29(4) . . . . ?
C6 N1B C5B C4B -175(7) . . . . ?
C2B N1B C5B C4B 29(7) . . . . ?
O3B C4B C5B N1B 81(5) . . . . ?
C3B C4B C5B N1B -34(5) . . . . ?
C2B N1B C6 O4 -22(9) . . . . ?
C5B N1B C6 O4 -178(5) . . . . ?
C2B N1B C6 C7 163(5) . . . . ?
C5B N1B C6 C7 7(9) . . . . ?
C2A N1A C6 O4 -1.2(2) . . . . ?
C5A N1A C6 O4 174.90(15) . . . . ?
C2A N1A C6 C7 177.81(12) . . . . ?
C5A N1A C6 C7 -6.1(2) . . . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_185Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966604'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_185Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.953 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_185Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3115(10)
_cell_length_b                   10.603(12)
_cell_length_c                   10.619(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     823.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5117
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.141
_diffrn_reflns_theta_max         28.559
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.938
_reflns_number_total             2651
_reflns_number_gt                2613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.605
_reflns_Friedel_fraction_max     0.745
_reflns_Friedel_fraction_full    0.916

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0488P)²+0.0315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 980 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2651
_refine_ls_number_parameters     140
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_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 0.34608(14) 0.33272(8) 0.22471(9) 0.0291(2) Uani 0.979(2) 1 d D . P A 1
H1A H 0.258524 0.376646 0.251147 0.044 Uiso 0.979(2) 1 calc R U P A 1
O2A O 0.38674(17) 0.28776(10) 0.42929(9) 0.0367(3) Uani 0.979(2) 1 d D . P A 1
O3A O 0.87641(14) 0.01708(9) 0.20356(13) 0.0365(3) Uani 0.979(2) 1 d D . P A 1
H3A H 0.990027 0.017419 0.215291 0.055 Uiso 0.979(2) 1 calc R U P A 1
N1A N 0.50485(13) 0.11025(11) 0.15479(13) 0.0199(2) Uani 0.979(2) 1 d D . P A 1
C1A C 0.41582(15) 0.26609(9) 0.31952(10) 0.0223(2) Uani 0.979(2) 1 d D . P A 1
C2A C 0.54947(14) 0.16497(11) 0.27722(12) 0.0200(2) Uani 0.979(2) 1 d D . P A 1
H2A H 0.554531 0.096585 0.341984 0.024 Uiso 0.979(2) 1 calc R U P A 1
C3A C 0.74180(17) 0.21925(11) 0.25741(14) 0.0272(3) Uani 0.979(2) 1 d D . P A 1
H31A H 0.736167 0.308435 0.230105 0.033 Uiso 0.979(2) 1 calc R U P A 1
H31B H 0.815408 0.213479 0.335454 0.033 Uiso 0.979(2) 1 calc R U P A 1
C4A C 0.82092(15) 0.13561(12) 0.15405(14) 0.0277(3) Uani 0.979(2) 1 d D . P A 1
H4A H 0.923903 0.178520 0.109277 0.033 Uiso 0.979(2) 1 calc R U P A 1
C5A C 0.65880(18) 0.11528(15) 0.06705(13) 0.0275(3) Uani 0.979(2) 1 d D . P A 1
H51A H 0.645376 0.186027 0.006913 0.033 Uiso 0.979(2) 1 calc R U P A 1
H51B H 0.670857 0.035398 0.019496 0.033 Uiso 0.979(2) 1 calc R U P A 1
O1B O 0.326(7) 0.317(4) 0.378(4) 0.0367(3) Uani 0.021(2) 1 d D . P A 2
H1B H 0.267875 0.385190 0.369615 0.055 Uiso 0.021(2) 1 calc R U P A 2
O2B O 0.392(6) 0.338(4) 0.167(4) 0.0291(2) Uani 0.021(2) 1 d D . P A 2
O3B O 0.893(7) 0.029(5) 0.163(6) 0.0365(3) Uani 0.021(2) 1 d D . P A 2
H3B H 0.842190 -0.015427 0.218458 0.055 Uiso 0.021(2) 1 calc R U P A 2
N1B N 0.473(7) 0.096(6) 0.157(6) 0.0199(2) Uani 0.021(2) 1 d D . P A 2
C1B C 0.411(6) 0.292(4) 0.272(3) 0.0223(2) Uani 0.021(2) 1 d D . P A 2
C2B C 0.518(6) 0.167(4) 0.272(5) 0.0200(2) Uani 0.021(2) 1 d D . P A 2
H2B H 0.490312 0.116122 0.348974 0.024 Uiso 0.021(2) 1 calc R U P A 2
C3B C 0.722(6) 0.196(6) 0.262(6) 0.0272(3) Uani 0.021(2) 1 d D . P A 2
H32A H 0.743145 0.287970 0.261317 0.033 Uiso 0.021(2) 1 calc R U P A 2
H32B H 0.788979 0.158577 0.333939 0.033 Uiso 0.021(2) 1 calc R U P A 2
C4B C 0.784(6) 0.137(5) 0.139(5) 0.0277(3) Uani 0.021(2) 1 d D . P A 2
H4B H 0.858684 0.200360 0.091716 0.033 Uiso 0.021(2) 1 calc R U P A 2
C5B C 0.620(7) 0.103(8) 0.064(5) 0.0275(3) Uani 0.021(2) 1 d D . P A 2
H52A H 0.593208 0.168840 -0.000118 0.033 Uiso 0.021(2) 1 calc R U P A 2
H52B H 0.636639 0.021314 0.021012 0.033 Uiso 0.021(2) 1 calc R U P A 2
O4 O 0.22960(11) 0.05356(8) 0.22480(8) 0.0279(2) Uani 1 1 d . . . . .
C6 C 0.34074(13) 0.05724(9) 0.13627(9) 0.0213(2) Uani 1 1 d . . . . .
C7 C 0.2961(2) 0.00603(12) 0.00885(12) 0.0342(3) Uani 1 1 d . . . . .
H7A H 0.169866 -0.025091 0.008321 0.051 Uiso 0.5 1 calc R U P . .
H7B H 0.309371 0.072953 -0.054146 0.051 Uiso 0.5 1 calc R U P . .
H7C H 0.379684 -0.063358 -0.011211 0.051 Uiso 0.5 1 calc R U P . .
H7D H 0.402748 0.014760 -0.046345 0.051 Uiso 0.5 1 calc R U P . .
H7E H 0.263243 -0.083283 0.016122 0.051 Uiso 0.5 1 calc R U P . .
H7F H 0.192930 0.053027 -0.026813 0.051 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3314(14) . ?
O1A H1A 0.8400 . ?
O2A C1A 1.2070(14) . ?
O3A C4A 1.421(2) . ?
O3A H3A 0.8400 . ?
N1A C6 1.3395(14) . ?
N1A C2A 1.4606(15) . ?
N1A C5A 1.4623(14) . ?
C1A C2A 1.5186(17) . ?
C2A C3A 1.5340(16) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.5251(19) . ?
C3A H31A 0.9900 . ?
C3A H31B 0.9900 . ?
C4A C5A 1.5182(18) . ?
C4A H4A 1.0000 . ?
C5A H51A 0.9900 . ?
C5A H51B 0.9900 . ?
O1B C1B 1.31(2) . ?
O1B H1B 0.8400 . ?
O2B C1B 1.23(2) . ?
O3B C4B 1.42(3) . ?
O3B H3B 0.8400 . ?
N1B C6 1.08(4) . ?
N1B C5B 1.46(2) . ?
N1B C2B 1.47(2) . ?
C1B C2B 1.54(2) . ?
C2B C3B 1.53(2) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.51(2) . ?
C3B H32A 0.9900 . ?
C3B H32B 0.9900 . ?
C4B C5B 1.49(2) . ?
C4B H4B 1.0000 . ?
C5B H52A 0.9900 . ?
C5B H52B 0.9900 . ?
O4 C6 1.2432(14) . ?
C6 C7 1.4941(17) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 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
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 119.83(10) . . ?
C6 N1A C5A 127.68(10) . . ?
C2A N1A C5A 112.38(9) . . ?
O2A C1A O1A 124.18(11) . . ?
O2A C1A C2A 122.23(11) . . ?
O1A C1A C2A 113.42(10) . . ?
N1A C2A C1A 113.58(9) . . ?
N1A C2A C3A 103.40(9) . . ?
C1A C2A C3A 111.44(11) . . ?
N1A C2A H2A 109.4 . . ?
C1A C2A H2A 109.4 . . ?
C3A C2A H2A 109.4 . . ?
C4A C3A C2A 103.19(10) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.81(11) . . ?
O3A C4A C3A 110.86(13) . . ?
C5A C4A C3A 102.97(9) . . ?
O3A C4A H4A 111.3 . . ?
C5A C4A H4A 111.3 . . ?
C3A C4A H4A 111.3 . . ?
N1A C5A C4A 102.62(10) . . ?
N1A C5A H51A 111.2 . . ?
C4A C5A H51A 111.2 . . ?
N1A C5A H51B 111.2 . . ?
C4A C5A H51B 111.2 . . ?
H51A C5A H51B 109.2 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C6 N1B C5B 123(5) . . ?
C6 N1B C2B 124(4) . . ?
C5B N1B C2B 112(2) . . ?
O2B C1B O1B 130(3) . . ?
O2B C1B C2B 114(3) . . ?
O1B C1B C2B 115(3) . . ?
N1B C2B C3B 105(2) . . ?
N1B C2B C1B 109(3) . . ?
C3B C2B C1B 109(3) . . ?
N1B C2B H2B 111.1 . . ?
C3B C2B H2B 111.1 . . ?
C1B C2B H2B 111.1 . . ?
C4B C3B C2B 106(2) . . ?
C4B C3B H32A 110.6 . . ?
C2B C3B H32A 110.6 . . ?
C4B C3B H32B 110.6 . . ?
C2B C3B H32B 110.6 . . ?
H32A C3B H32B 108.7 . . ?
O3B C4B C5B 110(4) . . ?
O3B C4B C3B 110(3) . . ?
C5B C4B C3B 109(2) . . ?
O3B C4B H4B 109.1 . . ?
C5B C4B H4B 109.1 . . ?
C3B C4B H4B 109.1 . . ?
N1B C5B C4B 104(2) . . ?
N1B C5B H52A 111.0 . . ?
C4B C5B H52A 111.0 . . ?
N1B C5B H52B 111.0 . . ?
C4B C5B H52B 111.0 . . ?
H52A C5B H52B 109.0 . . ?
N1B C6 O4 116(3) . . ?
O4 C6 N1A 119.18(10) . . ?
N1B C6 C7 121(3) . . ?
O4 C6 C7 122.04(10) . . ?
N1A C6 C7 118.77(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -56.77(15) . . . . ?
C5A N1A C2A C1A 126.64(13) . . . . ?
C6 N1A C2A C3A -177.70(11) . . . . ?
C5A N1A C2A C3A 5.71(14) . . . . ?
O2A C1A C2A N1A 151.70(11) . . . . ?
O1A C1A C2A N1A -32.82(13) . . . . ?
O2A C1A C2A C3A -92.00(14) . . . . ?
O1A C1A C2A C3A 83.48(12) . . . . ?
N1A C2A C3A C4A -27.53(12) . . . . ?
C1A C2A C3A C4A -149.90(11) . . . . ?
C2A C3A C4A O3A -77.17(12) . . . . ?
C2A C3A C4A C5A 39.05(12) . . . . ?
C6 N1A C5A C4A -157.75(13) . . . . ?
C2A N1A C5A C4A 18.52(14) . . . . ?
O3A C4A C5A N1A 82.62(13) . . . . ?
C3A C4A C5A N1A -35.06(12) . . . . ?
C6 N1B C2B C3B 177(7) . . . . ?
C5B N1B C2B C3B -13(6) . . . . ?
C6 N1B C2B C1B -66(8) . . . . ?
C5B N1B C2B C1B 104(5) . . . . ?
O2B C1B C2B N1B -35(5) . . . . ?
O1B C1B C2B N1B 132(5) . . . . ?
O2B C1B C2B C3B 79(5) . . . . ?
O1B C1B C2B C3B -113(5) . . . . ?
N1B C2B C3B C4B -1(5) . . . . ?
C1B C2B C3B C4B -117(4) . . . . ?
C2B C3B C4B O3B -108(5) . . . . ?
C2B C3B C4B C5B 13(5) . . . . ?
C6 N1B C5B C4B -169(6) . . . . ?
C2B N1B C5B C4B 21(7) . . . . ?
O3B C4B C5B N1B 100(6) . . . . ?
C3B C4B C5B N1B -21(6) . . . . ?
C5B N1B C6 O4 178(5) . . . . ?
C2B N1B C6 O4 -13(8) . . . . ?
C5B N1B C6 C7 0(9) . . . . ?
C2B N1B C6 C7 169(4) . . . . ?
C2A N1A C6 O4 -1.23(17) . . . . ?
C5A N1A C6 O4 174.79(13) . . . . ?
C2A N1A C6 C7 177.86(11) . . . . ?
C5A N1A C6 C7 -6.12(19) . . . . ?

_refine_diff_density_max         0.182
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_250Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966597'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_250Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_250Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3159(17)
_cell_length_b                   10.641(7)
_cell_length_c                   10.698(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     832.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5309
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.131
_diffrn_reflns_theta_max         28.556
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             2706
_reflns_number_gt                2694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.611
_reflns_Friedel_fraction_max     0.755
_reflns_Friedel_fraction_full    0.928

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0462P)²+0.0214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1021 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2706
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.34560(17) 0.33150(9) 0.22413(15) 0.0404(3) Uani 0.918(4) 1 d . . P A 1
H1A H 0.308540 0.400089 0.251005 0.061 Uiso 0.918(4) 1 calc R U P A 1
O2A O 0.3851(2) 0.28586(12) 0.42651(13) 0.0510(4) Uani 0.918(4) 1 d . . P A 1
O3A O 0.87599(16) 0.01644(11) 0.2056(2) 0.0514(4) Uani 0.918(4) 1 d . . P A 1
H3A H 0.988153 0.016536 0.217275 0.077 Uiso 0.918(4) 1 calc R U P A 1
N1A N 0.5033(3) 0.1090(2) 0.15467(14) 0.0273(3) Uani 0.918(4) 1 d . . P A 1
C1A C 0.41434(17) 0.26421(11) 0.31834(15) 0.0314(3) Uani 0.918(4) 1 d . . P A 1
C2A C 0.5468(4) 0.1643(2) 0.27660(14) 0.0279(3) Uani 0.918(4) 1 d . . P A 1
H2A H 0.550347 0.096742 0.340182 0.033 Uiso 0.918(4) 1 calc R U P A 1
C3A C 0.7400(2) 0.21738(14) 0.25955(17) 0.0363(3) Uani 0.918(4) 1 d . . P A 1
H31A H 0.736045 0.305644 0.233528 0.044 Uiso 0.918(4) 1 calc R U P A 1
H31B H 0.810823 0.210618 0.337021 0.044 Uiso 0.918(4) 1 calc R U P A 1
C4A C 0.8210(3) 0.13496(17) 0.15729(19) 0.0391(4) Uani 0.918(4) 1 d . . P A 1
H4A H 0.923635 0.177777 0.114540 0.047 Uiso 0.918(4) 1 calc R U P A 1
C5A C 0.6606(4) 0.1158(2) 0.06946(15) 0.0394(4) Uani 0.918(4) 1 d . . P A 1
H51A H 0.648423 0.186532 0.011335 0.047 Uiso 0.918(4) 1 calc R U P A 1
H51B H 0.673958 0.037889 0.021534 0.047 Uiso 0.918(4) 1 calc R U P A 1
O1B O 0.342(3) 0.3154(17) 0.3716(15) 0.056(4) Uani 0.082(4) 1 d . . P A 2
H1B H 0.285809 0.382289 0.361029 0.085 Uiso 0.082(4) 1 calc R U P A 2
O2B O 0.380(3) 0.3416(15) 0.164(2) 0.060(5) Uani 0.082(4) 1 d . . P A 2
O3B O 0.875(2) 0.0236(15) 0.152(2) 0.0514(4) Uani 0.082(4) 1 d . . P A 2
H3B H 0.810614 -0.009820 0.206781 0.077 Uiso 0.082(4) 1 calc R U P A 2
N1B N 0.522(5) 0.113(3) 0.136(2) 0.0273(3) Uani 0.082(4) 1 d . . P A 2
C1B C 0.410(2) 0.2828(14) 0.2743(19) 0.0314(3) Uani 0.082(4) 1 d . . P A 2
C2B C 0.544(6) 0.160(3) 0.256(3) 0.0279(3) Uani 0.082(4) 1 d . . P A 2
H2B H 0.538670 0.097156 0.323446 0.033 Uiso 0.082(4) 1 calc R U P A 2
C3B C 0.745(3) 0.2095(19) 0.220(2) 0.0363(3) Uani 0.082(4) 1 d . . P A 2
H32A H 0.741227 0.298090 0.195470 0.044 Uiso 0.082(4) 1 calc R U P A 2
H32B H 0.827481 0.201010 0.292141 0.044 Uiso 0.082(4) 1 calc R U P A 2
C4B C 0.805(4) 0.136(2) 0.122(2) 0.0391(4) Uani 0.082(4) 1 d . . P A 2
H4B H 0.895308 0.183266 0.071989 0.047 Uiso 0.082(4) 1 calc R U P A 2
C5B C 0.646(6) 0.108(4) 0.045(3) 0.0394(4) Uani 0.082(4) 1 d . . P A 2
H52A H 0.625744 0.172406 -0.018850 0.047 Uiso 0.082(4) 1 calc R U P A 2
H52B H 0.653657 0.025009 0.006301 0.047 Uiso 0.082(4) 1 calc R U P A 2
O4 O 0.22959(11) 0.05139(8) 0.22120(9) 0.0402(2) Uani 1 1 d . . . . .
C6 C 0.34157(14) 0.05594(8) 0.13419(9) 0.0304(2) Uani 1 1 d . . . . .
C7 C 0.2988(2) 0.00528(13) 0.00739(12) 0.0491(3) Uani 1 1 d . . . . .
H7A H 0.403068 0.017600 -0.047216 0.074 Uiso 0.5 1 calc R U P . .
H7B H 0.271763 -0.083752 0.013591 0.074 Uiso 0.5 1 calc R U P . .
H7C H 0.193609 0.049068 -0.026575 0.074 Uiso 0.5 1 calc R U P . .
H7D H 0.175892 -0.028989 0.007083 0.074 Uiso 0.5 1 calc R U P . .
H7E H 0.307197 0.072362 -0.053724 0.074 Uiso 0.5 1 calc R U P . .
H7F H 0.385351 -0.060457 -0.013558 0.074 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3346(17) . ?
O1A H1A 0.8300 . ?
O2A C1A 1.1991(17) . ?
O3A C4A 1.421(2) . ?
O3A H3A 0.8300 . ?
N1A C6 1.329(2) . ?
N1A C2A 1.466(3) . ?
N1A C5A 1.470(3) . ?
C1A C2A 1.506(3) . ?
C2A C3A 1.533(4) . ?
C2A H2A 0.9900 . ?
C3A C4A 1.522(3) . ?
C3A H31A 0.9800 . ?
C3A H31B 0.9800 . ?
C4A C5A 1.517(3) . ?
C4A H4A 0.9900 . ?
C5A H51A 0.9800 . ?
C5A H51B 0.9800 . ?
O1B C1B 1.202(19) . ?
O1B H1B 0.8300 . ?
O2B C1B 1.35(2) . ?
O3B C4B 1.34(3) . ?
O3B H3B 0.8300 . ?
N1B C5B 1.33(4) . ?
N1B C2B 1.38(4) . ?
N1B C6 1.45(3) . ?
C1B C2B 1.64(4) . ?
C2B C3B 1.61(5) . ?
C2B H2B 0.9900 . ?
C3B C4B 1.38(3) . ?
C3B H32A 0.9800 . ?
C3B H32B 0.9800 . ?
C4B C5B 1.45(5) . ?
C4B H4B 0.9900 . ?
C5B H52A 0.9800 . ?
C5B H52B 0.9800 . ?
O4 C6 1.2410(14) . ?
C6 C7 1.4929(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C7 H7E 0.9700 . ?
C7 H7F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 120.69(16) . . ?
C6 N1A C5A 128.01(16) . . ?
C2A N1A C5A 111.2(2) . . ?
O2A C1A O1A 123.96(13) . . ?
O2A C1A C2A 122.43(13) . . ?
O1A C1A C2A 113.41(11) . . ?
N1A C2A C1A 114.0(2) . . ?
N1A C2A C3A 104.02(17) . . ?
C1A C2A C3A 111.62(16) . . ?
N1A C2A H2A 109.0 . . ?
C1A C2A H2A 109.0 . . ?
C3A C2A H2A 109.0 . . ?
C4A C3A C2A 103.43(13) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.0 . . ?
O3A C4A C5A 108.97(16) . . ?
O3A C4A C3A 111.11(13) . . ?
C5A C4A C3A 102.77(15) . . ?
O3A C4A H4A 111.2 . . ?
C5A C4A H4A 111.2 . . ?
C3A C4A H4A 111.2 . . ?
N1A C5A C4A 103.19(14) . . ?
N1A C5A H51A 111.1 . . ?
C4A C5A H51A 111.1 . . ?
N1A C5A H51B 111.1 . . ?
C4A C5A H51B 111.1 . . ?
H51A C5A H51B 109.1 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C5B N1B C2B 127(4) . . ?
C5B N1B C6 127(3) . . ?
C2B N1B C6 106(2) . . ?
O1B C1B O2B 123.8(17) . . ?
O1B C1B C2B 125.4(18) . . ?
O2B C1B C2B 110.8(15) . . ?
N1B C2B C3B 90(2) . . ?
N1B C2B C1B 110(3) . . ?
C3B C2B C1B 108(2) . . ?
N1B C2B H2B 115.2 . . ?
C3B C2B H2B 115.2 . . ?
C1B C2B H2B 115.2 . . ?
C4B C3B C2B 106.4(19) . . ?
C4B C3B H32A 110.5 . . ?
C2B C3B H32A 110.5 . . ?
C4B C3B H32B 110.5 . . ?
C2B C3B H32B 110.5 . . ?
H32A C3B H32B 108.6 . . ?
O3B C4B C3B 116(2) . . ?
O3B C4B C5B 105(2) . . ?
C3B C4B C5B 107(2) . . ?
O3B C4B H4B 109.3 . . ?
C3B C4B H4B 109.3 . . ?
C5B C4B H4B 109.3 . . ?
N1B C5B C4B 97(2) . . ?
N1B C5B H52A 112.3 . . ?
C4B C5B H52A 112.3 . . ?
N1B C5B H52B 112.3 . . ?
C4B C5B H52B 112.3 . . ?
H52A C5B H52B 109.9 . . ?
O4 C6 N1A 118.73(10) . . ?
O4 C6 N1B 127.3(10) . . ?
O4 C6 C7 121.93(11) . . ?
N1A C6 C7 119.33(12) . . ?
N1B C6 C7 110.7(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -56.6(3) . . . . ?
C5A N1A C2A C1A 126.4(2) . . . . ?
C6 N1A C2A C3A -178.42(17) . . . . ?
C5A N1A C2A C3A 4.6(2) . . . . ?
O2A C1A C2A N1A 151.69(17) . . . . ?
O1A C1A C2A N1A -33.3(2) . . . . ?
O2A C1A C2A C3A -90.79(18) . . . . ?
O1A C1A C2A C3A 84.18(15) . . . . ?
N1A C2A C3A C4A -26.8(2) . . . . ?
C1A C2A C3A C4A -150.20(13) . . . . ?
C2A C3A C4A O3A -77.71(17) . . . . ?
C2A C3A C4A C5A 38.70(17) . . . . ?
C6 N1A C5A C4A -157.21(19) . . . . ?
C2A N1A C5A C4A 19.5(2) . . . . ?
O3A C4A C5A N1A 82.4(2) . . . . ?
C3A C4A C5A N1A -35.6(2) . . . . ?
C5B N1B C2B C3B 6(4) . . . . ?
C6 N1B C2B C3B 180(2) . . . . ?
C5B N1B C2B C1B 116(4) . . . . ?
C6 N1B C2B C1B -71(3) . . . . ?
O1B C1B C2B N1B 150(2) . . . . ?
O2B C1B C2B N1B -29(3) . . . . ?
O1B C1B C2B C3B -113(2) . . . . ?
O2B C1B C2B C3B 69(2) . . . . ?
N1B C2B C3B C4B -24(3) . . . . ?
C1B C2B C3B C4B -134.9(19) . . . . ?
C2B C3B C4B O3B -82(3) . . . . ?
C2B C3B C4B C5B 35(3) . . . . ?
C2B N1B C5B C4B 14(5) . . . . ?
C6 N1B C5B C4B -159(3) . . . . ?
O3B C4B C5B N1B 95(3) . . . . ?
C3B C4B C5B N1B -29(3) . . . . ?
C2A N1A C6 O4 -1.7(3) . . . . ?
C5A N1A C6 O4 174.73(19) . . . . ?
C2A N1A C6 C7 177.46(17) . . . . ?
C5A N1A C6 C7 -6.1(3) . . . . ?
C5B N1B C6 O4 174(3) . . . . ?
C2B N1B C6 O4 0(3) . . . . ?
C5B N1B C6 C7 -8(4) . . . . ?
C2B N1B C6 C7 177.7(19) . . . . ?

_refine_diff_density_max         0.195
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_100Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966601'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_100Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.959 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_100Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0006 0.0007 '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 0.0018 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0036 0.0026 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3176(12)
_cell_length_b                   10.557(3)
_cell_length_c                   10.587(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     817.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9652
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.152
_diffrn_reflns_theta_max         28.540
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             2663
_reflns_number_gt                2662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.617
_reflns_Friedel_fraction_max     0.765
_reflns_Friedel_fraction_full    0.928

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0407P)²+0.0414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2663
_refine_ls_number_parameters     140
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.120
_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 0.34620(10) 0.33300(6) 0.22492(7) 0.01704(19) Uani 0.9690(15) 1 d D . P A
1
H1A H 0.298981 0.399783 0.253127 0.026 Uiso 0.9690(15) 1 calc R U P A 1
O2A O 0.38770(11) 0.28822(7) 0.43062(6) 0.02241(19) Uani 0.9690(15) 1 d D . P A
1
O3A O 0.87748(9) 0.01662(6) 0.20274(9) 0.0222(2) Uani 0.9690(15) 1 d D . P A 1
H3A H 0.991024 0.017184 0.214383 0.033 Uiso 0.9690(15) 1 calc R U P A 1
N1A N 0.50571(12) 0.10965(14) 0.15510(11) 0.0114(2) Uani 0.9690(15) 1 d D . P A
1
C1A C 0.41674(11) 0.26639(7) 0.32011(8) 0.01323(18) Uani 0.9690(15) 1 d D . P A
1
C2A C 0.55082(14) 0.16502(10) 0.27759(9) 0.01189(19) Uani 0.9690(15) 1 d D . P
A 1
H2A H 0.556790 0.096542 0.342728 0.014 Uiso 0.9690(15) 1 calc R U P A 1
C3A C 0.74310(14) 0.22009(8) 0.25657(12) 0.0161(2) Uani 0.9690(15) 1 d D . P A
1
H31A H 0.736793 0.309503 0.228719 0.019 Uiso 0.9690(15) 1 calc R U P A 1
H31B H 0.817422 0.214869 0.334537 0.019 Uiso 0.9690(15) 1 calc R U P A 1
C4A C 0.82141(12) 0.13561(9) 0.15294(9) 0.0166(2) Uani 0.9690(15) 1 d D . P A 1
H4A H 0.923965 0.178584 0.107546 0.020 Uiso 0.9690(15) 1 calc R U P A 1
C5A C 0.65879(14) 0.11470(15) 0.06601(10) 0.0168(2) Uani 0.9690(15) 1 d D . P A
1
H51A H 0.644621 0.185618 0.005614 0.020 Uiso 0.9690(15) 1 calc R U P A 1
H51B H 0.670692 0.034369 0.018479 0.020 Uiso 0.9690(15) 1 calc R U P A 1
O1B O 0.339(4) 0.320(2) 0.3775(19) 0.02241(19) Uani 0.0310(15) 1 d D . P A 2
H1B H 0.281411 0.388141 0.367693 0.034 Uiso 0.0310(15) 1 calc R U P A 2
O2B O 0.380(3) 0.3436(18) 0.169(2) 0.01704(19) Uani 0.0310(15) 1 d D . P A 2
O3B O 0.885(3) 0.023(2) 0.146(3) 0.0222(2) Uani 0.0310(15) 1 d D . P A 2
H3B H 0.830076 -0.016973 0.202836 0.033 Uiso 0.0310(15) 1 calc R U P A 2
N1B N 0.481(5) 0.108(5) 0.143(4) 0.0114(2) Uani 0.0310(15) 1 d D . P A 2
C1B C 0.410(3) 0.286(2) 0.272(2) 0.01323(18) Uani 0.0310(15) 1 d D . P A 2
C2B C 0.532(5) 0.169(3) 0.263(3) 0.01189(19) Uani 0.0310(15) 1 d D . P A 2
H2B H 0.508723 0.110377 0.335685 0.014 Uiso 0.0310(15) 1 calc R U P A 2
C3B C 0.736(4) 0.196(4) 0.250(4) 0.0161(2) Uani 0.0310(15) 1 d D . P A 2
H32A H 0.757674 0.289023 0.250161 0.019 Uiso 0.0310(15) 1 calc R U P A 2
H32B H 0.804313 0.158277 0.320977 0.019 Uiso 0.0310(15) 1 calc R U P A 2
C4B C 0.798(4) 0.140(3) 0.126(3) 0.0166(2) Uani 0.0310(15) 1 d D . P A 2
H4B H 0.879913 0.199462 0.079775 0.020 Uiso 0.0310(15) 1 calc R U P A 2
C5B C 0.630(5) 0.113(6) 0.050(3) 0.0168(2) Uani 0.0310(15) 1 d D . P A 2
H52A H 0.607993 0.180663 -0.012156 0.020 Uiso 0.0310(15) 1 calc R U P A 2
H52B H 0.641405 0.030939 0.005371 0.020 Uiso 0.0310(15) 1 calc R U P A 2
O4 O 0.22983(8) 0.05415(6) 0.22560(6) 0.01733(15) Uani 1 1 d . . . . .
C6 C 0.34090(10) 0.05724(7) 0.13646(7) 0.01310(15) Uani 1 1 d . . . . .
C7 C 0.29554(13) 0.00573(8) 0.00860(8) 0.02131(19) Uani 1 1 d . . . . .
H7A H 0.175394 -0.035203 0.011256 0.032 Uiso 0.5 1 calc R U P . .
H7B H 0.293272 0.075086 -0.052903 0.032 Uiso 0.5 1 calc R U P . .
H7C H 0.388228 -0.056446 -0.016309 0.032 Uiso 0.5 1 calc R U P . .
H7D H 0.395869 0.024161 -0.049894 0.032 Uiso 0.5 1 calc R U P . .
H7E H 0.277991 -0.086127 0.014266 0.032 Uiso 0.5 1 calc R U P . .
H7F H 0.183034 0.045404 -0.022329 0.032 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3329(10) . ?
O1A H1A 0.8400 . ?
O2A C1A 1.2111(10) . ?
O3A C4A 1.4228(11) . ?
O3A H3A 0.8400 . ?
N1A C6 1.3414(12) . ?
N1A C2A 1.4603(11) . ?
N1A C5A 1.4654(11) . ?
C1A C2A 1.5201(12) . ?
C2A C3A 1.5386(13) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.5256(14) . ?
C3A H31A 0.9900 . ?
C3A H31B 0.9900 . ?
C4A C5A 1.5204(13) . ?
C4A H4A 1.0000 . ?
C5A H51A 0.9900 . ?
C5A H51B 0.9900 . ?
O1B C1B 1.28(2) . ?
O1B H1B 0.8400 . ?
O2B C1B 1.27(2) . ?
O3B C4B 1.40(2) . ?
O3B H3B 0.8400 . ?
N1B C6 1.15(3) . ?
N1B C2B 1.47(2) . ?
N1B C5B 1.47(2) . ?
C1B C2B 1.53(2) . ?
C2B C3B 1.53(2) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.51(2) . ?
C3B H32A 0.9900 . ?
C3B H32B 0.9900 . ?
C4B C5B 1.49(2) . ?
C4B H4B 1.0000 . ?
C5B H52A 0.9900 . ?
C5B H52B 0.9900 . ?
O4 C6 1.2458(10) . ?
C6 C7 1.4961(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 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
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 119.93(9) . . ?
C6 N1A C5A 127.42(9) . . ?
C2A N1A C5A 112.59(8) . . ?
O2A C1A O1A 124.20(8) . . ?
O2A C1A C2A 122.22(8) . . ?
O1A C1A C2A 113.42(7) . . ?
N1A C2A C1A 113.51(8) . . ?
N1A C2A C3A 103.27(8) . . ?
C1A C2A C3A 111.53(9) . . ?
N1A C2A H2A 109.4 . . ?
C1A C2A H2A 109.4 . . ?
C3A C2A H2A 109.4 . . ?
C4A C3A C2A 103.10(7) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.78(9) . . ?
O3A C4A C3A 110.97(8) . . ?
C5A C4A C3A 103.07(7) . . ?
O3A C4A H4A 111.2 . . ?
C5A C4A H4A 111.2 . . ?
C3A C4A H4A 111.2 . . ?
N1A C5A C4A 102.36(7) . . ?
N1A C5A H51A 111.3 . . ?
C4A C5A H51A 111.3 . . ?
N1A C5A H51B 111.3 . . ?
C4A C5A H51B 111.3 . . ?
H51A C5A H51B 109.2 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C6 N1B C2B 119(3) . . ?
C6 N1B C5B 129(3) . . ?
C2B N1B C5B 112(2) . . ?
O2B C1B O1B 123(2) . . ?
O2B C1B C2B 116(2) . . ?
O1B C1B C2B 121(2) . . ?
N1B C2B C3B 105(2) . . ?
N1B C2B C1B 105(3) . . ?
C3B C2B C1B 115(3) . . ?
N1B C2B H2B 110.6 . . ?
C3B C2B H2B 110.6 . . ?
C1B C2B H2B 110.6 . . ?
C4B C3B C2B 107.1(19) . . ?
C4B C3B H32A 110.3 . . ?
C2B C3B H32A 110.3 . . ?
C4B C3B H32B 110.3 . . ?
C2B C3B H32B 110.3 . . ?
H32A C3B H32B 108.5 . . ?
O3B C4B C5B 107(3) . . ?
O3B C4B C3B 111(3) . . ?
C5B C4B C3B 107(2) . . ?
O3B C4B H4B 110.7 . . ?
C5B C4B H4B 110.7 . . ?
C3B C4B H4B 110.7 . . ?
N1B C5B C4B 105(2) . . ?
N1B C5B H52A 110.7 . . ?
C4B C5B H52A 110.7 . . ?
N1B C5B H52B 110.7 . . ?
C4B C5B H52B 110.7 . . ?
H52A C5B H52B 108.8 . . ?
N1B C6 O4 122.8(19) . . ?
O4 C6 N1A 119.07(8) . . ?
N1B C6 C7 115(2) . . ?
O4 C6 C7 122.08(7) . . ?
N1A C6 C7 118.85(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -55.91(16) . . . . ?
C5A N1A C2A C1A 126.63(11) . . . . ?
C6 N1A C2A C3A -176.84(11) . . . . ?
C5A N1A C2A C3A 5.71(13) . . . . ?
O2A C1A C2A N1A 151.48(10) . . . . ?
O1A C1A C2A N1A -32.91(12) . . . . ?
O2A C1A C2A C3A -92.37(11) . . . . ?
O1A C1A C2A C3A 83.24(9) . . . . ?
N1A C2A C3A C4A -27.65(11) . . . . ?
C1A C2A C3A C4A -149.90(8) . . . . ?
C2A C3A C4A O3A -77.00(9) . . . . ?
C2A C3A C4A C5A 39.29(10) . . . . ?
C6 N1A C5A C4A -158.63(13) . . . . ?
C2A N1A C5A C4A 18.59(14) . . . . ?
O3A C4A C5A N1A 82.60(12) . . . . ?
C3A C4A C5A N1A -35.24(11) . . . . ?
C6 N1B C2B C3B 167(4) . . . . ?
C5B N1B C2B C3B -8(5) . . . . ?
C6 N1B C2B C1B -72(5) . . . . ?
C5B N1B C2B C1B 113(4) . . . . ?
O2B C1B C2B N1B -37(4) . . . . ?
O1B C1B C2B N1B 140(3) . . . . ?
O2B C1B C2B C3B 77(3) . . . . ?
O1B C1B C2B C3B -106(3) . . . . ?
N1B C2B C3B C4B -5(4) . . . . ?
C1B C2B C3B C4B -120(3) . . . . ?
C2B C3B C4B O3B -100(3) . . . . ?
C2B C3B C4B C5B 16(4) . . . . ?
C6 N1B C5B C4B -156(5) . . . . ?
C2B N1B C5B C4B 18(5) . . . . ?
O3B C4B C5B N1B 98(4) . . . . ?
C3B C4B C5B N1B -21(5) . . . . ?
C2B N1B C6 O4 1(6) . . . . ?
C5B N1B C6 O4 176(4) . . . . ?
C2B N1B C6 C7 176(3) . . . . ?
C5B N1B C6 C7 -10(7) . . . . ?
C2A N1A C6 O4 -1.62(16) . . . . ?
C5A N1A C6 O4 175.42(12) . . . . ?
C2A N1A C6 C7 177.63(9) . . . . ?
C5A N1A C6 C7 -5.32(19) . . . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_260Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966607'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_260Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.952 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_260Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3159(19)
_cell_length_b                   10.646(7)
_cell_length_c                   10.712(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     834.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      260(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5301
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.129
_diffrn_reflns_theta_max         28.533
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             2697
_reflns_number_gt                2637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.608
_reflns_Friedel_fraction_max     0.751
_reflns_Friedel_fraction_full    0.925

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0697P)²+0.0068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 977 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(6)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2697
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.34570(17) 0.33110(9) 0.22396(15) 0.0427(3) Uani 0.910(4) 1 d . . P A 1
H1A H 0.309111 0.398822 0.250515 0.064 Uiso 0.910(4) 1 calc R U P A 1
O2A O 0.3847(2) 0.28540(12) 0.42596(13) 0.0543(4) Uani 0.910(4) 1 d . . P A 1
O3A O 0.87589(16) 0.01632(11) 0.2059(2) 0.0549(4) Uani 0.910(4) 1 d . . P A 1
H3A H 0.986692 0.016309 0.217460 0.082 Uiso 0.910(4) 1 calc R U P A 1
N1A N 0.5032(3) 0.10881(18) 0.15458(12) 0.0287(3) Uani 0.910(4) 1 d . . P A 1
C1A C 0.41408(17) 0.26391(11) 0.31777(14) 0.0333(3) Uani 0.910(4) 1 d . . P A 1
C2A C 0.5465(5) 0.1639(3) 0.27633(15) 0.0296(3) Uani 0.910(4) 1 d . . P A 1
H2A H 0.549583 0.097065 0.339169 0.036 Uiso 0.910(4) 1 calc R U P A 1
C3A C 0.7398(2) 0.21717(15) 0.26005(17) 0.0386(3) Uani 0.910(4) 1 d . . P A 1
H31A H 0.736010 0.304569 0.234582 0.046 Uiso 0.910(4) 1 calc R U P A 1
H31B H 0.809498 0.210209 0.336774 0.046 Uiso 0.910(4) 1 calc R U P A 1
C4A C 0.8211(2) 0.13495(16) 0.15778(19) 0.0413(4) Uani 0.910(4) 1 d . . P A 1
H4A H 0.922846 0.177378 0.115747 0.050 Uiso 0.910(4) 1 calc R U P A 1
C5A C 0.6608(4) 0.1159(2) 0.06963(14) 0.0419(4) Uani 0.910(4) 1 d . . P A 1
H51A H 0.648896 0.185887 0.012262 0.050 Uiso 0.910(4) 1 calc R U P A 1
H51B H 0.674284 0.038823 0.022168 0.050 Uiso 0.910(4) 1 calc R U P A 1
O1B O 0.342(2) 0.3168(15) 0.3722(13) 0.057(4) Uani 0.090(4) 1 d . . P A 2
H1B H 0.286170 0.382749 0.362271 0.085 Uiso 0.090(4) 1 calc R U P A 2
O2B O 0.381(3) 0.3417(14) 0.1658(16) 0.062(4) Uani 0.090(4) 1 d . . P A 2
O3B O 0.874(2) 0.0236(14) 0.151(2) 0.0549(4) Uani 0.090(4) 1 d . . P A 2
H3B H 0.810516 -0.009855 0.204906 0.082 Uiso 0.090(4) 1 calc R U P A 2
N1B N 0.524(4) 0.112(2) 0.1348(19) 0.0287(3) Uani 0.090(4) 1 d . . P A 2
C1B C 0.410(2) 0.2833(13) 0.2715(17) 0.0333(3) Uani 0.090(4) 1 d . . P A 2
C2B C 0.542(6) 0.164(4) 0.256(3) 0.0296(3) Uani 0.090(4) 1 d . . P A 2
H2B H 0.534495 0.102262 0.324434 0.036 Uiso 0.090(4) 1 calc R U P A 2
C3B C 0.746(3) 0.2074(17) 0.2209(19) 0.0386(3) Uani 0.090(4) 1 d . . P A 2
H32A H 0.747010 0.295517 0.198008 0.046 Uiso 0.090(4) 1 calc R U P A 2
H32B H 0.827315 0.195402 0.291365 0.046 Uiso 0.090(4) 1 calc R U P A 2
C4B C 0.802(3) 0.134(2) 0.120(2) 0.0413(4) Uani 0.090(4) 1 d . . P A 2
H4B H 0.891566 0.181029 0.071561 0.050 Uiso 0.090(4) 1 calc R U P A 2
C5B C 0.647(5) 0.109(3) 0.044(2) 0.0419(4) Uani 0.090(4) 1 d . . P A 2
H52A H 0.626477 0.173797 -0.018360 0.050 Uiso 0.090(4) 1 calc R U P A 2
H52B H 0.653351 0.027243 0.003319 0.050 Uiso 0.090(4) 1 calc R U P A 2
O4 O 0.22963(11) 0.05098(9) 0.22051(9) 0.0427(2) Uani 1 1 d . . . . .
C6 C 0.34183(14) 0.05558(8) 0.13370(9) 0.0322(2) Uani 1 1 d . . . . .
C7 C 0.2993(2) 0.00507(13) 0.00711(13) 0.0520(3) Uani 1 1 d . . . . .
H7A H 0.402692 0.017299 -0.046755 0.078 Uiso 0.5 1 calc R U P . .
H7B H 0.272611 -0.083004 0.013144 0.078 Uiso 0.5 1 calc R U P . .
H7C H 0.195346 0.048409 -0.026550 0.078 Uiso 0.5 1 calc R U P . .
H7D H 0.177740 -0.028830 0.006647 0.078 Uiso 0.5 1 calc R U P . .
H7E H 0.307821 0.071473 -0.053251 0.078 Uiso 0.5 1 calc R U P . .
H7F H 0.385086 -0.059940 -0.013557 0.078 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3310(17) . ?
O1A H1A 0.8200 . ?
O2A C1A 1.2007(17) . ?
O3A C4A 1.422(2) . ?
O3A H3A 0.8200 . ?
N1A C6 1.329(2) . ?
N1A C2A 1.465(3) . ?
N1A C5A 1.471(3) . ?
C1A C2A 1.506(4) . ?
C2A C3A 1.533(4) . ?
C2A H2A 0.9800 . ?
C3A C4A 1.523(3) . ?
C3A H31A 0.9700 . ?
C3A H31B 0.9700 . ?
C4A C5A 1.519(3) . ?
C4A H4A 0.9800 . ?
C5A H51A 0.9700 . ?
C5A H51B 0.9700 . ?
O1B C1B 1.238(17) . ?
O1B H1B 0.8200 . ?
O2B C1B 1.31(2) . ?
O3B C4B 1.33(2) . ?
O3B H3B 0.8200 . ?
N1B C5B 1.33(4) . ?
N1B C2B 1.42(4) . ?
N1B C6 1.46(3) . ?
C1B C2B 1.61(4) . ?
C2B C3B 1.61(5) . ?
C2B H2B 0.9800 . ?
C3B C4B 1.39(3) . ?
C3B H32A 0.9700 . ?
C3B H32B 0.9700 . ?
C4B C5B 1.43(4) . ?
C4B H4B 0.9800 . ?
C5B H52A 0.9700 . ?
C5B H52B 0.9700 . ?
O4 C6 1.2414(15) . ?
C6 C7 1.4916(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C7 H7F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 120.86(18) . . ?
C6 N1A C5A 127.90(14) . . ?
C2A N1A C5A 111.2(2) . . ?
O2A C1A O1A 123.99(13) . . ?
O2A C1A C2A 122.29(13) . . ?
O1A C1A C2A 113.52(12) . . ?
N1A C2A C1A 114.0(2) . . ?
N1A C2A C3A 104.25(19) . . ?
C1A C2A C3A 111.4(2) . . ?
N1A C2A H2A 109.0 . . ?
C1A C2A H2A 109.0 . . ?
C3A C2A H2A 109.0 . . ?
C4A C3A C2A 103.27(14) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.91(16) . . ?
O3A C4A C3A 111.09(14) . . ?
C5A C4A C3A 102.85(15) . . ?
O3A C4A H4A 111.2 . . ?
C5A C4A H4A 111.2 . . ?
C3A C4A H4A 111.2 . . ?
N1A C5A C4A 103.14(13) . . ?
N1A C5A H51A 111.1 . . ?
C4A C5A H51A 111.1 . . ?
N1A C5A H51B 111.1 . . ?
C4A C5A H51B 111.1 . . ?
H51A C5A H51B 109.1 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C5B N1B C2B 129(3) . . ?
C5B N1B C6 127(2) . . ?
C2B N1B C6 104(2) . . ?
O1B C1B O2B 123.5(15) . . ?
O1B C1B C2B 123.8(18) . . ?
O2B C1B C2B 112.7(15) . . ?
N1B C2B C1B 110(2) . . ?
N1B C2B C3B 89(2) . . ?
C1B C2B C3B 111(2) . . ?
N1B C2B H2B 114.8 . . ?
C1B C2B H2B 114.8 . . ?
C3B C2B H2B 114.8 . . ?
C4B C3B C2B 106.9(18) . . ?
C4B C3B H32A 110.3 . . ?
C2B C3B H32A 110.3 . . ?
C4B C3B H32B 110.3 . . ?
C2B C3B H32B 110.3 . . ?
H32A C3B H32B 108.6 . . ?
O3B C4B C3B 115.0(18) . . ?
O3B C4B C5B 107(2) . . ?
C3B C4B C5B 109(2) . . ?
O3B C4B H4B 108.7 . . ?
C3B C4B H4B 108.7 . . ?
C5B C4B H4B 108.7 . . ?
N1B C5B C4B 96(2) . . ?
N1B C5B H52A 112.5 . . ?
C4B C5B H52A 112.5 . . ?
N1B C5B H52B 112.5 . . ?
C4B C5B H52B 112.5 . . ?
H52A C5B H52B 110.0 . . ?
O4 C6 N1A 118.58(10) . . ?
O4 C6 N1B 127.8(8) . . ?
O4 C6 C7 121.94(11) . . ?
N1A C6 C7 119.48(11) . . ?
N1B C6 C7 110.2(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -56.8(3) . . . . ?
C5A N1A C2A C1A 126.2(2) . . . . ?
C6 N1A C2A C3A -178.55(16) . . . . ?
C5A N1A C2A C3A 4.5(3) . . . . ?
O2A C1A C2A N1A 151.68(18) . . . . ?
O1A C1A C2A N1A -33.3(3) . . . . ?
O2A C1A C2A C3A -90.66(18) . . . . ?
O1A C1A C2A C3A 84.37(16) . . . . ?
N1A C2A C3A C4A -26.7(2) . . . . ?
C1A C2A C3A C4A -150.10(13) . . . . ?
C2A C3A C4A O3A -77.77(16) . . . . ?
C2A C3A C4A C5A 38.60(17) . . . . ?
C6 N1A C5A C4A -157.12(18) . . . . ?
C2A N1A C5A C4A 19.5(2) . . . . ?
O3A C4A C5A N1A 82.36(19) . . . . ?
C3A C4A C5A N1A -35.56(19) . . . . ?
C5B N1B C2B C1B 113(3) . . . . ?
C6 N1B C2B C1B -70(3) . . . . ?
C5B N1B C2B C3B 1(4) . . . . ?
C6 N1B C2B C3B 178.3(17) . . . . ?
O1B C1B C2B N1B 151(2) . . . . ?
O2B C1B C2B N1B -29(3) . . . . ?
O1B C1B C2B C3B -112(2) . . . . ?
O2B C1B C2B C3B 68(2) . . . . ?
N1B C2B C3B C4B -21(2) . . . . ?
C1B C2B C3B C4B -131.9(19) . . . . ?
C2B C3B C4B O3B -85(2) . . . . ?
C2B C3B C4B C5B 35(3) . . . . ?
C2B N1B C5B C4B 18(4) . . . . ?
C6 N1B C5B C4B -159(2) . . . . ?
O3B C4B C5B N1B 95(2) . . . . ?
C3B C4B C5B N1B -30(3) . . . . ?
C2A N1A C6 O4 -1.6(2) . . . . ?
C5A N1A C6 O4 174.77(18) . . . . ?
C2A N1A C6 C7 177.49(18) . . . . ?
C5A N1A C6 C7 -6.2(3) . . . . ?
C5B N1B C6 O4 175(2) . . . . ?
C2B N1B C6 O4 -2(3) . . . . ?
C5B N1B C6 C7 -7(3) . . . . ?
C2B N1B C6 C7 176.0(18) . . . . ?

_refine_diff_density_max         0.162
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_300Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966605'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_300Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.969 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_300Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3128(17)
_cell_length_b                   10.670(10)
_cell_length_c                   10.772(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     840.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5337
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.098
_diffrn_reflns_theta_max         28.558
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             2739
_reflns_number_gt                2670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.606
_reflns_Friedel_fraction_max     0.753
_reflns_Friedel_fraction_full    0.930

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0904P)²+0.0096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(8)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2739
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.3459(2) 0.33013(13) 0.22281(19) 0.0497(4) Uani 0.861(4) 1 d . . P A 1
H1A H 0.309409 0.397671 0.249396 0.075 Uiso 0.861(4) 1 calc R U P A 1
O2A O 0.3835(4) 0.28387(19) 0.42372(19) 0.0642(6) Uani 0.861(4) 1 d . . P A 1
O3A O 0.8756(2) 0.01571(18) 0.2085(3) 0.0642(7) Uani 0.861(4) 1 d . . P A 1
H3A H 0.881288 -0.035711 0.152051 0.096 Uiso 0.861(4) 1 calc R U P A 1
N1A N 0.5026(4) 0.1082(3) 0.15429(16) 0.0335(4) Uani 0.861(4) 1 d . . P A 1
C1A C 0.4132(3) 0.26266(15) 0.31584(16) 0.0390(4) Uani 0.861(4) 1 d . . P A 1
C2A C 0.5440(11) 0.1635(6) 0.2755(3) 0.0351(6) Uani 0.861(4) 1 d . . P A 1
H2A H 0.545401 0.096740 0.338017 0.042 Uiso 0.861(4) 1 calc R U P A 1
C3A C 0.7391(4) 0.2159(3) 0.2614(2) 0.0459(5) Uani 0.861(4) 1 d . . P A 1
H31A H 0.736682 0.303339 0.236774 0.055 Uiso 0.861(4) 1 calc R U P A 1
H31B H 0.807189 0.207985 0.338262 0.055 Uiso 0.861(4) 1 calc R U P A 1
C4A C 0.8219(4) 0.1342(3) 0.1595(3) 0.0495(7) Uani 0.861(4) 1 d . . P A 1
H4A H 0.924330 0.176468 0.118460 0.059 Uiso 0.861(4) 1 calc R U P A 1
C5A C 0.6623(6) 0.1160(3) 0.0715(2) 0.0499(6) Uani 0.861(4) 1 d . . P A 1
H51A H 0.651266 0.186289 0.014947 0.060 Uiso 0.861(4) 1 calc R U P A 1
H51B H 0.676422 0.039555 0.023718 0.060 Uiso 0.861(4) 1 calc R U P A 1
O1B O 0.340(2) 0.3150(12) 0.3686(12) 0.062(3) Uani 0.139(4) 1 d . . P A 2
H1B H 0.282875 0.380788 0.361596 0.093 Uiso 0.139(4) 1 calc R U P A 2
O2B O 0.376(2) 0.3383(14) 0.1612(13) 0.075(4) Uani 0.139(4) 1 d . . P A 2
O3B O 0.8744(18) 0.0215(13) 0.1512(19) 0.0642(7) Uani 0.139(4) 1 d . . P A 2
H3B H 0.869831 0.011617 0.226615 0.096 Uiso 0.139(4) 1 calc R U P A 2
N1B N 0.520(4) 0.108(2) 0.1326(16) 0.0335(4) Uani 0.139(4) 1 d . . P A 2
C1B C 0.4095(19) 0.2845(11) 0.2623(13) 0.0390(4) Uani 0.139(4) 1 d . . P A 2
C2B C 0.548(7) 0.161(4) 0.257(3) 0.0351(6) Uani 0.139(4) 1 d . . P A 2
H2B H 0.538610 0.102237 0.326920 0.042 Uiso 0.139(4) 1 calc R U P A 2
C3B C 0.742(3) 0.2063(19) 0.2252(18) 0.0459(5) Uani 0.139(4) 1 d . . P A 2
H32A H 0.740701 0.294655 0.204127 0.055 Uiso 0.139(4) 1 calc R U P A 2
H32B H 0.823182 0.194603 0.295739 0.055 Uiso 0.139(4) 1 calc R U P A 2
C4B C 0.806(3) 0.134(2) 0.122(2) 0.0495(7) Uani 0.139(4) 1 d . . P A 2
H4B H 0.897327 0.182519 0.075700 0.059 Uiso 0.139(4) 1 calc R U P A 2
C5B C 0.649(5) 0.110(3) 0.0424(18) 0.0499(6) Uani 0.139(4) 1 d . . P A 2
H52A H 0.628451 0.176560 -0.017207 0.060 Uiso 0.139(4) 1 calc R U P A 2
H52B H 0.658498 0.030160 -0.000359 0.060 Uiso 0.139(4) 1 calc R U P A 2
O4 O 0.22987(16) 0.04913(13) 0.21765(13) 0.0501(4) Uani 1 1 d . . . . .
C6 C 0.34243(18) 0.05443(12) 0.13171(12) 0.0379(3) Uani 1 1 d . . . . .
C7 C 0.3012(4) 0.0041(2) 0.00593(18) 0.0622(6) Uani 1 1 d . . . . .
H7A H 0.404770 0.016946 -0.047355 0.093 Uiso 0.5 1 calc R U P . .
H7B H 0.275392 -0.083877 0.011735 0.093 Uiso 0.5 1 calc R U P . .
H7C H 0.196905 0.046914 -0.027721 0.093 Uiso 0.5 1 calc R U P . .
H7D H 0.179941 -0.030291 0.005128 0.093 Uiso 0.5 1 calc R U P . .
H7E H 0.309320 0.070532 -0.053962 0.093 Uiso 0.5 1 calc R U P . .
H7F H 0.387806 -0.060259 -0.014507 0.093 Uiso 0.5 1 calc R U P . .


_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 C1A 1.328(2) . ?
O1A H1A 0.8200 . ?
O2A C1A 1.204(2) . ?
O3A C4A 1.425(3) . ?
O3A H3A 0.8200 . ?
N1A C6 1.327(3) . ?
N1A C2A 1.465(5) . ?
N1A C5A 1.472(4) . ?
C1A C2A 1.491(7) . ?
C2A C3A 1.540(8) . ?
C2A H2A 0.9800 . ?
C3A C4A 1.527(4) . ?
C3A H31A 0.9700 . ?
C3A H31B 0.9700 . ?
C4A C5A 1.516(4) . ?
C4A H4A 0.9800 . ?
C5A H51A 0.9700 . ?
C5A H51B 0.9700 . ?
O1B C1B 1.295(15) . ?
O1B H1B 0.8200 . ?
O2B C1B 1.255(18) . ?
O3B C4B 1.34(2) . ?
O3B H3B 0.8200 . ?
N1B C5B 1.35(3) . ?
N1B C6 1.42(3) . ?
N1B C2B 1.47(4) . ?
C1B C2B 1.66(5) . ?
C2B C3B 1.54(6) . ?
C2B H2B 0.9800 . ?
C3B C4B 1.43(3) . ?
C3B H32A 0.9700 . ?
C3B H32B 0.9700 . ?
C4B C5B 1.46(4) . ?
C4B H4B 0.9800 . ?
C5B H52A 0.9700 . ?
C5B H52B 0.9700 . ?
O4 C6 1.240(2) . ?
C6 C7 1.488(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C7 H7F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 121.3(3) . . ?
C6 N1A C5A 127.9(2) . . ?
C2A N1A C5A 110.7(4) . . ?
O2A C1A O1A 124.03(19) . . ?
O2A C1A C2A 122.0(2) . . ?
O1A C1A C2A 113.7(2) . . ?
N1A C2A C1A 114.4(5) . . ?
N1A C2A C3A 104.5(3) . . ?
C1A C2A C3A 111.4(4) . . ?
N1A C2A H2A 108.8 . . ?
C1A C2A H2A 108.8 . . ?
C3A C2A H2A 108.8 . . ?
C4A C3A C2A 103.4(2) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 109.3(2) . . ?
O3A C4A C3A 110.5(2) . . ?
C5A C4A C3A 102.5(2) . . ?
O3A C4A H4A 111.4 . . ?
C5A C4A H4A 111.4 . . ?
C3A C4A H4A 111.4 . . ?
N1A C5A C4A 103.9(2) . . ?
N1A C5A H51A 111.0 . . ?
C4A C5A H51A 111.0 . . ?
N1A C5A H51B 111.0 . . ?
C4A C5A H51B 111.0 . . ?
H51A C5A H51B 109.0 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C5B N1B C6 130(2) . . ?
C5B N1B C2B 124(3) . . ?
C6 N1B C2B 107(2) . . ?
O2B C1B O1B 125.2(14) . . ?
O2B C1B C2B 116.9(15) . . ?
O1B C1B C2B 117.8(16) . . ?
N1B C2B C3B 92(2) . . ?
N1B C2B C1B 104(3) . . ?
C3B C2B C1B 109(3) . . ?
N1B C2B H2B 116.1 . . ?
C3B C2B H2B 116.1 . . ?
C1B C2B H2B 116.1 . . ?
C4B C3B C2B 108(2) . . ?
C4B C3B H32A 110.1 . . ?
C2B C3B H32A 110.1 . . ?
C4B C3B H32B 110.1 . . ?
C2B C3B H32B 110.1 . . ?
H32A C3B H32B 108.5 . . ?
O3B C4B C3B 114.8(18) . . ?
O3B C4B C5B 106(2) . . ?
C3B C4B C5B 107(2) . . ?
O3B C4B H4B 109.5 . . ?
C3B C4B H4B 109.5 . . ?
C5B C4B H4B 109.5 . . ?
N1B C5B C4B 97.4(18) . . ?
N1B C5B H52A 112.3 . . ?
C4B C5B H52A 112.3 . . ?
N1B C5B H52B 112.3 . . ?
C4B C5B H52B 112.3 . . ?
H52A C5B H52B 109.9 . . ?
O4 C6 N1A 117.96(13) . . ?
O4 C6 N1B 128.4(7) . . ?
O4 C6 C7 121.93(15) . . ?
N1A C6 C7 120.11(16) . . ?
N1B C6 C7 109.7(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -57.2(5) . . . . ?
C5A N1A C2A C1A 125.9(4) . . . . ?
C6 N1A C2A C3A -179.3(3) . . . . ?
C5A N1A C2A C3A 3.8(5) . . . . ?
O2A C1A C2A N1A 151.8(3) . . . . ?
O1A C1A C2A N1A -33.3(6) . . . . ?
O2A C1A C2A C3A -90.0(3) . . . . ?
O1A C1A C2A C3A 84.9(3) . . . . ?
N1A C2A C3A C4A -26.0(4) . . . . ?
C1A C2A C3A C4A -150.1(3) . . . . ?
C2A C3A C4A O3A -78.3(3) . . . . ?
C2A C3A C4A C5A 38.0(3) . . . . ?
C6 N1A C5A C4A -156.5(3) . . . . ?
C2A N1A C5A C4A 20.1(4) . . . . ?
O3A C4A C5A N1A 81.5(3) . . . . ?
C3A C4A C5A N1A -35.7(3) . . . . ?
C5B N1B C2B C3B 2(4) . . . . ?
C6 N1B C2B C3B 179.4(19) . . . . ?
C5B N1B C2B C1B 112(3) . . . . ?
C6 N1B C2B C1B -70(3) . . . . ?
O2B C1B C2B N1B -29(4) . . . . ?
O1B C1B C2B N1B 149(2) . . . . ?
O2B C1B C2B C3B 69(3) . . . . ?
O1B C1B C2B C3B -113.5(19) . . . . ?
N1B C2B C3B C4B -21(3) . . . . ?
C1B C2B C3B C4B -127(2) . . . . ?
C2B C3B C4B O3B -82(3) . . . . ?
C2B C3B C4B C5B 35(3) . . . . ?
C6 N1B C5B C4B -160(2) . . . . ?
C2B N1B C5B C4B 18(4) . . . . ?
O3B C4B C5B N1B 93(2) . . . . ?
C3B C4B C5B N1B -30(2) . . . . ?
C2A N1A C6 O4 -2.0(4) . . . . ?
C5A N1A C6 O4 174.3(3) . . . . ?
C2A N1A C6 C7 177.2(3) . . . . ?
C5A N1A C6 C7 -6.4(4) . . . . ?
C5B N1B C6 O4 176(2) . . . . ?
C2B N1B C6 O4 -1(3) . . . . ?
C5B N1B C6 C7 -5(3) . . . . ?
C2B N1B C6 C7 177(2) . . . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_290Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966608'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_290Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.967 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_290Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3140(18)
_cell_length_b                   10.665(9)
_cell_length_c                   10.755(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     838.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5316
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.102
_diffrn_reflns_theta_max         28.552
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             2723
_reflns_number_gt                2635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.606
_reflns_Friedel_fraction_max     0.752
_reflns_Friedel_fraction_full    0.928

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.1020P)²+0.0011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 966 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(8)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2723
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.3458(2) 0.33027(12) 0.22276(18) 0.0482(4) Uani 0.876(4) 1 d . . P A 1
H1A H 0.309287 0.397893 0.249187 0.072 Uiso 0.876(4) 1 calc R U P A 1
O2A O 0.3838(4) 0.28408(18) 0.42417(18) 0.0622(6) Uani 0.876(4) 1 d . . P A 1
O3A O 0.8758(2) 0.01595(18) 0.2079(3) 0.0621(7) Uani 0.876(4) 1 d . . P A 1
H3A H 0.881388 -0.035393 0.151228 0.093 Uiso 0.876(4) 1 calc R U P A 1
N1A N 0.5033(5) 0.1084(3) 0.15436(16) 0.0328(4) Uani 0.876(4) 1 d . . P A 1
C1A C 0.4135(2) 0.26310(14) 0.31618(16) 0.0375(4) Uani 0.876(4) 1 d . . P A 1
C2A C 0.5447(7) 0.1634(4) 0.27597(18) 0.0332(5) Uani 0.876(4) 1 d . . P A 1
H2A H 0.546340 0.096657 0.338594 0.040 Uiso 0.876(4) 1 calc R U P A 1
C3A C 0.7394(4) 0.2162(2) 0.2612(2) 0.0442(5) Uani 0.876(4) 1 d . . P A 1
H31A H 0.736631 0.303588 0.236373 0.053 Uiso 0.876(4) 1 calc R U P A 1
H31B H 0.808098 0.208483 0.337996 0.053 Uiso 0.876(4) 1 calc R U P A 1
C4A C 0.8216(3) 0.1343(2) 0.1592(3) 0.0472(6) Uani 0.876(4) 1 d . . P A 1
H4A H 0.923782 0.176671 0.117864 0.057 Uiso 0.876(4) 1 calc R U P A 1
C5A C 0.6618(5) 0.1159(3) 0.0709(2) 0.0474(5) Uani 0.876(4) 1 d . . P A 1
H51A H 0.650536 0.186078 0.014063 0.057 Uiso 0.876(4) 1 calc R U P A 1
H51B H 0.675658 0.039242 0.023231 0.057 Uiso 0.876(4) 1 calc R U P A 1
O1B O 0.340(2) 0.3156(15) 0.3704(14) 0.064(4) Uani 0.124(4) 1 d . . P A 2
H1B H 0.282562 0.381323 0.363947 0.096 Uiso 0.124(4) 1 calc R U P A 2
O2B O 0.379(3) 0.3392(14) 0.1604(14) 0.069(4) Uani 0.124(4) 1 d . . P A 2
O3B O 0.872(2) 0.0219(15) 0.153(2) 0.0621(7) Uani 0.124(4) 1 d . . P A 2
H3B H 0.865245 0.014883 0.228615 0.093 Uiso 0.124(4) 1 calc R U P A 2
N1B N 0.518(5) 0.108(3) 0.1336(19) 0.0328(4) Uani 0.124(4) 1 d . . P A 2
C1B C 0.410(2) 0.2854(12) 0.2624(14) 0.0375(4) Uani 0.124(4) 1 d . . P A 2
C2B C 0.546(6) 0.162(3) 0.254(2) 0.0332(5) Uani 0.124(4) 1 d . . P A 2
H2B H 0.537753 0.103930 0.324193 0.040 Uiso 0.124(4) 1 calc R U P A 2
C3B C 0.743(4) 0.2086(19) 0.2232(19) 0.0442(5) Uani 0.124(4) 1 d . . P A 2
H32A H 0.742173 0.297051 0.201984 0.053 Uiso 0.124(4) 1 calc R U P A 2
H32B H 0.823653 0.196451 0.293915 0.053 Uiso 0.124(4) 1 calc R U P A 2
C4B C 0.805(3) 0.135(2) 0.118(2) 0.0472(6) Uani 0.124(4) 1 d . . P A 2
H4B H 0.898143 0.181041 0.071981 0.057 Uiso 0.124(4) 1 calc R U P A 2
C5B C 0.649(5) 0.112(2) 0.0393(18) 0.0474(5) Uani 0.124(4) 1 d . . P A 2
H52A H 0.627711 0.179650 -0.018841 0.057 Uiso 0.124(4) 1 calc R U P A 2
H52B H 0.658699 0.032856 -0.005221 0.057 Uiso 0.124(4) 1 calc R U P A 2
O4 O 0.22973(16) 0.04964(13) 0.21824(13) 0.0485(4) Uani 1 1 d . . . . .
C6 C 0.34230(18) 0.05481(11) 0.13230(12) 0.0366(3) Uani 1 1 d . . . . .
C7 C 0.3002(4) 0.00421(18) 0.00638(18) 0.0595(5) Uani 1 1 d . . . . .
H7A H 0.403465 0.016708 -0.047281 0.089 Uiso 0.5 1 calc R U P . .
H7B H 0.274029 -0.083785 0.012453 0.089 Uiso 0.5 1 calc R U P . .
H7C H 0.195860 0.047121 -0.027170 0.089 Uiso 0.5 1 calc R U P . .
H7D H 0.178771 -0.030011 0.005949 0.089 Uiso 0.5 1 calc R U P . .
H7E H 0.308207 0.070481 -0.053785 0.089 Uiso 0.5 1 calc R U P . .
H7F H 0.386376 -0.060425 -0.014162 0.089 Uiso 0.5 1 calc R U P . .


_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 C1A 1.329(2) . ?
O1A H1A 0.8200 . ?
O2A C1A 1.203(2) . ?
O3A C4A 1.423(3) . ?
O3A H3A 0.8200 . ?
N1A C6 1.330(4) . ?
N1A C2A 1.465(4) . ?
N1A C5A 1.469(4) . ?
C1A C2A 1.496(5) . ?
C2A C3A 1.540(6) . ?
C2A H2A 0.9800 . ?
C3A C4A 1.525(4) . ?
C3A H31A 0.9700 . ?
C3A H31B 0.9700 . ?
C4A C5A 1.518(4) . ?
C4A H4A 0.9800 . ?
C5A H51A 0.9700 . ?
C5A H51B 0.9700 . ?
O1B C1B 1.309(17) . ?
O1B H1B 0.8200 . ?
O2B C1B 1.257(19) . ?
O3B C4B 1.35(2) . ?
O3B H3B 0.8200 . ?
N1B C5B 1.40(3) . ?
N1B C6 1.40(3) . ?
N1B C2B 1.44(4) . ?
C1B C2B 1.65(4) . ?
C2B C3B 1.56(5) . ?
C2B H2B 0.9800 . ?
C3B C4B 1.45(3) . ?
C3B H32A 0.9700 . ?
C3B H32B 0.9700 . ?
C4B C5B 1.44(3) . ?
C4B H4B 0.9800 . ?
C5B H52A 0.9700 . ?
C5B H52B 0.9700 . ?
O4 C6 1.239(2) . ?
C6 C7 1.490(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C7 H7F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 120.9(3) . . ?
C6 N1A C5A 127.8(2) . . ?
C2A N1A C5A 111.2(3) . . ?
O2A C1A O1A 124.22(19) . . ?
O2A C1A C2A 121.82(19) . . ?
O1A C1A C2A 113.78(15) . . ?
N1A C2A C1A 114.2(3) . . ?
N1A C2A C3A 104.2(3) . . ?
C1A C2A C3A 111.3(3) . . ?
N1A C2A H2A 109.0 . . ?
C1A C2A H2A 109.0 . . ?
C3A C2A H2A 109.0 . . ?
C4A C3A C2A 103.3(2) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 109.2(2) . . ?
O3A C4A C3A 110.7(2) . . ?
C5A C4A C3A 102.8(2) . . ?
O3A C4A H4A 111.3 . . ?
C5A C4A H4A 111.3 . . ?
C3A C4A H4A 111.3 . . ?
N1A C5A C4A 103.4(2) . . ?
N1A C5A H51A 111.1 . . ?
C4A C5A H51A 111.1 . . ?
N1A C5A H51B 111.1 . . ?
C4A C5A H51B 111.1 . . ?
H51A C5A H51B 109.0 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C5B N1B C6 129(2) . . ?
C5B N1B C2B 123(3) . . ?
C6 N1B C2B 108(2) . . ?
O2B C1B O1B 126.5(16) . . ?
O2B C1B C2B 114.9(14) . . ?
O1B C1B C2B 118.6(15) . . ?
N1B C2B C3B 94(2) . . ?
N1B C2B C1B 107(2) . . ?
C3B C2B C1B 109(2) . . ?
N1B C2B H2B 115.2 . . ?
C3B C2B H2B 115.2 . . ?
C1B C2B H2B 115.2 . . ?
C4B C3B C2B 106.3(19) . . ?
C4B C3B H32A 110.5 . . ?
C2B C3B H32A 110.5 . . ?
C4B C3B H32B 110.5 . . ?
C2B C3B H32B 110.5 . . ?
H32A C3B H32B 108.7 . . ?
O3B C4B C5B 107(2) . . ?
O3B C4B C3B 112.6(18) . . ?
C5B C4B C3B 108(2) . . ?
O3B C4B H4B 109.7 . . ?
C5B C4B H4B 109.7 . . ?
C3B C4B H4B 109.7 . . ?
N1B C5B C4B 96.8(19) . . ?
N1B C5B H52A 112.4 . . ?
C4B C5B H52A 112.4 . . ?
N1B C5B H52B 112.4 . . ?
C4B C5B H52B 112.4 . . ?
H52A C5B H52B 109.9 . . ?
O4 C6 N1A 118.31(13) . . ?
O4 C6 N1B 128.2(9) . . ?
O4 C6 C7 121.63(15) . . ?
N1A C6 C7 120.05(16) . . ?
N1B C6 C7 110.1(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -57.4(4) . . . . ?
C5A N1A C2A C1A 125.7(3) . . . . ?
C6 N1A C2A C3A -179.0(3) . . . . ?
C5A N1A C2A C3A 4.1(4) . . . . ?
O2A C1A C2A N1A 151.8(3) . . . . ?
O1A C1A C2A N1A -32.9(4) . . . . ?
O2A C1A C2A C3A -90.5(2) . . . . ?
O1A C1A C2A C3A 84.8(2) . . . . ?
N1A C2A C3A C4A -26.3(3) . . . . ?
C1A C2A C3A C4A -149.81(18) . . . . ?
C2A C3A C4A O3A -78.2(2) . . . . ?
C2A C3A C4A C5A 38.3(2) . . . . ?
C6 N1A C5A C4A -156.7(3) . . . . ?
C2A N1A C5A C4A 19.9(3) . . . . ?
O3A C4A C5A N1A 81.9(3) . . . . ?
C3A C4A C5A N1A -35.6(3) . . . . ?
C5B N1B C2B C3B -1(3) . . . . ?
C6 N1B C2B C3B 179.9(19) . . . . ?
C5B N1B C2B C1B 110(3) . . . . ?
C6 N1B C2B C1B -69(3) . . . . ?
O2B C1B C2B N1B -31(3) . . . . ?
O1B C1B C2B N1B 147(2) . . . . ?
O2B C1B C2B C3B 69(2) . . . . ?
O1B C1B C2B C3B -112.5(18) . . . . ?
N1B C2B C3B C4B -20(2) . . . . ?
C1B C2B C3B C4B -129.1(18) . . . . ?
C2B C3B C4B O3B -83(2) . . . . ?
C2B C3B C4B C5B 36(2) . . . . ?
C6 N1B C5B C4B -160(3) . . . . ?
C2B N1B C5B C4B 21(3) . . . . ?
O3B C4B C5B N1B 89(2) . . . . ?
C3B C4B C5B N1B -32(2) . . . . ?
C2A N1A C6 O4 -1.8(4) . . . . ?
C5A N1A C6 O4 174.5(3) . . . . ?
C2A N1A C6 C7 177.5(2) . . . . ?
C5A N1A C6 C7 -6.2(4) . . . . ?
C5B N1B C6 O4 178(2) . . . . ?
C2B N1B C6 O4 -3(3) . . . . ?
C5B N1B C6 C7 -3(3) . . . . ?
C2B N1B C6 C7 176.1(18) . . . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_270Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966609'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_270Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.951 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_270Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3156(18)
_cell_length_b                   10.651(7)
_cell_length_c                   10.725(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     835.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5276
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.128
_diffrn_reflns_theta_max         28.564
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             2697
_reflns_number_gt                2666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.605
_reflns_Friedel_fraction_max     0.747
_reflns_Friedel_fraction_full    0.925

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0534P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1001 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2697
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.34576(18) 0.33097(10) 0.22359(15) 0.0445(3) Uani 0.904(3) 1 d . . P A 1
H1A H 0.309192 0.398663 0.250134 0.067 Uiso 0.904(3) 1 calc R U P A 1
O2A O 0.3846(3) 0.28523(13) 0.42556(13) 0.0567(4) Uani 0.904(3) 1 d . . P A 1
O3A O 0.87587(17) 0.01627(12) 0.2064(2) 0.0576(4) Uani 0.904(3) 1 d . . P A 1
H3A H 0.986658 0.016134 0.217974 0.086 Uiso 0.904(3) 1 calc R U P A 1
N1A N 0.5034(4) 0.1087(3) 0.15441(16) 0.0304(3) Uani 0.904(3) 1 d . . P A 1
C1A C 0.41383(18) 0.26377(11) 0.31719(13) 0.0349(3) Uani 0.904(3) 1 d . . P A 1
C2A C 0.5458(7) 0.1637(4) 0.2760(2) 0.0312(4) Uani 0.904(3) 1 d . . P A 1
H2A H 0.548339 0.096821 0.338803 0.037 Uiso 0.904(3) 1 calc R U P A 1
C3A C 0.7397(3) 0.21678(15) 0.26027(17) 0.0402(3) Uani 0.904(3) 1 d . . P A 1
H31A H 0.736172 0.304217 0.235077 0.048 Uiso 0.904(3) 1 calc R U P A 1
H31B H 0.808977 0.209547 0.337034 0.048 Uiso 0.904(3) 1 calc R U P A 1
C4A C 0.8215(2) 0.13485(17) 0.15805(19) 0.0432(4) Uani 0.904(3) 1 d . . P A 1
H4A H 0.923398 0.177289 0.116319 0.052 Uiso 0.904(3) 1 calc R U P A 1
C5A C 0.6614(3) 0.1160(2) 0.06990(15) 0.0436(4) Uani 0.904(3) 1 d . . P A 1
H51A H 0.649630 0.186120 0.012762 0.052 Uiso 0.904(3) 1 calc R U P A 1
H51B H 0.675034 0.039118 0.022314 0.052 Uiso 0.904(3) 1 calc R U P A 1
O1B O 0.339(2) 0.3151(13) 0.3710(12) 0.055(3) Uani 0.096(3) 1 d . . P A 2
H1B H 0.282366 0.381076 0.363361 0.082 Uiso 0.096(3) 1 calc R U P A 2
O2B O 0.381(3) 0.3430(14) 0.1637(14) 0.062(4) Uani 0.096(3) 1 d . . P A 2
O3B O 0.8745(19) 0.0211(13) 0.149(2) 0.0576(4) Uani 0.096(3) 1 d . . P A 2
H3B H 0.870823 0.009989 0.224416 0.086 Uiso 0.096(3) 1 calc R U P A 2
N1B N 0.520(5) 0.111(3) 0.136(2) 0.0304(3) Uani 0.096(3) 1 d . . P A 2
C1B C 0.409(2) 0.2844(12) 0.2659(15) 0.0349(3) Uani 0.096(3) 1 d . . P A 2
C2B C 0.547(7) 0.164(4) 0.258(3) 0.0312(4) Uani 0.096(3) 1 d . . P A 2
H2B H 0.539950 0.104461 0.327515 0.037 Uiso 0.096(3) 1 calc R U P A 2
C3B C 0.744(3) 0.2078(17) 0.2209(17) 0.0402(3) Uani 0.096(3) 1 d . . P A 2
H32A H 0.743285 0.295571 0.196797 0.048 Uiso 0.096(3) 1 calc R U P A 2
H32B H 0.827332 0.197691 0.290770 0.048 Uiso 0.096(3) 1 calc R U P A 2
C4B C 0.800(3) 0.133(2) 0.121(2) 0.0432(4) Uani 0.096(3) 1 d . . P A 2
H4B H 0.889692 0.180917 0.072337 0.052 Uiso 0.096(3) 1 calc R U P A 2
C5B C 0.644(4) 0.108(3) 0.0415(19) 0.0436(4) Uani 0.096(3) 1 d . . P A 2
H52A H 0.623379 0.173865 -0.019792 0.052 Uiso 0.096(3) 1 calc R U P A 2
H52B H 0.650023 0.027041 0.000963 0.052 Uiso 0.096(3) 1 calc R U P A 2
O4 O 0.22974(12) 0.05062(9) 0.21995(10) 0.0442(2) Uani 1 1 d . . . . .
C6 C 0.34191(14) 0.05524(9) 0.13333(9) 0.0335(2) Uani 1 1 d . . . . .
C7 C 0.2996(3) 0.00483(14) 0.00677(13) 0.0546(4) Uani 1 1 d . . . . .
H7A H 0.403051 0.017100 -0.046937 0.082 Uiso 0.5 1 calc R U P . .
H7B H 0.272871 -0.083206 0.012710 0.082 Uiso 0.5 1 calc R U P . .
H7C H 0.195662 0.048176 -0.026890 0.082 Uiso 0.5 1 calc R U P . .
H7D H 0.178005 -0.029053 0.006193 0.082 Uiso 0.5 1 calc R U P . .
H7E H 0.308185 0.071253 -0.053455 0.082 Uiso 0.5 1 calc R U P . .
H7F H 0.385394 -0.060129 -0.013855 0.082 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3296(17) . ?
O1A H1A 0.8200 . ?
O2A C1A 1.2038(18) . ?
O3A C4A 1.422(2) . ?
O3A H3A 0.8200 . ?
N1A C6 1.331(3) . ?
N1A C2A 1.463(4) . ?
N1A C5A 1.471(3) . ?
C1A C2A 1.505(5) . ?
C2A C3A 1.536(5) . ?
C2A H2A 0.9800 . ?
C3A C4A 1.524(3) . ?
C3A H31A 0.9700 . ?
C3A H31B 0.9700 . ?
C4A C5A 1.518(3) . ?
C4A H4A 0.9800 . ?
C5A H51A 0.9700 . ?
C5A H51B 0.9700 . ?
O1B C1B 1.280(17) . ?
O1B H1B 0.8200 . ?
O2B C1B 1.28(2) . ?
O3B C4B 1.35(2) . ?
O3B H3B 0.8200 . ?
N1B C5B 1.36(4) . ?
N1B C2B 1.43(5) . ?
N1B C6 1.43(4) . ?
C1B C2B 1.64(5) . ?
C2B C3B 1.57(6) . ?
C2B H2B 0.9800 . ?
C3B C4B 1.40(3) . ?
C3B H32A 0.9700 . ?
C3B H32B 0.9700 . ?
C4B C5B 1.45(3) . ?
C4B H4B 0.9800 . ?
C5B H52A 0.9700 . ?
C5B H52B 0.9700 . ?
O4 C6 1.2405(15) . ?
C6 C7 1.4922(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C7 H7F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 120.7(2) . . ?
C6 N1A C5A 128.00(18) . . ?
C2A N1A C5A 111.2(3) . . ?
O2A C1A O1A 124.07(14) . . ?
O2A C1A C2A 122.13(15) . . ?
O1A C1A C2A 113.60(13) . . ?
N1A C2A C1A 114.2(3) . . ?
N1A C2A C3A 104.2(2) . . ?
C1A C2A C3A 111.3(3) . . ?
N1A C2A H2A 109.0 . . ?
C1A C2A H2A 109.0 . . ?
C3A C2A H2A 109.0 . . ?
C4A C3A C2A 103.36(17) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.97(15) . . ?
O3A C4A C3A 110.88(15) . . ?
C5A C4A C3A 102.75(14) . . ?
O3A C4A H4A 111.3 . . ?
C5A C4A H4A 111.3 . . ?
C3A C4A H4A 111.3 . . ?
N1A C5A C4A 103.26(16) . . ?
N1A C5A H51A 111.1 . . ?
C4A C5A H51A 111.1 . . ?
N1A C5A H51B 111.1 . . ?
C4A C5A H51B 111.1 . . ?
H51A C5A H51B 109.1 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C5B N1B C2B 127(4) . . ?
C5B N1B C6 125(2) . . ?
C2B N1B C6 108(3) . . ?
O2B C1B O1B 124.6(14) . . ?
O2B C1B C2B 115.9(15) . . ?
O1B C1B C2B 119.5(17) . . ?
N1B C2B C3B 91(3) . . ?
N1B C2B C1B 106(3) . . ?
C3B C2B C1B 110(3) . . ?
N1B C2B H2B 115.7 . . ?
C3B C2B H2B 115.7 . . ?
C1B C2B H2B 115.7 . . ?
C4B C3B C2B 107(2) . . ?
C4B C3B H32A 110.3 . . ?
C2B C3B H32A 110.3 . . ?
C4B C3B H32B 110.3 . . ?
C2B C3B H32B 110.3 . . ?
H32A C3B H32B 108.6 . . ?
O3B C4B C3B 117.0(18) . . ?
O3B C4B C5B 107(2) . . ?
C3B C4B C5B 109(2) . . ?
O3B C4B H4B 108.0 . . ?
C3B C4B H4B 108.0 . . ?
C5B C4B H4B 108.0 . . ?
N1B C5B C4B 95(2) . . ?
N1B C5B H52A 112.8 . . ?
C4B C5B H52A 112.8 . . ?
N1B C5B H52B 112.8 . . ?
C4B C5B H52B 112.8 . . ?
H52A C5B H52B 110.2 . . ?
O4 C6 N1A 118.50(11) . . ?
O4 C6 N1B 126.9(10) . . ?
O4 C6 C7 121.99(11) . . ?
N1A C6 C7 119.51(13) . . ?
N1B C6 C7 111.0(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -57.1(4) . . . . ?
C5A N1A C2A C1A 126.0(3) . . . . ?
C6 N1A C2A C3A -178.8(2) . . . . ?
C5A N1A C2A C3A 4.3(3) . . . . ?
O2A C1A C2A N1A 151.9(2) . . . . ?
O1A C1A C2A N1A -33.1(4) . . . . ?
O2A C1A C2A C3A -90.5(2) . . . . ?
O1A C1A C2A C3A 84.5(2) . . . . ?
N1A C2A C3A C4A -26.5(3) . . . . ?
C1A C2A C3A C4A -150.01(15) . . . . ?
C2A C3A C4A O3A -77.85(19) . . . . ?
C2A C3A C4A C5A 38.5(2) . . . . ?
C6 N1A C5A C4A -157.0(2) . . . . ?
C2A N1A C5A C4A 19.7(3) . . . . ?
O3A C4A C5A N1A 82.1(2) . . . . ?
C3A C4A C5A N1A -35.6(2) . . . . ?
C5B N1B C2B C3B 2(4) . . . . ?
C6 N1B C2B C3B 179(2) . . . . ?
C5B N1B C2B C1B 113(4) . . . . ?
C6 N1B C2B C1B -70(3) . . . . ?
O2B C1B C2B N1B -33(4) . . . . ?
O1B C1B C2B N1B 148(2) . . . . ?
O2B C1B C2B C3B 64(3) . . . . ?
O1B C1B C2B C3B -115(2) . . . . ?
N1B C2B C3B C4B -22(3) . . . . ?
C1B C2B C3B C4B -129(2) . . . . ?
C2B C3B C4B O3B -84(3) . . . . ?
C2B C3B C4B C5B 37(3) . . . . ?
C2B N1B C5B C4B 17(4) . . . . ?
C6 N1B C5B C4B -159(3) . . . . ?
O3B C4B C5B N1B 96(2) . . . . ?
C3B C4B C5B N1B -31(3) . . . . ?
C2A N1A C6 O4 -1.6(3) . . . . ?
C5A N1A C6 O4 174.8(2) . . . . ?
C2A N1A C6 C7 177.4(2) . . . . ?
C5A N1A C6 C7 -6.2(3) . . . . ?
C5B N1B C6 O4 176(2) . . . . ?
C2B N1B C6 O4 -1(3) . . . . ?
C5B N1B C6 C7 -7(3) . . . . ?
C2B N1B C6 C7 177(2) . . . . ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_320Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966613'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_320Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.953 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_320Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3111(16)
_cell_length_b                   10.680(7)
_cell_length_c                   10.813(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     844.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    320(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      320(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5281
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.122
_diffrn_reflns_theta_max         28.549
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             2717
_reflns_number_gt                2664
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.605
_reflns_Friedel_fraction_max     0.744
_reflns_Friedel_fraction_full    0.913

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0920P)²+0.0151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 985 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(8)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2717
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.3459(3) 0.32946(15) 0.2225(2) 0.0544(5) Uani 0.832(5) 1 d . . P A 1
H1A H 0.309454 0.396938 0.249031 0.082 Uiso 0.832(5) 1 calc R U P A 1
O2A O 0.3833(4) 0.2832(2) 0.4221(2) 0.0704(6) Uani 0.832(5) 1 d . . P A 1
O3A O 0.8753(3) 0.0157(2) 0.2107(3) 0.0714(8) Uani 0.832(5) 1 d . . P A 1
H3A H 0.881252 -0.035977 0.154773 0.107 Uiso 0.832(5) 1 calc R U P A 1
N1A N 0.5034(6) 0.1071(3) 0.15417(18) 0.0362(4) Uani 0.832(5) 1 d . . P A 1
C1A C 0.4127(3) 0.26197(16) 0.31513(19) 0.0428(4) Uani 0.832(5) 1 d . . P A 1
C2A C 0.5430(8) 0.1629(5) 0.2751(2) 0.0374(5) Uani 0.832(5) 1 d . . P A 1
H2A H 0.543550 0.096290 0.337451 0.045 Uiso 0.832(5) 1 calc R U P A 1
C3A C 0.7387(4) 0.2151(3) 0.2626(3) 0.0495(5) Uani 0.832(5) 1 d . . P A 1
H31A H 0.736810 0.302734 0.238890 0.059 Uiso 0.832(5) 1 calc R U P A 1
H31B H 0.805775 0.206426 0.339476 0.059 Uiso 0.832(5) 1 calc R U P A 1
C4A C 0.8232(3) 0.1346(3) 0.1608(3) 0.0538(7) Uani 0.832(5) 1 d . . P A 1
H4A H 0.926136 0.176842 0.120528 0.065 Uiso 0.832(5) 1 calc R U P A 1
C5A C 0.6634(6) 0.1159(4) 0.0726(2) 0.0546(6) Uani 0.832(5) 1 d . . P A 1
H51A H 0.652003 0.186236 0.016418 0.066 Uiso 0.832(5) 1 calc R U P A 1
H51B H 0.678480 0.039757 0.024773 0.066 Uiso 0.832(5) 1 calc R U P A 1
O1B O 0.3402(18) 0.3135(12) 0.3692(11) 0.072(3) Uani 0.168(5) 1 d . . P A 2
H1B H 0.283096 0.379269 0.362658 0.107 Uiso 0.168(5) 1 calc R U P A 2
O2B O 0.376(2) 0.3395(11) 0.1649(12) 0.078(4) Uani 0.168(5) 1 d . . P A 2
O3B O 0.8733(17) 0.0197(12) 0.1543(17) 0.0714(8) Uani 0.168(5) 1 d . . P A 2
H3B H 0.867716 0.011402 0.229600 0.107 Uiso 0.168(5) 1 calc R U P A 2
N1B N 0.515(4) 0.111(2) 0.1322(14) 0.0362(4) Uani 0.168(5) 1 d . . P A 2
C1B C 0.4068(16) 0.2833(9) 0.2638(12) 0.0428(4) Uani 0.168(5) 1 d . . P A 2
C2B C 0.547(5) 0.162(3) 0.2539(19) 0.0374(5) Uani 0.168(5) 1 d . . P A 2
H2B H 0.538036 0.101365 0.321960 0.045 Uiso 0.168(5) 1 calc R U P A 2
C3B C 0.741(3) 0.2067(16) 0.2242(15) 0.0495(5) Uani 0.168(5) 1 d . . P A 2
H32A H 0.740304 0.294572 0.201393 0.059 Uiso 0.168(5) 1 calc R U P A 2
H32B H 0.820916 0.195263 0.294693 0.059 Uiso 0.168(5) 1 calc R U P A 2
C4B C 0.799(2) 0.1302(16) 0.1218(18) 0.0538(7) Uani 0.168(5) 1 d . . P A 2
H4B H 0.892195 0.177364 0.076627 0.065 Uiso 0.168(5) 1 calc R U P A 2
C5B C 0.647(4) 0.115(2) 0.0413(15) 0.0546(6) Uani 0.168(5) 1 d . . P A 2
H52A H 0.631366 0.186066 -0.013755 0.066 Uiso 0.168(5) 1 calc R U P A 2
H52B H 0.653758 0.038279 -0.006130 0.066 Uiso 0.168(5) 1 calc R U P A 2
O4 O 0.22991(16) 0.04804(13) 0.21595(14) 0.0554(4) Uani 1 1 d . . . . .
C6 C 0.34249(19) 0.05362(12) 0.13084(13) 0.0416(3) Uani 1 1 d . . . . .
C7 C 0.3006(4) 0.0033(2) 0.00537(19) 0.0689(6) Uani 1 1 d . . . . .
H7A H 0.404006 0.016018 -0.047913 0.103 Uiso 0.5 1 calc R U P . .
H7B H 0.274803 -0.084675 0.011219 0.103 Uiso 0.5 1 calc R U P . .
H7C H 0.196185 0.045999 -0.027968 0.103 Uiso 0.5 1 calc R U P . .
H7D H 0.179324 -0.031123 0.004805 0.103 Uiso 0.5 1 calc R U P . .
H7E H 0.308526 0.069569 -0.054327 0.103 Uiso 0.5 1 calc R U P . .
H7F H 0.387144 -0.061104 -0.015140 0.103 Uiso 0.5 1 calc R U P . .


_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 C1A 1.327(3) . ?
O1A H1A 0.8200 . ?
O2A C1A 1.198(3) . ?
O3A C4A 1.431(3) . ?
O3A H3A 0.8200 . ?
N1A C6 1.332(4) . ?
N1A C2A 1.466(5) . ?
N1A C5A 1.468(4) . ?
C1A C2A 1.488(6) . ?
C2A C3A 1.542(7) . ?
C2A H2A 0.9800 . ?
C3A C4A 1.527(4) . ?
C3A H31A 0.9700 . ?
C3A H31B 0.9700 . ?
C4A C5A 1.521(4) . ?
C4A H4A 0.9800 . ?
C5A H51A 0.9700 . ?
C5A H51B 0.9700 . ?
O1B C1B 1.280(13) . ?
O1B H1B 0.8200 . ?
O2B C1B 1.247(15) . ?
O3B C4B 1.35(2) . ?
O3B H3B 0.8200 . ?
N1B C5B 1.38(3) . ?
N1B C6 1.40(3) . ?
N1B C2B 1.44(3) . ?
C1B C2B 1.66(3) . ?
C2B C3B 1.53(4) . ?
C2B H2B 0.9800 . ?
C3B C4B 1.44(3) . ?
C3B H32A 0.9700 . ?
C3B H32B 0.9700 . ?
C4B C5B 1.42(3) . ?
C4B H4B 0.9800 . ?
C5B H52A 0.9700 . ?
C5B H52B 0.9700 . ?
O4 C6 1.236(2) . ?
C6 C7 1.491(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C7 H7F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 121.2(3) . . ?
C6 N1A C5A 128.1(2) . . ?
C2A N1A C5A 110.6(4) . . ?
O2A C1A O1A 124.0(2) . . ?
O2A C1A C2A 122.0(2) . . ?
O1A C1A C2A 113.74(18) . . ?
N1A C2A C1A 115.0(4) . . ?
N1A C2A C3A 104.6(3) . . ?
C1A C2A C3A 111.2(3) . . ?
N1A C2A H2A 108.6 . . ?
C1A C2A H2A 108.6 . . ?
C3A C2A H2A 108.6 . . ?
C4A C3A C2A 103.6(2) . . ?
C4A C3A H31A 111.0 . . ?
C2A C3A H31A 111.0 . . ?
C4A C3A H31B 111.0 . . ?
C2A C3A H31B 111.0 . . ?
H31A C3A H31B 109.0 . . ?
O3A C4A C5A 108.9(2) . . ?
O3A C4A C3A 109.6(2) . . ?
C5A C4A C3A 102.4(2) . . ?
O3A C4A H4A 111.8 . . ?
C5A C4A H4A 111.8 . . ?
C3A C4A H4A 111.8 . . ?
N1A C5A C4A 104.1(2) . . ?
N1A C5A H51A 110.9 . . ?
C4A C5A H51A 110.9 . . ?
N1A C5A H51B 110.9 . . ?
C4A C5A H51B 110.9 . . ?
H51A C5A H51B 109.0 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C5B N1B C6 129.7(18) . . ?
C5B N1B C2B 121(2) . . ?
C6 N1B C2B 108.7(18) . . ?
O2B C1B O1B 124.9(12) . . ?
O2B C1B C2B 115.8(11) . . ?
O1B C1B C2B 119.3(13) . . ?
N1B C2B C3B 94.5(18) . . ?
N1B C2B C1B 104.7(19) . . ?
C3B C2B C1B 109.8(18) . . ?
N1B C2B H2B 115.2 . . ?
C3B C2B H2B 115.2 . . ?
C1B C2B H2B 115.2 . . ?
C4B C3B C2B 104.8(15) . . ?
C4B C3B H32A 110.8 . . ?
C2B C3B H32A 110.8 . . ?
C4B C3B H32B 110.8 . . ?
C2B C3B H32B 110.8 . . ?
H32A C3B H32B 108.9 . . ?
O3B C4B C5B 112.2(16) . . ?
O3B C4B C3B 114.6(16) . . ?
C5B C4B C3B 107.8(16) . . ?
O3B C4B H4B 107.3 . . ?
C5B C4B H4B 107.3 . . ?
C3B C4B H4B 107.3 . . ?
N1B C5B C4B 96.6(15) . . ?
N1B C5B H52A 112.4 . . ?
C4B C5B H52A 112.4 . . ?
N1B C5B H52B 112.4 . . ?
C4B C5B H52B 112.4 . . ?
H52A C5B H52B 110.0 . . ?
O4 C6 N1A 117.89(14) . . ?
O4 C6 N1B 127.8(7) . . ?
O4 C6 C7 121.56(16) . . ?
N1A C6 C7 120.55(18) . . ?
N1B C6 C7 110.6(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -56.9(5) . . . . ?
C5A N1A C2A C1A 125.3(4) . . . . ?
C6 N1A C2A C3A -179.2(3) . . . . ?
C5A N1A C2A C3A 3.0(4) . . . . ?
O2A C1A C2A N1A 152.0(3) . . . . ?
O1A C1A C2A N1A -33.1(5) . . . . ?
O2A C1A C2A C3A -89.3(3) . . . . ?
O1A C1A C2A C3A 85.5(3) . . . . ?
N1A C2A C3A C4A -25.2(4) . . . . ?
C1A C2A C3A C4A -149.9(2) . . . . ?
C2A C3A C4A O3A -78.3(3) . . . . ?
C2A C3A C4A C5A 37.3(3) . . . . ?
C6 N1A C5A C4A -157.1(3) . . . . ?
C2A N1A C5A C4A 20.5(4) . . . . ?
O3A C4A C5A N1A 80.6(3) . . . . ?
C3A C4A C5A N1A -35.5(3) . . . . ?
C5B N1B C2B C3B 1(3) . . . . ?
C6 N1B C2B C3B 177.0(16) . . . . ?
C5B N1B C2B C1B 113(2) . . . . ?
C6 N1B C2B C1B -71(2) . . . . ?
O2B C1B C2B N1B -32(3) . . . . ?
O1B C1B C2B N1B 148.6(17) . . . . ?
O2B C1B C2B C3B 69(2) . . . . ?
O1B C1B C2B C3B -111.0(15) . . . . ?
N1B C2B C3B C4B -23(2) . . . . ?
C1B C2B C3B C4B -130.4(15) . . . . ?
C2B C3B C4B O3B -86.0(19) . . . . ?
C2B C3B C4B C5B 40(2) . . . . ?
C6 N1B C5B C4B -154(2) . . . . ?
C2B N1B C5B C4B 21(3) . . . . ?
O3B C4B C5B N1B 92(2) . . . . ?
C3B C4B C5B N1B -36(2) . . . . ?
C2A N1A C6 O4 -2.8(4) . . . . ?
C5A N1A C6 O4 174.6(3) . . . . ?
C2A N1A C6 C7 176.8(3) . . . . ?
C5A N1A C6 C7 -5.9(5) . . . . ?
C5B N1B C6 O4 177.3(17) . . . . ?
C2B N1B C6 O4 2(2) . . . . ?
C5B N1B C6 C7 -6(3) . . . . ?
C2B N1B C6 C7 178.1(15) . . . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_200Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966611'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_200Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_200Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.316(3)
_cell_length_b                   10.611(6)
_cell_length_c                   10.6409(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     826.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5281
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.138
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             2699
_reflns_number_gt                2665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.626
_reflns_Friedel_fraction_max     0.772
_reflns_Friedel_fraction_full    0.924

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.1044P)²+0.0151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2699
_refine_ls_number_parameters     140
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.054
_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 0.3457(2) 0.33264(10) 0.22460(11) 0.0316(5) Uani 0.975(2) 1 d D . P A 1
H1A H 0.308100 0.402269 0.251823 0.047 Uiso 0.975(2) 1 calc R U P A 1
O2A O 0.3865(2) 0.28745(13) 0.42894(12) 0.0396(5) Uani 0.975(2) 1 d D . P A 1
O3A O 0.87625(17) 0.01700(11) 0.20364(19) 0.0398(5) Uani 0.975(2) 1 d D . P A 1
H3A H 0.989808 0.017532 0.215294 0.060 Uiso 0.975(2) 1 calc R U P A 1
N1A N 0.50471(16) 0.11002(11) 0.15491(11) 0.0206(5) Uani 0.975(2) 1 d D . P A 1
C1A C 0.4155(2) 0.26576(12) 0.31921(12) 0.0243(4) Uani 0.975(2) 1 d D . P A 1
C2A C 0.54822(19) 0.16491(10) 0.27731(13) 0.0210(4) Uani 0.975(2) 1 d D . P A 1
H2A H 0.552687 0.096584 0.341960 0.025 Uiso 0.975(2) 1 calc R U P A 1
C3A C 0.7415(2) 0.21858(14) 0.25780(17) 0.0293(4) Uani 0.975(2) 1 d D . P A 1
H31A H 0.736566 0.307897 0.231111 0.035 Uiso 0.975(2) 1 calc R U P A 1
H31B H 0.814868 0.212097 0.335698 0.035 Uiso 0.975(2) 1 calc R U P A 1
C4A C 0.82014(19) 0.13571(14) 0.15448(18) 0.0302(4) Uani 0.975(2) 1 d D . P A 1
H4A H 0.923013 0.178876 0.110021 0.036 Uiso 0.975(2) 1 calc R U P A 1
C5A C 0.6589(2) 0.11531(14) 0.06737(15) 0.0293(4) Uani 0.975(2) 1 d D . P A 1
H51A H 0.645500 0.186051 0.007420 0.035 Uiso 0.975(2) 1 calc R U P A 1
H51B H 0.671321 0.035538 0.019881 0.035 Uiso 0.975(2) 1 calc R U P A 1
O1B O 0.388(10) 0.305(5) 0.369(4) 0.0396(5) Uani 0.025(2) 1 d D . P A 2
H1B H 0.327604 0.372278 0.370948 0.059 Uiso 0.025(2) 1 calc R U P A 2
O2B O 0.371(7) 0.332(4) 0.160(4) 0.0316(5) Uani 0.025(2) 1 d D . P A 2
O3B O 0.890(7) 0.026(4) 0.151(7) 0.0398(5) Uani 0.025(2) 1 d D . P A 2
H3B H 0.819294 -0.005125 0.205258 0.060 Uiso 0.025(2) 1 calc R U P A 2
N1B N 0.507(6) 0.078(4) 0.134(4) 0.0206(5) Uani 0.025(2) 1 d D . P A 2
C1B C 0.408(6) 0.268(3) 0.251(3) 0.0243(4) Uani 0.025(2) 1 d D . P A 2
C2B C 0.546(5) 0.163(3) 0.237(4) 0.0210(4) Uani 0.025(2) 1 d D . P A 2
H2B H 0.552515 0.113722 0.317495 0.025 Uiso 0.025(2) 1 calc R U P A 2
C3B C 0.737(5) 0.214(4) 0.206(6) 0.0293(4) Uani 0.025(2) 1 d D . P A 2
H32A H 0.729514 0.304126 0.181535 0.035 Uiso 0.025(2) 1 calc R U P A 2
H32B H 0.818665 0.207144 0.280279 0.035 Uiso 0.025(2) 1 calc R U P A 2
C4B C 0.808(5) 0.135(4) 0.099(5) 0.0302(4) Uani 0.025(2) 1 d D . P A 2
H4B H 0.893960 0.182685 0.042996 0.036 Uiso 0.025(2) 1 calc R U P A 2
C5B C 0.636(7) 0.095(6) 0.030(4) 0.0293(4) Uani 0.025(2) 1 d D . P A 2
H52A H 0.593662 0.160362 -0.028690 0.035 Uiso 0.025(2) 1 calc R U P A 2
H52B H 0.655204 0.014805 -0.016130 0.035 Uiso 0.025(2) 1 calc R U P A 2
O4 O 0.22969(16) 0.05316(11) 0.22415(12) 0.0314(4) Uani 1 1 d . . . . .
C6 C 0.34083(19) 0.05709(12) 0.13592(12) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.2960(3) 0.00609(16) 0.00859(15) 0.0375(5) Uani 1 1 d . . . . .
H7A H 0.164925 -0.012231 0.003819 0.056 Uiso 0.5 1 calc R U P . .
H7B H 0.328221 0.068571 -0.055521 0.056 Uiso 0.5 1 calc R U P . .
H7C H 0.365582 -0.071475 -0.005965 0.056 Uiso 0.5 1 calc R U P . .
H7D H 0.407560 0.002141 -0.042264 0.056 Uiso 0.5 1 calc R U P . .
H7E H 0.244265 -0.078661 0.017076 0.056 Uiso 0.5 1 calc R U P . .
H7F H 0.206903 0.061385 -0.032480 0.056 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3333(17) . ?
O1A H1A 0.8400 . ?
O2A C1A 1.2090(17) . ?
O3A C4A 1.424(2) . ?
O3A H3A 0.8400 . ?
N1A C6 1.3393(19) . ?
N1A C2A 1.4618(18) . ?
N1A C5A 1.4640(18) . ?
C1A C2A 1.5121(19) . ?
C2A C3A 1.538(2) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.521(2) . ?
C3A H31A 0.9900 . ?
C3A H31B 0.9900 . ?
C4A C5A 1.516(2) . ?
C4A H4A 1.0000 . ?
C5A H51A 0.9900 . ?
C5A H51B 0.9900 . ?
O1B C1B 1.32(2) . ?
O1B H1B 0.8400 . ?
O2B C1B 1.22(2) . ?
O3B C4B 1.42(2) . ?
O3B H3B 0.8400 . ?
N1B C6 1.24(4) . ?
N1B C2B 1.45(2) . ?
N1B C5B 1.46(2) . ?
C1B C2B 1.52(2) . ?
C2B C3B 1.53(2) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.52(2) . ?
C3B H32A 0.9900 . ?
C3B H32B 0.9900 . ?
C4B C5B 1.51(2) . ?
C4B H4B 1.0000 . ?
C5B H52A 0.9900 . ?
C5B H52B 0.9900 . ?
O4 C6 1.2427(19) . ?
C6 C7 1.4953(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 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
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 119.77(11) . . ?
C6 N1A C5A 127.58(12) . . ?
C2A N1A C5A 112.57(12) . . ?
O2A C1A O1A 124.10(14) . . ?
O2A C1A C2A 122.16(13) . . ?
O1A C1A C2A 113.57(11) . . ?
N1A C2A C1A 113.88(11) . . ?
N1A C2A C3A 103.15(11) . . ?
C1A C2A C3A 111.59(10) . . ?
N1A C2A H2A 109.3 . . ?
C1A C2A H2A 109.3 . . ?
C3A C2A H2A 109.3 . . ?
C4A C3A C2A 103.37(11) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.82(12) . . ?
O3A C4A C3A 110.78(14) . . ?
C5A C4A C3A 103.30(12) . . ?
O3A C4A H4A 111.2 . . ?
C5A C4A H4A 111.2 . . ?
C3A C4A H4A 111.2 . . ?
N1A C5A C4A 102.48(12) . . ?
N1A C5A H51A 111.3 . . ?
C4A C5A H51A 111.3 . . ?
N1A C5A H51B 111.3 . . ?
C4A C5A H51B 111.3 . . ?
H51A C5A H51B 109.2 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C6 N1B C2B 107(3) . . ?
C6 N1B C5B 132(3) . . ?
C2B N1B C5B 112(2) . . ?
O2B C1B O1B 125(3) . . ?
O2B C1B C2B 119(3) . . ?
O1B C1B C2B 113(3) . . ?
N1B C2B C1B 114(3) . . ?
N1B C2B C3B 104(2) . . ?
C1B C2B C3B 111(3) . . ?
N1B C2B H2B 109.2 . . ?
C1B C2B H2B 109.2 . . ?
C3B C2B H2B 109.2 . . ?
C4B C3B C2B 106(2) . . ?
C4B C3B H32A 110.5 . . ?
C2B C3B H32A 110.5 . . ?
C4B C3B H32B 110.5 . . ?
C2B C3B H32B 110.5 . . ?
H32A C3B H32B 108.7 . . ?
O3B C4B C5B 108(3) . . ?
O3B C4B C3B 107(3) . . ?
C5B C4B C3B 104(2) . . ?
O3B C4B H4B 112.5 . . ?
C5B C4B H4B 112.5 . . ?
C3B C4B H4B 112.5 . . ?
N1B C5B C4B 102(2) . . ?
N1B C5B H52A 111.4 . . ?
C4B C5B H52A 111.4 . . ?
N1B C5B H52B 111.4 . . ?
C4B C5B H52B 111.4 . . ?
H52A C5B H52B 109.2 . . ?
N1B C6 O4 131.3(18) . . ?
O4 C6 N1A 119.06(12) . . ?
N1B C6 C7 105.5(17) . . ?
O4 C6 C7 121.94(13) . . ?
N1A C6 C7 118.99(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -56.81(16) . . . . ?
C5A N1A C2A C1A 126.30(12) . . . . ?
C6 N1A C2A C3A -177.92(11) . . . . ?
C5A N1A C2A C3A 5.19(14) . . . . ?
O2A C1A C2A N1A 151.88(14) . . . . ?
O1A C1A C2A N1A -32.62(16) . . . . ?
O2A C1A C2A C3A -91.85(17) . . . . ?
O1A C1A C2A C3A 83.66(14) . . . . ?
N1A C2A C3A C4A -26.94(13) . . . . ?
C1A C2A C3A C4A -149.59(11) . . . . ?
C2A C3A C4A O3A -77.68(14) . . . . ?
C2A C3A C4A C5A 38.70(13) . . . . ?
C6 N1A C5A C4A -157.92(13) . . . . ?
C2A N1A C5A C4A 18.67(14) . . . . ?
O3A C4A C5A N1A 82.84(14) . . . . ?
C3A C4A C5A N1A -34.92(13) . . . . ?
C6 N1B C2B C1B -42(4) . . . . ?
C5B N1B C2B C1B 108(4) . . . . ?
C6 N1B C2B C3B -164(4) . . . . ?
C5B N1B C2B C3B -13(5) . . . . ?
O2B C1B C2B N1B -52(5) . . . . ?
O1B C1B C2B N1B 149(5) . . . . ?
O2B C1B C2B C3B 65(5) . . . . ?
O1B C1B C2B C3B -94(5) . . . . ?
N1B C2B C3B C4B -10(4) . . . . ?
C1B C2B C3B C4B -133(3) . . . . ?
C2B C3B C4B O3B -85(4) . . . . ?
C2B C3B C4B C5B 29(4) . . . . ?
C6 N1B C5B C4B 172(4) . . . . ?
C2B N1B C5B C4B 31(5) . . . . ?
O3B C4B C5B N1B 78(5) . . . . ?
C3B C4B C5B N1B -36(4) . . . . ?
C2B N1B C6 O4 -31(5) . . . . ?
C5B N1B C6 O4 -173(4) . . . . ?
C2B N1B C6 C7 162(2) . . . . ?
C5B N1B C6 C7 20(5) . . . . ?
C2A N1A C6 O4 -1.58(18) . . . . ?
C5A N1A C6 O4 174.80(13) . . . . ?
C2A N1A C6 C7 177.55(12) . . . . ?
C5A N1A C6 C7 -6.1(2) . . . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_330Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966612'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_330Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.952 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_330Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3104(17)
_cell_length_b                   10.684(7)
_cell_length_c                   10.828(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     845.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    330(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      330(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5370
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.121
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             2750
_reflns_number_gt                2640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.616
_reflns_Friedel_fraction_max     0.761
_reflns_Friedel_fraction_full    0.908

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0978P)²+0.0072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 945 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(8)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2750
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.3456(3) 0.32929(15) 0.2220(2) 0.0558(6) Uani 0.828(4) 1 d . . P A 1
H1A H 0.309127 0.396759 0.248393 0.084 Uiso 0.828(4) 1 calc R U P A 1
O2A O 0.3825(5) 0.2828(2) 0.4214(2) 0.0727(7) Uani 0.828(4) 1 d . . P A 1
O3A O 0.8756(3) 0.0156(2) 0.2114(3) 0.0738(9) Uani 0.828(4) 1 d . . P A 1
H3A H 0.881670 -0.036257 0.155706 0.111 Uiso 0.828(4) 1 calc R U P A 1
N1A N 0.5024(4) 0.1072(3) 0.15412(17) 0.0370(6) Uani 0.828(4) 1 d . . P A 1
C1A C 0.4126(3) 0.26186(16) 0.31466(19) 0.0448(5) Uani 0.828(4) 1 d . . P A 1
C2A C 0.5423(10) 0.1625(5) 0.2747(3) 0.0392(6) Uani 0.828(4) 1 d . . P A 1
H2A H 0.542346 0.095813 0.336806 0.047 Uiso 0.828(4) 1 calc R U P A 1
C3A C 0.7385(5) 0.2145(3) 0.2625(2) 0.0514(6) Uani 0.828(4) 1 d . . P A 1
H31A H 0.737048 0.302038 0.238923 0.062 Uiso 0.828(4) 1 calc R U P A 1
H31B H 0.805300 0.205515 0.339383 0.062 Uiso 0.828(4) 1 calc R U P A 1
C4A C 0.8224(4) 0.1339(3) 0.1612(3) 0.0561(7) Uani 0.828(4) 1 d . . P A 1
H4A H 0.925428 0.176329 0.121127 0.067 Uiso 0.828(4) 1 calc R U P A 1
C5A C 0.6635(6) 0.1161(4) 0.0729(2) 0.0568(7) Uani 0.828(4) 1 d . . P A 1
H51A H 0.652736 0.186814 0.017160 0.068 Uiso 0.828(4) 1 calc R U P A 1
H51B H 0.678534 0.040296 0.024757 0.068 Uiso 0.828(4) 1 calc R U P A 1
O1B O 0.3390(16) 0.3130(10) 0.3686(10) 0.068(3) Uani 0.172(4) 1 d . . P A 2
H1B H 0.281610 0.378731 0.362906 0.101 Uiso 0.172(4) 1 calc R U P A 2
O2B O 0.378(2) 0.3397(11) 0.1628(11) 0.079(4) Uani 0.172(4) 1 d . . P A 2
O3B O 0.8721(17) 0.0192(12) 0.1527(16) 0.0738(9) Uani 0.172(4) 1 d . . P A 2
H3B H 0.865982 0.011787 0.227956 0.111 Uiso 0.172(4) 1 calc R U P A 2
N1B N 0.520(3) 0.1093(17) 0.1314(13) 0.0370(6) Uani 0.172(4) 1 d . . P A 2
C1B C 0.4072(16) 0.2837(9) 0.2607(11) 0.0448(5) Uani 0.172(4) 1 d . . P A 2
C2B C 0.548(5) 0.162(3) 0.254(2) 0.0392(6) Uani 0.172(4) 1 d . . P A 2
H2B H 0.539165 0.102626 0.322786 0.047 Uiso 0.172(4) 1 calc R U P A 2
C3B C 0.742(3) 0.2079(17) 0.2240(15) 0.0514(6) Uani 0.172(4) 1 d . . P A 2
H32A H 0.740516 0.296016 0.202308 0.062 Uiso 0.172(4) 1 calc R U P A 2
H32B H 0.822311 0.196449 0.294458 0.062 Uiso 0.172(4) 1 calc R U P A 2
C4B C 0.805(2) 0.1323(16) 0.1191(17) 0.0561(7) Uani 0.172(4) 1 d . . P A 2
H4B H 0.898518 0.178656 0.073349 0.067 Uiso 0.172(4) 1 calc R U P A 2
C5B C 0.647(4) 0.114(2) 0.0412(14) 0.0568(7) Uani 0.172(4) 1 d . . P A 2
H52A H 0.628033 0.183290 -0.014853 0.068 Uiso 0.172(4) 1 calc R U P A 2
H52B H 0.654394 0.036136 -0.004962 0.068 Uiso 0.172(4) 1 calc R U P A 2
O4 O 0.22997(16) 0.04748(13) 0.21506(14) 0.0578(4) Uani 1 1 d . . . . .
C6 C 0.34221(19) 0.05334(12) 0.13043(13) 0.0433(4) Uani 1 1 d . . . . .
C7 C 0.3009(4) 0.0029(2) 0.00532(19) 0.0725(7) Uani 1 1 d . . . . .
H7A H 0.404228 0.015928 -0.047847 0.109 Uiso 0.5 1 calc R U P . .
H7B H 0.275610 -0.085092 0.011189 0.109 Uiso 0.5 1 calc R U P . .
H7C H 0.196173 0.045271 -0.028044 0.109 Uiso 0.5 1 calc R U P . .
H7D H 0.179779 -0.031857 0.004712 0.109 Uiso 0.5 1 calc R U P . .
H7E H 0.308397 0.069164 -0.054324 0.109 Uiso 0.5 1 calc R U P . .
H7F H 0.387834 -0.061200 -0.015091 0.109 Uiso 0.5 1 calc R U P . .


_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 C1A 1.329(3) . ?
O1A H1A 0.8200 . ?
O2A C1A 1.198(3) . ?
O3A C4A 1.430(3) . ?
O3A H3A 0.8200 . ?
N1A C6 1.330(3) . ?
N1A C2A 1.462(5) . ?
N1A C5A 1.473(4) . ?
C1A C2A 1.488(7) . ?
C2A C3A 1.544(8) . ?
C2A H2A 0.9800 . ?
C3A C4A 1.523(4) . ?
C3A H31A 0.9700 . ?
C3A H31B 0.9700 . ?
C4A C5A 1.516(4) . ?
C4A H4A 0.9800 . ?
C5A H51A 0.9700 . ?
C5A H51B 0.9700 . ?
O1B C1B 1.308(13) . ?
O1B H1B 0.8200 . ?
O2B C1B 1.235(15) . ?
O3B C4B 1.35(2) . ?
O3B H3B 0.8200 . ?
N1B C5B 1.35(2) . ?
N1B C6 1.43(2) . ?
N1B C2B 1.46(3) . ?
C1B C2B 1.66(4) . ?
C2B C3B 1.53(4) . ?
C2B H2B 0.9800 . ?
C3B C4B 1.47(3) . ?
C3B H32A 0.9700 . ?
C3B H32B 0.9700 . ?
C4B C5B 1.44(3) . ?
C4B H4B 0.9800 . ?
C5B H52A 0.9700 . ?
C5B H52B 0.9700 . ?
O4 C6 1.232(2) . ?
C6 C7 1.489(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C7 H7F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 121.5(3) . . ?
C6 N1A C5A 128.1(2) . . ?
C2A N1A C5A 110.3(4) . . ?
O2A C1A O1A 124.0(2) . . ?
O2A C1A C2A 122.1(2) . . ?
O1A C1A C2A 113.7(2) . . ?
N1A C2A C1A 114.9(4) . . ?
N1A C2A C3A 104.7(3) . . ?
C1A C2A C3A 111.1(4) . . ?
N1A C2A H2A 108.6 . . ?
C1A C2A H2A 108.6 . . ?
C3A C2A H2A 108.6 . . ?
C4A C3A C2A 103.5(3) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.0 . . ?
O3A C4A C5A 109.7(3) . . ?
O3A C4A C3A 109.6(2) . . ?
C5A C4A C3A 102.5(2) . . ?
O3A C4A H4A 111.6 . . ?
C5A C4A H4A 111.6 . . ?
C3A C4A H4A 111.6 . . ?
N1A C5A C4A 104.1(2) . . ?
N1A C5A H51A 110.9 . . ?
C4A C5A H51A 110.9 . . ?
N1A C5A H51B 110.9 . . ?
C4A C5A H51B 110.9 . . ?
H51A C5A H51B 108.9 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C5B N1B C6 129.5(16) . . ?
C5B N1B C2B 123(2) . . ?
C6 N1B C2B 107.3(17) . . ?
O2B C1B O1B 125.8(12) . . ?
O2B C1B C2B 116.7(11) . . ?
O1B C1B C2B 117.6(12) . . ?
N1B C2B C3B 93.5(18) . . ?
N1B C2B C1B 105(2) . . ?
C3B C2B C1B 109(2) . . ?
N1B C2B H2B 115.6 . . ?
C3B C2B H2B 115.6 . . ?
C1B C2B H2B 115.6 . . ?
C4B C3B C2B 106.1(16) . . ?
C4B C3B H32A 110.5 . . ?
C2B C3B H32A 110.5 . . ?
C4B C3B H32B 110.5 . . ?
C2B C3B H32B 110.5 . . ?
H32A C3B H32B 108.7 . . ?
O3B C4B C5B 108.9(16) . . ?
O3B C4B C3B 113.4(15) . . ?
C5B C4B C3B 106.3(16) . . ?
O3B C4B H4B 109.4 . . ?
C5B C4B H4B 109.4 . . ?
C3B C4B H4B 109.4 . . ?
N1B C5B C4B 97.6(14) . . ?
N1B C5B H52A 112.2 . . ?
C4B C5B H52A 112.2 . . ?
N1B C5B H52B 112.2 . . ?
C4B C5B H52B 112.2 . . ?
H52A C5B H52B 109.8 . . ?
O4 C6 N1A 117.72(14) . . ?
O4 C6 N1B 128.4(6) . . ?
O4 C6 C7 121.56(16) . . ?
N1A C6 C7 120.72(18) . . ?
N1B C6 C7 110.0(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -57.4(5) . . . . ?
C5A N1A C2A C1A 125.2(4) . . . . ?
C6 N1A C2A C3A -179.6(3) . . . . ?
C5A N1A C2A C3A 3.0(4) . . . . ?
O2A C1A C2A N1A 151.7(3) . . . . ?
O1A C1A C2A N1A -32.8(5) . . . . ?
O2A C1A C2A C3A -89.6(3) . . . . ?
O1A C1A C2A C3A 85.9(3) . . . . ?
N1A C2A C3A C4A -25.3(4) . . . . ?
C1A C2A C3A C4A -150.0(2) . . . . ?
C2A C3A C4A O3A -79.0(3) . . . . ?
C2A C3A C4A C5A 37.5(3) . . . . ?
C6 N1A C5A C4A -156.5(3) . . . . ?
C2A N1A C5A C4A 20.6(4) . . . . ?
O3A C4A C5A N1A 80.6(3) . . . . ?
C3A C4A C5A N1A -35.8(3) . . . . ?
C5B N1B C2B C3B 0(3) . . . . ?
C6 N1B C2B C3B 178.6(15) . . . . ?
C5B N1B C2B C1B 111(2) . . . . ?
C6 N1B C2B C1B -70(2) . . . . ?
O2B C1B C2B N1B -32(3) . . . . ?
O1B C1B C2B N1B 149.0(16) . . . . ?
O2B C1B C2B C3B 67(2) . . . . ?
O1B C1B C2B C3B -111.8(15) . . . . ?
N1B C2B C3B C4B -22(2) . . . . ?
C1B C2B C3B C4B -128.6(15) . . . . ?
C2B C3B C4B O3B -82(2) . . . . ?
C2B C3B C4B C5B 37(2) . . . . ?
C6 N1B C5B C4B -156.8(17) . . . . ?
C2B N1B C5B C4B 21(3) . . . . ?
O3B C4B C5B N1B 88.9(19) . . . . ?
C3B C4B C5B N1B -34(2) . . . . ?
C2A N1A C6 O4 -2.5(4) . . . . ?
C5A N1A C6 O4 174.3(3) . . . . ?
C2A N1A C6 C7 177.1(3) . . . . ?
C5A N1A C6 C7 -6.1(4) . . . . ?
C5B N1B C6 O4 177.8(17) . . . . ?
C2B N1B C6 O4 -1(2) . . . . ?
C5B N1B C6 C7 -4(2) . . . . ?
C2B N1B C6 C7 177.3(15) . . . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_imi_120
_database_code_depnum_ccdc_archive 'CCDC 2014107'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Novartis Pharma, Basel, Switzerland
Germany
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'Invariom modelling (Acta Cryst. A61, 314--320)'
O O 0.0110 0.0060 'Invariom modelling (Acta Cryst. A61, 314--320)'
N N 0.0060 0.0030 'Invariom modelling (Acta Cryst. A61, 314--320)'
C C 0.0030 0.0020 'Invariom modelling (Acta Cryst. A61, 314--320)'
H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)'

_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '13-Jan-01 T11:34:53-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1964(3)
_cell_length_b                   11.0921(4)
_cell_length_c                   15.3137(6)
_cell_measurement_reflns_used    7601
_cell_measurement_temperature    120K(2)
_cell_measurement_theta_max      27.1424
_cell_measurement_theta_min      2.6601
_cell_volume                     1392.25(9)
_chemical_formula_sum            'C12 H19 N3 O5 S'
_chemical_formula_weight         317.36
_chemical_absolute_configuration ad
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  
;
Dittrich et al, (2013)
Volkov et al, (2006)
;

_diffrn_ambient_temperature      120K(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  
'HUBER TYP 512 Diffractometer with APEX I CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3085
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.187
_diffrn_reflns_theta_min         2.267
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS version 2015/1 (G. M. Sheldrick, 2015)
;
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6766
_exptl_crystal_F_000             672
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.0045
_exptl_crystal_size_min          0.0011
_iucr_instruction_details        
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 6.03 (Jul 23 2008)$             26-Oct-10!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE IMI_120 
CELL      8.1964   11.0921   15.3137    90.000    90.000    90.000
WAVE     0.71070
CELLSD    0.0003    0.0004    0.0006     0.000     0.000     0.000
LATT  A P
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
BANK VM 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDLSM
SELECT  *model 4 2 1 0 based_on F^2 test 
SELECT  cycle 10 dampk 1. cmin 0.6 cmax 1. eigcut 1.d-09 convcrit 0.0
SAVE  deriv lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F
5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
S    CHFW CHFW CSZD    2   2  -2   0   6  -4   0   0   0   0
0   0   0   0   0   0   0   0  0.1250  0.1230  0.285
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0110  0.0060  0.580
N    CHFW CHFW CSZD    2  -2   0   0  -3   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0060  0.0030  0.936
C    CHFW CHFW CSZD    2  -2   0   0  -2   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0030  0.0020  0.665
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
S(1)     DUM1      Z  S(1)     C(2)     Y   R   2  1   1   4  _mm2
O(1)     C(6)      Z  O(1)     N(1)     Y   R   2  2   2   4  _mm2
O(2)     C(7)      X  O(2)     O(3)     Y   R   2  2   3   4  _mz
O(3)     C(7)      X  O(3)     O(2)     Y   R   2  2   3   4  _mz
O(4)     C(11)     X  O(4)     H(4O)    Y   R   2  2   4   4  _mz
O(1W)    DUM2      Z  O(1W)    H(1W)    Y   R   2  2   5   4  _mm2
N(1)     DUM3      Z  N(1)     C(6)     Y   R   2  3   6   4  _3
N(2)     C(10)     X  N(2)     C(9)     Y   R   2  3   7   4  _mz
N(3)     C(10)     Z  N(3)     H(32N)   Y   R   2  3   8   4  _mm2
C(1)     C(2)      X  C(1)     N(1)     Y   R   2  4   9   4  _mz
C(2)     S(1)      X  C(2)     C(1)     Y   R   2  4  10   4  _mz
C(3)     DUM4      Z  C(3)     C(2)     Y   R   2  4  11   4  _mm2
C(4)     N(1)      X  C(4)     H(4A)    Y   R   2  4  12   4  _mz
C(5)     H(5)      Z  C(5)     C(11)    X   R   2  4  13   4  _3my
C(6)     O(1)      X  C(6)     N(1)     Y   R   2  4  14   4  _mz
C(7)     O(2)      X  C(7)     O(3)     Y   R   2  4  15   4  _mz
C(8)     S(1)      X  C(8)     C(9)     Y   R   2  4  16   4  _mz
C(9)     N(2)      X  C(9)     C(8)     Y   R   2  4  17   4  _mz
C(10)    N(3)      X  C(10)    N(2)     Y   R   2  4  18   4  _mz
C(11)    O(4)      X  C(11)    C(5)     Y   R   2  4  19   4  _mz
C(12)    C(11)     Z  C(12)    H(12C)   X   R   2  4  20   4  _3my
H(4O)    O(4)      Z  H(4O)    C(11)    Y   R   2  5  21   4  _6
H(1W)    O(1W)     Z  H(1W)    H(2W)    Y   R   2  5  22   4  _6
H(2W)    O(1W)     Z  H(2W)    H(1W)    Y   R   2  5  22   4  _6
H(2)     N(2)      Z  H(2)     C(10)    Y   R   2  5  23   4  _6
H(31N)   N(3)      Z  H(31N)   C(10)    Y   R   2  5  24   4  _6
H(32N)   N(3)      Z  H(32N)   C(10)    Y   R   2  5  24   4  _6
H(3A)    C(3)      Z  H(3A)    C(2)     Y   R   2  5  25   4  _6
H(3B)    C(3)      Z  H(3B)    C(2)     Y   R   2  5  25   4  _6
H(4A)    C(4)      Z  H(4A)    N(1)     Y   R   2  5  26   4  _6
H(5)     C(5)      Z  H(5)     C(11)    Y   R   2  5  27   4  _6
H(8A)    C(8)      Z  H(8A)    S(1)     Y   R   2  5  28   4  _6
H(8B)    C(8)      Z  H(8B)    S(1)     Y   R   2  5  28   4  _6
H(9A)    C(9)      Z  H(9A)    N(2)     Y   R   2  5  29   4  _6
H(9B)    C(9)      Z  H(9B)    N(2)     Y   R   2  5  29   4  _6
H(10)    C(10)     Z  H(10)    N(3)     Y   R   2  5  30   4  _6
H(11)    C(11)     Z  H(11)    O(4)     Y   R   2  5  31   4  _6
H(12A)   C(12)     Z  H(12A)   C(11)    Y   R   2  5  32   4  _6
H(12B)   C(12)     Z  H(12B)   C(11)    Y   R   2  5  32   4  _6
H(12C)   C(12)     Z  H(12C)   C(11)    Y   R   2  5  32   4  _6
DUM0       0.000000  0.000000  0.000000
DUM1       0.445384  0.573829  0.414716
DUM2       0.583409  0.367787  0.728722
DUM3       0.474143  0.801283  0.531598
DUM4       0.399506  0.759978  0.479601
END ATOM
GROUP2  S(1) O(1) O(2) O(3) O(4) N(1) N(2) N(3) C(1) C(2) C(3)
C(4) C(5) C(6) C(7) C(8) C(9) C(10) C(11) C(12) H(4O)
GROUP2  H(2) H(31N) H(32N) H(3A) H(3B) H(4A) H(5) H(8A) H(8B)
H(9A) H(9B) H(10) H(11) H(12A) H(12B) H(12C)
KEEP CHARGE GROUP2
GROUP3  O(1W) H(1W) H(2W)
KEEP CHARGE GROUP3
!------------------------------------------------------------------------------
!GROUP2   atom1 atom2 ...
KEEP     kappa  1  2  3  4  5
KEEP     charge group1
!KEEP     rigid group1
!RESET    bond C(1) H(1) 1.09 ...
! RESET BOND O(4) H(4O) 0.957510! it was 0.840002 A before.
! RESET BOND O(1W) H(1W) 0.957541! it was 0.781376 A before.
! RESET BOND O(1W) H(2W) 0.957541! it was 0.823915 A before.
! RESET BOND N(2) H(2) 1.005368! it was 0.880003 A before.
! RESET BOND N(3) H(31N) 1.015885! it was 0.880002 A before.
! RESET BOND N(3) H(32N) 1.015885! it was 0.879997 A before.
! RESET BOND C(3) H(3A) 1.094912! it was 0.989994 A before.
! RESET BOND C(3) H(3B) 1.094912! it was 0.989996 A before.
! RESET BOND C(4) H(4A) 1.104450! it was 1.000003 A before.
! RESET BOND C(5) H(5) 1.098120! it was 0.999998 A before.
! RESET BOND C(8) H(8A) 1.091336! it was 0.990004 A before.
! RESET BOND C(8) H(8B) 1.091336! it was 0.989995 A before.
! RESET BOND C(9) H(9A) 1.101773! it was 0.989998 A before.
! RESET BOND C(9) H(9B) 1.101773! it was 0.990006 A before.
! RESET BOND C(10) H(10) 1.097671! it was 0.950003 A before.
! RESET BOND C(11) H(11) 1.102414! it was 1.000004 A before.
! RESET BOND C(12) H(12A) 1.091704! it was 0.979996 A before.
! RESET BOND C(12) H(12B) 1.091704! it was 0.980000 A before.
! RESET BOND C(12) H(12C) 1.091704! it was 0.979990 A before.
! RESET BOND C(12) H(12C) 1.091704! it was 0.979990 A before.

WEIGHT   -2.0 .0 .0 .0 .0 0.3333
!SWAT g 0.00 U 0.00
SKIP      *obs -500. 1.d10  *sigobs 2. 1.d06 sinthl 0. 2.
PRINT    sinthl .0 2.  *obs -500. 15. delta 0. 10. *del% 80 100
extcn 80. 100. *abssc
!EXTCN    *iso aniso *type_1 type_2 type_3 distr_g *distr_l msc_0  msc_1
DMSDA    1.1  1.8
FOUR     fmod1 4 2 0 0  fmod2 -1 2 0 0
!CON      num1 par1/iat1 num2 par2/iat2 ... = num0
!These are hydrogen Uiso constraints like in SHELXL 
CON 1.0 X/5  -1.0 X/22 = 0
CON 1.0 Y/5 -1.0 Y/22 = 0
CON 1.0 Z/5 -1.0 Z/22 = 0! Atom 5 is O(4), atom 22 is H(4O)
CON 1.0 X/6  -1.0 X/23 = 0
CON 1.0 Y/6 -1.0 Y/23 = 0
CON 1.0 Z/6 -1.0 Z/23 = 0! Atom 6 is O(1W), atom 23 is H(1W)
CON 1.0 X/6  -1.0 X/24 = 0
CON 1.0 Y/6 -1.0 Y/24 = 0
CON 1.0 Z/6 -1.0 Z/24 = 0! Atom 6 is O(1W), atom 24 is H(2W)
CON 1.0 X/8  -1.0 X/25 = 0
CON 1.0 Y/8 -1.0 Y/25 = 0
CON 1.0 Z/8 -1.0 Z/25 = 0! Atom 8 is N(2), atom 25 is H(2)
CON 1.0 X/9  -1.0 X/26 = 0
CON 1.0 Y/9 -1.0 Y/26 = 0
CON 1.0 Z/9 -1.0 Z/26 = 0! Atom 9 is N(3), atom 26 is H(31N)
CON 1.0 X/9  -1.0 X/27 = 0
CON 1.0 Y/9 -1.0 Y/27 = 0
CON 1.0 Z/9 -1.0 Z/27 = 0! Atom 9 is N(3), atom 27 is H(32N)
CON 1.0 X/12  -1.0 X/28 = 0
CON 1.0 Y/12 -1.0 Y/28 = 0
CON 1.0 Z/12 -1.0 Z/28 = 0! Atom 12 is C(3), atom 28 is H(3A)
CON 1.0 X/12  -1.0 X/29 = 0
CON 1.0 Y/12 -1.0 Y/29 = 0
CON 1.0 Z/12 -1.0 Z/29 = 0! Atom 12 is C(3), atom 29 is H(3B)
CON 1.0 X/13  -1.0 X/30 = 0
CON 1.0 Y/13 -1.0 Y/30 = 0
CON 1.0 Z/13 -1.0 Z/30 = 0! Atom 13 is C(4), atom 30 is H(4A)
CON 1.0 X/14  -1.0 X/31 = 0
CON 1.0 Y/14 -1.0 Y/31 = 0
CON 1.0 Z/14 -1.0 Z/31 = 0! Atom 14 is C(5), atom 31 is H(5)
CON 1.0 X/17  -1.0 X/32 = 0
CON 1.0 Y/17 -1.0 Y/32 = 0
CON 1.0 Z/17 -1.0 Z/32 = 0! Atom 17 is C(8), atom 32 is H(8A)
CON 1.0 X/17  -1.0 X/33 = 0
CON 1.0 Y/17 -1.0 Y/33 = 0
CON 1.0 Z/17 -1.0 Z/33 = 0! Atom 17 is C(8), atom 33 is H(8B)
CON 1.0 X/18  -1.0 X/34 = 0
CON 1.0 Y/18 -1.0 Y/34 = 0
CON 1.0 Z/18 -1.0 Z/34 = 0! Atom 18 is C(9), atom 34 is H(9A)
CON 1.0 X/18  -1.0 X/35 = 0
CON 1.0 Y/18 -1.0 Y/35 = 0
CON 1.0 Z/18 -1.0 Z/35 = 0! Atom 18 is C(9), atom 35 is H(9B)
CON 1.0 X/19  -1.0 X/36 = 0
CON 1.0 Y/19 -1.0 Y/36 = 0
CON 1.0 Z/19 -1.0 Z/36 = 0! Atom 19 is C(10), atom 36 is H(10)
CON 1.0 X/20  -1.0 X/37 = 0
CON 1.0 Y/20 -1.0 Y/37 = 0
CON 1.0 Z/20 -1.0 Z/37 = 0! Atom 20 is C(11), atom 37 is H(11)
CON 1.0 X/21  -1.0 X/38 = 0
CON 1.0 Y/21 -1.0 Y/38 = 0
CON 1.0 Z/21 -1.0 Z/38 = 0! Atom 21 is C(12), atom 38 is H(12A)
CON 1.0 X/21  -1.0 X/39 = 0
CON 1.0 Y/21 -1.0 Y/39 = 0
CON 1.0 Z/21 -1.0 Z/39 = 0! Atom 21 is C(12), atom 39 is H(12B)
CON 1.0 X/21  -1.0 X/40 = 0
CON 1.0 Y/21 -1.0 Y/40 = 0
CON 1.0 Z/21 -1.0 Z/40 = 0! Atom 21 is C(12), atom 40 is H(12C)

!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
S(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1W)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(5)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(6)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(7)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(8)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(11)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(12)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4O)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(31N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(32N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(5)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(11)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12A)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12B)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12C)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
EXTCN   0000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDFFT
SELECT   *fobs *fmod1 fmod2  snlmin 0. snlmax 2.  sig 3. phase 0.
SELECT   gridsize 0.2 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDFOUR
SELECT   *fobs *fmod1 fmod2 print snlmin 0. snlmax 2.
GRID     *3-points perp cryst
ATOM     label ato(1) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(2) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(3) symm 1 trans 0 0 0 *mark on plot
LIMITS   xmin -2.0 xmax 2.0 nx 50
LIMITS   ymin -2.0 ymax 2.0 ny 50
LIMITS   zmin  0.0 zmax 0.0 nz  1
END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPROP
!
!-----General section-----
!
SIZE     napl 8
MODEL    iam *multipole
! *au will print results in a.u. but input is always given in Ang
SELECT   numdx  esd  au  verbose 1
PROPERTY *rho gradrho d2rho nucpot core valence defden esp ef efg
!
! Define the cluster of atoms to be included:
!CRYSTAL alim [amin] [amax] blim [bmin] [bmax] clim [cmin] [cmax]
!APPLY    symm 1 translations 0 0 0 ato(1) ato(2) ...
!GROUP    ato(1) ato(2) ... (atom label)
!OMIT     1 2 ... 4 -8 (number in atom list)
!
! Parameters for topological analysis:
SELECT   cpcut 1.0d-6 lmax 4  nstep 20  rcut 4.0 
SELECT   scale 0.05  dx 0.001  ds 0.005 
SELECT   rEcrit 0.00001  rNcrit 0.00001
!
! Parameters for the integration routine:
ODESOLVE *rk bs eps 1.D-06 stepi 0.01
QUADINT  iqt 2  Nrad 50  Nang 194  Becke  *Stock
!
! Method for calculation of ESP/EF/EFG
EPFG  EP aMM mMM *EPMM  rCrit1 6.0 rCrit2 15.
! Origin of the coordinate system for molecular moments
ORIGIN  *mass charge geom ucell
!
! Export atomic moments to Orient/MIN16
!EXPORT  *orient *min16 lmax [4] nmol [k] natmol [i=1..k]
!
!------End of General section-----
!
! Atomic/Molecular moments from pseudoatoms :
MULTMOM
!
! Calculate d-orbital populations for transition metals
!D-POP use *Pv *P00
!
! Atomic/Molecular from STOCKHOLDER partitioning:
!STOCKMOM atoms all *unique select ato(1) ato(2) ...
!
! Evaluation of intermolecular interaction energy and lattice energy:
!
!ATATPOT  *EXREP spack  wilcox lj *saptP  saptA
!ATATPOT  *DISPR spack  wilcox lj *saptP  saptA
!ATATPOT   INDUC                   saptP  saptA
!HBONDS   atoH(1) ato(1) rHBOND(1) atoH(2) ato(2) rHBOND(2) ...
!HPOLAR   atoH(1) atoH(2) ....
!
!INTEREN  frag 1  nat1 -nat2 *neutral
!INTEREN  frag 2  nat3 -nat4 *neutral
!INTEREN  EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!LATEN    frag1 1 -10  *neutral
!LATEN    radii  0. 100. 
!LATEN    EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
NUCPROP (*)all (*)selected [n1] [n2] [-n3] ...
!
! Atomic charges fitting electrostatic potential:
!QFIT     grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN ato(1) ato(2) ...
!
! Function plots:
!POINT    x y z
!LINE     ato(1) ato(2)  npts 50
!LINE     points x1 y1 z1 x2 y2 z2 npts 50
!VECPLOT  *labels *zcut 1.2 omitrad 0.2 *vcut 0.8  vscale 1. xytol 0.4
!MAP      atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP      bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CUBE     centre x y z   npts 30  stepsize 0.1
!CUBE     ato(1) ato(2)  npts 20  stepsize 0.1
!CUBE     hirshf xd_iam_mol.grd xd_iam_xtal.grd
!
! Gradient field plots (only for rho and esp functions):
!TRAJPLT  origin atom ato(1)
!TRAJPLT  xaxis  atom ato(2) Xdim1 -3.0 Xdim2 3.0
!TRAJPLT  yaxis  point x y z Ydim1 -3.0 Ydim2 3.0
!TRAJPLT  mark *atoms *labels *bonds *cps *basins *hbonds
!TRAJPLT  params Circle 0.1 ATrad 0.05 CPrad 0.08 CPgrid 0.3 CPlim 1.0d-4
!TRAJPLT  *plot *plane npath 36 *zcut 0.3 *xytol 0.5 *all select ato(1)
!
! Local Source Function (only for rho and esp functions):
!SOURCE   refpoint x y z
!SOURCE   point x y z 
!SOURCE   line  ato(1) ato(2)  npts 50
!SOURCE   map atoms ato(1) ato(2) ato(3) npts 100 stepsize 0.1
!SOURCE   cube ato(1) ato(2) ato(3) npts 20 stepsize 0.1
!
! Topological analysis:
!CPSEARCH bond ato(1) ato(2)
!CPSEARCH bond rmin  1.2 rmax  1.6
!CPSEARCH ring ato(1) ato(2) ...
!CPSEARCH shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH bubble ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH point x y z
!CPSEARCH line vec1 x1 y1 z1  vec2 x2 y2 z2  npts 15
!CPSEARCH start file.cps
!BPATH    ato(1) ato(2) algrithm 2
!MOLGR    *auto level 1 rmin 0.8 rmax 3.5  algrithm 2  profile
!
! Atomic basin integration:
!TOPINT step 0.01 accur 0.001 rmax 8.0 nmax 20
!TOPINT spheres ato(1) r1 ato(2) r2 .....
!TOPINT atoms all *unique select ato(1) ato(2) ...
!
! DFT Energy calculation:
!DFTENERG *run  rCrit 1.D-04
!
END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDGEOM
SELECT   rmin 0.8 rmax 1.8  tor *ato *bon *ang loc non *export
END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDVIB
SELECT   temp 100. scale 1. *nlinear linear
MODES    *all frqmin 0. frqmax 1500.
!MODES    include 1 2 3 ...
!MODES    exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE TOPXD
SIZE napl 2000
COMT just a comment for this run
DEBG symeqv deriv check
TRSH eigenvec 1.0d-10 nr 1.D-08
CGEN alim -0.5 1.5 blim -0.5 1.5  clim -0.5 1.5
MPAR  rcut 4.0d0  dstep 5.d-3  au iam esp
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0
Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi
32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav
rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPDF
SELECT   atom atom(1) scale 1.0 orth
CUMORD   second  third  fourth
GRID     3-points *cryst
!ATOM     label atom(2) symm 1 trans 0 0 0
!ATOM     xyz  0. 0. 0.
LIMITS   xmin -0.8  xmax 0.8  nx 51
LIMITS   ymin -0.8  ymax 0.8  ny 51
LIMITS   zmin -0.8  zmax 0.8  nz 51
END  XDPDF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDHKL
SELECT   *merge  zero  remove  crypher
SELECT   export  stlmin 0.0 stlmax 1.1 nbatch -1
INPUT    xd.hkl
END  XDHKL
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDSFR
SELECT  *resol  hklim  hklist  print 100  Uiso 0.0
SELECT  title <title string>
UCELL   30.0 30.0 30.0 90.0 90.0 90.0
WFNFL   file <wfn filename>
INT3D   iqt  1  Nr 70  Nang 590
RESOL   stlmin  0  stlmax 1.1
HKLIM   hmin -10  hmax 10  kmin -10  kmax 10  lmin -10  lmax 10
HKLIST  file <hkl listfile>  maxref -1
EXPORT  *xd  *shelx  crystal  nbatch -1
END  XDSFR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 6.03 (Jul 23 2008)$          16-Mar-03!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   IMI_120  MODEL   4  2  1  0
LIMITS nat    40 ntx  31 lmx  4 nzz  32 nto  0 nsc  20 ntb   5 nov    247
USAGE     40   2  4  32   0   1   0  57   5   4   247   1  10  5
0.041358  0.057798  0.041358  0.057798  0.031230  0.060970
2.128719 0.118E+05
 -2.000000  0.000000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.4453840000   0.5738290000   0.4147160000
   0.5834090000   0.3677870000   0.7287220000
   0.4741430000   0.8012830000   0.5315980000
   0.3995060000   0.7599780000   0.4796010000
S(1)      3 2   42   1  11 2  1  1 4  1   0  0.471532  0.505496
0.454908 1.0000
  0.016633  0.003885  0.017933  0.001079 -0.000560  0.000354
6.2553  0.0000  0.0000  0.0000 -0.0535 -0.0276  0.0000  0.0000
0.1734  0.0000
-0.0841  0.0000  0.0000 -0.1826  0.0000  0.0000  0.0000 -0.0394
0.0000  0.0000
 -0.0582  0.0000  0.0000  0.0000  0.0068  0.0000
O(1)      3 2   15   2   7 2  2  2 4  1   0  0.579891  0.904603
0.651667 1.0000
  0.025925  0.011806  0.020992 -0.007775 -0.008550  0.003811
6.1667  0.0000  0.0000  0.0000 -0.0641  0.0147  0.0000  0.0000
-0.1431  0.0000
0.0197  0.0000  0.0000  0.0105  0.0000  0.0000  0.0000 -0.0078
0.0000  0.0000
  0.0078  0.0000  0.0000  0.0000 -0.0028  0.0000
O(2)      1 2   16   3   4 2  2  3 4  1   0  0.350529  0.677932
0.715811 1.0000
  0.028128  0.010842  0.016750 -0.002502  0.002136  0.001899
6.2959  0.0000 -0.0510 -0.0013  0.0000 -0.0403  0.0000  0.0000
-0.0579 -0.0008
0.0000 -0.0078 -0.0012  0.0000  0.0000  0.0194  0.0015 -0.0022
0.0000  0.0000
  0.0005 -0.0007  0.0000  0.0000  0.0023  0.0009
O(3)      1 2   16   4   3 2  2  3 4  1   0  0.422937  0.514223
0.639384 1.0000
  0.026372  0.005026  0.022049 -0.000213 -0.000612  0.002242
6.2959  0.0000 -0.0510 -0.0013  0.0000 -0.0403  0.0000  0.0000
-0.0579 -0.0008
0.0000 -0.0078 -0.0012  0.0000  0.0000  0.0194  0.0015 -0.0022
0.0000  0.0000
  0.0005 -0.0007  0.0000  0.0000  0.0023  0.0009
O(4)      1 2   20   5  22 2  2  4 4  1   0  0.433116  1.134016
0.406052 1.0000
  0.019460  0.009172  0.029203 -0.003021 -0.002613  0.007127
6.1708  0.0000 -0.0472 -0.0762  0.0000  0.1056  0.0000  0.0000
-0.0242  0.0425
0.0000 -0.0099 -0.0164  0.0000  0.0000  0.0479 -0.0146  0.0053
0.0000  0.0000
  0.0022  0.0001  0.0000  0.0000  0.0115  0.0128
O(1W)     3 2   43   6  23 2  2  5 4  1   0  0.687912  0.403714
0.707287 1.0000
  0.018331  0.008754  0.025681 -0.002227 -0.000054  0.000076
5.9644  0.0000  0.0000  0.0000 -0.1065 -0.0136  0.0000  0.0000
0.1110  0.0000
-0.0338  0.0000  0.0000 -0.0504  0.0000  0.0000  0.0000 -0.0153
0.0000  0.0000
 -0.0186  0.0000  0.0000  0.0000  0.0015  0.0000
N(1)      3 2   44   7  15 2  3  6 4  1   0  0.371673  0.822595
0.562771 1.0000
  0.013650  0.005650  0.016106  0.000893  0.000046  0.001269
5.2269  0.0000  0.0000  0.0000 -0.0844  0.1204  0.0000  0.0000
0.0000  0.0000
-0.0560  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1093 -0.0162
0.0000  0.0000
  0.0000  0.0000  0.0000 -0.0286  0.0000  0.0000
N(2)      1 2   19   8  18 2  3  7 4  1   0  0.689182  0.387481
0.288770 1.0000
  0.019294  0.007411  0.025234  0.002233  0.000059 -0.001968
5.0564  0.0000 -0.0025  0.0189  0.0000  0.0790  0.0000  0.0000
-0.0053 -0.0055
0.0000 -0.0113  0.0022  0.0000  0.0000  0.1178  0.0002  0.0041
0.0000  0.0000
  0.0010 -0.0034  0.0000  0.0000  0.0014 -0.0067
N(3)      3 2   19   9  27 2  3  8 4  1   0  0.729806  0.184810
0.322829 1.0000
  0.021653  0.008804  0.026890  0.003203  0.001137  0.000976
4.8012  0.0000  0.0000  0.0000  0.0240 -0.0191  0.0000  0.0000
0.0366  0.0000
0.0953  0.0000  0.0000  0.0964  0.0000  0.0000  0.0000 -0.0074
0.0000  0.0000
 -0.0009  0.0000  0.0000  0.0000  0.0055  0.0000
C(1)      1 2   11  10   7 2  4  9 4  1   0  0.395263  0.693367
0.564445 1.0000
  0.014726  0.006876  0.014025 -0.000117 -0.000317  0.000281
4.0545  0.0000  0.0785 -0.0266  0.0000 -0.1713  0.0000  0.0000
0.0715  0.0264
0.0000  0.0656 -0.0033  0.0000  0.0000  0.2421  0.0068 -0.0003
0.0000  0.0000
  0.0246 -0.0075  0.0000  0.0000 -0.0372  0.0102
C(2)      1 2    1  11  10 2  4 10 4  1   0  0.428462  0.653640
0.482892 1.0000
  0.012866  0.007729  0.013302  0.000757 -0.000291  0.000963
4.0954  0.0000 -0.0589  0.0489  0.0000 -0.1527  0.0000  0.0000
-0.0641 -0.0574
0.0000 -0.0181  0.0563  0.0000  0.0000  0.1923  0.0616 -0.0093
0.0000  0.0000
  0.0056 -0.0231  0.0000  0.0000  0.0043 -0.0142
C(3)      3 2   45  12  11 2  4 11 4  1   0  0.432120  0.756233
0.416364 1.0000
  0.018939  0.005872  0.016262  0.001311  0.000659  0.002050
3.8559  0.0000  0.0000  0.0000  0.0249 -0.0019  0.0000  0.0000
-0.0087  0.0000
-0.0144  0.0000  0.0000 -0.2667  0.0000  0.0000  0.0000 -0.0525
0.0000  0.0000
  0.0063  0.0000  0.0000  0.0000  0.0354  0.0000
C(4)      1 2    7  13  30 2  4 12 4  1   0  0.373953  0.865205
0.470285 1.0000
  0.013479  0.006387  0.018032 -0.001892  0.001163  0.002031
3.9417  0.0000 -0.0243 -0.0189  0.0000  0.0365  0.0000  0.0000
-0.0264  0.0102
0.0000 -0.1425 -0.1851  0.0000  0.0000  0.1750 -0.0277  0.0271
0.0000  0.0000
 -0.0352  0.0621  0.0000  0.0000  0.0227  0.0183
C(5)      3 1   31  14  20 2  4 13 4  1   0  0.498755  0.964464
0.497450 1.0000
  0.016321  0.005439  0.016741  0.001374 -0.000054 -0.000908
3.9548  0.0000  0.0000  0.0000 -0.0244 -0.0121  0.0000  0.0000
0.0000  0.0000
0.2103  0.0000  0.0000  0.0000  0.0000  0.1882  0.0000  0.0389
0.0000  0.0000
  0.0000  0.0000 -0.0560  0.0000  0.0000  0.0000
C(6)      1 2    2  15   7 2  4 14 4  1   0  0.498971  0.900430
0.586287 1.0000
  0.014685  0.008684  0.016759 -0.000841 -0.001338  0.002124
3.9481  0.0000  0.0634 -0.0147  0.0000 -0.2406  0.0000  0.0000
0.0997  0.0191
0.0000  0.0255 -0.0009  0.0000  0.0000  0.2829 -0.0094  0.0012
0.0000  0.0000
 -0.0022 -0.0030  0.0000  0.0000 -0.0803  0.0305
C(7)      1 2    3  16   4 2  4 15 4  1   0  0.387745  0.626005
0.647088 1.0000
  0.015262  0.012236  0.011865 -0.002813 -0.000494  0.002648
3.7370  0.0000  0.0156  0.0314  0.0000 -0.2286  0.0000  0.0000
0.0565 -0.0703
0.0000  0.0035  0.0125  0.0000  0.0000  0.2736  0.0691  0.0110
0.0000  0.0000
  0.0097 -0.0064  0.0000  0.0000 -0.0075 -0.0372
C(8)      1 2    1  17  18 2  4 16 4  1   0  0.455639  0.510888
0.337070 1.0000
  0.022195  0.004504  0.020799  0.005677  0.001265 -0.001009
3.8161  0.0000 -0.0049  0.0239  0.0000  0.0160  0.0000  0.0000
-0.0496 -0.0133
0.0000 -0.1011 -0.1687  0.0000  0.0000  0.1381 -0.0465  0.0018
0.0000  0.0000
 -0.0134  0.0496  0.0000  0.0000  0.0121  0.0086
C(9)      1 2    8  18  17 2  4 17 4  1   0  0.511496  0.390985
0.298819 1.0000
  0.016229  0.010695  0.023920  0.001042  0.001253 -0.007013
3.6850  0.0000 -0.0102  0.0309  0.0000  0.0037  0.0000  0.0000
-0.0352 -0.0148
0.0000 -0.1121 -0.1511  0.0000  0.0000  0.1728 -0.0445  0.0030
0.0000  0.0000
 -0.0112  0.0441  0.0000  0.0000  0.0445  0.0279
C(10)     1 2    9  19   8 2  4 18 4  1   0  0.781118  0.291280
0.296007 1.0000
  0.016997  0.015095  0.020628  0.002012  0.001322 -0.000642
3.8420  0.0000  0.0067  0.0008  0.0000 -0.2392  0.0000  0.0000
0.0049 -0.0081
0.0000  0.0111  0.0146  0.0000  0.0000  0.2674  0.0301  0.0129
0.0000  0.0000
  0.0088 -0.0214  0.0000  0.0000 -0.0043  0.0093
C(11)     1 2    5  20  14 2  4 19 4  1   0  0.442245  1.095873
0.494637 1.0000
  0.014814  0.003549  0.023659 -0.000088  0.002017 -0.000134
3.9016  0.0000 -0.0552  0.0090  0.0000  0.0436  0.0000  0.0000
-0.0707 -0.0020
0.0000 -0.1443 -0.1926  0.0000  0.0000  0.1947 -0.0316  0.0284
0.0000  0.0000
 -0.0443  0.0696  0.0000  0.0000  0.0410  0.0239
C(12)     3 1   20  21  40 2  4 20 4  1   0  0.563403  1.175621
0.542504 1.0000
  0.020743  0.008726  0.027314 -0.003227  0.001142  0.000781
3.7027  0.0000  0.0000  0.0000  0.0260  0.0076  0.0000  0.0000
0.0000  0.0000
0.2032  0.0000  0.0000  0.0000  0.0000  0.1485  0.0000  0.0224
0.0000  0.0000
  0.0000  0.0000 -0.0508  0.0000  0.0000  0.0000
H(4O)     3 2    5  22  20 2  5 21 4  1   0  0.331131  1.109546
0.381237 1.0000
  0.012563  0.018560  0.008471 -0.006458 -0.003485  0.002947
0.8995  0.0000  0.0000  0.0000  0.1959  0.1008  0.0000  0.0000
0.0000  0.0000
0.0357  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0131
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W)     3 2    6  23  24 2  5 22 4  1   0  0.583531  0.429746
0.686478 1.0000
  0.008045  0.024006  0.028649  0.000299 -0.001527  0.004519
1.0178  0.0000  0.0000  0.0000  0.2094  0.1097  0.0000  0.0000
0.0000  0.0000
0.0432  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0044
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2W)     3 2    6  24  23 2  5 22 4  1   0  0.675124  0.340999
0.749707 1.0000
  0.016432  0.022438  0.026925 -0.003965  0.004630  0.013087
1.0178  0.0000  0.0000  0.0000  0.2094  0.1097  0.0000  0.0000
0.0000  0.0000
0.0432  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0044
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2)      3 2    8  25  19 2  5 23 4  1   0  0.745805  0.465714
0.275332 1.0000
  0.037837  0.016938  0.041344 -0.003389  0.010080  0.002532
0.9447  0.0000  0.0000  0.0000  0.1918  0.0994  0.0000  0.0000
0.0000  0.0000
0.0443  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0137
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(31N)    3 2    9  26  19 2  5 24 4  1   0  0.611138  0.173367
0.340090 1.0000
  0.009944  0.019626  0.028669  0.003323  0.003307  0.000899
0.8046  0.0000  0.0000  0.0000  0.1937  0.1011  0.0000  0.0000
0.0000  0.0000
0.0421  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0178
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(32N)    3 2    9  27  19 2  5 24 4  1   0  0.808802  0.114414
0.326449 1.0000
  0.008185  0.014850  0.027918  0.001710  0.001160  0.002172
0.8046  0.0000  0.0000  0.0000  0.1937  0.1011  0.0000  0.0000
0.0000  0.0000
0.0421  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0178
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3A)     3 2   12  28  11 2  5 25 4  1   0  0.349347  0.738060
0.361810 1.0000
  0.033815  0.020333  0.014154  0.003071 -0.007818 -0.003862
1.0401  0.0000  0.0000  0.0000  0.1492  0.0633  0.0000  0.0000
0.0000  0.0000
0.0139  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0136
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3B)     3 2   12  29  11 2  5 25 4  1   0  0.555507  0.770237
0.390912 1.0000
  0.025353  0.022133  0.021543 -0.001334  0.009108  0.000968
1.0401  0.0000  0.0000  0.0000  0.1492  0.0633  0.0000  0.0000
0.0000  0.0000
0.0139  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0136
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4A)     3 2   13  30   7 2  5 26 4  1   0  0.255832  0.901928
0.447992 1.0000
  0.019638  0.018270  0.019893  0.002550 -0.005573 -0.001541
1.0546  0.0000  0.0000  0.0000  0.1423  0.0644  0.0000  0.0000
0.0000  0.0000
0.0167  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0112
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(5)      3 2   14  31  20 2  5 27 4  1   0  0.615811  0.953031
0.463565 1.0000
  0.017929  0.022339  0.021952  0.002868  0.005974  0.000953
1.0603  0.0000  0.0000  0.0000  0.1510  0.0712  0.0000  0.0000
0.0000  0.0000
0.0192  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0140
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8A)     3 2   17  32   1 2  5 28 4  1   0  0.329693  0.528729
0.317898 1.0000
  0.025338  0.026599  0.024744  0.013869 -0.006147 -0.005141
1.0529  0.0000  0.0000  0.0000  0.1667  0.0821  0.0000  0.0000
0.0000  0.0000
0.0226  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0220
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8B)     3 2   17  33   1 2  5 28 4  1   0  0.532085  0.583418
0.311680 1.0000
  0.037265  0.017351  0.021061  0.001007  0.006109  0.001501
1.0529  0.0000  0.0000  0.0000  0.1667  0.0821  0.0000  0.0000
0.0000  0.0000
0.0226  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0220
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9A)     3 2   18  34   8 2  5 29 4  1   0  0.472208  0.317459
0.342384 1.0000
  0.024499  0.017231  0.092507  0.003276  0.016031  0.007940
1.1030  0.0000  0.0000  0.0000  0.1616  0.0779  0.0000  0.0000
0.0000  0.0000
0.0291  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9B)     3 2   18  35   8 2  5 29 4  1   0  0.453482  0.376991
0.234714 1.0000
  0.048185  0.058719  0.055147  0.036465 -0.032447 -0.044238
1.1030  0.0000  0.0000  0.0000  0.1616  0.0779  0.0000  0.0000
0.0000  0.0000
0.0291  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10)     3 2   19  36   9 2  5 30 4  1   0  0.910245  0.299703
0.278006 1.0000
  0.013159  0.031735  0.038247  0.000098  0.007708  0.000495
1.0273  0.0000  0.0000  0.0000  0.1494  0.0649  0.0000  0.0000
0.0000  0.0000
0.0188  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0089
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(11)     3 2   20  37   5 2  5 31 4  1   0  0.321047  1.103744
0.525327 1.0000
  0.013468  0.021175  0.015700  0.000314  0.002998  0.000891
1.0383  0.0000  0.0000  0.0000  0.1296  0.0503  0.0000  0.0000
0.0000  0.0000
0.0019  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0259
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12A)    3 2   21  38  20 2  5 32 4  1   0  0.681577  1.171645
0.509744 1.0000
  0.016701  0.032747  0.024801 -0.007338 -0.000647  0.001100
1.0569  0.0000  0.0000  0.0000  0.1557  0.0633  0.0000  0.0000
0.0000  0.0000
0.0148  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0088
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12B)    3 2   21  39  20 2  5 32 4  1   0  0.576687  1.145032
0.609889 1.0000
  0.030594  0.028026  0.012694 -0.004990 -0.007145  0.002104
1.0569  0.0000  0.0000  0.0000  0.1557  0.0633  0.0000  0.0000
0.0000  0.0000
0.0148  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0088
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12C)    3 2   21  40  20 2  5 32 4  1   0  0.518552  1.268292
0.541967 1.0000
  0.033911  0.013400  0.031546 -0.001007 -0.008079 -0.001885
1.0569  0.0000  0.0000  0.0000  0.1557  0.0633  0.0000  0.0000
0.0000  0.0000
0.0148  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0088
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  0.998060  0.898385  0.898385  0.898385  0.898385  0.898385
  2  0.999946  1.136013  1.136013  1.136013  1.136013  1.136013
  2  0.990199  1.219680  1.219680  1.219680  1.219680  1.219680
  2  0.997116  1.162685  1.162685  1.162685  1.162685  1.162685
  2  1.002876  1.097618  1.097618  1.097618  1.097618  1.097618
  3  0.997949  1.074478  1.074478  1.074478  1.074478  1.074478
  3  1.007046  1.088904  1.088904  1.088904  1.088904  1.088904
  3  1.015751  1.031160  1.031160  1.031160  1.031160  1.031160
  4  1.021625  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.017028  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.028652  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020959  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.021983  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.028726  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.034572  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.028745  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.037443  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.037136  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.023412  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.037326  1.000000  1.000000  1.000000  1.000000  1.000000
  5  1.139391  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.094081  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.135093  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.168385  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.117104  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113767  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.107252  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.106133  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.097636  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.119383  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.106059  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.108243  1.200000  1.200000  1.200000  1.200000  1.200000
0.0000E+00 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
0.0000E+00
 0.0000E+00
 0.644735E+00

;

_refine_diff_density_max         0.465
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.085
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.041
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_abs_structure_details 
;
Flack x determined using 1103 quotients 
[(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta 
Cryst. B69 (2013) 249-259). 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.136
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2804
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.061
_refine_ls_weighting_details     
;
calc w2 = 1/[s²(Fo²)] 
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
'Aspherical scattering factors were used in refinement'
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                2804
_reflns_number_total             3085
_reflns_threshold_expression     'I > 2σ(I)'
_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 -X,1/2+Y,1/2-Z
4 1/2+X,1/2-Y,-Z

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_symmetry_multiplicity
S(1) S 0.47153(8) 0.50551(6) 0.45490(4) 0.013 Uani 1 4
O(1) O 0.5798(2) 0.90461(15) 0.65166(11) 0.02 Uani 1 4
O(2) O 0.3506(2) 0.67791(15) 0.71582(12) 0.018 Uani 1 4
O(3) O 0.4230(2) 0.51422(16) 0.63940(11) 0.018 Uani 1 4
O(4) O 0.4330(2) 1.13402(14) 0.40600(12) 0.019 Uani 1 4
O(1W) O 0.6878(2) 0.40364(14) 0.70729(11) 0.018 Uani 1 4
N(1) N 0.3717(3) 0.82259(18) 0.56276(13) 0.012 Uani 1 4
N(2) N 0.6891(3) 0.38738(18) 0.28877(14) 0.017 Uani 1 4
N(3) N 0.7298(3) 0.1848(2) 0.32282(15) 0.019 Uani 1 4
C(1) C 0.3953(3) 0.6934(2) 0.56446(16) 0.012 Uani 1 4
C(2) C 0.4284(3) 0.6536(2) 0.48292(16) 0.011 Uani 1 4
C(3) C 0.4322(3) 0.7563(2) 0.41640(16) 0.014 Uani 1 4
C(4) C 0.3740(3) 0.8652(2) 0.47029(16) 0.013 Uani 1 4
C(5) C 0.4988(3) 0.9645(2) 0.49750(15) 0.013 Uani 1 4
C(6) C 0.4990(3) 0.9004(2) 0.58635(16) 0.013 Uani 1 4
C(7) C 0.3877(3) 0.6260(2) 0.64706(16) 0.013 Uani 1 4
C(8) C 0.4556(3) 0.5109(2) 0.33705(15) 0.016 Uani 1 4
C(9) C 0.5115(3) 0.3911(2) 0.29885(17) 0.017 Uani 1 4
C(10) C 0.7811(3) 0.2912(2) 0.29599(17) 0.017 Uani 1 4
C(11) C 0.4422(3) 1.0958(2) 0.49460(16) 0.014 Uani 1 4
C(12) C 0.5635(3) 1.1756(2) 0.54249(18) 0.019 Uani 1 4
H(4O) H 0.3310 1.1096 0.3812 0.0285(7) Uiso 1 4
H(1W) H 0.5834 0.4297 0.6865 0.0266(7) Uiso 1 4
H(2W) H 0.6750 0.3409 0.7497 0.0266(7) Uiso 1 4
H(2) H 0.7458 0.4656 0.2753 0.0209(6) Uiso 1 4
H(31N) H 0.6112 0.1734 0.3401 0.0230(7) Uiso 1 4
H(32N) H 0.8088 0.1144 0.3264 0.0230(7) Uiso 1 4
H(3A) H 0.3494 0.7381 0.3619 0.0162(7) Uiso 1 4
H(3B) H 0.5556 0.7703 0.3910 0.0162(7) Uiso 1 4
H(4A) H 0.2558 0.9019 0.4480 0.0152(7) Uiso 1 4
H(5) H 0.6158 0.9531 0.4636 0.0151(7) Uiso 1 4
H(8A) H 0.3296 0.5288 0.3179 0.0189(7) Uiso 1 4
H(8B) H 0.5320 0.5835 0.3117 0.0189(7) Uiso 1 4
H(9A) H 0.4722 0.3175 0.3424 0.0209(7) Uiso 1 4
H(9B) H 0.4535 0.3771 0.2347 0.0209(7) Uiso 1 4
H(10) H 0.9102 0.2996 0.2780 0.0210(8) Uiso 1 4
H(11) H 0.3210 1.1036 0.5253 0.0165(7) Uiso 1 4
H(12A) H 0.6817 1.1716 0.5097 0.0281(9) Uiso 1 4
H(12B) H 0.5768 1.1450 0.6099 0.0281(9) Uiso 1 4
H(12C) H 0.5187 1.2683 0.5420 0.0281(9) Uiso 1 4


loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) DUM1 Z S(1) C(2) Y
O(1) C(6) Z O(1) N(1) Y
O(2) C(7) X O(2) O(3) Y
O(3) C(7) X O(3) O(2) Y
O(4) C(11) X O(4) H(4O) Y
O(1W) DUM2 Z O(1W) H(1W) Y
N(1) DUM3 Z N(1) C(6) Y
N(2) C(10) X N(2) C(9) Y
N(3) C(10) Z N(3) H(32N) Y
C(1) C(2) X C(1) N(1) Y
C(2) S(1) X C(2) C(1) Y
C(3) DUM4 Z C(3) C(2) Y
C(4) N(1) X C(4) H(4A) Y
C(5) H(5) Z C(5) C(11) X
C(6) O(1) X C(6) N(1) Y
C(7) O(2) X C(7) O(3) Y
C(8) S(1) X C(8) C(9) Y
C(9) N(2) X C(9) C(8) Y
C(10) N(3) X C(10) N(2) Y
C(11) O(4) X C(11) C(5) Y
C(12) C(11) Z C(12) H(12C) X
H(4O) O(4) Z H(4O) C(11) Y
H(1W) O(1W) Z H(1W) H(2W) Y
H(2W) O(1W) Z H(2W) H(1W) Y
H(2) N(2) Z H(2) C(10) Y
H(31N) N(3) Z H(31N) C(10) Y
H(32N) N(3) Z H(32N) C(10) Y
H(3A) C(3) Z H(3A) C(2) Y
H(3B) C(3) Z H(3B) C(2) Y
H(4A) C(4) Z H(4A) N(1) Y
H(5) C(5) Z H(5) C(11) Y
H(8A) C(8) Z H(8A) S(1) Y
H(8B) C(8) Z H(8B) S(1) Y
H(9A) C(9) Z H(9A) N(2) Y
H(9B) C(9) Z H(9B) N(2) Y
H(10) C(10) Z H(10) N(3) Y
H(11) C(11) Z H(11) O(4) Y
H(12A) C(12) Z H(12A) C(11) Y
H(12B) C(12) Z H(12B) C(11) Y
H(12C) C(12) Z H(12C) C(11) Y

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(2) 1.735(3) 1_555 1_555 yes
O(1) C(6) 1.201(3) 1_555 1_555 yes
O(2) C(7) 1.238(3) 1_555 1_555 yes
O(3) C(7) 1.279(3) 1_555 1_555 yes
O(4) C(11) 1.424(3) 1_555 1_555 yes
O(4) H(4O) 0.9575 1_555 1_555 yes
O(1W) H(1W) 0.9575 1_555 1_555 yes
O(1W) H(2W) 0.9575 1_555 1_555 yes
N(1) C(1) 1.447(3) 1_555 1_555 yes
N(1) C(6) 1.401(3) 1_555 1_555 yes
N(2) C(10) 1.311(3) 1_555 1_555 yes
N(2) H(2) 1.0054 1_555 1_555 yes
N(3) C(10) 1.319(3) 1_555 1_555 yes
C(1) C(2) 1.352(3) 1_555 1_555 yes
C(1) C(7) 1.470(3) 1_555 1_555 yes
C(2) C(3) 1.528(3) 1_555 1_555 yes
C(3) C(4) 1.539(3) 1_555 1_555 yes
C(5) C(6) 1.535(3) 1_555 1_555 yes
C(5) C(11) 1.529(3) 1_555 1_555 yes
C(8) C(9) 1.523(3) 1_555 1_555 yes
C(11) C(12) 1.520(3) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) N(1) C(6) 120.4(2) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 109.5(2) 1_555 1_555 1_555 yes
N(1) C(1) C(7) 120.9(2) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 129.6(2) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 125.3(2) 1_555 1_555 1_555 yes
S(1) C(2) C(3) 122.46(18) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 112.2(2) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 102.77(19) 1_555 1_555 1_555 yes
C(6) C(5) C(11) 117.9(2) 1_555 1_555 1_555 yes
O(1) C(6) N(1) 130.5(2) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 136.1(2) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 93.21(19) 1_555 1_555 1_555 yes
O(2) C(7) O(3) 125.7(2) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 120.4(2) 1_555 1_555 1_555 yes
O(3) C(7) C(1) 113.8(2) 1_555 1_555 1_555 yes
N(2) C(10) N(3) 124.9(3) 1_555 1_555 1_555 yes
O(4) C(11) C(5) 109.12(19) 1_555 1_555 1_555 yes
O(4) C(11) C(12) 108.7(2) 1_555 1_555 1_555 yes
C(5) C(11) C(12) 110.0(2) 1_555 1_555 1_555 yes




_chemical_name_systematic        'Imipenem monohydrate'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_135Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966610'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_135Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_135Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3160(10)
_cell_length_b                   10.568(8)
_cell_length_c                   10.599(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     819.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5227
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.149
_diffrn_reflns_theta_max         28.553
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             2679
_reflns_number_gt                2668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.627
_reflns_Friedel_fraction_max     0.774
_reflns_Friedel_fraction_full    0.930

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0484P)²+0.0167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1017 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2679
_refine_ls_number_parameters     140
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.103
_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 0.34612(11) 0.33286(6) 0.22481(7) 0.0185(3) Uani 0.9688(15) 1 d D . P A 1
H1A H 0.298941 0.399587 0.252988 0.028 Uiso 0.9688(15) 1 calc R U P A 1
O2A O 0.38742(13) 0.28807(8) 0.43019(7) 0.0247(3) Uani 0.9688(15) 1 d D . P A 1
O3A O 0.87715(10) 0.01661(7) 0.20299(10) 0.0243(3) Uani 0.9688(15) 1 d D . P A
1
H3A H 0.990722 0.017150 0.214642 0.036 Uiso 0.9688(15) 1 calc R U P A 1
N1A N 0.50523(19) 0.10998(15) 0.15492(14) 0.0114(3) Uani 0.9688(15) 1 d D . P A
1
C1A C 0.41646(12) 0.26629(7) 0.31981(8) 0.0138(3) Uani 0.9688(15) 1 d D . P A 1
C2A C 0.55016(16) 0.16492(9) 0.27753(8) 0.0121(2) Uani 0.9688(15) 1 d D . P A 1
H2A H 0.555392 0.096359 0.342456 0.015 Uiso 0.9688(15) 1 calc R U P A 1
C3A C 0.74271(16) 0.21936(11) 0.25717(9) 0.0171(3) Uani 0.9688(15) 1 d D . P A
1
H31A H 0.737040 0.308884 0.229929 0.021 Uiso 0.9688(15) 1 calc R U P A 1
H31B H 0.816695 0.213450 0.335158 0.021 Uiso 0.9688(15) 1 calc R U P A 1
C4A C 0.82111(13) 0.13558(8) 0.15336(11) 0.0177(2) Uani 0.9688(15) 1 d D . P A
1
H4A H 0.923764 0.178702 0.108280 0.021 Uiso 0.9688(15) 1 calc R U P A 1
C5A C 0.65869(15) 0.11495(12) 0.06637(9) 0.0178(3) Uani 0.9688(15) 1 d D . P A
1
H51A H 0.644894 0.185841 0.006061 0.021 Uiso 0.9688(15) 1 calc R U P A 1
H51B H 0.670583 0.034726 0.018843 0.021 Uiso 0.9688(15) 1 calc R U P A 1
O1B O 0.342(4) 0.318(2) 0.375(2) 0.0247(3) Uani 0.0312(15) 1 d D . P A 2
H1B H 0.284474 0.386433 0.366542 0.037 Uiso 0.0312(15) 1 calc R U P A 2
O2B O 0.382(3) 0.3411(19) 0.165(2) 0.0185(3) Uani 0.0312(15) 1 d D . P A 2
O3B O 0.886(4) 0.026(2) 0.147(4) 0.0243(3) Uani 0.0312(15) 1 d D . P A 2
H3B H 0.823413 -0.010235 0.202380 0.036 Uiso 0.0312(15) 1 calc R U P A 2
N1B N 0.497(6) 0.096(6) 0.146(5) 0.0114(3) Uani 0.0312(15) 1 d D . P A 2
C1B C 0.411(4) 0.285(2) 0.269(2) 0.0138(3) Uani 0.0312(15) 1 d D . P A 2
C2B C 0.543(5) 0.172(3) 0.257(3) 0.0121(2) Uani 0.0312(15) 1 d D . P A 2
H2B H 0.540150 0.119629 0.334860 0.015 Uiso 0.0312(15) 1 calc R U P A 2
C3B C 0.738(4) 0.215(3) 0.227(3) 0.0171(3) Uani 0.0312(15) 1 d D . P A 2
H32A H 0.739513 0.306706 0.207589 0.021 Uiso 0.0312(15) 1 calc R U P A 2
H32B H 0.818127 0.199563 0.300208 0.021 Uiso 0.0312(15) 1 calc R U P A 2
C4B C 0.806(4) 0.142(3) 0.115(3) 0.0177(2) Uani 0.0312(15) 1 d D . P A 2
H4B H 0.888952 0.194206 0.061010 0.021 Uiso 0.0312(15) 1 calc R U P A 2
C5B C 0.632(5) 0.105(5) 0.044(3) 0.0178(3) Uani 0.0312(15) 1 d D . P A 2
H52A H 0.597430 0.170081 -0.018102 0.021 Uiso 0.0312(15) 1 calc R U P A 2
H52B H 0.647342 0.022524 0.000603 0.021 Uiso 0.0312(15) 1 calc R U P A 2
O4 O 0.22979(9) 0.05383(6) 0.22533(7) 0.0188(2) Uani 1 1 d . . . . .
C6 C 0.34089(11) 0.05723(7) 0.13634(7) 0.0137(2) Uani 1 1 d . . . . .
C7 C 0.29559(15) 0.00587(9) 0.00871(9) 0.0234(2) Uani 1 1 d . . . . .
H7A H 0.168372 -0.023159 0.007784 0.035 Uiso 0.5 1 calc R U P . .
H7B H 0.311903 0.072387 -0.054717 0.035 Uiso 0.5 1 calc R U P . .
H7C H 0.376781 -0.065297 -0.010604 0.035 Uiso 0.5 1 calc R U P . .
H7D H 0.402999 0.012446 -0.046142 0.035 Uiso 0.5 1 calc R U P . .
H7E H 0.259467 -0.083100 0.016359 0.035 Uiso 0.5 1 calc R U P . .
H7F H 0.194590 0.054584 -0.027754 0.035 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3318(11) . ?
O1A H1A 0.8400 . ?
O2A C1A 1.2111(11) . ?
O3A C4A 1.4232(14) . ?
O3A H3A 0.8400 . ?
N1A C6 1.3398(14) . ?
N1A C2A 1.4608(14) . ?
N1A C5A 1.4642(13) . ?
C1A C2A 1.5183(14) . ?
C2A C3A 1.5369(13) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.5244(16) . ?
C3A H31A 0.9900 . ?
C3A H31B 0.9900 . ?
C4A C5A 1.5197(14) . ?
C4A H4A 1.0000 . ?
C5A H51A 0.9900 . ?
C5A H51B 0.9900 . ?
O1B C1B 1.29(2) . ?
O1B H1B 0.8400 . ?
O2B C1B 1.26(2) . ?
O3B C4B 1.40(2) . ?
O3B H3B 0.8400 . ?
N1B C6 1.22(4) . ?
N1B C2B 1.46(2) . ?
N1B C5B 1.47(2) . ?
C1B C2B 1.53(2) . ?
C2B C3B 1.53(2) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.50(2) . ?
C3B H32A 0.9900 . ?
C3B H32B 0.9900 . ?
C4B C5B 1.53(2) . ?
C4B H4B 1.0000 . ?
C5B H52A 0.9900 . ?
C5B H52B 0.9900 . ?
O4 C6 1.2456(11) . ?
C6 C7 1.4948(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 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
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 119.87(10) . . ?
C6 N1A C5A 127.50(10) . . ?
C2A N1A C5A 112.55(9) . . ?
O2A C1A O1A 124.21(9) . . ?
O2A C1A C2A 122.15(8) . . ?
O1A C1A C2A 113.48(7) . . ?
N1A C2A C1A 113.46(10) . . ?
N1A C2A C3A 103.30(8) . . ?
C1A C2A C3A 111.58(9) . . ?
N1A C2A H2A 109.4 . . ?
C1A C2A H2A 109.4 . . ?
C3A C2A H2A 109.4 . . ?
C4A C3A C2A 103.23(8) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.83(8) . . ?
O3A C4A C3A 110.77(9) . . ?
C5A C4A C3A 103.12(8) . . ?
O3A C4A H4A 111.3 . . ?
C5A C4A H4A 111.3 . . ?
C3A C4A H4A 111.3 . . ?
N1A C5A C4A 102.46(9) . . ?
N1A C5A H51A 111.3 . . ?
C4A C5A H51A 111.3 . . ?
N1A C5A H51B 111.3 . . ?
C4A C5A H51B 111.3 . . ?
H51A C5A H51B 109.2 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C6 N1B C2B 118(3) . . ?
C6 N1B C5B 126(3) . . ?
C2B N1B C5B 114(2) . . ?
O2B C1B O1B 124(2) . . ?
O2B C1B C2B 113.6(19) . . ?
O1B C1B C2B 122(2) . . ?
N1B C2B C3B 102(2) . . ?
N1B C2B C1B 111(3) . . ?
C3B C2B C1B 112(3) . . ?
N1B C2B H2B 110.6 . . ?
C3B C2B H2B 110.6 . . ?
C1B C2B H2B 110.6 . . ?
C4B C3B C2B 108.8(19) . . ?
C4B C3B H32A 109.9 . . ?
C2B C3B H32A 109.9 . . ?
C4B C3B H32B 109.9 . . ?
C2B C3B H32B 109.9 . . ?
H32A C3B H32B 108.3 . . ?
O3B C4B C3B 114(3) . . ?
O3B C4B C5B 104(2) . . ?
C3B C4B C5B 104.1(19) . . ?
O3B C4B H4B 111.5 . . ?
C3B C4B H4B 111.5 . . ?
C5B C4B H4B 111.5 . . ?
N1B C5B C4B 102(2) . . ?
N1B C5B H52A 111.3 . . ?
C4B C5B H52A 111.3 . . ?
N1B C5B H52B 111.3 . . ?
C4B C5B H52B 111.3 . . ?
H52A C5B H52B 109.2 . . ?
N1B C6 O4 123.7(19) . . ?
O4 C6 N1A 119.10(8) . . ?
N1B C6 C7 114.1(18) . . ?
O4 C6 C7 122.01(8) . . ?
N1A C6 C7 118.89(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -56.47(19) . . . . ?
C5A N1A C2A C1A 126.61(13) . . . . ?
C6 N1A C2A C3A -177.44(14) . . . . ?
C5A N1A C2A C3A 5.63(16) . . . . ?
O2A C1A C2A N1A 151.66(10) . . . . ?
O1A C1A C2A N1A -32.68(13) . . . . ?
O2A C1A C2A C3A -92.15(10) . . . . ?
O1A C1A C2A C3A 83.52(9) . . . . ?
N1A C2A C3A C4A -27.41(11) . . . . ?
C1A C2A C3A C4A -149.64(8) . . . . ?
C2A C3A C4A O3A -77.33(9) . . . . ?
C2A C3A C4A C5A 38.96(9) . . . . ?
C6 N1A C5A C4A -158.18(17) . . . . ?
C2A N1A C5A C4A 18.46(16) . . . . ?
O3A C4A C5A N1A 82.71(12) . . . . ?
C3A C4A C5A N1A -34.96(12) . . . . ?
C6 N1B C2B C3B -173(5) . . . . ?
C5B N1B C2B C3B -9(6) . . . . ?
C6 N1B C2B C1B -54(7) . . . . ?
C5B N1B C2B C1B 110(5) . . . . ?
O2B C1B C2B N1B -44(4) . . . . ?
O1B C1B C2B N1B 137(3) . . . . ?
O2B C1B C2B C3B 69(3) . . . . ?
O1B C1B C2B C3B -110(3) . . . . ?
N1B C2B C3B C4B -11(4) . . . . ?
C1B C2B C3B C4B -129(3) . . . . ?
C2B C3B C4B O3B -87(3) . . . . ?
C2B C3B C4B C5B 25(4) . . . . ?
C6 N1B C5B C4B -173(6) . . . . ?
C2B N1B C5B C4B 25(6) . . . . ?
O3B C4B C5B N1B 90(4) . . . . ?
C3B C4B C5B N1B -29(4) . . . . ?
C2B N1B C6 O4 -17(7) . . . . ?
C5B N1B C6 O4 -178(4) . . . . ?
C2B N1B C6 C7 167(4) . . . . ?
C5B N1B C6 C7 5(7) . . . . ?
C2A N1A C6 O4 -1.4(2) . . . . ?
C5A N1A C6 O4 175.07(14) . . . . ?
C2A N1A C6 C7 177.79(12) . . . . ?
C5A N1A C6 C7 -5.8(2) . . . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_IMI_100
_database_code_depnum_ccdc_archive 'CCDC 2014108'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Novartis Pharma, Basel, Switzerland
Germany
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'Invariom modelling (Acta Cryst. A61, 314--320)'
O O 0.0110 0.0060 'Invariom modelling (Acta Cryst. A61, 314--320)'
N N 0.0060 0.0030 'Invariom modelling (Acta Cryst. A61, 314--320)'
C C 0.0030 0.0020 'Invariom modelling (Acta Cryst. A61, 314--320)'
H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)'


_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '20-Mar-03 T08:16:46-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2041(10)
_cell_length_b                   11.1047(14)
_cell_length_c                   15.302(2)
_cell_measurement_reflns_used    4656
_cell_measurement_temperature    100K(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1394.0(3)
_chemical_formula_sum            'C12 H19 N3 O5 S'
_chemical_formula_weight         317.36
_chemical_absolute_configuration ad
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  
;
Dittrich et al, (2013)
Volkov et al, (2006)
;

_diffrn_ambient_temperature      100K(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  
'HUBER TYP 512 Diffractometer with APEX I CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3037
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.266
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS version 2015/1 (G. M. Sheldrick, 2015)
;
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6457
_exptl_crystal_F_000             672
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.0045
_exptl_crystal_size_min          0.0011
_iucr_instruction_details        
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 6.03 (Jul 23 2008)$             23-Feb-02!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE IMI_100 
CELL      8.2041   11.1047   15.3016    90.000    90.000    90.000
WAVE     0.71070
CELLSD    0.0010    0.0014    0.0020     0.000     0.000     0.000
LATT  A P
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
BANK VM 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDLSM
SELECT  *model 4 2 1 0 based_on F^2 test 
SELECT  cycle 10 dampk 1. cmin 0.6 cmax 1. eigcut 1.d-09 convcrit 0.0
SAVE  deriv lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F
5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
S    CHFW CHFW CSZD    2   2  -2   0   6  -4   0   0   0   0
0   0   0   0   0   0   0   0  0.1250  0.1230  0.285
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0110  0.0060  0.580
N    CHFW CHFW CSZD    2  -2   0   0  -3   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0060  0.0030  0.936
C    CHFW CHFW CSZD    2  -2   0   0  -2   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0030  0.0020  0.665
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
S(1)     DUM1      Z  S(1)     C(2)     Y   R   2  1   1   4  _mm2
O(1)     C(6)      Z  O(1)     N(1)     Y   R   2  2   2   4  _mm2
O(2)     C(7)      X  O(2)     O(3)     Y   R   2  2   3   4  _mz
O(3)     C(7)      X  O(3)     O(2)     Y   R   2  2   3   4  _mz
O(4)     C(11)     X  O(4)     H(4O)    Y   R   2  2   4   4  _mz
O(1W)    DUM2      Z  O(1W)    H(2W)    Y   R   2  2   5   4  _mm2
N(1)     DUM3      Z  N(1)     C(6)     Y   R   2  3   6   4  _3
N(2)     C(10)     X  N(2)     C(9)     Y   R   2  3   7   4  _mz
N(3)     C(10)     Z  N(3)     H(32N)   Y   R   2  3   8   4  _mm2
C(1)     C(2)      X  C(1)     N(1)     Y   R   2  4   9   4  _mz
C(2)     S(1)      X  C(2)     C(1)     Y   R   2  4  10   4  _mz
C(3)     DUM4      Z  C(3)     C(2)     Y   R   2  4  11   4  _mm2
C(4)     N(1)      X  C(4)     H(4A)    Y   R   2  4  12   4  _mz
C(5)     H(5)      Z  C(5)     C(11)    X   R   2  4  13   4  _3my
C(6)     O(1)      X  C(6)     N(1)     Y   R   2  4  14   4  _mz
C(7)     O(2)      X  C(7)     O(3)     Y   R   2  4  15   4  _mz
C(8)     S(1)      X  C(8)     C(9)     Y   R   2  4  16   4  _mz
C(9)     N(2)      X  C(9)     C(8)     Y   R   2  4  17   4  _mz
C(10)    N(2)      X  C(10)    N(3)     Y   R   2  4  18   4  _mz
C(11)    O(4)      X  C(11)    C(5)     Y   R   2  4  19   4  _mz
C(12)    C(11)     Z  C(12)    H(12B)   X   R   2  4  20   4  _3my
H(4O)    O(4)      Z  H(4O)    C(11)    Y   R   2  5  21   4  _6
H(1W)    O(1W)     Z  H(1W)    H(2W)    Y   R   2  5  22   4  _6
H(2W)    O(1W)     Z  H(2W)    H(1W)    Y   R   2  5  22   4  _6
H(2)     N(2)      Z  H(2)     C(10)    Y   R   2  5  23   4  _6
H(31N)   N(3)      Z  H(31N)   H(32N)   Y   R   2  5  24   4  _6
H(32N)   N(3)      Z  H(32N)   H(31N)   Y   R   2  5  24   4  _6
H(3A)    C(3)      Z  H(3A)    C(2)     Y   R   2  5  25   4  _6
H(3B)    C(3)      Z  H(3B)    C(2)     Y   R   2  5  25   4  _6
H(4A)    C(4)      Z  H(4A)    N(1)     Y   R   2  5  26   4  _6
H(5)     C(5)      Z  H(5)     C(11)    Y   R   2  5  27   4  _6
H(8A)    C(8)      Z  H(8A)    S(1)     Y   R   2  5  28   4  _6
H(8B)    C(8)      Z  H(8B)    S(1)     Y   R   2  5  28   4  _6
H(9A)    C(9)      Z  H(9A)    N(2)     Y   R   2  5  29   4  _6
H(9B)    C(9)      Z  H(9B)    N(2)     Y   R   2  5  29   4  _6
H(10)    C(10)     Z  H(10)    N(2)     Y   R   2  5  30   4  _6
H(11)    C(11)     Z  H(11)    O(4)     Y   R   2  5  31   4  _6
H(12A)   C(12)     Z  H(12A)   C(11)    Y   R   2  5  32   4  _6
H(12B)   C(12)     Z  H(12B)   C(11)    Y   R   2  5  32   4  _6
H(12C)   C(12)     Z  H(12C)   C(11)    Y   R   2  5  32   4  _6
DUM0       0.000000  0.000000  0.000000
DUM1       0.445321  0.573766  0.414566
DUM2       0.571581  0.383037  0.720180
DUM3       0.473482  0.801375  0.531678
DUM4       0.399260  0.760050  0.479753
END ATOM
GROUP2  S(1) O(1) O(2) O(3) O(4) N(1) N(2) N(3) C(1) C(2) C(3)
C(4) C(5) C(6) C(7) C(8) C(9) C(10) C(11) C(12) H(4O)
GROUP2  H(2) H(31N) H(32N) H(3A) H(3B) H(4A) H(5) H(8A) H(8B)
H(9A) H(9B) H(10) H(11) H(12A) H(12B) H(12C)
KEEP CHARGE GROUP2
GROUP3  O(1W) H(1W) H(2W)
KEEP CHARGE GROUP3
!------------------------------------------------------------------------------
!GROUP2   atom1 atom2 ...
KEEP     kappa  1  2  3  4  5
KEEP     charge group1
!KEEP     rigid group1
!RESET    bond C(1) H(1) 1.09 ...
! RESET BOND O(4) H(4O) 0.960720! it was 0.840000 A before.
! RESET BOND O(1W) H(1W) 0.961770! it was 1.037042 A before.
! RESET BOND O(1W) H(2W) 0.961770! it was 0.816499 A before.
! RESET BOND N(2) H(2) 1.005943! it was 0.880005 A before.
! RESET BOND N(3) H(31N) 1.015891! it was 0.880001 A before.
! RESET BOND N(3) H(32N) 1.015891! it was 0.879998 A before.
! RESET BOND C(3) H(3A) 1.093740! it was 0.990002 A before.
! RESET BOND C(3) H(3B) 1.093740! it was 0.990002 A before.
! RESET BOND C(4) H(4A) 1.101030! it was 1.000002 A before.
! RESET BOND C(5) H(5) 1.095960! it was 0.999995 A before.
! RESET BOND C(8) H(8A) 1.089328! it was 0.990001 A before.
! RESET BOND C(8) H(8B) 1.089328! it was 0.989997 A before.
! RESET BOND C(9) H(9A) 1.099320! it was 0.990000 A before.
! RESET BOND C(9) H(9B) 1.099320! it was 0.989990 A before.
! RESET BOND C(10) H(10) 1.082939! it was 0.949998 A before.
! RESET BOND C(11) H(11) 1.098228! it was 0.999997 A before.
! RESET BOND C(12) H(12A) 1.091370! it was 0.980003 A before.
! RESET BOND C(12) H(12B) 1.091370! it was 0.979997 A before.
! RESET BOND C(12) H(12C) 1.091370! it was 0.980000 A before.
! RESET BOND C(12) H(12C) 1.091370! it was 0.980000 A before.

WEIGHT   -2.0 .0 .0 .0 .0 0.3333
!SWAT g 0.00 U 0.00
SKIP      *obs -500. 1.d10  *sigobs 2. 1.d06 sinthl 0. 2.
PRINT    sinthl .0 2.  *obs -500. 15. delta 0. 10. *del% 80 100
extcn 80. 100. *abssc
!EXTCN    *iso aniso *type_1 type_2 type_3 distr_g *distr_l msc_0  msc_1
DMSDA    1.1  1.8
FOUR     fmod1 4 2 0 0  fmod2 -1 2 0 0
CON 1.0 X/5  -1.0 X/22 = 0
CON 1.0 Y/5 -1.0 Y/22 = 0
CON 1.0 Z/5 -1.0 Z/22 = 0! Atom 5 is O(4), atom 22 is H(4O)
CON 1.0 X/6  -1.0 X/23 = 0
CON 1.0 Y/6 -1.0 Y/23 = 0
CON 1.0 Z/6 -1.0 Z/23 = 0! Atom 6 is O(1W), atom 23 is H(1W)
CON 1.0 X/6  -1.0 X/24 = 0
CON 1.0 Y/6 -1.0 Y/24 = 0
CON 1.0 Z/6 -1.0 Z/24 = 0! Atom 6 is O(1W), atom 24 is H(2W)
CON 1.0 X/8  -1.0 X/25 = 0
CON 1.0 Y/8 -1.0 Y/25 = 0
CON 1.0 Z/8 -1.0 Z/25 = 0! Atom 8 is N(2), atom 25 is H(2)
CON 1.0 X/9  -1.0 X/26 = 0
CON 1.0 Y/9 -1.0 Y/26 = 0
CON 1.0 Z/9 -1.0 Z/26 = 0! Atom 9 is N(3), atom 26 is H(31N)
CON 1.0 X/9  -1.0 X/27 = 0
CON 1.0 Y/9 -1.0 Y/27 = 0
CON 1.0 Z/9 -1.0 Z/27 = 0! Atom 9 is N(3), atom 27 is H(32N)
CON 1.0 X/12  -1.0 X/28 = 0
CON 1.0 Y/12 -1.0 Y/28 = 0
CON 1.0 Z/12 -1.0 Z/28 = 0! Atom 12 is C(3), atom 28 is H(3A)
CON 1.0 X/12  -1.0 X/29 = 0
CON 1.0 Y/12 -1.0 Y/29 = 0
CON 1.0 Z/12 -1.0 Z/29 = 0! Atom 12 is C(3), atom 29 is H(3B)
CON 1.0 X/13  -1.0 X/30 = 0
CON 1.0 Y/13 -1.0 Y/30 = 0
CON 1.0 Z/13 -1.0 Z/30 = 0! Atom 13 is C(4), atom 30 is H(4A)
CON 1.0 X/14  -1.0 X/31 = 0
CON 1.0 Y/14 -1.0 Y/31 = 0
CON 1.0 Z/14 -1.0 Z/31 = 0! Atom 14 is C(5), atom 31 is H(5)
CON 1.0 X/17  -1.0 X/32 = 0
CON 1.0 Y/17 -1.0 Y/32 = 0
CON 1.0 Z/17 -1.0 Z/32 = 0! Atom 17 is C(8), atom 32 is H(8A)
CON 1.0 X/17  -1.0 X/33 = 0
CON 1.0 Y/17 -1.0 Y/33 = 0
CON 1.0 Z/17 -1.0 Z/33 = 0! Atom 17 is C(8), atom 33 is H(8B)
CON 1.0 X/18  -1.0 X/34 = 0
CON 1.0 Y/18 -1.0 Y/34 = 0
CON 1.0 Z/18 -1.0 Z/34 = 0! Atom 18 is C(9), atom 34 is H(9A)
CON 1.0 X/18  -1.0 X/35 = 0
CON 1.0 Y/18 -1.0 Y/35 = 0
CON 1.0 Z/18 -1.0 Z/35 = 0! Atom 18 is C(9), atom 35 is H(9B)
CON 1.0 X/19  -1.0 X/36 = 0
CON 1.0 Y/19 -1.0 Y/36 = 0
CON 1.0 Z/19 -1.0 Z/36 = 0! Atom 19 is C(10), atom 36 is H(10)
CON 1.0 X/20  -1.0 X/37 = 0
CON 1.0 Y/20 -1.0 Y/37 = 0
CON 1.0 Z/20 -1.0 Z/37 = 0! Atom 20 is C(11), atom 37 is H(11)
CON 1.0 X/21  -1.0 X/38 = 0
CON 1.0 Y/21 -1.0 Y/38 = 0
CON 1.0 Z/21 -1.0 Z/38 = 0! Atom 21 is C(12), atom 38 is H(12A)
CON 1.0 X/21  -1.0 X/39 = 0
CON 1.0 Y/21 -1.0 Y/39 = 0
CON 1.0 Z/21 -1.0 Z/39 = 0! Atom 21 is C(12), atom 39 is H(12B)
CON 1.0 X/21  -1.0 X/40 = 0
CON 1.0 Y/21 -1.0 Y/40 = 0
CON 1.0 Z/21 -1.0 Z/40 = 0! Atom 21 is C(12), atom 40 is H(12C)


!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
S(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1W)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(5)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(6)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(7)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(8)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(11)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(12)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4O)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(31N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(32N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(5)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(11)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12A)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12B)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12C)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
EXTCN   0000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDFFT
SELECT   *fobs *fmod1 fmod2  snlmin 0. snlmax 2.  sig 3. phase 0.
SELECT   gridsize 0.2 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDFOUR
SELECT   *fobs *fmod1 fmod2 print snlmin 0. snlmax 2.
GRID     *3-points perp cryst
ATOM     label ato(1) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(2) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(3) symm 1 trans 0 0 0 *mark on plot
LIMITS   xmin -2.0 xmax 2.0 nx 50
LIMITS   ymin -2.0 ymax 2.0 ny 50
LIMITS   zmin  0.0 zmax 0.0 nz  1
END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPROP
!
!-----General section-----
!
SIZE     napl 8
MODEL    iam *multipole
! *au will print results in a.u. but input is always given in Ang
SELECT   numdx  esd  au  verbose 1
PROPERTY *rho gradrho d2rho nucpot core valence defden esp ef efg
!
! Define the cluster of atoms to be included:
!CRYSTAL alim [amin] [amax] blim [bmin] [bmax] clim [cmin] [cmax]
!APPLY    symm 1 translations 0 0 0 ato(1) ato(2) ...
!GROUP    ato(1) ato(2) ... (atom label)
!OMIT     1 2 ... 4 -8 (number in atom list)
!
! Parameters for topological analysis:
SELECT   cpcut 1.0d-6 lmax 4  nstep 20  rcut 4.0 
SELECT   scale 0.05  dx 0.001  ds 0.005 
SELECT   rEcrit 0.00001  rNcrit 0.00001
!
! Parameters for the integration routine:
ODESOLVE *rk bs eps 1.D-06 stepi 0.01
QUADINT  iqt 2  Nrad 50  Nang 194  Becke  *Stock
!
! Method for calculation of ESP/EF/EFG
EPFG  EP aMM mMM *EPMM  rCrit1 6.0 rCrit2 15.
! Origin of the coordinate system for molecular moments
ORIGIN  *mass charge geom ucell
!
! Export atomic moments to Orient/MIN16
!EXPORT  *orient *min16 lmax [4] nmol [k] natmol [i=1..k]
!
!------End of General section-----
!
! Atomic/Molecular moments from pseudoatoms :
MULTMOM
!
! Calculate d-orbital populations for transition metals
!D-POP use *Pv *P00
!
! Atomic/Molecular from STOCKHOLDER partitioning:
!STOCKMOM atoms all *unique select ato(1) ato(2) ...
!
! Evaluation of intermolecular interaction energy and lattice energy:
!
!ATATPOT  *EXREP spack  wilcox lj *saptP  saptA
!ATATPOT  *DISPR spack  wilcox lj *saptP  saptA
!ATATPOT   INDUC                   saptP  saptA
!HBONDS   atoH(1) ato(1) rHBOND(1) atoH(2) ato(2) rHBOND(2) ...
!HPOLAR   atoH(1) atoH(2) ....
!
!INTEREN  frag 1  nat1 -nat2 *neutral
!INTEREN  frag 2  nat3 -nat4 *neutral
!INTEREN  EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!LATEN    frag1 1 -10  *neutral
!LATEN    radii  0. 100. 
!LATEN    EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
NUCPROP (*)all (*)selected [n1] [n2] [-n3] ...
!
! Atomic charges fitting electrostatic potential:
!QFIT     grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN ato(1) ato(2) ...
!
! Function plots:
!POINT    x y z
!LINE     ato(1) ato(2)  npts 50
!LINE     points x1 y1 z1 x2 y2 z2 npts 50
!VECPLOT  *labels *zcut 1.2 omitrad 0.2 *vcut 0.8  vscale 1. xytol 0.4
!MAP      atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP      bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CUBE     centre x y z   npts 30  stepsize 0.1
!CUBE     ato(1) ato(2)  npts 20  stepsize 0.1
!CUBE     hirshf xd_iam_mol.grd xd_iam_xtal.grd
!
! Gradient field plots (only for rho and esp functions):
!TRAJPLT  origin atom ato(1)
!TRAJPLT  xaxis  atom ato(2) Xdim1 -3.0 Xdim2 3.0
!TRAJPLT  yaxis  point x y z Ydim1 -3.0 Ydim2 3.0
!TRAJPLT  mark *atoms *labels *bonds *cps *basins *hbonds
!TRAJPLT  params Circle 0.1 ATrad 0.05 CPrad 0.08 CPgrid 0.3 CPlim 1.0d-4
!TRAJPLT  *plot *plane npath 36 *zcut 0.3 *xytol 0.5 *all select ato(1)
!
! Local Source Function (only for rho and esp functions):
!SOURCE   refpoint x y z
!SOURCE   point x y z 
!SOURCE   line  ato(1) ato(2)  npts 50
!SOURCE   map atoms ato(1) ato(2) ato(3) npts 100 stepsize 0.1
!SOURCE   cube ato(1) ato(2) ato(3) npts 20 stepsize 0.1
!
! Topological analysis:
!CPSEARCH bond ato(1) ato(2)
!CPSEARCH bond rmin  1.2 rmax  1.6
!CPSEARCH ring ato(1) ato(2) ...
!CPSEARCH shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH bubble ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH point x y z
!CPSEARCH line vec1 x1 y1 z1  vec2 x2 y2 z2  npts 15
!CPSEARCH start file.cps
!BPATH    ato(1) ato(2) algrithm 2
!MOLGR    *auto level 1 rmin 0.8 rmax 3.5  algrithm 2  profile
!
! Atomic basin integration:
!TOPINT step 0.01 accur 0.001 rmax 8.0 nmax 20
!TOPINT spheres ato(1) r1 ato(2) r2 .....
!TOPINT atoms all *unique select ato(1) ato(2) ...
!
! DFT Energy calculation:
!DFTENERG *run  rCrit 1.D-04
!
END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDGEOM
SELECT   rmin 0.8 rmax 1.8  tor *ato *bon *ang loc non *export
END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDVIB
SELECT   temp 100. scale 1. *nlinear linear
MODES    *all frqmin 0. frqmax 1500.
!MODES    include 1 2 3 ...
!MODES    exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE TOPXD
SIZE napl 2000
COMT just a comment for this run
DEBG symeqv deriv check
TRSH eigenvec 1.0d-10 nr 1.D-08
CGEN alim -0.5 1.5 blim -0.5 1.5  clim -0.5 1.5
MPAR  rcut 4.0d0  dstep 5.d-3  au iam esp
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0
Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi
32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav
rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPDF
SELECT   atom atom(1) scale 1.0 orth
CUMORD   second  third  fourth
GRID     3-points *cryst
!ATOM     label atom(2) symm 1 trans 0 0 0
!ATOM     xyz  0. 0. 0.
LIMITS   xmin -0.8  xmax 0.8  nx 51
LIMITS   ymin -0.8  ymax 0.8  ny 51
LIMITS   zmin -0.8  zmax 0.8  nz 51
END  XDPDF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDHKL
SELECT   *merge  zero  remove  crypher
SELECT   export  stlmin 0.0 stlmax 1.1 nbatch -1
INPUT    xd.hkl
END  XDHKL
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDSFR
SELECT  *resol  hklim  hklist  print 100  Uiso 0.0
SELECT  title <title string>
UCELL   30.0 30.0 30.0 90.0 90.0 90.0
WFNFL   file <wfn filename>
INT3D   iqt  1  Nr 70  Nang 590
RESOL   stlmin  0  stlmax 1.1
HKLIM   hmin -10  hmax 10  kmin -10  kmax 10  lmin -10  lmax 10
HKLIST  file <hkl listfile>  maxref -1
EXPORT  *xd  *shelx  crystal  nbatch -1
END  XDSFR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 6.03 (Jul 23 2008)$          16-Mar-03!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   IMI_100  MODEL   4  2  1  0
LIMITS nat    40 ntx  31 lmx  4 nzz  32 nto  0 nsc  20 ntb   5 nov    247
USAGE     40   2  4  32   0   1   0  57   5   4   247   1  10  5
0.036317  0.046813  0.036317  0.046813  0.022949  0.045574
1.580726 0.582E+04
 -2.000000  0.000000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.4453210000   0.5737660000   0.4145660000
   0.5715810000   0.3830370000   0.7201800000
   0.4734820000   0.8013750000   0.5316780000
   0.3992600000   0.7600500000   0.4797530000
S(1)      3 2   42   1  11 2  1  1 4  1   0  0.471105  0.505675
0.454883 1.0000
  0.019087  0.008007  0.013040  0.000848 -0.000198  0.000612
6.1380  0.0000  0.0000  0.0000 -0.0900 -0.0335  0.0000  0.0000
0.1893  0.0000
-0.0686  0.0000  0.0000 -0.1770  0.0000  0.0000  0.0000 -0.0369
0.0000  0.0000
 -0.0524  0.0000  0.0000  0.0000  0.0124  0.0000
O(1)      3 2   15   2   7 2  2  2 4  1   0  0.580038  0.904661
0.651690 1.0000
  0.029129  0.014449  0.013797 -0.006653 -0.006295  0.002457
6.1166  0.0000  0.0000  0.0000 -0.0675  0.0293  0.0000  0.0000
-0.1531  0.0000
0.0283  0.0000  0.0000  0.0172  0.0000  0.0000  0.0000 -0.0118
0.0000  0.0000
  0.0113  0.0000  0.0000  0.0000 -0.0026  0.0000
O(2)      1 2   16   3   4 2  2  3 4  1   0  0.350076  0.678318
0.716211 1.0000
  0.027232  0.013728  0.012270 -0.001862  0.001526  0.000591
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(3)      1 2   16   4   3 2  2  3 4  1   0  0.422986  0.513742
0.639612 1.0000
  0.027526  0.008418  0.016518  0.000842 -0.000766  0.002411
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(4)      1 2   20   5  22 2  2  4 4  1   0  0.432824  1.134536
0.406441 1.0000
  0.019381  0.013604  0.020470 -0.002028 -0.001944  0.006806
6.0788  0.0000 -0.0536 -0.0866  0.0000  0.1041  0.0000  0.0000
-0.0280  0.0420
0.0000 -0.0147 -0.0263  0.0000  0.0000  0.0650 -0.0215  0.0106
0.0000  0.0000
  0.0042  0.0027  0.0000  0.0000  0.0149  0.0153
O(1W)     3 2   43   6  24 2  2  5 4  1   0  0.687615  0.404031
0.707295 1.0000
  0.019664  0.012691  0.019914 -0.002336  0.001366 -0.000877
5.6712  0.0000  0.0000  0.0000 -0.1631 -0.0141  0.0000  0.0000
0.1315  0.0000
-0.0386  0.0000  0.0000 -0.0611  0.0000  0.0000  0.0000 -0.0182
0.0000  0.0000
 -0.0269  0.0000  0.0000  0.0000  0.0045  0.0000
N(1)      3 2   44   7  15 2  3  6 4  1   0  0.371467  0.822748
0.562809 1.0000
  0.016068  0.009109  0.011938  0.000644  0.000390  0.000318
5.1519  0.0000  0.0000  0.0000 -0.0943  0.1166  0.0000  0.0000
0.0000  0.0000
-0.0742  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1282 -0.0124
0.0000  0.0000
  0.0000  0.0000  0.0000 -0.0427  0.0000  0.0000
N(2)      1 2   19   8  18 2  3  7 4  1   0  0.688667  0.387495
0.288803 1.0000
  0.016268  0.010703  0.020046  0.001953 -0.000327 -0.001490
4.9222  0.0000  0.0141  0.0079  0.0000  0.0079  0.0000  0.0000
0.0082 -0.0006
0.0000  0.0269 -0.0038  0.0000  0.0000  0.1569  0.0268  0.0102
0.0000  0.0000
  0.0096 -0.0041  0.0000  0.0000  0.0085  0.0003
N(3)      3 2   19   9  27 2  3  8 4  1   0  0.730054  0.185051
0.322829 1.0000
  0.021880  0.012092  0.020820  0.003715  0.000060 -0.000498
4.7634  0.0000  0.0000  0.0000  0.0231 -0.0055  0.0000  0.0000
0.0191  0.0000
0.1217  0.0000  0.0000  0.1198  0.0000  0.0000  0.0000 -0.0124
0.0000  0.0000
 -0.0095  0.0000  0.0000  0.0000  0.0140  0.0000
C(1)      1 2   11  10   7 2  4  9 4  1   0  0.394531  0.694375
0.564307 1.0000
  0.018640  0.008396  0.009555  0.000153 -0.000154 -0.000444
4.0926  0.0000  0.0715 -0.0210  0.0000 -0.1738  0.0000  0.0000
0.0722  0.0226
0.0000  0.0607 -0.0071  0.0000  0.0000  0.2513  0.0058  0.0057
0.0000  0.0000
  0.0226 -0.0073  0.0000  0.0000 -0.0311  0.0096
C(2)      1 2    1  11  10 2  4 10 4  1   0  0.428268  0.653703
0.482523 1.0000
  0.016566  0.006233  0.010662  0.001983  0.000768  0.000861
4.1676  0.0000 -0.0430  0.0469  0.0000 -0.1600  0.0000  0.0000
-0.0561 -0.0600
0.0000 -0.0235  0.0489  0.0000  0.0000  0.2154  0.0635  0.0074
0.0000  0.0000
 -0.0008 -0.0202  0.0000  0.0000  0.0122 -0.0092
C(3)      3 2   45  12  11 2  4 11 4  1   0  0.431425  0.756190
0.416395 1.0000
  0.019716  0.009243  0.011241  0.001133  0.001027  0.001225
3.9428  0.0000  0.0000  0.0000  0.0068 -0.0023  0.0000  0.0000
0.0044  0.0000
-0.0061  0.0000  0.0000 -0.2812  0.0000  0.0000  0.0000 -0.0696
0.0000  0.0000
  0.0156  0.0000  0.0000  0.0000  0.0480  0.0000
C(4)      1 2    7  13  30 2  4 12 4  1   0  0.372995  0.865552
0.470106 1.0000
  0.014800  0.007765  0.012881 -0.002641  0.000062  0.000618
4.0339  0.0000 -0.0294 -0.0011  0.0000  0.0272  0.0000  0.0000
-0.0322  0.0024
0.0000 -0.1400 -0.1912  0.0000  0.0000  0.1836 -0.0328  0.0336
0.0000  0.0000
 -0.0317  0.0750  0.0000  0.0000  0.0276  0.0319
C(5)      3 1   31  14  20 2  4 13 4  1   0  0.498109  0.964581
0.497178 1.0000
  0.016156  0.010182  0.012564  0.001361 -0.001721 -0.001335
3.9790  0.0000  0.0000  0.0000 -0.0110 -0.0010  0.0000  0.0000
0.0000  0.0000
0.2161  0.0000  0.0000  0.0000  0.0000  0.1846  0.0000  0.0553
0.0000  0.0000
  0.0000  0.0000 -0.0656  0.0000  0.0000  0.0000
C(6)      1 2    2  15   7 2  4 14 4  1   0  0.498617  0.900396
0.586328 1.0000
  0.016728  0.007777  0.012376 -0.000871 -0.000676 -0.000202
3.9572  0.0000  0.0708 -0.0273  0.0000 -0.2359  0.0000  0.0000
0.1061  0.0245
0.0000  0.0171 -0.0042  0.0000  0.0000  0.2706 -0.0080  0.0112
0.0000  0.0000
  0.0019 -0.0030  0.0000  0.0000 -0.0623  0.0101
C(7)      1 2    3  16   4 2  4 15 4  1   0  0.388173  0.625056
0.647501 1.0000
  0.018739  0.017849  0.009097 -0.001825 -0.000211  0.003263
4.0887  0.0000  0.0140  0.0286  0.0000 -0.2296  0.0000  0.0000
0.0596 -0.0714
0.0000  0.0037  0.0096  0.0000  0.0000  0.2736  0.0670  0.0084
0.0000  0.0000
  0.0143 -0.0161  0.0000  0.0000 -0.0085 -0.0453
C(8)      1 2    1  17  18 2  4 16 4  1   0  0.454968  0.510439
0.336410 1.0000
  0.022465  0.008419  0.015621  0.006068  0.000230  0.000120
4.0653  0.0000 -0.0142 -0.0027  0.0000  0.0324  0.0000  0.0000
-0.0477 -0.0029
0.0000 -0.1233 -0.1944  0.0000  0.0000  0.1553 -0.0478  0.0060
0.0000  0.0000
 -0.0283  0.0749  0.0000  0.0000  0.0254  0.0133
C(9)      1 2    8  18  17 2  4 17 4  1   0  0.511170  0.390939
0.299088 1.0000
  0.017423  0.016666  0.021300  0.001681  0.001598 -0.006527
3.8671  0.0000 -0.0199  0.0110  0.0000  0.0163  0.0000  0.0000
-0.0337 -0.0059
0.0000 -0.1339 -0.1720  0.0000  0.0000  0.1776 -0.0445  0.0086
0.0000  0.0000
 -0.0279  0.0714  0.0000  0.0000  0.0321  0.0230
C(10)     1 2    8  19   9 2  4 18 4  1   0  0.781006  0.291260
0.295939 1.0000
  0.018980  0.014301  0.015238  0.003176  0.000976 -0.000828
3.9256  0.0000  0.0053 -0.0089  0.0000 -0.2391  0.0000  0.0000
0.0027 -0.0077
0.0000  0.0168  0.0158  0.0000  0.0000  0.2880  0.0315  0.0121
0.0000  0.0000
  0.0149 -0.0275  0.0000  0.0000 -0.0062 -0.0002
C(11)     1 2    5  20  14 2  4 19 4  1   0  0.442574  1.095644
0.494942 1.0000
  0.018081  0.005009  0.017288  0.000265  0.002135 -0.001079
3.9491  0.0000 -0.0526  0.0037  0.0000  0.0464  0.0000  0.0000
-0.0694 -0.0014
0.0000 -0.1425 -0.1951  0.0000  0.0000  0.1916 -0.0303  0.0292
0.0000  0.0000
 -0.0480  0.0772  0.0000  0.0000  0.0415  0.0271
C(12)     3 1   20  21  39 2  4 20 4  1   0  0.563376  1.175807
0.542663 1.0000
  0.022748  0.007808  0.021449 -0.001894 -0.000696  0.001102
3.8158  0.0000  0.0000  0.0000  0.0101 -0.0042  0.0000  0.0000
0.0000  0.0000
0.2167  0.0000  0.0000  0.0000  0.0000  0.1682  0.0000  0.0262
0.0000  0.0000
  0.0000  0.0000 -0.0748  0.0000  0.0000  0.0000
H(4O)     3 2    5  22  20 2  5 21 4  1   0  0.330476  1.109887
0.381726 1.0000
  0.011869  0.017625  0.008122 -0.006261 -0.003416  0.003092
0.9359  0.0000  0.0000  0.0000  0.2069  0.0951  0.0000  0.0000
0.0000  0.0000
0.0171  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0278
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W)     3 2    6  23  24 2  5 22 4  1   0  0.583213  0.438032
0.692857 1.0000
  0.007693  0.021599  0.027665  0.001626 -0.001030  0.004194
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2W)     3 2    6  24  23 2  5 22 4  1   0  0.668517  0.333668
0.742484 1.0000
  0.015928  0.018539  0.028015 -0.003813  0.003961  0.011999
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2)      3 2    8  25  19 2  5 23 4  1   0  0.745128  0.465795
0.275515 1.0000
  0.033166  0.015264  0.038637 -0.003253  0.008470  0.002747
0.9331  0.0000  0.0000  0.0000  0.1898  0.0846  0.0000  0.0000
0.0000  0.0000
0.0269  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0118
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(31N)    3 2    9  26  27 2  5 24 4  1   0  0.611695  0.173468
0.340436 1.0000
  0.009379  0.018385  0.026832  0.002801  0.003309  0.001019
0.8268  0.0000  0.0000  0.0000  0.2050  0.1073  0.0000  0.0000
0.0000  0.0000
0.0459  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0219
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(32N)    3 2    9  27  26 2  5 24 4  1   0  0.809169  0.114830
0.326211 1.0000
  0.007877  0.013524  0.026174  0.001551  0.001142  0.002061
0.8268  0.0000  0.0000  0.0000  0.2050  0.1073  0.0000  0.0000
0.0000  0.0000
0.0459  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0219
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3A)     3 2   12  28  11 2  5 25 4  1   0  0.348878  0.738072
0.361829 1.0000
  0.030553  0.019151  0.012985  0.002607 -0.007387 -0.003632
0.9930  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3B)     3 2   12  29  11 2  5 25 4  1   0  0.554526  0.770322
0.390943 1.0000
  0.022569  0.020816  0.020310 -0.001433  0.008460  0.000831
0.9930  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4A)     3 2   13  30   7 2  5 26 4  1   0  0.255326  0.902007
0.447805 1.0000
  0.017727  0.017260  0.018793  0.002739 -0.005393 -0.001325
0.9864  0.0000  0.0000  0.0000  0.1346  0.0628  0.0000  0.0000
0.0000  0.0000
0.0189  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0043
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(5)      3 2   14  31  20 2  5 27 4  1   0  0.614735  0.953085
0.463261 1.0000
  0.016269  0.020753  0.020643  0.002519  0.005759  0.000762
1.0248  0.0000  0.0000  0.0000  0.1501  0.0739  0.0000  0.0000
0.0000  0.0000
0.0224  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0010
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8A)     3 2   17  32   1 2  5 28 4  1   0  0.329471  0.528306
0.317110 1.0000
  0.022418  0.024620  0.022732  0.012260 -0.005549 -0.004443
0.9323  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8B)     3 2   17  33   1 2  5 28 4  1   0  0.531512  0.582505
0.310944 1.0000
  0.033533  0.015792  0.019557  0.000148  0.005734  0.001453
0.9323  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9A)     3 2   18  34   8 2  5 29 4  1   0  0.472203  0.318039
0.342974 1.0000
  0.022913  0.015894  0.079853  0.002667  0.014363  0.007948
1.0264  0.0000  0.0000  0.0000  0.1508  0.0758  0.0000  0.0000
0.0000  0.0000
0.0308  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0119
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9B)     3 2   18  35   8 2  5 29 4  1   0  0.453212  0.376389
0.235179 1.0000
  0.041840  0.051050  0.048049  0.030702 -0.027649 -0.037964
1.0264  0.0000  0.0000  0.0000  0.1508  0.0758  0.0000  0.0000
0.0000  0.0000
0.0308  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0119
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10)     3 2   19  36   8 2  5 30 4  1   0  0.908091  0.299698
0.277813 1.0000
  0.011909  0.029188  0.036071  0.000172  0.007225  0.000770
0.8455  0.0000  0.0000  0.0000  0.1625  0.0745  0.0000  0.0000
0.0000  0.0000
0.0222  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0013
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(11)     3 2   20  37   5 2  5 31 4  1   0  0.322071  1.103337
0.525695 1.0000
  0.012377  0.019908  0.014852  0.000377  0.002957  0.000743
1.0090  0.0000  0.0000  0.0000  0.1399  0.0689  0.0000  0.0000
0.0000  0.0000
0.0201  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0006
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12A)    3 2   21  38  20 2  5 32 4  1   0  0.680230  1.174464
0.508592 1.0000
  0.015461  0.030166  0.023165 -0.006716  0.000051  0.000885
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12B)    3 2   21  39  20 2  5 32 4  1   0  0.579944  1.143522
0.609441 1.0000
  0.028484  0.025798  0.011974 -0.004336 -0.006929  0.002489
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12C)    3 2   21  40  20 2  5 32 4  1   0  0.516217  1.267685
0.544027 1.0000
  0.030773  0.012150  0.029804 -0.000018 -0.007283 -0.002259
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  0.999282  0.926391  0.926391  0.926391  0.926391  0.926391
  2  1.003017  1.109004  1.109004  1.109004  1.109004  1.109004
  2  0.989501  1.078251  1.078251  1.078251  1.078251  1.078251
  2  1.001632  1.113461  1.113461  1.113461  1.113461  1.113461
  2  1.023969  0.927043  0.927043  0.927043  0.927043  0.927043
  3  0.998012  1.047519  1.047519  1.047519  1.047519  1.047519
  3  1.010638  1.018729  1.018729  1.018729  1.018729  1.018729
  3  1.016635  0.987560  0.987560  0.987560  0.987560  0.987560
  4  1.008547  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.001039  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.012370  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.004739  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.010663  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020050  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000202  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000930  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.009768  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020885  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.008269  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.018393  1.000000  1.000000  1.000000  1.000000  1.000000
  5  1.119673  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.043006  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.137822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.160632  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.127115  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.133107  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.112970  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.148822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113134  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.176949  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113812  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.114404  1.200000  1.200000  1.200000  1.200000  1.200000
0.0000E+00 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
0.0000E+00
 0.0000E+00
 0.671928E+00

;

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.07
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.036
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_abs_structure_details 
;
Flack x determined using 953 quotients 
[(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta 
Cryst. B69 (2013) 249-259). 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.581
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.046
_refine_ls_weighting_details     
;
calc w2 = 1/[s²(Fo²)] 
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
'Aspherical scattering factors were used in refinement'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                2520
_reflns_number_total             3037
_reflns_threshold_expression     'I > 2σ(I)'
_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 -X,1/2+Y,1/2-Z
4 1/2+X,1/2-Y,-Z

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_symmetry_multiplicity
S(1) S 0.47110(6) 0.50567(5) 0.45488(3) 0.013 Uani 1 4
O(1) O 0.58004(18) 0.90466(13) 0.65169(8) 0.019 Uani 1 4
O(2) O 0.35008(18) 0.67832(13) 0.71621(9) 0.018 Uani 1 4
O(3) O 0.42299(17) 0.51374(14) 0.63961(8) 0.017 Uani 1 4
O(4) O 0.43282(17) 1.13454(13) 0.40644(8) 0.018 Uani 1 4
O(1W) O 0.68762(16) 0.40403(13) 0.70730(8) 0.017 Uani 1 4
N(1) N 0.3715(2) 0.82275(16) 0.56281(10) 0.012 Uani 1 4
N(2) N 0.6887(2) 0.38749(16) 0.28880(11) 0.016 Uani 1 4
N(3) N 0.7301(2) 0.18505(18) 0.32283(11) 0.018 Uani 1 4
C(1) C 0.3945(3) 0.69437(19) 0.56431(12) 0.012 Uani 1 4
C(2) C 0.4283(2) 0.65370(19) 0.48252(12) 0.011 Uani 1 4
C(3) C 0.4314(3) 0.75619(18) 0.41640(12) 0.013 Uani 1 4
C(4) C 0.3730(2) 0.86555(18) 0.47011(12) 0.012 Uani 1 4
C(5) C 0.4981(3) 0.96458(18) 0.49718(12) 0.013 Uani 1 4
C(6) C 0.4986(3) 0.90040(19) 0.58633(13) 0.012 Uani 1 4
C(7) C 0.3882(3) 0.6251(2) 0.64750(13) 0.015 Uani 1 4
C(8) C 0.4550(3) 0.5104(2) 0.33641(11) 0.016 Uani 1 4
C(9) C 0.5112(2) 0.39094(19) 0.29909(13) 0.018 Uani 1 4
C(10) C 0.7810(3) 0.2913(2) 0.29594(13) 0.016 Uani 1 4
C(11) C 0.4426(3) 1.09564(19) 0.49494(12) 0.013 Uani 1 4
C(12) C 0.5634(3) 1.17581(18) 0.54266(14) 0.017 Uani 1 4
H(4O) H 0.3305 1.1099 0.3817 0.013 Uani 1 4
H(1W) H 0.5832 0.4380 0.6929 0.019 Uani 1 4
H(2W) H 0.6685 0.3337 0.7425 0.021 Uani 1 4
H(2) H 0.7451 0.4658 0.2755 0.029 Uani 1 4
H(31N) H 0.6117 0.1735 0.3404 0.018 Uani 1 4
H(32N) H 0.8092 0.1148 0.3262 0.016 Uani 1 4
H(3A) H 0.3489 0.7381 0.3618 0.021 Uani 1 4
H(3B) H 0.5545 0.7703 0.3909 0.021 Uani 1 4
H(4A) H 0.2553 0.9020 0.4478 0.018 Uani 1 4
H(5) H 0.6147 0.9531 0.4633 0.019 Uani 1 4
H(8A) H 0.3295 0.5283 0.3171 0.023 Uani 1 4
H(8B) H 0.5315 0.5825 0.3109 0.023 Uani 1 4
H(9A) H 0.4722 0.3180 0.3430 0.04 Uani 1 4
H(9B) H 0.4532 0.3764 0.2352 0.047 Uani 1 4
H(10) H 0.9081 0.2997 0.2778 0.026 Uani 1 4
H(11) H 0.3221 1.1033 0.5257 0.016 Uani 1 4
H(12A) H 0.6802 1.1745 0.5086 0.023 Uani 1 4
H(12B) H 0.5799 1.1435 0.6094 0.022 Uani 1 4
H(12C) H 0.5162 1.2677 0.5440 0.024 Uani 1 4


loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) DUM1 Z S(1) C(2) Y
O(1) C(6) Z O(1) N(1) Y
O(2) C(7) X O(2) O(3) Y
O(3) C(7) X O(3) O(2) Y
O(4) C(11) X O(4) H(4O) Y
O(1W) DUM2 Z O(1W) H(2W) Y
N(1) DUM3 Z N(1) C(6) Y
N(2) C(10) X N(2) C(9) Y
N(3) C(10) Z N(3) H(32N) Y
C(1) C(2) X C(1) N(1) Y
C(2) S(1) X C(2) C(1) Y
C(3) DUM4 Z C(3) C(2) Y
C(4) N(1) X C(4) H(4A) Y
C(5) H(5) Z C(5) C(11) X
C(6) O(1) X C(6) N(1) Y
C(7) O(2) X C(7) O(3) Y
C(8) S(1) X C(8) C(9) Y
C(9) N(2) X C(9) C(8) Y
C(10) N(2) X C(10) N(3) Y
C(11) O(4) X C(11) C(5) Y
C(12) C(11) Z C(12) H(12B) X
H(4O) O(4) Z H(4O) C(11) Y
H(1W) O(1W) Z H(1W) H(2W) Y
H(2W) O(1W) Z H(2W) H(1W) Y
H(2) N(2) Z H(2) C(10) Y
H(31N) N(3) Z H(31N) H(32N) Y
H(32N) N(3) Z H(32N) H(31N) Y
H(3A) C(3) Z H(3A) C(2) Y
H(3B) C(3) Z H(3B) C(2) Y
H(4A) C(4) Z H(4A) N(1) Y
H(5) C(5) Z H(5) C(11) Y
H(8A) C(8) Z H(8A) S(1) Y
H(8B) C(8) Z H(8B) S(1) Y
H(9A) C(9) Z H(9A) N(2) Y
H(9B) C(9) Z H(9B) N(2) Y
H(10) C(10) Z H(10) N(2) Y
H(11) C(11) Z H(11) O(4) Y
H(12A) C(12) Z H(12A) C(11) Y
H(12B) C(12) Z H(12B) C(11) Y
H(12C) C(12) Z H(12C) C(11) Y

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(2) 1.733(2) 1_555 1_555 yes
O(1) C(6) 1.204(2) 1_555 1_555 yes
O(2) C(7) 1.246(2) 1_555 1_555 yes
O(3) C(7) 1.274(3) 1_555 1_555 yes
O(4) C(11) 1.424(2) 1_555 1_555 yes
O(4) H(4O) 0.9607 1_555 1_555 yes
O(1W) H(1W) 0.9618 1_555 1_555 yes
O(1W) H(2W) 0.9618 1_555 1_555 yes
N(1) C(1) 1.438(3) 1_555 1_555 yes
N(1) C(6) 1.400(3) 1_555 1_555 yes
N(2) C(10) 1.314(3) 1_555 1_555 yes
N(2) H(2) 1.0059 1_555 1_555 yes
N(3) C(10) 1.317(3) 1_555 1_555 yes
C(1) C(2) 1.359(3) 1_555 1_555 yes
C(1) C(7) 1.489(3) 1_555 1_555 yes
C(2) C(3) 1.523(3) 1_555 1_555 yes
C(5) C(6) 1.539(3) 1_555 1_555 yes
C(5) C(11) 1.525(3) 1_555 1_555 yes
C(8) C(9) 1.516(3) 1_555 1_555 yes
C(8) H(8A) 1.0893 1_555 1_555 yes
C(8) H(8B) 1.0893 1_555 1_555 yes
C(10) H(10) 1.0829 1_555 1_555 yes
C(11) C(12) 1.519(3) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) N(1) C(6) 120.54(17) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 109.97(17) 1_555 1_555 1_555 yes
N(1) C(1) C(7) 121.44(18) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 128.5(2) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 125.53(17) 1_555 1_555 1_555 yes
S(1) C(2) C(3) 122.89(14) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 111.53(18) 1_555 1_555 1_555 yes
C(6) C(5) C(11) 117.55(16) 1_555 1_555 1_555 yes
O(1) C(6) N(1) 130.6(2) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 136.0(2) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 93.17(16) 1_555 1_555 1_555 yes
O(2) C(7) O(3) 126.62(19) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 119.0(2) 1_555 1_555 1_555 yes
O(3) C(7) C(1) 114.38(18) 1_555 1_555 1_555 yes
N(2) C(10) N(3) 124.8(2) 1_555 1_555 1_555 yes
O(4) C(11) C(5) 109.12(16) 1_555 1_555 1_555 yes
O(4) C(11) C(12) 108.43(17) 1_555 1_555 1_555 yes
C(5) C(11) C(12) 110.70(18) 1_555 1_555 1_555 yes


_chemical_name_systematic        'Imipenem monohydrate'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_imi100K_CuKa
_database_code_depnum_ccdc_archive 'CCDC 2014109'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Novartis Pharma, Basel, Switzerland
Germany
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.3360 0.5650 'Invariom modelling (Acta Cryst. A61, 314--320)'
O O 0.0492 0.0322 'Invariom modelling (Acta Cryst. A61, 314--320)'
N N 0.0311 0.0180 'Invariom modelling (Acta Cryst. A61, 314--320)'
C C 0.0181 0.0091 'Invariom modelling (Acta Cryst. A61, 314--320)'
H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)'

loop_
_space_group_symop_operation_xyz
+X,+Y,+Z
1/2-X,-Y,1/2+Z
-X,1/2+Y,1/2-Z
1/2+X,1/2-Y,-Z

_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '01-Sep-09 T21:48:41-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2038(4)
_cell_length_b                   11.0818(6)
_cell_length_c                   15.3787(3)
_cell_measurement_reflns_used    7826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.2723
_cell_measurement_theta_min      4.9185
_cell_volume                     1398.1(1)
_chemical_formula_moiety         'C12 H17 N3 O4 S, H2 O'
_chemical_formula_sum            'C12 H19 N3 O5 S'
_chemical_formula_weight         317.36
_chemical_absolute_configuration ad
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  
;
Dittrich et al, (2013)
Volkov et al, (2006)
;

_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  
'Bruker Diffractometer with SMART 6000 CCD detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15921
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.134
_diffrn_reflns_theta_min         4.899
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS version 2011 (G. M. Sheldrick, 2011)
;
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_coefficient_mu    2.32
_exptl_crystal_F_000             672
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.001
_iucr_instruction_details        
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 4.09 (May 12 2003)$              2-Feb-12!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE IMI     
CELL    8.2046   11.0832   15.3798   90.0000   90.0000   90.0000
WAVE    1.5418
LATT  A P
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
BANK CR 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDLSM
SELECT  *model 4 2 1 0 based_on F test 
SELECT  cycle 10 dampk 1. cmin 0.6 cmax 1. eigcut 1.d-09
SAVE  deriv lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F
5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
S    CHFW CHFW CSZD    2   2  -2   0   6  -4   0   0   0   0
0   0   0   0   0   0   0   0  0.3360  0.5650  0.285
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0492  0.0322  0.580
N    CHFW CHFW CSZD    2  -2   0   0  -3   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0311  0.0180  0.936
C    CHFW CHFW CSZD    2  -2   0   0  -2   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0181  0.0091  0.665
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
S(1)     DUM1      Z  S(1)     C(3)     Y   R   2  1   1   4  _mm2
O(1)     C(8)      X  O(1)     O(2)     Y   R   2  2   2   4  _mz
O(2)     C(8)      X  O(2)     O(1)     Y   R   2  2   2   4  _mz
O(3)     C(7)      Z  O(3)     N(1)     Y   R   2  2   3   4  _mm2
O(4)     C(9)      X  O(4)     H(1)     Y   R   2  2   4   4  _mz
O(1W)    DUM2      Z  O(1W)    H(2W)    Y   R   2  2   5   4  _mm2
N(1)     DUM3      Z  N(1)     C(7)     Y   R   2  3   6   4  _3
N(131)   C(141)    X  N(131)   C(12)    Y   R   2  3   7   4  _mz
N(151)   C(141)    Z  N(151)   H(152)   Y   R   2  3   8   4  _mm2
N(132)   C(12)     X  N(132)   C(142)   Y   R   2  3   7   4  _mz
N(152)   C(142)    Z  N(152)   H(154)   Y   R   2  3   8   4  _mm2
C(2)     C(3)      X  C(2)     N(1)     Y   R   2  4   9   4  _mz
C(3)     S(1)      X  C(3)     C(2)     Y   R   2  4  10   4  _mz
C(4)     DUM4      Z  C(4)     C(3)     Y   R   2  4  11   4  _mm2
C(5)     N(1)      X  C(5)     H(5)     Y   R   2  4  12   4  _mz
C(6)     H(6)      Z  C(6)     C(9)     X   R   2  4  13   4  _3my
C(7)     O(3)      X  C(7)     N(1)     Y   R   2  4  14   4  _mz
C(8)     O(1)      X  C(8)     O(2)     Y   R   2  4  15   4  _mz
C(9)     O(4)      X  C(9)     C(6)     Y   R   2  4  16   4  _mz
C(10)    C(9)      Z  C(10)    H(10C)   X   R   2  4  17   4  _3my
C(11)    S(1)      X  C(11)    C(12)    Y   R   2  4  18   4  _mz
C(12)    N(132)    X  C(12)    C(11)    Y   R   2  4  19   4  _mz
C(141)   N(151)    X  C(141)   N(131)   Y   R   2  4  20   4  _mz
C(142)   N(152)    X  C(142)   N(132)   Y   R   2  4  20   4  _mz
H(1)     O(4)      Z  H(1)     C(9)     Y   R   1  5  21   4  _6
H(5)     C(5)      Z  H(5)     N(1)     Y   R   1  5  22   4  _6
H(6)     C(6)      Z  H(6)     C(9)     Y   R   1  5  23   4  _6
H(8)     C(9)      Z  H(8)     O(4)     Y   R   1  5  24   4  _6
H(10A)   C(10)     Z  H(10A)   C(9)     Y   R   1  5  25   4  _6
H(10B)   C(10)     Z  H(10B)   C(9)     Y   R   1  5  25   4  _6
H(10C)   C(10)     Z  H(10C)   C(9)     Y   R   1  5  25   4  _6
H(11A)   C(11)     Z  H(11A)   S(1)     Y   R   1  5  26   4  _6
H(11B)   C(11)     Z  H(11B)   S(1)     Y   R   1  5  26   4  _6
H(12A)   C(12)     Z  H(12A)   N(132)   Y   R   1  5  27   4  _6
H(12B)   C(12)     Z  H(12B)   N(132)   Y   R   1  5  27   4  _6
H(4A)    C(4)      Z  H(4A)    C(3)     Y   R   1  5  28   4  _6
H(4B)    C(4)      Z  H(4B)    C(3)     Y   R   1  5  28   4  _6
H(131)   N(131)    Z  H(131)   C(141)   Y   R   1  5  29   4  _6
H(141)   C(141)    Z  H(141)   N(151)   Y   R   1  5  30   4  _6
H(151)   N(151)    Z  H(151)   H(152)   Y   R   1  5  31   4  _6
H(152)   N(151)    Z  H(152)   C(141)   Y   R   1  5  31   4  _6
H(132)   N(132)    Z  H(132)   C(12)    Y   R   1  5  29   4  _6
H(142)   C(142)    Z  H(142)   N(152)   Y   R   1  5  30   4  _6
H(153)   N(152)    Z  H(153)   C(142)   Y   R   1  5  31   4  _6
H(154)   N(152)    Z  H(154)   C(142)   Y   R   1  5  31   4  _6
H(1W)    O(1W)     Z  H(1W)    H(2W)    Y   R   1  5  32   4  _6
H(2W)    O(1W)     Z  H(2W)    H(1W)    Y   R   1  5  32   4  _6
DUM0       0.000000  0.000000  0.000000
DUM1       0.443163  0.575849  0.414360
DUM2       0.572980  0.386459  0.725083
DUM3       0.462777  0.820115  0.521479
DUM4       0.396232  0.761760  0.480128
END ATOM
GROUP2  S(1) O(1) O(2) O(3) O(4) N(1) N(131) N(151) N(132) N(152)
C(2) C(3) C(4) C(5) C(6) C(7) C(8) C(9) C(10) C(11)
GROUP2  C(12) C(141) C(142) H(1) H(5) H(6) H(8) H(10A) H(10B)
H(10C) H(11A) H(11B) H(12A) H(12B) H(4A) H(4B) H(131)
GROUP2  H(141) H(151) H(152) H(132) H(142) H(153) H(154)
KEEP CHARGE GROUP2
GROUP3  O(1W) H(1W) H(2W)
KEEP CHARGE GROUP3
!------------------------------------------------------------------------------
!GROUP2  atom1 atom2 ...
KEEP  kappa  1  2  3  4  5
KEEP  charge group1
!KEEP  rigid group1
!RESET bond C(1) H(1) 1.09 ...
! RESET BOND O(4) H(1) 0.960720! it was 0.742989 A before.
! RESET BOND C(5) H(5) 1.101030! it was 1.012565 A before.
! RESET BOND C(6) H(6) 1.095960! it was 1.036481 A before.
! RESET BOND C(9) H(8) 1.098228! it was 0.981748 A before.
! RESET BOND C(10) H(10A) 1.091370! it was 0.977738 A before.
! RESET BOND C(10) H(10B) 1.091370! it was 0.978426 A before.
! RESET BOND C(10) H(10C) 1.091370! it was 0.972278 A before.
! RESET BOND C(11) H(11A) 1.089328! it was 0.987128 A before.
! RESET BOND C(11) H(11B) 1.089328! it was 0.984469 A before.
! RESET BOND C(12) H(12A) 1.099320! it was 0.984811 A before.
! RESET BOND C(12) H(12B) 1.099320! it was 0.988796 A before.
! RESET BOND C(4) H(4A) 1.093740! it was 0.973917 A before.
! RESET BOND C(4) H(4B) 1.093740! it was 0.946856 A before.
! RESET BOND N(131) H(131) 1.005943! it was 0.873860 A before.
! RESET BOND N(152) H(141) 1.083472! it was 0.929356 A before.
! RESET BOND N(151) H(151) 1.012470! it was 0.877566 A before.
! RESET BOND N(151) H(152) 1.012470! it was 0.874574 A before.
! RESET BOND N(132) H(132) 1.005943! it was 0.515364 A before.
! RESET BOND N(151) H(142) 1.083472! it was 0.896372 A before.
! RESET BOND N(152) H(153) 1.012470! it was 0.875870 A before.
! RESET BOND N(152) H(154) 1.012470! it was 0.873080 A before.
! RESET BOND O(1W) H(1W) 0.961770! it was 0.893618 A before.
! RESET BOND O(1W) H(2W) 0.961770! it was 0.788643 A before.

WEIGHT  -2.0 .0 .0 .0 .0 0.3333
SKIP  obs 0. 1.d10 *sigobs 3. 1.d06 sinthl 0. 2.
PRINT sinthl .0 2. obs 0. 15. delta 0. 10. *del% 80 100 extcn 80. 100. *abssc
!EXTCN  *iso aniso *type_1 type_2 type_3 distr_g *distr_l msc_0  msc_1
DMSDA  1.1  1.8
FOUR  fmod1 4 2 0 0  fmod2 -1 2 0 0
!CON  num1 par1/iat1 num2 par2/iat2 ... = num0
!These are riding hydrogen constraints.
CON 1.0 X/25  -1.0 X/5 = 0
CON 1.0 Y/25 -1.0 Y/5 = 0
CON 1.0 Z/25 -1.0 Z/5 = 0! Atom 25 is O(4), atom 5 is H(1)
CON 1.0 X/26  -1.0 X/15 = 0
CON 1.0 Y/26 -1.0 Y/15 = 0
CON 1.0 Z/26 -1.0 Z/15 = 0! Atom 26 is C(5), atom 15 is H(5)
CON 1.0 X/27  -1.0 X/16 = 0
CON 1.0 Y/27 -1.0 Y/16 = 0
CON 1.0 Z/27 -1.0 Z/16 = 0! Atom 27 is C(6), atom 16 is H(6)
CON 1.0 X/28  -1.0 X/19 = 0
CON 1.0 Y/28 -1.0 Y/19 = 0
CON 1.0 Z/28 -1.0 Z/19 = 0! Atom 28 is C(9), atom 19 is H(8)
CON 1.0 X/29  -1.0 X/20 = 0
CON 1.0 Y/29 -1.0 Y/20 = 0
CON 1.0 Z/29 -1.0 Z/20 = 0! Atom 29 is C(10), atom 20 is H(10A)
CON 1.0 X/30  -1.0 X/20 = 0
CON 1.0 Y/30 -1.0 Y/20 = 0
CON 1.0 Z/30 -1.0 Z/20 = 0! Atom 30 is C(10), atom 20 is H(10B)
CON 1.0 X/31  -1.0 X/20 = 0
CON 1.0 Y/31 -1.0 Y/20 = 0
CON 1.0 Z/31 -1.0 Z/20 = 0! Atom 31 is C(10), atom 20 is H(10C)
CON 1.0 X/32  -1.0 X/21 = 0
CON 1.0 Y/32 -1.0 Y/21 = 0
CON 1.0 Z/32 -1.0 Z/21 = 0! Atom 32 is C(11), atom 21 is H(11A)
CON 1.0 X/33  -1.0 X/21 = 0
CON 1.0 Y/33 -1.0 Y/21 = 0
CON 1.0 Z/33 -1.0 Z/21 = 0! Atom 33 is C(11), atom 21 is H(11B)
CON 1.0 X/34  -1.0 X/22 = 0
CON 1.0 Y/34 -1.0 Y/22 = 0
CON 1.0 Z/34 -1.0 Z/22 = 0! Atom 34 is C(12), atom 22 is H(12A)
CON 1.0 X/35  -1.0 X/22 = 0
CON 1.0 Y/35 -1.0 Y/22 = 0
CON 1.0 Z/35 -1.0 Z/22 = 0! Atom 35 is C(12), atom 22 is H(12B)
CON 1.0 X/36  -1.0 X/14 = 0
CON 1.0 Y/36 -1.0 Y/14 = 0
CON 1.0 Z/36 -1.0 Z/14 = 0! Atom 36 is C(4), atom 14 is H(4A)
CON 1.0 X/37  -1.0 X/14 = 0
CON 1.0 Y/37 -1.0 Y/14 = 0
CON 1.0 Z/37 -1.0 Z/14 = 0! Atom 37 is C(4), atom 14 is H(4B)
CON 1.0 X/38  -1.0 X/8 = 0
CON 1.0 Y/38 -1.0 Y/8 = 0
CON 1.0 Z/38 -1.0 Z/8 = 0! Atom 38 is N(131), atom 8 is H(131)
CON 1.0 X/39  -1.0 X/23 = 0
CON 1.0 Y/39 -1.0 Y/23 = 0
CON 1.0 Z/39 -1.0 Z/23 = 0! Atom 39 is C(141), atom 23 is H(141)
CON 1.0 X/40  -1.0 X/9 = 0
CON 1.0 Y/40 -1.0 Y/9 = 0
CON 1.0 Z/40 -1.0 Z/9 = 0! Atom 40 is N(151), atom 9 is H(151)
CON 1.0 X/41  -1.0 X/9 = 0
CON 1.0 Y/41 -1.0 Y/9 = 0
CON 1.0 Z/41 -1.0 Z/9 = 0! Atom 41 is N(151), atom 9 is H(152)
!CON 1.0 X/42  -1.0 X/10 = 0
!CON 1.0 Y/42 -1.0 Y/10 = 0
!CON 1.0 Z/42 -1.0 Z/10 = 0! Atom 42 is N(132), atom 10 is H(132)
!CON 1.0 X/43  -1.0 X/24 = 0
!CON 1.0 Y/43 -1.0 Y/24 = 0
!CON 1.0 Z/43 -1.0 Z/24 = 0! Atom 43 is C(142), atom 24 is H(142)
!CON 1.0 X/44  -1.0 X/11 = 0
!CON 1.0 Y/44 -1.0 Y/11 = 0
!CON 1.0 Z/44 -1.0 Z/11 = 0! Atom 44 is N(152), atom 11 is H(153)
!CON 1.0 X/45  -1.0 X/11 = 0
!CON 1.0 Y/45 -1.0 Y/11 = 0
!CON 1.0 Z/45 -1.0 Z/11 = 0! Atom 45 is N(152), atom 11 is H(154)
!CON 1.0 X/46  -1.0 X/6 = 0
!CON 1.0 Y/46 -1.0 Y/6 = 0
CON 1.0 Z/46 -1.0 Z/6 = 0! Atom 46 is O(1W), atom 6 is H(1W)
CON 1.0 X/47  -1.0 X/6 = 0
CON 1.0 Y/47 -1.0 Y/6 = 0
CON 1.0 Z/47 -1.0 Z/6 = 0! Atom 47 is O(1W), atom 6 is H(2W)

!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
S(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1W)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(131)  111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(151)  111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(132)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
N(152)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(5)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(6)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(7)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(8)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(11)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(12)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(141)  111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(142)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1)    111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(5)    111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(6)    111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8)    111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10A)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10B)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10C)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(11A)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(11B)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12A)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12B)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4A)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4B)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(131)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(141)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(151)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(152)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(132)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(142)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(153)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(154)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1W)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2W)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
EXTCN   0000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDFFT
SELECT  *fobs *fmod1 fmod2  snlmin 0. snlmax 2.  sig 3. phase 0.
SELECT  gridsize 0.2 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDFOUR
SELECT  *fobs *fmod1 fmod2 print snlmin 0. snlmax 2.
GRID  *3-points perp cryst
ATOM  label ato(1) symm 1 trans 0 0 0 *mark on plot
ATOM  label ato(2) symm 1 trans 0 0 0 *mark on plot
ATOM  label ato(3) symm 1 trans 0 0 0 *mark on plot
LIMITS xmin -2.0 xmax 2.0 nx 50
LIMITS ymin -2.0 ymax 2.0 ny 50
LIMITS zmin  0.0 zmax 0.0 nz  1
END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPROP
MODEL  iam *multipole
!APPLY  symm 1 translations 0 0 0 ato(1) ato(2) ...
SELECT  *local  numdx  check  esd  nocore
SELECT  cpcut 0.0001 lmax 4  nstep 20  rcut 4.0 
SELECT  scale 0.05  dx 0.001  ds 0.005 
SELECT  rad1 0.1  rad2 200.  rad3 10.  zone1 1  zone2 1
!GROUP  ato(1) ato(2) ...
!DIPOLE   *cmass center ucell 
!QUADPOLE *cmass center ucell 
!D-POP
!EXPORT *orient *min16 lmax 4 nmol 1 natmol ...
PROPERTY  *rho gradrho d2rho nucpot elpot core valence defden sigrho siglap esp
!QFIT  grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN  ato(1) ato(2) ...
!STOKMOM  defden lmin 0 lmax 4 *cmass center ucell  debug
!STOKMOM  minlim  -3. -3. -3. maxlim  3.  3.  3. epsa 1.0d-4 epsr 1.0d-4 
!STOKMOM *orient *min16 lmax 4 nmol 1 natmol ...
!STOKMOM  atoms *all select ato(1) ato(2) ...
!POINT  x y z
!LINE  ato(1) ato(2)  npts 50
!LINE  points x1 y1 z1 x2 y2 z2 npts 50
!CUBE  centre x y z   npts 30  stepsize 0.1
!CUBE  ato(1) ato(2)  npts 20  stepsize 0.1
!MAP  atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP  bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CPSEARCH  bond ato(1) ato(2)
CPSEARCH  bond rmin  1.2 rmax  1.6
!CPSEARCH  ring ato(1) ato(2) ...
!CPSEARCH  shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH BUBBLE ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH  point x y z
!CPSEARCH  start file.cps
!BPATH  ato(1) ato(2) algrithm 2
END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDGEOM
SELECT rmin 0.8 rmax 1.8  tor *ato *bon *ang loc non
END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDVIB
SELECT temp 100. scale 1. *nlinear linear
MODES  *all frqmin 0. frqmax 1500.
!MODES include 1 2 3 ...
!MODES exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE TOPXD
COMT just a comment for this run
DEBG symeqv deriv *check
CGEN alim -1. 2. blim -1. 2.  clim -1. 2
MPAR  rcut 4.0d0  dstep 5.d-3  au iam
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0
Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi
32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav
rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 6.03 (Jul 23 2008)$          01-Sep-09!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   IMI      MODEL   4  2  1  0
LIMITS nat    47 ntx  31 lmx  4 nzz  32 nto  0 nsc  20 ntb   5 nov    266
USAGE     47   2  4  32   0   1   0  55   5   4   266   1  10  5
0.033527  0.049670  0.033527  0.049670  0.029623  0.059377
1.746467 0.663E+04
 -2.000000  0.000000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.4431630000   0.5758490000   0.4143600000
   0.5729800000   0.3864590000   0.7250830000
   0.4627770000   0.8201150000   0.5214790000
   0.3962320000   0.7617600000   0.4801280000
S(1)      3 2   49   1  13 2  1  1 4  1   0  0.467614  0.506764
0.454133 1.0000
  0.022676  0.015289  0.025523 -0.000161 -0.000258  0.000081
6.1590  0.0000  0.0000  0.0000 -0.0357 -0.0316  0.0000  0.0000
0.1930  0.0000
-0.0764  0.0000  0.0000 -0.1976  0.0000  0.0000  0.0000 -0.0431
0.0000  0.0000
 -0.0613  0.0000  0.0000  0.0000  0.0147  0.0000
O(1)      1 2   18   2   3 2  2  2 4  1   0  0.355906  0.680291
0.715623 1.0000
  0.035925  0.023474  0.022613  0.000634  0.002556 -0.000146
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(2)      1 2   18   3   2 2  2  2 4  1   0  0.420980  0.514524
0.638565 1.0000
  0.036185  0.016253  0.024930  0.000676 -0.002143  0.003285
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(3)      3 2   17   4   7 2  2  3 4  1   0  0.577816  0.907230
0.651378 1.0000
  0.032028  0.029856  0.026973 -0.010568 -0.006510  0.001260
6.1166  0.0000  0.0000  0.0000 -0.0675  0.0293  0.0000  0.0000
-0.1531  0.0000
0.0283  0.0000  0.0000  0.0172  0.0000  0.0000  0.0000 -0.0118
0.0000  0.0000
  0.0113  0.0000  0.0000  0.0000 -0.0026  0.0000
O(4)      1 2   19   5  25 2  2  4 4  1   0  0.430636  1.135783
0.406520 1.0000
  0.024288  0.022548  0.038540 -0.003920 -0.002707  0.008988
6.0788  0.0000 -0.0536 -0.0866  0.0000  0.1041  0.0000  0.0000
-0.0280  0.0420
0.0000 -0.0147 -0.0263  0.0000  0.0000  0.0650 -0.0215  0.0106
0.0000  0.0000
  0.0042  0.0027  0.0000  0.0000  0.0149  0.0153
O(1W)     3 2   50   6  47 2  2  5 4  1   0  0.686678  0.405978
0.707247 1.0000
  0.025839  0.026238  0.034399 -0.001789  0.001553 -0.000724
5.6712  0.0000  0.0000  0.0000 -0.1631 -0.0141  0.0000  0.0000
0.1315  0.0000
-0.0386  0.0000  0.0000 -0.0611  0.0000  0.0000  0.0000 -0.0182
0.0000  0.0000
 -0.0269  0.0000  0.0000  0.0000  0.0045  0.0000
N(1)      3 2   51   7  17 2  3  6 4  1   0  0.369769  0.823673
0.562518 1.0000
  0.021612  0.015816  0.024276 -0.001463  0.001542  0.000915
5.1519  0.0000  0.0000  0.0000 -0.0943  0.1166  0.0000  0.0000
0.0000  0.0000
-0.0742  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1282 -0.0124
0.0000  0.0000
  0.0000  0.0000  0.0000 -0.0427  0.0000  0.0000
N(131)    1 2   23   8  22 2  3  7 4  1   0  0.688988  0.387680
0.288568 0.8613
  0.019196  0.019264  0.034124 -0.002461  0.002182 -0.000524
4.2375  0.0000  0.0136  0.0147  0.0000  0.0076  0.0000  0.0000
0.0081 -0.0065
0.0000  0.0270  0.0030  0.0000  0.0000  0.1397  0.0083  0.0090
0.0000  0.0000
  0.0105 -0.0063  0.0000  0.0000  0.0057 -0.0167
N(151)    3 2   23   9  41 2  3  8 4  1   0  0.729699  0.185374
0.323247 0.8613
  0.027843  0.020270  0.035311  0.003530 -0.000167  0.001327
4.1191  0.0000  0.0000  0.0000  0.0162 -0.0095  0.0000  0.0000
0.0197  0.0000
0.1019  0.0000  0.0000  0.1006  0.0000  0.0000  0.0000 -0.0115
0.0000  0.0000
 -0.0078  0.0000  0.0000  0.0000  0.0118  0.0000
N(132)    1 2   22  10  24 2  3  7 4  1   0  0.642691  0.371873
0.295380 0.1387
  0.022570  0.026620  0.028700  0.000690 -0.000320 -0.005550
0.6824  0.0000  0.0022  0.0024  0.0000  0.0012  0.0000  0.0000
0.0013 -0.0011
0.0000  0.0044  0.0005  0.0000  0.0000  0.0225  0.0013  0.0014
0.0000  0.0000
  0.0017 -0.0010  0.0000  0.0000  0.0009 -0.0027
N(152)    3 2   24  11  45 2  3  8 4  1   0  0.846189  0.228348
0.304116 0.1387
  0.037270  0.019210  0.030130 -0.005540  0.005850  0.006900
0.6633  0.0000  0.0000  0.0000  0.0026 -0.0015  0.0000  0.0000
0.0032  0.0000
0.0164  0.0000  0.0000  0.0162  0.0000  0.0000  0.0000 -0.0019
0.0000  0.0000
 -0.0012  0.0000  0.0000  0.0000  0.0019  0.0000
C(2)      1 2   13  12   7 2  4  9 4  1   0  0.393418  0.695532
0.563965 1.0000
  0.021914  0.015117  0.021176 -0.000939 -0.000383 -0.000505
4.0926  0.0000  0.0715 -0.0210  0.0000 -0.1738  0.0000  0.0000
0.0722  0.0226
0.0000  0.0607 -0.0071  0.0000  0.0000  0.2513  0.0058  0.0057
0.0000  0.0000
  0.0226 -0.0073  0.0000  0.0000 -0.0311  0.0096
C(3)      1 2    1  13  12 2  4 10 4  1   0  0.425010  0.655007
0.482260 1.0000
  0.019804  0.017117  0.021385 -0.000516 -0.001451  0.002504
4.1676  0.0000 -0.0430  0.0469  0.0000 -0.1600  0.0000  0.0000
-0.0561 -0.0600
0.0000 -0.0235  0.0489  0.0000  0.0000  0.2154  0.0635  0.0074
0.0000  0.0000
 -0.0008 -0.0202  0.0000  0.0000  0.0122 -0.0092
C(4)      3 2   52  14  13 2  4 11 4  1   0  0.427255  0.758349
0.417183 1.0000
  0.027119  0.020224  0.020465 -0.000279  0.000688  0.001626
3.9428  0.0000  0.0000  0.0000  0.0068 -0.0023  0.0000  0.0000
0.0044  0.0000
-0.0061  0.0000  0.0000 -0.2812  0.0000  0.0000  0.0000 -0.0696
0.0000  0.0000
  0.0156  0.0000  0.0000  0.0000  0.0480  0.0000
C(5)      1 2    7  15  26 2  4 12 4  1   0  0.370744  0.867826
0.470719 1.0000
  0.021392  0.015347  0.030008  0.000771  0.000900  0.003649
4.0339  0.0000 -0.0294 -0.0011  0.0000  0.0272  0.0000  0.0000
-0.0322  0.0024
0.0000 -0.1400 -0.1912  0.0000  0.0000  0.1836 -0.0328  0.0336
0.0000  0.0000
 -0.0317  0.0750  0.0000  0.0000  0.0276  0.0319
C(6)      3 1   27  16  19 2  4 13 4  1   0  0.496021  0.966191
0.497561 1.0000
  0.020129  0.017726  0.024842  0.000070 -0.000204  0.000118
3.9790  0.0000  0.0000  0.0000 -0.0110 -0.0010  0.0000  0.0000
0.0000  0.0000
0.2161  0.0000  0.0000  0.0000  0.0000  0.1846  0.0000  0.0553
0.0000  0.0000
  0.0000  0.0000 -0.0656  0.0000  0.0000  0.0000
C(7)      1 2    4  17   7 2  4 14 4  1   0  0.496917  0.902483
0.586232 1.0000
  0.020883  0.019419  0.024508 -0.001394 -0.000130 -0.000209
3.9572  0.0000  0.0708 -0.0273  0.0000 -0.2359  0.0000  0.0000
0.1061  0.0245
0.0000  0.0171 -0.0042  0.0000  0.0000  0.2706 -0.0080  0.0112
0.0000  0.0000
  0.0019 -0.0030  0.0000  0.0000 -0.0623  0.0101
C(8)      1 2    2  18   3 2  4 15 4  1   0  0.388628  0.626361
0.646666 1.0000
  0.022579  0.016709  0.022294 -0.000372 -0.000965  0.002826
4.0887  0.0000  0.0140  0.0286  0.0000 -0.2296  0.0000  0.0000
0.0596 -0.0714
0.0000  0.0037  0.0096  0.0000  0.0000  0.2736  0.0670  0.0084
0.0000  0.0000
  0.0143 -0.0161  0.0000  0.0000 -0.0085 -0.0453
C(9)      1 2    5  19  16 2  4 16 4  1   0  0.441295  1.097606
0.494515 1.0000
  0.018665  0.018104  0.032721  0.000132  0.002310 -0.000091
3.9491  0.0000 -0.0526  0.0037  0.0000  0.0464  0.0000  0.0000
-0.0694 -0.0014
0.0000 -0.1425 -0.1951  0.0000  0.0000  0.1916 -0.0303  0.0292
0.0000  0.0000
 -0.0480  0.0772  0.0000  0.0000  0.0415  0.0271
C(10)     3 1   19  20  31 2  4 17 4  1   0  0.563970  1.178132
0.541057 1.0000
  0.029533  0.018684  0.033231 -0.002287 -0.000754 -0.000364
4.0000  0.0000  0.0000  0.0000 -0.0103 -0.0146  0.0000  0.0000
0.0000  0.0000
0.2303  0.0000  0.0000  0.0000  0.0000  0.1851  0.0000  0.0274
0.0000  0.0000
  0.0000  0.0000 -0.0891  0.0000  0.0000  0.0000
C(11)     1 2    1  21  22 2  4 18 4  1   0  0.454595  0.514256
0.335896 1.0000
  0.027117  0.027821  0.028033  0.006034  0.001663 -0.000996
4.0653  0.0000 -0.0142 -0.0027  0.0000  0.0324  0.0000  0.0000
-0.0477 -0.0029
0.0000 -0.1233 -0.1944  0.0000  0.0000  0.1553 -0.0478  0.0060
0.0000  0.0000
 -0.0283  0.0749  0.0000  0.0000  0.0254  0.0133
C(12)     1 2   10  22  21 2  4 19 4  1   0  0.507076  0.393598
0.297571 1.0000
  0.033338  0.031134  0.036481 -0.007547  0.006096 -0.011438
3.8671  0.0000 -0.0199  0.0110  0.0000  0.0163  0.0000  0.0000
-0.0337 -0.0059
0.0000 -0.1339 -0.1720  0.0000  0.0000  0.1776 -0.0445  0.0086
0.0000  0.0000
 -0.0279  0.0714  0.0000  0.0000  0.0321  0.0230
C(141)    1 2    9  23   8 2  4 20 4  1   0  0.779620  0.290841
0.296463 0.8613
  0.023355  0.024807  0.029944 -0.006639  0.003253 -0.002287
3.3843  0.0000  0.0041 -0.0032  0.0000 -0.2070  0.0000  0.0000
0.0039 -0.0092
0.0000  0.0128  0.0134  0.0000  0.0000  0.2457  0.0294  0.0115
0.0000  0.0000
  0.0136 -0.0177  0.0000  0.0000 -0.0059 -0.0046
C(142)    1 2   11  24  10 2  4 20 4  1   0  0.702767  0.266818
0.311772 0.1387
  0.025240  0.026110  0.030370 -0.003960 -0.003170  0.002030
0.5450  0.0000  0.0007 -0.0005  0.0000 -0.0333  0.0000  0.0000
0.0006 -0.0015
0.0000  0.0021  0.0022  0.0000  0.0000  0.0396  0.0047  0.0018
0.0000  0.0000
  0.0022 -0.0029  0.0000  0.0000 -0.0010 -0.0007
H(1)      3 2    5  25  19 1  5 21 4  1   0  0.330349  1.109506
0.380419 1.0000
  0.050351  0.000000  0.000000  0.000000  0.000000  0.000000
0.9266  0.0000  0.0000  0.0000  0.2069  0.0951  0.0000  0.0000
0.0000  0.0000
0.0171  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0278
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(5)      3 2   15  26   7 1  5 22 4  1   0  0.251687  0.902128
0.448807 1.0000
  0.029990  0.000000  0.000000  0.000000  0.000000  0.000000
0.9771  0.0000  0.0000  0.0000  0.1346  0.0628  0.0000  0.0000
0.0000  0.0000
0.0189  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0043
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(6)      3 2   16  27  19 1  5 23 4  1   0  0.613205  0.954073
0.464489 1.0000
  0.025358  0.000000  0.000000  0.000000  0.000000  0.000000
1.0155  0.0000  0.0000  0.0000  0.1501  0.0739  0.0000  0.0000
0.0000  0.0000
0.0224  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0010
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8)      3 2   19  28   5 1  5 24 4  1   0  0.322020  1.105833
0.526377 1.0000
  0.040977  0.000000  0.000000  0.000000  0.000000  0.000000
0.9997  0.0000  0.0000  0.0000  0.1399  0.0689  0.0000  0.0000
0.0000  0.0000
0.0201  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0006
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10A)    3 2   20  29  19 1  5 25 4  1   0  0.679707  1.176329
0.506103 1.0000
  0.037332  0.000000  0.000000  0.000000  0.000000  0.000000
0.9433  0.0000  0.0000  0.0000  0.1322  0.0462  0.0000  0.0000
0.0000  0.0000
0.0064  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10B)    3 2   20  30  19 1  5 25 4  1   0  0.582380  1.146275
0.607480 1.0000
  0.035505  0.000000  0.000000  0.000000  0.000000  0.000000
0.9433  0.0000  0.0000  0.0000  0.1322  0.0462  0.0000  0.0000
0.0000  0.0000
0.0064  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10C)    3 2   20  31  19 1  5 25 4  1   0  0.517060  1.270251
0.542606 1.0000
  0.056429  0.000000  0.000000  0.000000  0.000000  0.000000
0.9433  0.0000  0.0000  0.0000  0.1322  0.0462  0.0000  0.0000
0.0000  0.0000
0.0064  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(11A)    3 2   21  32   1 1  5 26 4  1   0  0.330232  0.535026
0.316118 1.0000
  0.045914  0.000000  0.000000  0.000000  0.000000  0.000000
0.9230  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(11B)    3 2   21  33   1 1  5 26 4  1   0  0.534497  0.585161
0.311629 1.0000
  0.041016  0.000000  0.000000  0.000000  0.000000  0.000000
0.9230  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12A)    3 2   22  34  10 1  5 27 4  1   0  0.463873  0.320464
0.340002 1.0000
  0.059636  0.000000  0.000000  0.000000  0.000000  0.000000
1.0171  0.0000  0.0000  0.0000  0.1508  0.0758  0.0000  0.0000
0.0000  0.0000
0.0308  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0119
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12B)    3 2   22  35  10 1  5 27 4  1   0  0.450940  0.382069
0.233202 1.0000
  0.062823  0.000000  0.000000  0.000000  0.000000  0.000000
1.0171  0.0000  0.0000  0.0000  0.1508  0.0758  0.0000  0.0000
0.0000  0.0000
0.0308  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0119
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4A)     3 2   14  36  13 1  5 28 4  1   0  0.548739  0.770672
0.389281 1.0000
  0.035846  0.000000  0.000000  0.000000  0.000000  0.000000
0.9837  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4B)     3 2   14  37  13 1  5 28 4  1   0  0.355163  0.739465
0.358932 1.0000
  0.037248  0.000000  0.000000  0.000000  0.000000  0.000000
0.9837  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(131)    3 2    8  38  23 1  5 29 4  1   0  0.747569  0.465457
0.275921 0.8613
  0.046851  0.000000  0.000000  0.000000  0.000000  0.000000
0.7917  0.0000  0.0000  0.0000  0.1652  0.0746  0.0000  0.0000
0.0000  0.0000
0.0242  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0106
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(141)    3 2   23  39   9 1  5 30 4  1   0  0.898283  0.309819
0.276846 0.8613
  0.059194  0.000000  0.000000  0.000000  0.000000  0.000000
0.7130  0.0000  0.0000  0.0000  0.1409  0.0714  0.0000  0.0000
0.0000  0.0000
0.0361  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0158
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(151)    3 2    9  40  41 1  5 31 4  1   0  0.611826  0.173420
0.340726 0.8613
  0.044362  0.000000  0.000000  0.000000  0.000000  0.000000
0.8423  0.0000  0.0000  0.0000  0.1613  0.0693  0.0000  0.0000
0.0000  0.0000
0.0130  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0071
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(152)    3 2    9  41  23 1  5 31 4  1   0  0.809366  0.115781
0.326766 0.8613
  0.049871  0.000000  0.000000  0.000000  0.000000  0.000000
0.8423  0.0000  0.0000  0.0000  0.1613  0.0693  0.0000  0.0000
0.0000  0.0000
0.0130  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0071
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(132)    3 2   10  42  22 1  5 29 4  1   0  0.720918  0.438292
0.279709 0.1387
  0.031156  0.000000  0.000000  0.000000  0.000000  0.000000
0.0799  0.0000  0.0000  0.0000  0.0266  0.0120  0.0000  0.0000
0.0000  0.0000
0.0039  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0017
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(142)    3 2   24  43  11 1  5 30 4  1   0  0.605618  0.214746
0.334785 0.1387
  0.032688  0.000000  0.000000  0.000000  0.000000  0.000000
0.0672  0.0000  0.0000  0.0000  0.0227  0.0115  0.0000  0.0000
0.0000  0.0000
0.0058  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0025
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(153)    3 2   11  44  24 1  5 31 4  1   0  0.935413  0.283442
0.281938 0.1387
  0.034644  0.000000  0.000000  0.000000  0.000000  0.000000
0.0881  0.0000  0.0000  0.0000  0.0260  0.0112  0.0000  0.0000
0.0000  0.0000
0.0021  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0012
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(154)    3 2   11  45  24 1  5 31 4  1   0  0.872704  0.141956
0.320170 0.1387
  0.034644  0.000000  0.000000  0.000000  0.000000  0.000000
0.0881  0.0000  0.0000  0.0000  0.0260  0.0112  0.0000  0.0000
0.0000  0.0000
0.0021  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0012
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W)     3 2    6  46  47 1  5 32 4  1   0  0.599673  0.445226
0.691246 1.0000
  0.052741  0.000000  0.000000  0.000000  0.000000  0.000000
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2W)     3 2    6  47  46 1  5 32 4  1   0  0.661691  0.340332
0.745912 1.0000
  0.051825  0.000000  0.000000  0.000000  0.000000  0.000000
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  0.998571  0.897428  0.897428  0.897428  0.897428  0.897428
  2  0.989501  1.078251  1.078251  1.078251  1.078251  1.078251
  2  1.003017  1.109004  1.109004  1.109004  1.109004  1.109004
  2  1.001632  1.113461  1.113461  1.113461  1.113461  1.113461
  2  1.023969  0.927043  0.927043  0.927043  0.927043  0.927043
  3  0.998012  1.047518  1.047518  1.047518  1.047518  1.047518
  3  1.010913  0.995191  0.995191  0.995191  0.995191  0.995191
  3  1.016332  1.007367  1.007367  1.007367  1.007367  1.007367
  4  1.008547  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.001039  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.012370  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.004739  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.010663  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020050  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000202  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.008269  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.010691  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000930  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.009768  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.017302  1.000000  1.000000  1.000000  1.000000  1.000000
  5  1.119673  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.133107  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.112970  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113812  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.138421  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.148822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113134  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.127115  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.135457  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.178854  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.110704  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.043006  1.200000  1.200000  1.200000  1.200000  1.200000
0.0000E+00 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
0.0000E+00
 0.0000E+00
 0.655479E+00

;
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.054
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.034
_refine_ls_abs_structure_Flack   0.037(10)
_refine_ls_abs_structure_details 
;
Flack x determined using 953 quotients 
[(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta 
Cryst. B69 (2013) 249-259). 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.746
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.03
_refine_ls_weighting_details     
;
calc w1 = 1/[s²(Fo)] 
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
'Aspherical scattering factors were used in refinement'
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2358
_reflns_number_total             2385
_reflns_threshold_expression     'I > 2σ(I)'
_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'


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_symmetry_multiplicity
S(1) S 0.46761(6) 0.50676(5) 0.45413(4) 0.021 Uani 1 4
O(1) O 0.35591(19) 0.68029(16) 0.71562(12) 0.027 Uani 1 4
O(2) O 0.42098(18) 0.51452(15) 0.63856(11) 0.026 Uani 1 4
O(3) O 0.57782(19) 0.90723(16) 0.65138(12) 0.03 Uani 1 4
O(4) O 0.43064(18) 1.13578(15) 0.40652(12) 0.028 Uani 1 4
O(1W) O 0.6867(2) 0.40598(19) 0.70725(13) 0.029 Uani 1 4
N(1) N 0.3698(2) 0.82367(17) 0.56252(13) 0.021 Uani 1 4
N(131) N 0.6890(2) 0.3877(2) 0.28857(17) 0.024 Uani 0.8613 4
N(151) N 0.7297(3) 0.1854(2) 0.32325(18) 0.028 Uani 0.8613 4
N(132) N 0.642691 0.371873 0.29538 0.026 Uani 0.1387 4
N(152) N 0.846189 0.228348 0.304116 0.029 Uani 0.1387 4
C(2) C 0.3934(3) 0.69553(19) 0.56397(16) 0.019 Uani 1 4
C(3) C 0.4250(2) 0.6550(2) 0.48226(16) 0.019 Uani 1 4
C(4) C 0.4273(3) 0.7583(2) 0.41718(16) 0.023 Uani 1 4
C(5) C 0.3707(3) 0.8678(2) 0.47072(17) 0.022 Uani 1 4
C(6) C 0.4960(3) 0.9662(2) 0.49756(16) 0.021 Uani 1 4
C(7) C 0.4969(2) 0.9025(2) 0.58623(17) 0.022 Uani 1 4
C(8) C 0.3886(3) 0.6264(2) 0.64667(16) 0.021 Uani 1 4
C(9) C 0.4413(3) 1.0976(2) 0.49452(17) 0.023 Uani 1 4
C(10) C 0.5640(3) 1.1781(2) 0.54106(19) 0.027 Uani 1 4
C(11) C 0.4546(3) 0.5143(2) 0.33590(16) 0.028 Uani 1 4
C(12) C 0.5071(3) 0.3936(2) 0.29757(19) 0.034 Uani 1 4
C(141) C 0.7796(3) 0.2908(3) 0.2965(2) 0.026 Uani 0.8613 4
C(142) C 0.702767 0.266818 0.311772 0.027 Uani 0.1387 4
H(1) H 0.3303 1.1095 0.3804 0.050(10) Uiso 1 4
H(5) H 0.2517 0.9021 0.4488 0.030(7) Uiso 1 4
H(6) H 0.6132 0.9541 0.4645 0.025(7) Uiso 1 4
H(8) H 0.3220 1.1058 0.5264 0.041(8) Uiso 1 4
H(10A) H 0.6797 1.1763 0.5061 0.037(8) Uiso 1 4
H(10B) H 0.5824 1.1463 0.6075 0.036(8) Uiso 1 4
H(10C) H 0.5171 1.2703 0.5426 0.056(10) Uiso 1 4
H(11A) H 0.3302 0.5350 0.3161 0.046(9) Uiso 1 4
H(11B) H 0.5345 0.5852 0.3116 0.041(9) Uiso 1 4
H(12A) H 0.4639 0.3205 0.3400 0.060(10) Uiso 1 4
H(12B) H 0.4509 0.3821 0.2332 0.063(10) Uiso 1 4
H(4A) H 0.5487 0.7707 0.3893 0.036(8) Uiso 1 4
H(4B) H 0.3552 0.7395 0.3589 0.037(8) Uiso 1 4
H(131) H 0.7476 0.4655 0.2759 0.047(12) Uiso 0.8613 4
H(141) H 0.8983 0.3098 0.2768 0.059(13) Uiso 0.8613 4
H(151) H 0.6118 0.1734 0.3407 0.044(11) Uiso 0.8613 4
H(152) H 0.8094 0.1158 0.3268 0.050(12) Uiso 0.8613 4
H(132) H 0.720918 0.438292 0.279709 0.031156 Uiso 0.1387 4
H(142) H 0.605618 0.214746 0.334785 0.032688 Uiso 0.1387 4
H(153) H 0.935413 0.283442 0.281938 0.034644 Uiso 0.1387 4
H(154) H 0.872704 0.141956 0.32017 0.034644 Uiso 0.1387 4
H(1W) H 0.6000 0.4450 0.6913 0.053(12) Uiso 1 4
H(2W) H 0.6617 0.3403 0.7459 0.052(10) Uiso 1 4


loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) DUM1 Z S(1) C(3) Y
O(1) C(8) X O(1) O(2) Y
O(2) C(8) X O(2) O(1) Y
O(3) C(7) Z O(3) N(1) Y
O(4) C(9) X O(4) H(1) Y
O(1W) DUM2 Z O(1W) H(2W) Y
N(1) DUM3 Z N(1) C(7) Y
N(131) C(141) X N(131) C(12) Y
N(151) C(141) Z N(151) H(152) Y
N(132) C(12) X N(132) C(142) Y
N(152) C(142) Z N(152) H(154) Y
C(2) C(3) X C(2) N(1) Y
C(3) S(1) X C(3) C(2) Y
C(4) DUM4 Z C(4) C(3) Y
C(5) N(1) X C(5) H(5) Y
C(6) H(6) Z C(6) C(9) X
C(7) O(3) X C(7) N(1) Y
C(8) O(1) X C(8) O(2) Y
C(9) O(4) X C(9) C(6) Y
C(10) C(9) Z C(10) H(10C) X
C(11) S(1) X C(11) C(12) Y
C(12) N(132) X C(12) C(11) Y
C(141) N(151) X C(141) N(131) Y
C(142) N(152) X C(142) N(132) Y
H(1) O(4) Z H(1) C(9) Y
H(5) C(5) Z H(5) N(1) Y
H(6) C(6) Z H(6) C(9) Y
H(8) C(9) Z H(8) O(4) Y
H(10A) C(10) Z H(10A) C(9) Y
H(10B) C(10) Z H(10B) C(9) Y
H(10C) C(10) Z H(10C) C(9) Y
H(11A) C(11) Z H(11A) S(1) Y
H(11B) C(11) Z H(11B) S(1) Y
H(12A) C(12) Z H(12A) N(132) Y
H(12B) C(12) Z H(12B) N(132) Y
H(4A) C(4) Z H(4A) C(3) Y
H(4B) C(4) Z H(4B) C(3) Y
H(131) N(131) Z H(131) C(141) Y
H(141) C(141) Z H(141) N(151) Y
H(151) N(151) Z H(151) H(152) Y
H(152) N(151) Z H(152) C(141) Y
H(132) N(132) Z H(132) C(12) Y
H(142) C(142) Z H(142) N(152) Y
H(153) N(152) Z H(153) C(142) Y
H(154) N(152) Z H(154) C(142) Y
H(1W) O(1W) Z H(1W) H(2W) Y
H(2W) O(1W) Z H(2W) H(1W) Y

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(3) 1.734(3) 1_555 1_555 yes
O(1) C(8) 1.246(3) 1_555 1_555 yes
O(2) C(8) 1.275(3) 1_555 1_555 yes
O(3) C(7) 1.203(3) 1_555 1_555 yes
O(4) C(9) 1.421(3) 1_555 1_555 yes
O(4) H(1) 0.9607 1_555 1_555 yes
O(1W) H(1W) 0.8500 1_555 1_555 yes
O(1W) H(2W) 0.9618 1_555 1_555 yes
N(1) C(2) 1.433(3) 1_555 1_555 yes
N(1) C(7) 1.409(3) 1_555 1_555 yes
N(131) C(141) 1.312(4) 1_555 1_555 yes
N(131) C(142) 1.391(3) 1_555 1_555 yes
N(131) H(131) 1.0059 1_555 1_555 yes
N(151) C(141) 1.306(4) 1_555 1_555 yes
N(151) H(151) 1.0125 1_555 1_555 yes
N(151) H(152) 1.0125 1_555 1_555 yes
C(2) C(3) 1.359(4) 1_555 1_555 yes
C(2) C(8) 1.486(4) 1_555 1_555 yes
C(3) C(4) 1.521(4) 1_555 1_555 yes
C(4) C(5) 1.538(4) 1_555 1_555 yes
C(4) H(4A) 1.0937 1_555 1_555 yes
C(4) H(4B) 1.0937 1_555 1_555 yes
C(5) H(5) 1.1010 1_555 1_555 yes
C(6) C(7) 1.536(4) 1_555 1_555 yes
C(6) C(9) 1.523(3) 1_555 1_555 yes
C(6) H(6) 1.0960 1_555 1_555 yes
C(9) C(10) 1.524(4) 1_555 1_555 yes
C(9) H(8) 1.0982 1_555 1_555 yes
C(10) H(10A) 1.0914 1_555 1_555 yes
C(10) H(10B) 1.0914 1_555 1_555 yes
C(10) H(10C) 1.0914 1_555 1_555 yes
C(11) C(12) 1.524(4) 1_555 1_555 yes
C(11) H(11A) 1.0893 1_555 1_555 yes
C(11) H(11B) 1.0893 1_555 1_555 yes
C(12) H(12A) 1.0993 1_555 1_555 yes
C(12) H(12B) 1.0993 1_555 1_555 yes
C(141) H(141) 1.0396 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(2) N(1) C(7) 120.69(19) 1_555 1_555 1_555 yes
C(12) N(132) C(141) 153.46(19) 1_555 1_555 1_555 yes
C(12) N(132) C(142) 123.94(15) 1_555 1_555 1_555 yes
N(1) C(2) C(3) 109.8(2) 1_555 1_555 1_555 yes
N(1) C(2) C(8) 121.4(2) 1_555 1_555 1_555 yes
C(3) C(2) C(8) 128.7(2) 1_555 1_555 1_555 yes
S(1) C(3) C(2) 125.6(2) 1_555 1_555 1_555 yes
S(1) C(3) C(4) 123.2(2) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 111.2(2) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 103.8(2) 1_555 1_555 1_555 yes
C(7) C(6) C(9) 117.9(2) 1_555 1_555 1_555 yes
O(3) C(7) N(1) 130.6(3) 1_555 1_555 1_555 yes
O(3) C(7) C(6) 136.2(2) 1_555 1_555 1_555 yes
N(1) C(7) C(6) 93.0(2) 1_555 1_555 1_555 yes
O(1) C(8) O(2) 126.5(2) 1_555 1_555 1_555 yes
O(1) C(8) C(2) 119.2(2) 1_555 1_555 1_555 yes
O(2) C(8) C(2) 114.3(2) 1_555 1_555 1_555 yes
O(4) C(9) C(6) 109.4(2) 1_555 1_555 1_555 yes
O(4) C(9) C(10) 108.2(2) 1_555 1_555 1_555 yes
C(6) C(9) C(10) 110.5(2) 1_555 1_555 1_555 yes

_chemical_name_systematic        'Imipenem monohydrate'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_imi_200
_database_code_depnum_ccdc_archive 'CCDC 2014113'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Novartis Pharma, Basel, Switzerland
Germany
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'Invariom modelling (Acta Cryst. A61, 314--320)'
O O 0.0110 0.0060 'Invariom modelling (Acta Cryst. A61, 314--320)'
N N 0.0060 0.0030 'Invariom modelling (Acta Cryst. A61, 314--320)'
C C 0.0030 0.0020 'Invariom modelling (Acta Cryst. A61, 314--320)'
H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)'

_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '20-Mar-03 T08:18:08-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2170(4)
_cell_length_b                   11.1158(5)
_cell_length_c                   15.3418(7)
_cell_measurement_reflns_used    6769
_cell_measurement_temperature    200K(2)
_cell_measurement_theta_max      26.9062
_cell_measurement_theta_min      2.6553
_cell_volume                     1401.30(11)
_chemical_formula_sum            'C12 H19 N3 O5 S'
_chemical_formula_weight         317.36
_chemical_absolute_configuration ad
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  
;
Dittrich et al, (2013)
Volkov et al, (2006)
;

_diffrn_ambient_temperature      200K(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  
'HUBER TYP 512 Diffractometer with APEX I CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3113
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.187
_diffrn_reflns_theta_min         2.262
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS version 2015/1 (G. M. Sheldrick, 2015)
;
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6042
_exptl_crystal_F_000             672
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.0045
_exptl_crystal_size_min          0.0011
_iucr_instruction_details        
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 6.03 (Jul 23 2008)$             12-Jan-01!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE IMI_200 
CELL      8.2170   11.1158   15.3418    90.000    90.000    90.000
WAVE     0.71070
CELLSD    0.0004    0.0005    0.0007     0.000     0.000     0.000
LATT  A P
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
BANK VM 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDLSM
SELECT  *model 4 2 1 0 based_on F^2 test 
SELECT  cycle 10 dampk 1. cmin 0.6 cmax 1. eigcut 1.d-09 convcrit 0.0
SAVE  deriv lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F
5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
S    CHFW CHFW CSZD    2   2  -2   0   6  -4   0   0   0   0
0   0   0   0   0   0   0   0  0.1250  0.1230  0.285
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0110  0.0060  0.580
N    CHFW CHFW CSZD    2  -2   0   0  -3   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0060  0.0030  0.936
C    CHFW CHFW CSZD    2  -2   0   0  -2   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0030  0.0020  0.665
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
S(1)     DUM1      Z  S(1)     C(2)     Y   R   2  1   1   4  _mm2
O(1)     C(6)      Z  O(1)     N(1)     Y   R   2  2   2   4  _mm2
O(2)     C(7)      X  O(2)     O(3)     Y   R   2  2   3   4  _mz
O(3)     C(7)      X  O(3)     O(2)     Y   R   2  2   3   4  _mz
O(4)     C(11)     X  O(4)     H(4O)    Y   R   2  2   4   4  _mz
O(1W)    DUM2      Z  O(1W)    H(2W)    Y   R   2  2   5   4  _mm2
N(1)     DUM3      Z  N(1)     C(6)     Y   R   2  3   6   4  _3
N(2)     C(10)     X  N(2)     C(9)     Y   R   2  3   7   4  _mz
N(3)     C(10)     Z  N(3)     H(31N)   Y   R   2  3   8   4  _mm2
C(1)     C(2)      X  C(1)     N(1)     Y   R   2  4   9   4  _mz
C(2)     S(1)      X  C(2)     C(1)     Y   R   2  4  10   4  _mz
C(3)     DUM4      Z  C(3)     C(2)     Y   R   2  4  11   4  _mm2
C(4)     N(1)      X  C(4)     H(4A)    Y   R   2  4  12   4  _mz
C(5)     H(5)      Z  C(5)     C(11)    X   R   2  4  13   4  _3my
C(6)     O(1)      X  C(6)     N(1)     Y   R   2  4  14   4  _mz
C(7)     O(2)      X  C(7)     O(3)     Y   R   2  4  15   4  _mz
C(8)     S(1)      X  C(8)     C(9)     Y   R   2  4  16   4  _mz
C(9)     N(2)      X  C(9)     C(8)     Y   R   2  4  17   4  _mz
C(10)    N(3)      X  C(10)    N(2)     Y   R   2  4  18   4  _mz
C(11)    O(4)      X  C(11)    C(5)     Y   R   2  4  19   4  _mz
C(12)    C(11)     Z  C(12)    H(12B)   X   R   2  4  20   4  _3my
H(4O)    O(4)      Z  H(4O)    C(11)    Y   R   2  5  21   4  _6
H(1W)    O(1W)     Z  H(1W)    H(2W)    Y   R   2  5  22   4  _6
H(2W)    O(1W)     Z  H(2W)    H(1W)    Y   R   2  5  22   4  _6
H(2)     N(2)      Z  H(2)     C(10)    Y   R   2  5  23   4  _6
H(31N)   N(3)      Z  H(31N)   C(10)    Y   R   2  5  24   4  _6
H(32N)   N(3)      Z  H(32N)   C(10)    Y   R   2  5  24   4  _6
H(3A)    C(3)      Z  H(3A)    C(2)     Y   R   2  5  25   4  _6
H(3B)    C(3)      Z  H(3B)    C(2)     Y   R   2  5  25   4  _6
H(4A)    C(4)      Z  H(4A)    N(1)     Y   R   2  5  26   4  _6
H(5)     C(5)      Z  H(5)     C(11)    Y   R   2  5  27   4  _6
H(8A)    C(8)      Z  H(8A)    S(1)     Y   R   2  5  28   4  _6
H(8B)    C(8)      Z  H(8B)    S(1)     Y   R   2  5  28   4  _6
H(9A)    C(9)      Z  H(9A)    N(2)     Y   R   2  5  29   4  _6
H(9B)    C(9)      Z  H(9B)    N(2)     Y   R   2  5  29   4  _6
H(10)    C(10)     Z  H(10)    N(3)     Y   R   2  5  30   4  _6
H(11)    C(11)     Z  H(11)    O(4)     Y   R   2  5  31   4  _6
H(12A)   C(12)     Z  H(12A)   C(11)    Y   R   2  5  32   4  _6
H(12B)   C(12)     Z  H(12B)   C(11)    Y   R   2  5  32   4  _6
H(12C)   C(12)     Z  H(12C)   C(11)    Y   R   2  5  32   4  _6
DUM0       0.000000  0.000000  0.000000
DUM1       0.446101  0.573012  0.414877
DUM2       0.581174  0.372599  0.728577
DUM3       0.475620  0.800822  0.531678
DUM4       0.400824  0.758865  0.479736
END ATOM
GROUP2  S(1) O(1) O(2) O(3) O(4) N(1) N(2) N(3) C(1) C(2) C(3)
C(4) C(5) C(6) C(7) C(8) C(9) C(10) C(11) C(12) H(4O)
GROUP2  H(2) H(31N) H(32N) H(3A) H(3B) H(4A) H(5) H(8A) H(8B)
H(9A) H(9B) H(10) H(11) H(12A) H(12B) H(12C)
KEEP CHARGE GROUP2
GROUP3  O(1W) H(1W) H(2W)
KEEP CHARGE GROUP3
!------------------------------------------------------------------------------
!GROUP2   atom1 atom2 ...
KEEP     kappa  1  2  3  4  5
KEEP     charge group1
!KEEP     rigid group1
!RESET    bond C(1) H(1) 1.09 ...
! RESET BOND O(4) H(4O) 0.957510! it was 0.840004 A before.
! RESET BOND O(1W) H(1W) 0.957541! it was 0.870601 A before.
! RESET BOND O(1W) H(2W) 0.957541! it was 0.827399 A before.
! RESET BOND N(2) H(2) 1.005368! it was 0.879996 A before.
! RESET BOND N(3) H(31N) 1.015885! it was 0.879999 A before.
! RESET BOND N(3) H(32N) 1.015885! it was 0.879999 A before.
! RESET BOND C(3) H(3A) 1.094912! it was 0.990003 A before.
! RESET BOND C(3) H(3B) 1.094912! it was 0.989995 A before.
! RESET BOND C(4) H(4A) 1.104450! it was 1.000006 A before.
! RESET BOND C(5) H(5) 1.098120! it was 1.000001 A before.
! RESET BOND C(8) H(8A) 1.091336! it was 0.989997 A before.
! RESET BOND C(8) H(8B) 1.091336! it was 0.989999 A before.
! RESET BOND C(9) H(9A) 1.101773! it was 0.989995 A before.
! RESET BOND C(9) H(9B) 1.101773! it was 0.990000 A before.
! RESET BOND C(10) H(10) 1.097671! it was 0.949998 A before.
! RESET BOND C(11) H(11) 1.102414! it was 0.999999 A before.
! RESET BOND C(12) H(12A) 1.091704! it was 0.980009 A before.
! RESET BOND C(12) H(12B) 1.091704! it was 0.979985 A before.
! RESET BOND C(12) H(12C) 1.091704! it was 0.980000 A before.
! RESET BOND C(12) H(12C) 1.091704! it was 0.980000 A before.

WEIGHT   -2.0 .0 .0 .0 .0 0.3333
!SWAT g 0.00 U 0.00
SKIP      *obs -500. 1.d10  *sigobs 2. 1.d06 sinthl 0. 2.
PRINT    sinthl .0 2.  *obs -500. 15. delta 0. 10. *del% 80 100
extcn 80. 100. *abssc
!EXTCN    *iso aniso *type_1 type_2 type_3 distr_g *distr_l msc_0  msc_1
DMSDA    1.1  1.8
FOUR     fmod1 4 2 0 0  fmod2 -1 2 0 0
!CON      num1 par1/iat1 num2 par2/iat2 ... = num0
!These are riding hydrogen constraints.
CON 1.0 X/5  -1.0 X/22 = 0
CON 1.0 Y/5 -1.0 Y/22 = 0
CON 1.0 Z/5 -1.0 Z/22 = 0! Atom 5 is O(4), atom 22 is H(4O)
CON 1.0 X/6  -1.0 X/23 = 0
CON 1.0 Y/6 -1.0 Y/23 = 0
CON 1.0 Z/6 -1.0 Z/23 = 0! Atom 6 is O(1W), atom 23 is H(1W)
CON 1.0 X/6  -1.0 X/24 = 0
CON 1.0 Y/6 -1.0 Y/24 = 0
CON 1.0 Z/6 -1.0 Z/24 = 0! Atom 6 is O(1W), atom 24 is H(2W)
CON 1.0 X/8  -1.0 X/25 = 0
CON 1.0 Y/8 -1.0 Y/25 = 0
CON 1.0 Z/8 -1.0 Z/25 = 0! Atom 8 is N(2), atom 25 is H(2)
CON 1.0 X/9  -1.0 X/26 = 0
CON 1.0 Y/9 -1.0 Y/26 = 0
CON 1.0 Z/9 -1.0 Z/26 = 0! Atom 9 is N(3), atom 26 is H(31N)
CON 1.0 X/9  -1.0 X/27 = 0
CON 1.0 Y/9 -1.0 Y/27 = 0
CON 1.0 Z/9 -1.0 Z/27 = 0! Atom 9 is N(3), atom 27 is H(32N)
CON 1.0 X/12  -1.0 X/28 = 0
CON 1.0 Y/12 -1.0 Y/28 = 0
CON 1.0 Z/12 -1.0 Z/28 = 0! Atom 12 is C(3), atom 28 is H(3A)
CON 1.0 X/12  -1.0 X/29 = 0
CON 1.0 Y/12 -1.0 Y/29 = 0
CON 1.0 Z/12 -1.0 Z/29 = 0! Atom 12 is C(3), atom 29 is H(3B)
CON 1.0 X/13  -1.0 X/30 = 0
CON 1.0 Y/13 -1.0 Y/30 = 0
CON 1.0 Z/13 -1.0 Z/30 = 0! Atom 13 is C(4), atom 30 is H(4A)
CON 1.0 X/14  -1.0 X/31 = 0
CON 1.0 Y/14 -1.0 Y/31 = 0
CON 1.0 Z/14 -1.0 Z/31 = 0! Atom 14 is C(5), atom 31 is H(5)
CON 1.0 X/17  -1.0 X/32 = 0
CON 1.0 Y/17 -1.0 Y/32 = 0
CON 1.0 Z/17 -1.0 Z/32 = 0! Atom 17 is C(8), atom 32 is H(8A)
CON 1.0 X/17  -1.0 X/33 = 0
CON 1.0 Y/17 -1.0 Y/33 = 0
CON 1.0 Z/17 -1.0 Z/33 = 0! Atom 17 is C(8), atom 33 is H(8B)
CON 1.0 X/18  -1.0 X/34 = 0
CON 1.0 Y/18 -1.0 Y/34 = 0
CON 1.0 Z/18 -1.0 Z/34 = 0! Atom 18 is C(9), atom 34 is H(9A)
CON 1.0 X/18  -1.0 X/35 = 0
CON 1.0 Y/18 -1.0 Y/35 = 0
CON 1.0 Z/18 -1.0 Z/35 = 0! Atom 18 is C(9), atom 35 is H(9B)
CON 1.0 X/19  -1.0 X/36 = 0
CON 1.0 Y/19 -1.0 Y/36 = 0
CON 1.0 Z/19 -1.0 Z/36 = 0! Atom 19 is C(10), atom 36 is H(10)
CON 1.0 X/20  -1.0 X/37 = 0
CON 1.0 Y/20 -1.0 Y/37 = 0
CON 1.0 Z/20 -1.0 Z/37 = 0! Atom 20 is C(11), atom 37 is H(11)
CON 1.0 X/21  -1.0 X/38 = 0
CON 1.0 Y/21 -1.0 Y/38 = 0
CON 1.0 Z/21 -1.0 Z/38 = 0! Atom 21 is C(12), atom 38 is H(12A)
CON 1.0 X/21  -1.0 X/39 = 0
CON 1.0 Y/21 -1.0 Y/39 = 0
CON 1.0 Z/21 -1.0 Z/39 = 0! Atom 21 is C(12), atom 39 is H(12B)
CON 1.0 X/21  -1.0 X/40 = 0
CON 1.0 Y/21 -1.0 Y/40 = 0
CON 1.0 Z/21 -1.0 Z/40 = 0! Atom 21 is C(12), atom 40 is H(12C)

!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
S(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1W)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(5)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(6)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(7)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(8)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(11)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(12)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4O)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(31N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(32N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(5)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(11)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12A)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12B)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12C)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
EXTCN   0000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDFFT
SELECT   *fobs *fmod1 fmod2  snlmin 0. snlmax 2.  sig 3. phase 0.
SELECT   gridsize 0.2 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDFOUR
SELECT   *fobs *fmod1 fmod2 print snlmin 0. snlmax 2.
GRID     *3-points perp cryst
ATOM     label ato(1) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(2) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(3) symm 1 trans 0 0 0 *mark on plot
LIMITS   xmin -2.0 xmax 2.0 nx 50
LIMITS   ymin -2.0 ymax 2.0 ny 50
LIMITS   zmin  0.0 zmax 0.0 nz  1
END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPROP
!
!-----General section-----
!
SIZE     napl 8
MODEL    iam *multipole
! *au will print results in a.u. but input is always given in Ang
SELECT   numdx  esd  au  verbose 1
PROPERTY *rho gradrho d2rho nucpot core valence defden esp ef efg
!
! Define the cluster of atoms to be included:
!CRYSTAL alim [amin] [amax] blim [bmin] [bmax] clim [cmin] [cmax]
!APPLY    symm 1 translations 0 0 0 ato(1) ato(2) ...
!GROUP    ato(1) ato(2) ... (atom label)
!OMIT     1 2 ... 4 -8 (number in atom list)
!
! Parameters for topological analysis:
SELECT   cpcut 1.0d-6 lmax 4  nstep 20  rcut 4.0 
SELECT   scale 0.05  dx 0.001  ds 0.005 
SELECT   rEcrit 0.00001  rNcrit 0.00001
!
! Parameters for the integration routine:
ODESOLVE *rk bs eps 1.D-06 stepi 0.01
QUADINT  iqt 2  Nrad 50  Nang 194  Becke  *Stock
!
! Method for calculation of ESP/EF/EFG
EPFG  EP aMM mMM *EPMM  rCrit1 6.0 rCrit2 15.
! Origin of the coordinate system for molecular moments
ORIGIN  *mass charge geom ucell
!
! Export atomic moments to Orient/MIN16
!EXPORT  *orient *min16 lmax [4] nmol [k] natmol [i=1..k]
!
!------End of General section-----
!
! Atomic/Molecular moments from pseudoatoms :
MULTMOM
!
! Calculate d-orbital populations for transition metals
!D-POP use *Pv *P00
!
! Atomic/Molecular from STOCKHOLDER partitioning:
!STOCKMOM atoms all *unique select ato(1) ato(2) ...
!
! Evaluation of intermolecular interaction energy and lattice energy:
!
!ATATPOT  *EXREP spack  wilcox lj *saptP  saptA
!ATATPOT  *DISPR spack  wilcox lj *saptP  saptA
!ATATPOT   INDUC                   saptP  saptA
!HBONDS   atoH(1) ato(1) rHBOND(1) atoH(2) ato(2) rHBOND(2) ...
!HPOLAR   atoH(1) atoH(2) ....
!
!INTEREN  frag 1  nat1 -nat2 *neutral
!INTEREN  frag 2  nat3 -nat4 *neutral
!INTEREN  EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!LATEN    frag1 1 -10  *neutral
!LATEN    radii  0. 100. 
!LATEN    EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
NUCPROP (*)all (*)selected [n1] [n2] [-n3] ...
!
! Atomic charges fitting electrostatic potential:
!QFIT     grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN ato(1) ato(2) ...
!
! Function plots:
!POINT    x y z
!LINE     ato(1) ato(2)  npts 50
!LINE     points x1 y1 z1 x2 y2 z2 npts 50
!VECPLOT  *labels *zcut 1.2 omitrad 0.2 *vcut 0.8  vscale 1. xytol 0.4
!MAP      atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP      bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CUBE     centre x y z   npts 30  stepsize 0.1
!CUBE     ato(1) ato(2)  npts 20  stepsize 0.1
!CUBE     hirshf xd_iam_mol.grd xd_iam_xtal.grd
!
! Gradient field plots (only for rho and esp functions):
!TRAJPLT  origin atom ato(1)
!TRAJPLT  xaxis  atom ato(2) Xdim1 -3.0 Xdim2 3.0
!TRAJPLT  yaxis  point x y z Ydim1 -3.0 Ydim2 3.0
!TRAJPLT  mark *atoms *labels *bonds *cps *basins *hbonds
!TRAJPLT  params Circle 0.1 ATrad 0.05 CPrad 0.08 CPgrid 0.3 CPlim 1.0d-4
!TRAJPLT  *plot *plane npath 36 *zcut 0.3 *xytol 0.5 *all select ato(1)
!
! Local Source Function (only for rho and esp functions):
!SOURCE   refpoint x y z
!SOURCE   point x y z 
!SOURCE   line  ato(1) ato(2)  npts 50
!SOURCE   map atoms ato(1) ato(2) ato(3) npts 100 stepsize 0.1
!SOURCE   cube ato(1) ato(2) ato(3) npts 20 stepsize 0.1
!
! Topological analysis:
!CPSEARCH bond ato(1) ato(2)
!CPSEARCH bond rmin  1.2 rmax  1.6
!CPSEARCH ring ato(1) ato(2) ...
!CPSEARCH shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH bubble ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH point x y z
!CPSEARCH line vec1 x1 y1 z1  vec2 x2 y2 z2  npts 15
!CPSEARCH start file.cps
!BPATH    ato(1) ato(2) algrithm 2
!MOLGR    *auto level 1 rmin 0.8 rmax 3.5  algrithm 2  profile
!
! Atomic basin integration:
!TOPINT step 0.01 accur 0.001 rmax 8.0 nmax 20
!TOPINT spheres ato(1) r1 ato(2) r2 .....
!TOPINT atoms all *unique select ato(1) ato(2) ...
!
! DFT Energy calculation:
!DFTENERG *run  rCrit 1.D-04
!
END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDGEOM
SELECT   *rmin 0.95 *rmax 1.81  tor *ato *bon *ang loc non *export
END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDVIB
SELECT   temp 100. scale 1. *nlinear linear
MODES    *all frqmin 0. frqmax 1500.
!MODES    include 1 2 3 ...
!MODES    exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE TOPXD
SIZE napl 2000
COMT just a comment for this run
DEBG symeqv deriv check
TRSH eigenvec 1.0d-10 nr 1.D-08
CGEN alim -0.5 1.5 blim -0.5 1.5  clim -0.5 1.5
MPAR  rcut 4.0d0  dstep 5.d-3  au iam esp
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0
Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi
32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav
rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPDF
SELECT   atom atom(1) scale 1.0 orth
CUMORD   second  third  fourth
GRID     3-points *cryst
!ATOM     label atom(2) symm 1 trans 0 0 0
!ATOM     xyz  0. 0. 0.
LIMITS   xmin -0.8  xmax 0.8  nx 51
LIMITS   ymin -0.8  ymax 0.8  ny 51
LIMITS   zmin -0.8  zmax 0.8  nz 51
END  XDPDF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDHKL
SELECT   *merge  zero  remove  crypher
SELECT   export  stlmin 0.0 stlmax 1.1 nbatch -1
INPUT    xd.hkl
END  XDHKL
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDSFR
SELECT  *resol  hklim  hklist  print 100  Uiso 0.0
SELECT  title <title string>
UCELL   30.0 30.0 30.0 90.0 90.0 90.0
WFNFL   file <wfn filename>
INT3D   iqt  1  Nr 70  Nang 590
RESOL   stlmin  0  stlmax 1.1
HKLIM   hmin -10  hmax 10  kmin -10  kmax 10  lmin -10  lmax 10
HKLIST  file <hkl listfile>  maxref -1
EXPORT  *xd  *shelx  crystal  nbatch -1
END  XDSFR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 6.03 (Jul 23 2008)$          16-Mar-03!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   IMI_200  MODEL   4  2  1  0
LIMITS nat    40 ntx  31 lmx  4 nzz  32 nto  0 nsc  20 ntb   5 nov    247
USAGE     40   2  4  32   0   1   0  57   5   4   247   1  10  5
0.042376  0.055774  0.042376  0.055774  0.030560  0.060166
1.924457 0.946E+04
 -2.000000  0.000000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.4461010000   0.5730120000   0.4148770000
   0.5811740000   0.3725990000   0.7285770000
   0.4756200000   0.8008220000   0.5316780000
   0.4008240000   0.7588650000   0.4797360000
S(1)      3 2   42   1  11 2  1  1 4  1   0  0.472977  0.504975
0.455039 1.0000
  0.025112  0.007669  0.023639  0.001478 -0.001117  0.000743
6.2553  0.0000  0.0000  0.0000 -0.0535 -0.0276  0.0000  0.0000
0.1734  0.0000
-0.0841  0.0000  0.0000 -0.1826  0.0000  0.0000  0.0000 -0.0394
0.0000  0.0000
 -0.0582  0.0000  0.0000  0.0000  0.0068  0.0000
O(1)      3 2   15   2   7 2  2  2 4  1   0  0.579886  0.904611
0.651355 1.0000
  0.038500  0.019816  0.027633 -0.011370 -0.011232  0.005137
6.1667  0.0000  0.0000  0.0000 -0.0641  0.0147  0.0000  0.0000
-0.1431  0.0000
0.0197  0.0000  0.0000  0.0105  0.0000  0.0000  0.0000 -0.0078
0.0000  0.0000
  0.0078  0.0000  0.0000  0.0000 -0.0028  0.0000
O(2)      1 2   16   3   4 2  2  3 4  1   0  0.350600  0.677753
0.714916 1.0000
  0.040079  0.018515  0.020984 -0.002524  0.004096  0.002659
6.2959  0.0000 -0.0510 -0.0013  0.0000 -0.0403  0.0000  0.0000
-0.0579 -0.0008
0.0000 -0.0078 -0.0012  0.0000  0.0000  0.0194  0.0015 -0.0022
0.0000  0.0000
  0.0005 -0.0007  0.0000  0.0000  0.0023  0.0009
O(3)      1 2   16   4   3 2  2  3 4  1   0  0.424068  0.514158
0.639582 1.0000
  0.039155  0.010426  0.027057 -0.001686 -0.001386  0.004342
6.2959  0.0000 -0.0510 -0.0013  0.0000 -0.0403  0.0000  0.0000
-0.0579 -0.0008
0.0000 -0.0078 -0.0012  0.0000  0.0000  0.0194  0.0015 -0.0022
0.0000  0.0000
  0.0005 -0.0007  0.0000  0.0000  0.0023  0.0009
O(4)      1 2   20   5  22 2  2  4 4  1   0  0.434940  1.132047
0.405688 1.0000
  0.028302  0.016702  0.037565 -0.005207 -0.003200  0.011615
6.1708  0.0000 -0.0472 -0.0762  0.0000  0.1056  0.0000  0.0000
-0.0242  0.0425
0.0000 -0.0099 -0.0164  0.0000  0.0000  0.0479 -0.0146  0.0053
0.0000  0.0000
  0.0022  0.0001  0.0000  0.0000  0.0115  0.0128
O(1W)     3 2   43   6  24 2  2  5 4  1   0  0.688799  0.403269
0.707428 1.0000
  0.025365  0.015961  0.036752 -0.003737  0.001988  0.001174
5.9644  0.0000  0.0000  0.0000 -0.1065 -0.0136  0.0000  0.0000
0.1110  0.0000
-0.0338  0.0000  0.0000 -0.0504  0.0000  0.0000  0.0000 -0.0153
0.0000  0.0000
 -0.0186  0.0000  0.0000  0.0000  0.0015  0.0000
N(1)      3 2   44   7  15 2  3  6 4  1   0  0.373064  0.821732
0.562469 1.0000
  0.019480  0.009719  0.020595  0.000109 -0.000166  0.001221
5.2269  0.0000  0.0000  0.0000 -0.0844  0.1204  0.0000  0.0000
0.0000  0.0000
-0.0560  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1093 -0.0162
0.0000  0.0000
  0.0000  0.0000  0.0000 -0.0286  0.0000  0.0000
N(2)      1 2   19   8  18 2  3  7 4  1   0  0.688584  0.387226
0.288755 1.0000
  0.026824  0.012804  0.032406  0.002408  0.000474 -0.002248
5.0564  0.0000 -0.0025  0.0189  0.0000  0.0790  0.0000  0.0000
-0.0053 -0.0055
0.0000 -0.0113  0.0022  0.0000  0.0000  0.1178  0.0002  0.0041
0.0000  0.0000
  0.0010 -0.0034  0.0000  0.0000  0.0014 -0.0067
N(3)      3 2   19   9  26 2  3  8 4  1   0  0.730653  0.185065
0.322537 1.0000
  0.028784  0.014328  0.035489  0.004964  0.001879  0.001639
4.8012  0.0000  0.0000  0.0000  0.0240 -0.0191  0.0000  0.0000
0.0366  0.0000
0.0953  0.0000  0.0000  0.0964  0.0000  0.0000  0.0000 -0.0074
0.0000  0.0000
 -0.0009  0.0000  0.0000  0.0000  0.0055  0.0000
C(1)      1 2   11  10   7 2  4  9 4  1   0  0.397094  0.692740
0.564310 1.0000
  0.020350  0.012155  0.015761 -0.000527 -0.000213  0.000702
4.0545  0.0000  0.0785 -0.0266  0.0000 -0.1713  0.0000  0.0000
0.0715  0.0264
0.0000  0.0656 -0.0033  0.0000  0.0000  0.2421  0.0068 -0.0003
0.0000  0.0000
  0.0246 -0.0075  0.0000  0.0000 -0.0372  0.0102
C(2)      1 2    1  11  10 2  4 10 4  1   0  0.430016  0.653009
0.482691 1.0000
  0.020103  0.008720  0.016994 -0.000553 -0.000830  0.002425
4.0954  0.0000 -0.0589  0.0489  0.0000 -0.1527  0.0000  0.0000
-0.0641 -0.0574
0.0000 -0.0181  0.0563  0.0000  0.0000  0.1923  0.0616 -0.0093
0.0000  0.0000
  0.0056 -0.0231  0.0000  0.0000  0.0043 -0.0142
C(3)      3 2   45  12  11 2  4 11 4  1   0  0.433813  0.755249
0.416573 1.0000
  0.028523  0.008552  0.019229  0.001449  0.000120  0.002332
3.8559  0.0000  0.0000  0.0000  0.0249 -0.0019  0.0000  0.0000
-0.0087  0.0000
-0.0144  0.0000  0.0000 -0.2667  0.0000  0.0000  0.0000 -0.0525
0.0000  0.0000
  0.0063  0.0000  0.0000  0.0000  0.0354  0.0000
C(4)      1 2    7  13  30 2  4 12 4  1   0  0.374962  0.863990
0.470092 1.0000
  0.018809  0.009496  0.022671 -0.001857  0.000905  0.002669
3.9417  0.0000 -0.0243 -0.0189  0.0000  0.0365  0.0000  0.0000
-0.0264  0.0102
0.0000 -0.1425 -0.1851  0.0000  0.0000  0.1750 -0.0277  0.0271
0.0000  0.0000
 -0.0352  0.0621  0.0000  0.0000  0.0227  0.0183
C(5)      3 1   31  14  20 2  4 13 4  1   0  0.499462  0.963516
0.497182 1.0000
  0.022927  0.008902  0.021712  0.000616 -0.000739 -0.001147
3.9548  0.0000  0.0000  0.0000 -0.0244 -0.0121  0.0000  0.0000
0.0000  0.0000
0.2103  0.0000  0.0000  0.0000  0.0000  0.1882  0.0000  0.0389
0.0000  0.0000
  0.0000  0.0000 -0.0560  0.0000  0.0000  0.0000
C(6)      1 2    2  15   7 2  4 14 4  1   0  0.498864  0.899786
0.586046 1.0000
  0.021486  0.011987  0.021122 -0.001280 -0.002143  0.001303
3.9481  0.0000  0.0634 -0.0147  0.0000 -0.2406  0.0000  0.0000
0.0997  0.0191
0.0000  0.0255 -0.0009  0.0000  0.0000  0.2829 -0.0094  0.0012
0.0000  0.0000
 -0.0022 -0.0030  0.0000  0.0000 -0.0803  0.0305
C(7)      1 2    3  16   4 2  4 15 4  1   0  0.389181  0.625233
0.646811 1.0000
  0.022962  0.015154  0.016183 -0.002875  0.000881  0.002961
3.7370  0.0000  0.0156  0.0314  0.0000 -0.2286  0.0000  0.0000
0.0565 -0.0703
0.0000  0.0035  0.0125  0.0000  0.0000  0.2736  0.0691  0.0110
0.0000  0.0000
  0.0097 -0.0064  0.0000  0.0000 -0.0075 -0.0372
C(8)      1 2    1  17  18 2  4 16 4  1   0  0.455914  0.509960
0.337540 1.0000
  0.030808  0.010875  0.027201  0.010008  0.001601 -0.002176
3.8161  0.0000 -0.0049  0.0239  0.0000  0.0160  0.0000  0.0000
-0.0496 -0.0133
0.0000 -0.1011 -0.1687  0.0000  0.0000  0.1381 -0.0465  0.0018
0.0000  0.0000
 -0.0134  0.0496  0.0000  0.0000  0.0121  0.0086
C(9)      1 2    8  18  17 2  4 17 4  1   0  0.512113  0.390057
0.299561 1.0000
  0.022484  0.017742  0.031762  0.001033  0.000968 -0.009509
3.6850  0.0000 -0.0102  0.0309  0.0000  0.0037  0.0000  0.0000
-0.0352 -0.0148
0.0000 -0.1121 -0.1511  0.0000  0.0000  0.1728 -0.0445  0.0030
0.0000  0.0000
 -0.0112  0.0441  0.0000  0.0000  0.0445  0.0279
C(10)     1 2    9  19   8 2  4 18 4  1   0  0.780811  0.291354
0.295998 1.0000
  0.023263  0.019394  0.027291  0.002964  0.003262  0.000016
3.8420  0.0000  0.0067  0.0008  0.0000 -0.2392  0.0000  0.0000
0.0049 -0.0081
0.0000  0.0111  0.0146  0.0000  0.0000  0.2674  0.0301  0.0129
0.0000  0.0000
  0.0088 -0.0214  0.0000  0.0000 -0.0043  0.0093
C(11)     1 2    5  20  14 2  4 19 4  1   0  0.443085  1.094376
0.494223 1.0000
  0.021937  0.007590  0.029369  0.000040  0.002001  0.000712
3.9016  0.0000 -0.0552  0.0090  0.0000  0.0436  0.0000  0.0000
-0.0707 -0.0020
0.0000 -0.1443 -0.1926  0.0000  0.0000  0.1947 -0.0316  0.0284
0.0000  0.0000
 -0.0443  0.0696  0.0000  0.0000  0.0410  0.0239
C(12)     3 1   20  21  39 2  4 20 4  1   0  0.563349  1.174471
0.541572 1.0000
  0.032022  0.013441  0.036681 -0.004477  0.000810  0.000382
3.7027  0.0000  0.0000  0.0000  0.0260  0.0076  0.0000  0.0000
0.0000  0.0000
0.2032  0.0000  0.0000  0.0000  0.0000  0.1485  0.0000  0.0224
0.0000  0.0000
  0.0000  0.0000 -0.0508  0.0000  0.0000  0.0000
H(4O)     3 2    5  22  20 2  5 21 4  1   0  0.333345  1.107818
0.380664 1.0000
  0.016091  0.022012  0.010506 -0.007506 -0.003600  0.002539
0.8995  0.0000  0.0000  0.0000  0.1959  0.1008  0.0000  0.0000
0.0000  0.0000
0.0357  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0131
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W)     3 2    6  23  24 2  5 22 4  1   0  0.582151  0.429825
0.691225 1.0000
  0.008696  0.030957  0.037339 -0.000870  0.001299  0.003911
1.0178  0.0000  0.0000  0.0000  0.2094  0.1097  0.0000  0.0000
0.0000  0.0000
0.0432  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0044
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2W)     3 2    6  24  23 2  5 22 4  1   0  0.675106  0.339681
0.748889 1.0000
  0.016536  0.028331  0.035442 -0.006117  0.008436  0.014145
1.0178  0.0000  0.0000  0.0000  0.2094  0.1097  0.0000  0.0000
0.0000  0.0000
0.0432  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0044
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2)      3 2    8  25  19 2  5 23 4  1   0  0.744392  0.465413
0.274911 1.0000
  0.057236  0.023954  0.053445 -0.003611  0.016508  0.002043
0.9447  0.0000  0.0000  0.0000  0.1918  0.0994  0.0000  0.0000
0.0000  0.0000
0.0443  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0137
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(31N)    3 2    9  26  19 2  5 24 4  1   0  0.612527  0.172896
0.339977 1.0000
  0.012911  0.024924  0.036535  0.005535  0.003200  0.000388
0.8046  0.0000  0.0000  0.0000  0.1937  0.1011  0.0000  0.0000
0.0000  0.0000
0.0421  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0178
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(32N)    3 2    9  27  19 2  5 24 4  1   0  0.810240  0.115283
0.325904 1.0000
  0.009623  0.020977  0.035427  0.002181  0.001509  0.002510
0.8046  0.0000  0.0000  0.0000  0.1937  0.1011  0.0000  0.0000
0.0000  0.0000
0.0421  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0178
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3A)     3 2   12  28  11 2  5 25 4  1   0  0.351764  0.737107
0.361897 1.0000
  0.048330  0.025526  0.018700  0.005187 -0.009526 -0.004969
1.0401  0.0000  0.0000  0.0000  0.1492  0.0633  0.0000  0.0000
0.0000  0.0000
0.0139  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0136
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3B)     3 2   12  29  11 2  5 25 4  1   0  0.557090  0.769312
0.391472 1.0000
  0.037605  0.027932  0.027458 -0.001405  0.012288  0.001193
1.0401  0.0000  0.0000  0.0000  0.1492  0.0633  0.0000  0.0000
0.0000  0.0000
0.0139  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0136
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4A)     3 2   13  30   7 2  5 26 4  1   0  0.257053  0.900286
0.447670 1.0000
  0.027879  0.022797  0.024602  0.001712 -0.006683 -0.002310
1.0546  0.0000  0.0000  0.0000  0.1423  0.0644  0.0000  0.0000
0.0000  0.0000
0.0167  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0112
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(5)      3 2   14  31  20 2  5 27 4  1   0  0.616608  0.952075
0.463748 1.0000
  0.024880  0.028804  0.028025  0.004051  0.006535  0.001884
1.0603  0.0000  0.0000  0.0000  0.1510  0.0712  0.0000  0.0000
0.0000  0.0000
0.0192  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0140
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8A)     3 2   17  32   1 2  5 28 4  1   0  0.329918  0.527091
0.318773 1.0000
  0.037762  0.035504  0.033790  0.020668 -0.008973 -0.008285
1.0529  0.0000  0.0000  0.0000  0.1667  0.0821  0.0000  0.0000
0.0000  0.0000
0.0226  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0220
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8B)     3 2   17  33   1 2  5 28 4  1   0  0.531352  0.582463
0.311693 1.0000
  0.053513  0.024228  0.027606  0.004371  0.008248  0.001454
1.0529  0.0000  0.0000  0.0000  0.1667  0.0821  0.0000  0.0000
0.0000  0.0000
0.0226  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0220
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9A)     3 2   18  34   8 2  5 29 4  1   0  0.474225  0.316991
0.343641 1.0000
  0.032213  0.023513  0.143953  0.006311  0.024781  0.010810
1.1030  0.0000  0.0000  0.0000  0.1616  0.0779  0.0000  0.0000
0.0000  0.0000
0.0291  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9B)     3 2   18  35   8 2  5 29 4  1   0  0.453347  0.375112
0.235925 1.0000
  0.072670  0.088310  0.089045  0.057994 -0.052019 -0.071526
1.1030  0.0000  0.0000  0.0000  0.1616  0.0779  0.0000  0.0000
0.0000  0.0000
0.0291  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10)     3 2   19  36   9 2  5 30 4  1   0  0.909437  0.300383
0.277826 1.0000
  0.018994  0.042620  0.048394 -0.000300  0.010255 -0.000691
1.0273  0.0000  0.0000  0.0000  0.1494  0.0649  0.0000  0.0000
0.0000  0.0000
0.0188  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0089
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(11)     3 2   20  37   5 2  5 31 4  1   0  0.321987  1.102385
0.524603 1.0000
  0.018841  0.027142  0.019636 -0.000024  0.003351  0.001659
1.0383  0.0000  0.0000  0.0000  0.1296  0.0503  0.0000  0.0000
0.0000  0.0000
0.0019  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0259
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12A)    3 2   21  38  20 2  5 32 4  1   0  0.679802  1.173054
0.507333 1.0000
  0.023536  0.043190  0.032674 -0.011537 -0.003862  0.003769
1.0569  0.0000  0.0000  0.0000  0.1557  0.0633  0.0000  0.0000
0.0000  0.0000
0.0148  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0088
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12B)    3 2   21  39  20 2  5 32 4  1   0  0.580402  1.142388
0.608204 1.0000
  0.040386  0.036867  0.017912 -0.006611 -0.011187  0.002288
1.0569  0.0000  0.0000  0.0000  0.1557  0.0633  0.0000  0.0000
0.0000  0.0000
0.0148  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0088
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12C)    3 2   21  40  20 2  5 32 4  1   0  0.516236  1.266282
0.542907 1.0000
  0.046551  0.019095  0.040582 -0.002649 -0.012391 -0.002956
1.0569  0.0000  0.0000  0.0000  0.1557  0.0633  0.0000  0.0000
0.0000  0.0000
0.0148  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0088
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  0.998060  0.898385  0.898385  0.898385  0.898385  0.898385
  2  0.999946  1.136013  1.136013  1.136013  1.136013  1.136013
  2  0.990199  1.219680  1.219680  1.219680  1.219680  1.219680
  2  0.997116  1.162685  1.162685  1.162685  1.162685  1.162685
  2  1.002876  1.097618  1.097618  1.097618  1.097618  1.097618
  3  0.997949  1.074478  1.074478  1.074478  1.074478  1.074478
  3  1.007046  1.088904  1.088904  1.088904  1.088904  1.088904
  3  1.015751  1.031160  1.031160  1.031160  1.031160  1.031160
  4  1.021625  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.017028  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.028652  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020959  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.021983  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.028726  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.034572  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.028745  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.037443  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.037136  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.023412  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.037326  1.000000  1.000000  1.000000  1.000000  1.000000
  5  1.139391  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.094081  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.135093  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.168385  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.117104  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113767  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.107252  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.106133  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.097636  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.119383  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.106059  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.108243  1.200000  1.200000  1.200000  1.200000  1.200000
0.0000E+00 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
0.0000E+00
 0.0000E+00
 0.632735E+00

;

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.083
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.042
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_abs_structure_details 
;
Flack x determined using 1024 quotients 
[(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta 
Cryst. B69 (2013) 249-259). 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.924
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.06
_refine_ls_weighting_details     
;
calc w2 = 1/[s²(Fo²)] 
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
'Aspherical scattering factors were used in refinement'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2722
_reflns_number_total             3113
_reflns_threshold_expression     'I > 2σ(I)'
_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 -X,1/2+Y,1/2-Z
4 1/2+X,1/2-Y,-Z

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_symmetry_multiplicity
S(1) S 0.47298(8) 0.50497(6) 0.45504(4) 0.019 Uani 1 4
O(1) O 0.5799(2) 0.90461(16) 0.65136(11) 0.029 Uani 1 4
O(2) O 0.3506(2) 0.67775(15) 0.71492(11) 0.027 Uani 1 4
O(3) O 0.4241(2) 0.51416(16) 0.63958(10) 0.026 Uani 1 4
O(4) O 0.4349(2) 1.13205(14) 0.40569(11) 0.028 Uani 1 4
O(1W) O 0.6888(2) 0.40327(14) 0.70743(11) 0.026 Uani 1 4
N(1) N 0.3731(3) 0.82173(18) 0.56247(12) 0.017 Uani 1 4
N(2) N 0.6886(3) 0.38723(18) 0.28875(14) 0.024 Uani 1 4
N(3) N 0.7307(3) 0.1851(2) 0.32254(14) 0.026 Uani 1 4
C(1) C 0.3971(3) 0.6927(2) 0.56431(15) 0.016 Uani 1 4
C(2) C 0.4300(3) 0.6530(2) 0.48269(15) 0.015 Uani 1 4
C(3) C 0.4338(3) 0.7552(2) 0.41657(15) 0.019 Uani 1 4
C(4) C 0.3750(3) 0.8640(2) 0.47009(15) 0.017 Uani 1 4
C(5) C 0.4995(3) 0.9635(2) 0.49718(15) 0.018 Uani 1 4
C(6) C 0.4989(3) 0.8998(2) 0.58605(16) 0.018 Uani 1 4
C(7) C 0.3892(3) 0.6252(3) 0.64681(16) 0.018 Uani 1 4
C(8) C 0.4559(3) 0.5100(2) 0.33754(14) 0.023 Uani 1 4
C(9) C 0.5121(3) 0.3901(2) 0.29956(16) 0.024 Uani 1 4
C(10) C 0.7808(3) 0.2914(2) 0.29600(17) 0.023 Uani 1 4
C(11) C 0.4431(3) 1.0944(2) 0.49422(16) 0.02 Uani 1 4
C(12) C 0.5633(3) 1.1745(2) 0.54157(18) 0.027 Uani 1 4
H(4O) H 0.3333 1.1078 0.3807 0.016 Uani 1 4
H(1W) H 0.5822 0.4298 0.6912 0.026 Uani 1 4
H(2W) H 0.6751 0.3397 0.7489 0.027 Uani 1 4
H(2) H 0.7444 0.4654 0.2749 0.045 Uani 1 4
H(31N) H 0.6125 0.1729 0.3400 0.025 Uani 1 4
H(32N) H 0.8102 0.1153 0.3259 0.022 Uani 1 4
H(3A) H 0.3518 0.7371 0.3619 0.031 Uani 1 4
H(3B) H 0.5571 0.7693 0.3915 0.031 Uani 1 4
H(4A) H 0.2571 0.9003 0.4477 0.025 Uani 1 4
H(5) H 0.6166 0.9521 0.4637 0.027 Uani 1 4
H(8A) H 0.3299 0.5271 0.3188 0.036 Uani 1 4
H(8B) H 0.5314 0.5825 0.3117 0.035 Uani 1 4
H(9A) H 0.4742 0.3170 0.3436 0.067 Uani 1 4
H(9B) H 0.4533 0.3751 0.2359 0.083 Uani 1 4
H(10) H 0.9094 0.3004 0.2778 0.037 Uani 1 4
H(11) H 0.3220 1.1024 0.5246 0.022 Uani 1 4
H(12A) H 0.6798 1.1731 0.5073 0.033 Uani 1 4
H(12B) H 0.5804 1.1424 0.6082 0.032 Uani 1 4
H(12C) H 0.5162 1.2663 0.5429 0.035 Uani 1 4


loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) DUM1 Z S(1) C(2) Y
O(1) C(6) Z O(1) N(1) Y
O(2) C(7) X O(2) O(3) Y
O(3) C(7) X O(3) O(2) Y
O(4) C(11) X O(4) H(4O) Y
O(1W) DUM2 Z O(1W) H(2W) Y
N(1) DUM3 Z N(1) C(6) Y
N(2) C(10) X N(2) C(9) Y
N(3) C(10) Z N(3) H(31N) Y
C(1) C(2) X C(1) N(1) Y
C(2) S(1) X C(2) C(1) Y
C(3) DUM4 Z C(3) C(2) Y
C(4) N(1) X C(4) H(4A) Y
C(5) H(5) Z C(5) C(11) X
C(6) O(1) X C(6) N(1) Y
C(7) O(2) X C(7) O(3) Y
C(8) S(1) X C(8) C(9) Y
C(9) N(2) X C(9) C(8) Y
C(10) N(3) X C(10) N(2) Y
C(11) O(4) X C(11) C(5) Y
C(12) C(11) Z C(12) H(12B) X
H(4O) O(4) Z H(4O) C(11) Y
H(1W) O(1W) Z H(1W) H(2W) Y
H(2W) O(1W) Z H(2W) H(1W) Y
H(2) N(2) Z H(2) C(10) Y
H(31N) N(3) Z H(31N) C(10) Y
H(32N) N(3) Z H(32N) C(10) Y
H(3A) C(3) Z H(3A) C(2) Y
H(3B) C(3) Z H(3B) C(2) Y
H(4A) C(4) Z H(4A) N(1) Y
H(5) C(5) Z H(5) C(11) Y
H(8A) C(8) Z H(8A) S(1) Y
H(8B) C(8) Z H(8B) S(1) Y
H(9A) C(9) Z H(9A) N(2) Y
H(9B) C(9) Z H(9B) N(2) Y
H(10) C(10) Z H(10) N(3) Y
H(11) C(11) Z H(11) O(4) Y
H(12A) C(12) Z H(12A) C(11) Y
H(12B) C(12) Z H(12B) C(11) Y
H(12C) C(12) Z H(12C) C(11) Y

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(2) 1.736(2) 1_555 1_555 yes
S(1) C(8) 1.809(2) 1_555 1_555 yes
O(1) C(6) 1.204(3) 1_555 1_555 yes
O(2) C(7) 1.238(3) 1_555 1_555 yes
O(3) C(7) 1.272(3) 1_555 1_555 yes
O(3) H(1W) 1.787(2) 1_555 1_555 yes
O(3) H(32N) 1.796(3) 1_555 4_456 yes
O(4) C(11) 1.423(3) 1_555 1_555 yes
O(4) H(4O) 0.9575 1_555 1_555 yes
O(1W) H(4O) 1.803(2) 1_555 4_566 yes
O(1W) H(1W) 0.9575 1_555 1_555 yes
O(1W) H(2W) 0.9575 1_555 1_555 yes
N(1) C(1) 1.448(3) 1_555 1_555 yes
N(1) C(4) 1.493(3) 1_555 1_555 yes
N(1) C(6) 1.397(3) 1_555 1_555 yes
N(2) C(9) 1.460(3) 1_555 1_555 yes
N(2) C(10) 1.312(3) 1_555 1_555 yes
N(2) H(2) 1.0054 1_555 1_555 yes
N(3) C(10) 1.316(3) 1_555 1_555 yes
N(3) H(31N) 1.0159 1_555 1_555 yes
N(3) H(32N) 1.0159 1_555 1_555 yes
C(1) C(2) 1.355(3) 1_555 1_555 yes
C(1) C(7) 1.473(3) 1_555 1_555 yes
C(2) C(3) 1.524(3) 1_555 1_555 yes
C(3) C(4) 1.539(3) 1_555 1_555 yes
C(3) H(3A) 1.0949 1_555 1_555 yes
C(3) H(3B) 1.0949 1_555 1_555 yes
C(4) C(5) 1.563(3) 1_555 1_555 yes
C(4) H(4A) 1.1044 1_555 1_555 yes
C(5) C(6) 1.536(3) 1_555 1_555 yes
C(5) C(11) 1.527(3) 1_555 1_555 yes
C(5) H(5) 1.0981 1_555 1_555 yes
C(8) C(9) 1.526(3) 1_555 1_555 yes
C(8) H(8A) 1.0913 1_555 1_555 yes
C(8) H(8B) 1.0913 1_555 1_555 yes
C(9) H(9A) 1.1018 1_555 1_555 yes
C(9) H(9B) 1.1018 1_555 1_555 yes
C(10) H(10) 1.0977 1_555 1_555 yes
C(11) C(12) 1.516(3) 1_555 1_555 yes
C(11) H(11) 1.1024 1_555 1_555 yes
C(12) H(12A) 1.0917 1_555 1_555 yes
C(12) H(12B) 1.0917 1_555 1_555 yes
C(12) H(12C) 1.0917 1_555 1_555 yes
H(1W) H(2W) 1.53951244(2) 1_555 1_555 yes
H(31N) H(32N) 1.75957318(4) 1_555 1_555 yes
H(3A) H(3B) 1.78340869(4) 1_555 1_555 yes
H(8A) H(8B) 1.76925801(4) 1_555 1_555 yes
H(9A) H(9B) 1.78263098(5) 1_555 1_555 yes
H(12A) H(12B) 1.78275084(4) 1_555 1_555 yes
H(12A) H(12C) 1.78274684(5) 1_555 1_555 yes
H(12B) H(12C) 1.78274346(5) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(2) S(1) C(8) 101.47(12) 1_555 1_555 1_555 yes
C(1) N(1) C(4) 109.19(18) 1_555 1_555 1_555 yes
C(1) N(1) C(6) 120.6(2) 1_555 1_555 1_555 yes
C(4) N(1) C(6) 92.44(18) 1_555 1_555 1_555 yes
C(9) N(2) C(10) 125.6(2) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 109.4(2) 1_555 1_555 1_555 yes
N(1) C(1) C(7) 121.0(2) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 129.6(2) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 125.13(19) 1_555 1_555 1_555 yes
S(1) C(2) C(3) 122.70(17) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 112.1(2) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 102.95(18) 1_555 1_555 1_555 yes
N(1) C(4) C(3) 105.22(18) 1_555 1_555 1_555 yes
N(1) C(4) C(5) 88.69(17) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119.5(2) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 84.69(17) 1_555 1_555 1_555 yes
C(4) C(5) C(11) 117.9(2) 1_555 1_555 1_555 yes
C(6) C(5) C(11) 117.7(2) 1_555 1_555 1_555 yes
O(1) C(6) N(1) 130.7(2) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 135.7(2) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 93.38(19) 1_555 1_555 1_555 yes
O(2) C(7) O(3) 126.1(2) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 119.8(2) 1_555 1_555 1_555 yes
O(3) C(7) C(1) 114.2(2) 1_555 1_555 1_555 yes
S(1) C(8) C(9) 109.28(17) 1_555 1_555 1_555 yes
N(2) C(9) C(8) 111.3(2) 1_555 1_555 1_555 yes
N(2) C(10) N(3) 125.1(3) 1_555 1_555 1_555 yes
O(4) C(11) C(5) 108.84(19) 1_555 1_555 1_555 yes
O(4) C(11) C(12) 108.4(2) 1_555 1_555 1_555 yes
C(5) C(11) C(12) 110.3(2) 1_555 1_555 1_555 yes



_chemical_name_systematic        'Imipenem monohydrate'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_11K
_database_code_depnum_ccdc_archive 'CCDC 2014114'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Novartis Pharma, Basel, Switzerland
Germany
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'Invariom modelling (Acta Cryst. A61, 314--320)'
O O 0.0110 0.0060 'Invariom modelling (Acta Cryst. A61, 314--320)'
N N 0.0060 0.0030 'Invariom modelling (Acta Cryst. A61, 314--320)'
C C 0.0030 0.0020 'Invariom modelling (Acta Cryst. A61, 314--320)'
H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)'

_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '17-Mar-03 T12:04:31-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.184(9)
_cell_length_b                   11.092(9)
_cell_length_c                   15.296(8)
_cell_measurement_reflns_used    10445
_cell_measurement_temperature    11K(2)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      1.5
_cell_volume                     1389(2)
_chemical_formula_sum            'C12 H19 N3 O5 S'
_chemical_formula_weight         317.36
_chemical_absolute_configuration ad
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  
;
Dittrich et al, (2013)
Volkov et al, (2006)
;

_diffrn_ambient_temperature      11K(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'PETRA III Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4769
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4198
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        16.627
_diffrn_reflns_theta_max         19.889
_diffrn_reflns_theta_min         1.522
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS version 2016/1 (G. M. Sheldrick, 2016)
;
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6497
_exptl_crystal_F_000             672
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.0045
_exptl_crystal_size_min          0.0011
_iucr_instruction_details        
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 6.03 (Jul 23 2008)$             08-Mar-03!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE MERG    
CELL      8.1840   11.0920   15.2960    90.000    90.000    90.000
WAVE     0.47690
CELLSD    0.0090    0.0090    0.0080     0.000     0.000     0.000
LATT  A P
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
BANK VM 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDLSM
SELECT  *model 4 2 1 0 based_on F^2 test 
SELECT  cycle 10 dampk 1. cmin 0.6 cmax 1. eigcut 1.d-09 convcrit 0.0
SAVE  deriv lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F
5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
S    CHFW CHFW CSZD    2   2  -2   0   6  -4   0   0   0   0
0   0   0   0   0   0   0   0  0.1250  0.1230  0.285
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0110  0.0060  0.580
N    CHFW CHFW CSZD    2  -2   0   0  -3   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0060  0.0030  0.936
C    CHFW CHFW CSZD    2  -2   0   0  -2   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0030  0.0020  0.665
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
S(1)     DUM1      Z  S(1)     C(2)     Y   R   2  1   1   4  _mm2
O(1)     C(6)      Z  O(1)     N(1)     Y   R   2  2   2   4  _mm2
O(2)     C(7)      X  O(2)     O(3)     Y   R   2  2   3   4  _mz
O(3)     C(7)      X  O(3)     O(2)     Y   R   2  2   3   4  _mz
O(4)     C(11)     X  O(4)     H(4O)    Y   R   2  2   4   4  _mz
O(1W)    DUM2      Z  O(1W)    H(2W)    Y   R   2  2   5   4  _mm2
N(1)     DUM3      Z  N(1)     C(6)     Y   R   2  3   6   4  _3
N(2A)    C(10A)    X  N(2A)    C(10B)   Y   R   2  3   7   4  _mz
N(3A)    C(10A)    Z  N(3A)    H(10B)   Y   R   2  3   8   4  _mm2
N(2B)    C(10A)    X  N(2B)    C(10B)   Y   R   2  3   9   4  _mz
N(3B)    C(10B)    Z  N(3B)    H(3ND)   Y   R   2  3  10   4  _mm2
C(1)     C(2)      X  C(1)     N(1)     Y   R   2  4  11   4  _mz
C(2)     S(1)      X  C(2)     C(1)     Y   R   2  4  12   4  _mz
C(3)     DUM4      Z  C(3)     C(2)     Y   R   2  4  13   4  _mm2
C(4)     N(1)      X  C(4)     H(4)     Y   R   2  4  14   4  _mz
C(5)     H(5)      Z  C(5)     C(11)    X   R   2  4  15   4  _3my
C(6)     O(1)      X  C(6)     N(1)     Y   R   2  4  16   4  _mz
C(8)     S(1)      X  C(8)     C(9A)    Y   R   2  4  17   4  _mz
C(7)     O(2)      X  C(7)     O(3)     Y   R   2  4  18   4  _mz
C(12)    C(11)     Z  C(12)    H(12B)   X   R   2  4  19   4  _3my
C(11)    O(4)      X  C(11)    C(12)    Y   R   2  4  20   4  _mz
C(9A)    N(2B)     X  C(9A)    C(8)     Y   R   2  4  21   4  _mz
C(10A)   N(2B)     X  C(10A)   N(3A)    Y   R   2  4  22   4  _mz
C(9B)    N(2B)     X  C(9B)    C(8)     Y   R   2  4  21   4  _mz
C(10B)   N(3B)     X  C(10B)   N(2B)    Y   R   2  4  22   4  _mz
H(3B)    C(3)      Z  H(3B)    C(2)     Y   R   1  5  23   4  _6
H(3A)    C(3)      Z  H(3A)    C(2)     Y   R   1  5  23   4  _6
H(4O)    O(4)      Z  H(4O)    C(11)    Y   R   1  5  24   4  _6
H(4)     C(4)      Z  H(4)     N(1)     Y   R   1  5  25   4  _6
H(5)     C(5)      Z  H(5)     C(11)    Y   R   1  5  26   4  _6
H(8A)    C(8)      Z  H(8A)    H(8B)    Y   R   1  5  27   4  _6
H(8B)    C(8)      Z  H(8B)    H(8A)    Y   R   1  5  27   4  _6
H(12A)   C(12)     Z  H(12A)   C(11)    Y   R   1  5  28   4  _6
H(12B)   C(12)     Z  H(12B)   C(11)    Y   R   1  5  28   4  _6
H(12C)   C(12)     Z  H(12C)   C(11)    Y   R   1  5  28   4  _6
H(11)    C(11)     Z  H(11)    O(4)     Y   R   1  5  29   4  _6
H(9A)    C(9A)     Z  H(9A)    H(9C)    Y   R   1  5  30   4  _6
H(9B)    C(9A)     Z  H(9B)    H(9C)    Y   R   1  5  30   4  _6
H(2N)    N(2A)     Z  H(2N)    C(10A)   Y   R   1  5  31   4  _6
H(10A)   C(10A)    Z  H(10A)   N(3B)    Y   R   1  5  32   4  _6
H(3NA)   N(3A)     Z  H(3NA)   C(10B)   Y   R   1  5  33   4  _6
H(3NB)   N(3A)     Z  H(3NB)   N(3B)    Y   R   1  5  33   4  _6
H(9C)    C(9A)     Z  H(9C)    H(9D)    Y   R   1  5  30   4  _6
H(9D)    C(9A)     Z  H(9D)    H(9C)    Y   R   1  5  30   4  _6
H(2B)    H(2N)     Z  H(2B)    N(2A)    Y   R   1  5  31   4  _6
H(10B)   H(3NA)    Z  H(10B)   N(3A)    Y   R   1  5  32   4  _6
H(3NC)   H(10A)    Z  H(3NC)   N(3B)    Y   R   1  5  34   4  _6
H(3ND)   H(3NB)    Z  H(3ND)   N(3B)    Y   R   1  5  34   4  _6
H(1W)    O(1W)     Z  H(1W)    H(2W)    Y   R   1  5  35   4  _6
H(2W)    O(1W)     Z  H(2W)    H(1W)    Y   R   1  5  35   4  _6
DUM0      0.0000  0.0000  0.0000
DUM1       0.443930  0.575196  0.414460
DUM2       0.579715  0.368964  0.724860
DUM3       0.472551  0.802631  0.531773
DUM4       0.397623  0.761148  0.479939
END ATOM
GROUP2  S(1) O(1) O(2) O(3) O(4) N(1) N(2A) N(3A) N(2B) N(3B)
C(1) C(2) C(3) C(4) C(5) C(6) C(8) C(7) C(12) C(11) C(9A)
GROUP2  C(10A) C(9B) C(10B) H(3B) H(3A) H(4O) H(4) H(5) H(8A)
H(8B) H(12A) H(12B) H(12C) H(11) H(9A) H(9B) H(2N) H(10A)
GROUP2  H(3NA) H(3NB) H(9C) H(9D) H(2B) H(10B) H(3NC) H(3ND)
KEEP CHARGE GROUP2
GROUP3  O(1W) H(1W) H(2W)
KEEP CHARGE GROUP3
!------------------------------------------------------------------------------
!GROUP2   atom1 atom2 ...
KEEP     kappa  1  2  3  4  5
KEEP     charge group1
!KEEP     rigid group1
!RESET    bond C(1) H(1) 1.09 ...
! RESET BOND C(3) H(3B) 1.093740! it was 0.954493 A before.
! RESET BOND C(3) H(3A) 1.093740! it was 0.933185 A before.
! RESET BOND O(4) H(4O) 0.960720! it was 0.692206 A before.
! RESET BOND C(4) H(4) 1.101030! it was 0.949065 A before.
! RESET BOND C(5) H(5) 1.095960! it was 1.025829 A before.
! RESET BOND C(8) H(8A) 1.089328! it was 0.990003 A before.
! RESET BOND C(8) H(8B) 1.089328! it was 0.989988 A before.
! RESET BOND C(12) H(12A) 1.091370! it was 0.980002 A before.
! RESET BOND C(12) H(12B) 1.091370! it was 0.979998 A before.
! RESET BOND C(12) H(12C) 1.091370! it was 0.980000 A before.
! RESET BOND C(11) H(11) 1.098228! it was 0.945486 A before.
! RESET BOND C(9A) H(9A) 1.099320! it was 0.990007 A before.
! RESET BOND C(9A) H(9B) 1.099320! it was 0.990004 A before.
! RESET BOND N(2A) H(2N) 1.005943! it was 0.873684 A before.
! RESET BOND N(3B) H(10A) 1.082939! it was 0.954318 A before.
! RESET BOND N(3A) H(3NA) 1.015891! it was 0.879998 A before.
! RESET BOND N(3A) H(3NB) 1.015891! it was 0.879998 A before.
! RESET BOND C(9A) H(9C) 1.099320! it was 0.989998 A before.
! RESET BOND C(9A) H(9D) 1.099320! it was 0.990001 A before.
! RESET BOND N(2B) H(2B) 1.005943! it was 0.716656 A before.
! RESET BOND N(3A) H(10B) 1.082939! it was 0.794772 A before.
! RESET BOND N(3B) H(3NC) 1.017952! it was 0.880002 A before.
! RESET BOND N(3B) H(3ND) 1.017952! it was 0.879999 A before.
! RESET BOND O(1W) H(1W) 0.961770! it was 0.829155 A before.
! RESET BOND O(1W) H(2W) 0.961770! it was 0.825167 A before.

WEIGHT   -2.0 .0 .0 .0 .0 0.3333
!SWAT g 0.00 U 0.00
SKIP      *obs -500. 1.d10  *sigobs 2. 1.d06 sinthl 0. 2.
PRINT    sinthl .0 2.  *obs -500. 15. delta 0. 10. *del% 80 100
extcn 80. 100. *abssc
!EXTCN    *iso aniso *type_1 type_2 type_3 distr_g *distr_l msc_0  msc_1
DMSDA    1.1  1.8
FOUR     fmod1 4 2 0 0  fmod2 -1 2 0 0
!CON      num1 par1/iat1 num2 par2/iat2 ... = num0
!These are riding hydrogen constraints.
CON 1.0 X/8  -1.0 X/10 = 0
CON 1.0 Y/8  -1.0 Y/10 = 0
CON 1.0 Z/8  -1.0 Z/10 = 0! Atom 1 is N(2A), atom 10 is N(2B)

CON 1.0 X/22  -1.0 X/24 = 0
CON 1.0 Y/22  -1.0 Y/24 = 0
CON 1.0 Z/22  -1.0 Z/24 = 0! Atom 1 is C(9A), atom 10 is C(9B)


CON 1.0 X/1  -1.0 X/26 = 0
CON 1.0 Y/1 -1.0 Y/26 = 0
CON 1.0 Z/1 -1.0 Z/26 = 0! Atom 1 is S(1), atom 26 is H(3B)
CON 1.0 X/14  -1.0 X/27 = 0
CON 1.0 Y/14 -1.0 Y/27 = 0
CON 1.0 Z/14 -1.0 Z/27 = 0! Atom 14 is C(3), atom 27 is H(3A)
CON 1.0 X/5  -1.0 X/28 = 0
CON 1.0 Y/5 -1.0 Y/28 = 0
CON 1.0 Z/5 -1.0 Z/28 = 0! Atom 5 is O(4), atom 28 is H(4O)
CON 1.0 X/15  -1.0 X/29 = 0
CON 1.0 Y/15 -1.0 Y/29 = 0
CON 1.0 Z/15 -1.0 Z/29 = 0! Atom 15 is C(4), atom 29 is H(4)
CON 1.0 X/16  -1.0 X/30 = 0
CON 1.0 Y/16 -1.0 Y/30 = 0
CON 1.0 Z/16 -1.0 Z/30 = 0! Atom 16 is C(5), atom 30 is H(5)
CON 1.0 X/18  -1.0 X/31 = 0
CON 1.0 Y/18 -1.0 Y/31 = 0
CON 1.0 Z/18 -1.0 Z/31 = 0! Atom 18 is C(8), atom 31 is H(8A)
CON 1.0 X/18  -1.0 X/32 = 0
CON 1.0 Y/18 -1.0 Y/32 = 0
CON 1.0 Z/18 -1.0 Z/32 = 0! Atom 18 is C(8), atom 32 is H(8B)
CON 1.0 X/20  -1.0 X/33 = 0
CON 1.0 Y/20 -1.0 Y/33 = 0
CON 1.0 Z/20 -1.0 Z/33 = 0! Atom 20 is C(12), atom 33 is H(12A)
CON 1.0 X/20  -1.0 X/34 = 0
CON 1.0 Y/20 -1.0 Y/34 = 0
CON 1.0 Z/20 -1.0 Z/34 = 0! Atom 20 is C(12), atom 34 is H(12B)
CON 1.0 X/20  -1.0 X/35 = 0
CON 1.0 Y/20 -1.0 Y/35 = 0
CON 1.0 Z/20 -1.0 Z/35 = 0! Atom 20 is C(12), atom 35 is H(12C)
CON 1.0 X/21  -1.0 X/36 = 0
CON 1.0 Y/21 -1.0 Y/36 = 0
CON 1.0 Z/21 -1.0 Z/36 = 0! Atom 21 is C(11), atom 36 is H(11)
CON 1.0 X/22  -1.0 X/37 = 0
CON 1.0 Y/22 -1.0 Y/37 = 0
CON 1.0 Z/22 -1.0 Z/37 = 0! Atom 22 is C(9A), atom 37 is H(9A)
CON 1.0 X/22  -1.0 X/38 = 0
CON 1.0 Y/22 -1.0 Y/38 = 0
CON 1.0 Z/22 -1.0 Z/38 = 0! Atom 22 is C(9A), atom 38 is H(9B)
!CON 1.0 X/8  -1.0 X/39 = 0
!CON 1.0 Y/8 -1.0 Y/39 = 0
!CON 1.0 Z/8 -1.0 Z/39 = 0! Atom 8 is N(2A), atom 39 is H(2N)
!CON 1.0 X/23  -1.0 X/40 = 0
!CON 1.0 Y/23 -1.0 Y/40 = 0
!CON 1.0 Z/23 -1.0 Z/40 = 0! Atom 23 is C(10A), atom 40 is H(10A)
CON 1.0 X/9  -1.0 X/41 = 0
CON 1.0 Y/9 -1.0 Y/41 = 0
CON 1.0 Z/9 -1.0 Z/41 = 0! Atom 9 is N(3A), atom 41 is H(3NA)
CON 1.0 X/9  -1.0 X/42 = 0
CON 1.0 Y/9 -1.0 Y/42 = 0
CON 1.0 Z/9 -1.0 Z/42 = 0! Atom 9 is N(3A), atom 42 is H(3NB)
!CON 1.0 X/22  -1.0 X/43 = 0
!CON 1.0 Y/22 -1.0 Y/43 = 0
!CON 1.0 Z/22 -1.0 Z/43 = 0! Atom 22 is C(9A), atom 43 is H(9C)
!CON 1.0 X/22  -1.0 X/44 = 0
!CON 1.0 Y/22 -1.0 Y/44 = 0
!CON 1.0 Z/22 -1.0 Z/44 = 0! Atom 22 is C(9A), atom 44 is H(9D)
!CON 1.0 X/39  -1.0 X/45 = 0
!CON 1.0 Y/39 -1.0 Y/45 = 0
!CON 1.0 Z/39 -1.0 Z/45 = 0! Atom 39 is H(2N), atom 45 is H(2B)
!CON 1.0 X/9  -1.0 X/46 = 0
!CON 1.0 Y/9 -1.0 Y/46 = 0
!CON 1.0 Z/9 -1.0 Z/46 = 0! Atom 9 is N(3A), atom 46 is H(10B)
!CON 1.0 X/23  -1.0 X/47 = 0
!CON 1.0 Y/23 -1.0 Y/47 = 0
!CON 1.0 Z/23 -1.0 Z/47 = 0! Atom 23 is C(10A), atom 47 is H(3NC)
!CON 1.0 X/9  -1.0 X/48 = 0
!CON 1.0 Y/9 -1.0 Y/48 = 0
!CON 1.0 Z/9 -1.0 Z/48 = 0! Atom 9 is N(3A), atom 48 is H(3ND)
CON 1.0 X/6  -1.0 X/49 = 0
CON 1.0 Y/6 -1.0 Y/49 = 0
CON 1.0 Z/6 -1.0 Z/49 = 0! Atom 6 is O(1W), atom 49 is H(1W)
CON 1.0 X/6  -1.0 X/50 = 0
CON 1.0 Y/6 -1.0 Y/50 = 0
CON 1.0 Z/6 -1.0 Z/50 = 0! Atom 6 is O(1W), atom 50 is H(2W)


!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
S(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1W)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(2A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
N(3A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
N(2B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
N(3B)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(5)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(6)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(8)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(7)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(12)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(11)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10A)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10B)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3B)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3A)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4O)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4)    111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(5)    111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8A)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8B)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12A)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12B)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12C)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(11)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9A)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9B)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2N)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10A)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3NA)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3NB)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9C)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9D)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2B)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10B)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3NC)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3ND)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1W)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2W)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
EXTCN   0000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDFFT
SELECT   *fobs *fmod1 fmod2  snlmin 0. snlmax 2.  sig 3. phase 0.
SELECT   gridsize 0.2 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDFOUR
SELECT   *fobs *fmod1 fmod2 print snlmin 0. snlmax 2.
GRID     *3-points perp cryst
ATOM     label ato(1) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(2) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(3) symm 1 trans 0 0 0 *mark on plot
LIMITS   xmin -2.0 xmax 2.0 nx 50
LIMITS   ymin -2.0 ymax 2.0 ny 50
LIMITS   zmin  0.0 zmax 0.0 nz  1
END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPROP
!
!-----General section-----
!
SIZE     napl 8
MODEL    iam *multipole
! *au will print results in a.u. but input is always given in Ang
SELECT   numdx  esd  au  verbose 1
PROPERTY *rho gradrho d2rho nucpot core valence defden esp ef efg
!
! Define the cluster of atoms to be included:
!CRYSTAL alim [amin] [amax] blim [bmin] [bmax] clim [cmin] [cmax]
!APPLY    symm 1 translations 0 0 0 ato(1) ato(2) ...
!GROUP    ato(1) ato(2) ... (atom label)
!OMIT     1 2 ... 4 -8 (number in atom list)
!
! Parameters for topological analysis:
SELECT   cpcut 1.0d-6 lmax 4  nstep 20  rcut 4.0 
SELECT   scale 0.05  dx 0.001  ds 0.005 
SELECT   rEcrit 0.00001  rNcrit 0.00001
!
! Parameters for the integration routine:
ODESOLVE *rk bs eps 1.D-06 stepi 0.01
QUADINT  iqt 2  Nrad 50  Nang 194  Becke  *Stock
!
! Method for calculation of ESP/EF/EFG
EPFG  EP aMM mMM *EPMM  rCrit1 6.0 rCrit2 15.
! Origin of the coordinate system for molecular moments
ORIGIN  *mass charge geom ucell
!
! Export atomic moments to Orient/MIN16
!EXPORT  *orient *min16 lmax [4] nmol [k] natmol [i=1..k]
!
!------End of General section-----
!
! Atomic/Molecular moments from pseudoatoms :
MULTMOM
!
! Calculate d-orbital populations for transition metals
!D-POP use *Pv *P00
!
! Atomic/Molecular from STOCKHOLDER partitioning:
!STOCKMOM atoms all *unique select ato(1) ato(2) ...
!
! Evaluation of intermolecular interaction energy and lattice energy:
!
!ATATPOT  *EXREP spack  wilcox lj *saptP  saptA
!ATATPOT  *DISPR spack  wilcox lj *saptP  saptA
!ATATPOT   INDUC                   saptP  saptA
!HBONDS   atoH(1) ato(1) rHBOND(1) atoH(2) ato(2) rHBOND(2) ...
!HPOLAR   atoH(1) atoH(2) ....
!
!INTEREN  frag 1  nat1 -nat2 *neutral
!INTEREN  frag 2  nat3 -nat4 *neutral
!INTEREN  EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!LATEN    frag1 1 -10  *neutral
!LATEN    radii  0. 100. 
!LATEN    EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
NUCPROP (*)all (*)selected [n1] [n2] [-n3] ...
!
! Atomic charges fitting electrostatic potential:
!QFIT     grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN ato(1) ato(2) ...
!
! Function plots:
!POINT    x y z
!LINE     ato(1) ato(2)  npts 50
!LINE     points x1 y1 z1 x2 y2 z2 npts 50
!VECPLOT  *labels *zcut 1.2 omitrad 0.2 *vcut 0.8  vscale 1. xytol 0.4
!MAP      atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP      bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CUBE     centre x y z   npts 30  stepsize 0.1
!CUBE     ato(1) ato(2)  npts 20  stepsize 0.1
!CUBE     hirshf xd_iam_mol.grd xd_iam_xtal.grd
!
! Gradient field plots (only for rho and esp functions):
!TRAJPLT  origin atom ato(1)
!TRAJPLT  xaxis  atom ato(2) Xdim1 -3.0 Xdim2 3.0
!TRAJPLT  yaxis  point x y z Ydim1 -3.0 Ydim2 3.0
!TRAJPLT  mark *atoms *labels *bonds *cps *basins *hbonds
!TRAJPLT  params Circle 0.1 ATrad 0.05 CPrad 0.08 CPgrid 0.3 CPlim 1.0d-4
!TRAJPLT  *plot *plane npath 36 *zcut 0.3 *xytol 0.5 *all select ato(1)
!
! Local Source Function (only for rho and esp functions):
!SOURCE   refpoint x y z
!SOURCE   point x y z 
!SOURCE   line  ato(1) ato(2)  npts 50
!SOURCE   map atoms ato(1) ato(2) ato(3) npts 100 stepsize 0.1
!SOURCE   cube ato(1) ato(2) ato(3) npts 20 stepsize 0.1
!
! Topological analysis:
!CPSEARCH bond ato(1) ato(2)
!CPSEARCH bond rmin  1.2 rmax  1.6
!CPSEARCH ring ato(1) ato(2) ...
!CPSEARCH shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH bubble ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH point x y z
!CPSEARCH line vec1 x1 y1 z1  vec2 x2 y2 z2  npts 15
!CPSEARCH start file.cps
!BPATH    ato(1) ato(2) algrithm 2
!MOLGR    *auto level 1 rmin 0.8 rmax 3.5  algrithm 2  profile
!
! Atomic basin integration:
!TOPINT step 0.01 accur 0.001 rmax 8.0 nmax 20
!TOPINT spheres ato(1) r1 ato(2) r2 .....
!TOPINT atoms all *unique select ato(1) ato(2) ...
!
! DFT Energy calculation:
!DFTENERG *run  rCrit 1.D-04
!
END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDGEOM
SELECT   rmin 0.8 rmax 1.8  tor *ato *bon *ang loc non *export
END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDVIB
SELECT   temp 100. scale 1. *nlinear linear
MODES    *all frqmin 0. frqmax 1500.
!MODES    include 1 2 3 ...
!MODES    exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE TOPXD
SIZE napl 2000
COMT just a comment for this run
DEBG symeqv deriv check
TRSH eigenvec 1.0d-10 nr 1.D-08
CGEN alim -0.5 1.5 blim -0.5 1.5  clim -0.5 1.5
MPAR  rcut 4.0d0  dstep 5.d-3  au iam esp
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0
Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi
32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav
rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPDF
SELECT   atom atom(1) scale 1.0 orth
CUMORD   second  third  fourth
GRID     3-points *cryst
!ATOM     label atom(2) symm 1 trans 0 0 0
!ATOM     xyz  0. 0. 0.
LIMITS   xmin -0.8  xmax 0.8  nx 51
LIMITS   ymin -0.8  ymax 0.8  ny 51
LIMITS   zmin -0.8  zmax 0.8  nz 51
END  XDPDF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDHKL
SELECT   *merge  zero  remove  crypher
SELECT   export  stlmin 0.0 stlmax 1.1 nbatch -1
INPUT    xd.hkl
END  XDHKL
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDSFR
SELECT  *resol  hklim  hklist  print 100  Uiso 0.0
SELECT  title <title string>
UCELL   30.0 30.0 30.0 90.0 90.0 90.0
WFNFL   file <wfn filename>
INT3D   iqt  1  Nr 70  Nang 590
RESOL   stlmin  0  stlmax 1.1
HKLIM   hmin -10  hmax 10  kmin -10  kmax 10  lmin -10  lmax 10
HKLIST  file <hkl listfile>  maxref -1
EXPORT  *xd  *shelx  crystal  nbatch -1
END  XDSFR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 6.03 (Jul 23 2008)$          08-Mar-03!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   MERG     MODEL   4  2  1  0
LIMITS nat    50 ntx  31 lmx  4 nzz  35 nto  0 nsc  20 ntb   5 nov    241
USAGE     50   2  4  35   0   1   0  57   5   4   241   1  10  5
0.039360  0.051875  0.039360  0.051875  0.033067  0.065212
1.432907 0.715E+04
 -2.000000  0.000000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.4439300000   0.5751960000   0.4144600000
   0.5797150000   0.3689640000   0.7248600000
   0.4725510000   0.8026310000   0.5317730000
   0.3976230000   0.7611480000   0.4799390000
S(1)      3 2   52   1  13 2  1  1 4  1   0  0.468879  0.506434
0.454597 1.0000
  0.014677  0.009743  0.017984  0.000357 -0.000032 -0.000597
6.1380  0.0000  0.0000  0.0000 -0.0900 -0.0335  0.0000  0.0000
0.1893  0.0000
-0.0686  0.0000  0.0000 -0.1770  0.0000  0.0000  0.0000 -0.0369
0.0000  0.0000
 -0.0524  0.0000  0.0000  0.0000  0.0124  0.0000
O(1)      3 2   17   2   7 2  2  2 4  1   0  0.579632  0.905498
0.651832 1.0000
  0.018555  0.018961  0.019493 -0.005958 -0.004281  0.002349
6.1166  0.0000  0.0000  0.0000 -0.0675  0.0293  0.0000  0.0000
-0.1531  0.0000
0.0283  0.0000  0.0000  0.0172  0.0000  0.0000  0.0000 -0.0118
0.0000  0.0000
  0.0113  0.0000  0.0000  0.0000 -0.0026  0.0000
O(2)      1 2   19   3   4 2  2  3 4  1   0  0.351923  0.679658
0.716468 1.0000
  0.023406  0.015604  0.015711  0.000342  0.001824  0.000165
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(3)      1 2   19   4   3 2  2  3 4  1   0  0.421000  0.514563
0.639355 1.0000
  0.021791  0.011073  0.018613 -0.000138 -0.001193  0.001649
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(4)      1 2   21   5  28 2  2  4 4  1   0  0.431146  1.136231
0.406461 1.0000
  0.015768  0.015033  0.023159 -0.001665 -0.001431  0.005405
6.0788  0.0000 -0.0536 -0.0866  0.0000  0.1041  0.0000  0.0000
-0.0280  0.0420
0.0000 -0.0147 -0.0263  0.0000  0.0000  0.0650 -0.0215  0.0106
0.0000  0.0000
  0.0042  0.0027  0.0000  0.0000  0.0149  0.0153
O(1W)     3 2   53   6  50 2  2  5 4  1   0  0.686529  0.404952
0.707351 1.0000
  0.015677  0.016080  0.021907 -0.000490  0.001149 -0.000538
5.6712  0.0000  0.0000  0.0000 -0.1631 -0.0141  0.0000  0.0000
0.1315  0.0000
-0.0386  0.0000  0.0000 -0.0611  0.0000  0.0000  0.0000 -0.0182
0.0000  0.0000
 -0.0269  0.0000  0.0000  0.0000  0.0045  0.0000
N(1)      3 2   54   7  17 2  3  6 4  1   0  0.370134  0.823453
0.563277 1.0000
  0.013089  0.011017  0.015904 -0.000614  0.001252  0.000986
5.1519  0.0000  0.0000  0.0000 -0.0943  0.1166  0.0000  0.0000
0.0000  0.0000
-0.0742  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1282 -0.0124
0.0000  0.0000
  0.0000  0.0000  0.0000 -0.0427  0.0000  0.0000
N(2A)     1 2   23   8  25 2  3  7 4  1   0  0.687586  0.388364
0.288871 0.9327
  0.020350  0.013110  0.022460 -0.000750  0.001520 -0.001130
4.5909  0.0000  0.0132  0.0074  0.0000  0.0074  0.0000  0.0000
0.0076 -0.0006
0.0000  0.0251 -0.0035  0.0000  0.0000  0.1463  0.0250  0.0095
0.0000  0.0000
  0.0090 -0.0038  0.0000  0.0000  0.0079  0.0003
N(3A)     3 2   23   9  46 2  3  8 4  1   0  0.728961  0.185303
0.323203 0.9327
  0.016420  0.012980  0.024180  0.003330  0.001640 -0.000110
4.4428  0.0000  0.0000  0.0000  0.0215 -0.0051  0.0000  0.0000
0.0178  0.0000
0.1135  0.0000  0.0000  0.1117  0.0000  0.0000  0.0000 -0.0116
0.0000  0.0000
 -0.0089  0.0000  0.0000  0.0000  0.0131  0.0000
N(2B)     1 2   23  10  25 2  3  9 4  1   0  0.685715  0.375945
0.292196 0.0673
  0.020350  0.013110  0.022460 -0.000750  0.001520 -0.001130
0.3357  0.0000 -0.0004  0.0012  0.0000  0.0041  0.0000  0.0000
-0.0005 -0.0005
0.0000 -0.0007  0.0006  0.0000  0.0000  0.0103  0.0003  0.0010
0.0000  0.0000
  0.0001 -0.0006  0.0000  0.0000  0.0001 -0.0012
N(3B)     3 2   25  11  48 2  3 10 4  1   0  0.867409  0.223758
0.308393 0.0673
  0.040920  0.031280  0.023100 -0.000170  0.003500  0.000880
0.3236  0.0000  0.0000  0.0000  0.0030  0.0045  0.0000  0.0000
-0.0042  0.0000
0.0093  0.0000  0.0000  0.0115  0.0000  0.0000  0.0000 -0.0015
0.0000  0.0000
 -0.0005  0.0000  0.0000  0.0000  0.0013  0.0000
C(1)      1 2   13  12   7 2  4 11 4  1   0  0.392921  0.695620
0.564490 1.0000
  0.014205  0.009832  0.014203 -0.000358  0.000906  0.000387
4.0926  0.0000  0.0715 -0.0210  0.0000 -0.1738  0.0000  0.0000
0.0722  0.0226
0.0000  0.0607 -0.0071  0.0000  0.0000  0.2513  0.0058  0.0057
0.0000  0.0000
  0.0226 -0.0073  0.0000  0.0000 -0.0311  0.0096
C(2)      1 2    1  13  12 2  4 12 4  1   0  0.426590  0.654351
0.482581 1.0000
  0.014035  0.007655  0.015865  0.000998 -0.000167  0.000122
4.1676  0.0000 -0.0430  0.0469  0.0000 -0.1600  0.0000  0.0000
-0.0561 -0.0600
0.0000 -0.0235  0.0489  0.0000  0.0000  0.2154  0.0635  0.0074
0.0000  0.0000
 -0.0008 -0.0202  0.0000  0.0000  0.0122 -0.0092
C(3)      3 2   55  14  13 2  4 13 4  1   0  0.429355  0.757562
0.416715 1.0000
  0.016935  0.009577  0.015979 -0.000490 -0.000080  0.000750
3.9428  0.0000  0.0000  0.0000  0.0068 -0.0023  0.0000  0.0000
0.0044  0.0000
-0.0061  0.0000  0.0000 -0.2812  0.0000  0.0000  0.0000 -0.0696
0.0000  0.0000
  0.0156  0.0000  0.0000  0.0000  0.0480  0.0000
C(4)      1 2    7  15  29 2  4 14 4  1   0  0.371482  0.867318
0.470277 1.0000
  0.012261  0.010589  0.017627 -0.000709  0.000376  0.001454
4.0339  0.0000 -0.0294 -0.0011  0.0000  0.0272  0.0000  0.0000
-0.0322  0.0024
0.0000 -0.1400 -0.1912  0.0000  0.0000  0.1836 -0.0328  0.0336
0.0000  0.0000
 -0.0317  0.0750  0.0000  0.0000  0.0276  0.0319
C(5)      3 1   30  16  21 2  4 15 4  1   0  0.496793  0.965849
0.497759 1.0000
  0.013232  0.010119  0.017668 -0.000104 -0.000964  0.001292
3.9790  0.0000  0.0000  0.0000 -0.0110 -0.0010  0.0000  0.0000
0.0000  0.0000
0.2161  0.0000  0.0000  0.0000  0.0000  0.1846  0.0000  0.0553
0.0000  0.0000
  0.0000  0.0000 -0.0656  0.0000  0.0000  0.0000
C(6)      1 2    2  17   7 2  4 16 4  1   0  0.497313  0.901669
0.586563 1.0000
  0.013963  0.010467  0.018437 -0.000906  0.001039  0.000567
3.9572  0.0000  0.0708 -0.0273  0.0000 -0.2359  0.0000  0.0000
0.1061  0.0245
0.0000  0.0171 -0.0042  0.0000  0.0000  0.2706 -0.0080  0.0112
0.0000  0.0000
  0.0019 -0.0030  0.0000  0.0000 -0.0623  0.0101
C(8)      1 2    1  18  22 2  4 17 4  1   0  0.454708  0.512695
0.335932 1.0000
  0.017619  0.016234  0.017656  0.003806  0.001280 -0.001001
4.0653  0.0000 -0.0142 -0.0027  0.0000  0.0324  0.0000  0.0000
-0.0477 -0.0029
0.0000 -0.1233 -0.1944  0.0000  0.0000  0.1553 -0.0478  0.0060
0.0000  0.0000
 -0.0283  0.0749  0.0000  0.0000  0.0254  0.0133
C(7)      1 2    3  19   4 2  4 18 4  1   0  0.387453  0.625265
0.647456 1.0000
  0.013988  0.011522  0.017109 -0.000219 -0.000988  0.002439
4.0887  0.0000  0.0140  0.0286  0.0000 -0.2296  0.0000  0.0000
0.0596 -0.0714
0.0000  0.0037  0.0096  0.0000  0.0000  0.2736  0.0670  0.0084
0.0000  0.0000
  0.0143 -0.0161  0.0000  0.0000 -0.0085 -0.0453
C(12)     3 1   21  20  34 2  4 19 4  1   0  0.563459  1.177338
0.542360 1.0000
  0.017467  0.012933  0.024480 -0.003193 -0.001590 -0.000269
3.8158  0.0000  0.0000  0.0000  0.0101 -0.0042  0.0000  0.0000
0.0000  0.0000
0.2167  0.0000  0.0000  0.0000  0.0000  0.1682  0.0000  0.0262
0.0000  0.0000
  0.0000  0.0000 -0.0748  0.0000  0.0000  0.0000
C(11)     1 2    5  21  20 2  4 20 4  1   0  0.441449  1.096872
0.495410 1.0000
  0.012668  0.010558  0.018314 -0.000583  0.000634 -0.000023
3.9491  0.0000 -0.0526  0.0037  0.0000  0.0464  0.0000  0.0000
-0.0694 -0.0014
0.0000 -0.1425 -0.1951  0.0000  0.0000  0.1916 -0.0303  0.0292
0.0000  0.0000
 -0.0480  0.0772  0.0000  0.0000  0.0415  0.0271
C(9A)     1 2   10  22  18 2  4 21 4  1   0  0.509638  0.392048
0.298045 0.9327
  0.017940  0.016920  0.024590 -0.002120  0.002050 -0.003870
3.6068  0.0000 -0.0186  0.0103  0.0000  0.0152  0.0000  0.0000
-0.0314 -0.0055
0.0000 -0.1249 -0.1604  0.0000  0.0000  0.1656 -0.0415  0.0080
0.0000  0.0000
 -0.0260  0.0666  0.0000  0.0000  0.0299  0.0215
C(10A)    1 2   10  23   9 2  4 22 4  1   0  0.780062  0.291139
0.295934 0.9327
  0.016030  0.017140  0.017820 -0.002570  0.002380 -0.001800
3.6614  0.0000  0.0049 -0.0083  0.0000 -0.2230  0.0000  0.0000
0.0025 -0.0072
0.0000  0.0157  0.0147  0.0000  0.0000  0.2686  0.0294  0.0113
0.0000  0.0000
  0.0139 -0.0256  0.0000  0.0000 -0.0058 -0.0002
C(9B)     1 2   10  24  18 2  4 21 4  1   0  0.509638  0.392048
0.298045 0.0673
  0.017940  0.016920  0.024590 -0.002120  0.002050 -0.003870
0.2603  0.0000 -0.0013  0.0007  0.0000  0.0011  0.0000  0.0000
-0.0023 -0.0004
0.0000 -0.0090 -0.0116  0.0000  0.0000  0.0120 -0.0030  0.0006
0.0000  0.0000
 -0.0019  0.0048  0.0000  0.0000  0.0022  0.0015
C(10B)    1 2   11  25  10 2  4 22 4  1   0  0.723567  0.262650
0.313055 0.0673
  0.023840  0.014650  0.017060 -0.011270  0.006720 -0.001260
0.2642  0.0000  0.0004 -0.0006  0.0000 -0.0161  0.0000  0.0000
0.0002 -0.0005
0.0000  0.0011  0.0011  0.0000  0.0000  0.0194  0.0021  0.0008
0.0000  0.0000
  0.0010 -0.0019  0.0000  0.0000 -0.0004  0.0000
H(3B)     3 2   14  26  13 1  5 23 4  1   0  0.353756  0.740324
0.359147 1.0000
  0.028118  0.000000  0.000000  0.000000  0.000000  0.000000
1.0053  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3A)     3 2   14  27  13 1  5 23 4  1   0  0.553613  0.767223
0.391341 1.0000
  0.016389  0.000000  0.000000  0.000000  0.000000  0.000000
1.0053  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4O)     3 2    5  28  21 1  5 24 4  1   0  0.324771  1.119757
0.382736 1.0000
  0.009014  0.000000  0.000000  0.000000  0.000000  0.000000
0.9482  0.0000  0.0000  0.0000  0.2069  0.0951  0.0000  0.0000
0.0000  0.0000
0.0171  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0278
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4)      3 2   15  29   7 1  5 25 4  1   0  0.246314  0.896546
0.454556 1.0000
  0.017408  0.000000  0.000000  0.000000  0.000000  0.000000
0.9987  0.0000  0.0000  0.0000  0.1346  0.0628  0.0000  0.0000
0.0000  0.0000
0.0189  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0043
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(5)      3 2   16  30  21 1  5 26 4  1   0  0.614770  0.952892
0.465187 1.0000
  0.016104  0.000000  0.000000  0.000000  0.000000  0.000000
1.0371  0.0000  0.0000  0.0000  0.1501  0.0739  0.0000  0.0000
0.0000  0.0000
0.0224  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0010
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8A)     3 2   18  31  32 1  5 27 4  1   0  0.329312  0.531577
0.316362 1.0000
  0.027099  0.000000  0.000000  0.000000  0.000000  0.000000
0.9446  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8B)     3 2   18  32  31 1  5 27 4  1   0  0.532477  0.584640
0.311061 1.0000
  0.017913  0.000000  0.000000  0.000000  0.000000  0.000000
0.9446  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12A)    3 2   20  33  21 1  5 28 4  1   0  0.679319  1.176102
0.507043 1.0000
  0.010855  0.000000  0.000000  0.000000  0.000000  0.000000
1.0263  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12B)    3 2   20  34  21 1  5 28 4  1   0  0.582427  1.144423
0.608829 1.0000
  0.024536  0.000000  0.000000  0.000000  0.000000  0.000000
1.0263  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12C)    3 2   20  35  21 1  5 28 4  1   0  0.516520  1.269381
0.544633 1.0000
  0.027704  0.000000  0.000000  0.000000  0.000000  0.000000
1.0263  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(11)     3 2   21  36   5 1  5 29 4  1   0  0.321750  1.099630
0.527804 1.0000
  0.006008  0.000000  0.000000  0.000000  0.000000  0.000000
1.0213  0.0000  0.0000  0.0000  0.1399  0.0689  0.0000  0.0000
0.0000  0.0000
0.0201  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0006
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9A)     3 2   22  37  43 1  5 30 4  1   0  0.469414  0.318666
0.341293 0.9327
  0.019933  0.000000  0.000000  0.000000  0.000000  0.000000
0.9664  0.0000  0.0000  0.0000  0.1407  0.0707  0.0000  0.0000
0.0000  0.0000
0.0287  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0111
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9B)     3 2   22  38  43 1  5 30 4  1   0  0.452293  0.378651
0.233784 0.9327
  0.042252  0.000000  0.000000  0.000000  0.000000  0.000000
0.9664  0.0000  0.0000  0.0000  0.1407  0.0707  0.0000  0.0000
0.0000  0.0000
0.0287  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0111
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2N)     3 2    8  39  23 1  5 31 4  1   0  0.746652  0.465992
0.276252 0.9327
  0.022368  0.000000  0.000000  0.000000  0.000000  0.000000
0.8794  0.0000  0.0000  0.0000  0.1770  0.0789  0.0000  0.0000
0.0000  0.0000
0.0251  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0110
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10A)    3 2   23  40  11 1  5 32 4  1   0  0.905901  0.296404
0.280439 0.9327
  0.004518  0.000000  0.000000  0.000000  0.000000  0.000000
0.7977  0.0000  0.0000  0.0000  0.1516  0.0695  0.0000  0.0000
0.0000  0.0000
0.0207  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0012
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3NA)    3 2    9  41  25 1  5 33 4  1   0  0.610327  0.173913
0.340918 0.9327
  0.006334  0.000000  0.000000  0.000000  0.000000  0.000000
0.7803  0.0000  0.0000  0.0000  0.1912  0.1001  0.0000  0.0000
0.0000  0.0000
0.0428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0204
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3NB)    3 2    9  42  11 1  5 33 4  1   0  0.808128  0.114922
0.326678 0.9327
  0.004863  0.000000  0.000000  0.000000  0.000000  0.000000
0.7803  0.0000  0.0000  0.0000  0.1912  0.1001  0.0000  0.0000
0.0000  0.0000
0.0428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0204
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9C)     3 2   22  43  44 1  5 30 4  1   0  0.458706  0.319648
0.338952 0.0673
  0.023780  0.000000  0.000000  0.000000  0.000000  0.000000
0.0372  0.0000  0.0000  0.0000  0.0101  0.0051  0.0000  0.0000
0.0000  0.0000
0.0021  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9D)     3 2   22  44  43 1  5 30 4  1   0  0.456864  0.382785
0.232448 0.0673
  0.023780  0.000000  0.000000  0.000000  0.000000  0.000000
0.0372  0.0000  0.0000  0.0000  0.0101  0.0051  0.0000  0.0000
0.0000  0.0000
0.0021  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2B)     3 2   39  45   8 1  5 31 4  1   0  0.714498  0.445318
0.252819 0.0673
  0.022368  0.000000  0.000000  0.000000  0.000000  0.000000
0.0309  0.0000  0.0000  0.0000  0.0128  0.0057  0.0000  0.0000
0.0000  0.0000
0.0018  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10B)    3 2   41  46   9 1  5 32 4  1   0  0.606603  0.218659
0.335111 0.0673
  0.022220  0.000000  0.000000  0.000000  0.000000  0.000000
0.0250  0.0000  0.0000  0.0000  0.0109  0.0050  0.0000  0.0000
0.0000  0.0000
0.0015  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0001
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3NC)    3 2   40  47  11 1  5 34 4  1   0  0.959036  0.279258
0.288249 0.0673
  0.038120  0.000000  0.000000  0.000000  0.000000  0.000000
0.0211  0.0000  0.0000  0.0000  0.0134  0.0069  0.0000  0.0000
0.0000  0.0000
0.0026  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0011
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3ND)    3 2   42  48  11 1  5 34 4  1   0  0.892381  0.136731
0.324757 0.0673
  0.038120  0.000000  0.000000  0.000000  0.000000  0.000000
0.0211  0.0000  0.0000  0.0000  0.0134  0.0069  0.0000  0.0000
0.0000  0.0000
0.0026  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0011
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W)     3 2    6  49  50 1  5 35 4  1   0  0.578307  0.434242
0.695119 1.0000
  0.013575  0.000000  0.000000  0.000000  0.000000  0.000000
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2W)     3 2    6  50  49 1  5 35 4  1   0  0.668140  0.332537
0.740505 1.0000
  0.023209  0.000000  0.000000  0.000000  0.000000  0.000000
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  0.999282  0.926391  0.926391  0.926391  0.926391  0.926391
  2  1.003017  1.109004  1.109004  1.109004  1.109004  1.109004
  2  0.989501  1.078251  1.078251  1.078251  1.078251  1.078251
  2  1.001632  1.113461  1.113461  1.113461  1.113461  1.113461
  2  1.023969  0.927043  0.927043  0.927043  0.927043  0.927043
  3  0.998012  1.047519  1.047519  1.047519  1.047519  1.047519
  3  1.010638  1.018729  1.018729  1.018729  1.018729  1.018729
  3  1.016635  0.987560  0.987560  0.987560  0.987560  0.987560
  3  1.009552  1.033669  1.033669  1.033669  1.033669  1.033669
  3  1.014290  0.918040  0.918040  0.918040  0.918040  0.918040
  4  1.008547  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.001039  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.012370  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.004739  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.010663  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020050  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000930  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000202  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.018393  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.008269  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.009768  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020885  1.000000  1.000000  1.000000  1.000000  1.000000
  5  1.127115  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.119673  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.133107  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.112970  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.148822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.114404  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113812  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113134  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.137822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.176949  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.160632  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.170770  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.043006  1.200000  1.200000  1.200000  1.200000  1.200000
0.0000E+00 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
0.0000E+00
 0.0000E+00
 0.677854E+00

;

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.075
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.039
_refine_ls_abs_structure_Flack   0.444(10)
_refine_ls_abs_structure_details 
;
Flack x determined using 1451 quotients 
[(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta 
Cryst. B69 (2013) 249-259). 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.433
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3668
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.065
_refine_ls_weighting_details     
;
calc w2 = 1/[s²(Fo²)] 
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
'Aspherical scattering factors were used in refinement'
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3668
_reflns_number_total             4198
_reflns_threshold_expression     'I > 2σ(I)'
_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 -X,1/2+Y,1/2-Z
4 1/2+X,1/2-Y,-Z

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_symmetry_multiplicity
S(1) S 0.4689 0.5064 0.4546 0.014 Uani 1 4
O(1) O 0.57963(16) 0.90550(11) 0.65183(9) 0.019 Uani 1 4
O(2) O 0.35192(16) 0.67966(11) 0.71647(9) 0.018 Uani 1 4
O(3) O 0.42100(16) 0.51456(11) 0.63936(9) 0.017 Uani 1 4
O(4) O 0.43115(15) 1.13623(10) 0.40646(9) 0.018 Uani 1 4
O(1W) O 0.68653(16) 0.40495(11) 0.70735(9) 0.018 Uani 1 4
N(1) N 0.37013(18) 0.82345(12) 0.56328(10) 0.013 Uani 1 4
N(2A) N 0.6876(2) 0.38836(13) 0.28887(11) 0.019 Uani 0.9327 4
N(3A) N 0.7290(2) 0.18530(15) 0.32320(12) 0.018 Uani 0.9327 4
N(2B) N 0.6857(2) 0.37594(13) 0.29220(11) 0.019 Uani 0.0673 4
N(3B) N 0.867409 0.223758 0.308393 0.032 Uani 0.0673 4
C(1) C 0.3929(2) 0.69562(14) 0.56449(12) 0.013 Uani 1 4
C(2) C 0.4266(2) 0.65435(14) 0.48258(12) 0.013 Uani 1 4
C(3) C 0.4294(2) 0.75756(14) 0.41671(12) 0.014 Uani 1 4
C(4) C 0.3715(2) 0.86732(14) 0.47028(12) 0.013 Uani 1 4
C(5) C 0.4968(2) 0.96585(14) 0.49776(13) 0.014 Uani 1 4
C(6) C 0.4973(2) 0.90167(14) 0.58656(13) 0.014 Uani 1 4
C(8) C 0.4547(2) 0.51269(16) 0.33593(12) 0.017 Uani 1 4
C(7) C 0.3875(2) 0.62527(15) 0.64746(13) 0.014 Uani 1 4
C(12) C 0.5635(2) 1.17734(14) 0.54236(14) 0.018 Uani 1 4
C(11) C 0.4414(2) 1.09687(14) 0.49541(12) 0.014 Uani 1 4
C(9A) C 0.5096(2) 0.39205(15) 0.29804(14) 0.02 Uani 0.9327 4
C(10A) C 0.780062 0.291139 0.295934 0.017 Uani 0.9327 4
C(9B) C 0.5096(2) 0.39205(15) 0.29804(14) 0.02 Uani 0.0673 4
C(10B) C 0.723567 0.26265 0.313055 0.019 Uani 0.0673 4
H(3B) H 0.3538 0.7403 0.3592 0.028(7) Uiso 1 4
H(3A) H 0.5536 0.7672 0.3913 0.016(6) Uiso 1 4
H(4O) H 0.3248 1.1198 0.3827 0.009(6) Uiso 1 4
H(4) H 0.2463 0.8965 0.4546 0.017(6) Uiso 1 4
H(5) H 0.6148 0.9529 0.4652 0.016(6) Uiso 1 4
H(8A) H 0.3293 0.5316 0.3164 0.027(7) Uiso 1 4
H(8B) H 0.5325 0.5846 0.3111 0.018(6) Uiso 1 4
H(12A) H 0.6793 1.1761 0.5070 0.011(6) Uiso 1 4
H(12B) H 0.5824 1.1444 0.6088 0.025(7) Uiso 1 4
H(12C) H 0.5165 1.2694 0.5446 0.028(7) Uiso 1 4
H(11) H 0.3217 1.0996 0.5278 0.006(5) Uiso 1 4
H(9A) H 0.4694 0.3187 0.3413 0.020(7) Uiso 0.9327 4
H(9B) H 0.4523 0.3786 0.2338 0.042(9) Uiso 0.9327 4
H(2N) H 0.746652 0.465992 0.276252 0.022368 Uiso 0.9327 4
H(10A) H 0.906(3) 0.2964(17) 0.2804(15) 0.005(6) Uiso 0.9327 4
H(3NA) H 0.6103 0.1739 0.3409 0.006(6) Uiso 0.9327 4
H(3NB) H 0.8081 0.1149 0.3267 0.005(6) Uiso 0.9327 4
H(9C) H 0.458706 0.319648 0.338952 0.02378 Uiso 0.0673 4
H(9D) H 0.456864 0.382785 0.232448 0.02378 Uiso 0.0673 4
H(2B) H 0.714498 0.445318 0.252819 0.022368 Uiso 0.0673 4
H(10B) H 0.606603 0.218659 0.335111 0.02222 Uiso 0.0673 4
H(3NC) H 0.959036 0.279258 0.288249 0.03812 Uiso 0.0673 4
H(3ND) H 0.892381 0.136731 0.324757 0.03812 Uiso 0.0673 4
H(1W) H 0.5783 0.4342 0.6951 0.014(6) Uiso 1 4
H(2W) H 0.6681 0.3325 0.7405 0.023(7) Uiso 1 4


loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) DUM1 Z S(1) C(2) Y
O(1) C(6) Z O(1) N(1) Y
O(2) C(7) X O(2) O(3) Y
O(3) C(7) X O(3) O(2) Y
O(4) C(11) X O(4) H(4O) Y
O(1W) DUM2 Z O(1W) H(2W) Y
N(1) DUM3 Z N(1) C(6) Y
N(2A) C(10A) X N(2A) C(10B) Y
N(3A) C(10A) Z N(3A) H(10B) Y
N(2B) C(10A) X N(2B) C(10B) Y
N(3B) C(10B) Z N(3B) H(3ND) Y
C(1) C(2) X C(1) N(1) Y
C(2) S(1) X C(2) C(1) Y
C(3) DUM4 Z C(3) C(2) Y
C(4) N(1) X C(4) H(4) Y
C(5) H(5) Z C(5) C(11) X
C(6) O(1) X C(6) N(1) Y
C(8) S(1) X C(8) C(9A) Y
C(7) O(2) X C(7) O(3) Y
C(12) C(11) Z C(12) H(12B) X
C(11) O(4) X C(11) C(12) Y
C(9A) N(2B) X C(9A) C(8) Y
C(10A) N(2B) X C(10A) N(3A) Y
C(9B) N(2B) X C(9B) C(8) Y
C(10B) N(3B) X C(10B) N(2B) Y
H(3B) C(3) Z H(3B) C(2) Y
H(3A) C(3) Z H(3A) C(2) Y
H(4O) O(4) Z H(4O) C(11) Y
H(4) C(4) Z H(4) N(1) Y
H(5) C(5) Z H(5) C(11) Y
H(8A) C(8) Z H(8A) H(8B) Y
H(8B) C(8) Z H(8B) H(8A) Y
H(12A) C(12) Z H(12A) C(11) Y
H(12B) C(12) Z H(12B) C(11) Y
H(12C) C(12) Z H(12C) C(11) Y
H(11) C(11) Z H(11) O(4) Y
H(9A) C(9A) Z H(9A) H(9C) Y
H(9B) C(9A) Z H(9B) H(9C) Y
H(2N) N(2A) Z H(2N) C(10A) Y
H(10A) C(10A) Z H(10A) N(3B) Y
H(3NA) N(3A) Z H(3NA) C(10B) Y
H(3NB) N(3A) Z H(3NB) N(3B) Y
H(9C) C(9A) Z H(9C) H(9D) Y
H(9D) C(9A) Z H(9D) H(9C) Y
H(2B) H(2N) Z H(2B) N(2A) Y
H(10B) H(3NA) Z H(10B) N(3A) Y
H(3NC) H(10A) Z H(3NC) N(3B) Y
H(3ND) H(3NB) Z H(3ND) N(3B) Y
H(1W) O(1W) Z H(1W) H(2W) Y
H(2W) O(1W) Z H(2W) H(1W) Y

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(2) 1.7306(16) 1_555 1_555 yes
O(1) C(6) 1.205(2) 1_555 1_555 yes
O(2) C(7) 1.250(2) 1_555 1_555 yes
O(3) C(7) 1.264(2) 1_555 1_555 yes
O(4) H(4O) 0.9607 1_555 1_555 yes
O(1W) H(1W) 0.9618 1_555 1_555 yes
O(1W) H(2W) 0.9618 1_555 1_555 yes
N(1) C(1) 1.430(2) 1_555 1_555 yes
N(1) C(6) 1.401(2) 1_555 1_555 yes
N(2A) N(2B) 0.1476 1_555 1_555 yes
N(2A) C(10A) 1.3219(15) 1_555 1_555 yes
N(2A) H(2N) 1.0061(15) 1_555 1_555 yes
N(2A) H(2B) 0.8670(16) 1_555 1_555 yes
N(3A) N(3B) 1.2317(18) 1_555 1_555 yes
N(3A) C(10A) 1.3142(17) 1_555 1_555 yes
N(3A) C(10B) 0.8730(16) 1_555 1_555 yes
N(2B) C(9A) 1.455(2) 1_555 1_555 yes
N(2B) C(10A) 1.2183(15) 1_555 1_555 yes
N(2B) C(9B) 1.455(2) 1_555 1_555 yes
N(2B) C(10B) 1.3330(15) 1_555 1_555 yes
N(2B) H(2B) 1.0052(16) 1_555 1_555 yes
N(3B) C(10A) 1.0516263898307 1_555 1_555 yes
N(3B) C(10B) 1.2557826121563 1_555 1_555 yes
N(3B) H(10A) 0.97(2) 1_555 1_555 yes
C(1) C(2) 1.362(3) 1_555 1_555 yes
C(1) C(7) 1.490(2) 1_555 1_555 yes
C(2) C(3) 1.525(2) 1_555 1_555 yes
C(5) C(6) 1.534(3) 1_555 1_555 yes
C(5) C(11) 1.523(2) 1_555 1_555 yes
C(8) C(9A) 1.526(2) 1_555 1_555 yes
C(8) C(9B) 1.526(2) 1_555 1_555 yes
C(8) H(8A) 1.0893 1_555 1_555 yes
C(8) H(8B) 1.0893 1_555 1_555 yes
C(12) C(11) 1.520(2) 1_555 1_555 yes
C(10A) C(10B) 0.61823207435049 1_555 1_555 yes
C(10A) H(10A) 1.06(2) 1_555 1_555 yes
H(9A) H(9C) 0.0953(19) 1_555 1_555 yes
H(9B) H(9D) 0.0626(18) 1_555 1_555 yes
H(2N) H(2B) 0.5003053753163 1_555 1_555 yes
H(10A) H(3NC) 0.49(2) 1_555 1_555 yes
H(3NA) H(10B) 0.5051(16) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) N(1) C(6) 120.91(15) 1_555 1_555 1_555 yes
N(2B) N(2A) C(10A) 43.12(7) 1_555 1_555 1_555 yes
N(3B) N(3A) C(10A) 48.66(6) 1_555 1_555 1_555 yes
N(3B) N(3A) C(10B) 70.94(12) 1_555 1_555 1_555 yes
C(10A) N(3A) C(10B) 23.33(5) 1_555 1_555 1_555 yes
N(2A) N(2B) C(9A) 90.54(9) 1_555 1_555 1_555 yes
N(2A) N(2B) C(10A) 132.13(7) 1_555 1_555 1_555 yes
N(2A) N(2B) C(9B) 90.54(9) 1_555 1_555 1_555 yes
N(2A) N(2B) C(10B) 159.71(7) 1_555 1_555 1_555 yes
C(9A) N(2B) C(10A) 136.03(14) 1_555 1_555 1_555 yes
C(9A) N(2B) C(10B) 109.34(13) 1_555 1_555 1_555 yes
C(10A) N(2B) C(9B) 136.03(14) 1_555 1_555 1_555 yes
C(10A) N(2B) C(10B) 27.58(3) 1_555 1_555 1_555 yes
C(9B) N(2B) C(10B) 109.34(13) 1_555 1_555 1_555 yes
N(3A) N(3B) C(10A) 69.77(8) 1_555 1_555 1_555 yes
N(3A) N(3B) C(10B) 41.08(8) 1_555 1_555 1_555 yes
C(10A) N(3B) C(10B) 29.416673726335 1_555 1_555 1_555 yes
N(1) C(1) C(2) 110.34(15) 1_555 1_555 1_555 yes
N(1) C(1) C(7) 121.75(16) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 127.83(15) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 125.92(14) 1_555 1_555 1_555 yes
S(1) C(2) C(3) 123.04(13) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 111.00(14) 1_555 1_555 1_555 yes
C(6) C(5) C(11) 117.70(16) 1_555 1_555 1_555 yes
O(1) C(6) N(1) 130.37(18) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 135.97(16) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 93.45(14) 1_555 1_555 1_555 yes
O(2) C(7) O(3) 127.01(18) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 118.25(16) 1_555 1_555 1_555 yes
O(3) C(7) C(1) 114.74(17) 1_555 1_555 1_555 yes
C(5) C(11) C(12) 110.73(14) 1_555 1_555 1_555 yes
N(2B) C(9A) C(8) 115.01(15) 1_555 1_555 1_555 yes
N(2A) C(10A) N(3A) 124.92(10) 1_555 1_555 1_555 yes
N(2A) C(10A) N(2B) 4.751(8) 1_555 1_555 1_555 yes
N(2A) C(10A) N(3B) 169.67(7) 1_555 1_555 1_555 yes
N(2A) C(10A) C(10B) 91.34(7) 1_555 1_555 1_555 yes
N(3A) C(10A) N(2B) 120.19(11) 1_555 1_555 1_555 yes
N(3A) C(10A) N(3B) 61.57(8) 1_555 1_555 1_555 yes
N(3A) C(10A) C(10B) 34.00(8) 1_555 1_555 1_555 yes
N(2B) C(10A) N(3B) 171.13(8) 1_555 1_555 1_555 yes
N(2B) C(10A) C(10B) 86.59(7) 1_555 1_555 1_555 yes
N(3B) C(10A) C(10B) 93.918587995336 1_555 1_555 1_555 yes
N(2B) C(9B) C(8) 115.01(15) 1_555 1_555 1_555 yes
N(3A) C(10B) N(2B) 168.75(14) 1_555 1_555 1_555 yes
N(3A) C(10B) N(3B) 67.98(12) 1_555 1_555 1_555 yes
N(3A) C(10B) C(10A) 122.67(12) 1_555 1_555 1_555 yes
N(2B) C(10B) N(3B) 121.88(7) 1_555 1_555 1_555 yes
N(2B) C(10B) C(10A) 65.83(7) 1_555 1_555 1_555 yes
N(3B) C(10B) C(10A) 56.664740379433 1_555 1_555 1_555 yes




_chemical_name_systematic        'Imipenem monohydrate'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_215Kd_bodd
_database_code_depnum_ccdc_archive 'CCDC 1966614'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Heinrich Heine Universitaet, Duesseldorf
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_vrf_PLAT029_215Kd_bodd          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Why?  
RESPONSE: The crystal was measured at a synchrotron beamline in a single 
orientation, where only phi-rotations were possible.
;

_vrf_PLAT993_215Kd_bodd          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The values are included in the res-file.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Oxaceprol
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.316(3)
_cell_length_b                   10.616(5)
_cell_length_c                   10.650(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     827.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    215(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      215(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5312
_diffrn_reflns_av_unetI/netI     0.1121
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.137
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             2702
_reflns_number_gt                2662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_max     0.768
_reflns_Friedel_fraction_full    0.919

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

_computing_data_collection       ?
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_solution    ?
_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)+(0.0602P)²+0.0122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 979 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2702
_refine_ls_number_parameters     140
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.075
_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 0.34573(18) 0.33241(9) 0.22464(11) 0.0325(4) Uani 0.966(2) 1 d D . P A 1
H1A H 0.308570 0.401172 0.251563 0.049 Uiso 0.966(2) 1 calc R U P A 1
O2A O 0.3865(2) 0.28728(12) 0.42852(10) 0.0414(4) Uani 0.966(2) 1 d D . P A 1
O3A O 0.87595(16) 0.01702(10) 0.20390(17) 0.0409(4) Uani 0.966(2) 1 d D . P A 1
H3A H 0.988148 0.017446 0.215444 0.061 Uiso 0.966(2) 1 calc R U P A 1
N1A N 0.50463(18) 0.11028(11) 0.15472(12) 0.0213(4) Uani 0.966(2) 1 d D . P A 1
C1A C 0.41539(19) 0.26559(10) 0.31898(11) 0.0250(4) Uani 0.966(2) 1 d D . P A 1
C2A C 0.54818(19) 0.16460(10) 0.27717(11) 0.0218(3) Uani 0.966(2) 1 d D . P A 1
H2A H 0.552323 0.096834 0.340970 0.026 Uiso 0.966(2) 1 calc R U P A 1
C3A C 0.7411(2) 0.21830(12) 0.25808(15) 0.0296(4) Uani 0.966(2) 1 d D . P A 1
H31A H 0.736240 0.306668 0.231664 0.036 Uiso 0.966(2) 1 calc R U P A 1
H31B H 0.813490 0.211926 0.335247 0.036 Uiso 0.966(2) 1 calc R U P A 1
C4A C 0.82023(18) 0.13546(12) 0.15494(17) 0.0308(4) Uani 0.966(2) 1 d D . P A 1
H4A H 0.922220 0.178184 0.111143 0.037 Uiso 0.966(2) 1 calc R U P A 1
C5A C 0.6590(2) 0.11546(14) 0.06775(13) 0.0306(4) Uani 0.966(2) 1 d D . P A 1
H51A H 0.646105 0.185559 0.008538 0.037 Uiso 0.966(2) 1 calc R U P A 1
H51B H 0.671115 0.036592 0.020662 0.037 Uiso 0.966(2) 1 calc R U P A 1
O1B O 0.358(7) 0.311(3) 0.372(3) 0.0414(4) Uani 0.034(2) 1 d D . P A 2
H1B H 0.298129 0.377442 0.366677 0.062 Uiso 0.034(2) 1 calc R U P A 2
O2B O 0.374(5) 0.339(3) 0.165(3) 0.0325(4) Uani 0.034(2) 1 d D . P A 2
O3B O 0.891(5) 0.029(3) 0.150(5) 0.0409(4) Uani 0.034(2) 1 d D . P A 2
H3B H 0.825033 -0.004963 0.204059 0.061 Uiso 0.034(2) 1 calc R U P A 2
N1B N 0.503(5) 0.087(4) 0.141(4) 0.0213(4) Uani 0.034(2) 1 d D . P A 2
C1B C 0.405(4) 0.275(3) 0.260(3) 0.0250(4) Uani 0.034(2) 1 d D . P A 2
C2B C 0.545(4) 0.169(3) 0.246(3) 0.0218(3) Uani 0.034(2) 1 d D . P A 2
H2B H 0.550227 0.118968 0.324708 0.026 Uiso 0.034(2) 1 calc R U P A 2
C3B C 0.736(4) 0.216(3) 0.213(4) 0.0296(4) Uani 0.034(2) 1 d D . P A 2
H32A H 0.731397 0.305006 0.188906 0.036 Uiso 0.034(2) 1 calc R U P A 2
H32B H 0.817974 0.207105 0.284990 0.036 Uiso 0.034(2) 1 calc R U P A 2
C4B C 0.805(4) 0.138(3) 0.105(4) 0.0308(4) Uani 0.034(2) 1 d D . P A 2
H4B H 0.887208 0.187605 0.049738 0.037 Uiso 0.034(2) 1 calc R U P A 2
C5B C 0.632(5) 0.099(5) 0.037(3) 0.0306(4) Uani 0.034(2) 1 d D . P A 2
H52A H 0.592775 0.164153 -0.022543 0.037 Uiso 0.034(2) 1 calc R U P A 2
H52B H 0.648641 0.019434 -0.007177 0.037 Uiso 0.034(2) 1 calc R U P A 2
O4 O 0.22960(14) 0.05290(10) 0.22367(10) 0.0323(3) Uani 1 1 d . . . . .
C6 C 0.34108(17) 0.05694(10) 0.13551(10) 0.0241(3) Uani 1 1 d . . . . .
C7 C 0.2963(3) 0.00605(14) 0.00851(13) 0.0384(4) Uani 1 1 d . . . . .
H7A H 0.168160 -0.017149 0.005545 0.058 Uiso 0.5 1 calc R U P . .
H7B H 0.320820 0.069853 -0.054478 0.058 Uiso 0.5 1 calc R U P . .
H7C H 0.370936 -0.067634 -0.008067 0.058 Uiso 0.5 1 calc R U P . .
H7D H 0.405117 0.007195 -0.043546 0.058 Uiso 0.5 1 calc R U P . .
H7E H 0.252457 -0.079806 0.016478 0.058 Uiso 0.5 1 calc R U P . .
H7F H 0.202341 0.057681 -0.029933 0.058 Uiso 0.5 1 calc R U P . .


_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 C1A 1.3313(16) . ?
O1A H1A 0.8300 . ?
O2A C1A 1.2078(15) . ?
O3A C4A 1.4208(18) . ?
O3A H3A 0.8300 . ?
N1A C6 1.3395(18) . ?
N1A C2A 1.4611(17) . ?
N1A C5A 1.4613(17) . ?
C1A C2A 1.5138(18) . ?
C2A C3A 1.5358(19) . ?
C2A H2A 0.9900 . ?
C3A C4A 1.521(2) . ?
C3A H31A 0.9800 . ?
C3A H31B 0.9800 . ?
C4A C5A 1.516(2) . ?
C4A H4A 0.9900 . ?
C5A H51A 0.9800 . ?
C5A H51B 0.9800 . ?
O1B C1B 1.30(2) . ?
O1B H1B 0.8300 . ?
O2B C1B 1.24(2) . ?
O3B C4B 1.41(2) . ?
O3B H3B 0.8300 . ?
N1B C6 1.23(4) . ?
N1B C2B 1.45(2) . ?
N1B C5B 1.46(2) . ?
C1B C2B 1.53(2) . ?
C2B C3B 1.53(2) . ?
C2B H2B 0.9900 . ?
C3B C4B 1.50(2) . ?
C3B H32A 0.9800 . ?
C3B H32B 0.9800 . ?
C4B C5B 1.51(2) . ?
C4B H4B 0.9900 . ?
C5B H52A 0.9800 . ?
C5B H52B 0.9800 . ?
O4 C6 1.2444(17) . ?
C6 C7 1.4928(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C7 H7E 0.9700 . ?
C7 H7F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A H1A 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C6 N1A C2A 119.87(11) . . ?
C6 N1A C5A 127.53(11) . . ?
C2A N1A C5A 112.48(11) . . ?
O2A C1A O1A 124.08(13) . . ?
O2A C1A C2A 122.10(12) . . ?
O1A C1A C2A 113.65(10) . . ?
N1A C2A C1A 113.71(11) . . ?
N1A C2A C3A 103.22(10) . . ?
C1A C2A C3A 111.46(10) . . ?
N1A C2A H2A 109.4 . . ?
C1A C2A H2A 109.4 . . ?
C3A C2A H2A 109.4 . . ?
C4A C3A C2A 103.33(10) . . ?
C4A C3A H31A 111.1 . . ?
C2A C3A H31A 111.1 . . ?
C4A C3A H31B 111.1 . . ?
C2A C3A H31B 111.1 . . ?
H31A C3A H31B 109.1 . . ?
O3A C4A C5A 108.91(11) . . ?
O3A C4A C3A 110.84(13) . . ?
C5A C4A C3A 103.12(11) . . ?
O3A C4A H4A 111.2 . . ?
C5A C4A H4A 111.2 . . ?
C3A C4A H4A 111.2 . . ?
N1A C5A C4A 102.61(11) . . ?
N1A C5A H51A 111.2 . . ?
C4A C5A H51A 111.2 . . ?
N1A C5A H51B 111.2 . . ?
C4A C5A H51B 111.2 . . ?
H51A C5A H51B 109.2 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C6 N1B C2B 114(2) . . ?
C6 N1B C5B 128(3) . . ?
C2B N1B C5B 113(2) . . ?
O2B C1B O1B 122(3) . . ?
O2B C1B C2B 117(2) . . ?
O1B C1B C2B 119(3) . . ?
N1B C2B C3B 102.2(19) . . ?
N1B C2B C1B 112(3) . . ?
C3B C2B C1B 113(2) . . ?
N1B C2B H2B 109.8 . . ?
C3B C2B H2B 109.8 . . ?
C1B C2B H2B 109.8 . . ?
C4B C3B C2B 107.9(19) . . ?
C4B C3B H32A 110.1 . . ?
C2B C3B H32A 110.1 . . ?
C4B C3B H32B 110.1 . . ?
C2B C3B H32B 110.1 . . ?
H32A C3B H32B 108.4 . . ?
O3B C4B C3B 110(3) . . ?
O3B C4B C5B 108(3) . . ?
C3B C4B C5B 104(2) . . ?
O3B C4B H4B 111.6 . . ?
C3B C4B H4B 111.6 . . ?
C5B C4B H4B 111.6 . . ?
N1B C5B C4B 102(2) . . ?
N1B C5B H52A 111.4 . . ?
C4B C5B H52A 111.4 . . ?
N1B C5B H52B 111.4 . . ?
C4B C5B H52B 111.4 . . ?
H52A C5B H52B 109.3 . . ?
N1B C6 O4 127.2(16) . . ?
O4 C6 N1A 118.99(11) . . ?
N1B C6 C7 110.5(15) . . ?
O4 C6 C7 121.83(12) . . ?
N1A C6 C7 119.16(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7D C7 H7E 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 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
C6 N1A C2A C1A -57.28(16) . . . . ?
C5A N1A C2A C1A 126.38(12) . . . . ?
C6 N1A C2A C3A -178.18(11) . . . . ?
C5A N1A C2A C3A 5.47(14) . . . . ?
O2A C1A C2A N1A 152.12(13) . . . . ?
O1A C1A C2A N1A -32.41(15) . . . . ?
O2A C1A C2A C3A -91.71(16) . . . . ?
O1A C1A C2A C3A 83.76(13) . . . . ?
N1A C2A C3A C4A -27.22(12) . . . . ?
C1A C2A C3A C4A -149.65(10) . . . . ?
C2A C3A C4A O3A -77.59(13) . . . . ?
C2A C3A C4A C5A 38.82(12) . . . . ?
C6 N1A C5A C4A -157.47(14) . . . . ?
C2A N1A C5A C4A 18.53(14) . . . . ?
O3A C4A C5A N1A 82.85(13) . . . . ?
C3A C4A C5A N1A -34.92(12) . . . . ?
C6 N1B C2B C3B -167(4) . . . . ?
C5B N1B C2B C3B -11(4) . . . . ?
C6 N1B C2B C1B -45(4) . . . . ?
C5B N1B C2B C1B 110(4) . . . . ?
O2B C1B C2B N1B -53(4) . . . . ?
O1B C1B C2B N1B 143(4) . . . . ?
O2B C1B C2B C3B 62(4) . . . . ?
O1B C1B C2B C3B -102(4) . . . . ?
N1B C2B C3B C4B -11(4) . . . . ?
C1B C2B C3B C4B -132(3) . . . . ?
C2B C3B C4B O3B -87(3) . . . . ?
C2B C3B C4B C5B 28(3) . . . . ?
C6 N1B C5B C4B 180(4) . . . . ?
C2B N1B C5B C4B 29(5) . . . . ?
O3B C4B C5B N1B 83(4) . . . . ?
C3B C4B C5B N1B -33(4) . . . . ?
C2B N1B C6 O4 -25(5) . . . . ?
C5B N1B C6 O4 -176(3) . . . . ?
C2B N1B C6 C7 163(3) . . . . ?
C5B N1B C6 C7 12(5) . . . . ?
C2A N1A C6 O4 -1.14(18) . . . . ?
C5A N1A C6 O4 174.60(13) . . . . ?
C2A N1A C6 C7 177.81(11) . . . . ?
C5A N1A C6 C7 -6.5(2) . . . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_imi_80
_database_code_depnum_ccdc_archive 'CCDC 2014111'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Novartis Pharma, Basel, Switzerland
Germany
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'Invariom modelling (Acta Cryst. A61, 314--320)'
O O 0.0110 0.0060 'Invariom modelling (Acta Cryst. A61, 314--320)'
N N 0.0060 0.0030 'Invariom modelling (Acta Cryst. A61, 314--320)'
C C 0.0030 0.0020 'Invariom modelling (Acta Cryst. A61, 314--320)'
H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)'


_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '20-Mar-03 T08:16:19-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.19(3)
_cell_length_b                   11.054(2)
_cell_length_c                   15.31(6)
_cell_measurement_reflns_used    23396
_cell_measurement_temperature    80K(2)
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      1.5
_cell_volume                     1386(8)
_chemical_formula_sum            'C12 H19 N3 O5 S'
_chemical_formula_weight         317.36
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  
;
Dittrich et al, (2013)
Volkov et al, (2006)
;

_diffrn_ambient_temperature      80K(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.460
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2378
_diffrn_reflns_point_group_measured_fraction_full 0.578
_diffrn_reflns_point_group_measured_fraction_max 0.564
_diffrn_reflns_theta_full        16.022
_diffrn_reflns_theta_max         19.167
_diffrn_reflns_theta_min         1.471
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS version 2015/1 (G. M. Sheldrick, 2015)
;
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.6836
_exptl_crystal_F_000             672
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.0045
_exptl_crystal_size_min          0.0011
_iucr_instruction_details        
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 6.03 (Jul 23 2008)$             22-Dec-12!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE IMI_80  
CELL      8.1910   11.0536   15.3050    90.000    90.000    90.000
WAVE     0.4769
CELLSD    0.0320    0.0020    0.0580     0.000     0.000     0.000
LATT  A P
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
BANK VM 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDLSM
SELECT  *model 4 2 1 0 based_on F^2 test 
SELECT  cycle 10 dampk 1. cmin 0.6 cmax 1. eigcut 1.d-09 convcrit 0.0
SAVE  deriv lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F
5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
S    CHFW CHFW CSZD    2   2  -2   0   6  -4   0   0   0   0
0   0   0   0   0   0   0   0  0.0612  0.0555  0.285
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0036  0.0026  0.580
N    CHFW CHFW CSZD    2  -2   0   0  -3   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0018  0.0014  0.936
C    CHFW CHFW CSZD    2  -2   0   0  -2   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0006  0.0007  0.665
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
S(1)     DUM1      Z  S(1)     C(2)     Y   R   2  1   1   4  _mm2
O(1)     C(6)      Z  O(1)     N(1)     Y   R   2  2   2   4  _mm2
O(2)     C(7)      X  O(2)     O(3)     Y   R   2  2   3   4  _mz
O(3)     C(7)      X  O(3)     O(2)     Y   R   2  2   3   4  _mz
O(4)     C(11)     X  O(4)     H(4O)    Y   R   2  2   4   4  _mz
O(1W)    DUM2      Z  O(1W)    H(2W)    Y   R   2  2   5   4  _mm2
N(1)     DUM3      Z  N(1)     C(6)     Y   R   2  3   6   4  _3
N(2)     C(10)     X  N(2)     C(9)     Y   R   2  3   7   4  _mz
N(3)     C(10)     Z  N(3)     H(31N)   Y   R   2  3   8   4  _mm2
C(1)     C(2)      X  C(1)     N(1)     Y   R   2  4   9   4  _mz
C(2)     S(1)      X  C(2)     C(1)     Y   R   2  4  10   4  _mz
C(3)     DUM4      Z  C(3)     C(2)     Y   R   2  4  11   4  _mm2
C(4)     N(1)      X  C(4)     H(4A)    Y   R   2  4  12   4  _mz
C(5)     H(5)      Z  C(5)     C(11)    X   R   2  4  13   4  _3my
C(6)     O(1)      X  C(6)     N(1)     Y   R   2  4  14   4  _mz
C(7)     O(2)      X  C(7)     O(3)     Y   R   2  4  15   4  _mz
C(8)     S(1)      X  C(8)     C(9)     Y   R   2  4  16   4  _mz
C(9)     N(2)      X  C(9)     C(8)     Y   R   2  4  17   4  _mz
C(10)    N(3)      X  C(10)    N(2)     Y   R   2  4  18   4  _mz
C(11)    O(4)      X  C(11)    C(12)    Y   R   2  4  19   4  _mz
C(12)    C(11)     Z  C(12)    H(12C)   X   R   2  4  20   4  _3my
H(4O)    O(4)      Z  H(4O)    C(11)    Y   R   2  5  21   4  _6
H(1W)    O(1W)     Z  H(1W)    H(2W)    Y   R   2  5  22   4  _6
H(2W)    O(1W)     Z  H(2W)    H(1W)    Y   R   2  5  22   4  _6
H(2)     N(2)      Z  H(2)     C(10)    Y   R   2  5  23   4  _6
H(31N)   N(3)      Z  H(31N)   C(10)    Y   R   2  5  24   4  _6
H(32N)   N(3)      Z  H(32N)   C(10)    Y   R   2  5  24   4  _6
H(3A)    C(3)      Z  H(3A)    C(2)     Y   R   2  5  25   4  _6
H(3B)    C(3)      Z  H(3B)    C(2)     Y   R   2  5  25   4  _6
H(4A)    C(4)      Z  H(4A)    N(1)     Y   R   2  5  26   4  _6
H(5)     C(5)      Z  H(5)     C(11)    Y   R   2  5  27   4  _6
H(8A)    C(8)      Z  H(8A)    S(1)     Y   R   2  5  28   4  _6
H(8B)    C(8)      Z  H(8B)    S(1)     Y   R   2  5  28   4  _6
H(9A)    C(9)      Z  H(9A)    N(2)     Y   R   2  5  29   4  _6
H(9B)    C(9)      Z  H(9B)    N(2)     Y   R   2  5  29   4  _6
H(10)    C(10)     Z  H(10)    N(3)     Y   R   2  5  30   4  _6
H(11)    C(11)     Z  H(11)    O(4)     Y   R   2  5  31   4  _6
H(12A)   C(12)     Z  H(12A)   C(11)    Y   R   2  5  32   4  _6
H(12B)   C(12)     Z  H(12B)   C(11)    Y   R   2  5  32   4  _6
H(12C)   C(12)     Z  H(12C)   C(11)    Y   R   2  5  32   4  _6
DUM0       0.000000  0.000000  0.000000
DUM1       0.444602  0.574202  0.414444
DUM2       0.575162  0.375854  0.722539
DUM3       0.473261  0.801540  0.531719
DUM4       0.398806  0.760362  0.479683
END ATOM
GROUP2  S(1) O(1) O(2) O(3) O(4) N(1) N(2) N(3) C(1) C(2) C(3)
C(4) C(5) C(6) C(7) C(8) C(9) C(10) C(11) C(12) H(4O)
GROUP2  H(2) H(31N) H(32N) H(3A) H(3B) H(4A) H(5) H(8A) H(8B)
H(9A) H(9B) H(10) H(11) H(12A) H(12B) H(12C)
KEEP CHARGE GROUP2
GROUP3  O(1W) H(1W) H(2W)
KEEP CHARGE GROUP3
!------------------------------------------------------------------------------
!GROUP2   atom1 atom2 ...
KEEP     kappa  1  2  3  4  5
KEEP     charge group1
!KEEP     rigid group1
!RESET    bond C(1) H(1) 1.09 ...
! RESET BOND O(4) H(4O) 0.960720! it was 0.839999 A before.
! RESET BOND O(1W) H(1W) 0.961770! it was 0.898596 A before.
! RESET BOND O(1W) H(2W) 0.961770! it was 0.828339 A before.
! RESET BOND N(2) H(2) 1.005943! it was 0.880003 A before.
! RESET BOND N(3) H(31N) 1.015891! it was 0.879995 A before.
! RESET BOND N(3) H(32N) 1.015891! it was 0.879995 A before.
! RESET BOND C(3) H(3A) 1.093740! it was 0.989999 A before.
! RESET BOND C(3) H(3B) 1.093740! it was 0.989995 A before.
! RESET BOND C(4) H(4A) 1.101030! it was 0.999991 A before.
! RESET BOND C(5) H(5) 1.095960! it was 0.999998 A before.
! RESET BOND C(8) H(8A) 1.089328! it was 0.989998 A before.
! RESET BOND C(8) H(8B) 1.089328! it was 0.989997 A before.
! RESET BOND C(9) H(9A) 1.099320! it was 0.989990 A before.
! RESET BOND C(9) H(9B) 1.099320! it was 0.990005 A before.
! RESET BOND C(10) H(10) 1.082939! it was 0.949999 A before.
! RESET BOND C(11) H(11) 1.098228! it was 1.000002 A before.
! RESET BOND C(12) H(12A) 1.091370! it was 0.979998 A before.
! RESET BOND C(12) H(12B) 1.091370! it was 0.980006 A before.
! RESET BOND C(12) H(12C) 1.091370! it was 0.979992 A before.
! RESET BOND C(12) H(12C) 1.091370! it was 0.979992 A before.

WEIGHT   -2.0 .0 .0 .0 .0 0.3333
!SWAT g 0.00 U 0.00
SKIP      *obs -500. 1.d10  *sigobs 2. 1.d06 sinthl 0. 2.
PRINT    sinthl .0 2.  *obs -500. 15. delta 0. 10. *del% 80 100
extcn 80. 100. *abssc
!EXTCN    *iso aniso *type_1 type_2 type_3 distr_g *distr_l msc_0  msc_1
DMSDA    1.1  1.8
FOUR     fmod1 4 2 0 0  fmod2 -1 2 0 0
!CON      num1 par1/iat1 num2 par2/iat2 ... = num0
!These are riding hydrogen constraints.
CON 1.0 X/5  -1.0 X/22 = 0
CON 1.0 Y/5 -1.0 Y/22 = 0
CON 1.0 Z/5 -1.0 Z/22 = 0! Atom 5 is O(4), atom 22 is H(4O)
CON 1.0 X/6  -1.0 X/23 = 0
CON 1.0 Y/6 -1.0 Y/23 = 0
CON 1.0 Z/6 -1.0 Z/23 = 0! Atom 6 is O(1W), atom 23 is H(1W)
CON 1.0 X/6  -1.0 X/24 = 0
CON 1.0 Y/6 -1.0 Y/24 = 0
CON 1.0 Z/6 -1.0 Z/24 = 0! Atom 6 is O(1W), atom 24 is H(2W)
CON 1.0 X/8  -1.0 X/25 = 0
CON 1.0 Y/8 -1.0 Y/25 = 0
CON 1.0 Z/8 -1.0 Z/25 = 0! Atom 8 is N(2), atom 25 is H(2)
CON 1.0 X/9  -1.0 X/26 = 0
CON 1.0 Y/9 -1.0 Y/26 = 0
CON 1.0 Z/9 -1.0 Z/26 = 0! Atom 9 is N(3), atom 26 is H(31N)
CON 1.0 X/9  -1.0 X/27 = 0
CON 1.0 Y/9 -1.0 Y/27 = 0
CON 1.0 Z/9 -1.0 Z/27 = 0! Atom 9 is N(3), atom 27 is H(32N)
CON 1.0 X/12  -1.0 X/28 = 0
CON 1.0 Y/12 -1.0 Y/28 = 0
CON 1.0 Z/12 -1.0 Z/28 = 0! Atom 12 is C(3), atom 28 is H(3A)
CON 1.0 X/12  -1.0 X/29 = 0
CON 1.0 Y/12 -1.0 Y/29 = 0
CON 1.0 Z/12 -1.0 Z/29 = 0! Atom 12 is C(3), atom 29 is H(3B)
CON 1.0 X/13  -1.0 X/30 = 0
CON 1.0 Y/13 -1.0 Y/30 = 0
CON 1.0 Z/13 -1.0 Z/30 = 0! Atom 13 is C(4), atom 30 is H(4A)
CON 1.0 X/14  -1.0 X/31 = 0
CON 1.0 Y/14 -1.0 Y/31 = 0
CON 1.0 Z/14 -1.0 Z/31 = 0! Atom 14 is C(5), atom 31 is H(5)
CON 1.0 X/17  -1.0 X/32 = 0
CON 1.0 Y/17 -1.0 Y/32 = 0
CON 1.0 Z/17 -1.0 Z/32 = 0! Atom 17 is C(8), atom 32 is H(8A)
CON 1.0 X/17  -1.0 X/33 = 0
CON 1.0 Y/17 -1.0 Y/33 = 0
CON 1.0 Z/17 -1.0 Z/33 = 0! Atom 17 is C(8), atom 33 is H(8B)
CON 1.0 X/18  -1.0 X/34 = 0
CON 1.0 Y/18 -1.0 Y/34 = 0
CON 1.0 Z/18 -1.0 Z/34 = 0! Atom 18 is C(9), atom 34 is H(9A)
CON 1.0 X/18  -1.0 X/35 = 0
CON 1.0 Y/18 -1.0 Y/35 = 0
CON 1.0 Z/18 -1.0 Z/35 = 0! Atom 18 is C(9), atom 35 is H(9B)
CON 1.0 X/19  -1.0 X/36 = 0
CON 1.0 Y/19 -1.0 Y/36 = 0
CON 1.0 Z/19 -1.0 Z/36 = 0! Atom 19 is C(10), atom 36 is H(10)
CON 1.0 X/20  -1.0 X/37 = 0
CON 1.0 Y/20 -1.0 Y/37 = 0
CON 1.0 Z/20 -1.0 Z/37 = 0! Atom 20 is C(11), atom 37 is H(11)
CON 1.0 X/21  -1.0 X/38 = 0
CON 1.0 Y/21 -1.0 Y/38 = 0
CON 1.0 Z/21 -1.0 Z/38 = 0! Atom 21 is C(12), atom 38 is H(12A)
CON 1.0 X/21  -1.0 X/39 = 0
CON 1.0 Y/21 -1.0 Y/39 = 0
CON 1.0 Z/21 -1.0 Z/39 = 0! Atom 21 is C(12), atom 39 is H(12B)
CON 1.0 X/21  -1.0 X/40 = 0
CON 1.0 Y/21 -1.0 Y/40 = 0
CON 1.0 Z/21 -1.0 Z/40 = 0! Atom 21 is C(12), atom 40 is H(12C)

!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
S(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1W)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(5)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(6)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(7)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(8)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(11)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(12)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4O)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(31N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(32N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(5)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(11)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12A)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12B)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12C)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
EXTCN   0000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDFFT
SELECT   *fobs *fmod1 fmod2  snlmin 0. snlmax 2.  sig 3. phase 0.
SELECT   gridsize 0.2 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDFOUR
SELECT   *fobs *fmod1 fmod2 print snlmin 0. snlmax 2.
GRID     *3-points perp cryst
ATOM     label ato(1) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(2) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(3) symm 1 trans 0 0 0 *mark on plot
LIMITS   xmin -2.0 xmax 2.0 nx 50
LIMITS   ymin -2.0 ymax 2.0 ny 50
LIMITS   zmin  0.0 zmax 0.0 nz  1
END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPROP
!
!-----General section-----
!
SIZE     napl 8
MODEL    iam *multipole
! *au will print results in a.u. but input is always given in Ang
SELECT   numdx  esd  au  verbose 1
PROPERTY *rho gradrho d2rho nucpot core valence defden esp ef efg
!
! Define the cluster of atoms to be included:
!CRYSTAL alim [amin] [amax] blim [bmin] [bmax] clim [cmin] [cmax]
!APPLY    symm 1 translations 0 0 0 ato(1) ato(2) ...
!GROUP    ato(1) ato(2) ... (atom label)
!OMIT     1 2 ... 4 -8 (number in atom list)
!
! Parameters for topological analysis:
SELECT   cpcut 1.0d-6 lmax 4  nstep 20  rcut 4.0 
SELECT   scale 0.05  dx 0.001  ds 0.005 
SELECT   rEcrit 0.00001  rNcrit 0.00001
!
! Parameters for the integration routine:
ODESOLVE *rk bs eps 1.D-06 stepi 0.01
QUADINT  iqt 2  Nrad 50  Nang 194  Becke  *Stock
!
! Method for calculation of ESP/EF/EFG
EPFG  EP aMM mMM *EPMM  rCrit1 6.0 rCrit2 15.
! Origin of the coordinate system for molecular moments
ORIGIN  *mass charge geom ucell
!
! Export atomic moments to Orient/MIN16
!EXPORT  *orient *min16 lmax [4] nmol [k] natmol [i=1..k]
!
!------End of General section-----
!
! Atomic/Molecular moments from pseudoatoms :
MULTMOM
!
! Calculate d-orbital populations for transition metals
!D-POP use *Pv *P00
!
! Atomic/Molecular from STOCKHOLDER partitioning:
!STOCKMOM atoms all *unique select ato(1) ato(2) ...
!
! Evaluation of intermolecular interaction energy and lattice energy:
!
!ATATPOT  *EXREP spack  wilcox lj *saptP  saptA
!ATATPOT  *DISPR spack  wilcox lj *saptP  saptA
!ATATPOT   INDUC                   saptP  saptA
!HBONDS   atoH(1) ato(1) rHBOND(1) atoH(2) ato(2) rHBOND(2) ...
!HPOLAR   atoH(1) atoH(2) ....
!
!INTEREN  frag 1  nat1 -nat2 *neutral
!INTEREN  frag 2  nat3 -nat4 *neutral
!INTEREN  EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!LATEN    frag1 1 -10  *neutral
!LATEN    radii  0. 100. 
!LATEN    EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
NUCPROP (*)all (*)selected [n1] [n2] [-n3] ...
!
! Atomic charges fitting electrostatic potential:
!QFIT     grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN ato(1) ato(2) ...
!
! Function plots:
!POINT    x y z
!LINE     ato(1) ato(2)  npts 50
!LINE     points x1 y1 z1 x2 y2 z2 npts 50
!VECPLOT  *labels *zcut 1.2 omitrad 0.2 *vcut 0.8  vscale 1. xytol 0.4
!MAP      atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP      bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CUBE     centre x y z   npts 30  stepsize 0.1
!CUBE     ato(1) ato(2)  npts 20  stepsize 0.1
!CUBE     hirshf xd_iam_mol.grd xd_iam_xtal.grd
!
! Gradient field plots (only for rho and esp functions):
!TRAJPLT  origin atom ato(1)
!TRAJPLT  xaxis  atom ato(2) Xdim1 -3.0 Xdim2 3.0
!TRAJPLT  yaxis  point x y z Ydim1 -3.0 Ydim2 3.0
!TRAJPLT  mark *atoms *labels *bonds *cps *basins *hbonds
!TRAJPLT  params Circle 0.1 ATrad 0.05 CPrad 0.08 CPgrid 0.3 CPlim 1.0d-4
!TRAJPLT  *plot *plane npath 36 *zcut 0.3 *xytol 0.5 *all select ato(1)
!
! Local Source Function (only for rho and esp functions):
!SOURCE   refpoint x y z
!SOURCE   point x y z 
!SOURCE   line  ato(1) ato(2)  npts 50
!SOURCE   map atoms ato(1) ato(2) ato(3) npts 100 stepsize 0.1
!SOURCE   cube ato(1) ato(2) ato(3) npts 20 stepsize 0.1
!
! Topological analysis:
!CPSEARCH bond ato(1) ato(2)
!CPSEARCH bond rmin  1.2 rmax  1.6
!CPSEARCH ring ato(1) ato(2) ...
!CPSEARCH shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH bubble ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH point x y z
!CPSEARCH line vec1 x1 y1 z1  vec2 x2 y2 z2  npts 15
!CPSEARCH start file.cps
!BPATH    ato(1) ato(2) algrithm 2
!MOLGR    *auto level 1 rmin 0.8 rmax 3.5  algrithm 2  profile
!
! Atomic basin integration:
!TOPINT step 0.01 accur 0.001 rmax 8.0 nmax 20
!TOPINT spheres ato(1) r1 ato(2) r2 .....
!TOPINT atoms all *unique select ato(1) ato(2) ...
!
! DFT Energy calculation:
!DFTENERG *run  rCrit 1.D-04
!
END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDGEOM
SELECT   rmin 0.8 rmax 1.8  tor *ato *bon *ang loc non *export
END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDVIB
SELECT   temp 100. scale 1. *nlinear linear
MODES    *all frqmin 0. frqmax 1500.
!MODES    include 1 2 3 ...
!MODES    exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE TOPXD
SIZE napl 2000
COMT just a comment for this run
DEBG symeqv deriv check
TRSH eigenvec 1.0d-10 nr 1.D-08
CGEN alim -0.5 1.5 blim -0.5 1.5  clim -0.5 1.5
MPAR  rcut 4.0d0  dstep 5.d-3  au iam esp
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0
Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi
32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav
rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPDF
SELECT   atom atom(1) scale 1.0 orth
CUMORD   second  third  fourth
GRID     3-points *cryst
!ATOM     label atom(2) symm 1 trans 0 0 0
!ATOM     xyz  0. 0. 0.
LIMITS   xmin -0.8  xmax 0.8  nx 51
LIMITS   ymin -0.8  ymax 0.8  ny 51
LIMITS   zmin -0.8  zmax 0.8  nz 51
END  XDPDF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDHKL
SELECT   *merge  zero  remove  crypher
SELECT   export  stlmin 0.0 stlmax 1.1 nbatch -1
INPUT    xd.hkl
END  XDHKL
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDSFR
SELECT  *resol  hklim  hklist  print 100  Uiso 0.0
SELECT  title <title string>
UCELL   30.0 30.0 30.0 90.0 90.0 90.0
WFNFL   file <wfn filename>
INT3D   iqt  1  Nr 70  Nang 590
RESOL   stlmin  0  stlmax 1.1
HKLIM   hmin -10  hmax 10  kmin -10  kmax 10  lmin -10  lmax 10
HKLIST  file <hkl listfile>  maxref -1
EXPORT  *xd  *shelx  crystal  nbatch -1
END  XDSFR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 6.03 (Jul 23 2008)$          16-Mar-03!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   IMI_80   MODEL   4  2  1  0
LIMITS nat    40 ntx  31 lmx  4 nzz  32 nto  0 nsc  20 ntb   5 nov    247
USAGE     40   2  4  32   0   1   0  57   5   4   247   1  10  5
0.028421  0.039010  0.028421  0.039010  0.026232  0.054972
2.353296 0.113E+05
 -2.000000  0.000000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.4446020000   0.5742020000   0.4144440000
   0.5751620000   0.3758540000   0.7225390000
   0.4732610000   0.8015400000   0.5317190000
   0.3988060000   0.7603620000   0.4796830000
S(1)      3 2   42   1  11 2  1  1 4  1   0  0.470764  0.505725
0.454788 1.0000
  0.009402  0.004622  0.009398  0.000758 -0.000070 -0.000129
6.1380  0.0000  0.0000  0.0000 -0.0900 -0.0335  0.0000  0.0000
0.1893  0.0000
-0.0686  0.0000  0.0000 -0.1770  0.0000  0.0000  0.0000 -0.0369
0.0000  0.0000
 -0.0524  0.0000  0.0000  0.0000  0.0124  0.0000
O(1)      3 2   15   2   7 2  2  2 4  1   0  0.579846  0.904497
0.651868 1.0000
  0.014347  0.015011  0.010169 -0.006276 -0.005843  0.003191
6.1166  0.0000  0.0000  0.0000 -0.0675  0.0293  0.0000  0.0000
-0.1531  0.0000
0.0283  0.0000  0.0000  0.0172  0.0000  0.0000  0.0000 -0.0118
0.0000  0.0000
  0.0113  0.0000  0.0000  0.0000 -0.0026  0.0000
O(2)      1 2   16   3   4 2  2  3 4  1   0  0.350078  0.678616
0.716147 1.0000
  0.016250  0.009934  0.008554 -0.000650  0.001597  0.000178
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(3)      1 2   16   4   3 2  2  3 4  1   0  0.422433  0.514249
0.639455 1.0000
  0.016783  0.006182  0.011281  0.000045 -0.000903  0.002526
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(4)      1 2   20   5  22 2  2  4 4  1   0  0.432251  1.135573
0.406653 1.0000
  0.010598  0.010951  0.014718 -0.002133 -0.000575  0.005276
6.0788  0.0000 -0.0536 -0.0866  0.0000  0.1041  0.0000  0.0000
-0.0280  0.0420
0.0000 -0.0147 -0.0263  0.0000  0.0000  0.0650 -0.0215  0.0106
0.0000  0.0000
  0.0042  0.0027  0.0000  0.0000  0.0149  0.0153
O(1W)     3 2   43   6  24 2  2  5 4  1   0  0.687111  0.403302
0.707335 1.0000
  0.010368  0.010461  0.014330 -0.001251  0.000635 -0.000357
5.6712  0.0000  0.0000  0.0000 -0.1631 -0.0141  0.0000  0.0000
0.1315  0.0000
-0.0386  0.0000  0.0000 -0.0611  0.0000  0.0000  0.0000 -0.0182
0.0000  0.0000
 -0.0269  0.0000  0.0000  0.0000  0.0045  0.0000
N(1)      3 2   44   7  15 2  3  6 4  1   0  0.370889  0.822773
0.563020 1.0000
  0.007541  0.007106  0.007403  0.000607  0.001246 -0.000108
5.1519  0.0000  0.0000  0.0000 -0.0943  0.1166  0.0000  0.0000
0.0000  0.0000
-0.0742  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1282 -0.0124
0.0000  0.0000
  0.0000  0.0000  0.0000 -0.0427  0.0000  0.0000
N(2)      1 2   19   8  18 2  3  7 4  1   0  0.689277  0.387982
0.288962 1.0000
  0.008780  0.008846  0.014301  0.000265  0.001563 -0.001262
4.9222  0.0000  0.0141  0.0079  0.0000  0.0079  0.0000  0.0000
0.0082 -0.0006
0.0000  0.0269 -0.0038  0.0000  0.0000  0.1569  0.0268  0.0102
0.0000  0.0000
  0.0096 -0.0041  0.0000  0.0000  0.0085  0.0003
N(3)      3 2   19   9  26 2  3  8 4  1   0  0.729864  0.185623
0.322899 1.0000
  0.012149  0.009692  0.016347  0.002511  0.000974  0.000113
4.7634  0.0000  0.0000  0.0000  0.0231 -0.0055  0.0000  0.0000
0.0191  0.0000
0.1217  0.0000  0.0000  0.1198  0.0000  0.0000  0.0000 -0.0124
0.0000  0.0000
 -0.0095  0.0000  0.0000  0.0000  0.0140  0.0000
C(1)      1 2   11  10   7 2  4  9 4  1   0  0.394120  0.694589
0.564373 1.0000
  0.008173  0.004637  0.008046  0.000132  0.001277 -0.000602
4.0926  0.0000  0.0715 -0.0210  0.0000 -0.1738  0.0000  0.0000
0.0722  0.0226
0.0000  0.0607 -0.0071  0.0000  0.0000  0.2513  0.0058  0.0057
0.0000  0.0000
  0.0226 -0.0073  0.0000  0.0000 -0.0311  0.0096
C(2)      1 2    1  11  10 2  4 10 4  1   0  0.427647  0.654063
0.482635 1.0000
  0.008565  0.005143  0.007500  0.000535  0.001070 -0.000123
4.1676  0.0000 -0.0430  0.0469  0.0000 -0.1600  0.0000  0.0000
-0.0561 -0.0600
0.0000 -0.0235  0.0489  0.0000  0.0000  0.2154  0.0635  0.0074
0.0000  0.0000
 -0.0008 -0.0202  0.0000  0.0000  0.0122 -0.0092
C(3)      3 2   45  12  11 2  4 11 4  1   0  0.431294  0.756701
0.416719 1.0000
  0.010869  0.005401  0.009006  0.000342 -0.000982  0.001232
3.9428  0.0000  0.0000  0.0000  0.0068 -0.0023  0.0000  0.0000
0.0044  0.0000
-0.0061  0.0000  0.0000 -0.2812  0.0000  0.0000  0.0000 -0.0696
0.0000  0.0000
  0.0156  0.0000  0.0000  0.0000  0.0480  0.0000
C(4)      1 2    7  13  30 2  4 12 4  1   0  0.372966  0.865978
0.470354 1.0000
  0.008413  0.005889  0.007098 -0.000522 -0.001050  0.000853
4.0339  0.0000 -0.0294 -0.0011  0.0000  0.0272  0.0000  0.0000
-0.0322  0.0024
0.0000 -0.1400 -0.1912  0.0000  0.0000  0.1836 -0.0328  0.0336
0.0000  0.0000
 -0.0317  0.0750  0.0000  0.0000  0.0276  0.0319
C(5)      3 1   31  14  20 2  4 13 4  1   0  0.497875  0.965068
0.497710 1.0000
  0.007666  0.007043  0.008774 -0.000258 -0.000079 -0.000107
3.9790  0.0000  0.0000  0.0000 -0.0110 -0.0010  0.0000  0.0000
0.0000  0.0000
0.2161  0.0000  0.0000  0.0000  0.0000  0.1846  0.0000  0.0553
0.0000  0.0000
  0.0000  0.0000 -0.0656  0.0000  0.0000  0.0000
C(6)      1 2    2  15   7 2  4 14 4  1   0  0.498313  0.900775
0.586548 1.0000
  0.007924  0.007753  0.006418 -0.000898 -0.001654  0.000229
3.9572  0.0000  0.0708 -0.0273  0.0000 -0.2359  0.0000  0.0000
0.1061  0.0245
0.0000  0.0171 -0.0042  0.0000  0.0000  0.2706 -0.0080  0.0112
0.0000  0.0000
  0.0019 -0.0030  0.0000  0.0000 -0.0623  0.0101
C(7)      1 2    3  16   4 2  4 15 4  1   0  0.388011  0.625115
0.647191 1.0000
  0.008754  0.006180  0.008436 -0.000835  0.000040  0.001363
4.0887  0.0000  0.0140  0.0286  0.0000 -0.2296  0.0000  0.0000
0.0596 -0.0714
0.0000  0.0037  0.0096  0.0000  0.0000  0.2736  0.0670  0.0084
0.0000  0.0000
  0.0143 -0.0161  0.0000  0.0000 -0.0085 -0.0453
C(8)      1 2    1  17  18 2  4 16 4  1   0  0.454812  0.511356
0.336158 1.0000
  0.013829  0.008483  0.011131  0.003752  0.000740 -0.000683
4.0653  0.0000 -0.0142 -0.0027  0.0000  0.0324  0.0000  0.0000
-0.0477 -0.0029
0.0000 -0.1233 -0.1944  0.0000  0.0000  0.1553 -0.0478  0.0060
0.0000  0.0000
 -0.0283  0.0749  0.0000  0.0000  0.0254  0.0133
C(9)      1 2    8  18  17 2  4 17 4  1   0  0.511065  0.391225
0.298745 1.0000
  0.008792  0.010090  0.016255  0.000670  0.001246 -0.003389
3.8671  0.0000 -0.0199  0.0110  0.0000  0.0163  0.0000  0.0000
-0.0337 -0.0059
0.0000 -0.1339 -0.1720  0.0000  0.0000  0.1776 -0.0445  0.0086
0.0000  0.0000
 -0.0279  0.0714  0.0000  0.0000  0.0321  0.0230
C(10)     1 2    9  19   8 2  4 18 4  1   0  0.780316  0.291118
0.296129 1.0000
  0.009578  0.010395  0.011246  0.001674  0.000005 -0.000935
3.9256  0.0000  0.0053 -0.0089  0.0000 -0.2391  0.0000  0.0000
0.0027 -0.0077
0.0000  0.0168  0.0158  0.0000  0.0000  0.2880  0.0315  0.0121
0.0000  0.0000
  0.0149 -0.0275  0.0000  0.0000 -0.0062 -0.0002
C(11)     1 2    5  20  21 2  4 19 4  1   0  0.442149  1.095940
0.495373 1.0000
  0.007416  0.005645  0.012079  0.000014  0.002016  0.001160
3.9491  0.0000 -0.0526  0.0037  0.0000  0.0464  0.0000  0.0000
-0.0694 -0.0014
0.0000 -0.1425 -0.1951  0.0000  0.0000  0.1916 -0.0303  0.0292
0.0000  0.0000
 -0.0480  0.0772  0.0000  0.0000  0.0415  0.0271
C(12)     3 1   20  21  40 2  4 20 4  1   0  0.563489  1.176827
0.542665 1.0000
  0.013598  0.007122  0.016570 -0.001713  0.000291 -0.000303
3.8158  0.0000  0.0000  0.0000  0.0101 -0.0042  0.0000  0.0000
0.0000  0.0000
0.2167  0.0000  0.0000  0.0000  0.0000  0.1682  0.0000  0.0262
0.0000  0.0000
  0.0000  0.0000 -0.0748  0.0000  0.0000  0.0000
H(4O)     3 2    5  22  20 2  5 21 4  1   0  0.329725  1.110858
0.381936 1.0000
  0.011187  0.016867  0.007749 -0.005965 -0.003531  0.003201
0.9359  0.0000  0.0000  0.0000  0.2069  0.0951  0.0000  0.0000
0.0000  0.0000
0.0171  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0278
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W)     3 2    6  23  24 2  5 22 4  1   0  0.584412  0.439282
0.691438 1.0000
  0.007991  0.019801  0.025855  0.002103 -0.001688  0.004456
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2W)     3 2    6  24  23 2  5 22 4  1   0  0.668911  0.332181
0.742201 1.0000
  0.016176  0.017032  0.026506 -0.003148  0.003084  0.011956
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2)      3 2    8  25  19 2  5 23 4  1   0  0.746137  0.466521
0.275676 1.0000
  0.028657  0.013813  0.035919 -0.003185  0.007022  0.002890
0.9331  0.0000  0.0000  0.0000  0.1898  0.0846  0.0000  0.0000
0.0000  0.0000
0.0269  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0118
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(31N)    3 2    9  26  19 2  5 24 4  1   0  0.611174  0.173911
0.340200 1.0000
  0.008803  0.017180  0.025294  0.002281  0.003320  0.001154
0.8268  0.0000  0.0000  0.0000  0.2050  0.1073  0.0000  0.0000
0.0000  0.0000
0.0459  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0219
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(32N)    3 2    9  27  19 2  5 24 4  1   0  0.809151  0.115123
0.326471 1.0000
  0.007693  0.012241  0.024677  0.001468  0.001021  0.001966
0.8268  0.0000  0.0000  0.0000  0.2050  0.1073  0.0000  0.0000
0.0000  0.0000
0.0459  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0219
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3A)     3 2   12  28  11 2  5 25 4  1   0  0.348785  0.738628
0.362068 1.0000
  0.027602  0.018108  0.011930  0.002268 -0.006996 -0.003401
0.9930  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3B)     3 2   12  29  11 2  5 25 4  1   0  0.554698  0.771050
0.391466 1.0000
  0.019862  0.019540  0.019206 -0.001451  0.007880  0.000786
0.9930  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4A)     3 2   13  30   7 2  5 26 4  1   0  0.255237  0.902879
0.448102 1.0000
  0.015893  0.016270  0.017763  0.002962 -0.005230 -0.001203
0.9864  0.0000  0.0000  0.0000  0.1346  0.0628  0.0000  0.0000
0.0000  0.0000
0.0189  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0043
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(5)      3 2   14  31  20 2  5 27 4  1   0  0.614673  0.953448
0.463799 1.0000
  0.014731  0.019227  0.019386  0.002188  0.005637  0.000599
1.0248  0.0000  0.0000  0.0000  0.1501  0.0739  0.0000  0.0000
0.0000  0.0000
0.0224  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0010
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8A)     3 2   17  32   1 2  5 28 4  1   0  0.328889  0.528815
0.317050 1.0000
  0.019436  0.022964  0.020803  0.010834 -0.004900 -0.003937
0.9323  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8B)     3 2   17  33   1 2  5 28 4  1   0  0.530760  0.584215
0.310764 1.0000
  0.030203  0.014302  0.018209 -0.000517  0.005226  0.001536
0.9323  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9A)     3 2   18  34   8 2  5 29 4  1   0  0.471905  0.317578
0.342229 1.0000
  0.021390  0.014563  0.068071  0.001946  0.012447  0.007265
1.0264  0.0000  0.0000  0.0000  0.1508  0.0758  0.0000  0.0000
0.0000  0.0000
0.0308  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0119
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9B)     3 2   18  35   8 2  5 29 4  1   0  0.453523  0.377008
0.234672 1.0000
  0.035852  0.044844  0.040044  0.025636 -0.022723 -0.031721
1.0264  0.0000  0.0000  0.0000  0.1508  0.0758  0.0000  0.0000
0.0000  0.0000
0.0308  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0119
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10)     3 2   19  36   9 2  5 30 4  1   0  0.907817  0.299360
0.278382 1.0000
  0.010556  0.026848  0.034186  0.000331  0.006503  0.001052
0.8455  0.0000  0.0000  0.0000  0.1625  0.0745  0.0000  0.0000
0.0000  0.0000
0.0222  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0013
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(11)     3 2   20  37   5 2  5 31 4  1   0  0.321620  1.104042
0.526256 1.0000
  0.011249  0.018604  0.014069  0.000509  0.002840  0.000580
1.0090  0.0000  0.0000  0.0000  0.1399  0.0689  0.0000  0.0000
0.0000  0.0000
0.0201  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0006
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12A)    3 2   21  38  20 2  5 32 4  1   0  0.680504  1.174312
0.508611 1.0000
  0.013983  0.028028  0.021670 -0.005799  0.000780  0.000343
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12B)    3 2   21  39  20 2  5 32 4  1   0  0.579604  1.144679
0.609533 1.0000
  0.026512  0.024135  0.010899 -0.004068 -0.006221  0.002433
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12C)    3 2   21  40  20 2  5 32 4  1   0  0.517622  1.269515
0.543727 1.0000
  0.028260  0.010865  0.028328  0.000236 -0.006538 -0.002057
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  0.999282  0.926391  0.926391  0.926391  0.926391  0.926391
  2  1.003017  1.109004  1.109004  1.109004  1.109004  1.109004
  2  0.989501  1.078251  1.078251  1.078251  1.078251  1.078251
  2  1.001632  1.113461  1.113461  1.113461  1.113461  1.113461
  2  1.023969  0.927043  0.927043  0.927043  0.927043  0.927043
  3  0.998012  1.047519  1.047519  1.047519  1.047519  1.047519
  3  1.010638  1.018729  1.018729  1.018729  1.018729  1.018729
  3  1.016635  0.987560  0.987560  0.987560  0.987560  0.987560
  4  1.008547  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.001039  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.012370  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.004739  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.010663  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020050  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000202  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000930  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.009768  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020885  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.008269  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.018393  1.000000  1.000000  1.000000  1.000000  1.000000
  5  1.119673  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.043006  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.137822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.160632  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.127115  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.133107  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.112970  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.148822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113134  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.176949  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113812  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.114404  1.200000  1.200000  1.200000  1.200000  1.200000
0.0000E+00 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
0.0000E+00
 0.0000E+00
 0.661023E+00

;

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.061
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.028
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined 
by classical intensity fit 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.353
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2234
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.055
_refine_ls_weighting_details     
;
calc w2 = 1/[s²(Fo²)] 
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
'Aspherical scattering factors were used in refinement'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                2233
_reflns_number_total             2378
_reflns_threshold_expression     'I > 2σ(I)'
_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 -X,1/2+Y,1/2-Z
4 1/2+X,1/2-Y,-Z

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_symmetry_multiplicity
S(1) S 0.47076(5) 0.50573(3) 0.45479(3) 0.008 Uani 1 4
O(1) O 0.57985(17) 0.90450(11) 0.65187(9) 0.013 Uani 1 4
O(2) O 0.35008(17) 0.67862(11) 0.71615(9) 0.012 Uani 1 4
O(3) O 0.42243(16) 0.51425(10) 0.63946(9) 0.011 Uani 1 4
O(4) O 0.43225(16) 1.13557(10) 0.40665(9) 0.012 Uani 1 4
O(1W) O 0.68711(16) 0.40330(10) 0.70733(9) 0.012 Uani 1 4
N(1) N 0.37089(19) 0.82277(12) 0.56302(10) 0.007 Uani 1 4
N(2) N 0.68928(19) 0.38798(12) 0.28896(11) 0.011 Uani 1 4
N(3) N 0.7299(2) 0.18562(13) 0.32290(12) 0.013 Uani 1 4
C(1) C 0.3941(2) 0.69459(13) 0.56437(12) 0.007 Uani 1 4
C(2) C 0.4276(2) 0.65406(14) 0.48263(12) 0.007 Uani 1 4
C(3) C 0.4313(2) 0.75670(13) 0.41672(12) 0.008 Uani 1 4
C(4) C 0.3730(2) 0.86598(13) 0.47035(11) 0.007 Uani 1 4
C(5) C 0.4979(2) 0.96507(13) 0.49771(12) 0.008 Uani 1 4
C(6) C 0.4983(2) 0.90077(14) 0.58655(12) 0.007 Uani 1 4
C(7) C 0.3880(2) 0.62511(14) 0.64719(12) 0.008 Uani 1 4
C(8) C 0.4548(2) 0.51136(15) 0.33616(11) 0.011 Uani 1 4
C(9) C 0.5111(2) 0.39123(15) 0.29875(13) 0.012 Uani 1 4
C(10) C 0.7803(2) 0.29112(15) 0.29613(13) 0.01 Uani 1 4
C(11) C 0.4421(2) 1.09594(14) 0.49537(12) 0.008 Uani 1 4
C(12) C 0.5635(2) 1.17683(14) 0.54267(14) 0.012 Uani 1 4
H(4O) H 0.3297 1.1109 0.3819 0.012 Uani 1 4
H(1W) H 0.5844 0.4393 0.6914 0.018 Uani 1 4
H(2W) H 0.6689 0.3322 0.7422 0.02 Uani 1 4
H(2) H 0.7461 0.4665 0.2757 0.026 Uani 1 4
H(31N) H 0.6112 0.1739 0.3402 0.017 Uani 1 4
H(32N) H 0.8092 0.1151 0.3265 0.015 Uani 1 4
H(3A) H 0.3488 0.7386 0.3621 0.019 Uani 1 4
H(3B) H 0.5547 0.7711 0.3915 0.02 Uani 1 4
H(4A) H 0.2552 0.9029 0.4481 0.017 Uani 1 4
H(5) H 0.6147 0.9535 0.4638 0.018 Uani 1 4
H(8A) H 0.3289 0.5288 0.3170 0.021 Uani 1 4
H(8B) H 0.5308 0.5842 0.3108 0.021 Uani 1 4
H(9A) H 0.4719 0.3176 0.3422 0.035 Uani 1 4
H(9B) H 0.4535 0.3770 0.2347 0.04 Uani 1 4
H(10) H 0.9078 0.2994 0.2784 0.024 Uani 1 4
H(11) H 0.3216 1.1040 0.5263 0.015 Uani 1 4
H(12A) H 0.6805 1.1743 0.5086 0.021 Uani 1 4
H(12B) H 0.5796 1.1447 0.6095 0.021 Uani 1 4
H(12C) H 0.5176 1.2695 0.5437 0.022 Uani 1 4


loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) DUM1 Z S(1) C(2) Y
O(1) C(6) Z O(1) N(1) Y
O(2) C(7) X O(2) O(3) Y
O(3) C(7) X O(3) O(2) Y
O(4) C(11) X O(4) H(4O) Y
O(1W) DUM2 Z O(1W) H(2W) Y
N(1) DUM3 Z N(1) C(6) Y
N(2) C(10) X N(2) C(9) Y
N(3) C(10) Z N(3) H(31N) Y
C(1) C(2) X C(1) N(1) Y
C(2) S(1) X C(2) C(1) Y
C(3) DUM4 Z C(3) C(2) Y
C(4) N(1) X C(4) H(4A) Y
C(5) H(5) Z C(5) C(11) X
C(6) O(1) X C(6) N(1) Y
C(7) O(2) X C(7) O(3) Y
C(8) S(1) X C(8) C(9) Y
C(9) N(2) X C(9) C(8) Y
C(10) N(3) X C(10) N(2) Y
C(11) O(4) X C(11) C(12) Y
C(12) C(11) Z C(12) H(12C) X
H(4O) O(4) Z H(4O) C(11) Y
H(1W) O(1W) Z H(1W) H(2W) Y
H(2W) O(1W) Z H(2W) H(1W) Y
H(2) N(2) Z H(2) C(10) Y
H(31N) N(3) Z H(31N) C(10) Y
H(32N) N(3) Z H(32N) C(10) Y
H(3A) C(3) Z H(3A) C(2) Y
H(3B) C(3) Z H(3B) C(2) Y
H(4A) C(4) Z H(4A) N(1) Y
H(5) C(5) Z H(5) C(11) Y
H(8A) C(8) Z H(8A) S(1) Y
H(8B) C(8) Z H(8B) S(1) Y
H(9A) C(9) Z H(9A) N(2) Y
H(9B) C(9) Z H(9B) N(2) Y
H(10) C(10) Z H(10) N(3) Y
H(11) C(11) Z H(11) O(4) Y
H(12A) C(12) Z H(12A) C(11) Y
H(12B) C(12) Z H(12B) C(11) Y
H(12C) C(12) Z H(12C) C(11) Y

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(2) 1.7306(16) 1_555 1_555 yes
O(1) C(6) 1.203(2) 1_555 1_555 yes
O(2) C(7) 1.249(2) 1_555 1_555 yes
O(3) C(7) 1.2630(19) 1_555 1_555 yes
O(4) C(11) 1.429(2) 1_555 1_555 yes
O(4) H(4O) 0.9607 1_555 1_555 yes
O(1W) H(1W) 0.9618 1_555 1_555 yes
O(1W) H(2W) 0.9618 1_555 1_555 yes
N(1) C(1) 1.4298(19) 1_555 1_555 yes
N(1) C(6) 1.401(2) 1_555 1_555 yes
N(2) C(10) 1.309(2) 1_555 1_555 yes
N(2) H(2) 1.0059 1_555 1_555 yes
N(3) C(10) 1.303(2) 1_555 1_555 yes
C(1) C(2) 1.357(2) 1_555 1_555 yes
C(1) C(7) 1.483(2) 1_555 1_555 yes
C(2) C(3) 1.518(2) 1_555 1_555 yes
C(3) C(4) 1.537(2) 1_555 1_555 yes
C(5) C(6) 1.534(2) 1_555 1_555 yes
C(5) C(11) 1.517(2) 1_555 1_555 yes
C(8) C(9) 1.518(2) 1_555 1_555 yes
C(8) H(8A) 1.0893 1_555 1_555 yes
C(8) H(8B) 1.0893 1_555 1_555 yes
C(10) H(10) 1.0829 1_555 1_555 yes
C(11) C(12) 1.520(2) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) N(1) C(6) 120.47(14) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 109.92(15) 1_555 1_555 1_555 yes
N(1) C(1) C(7) 121.41(15) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 128.61(15) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 125.53(13) 1_555 1_555 1_555 yes
S(1) C(2) C(3) 122.70(13) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 111.71(14) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 103.08(14) 1_555 1_555 1_555 yes
C(6) C(5) C(11) 117.60(15) 1_555 1_555 1_555 yes
O(1) C(6) N(1) 130.41(16) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 136.22(16) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 93.18(13) 1_555 1_555 1_555 yes
O(2) C(7) O(3) 126.45(17) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 119.04(15) 1_555 1_555 1_555 yes
O(3) C(7) C(1) 114.51(16) 1_555 1_555 1_555 yes
N(2) C(10) N(3) 125.27(18) 1_555 1_555 1_555 yes
O(4) C(11) C(5) 109.37(14) 1_555 1_555 1_555 yes
O(4) C(11) C(12) 108.01(14) 1_555 1_555 1_555 yes
C(5) C(11) C(12) 110.66(14) 1_555 1_555 1_555 yes




_chemical_name_systematic        'Imipenem monohydrate'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_imi_150
_database_code_depnum_ccdc_archive 'CCDC 2014110'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Novartis Pharma, Basel, Switzerland
Germany
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'Invariom modelling (Acta Cryst. A61, 314--320)'
O O 0.0110 0.0060 'Invariom modelling (Acta Cryst. A61, 314--320)'
N N 0.0060 0.0030 'Invariom modelling (Acta Cryst. A61, 314--320)'
C C 0.0030 0.0020 'Invariom modelling (Acta Cryst. A61, 314--320)'
H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)'

_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '20-Mar-03 T08:17:36-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2110(4)
_cell_length_b                   11.1110(5)
_cell_length_c                   15.3198(7)
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    150K(2)
_cell_measurement_theta_max      27.1156
_cell_measurement_theta_min      2.6591
_cell_volume                     1397.66(11)
_chemical_formula_sum            'C12 H19 N3 O5 S'
_chemical_formula_weight         317.36
_chemical_absolute_configuration ad
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  
;
Dittrich et al, (2013)
Volkov et al, (2006)
;

_diffrn_ambient_temperature      150K(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  
'HUBER TYP 512 Diffractometer with APEX I CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3097
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.169
_diffrn_reflns_theta_min         2.264
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS version 2015/1 (G. M. Sheldrick, 2015)
;
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6641
_exptl_crystal_F_000             672
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.0045
_exptl_crystal_size_min          0.0011
_iucr_instruction_details        
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 6.03 (Jul 23 2008)$             26-Oct-10!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE IMI_150 
CELL      8.2110   11.1110   15.3198    90.000    90.000    90.000
WAVE     0.71070
CELLSD    0.0004    0.0005    0.0007     0.000     0.000     0.000
LATT  A P
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
BANK VM 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDLSM
SELECT  *model 4 2 1 0 based_on F^2 test 
SELECT  cycle 10 dampk 1. cmin 0.6 cmax 1. eigcut 1.d-09 convcrit 0.0
SAVE  deriv lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F
5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
S    CHFW CHFW CSZD    2   2  -2   0   6  -4   0   0   0   0
0   0   0   0   0   0   0   0  0.1250  0.1230  0.285
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0110  0.0060  0.580
N    CHFW CHFW CSZD    2  -2   0   0  -3   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0060  0.0030  0.936
C    CHFW CHFW CSZD    2  -2   0   0  -2   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0030  0.0020  0.665
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
S(1)     DUM1      Z  S(1)     C(2)     Y   R   2  1   1   4  _mm2
O(1)     C(6)      Z  O(1)     N(1)     Y   R   2  2   2   4  _mm2
O(2)     C(7)      X  O(2)     O(3)     Y   R   2  2   3   4  _mz
O(3)     C(7)      X  O(3)     O(2)     Y   R   2  2   3   4  _mz
O(4)     C(11)     X  O(4)     H(4O)    Y   R   2  2   4   4  _mz
O(1W)    DUM2      Z  O(1W)    H(2W)    Y   R   2  2   5   4  _mm2
N(1)     DUM3      Z  N(1)     C(6)     Y   R   2  3   6   4  _3
N(2)     C(10)     X  N(2)     C(9)     Y   R   2  3   7   4  _mz
N(3)     C(10)     Z  N(3)     H(31N)   Y   R   2  3   8   4  _mm2
C(1)     C(2)      X  C(1)     N(1)     Y   R   2  4   9   4  _mz
C(2)     S(1)      X  C(2)     C(1)     Y   R   2  4  10   4  _mz
C(3)     DUM4      Z  C(3)     C(2)     Y   R   2  4  11   4  _mm2
C(4)     N(1)      X  C(4)     H(4A)    Y   R   2  4  12   4  _mz
C(5)     H(5)      Z  C(5)     C(11)    X   R   2  4  13   4  _3my
C(6)     O(1)      X  C(6)     N(1)     Y   R   2  4  14   4  _mz
C(7)     O(2)      X  C(7)     O(3)     Y   R   2  4  15   4  _mz
C(8)     S(1)      X  C(8)     C(9)     Y   R   2  4  16   4  _mz
C(9)     N(2)      X  C(9)     C(8)     Y   R   2  4  17   4  _mz
C(10)    N(3)      X  C(10)    N(2)     Y   R   2  4  18   4  _mz
C(11)    O(4)      X  C(11)    C(12)    Y   R   2  4  19   4  _mz
C(12)    C(11)     Z  C(12)    H(12B)   X   R   2  4  20   4  _3my
H(4O)    O(4)      Z  H(4O)    C(11)    Y   R   2  5  21   4  _6
H(1W)    O(1W)     Z  H(1W)    H(2W)    Y   R   2  5  22   4  _6
H(2W)    O(1W)     Z  H(2W)    H(1W)    Y   R   2  5  22   4  _6
H(2)     N(2)      Z  H(2)     C(10)    Y   R   2  5  23   4  _6
H(31N)   N(3)      Z  H(31N)   C(10)    Y   R   2  5  24   4  _6
H(32N)   N(3)      Z  H(32N)   C(10)    Y   R   2  5  24   4  _6
H(3A)    C(3)      Z  H(3A)    C(2)     Y   R   2  5  25   4  _6
H(3B)    C(3)      Z  H(3B)    C(2)     Y   R   2  5  25   4  _6
H(4A)    C(4)      Z  H(4A)    N(1)     Y   R   2  5  26   4  _6
H(5)     C(5)      Z  H(5)     C(11)    Y   R   2  5  27   4  _6
H(8A)    C(8)      Z  H(8A)    S(1)     Y   R   2  5  28   4  _6
H(8B)    C(8)      Z  H(8B)    S(1)     Y   R   2  5  28   4  _6
H(9A)    C(9)      Z  H(9A)    N(2)     Y   R   2  5  29   4  _6
H(9B)    C(9)      Z  H(9B)    N(2)     Y   R   2  5  29   4  _6
H(10)    C(10)     Z  H(10)    N(3)     Y   R   2  5  30   4  _6
H(11)    C(11)     Z  H(11)    O(4)     Y   R   2  5  31   4  _6
H(12A)   C(12)     Z  H(12A)   C(11)    Y   R   2  5  32   4  _6
H(12B)   C(12)     Z  H(12B)   C(11)    Y   R   2  5  32   4  _6
H(12C)   C(12)     Z  H(12C)   C(11)    Y   R   2  5  32   4  _6
DUM0       0.000000  0.000000  0.000000
DUM1       0.445427  0.573348  0.414771
DUM2       0.573938  0.380688  0.722304
DUM3       0.474964  0.801158  0.531681
DUM4       0.399820  0.759722  0.480039
END ATOM
GROUP2  S(1) O(1) O(2) O(3) O(4) N(1) N(2) N(3) C(1) C(2) C(3)
C(4) C(5) C(6) C(7) C(8) C(9) C(10) C(11) C(12) H(4O)
GROUP2  H(2) H(31N) H(32N) H(3A) H(3B) H(4A) H(5) H(8A) H(8B)
H(9A) H(9B) H(10) H(11) H(12A) H(12B) H(12C)
KEEP CHARGE GROUP2
GROUP3  O(1W) H(1W) H(2W)
KEEP CHARGE GROUP3
!------------------------------------------------------------------------------
!GROUP2   atom1 atom2 ...
KEEP     kappa  1  2  3  4  5
KEEP     charge group1
!KEEP     rigid group1
!RESET    bond C(1) H(1) 1.09 ...
! RESET BOND O(4) H(4O) 0.957510! it was 0.839999 A before.
! RESET BOND O(1W) H(1W) 0.957541! it was 0.949438 A before.
! RESET BOND O(1W) H(2W) 0.957541! it was 0.746892 A before.
! RESET BOND N(2) H(2) 1.005368! it was 0.879991 A before.
! RESET BOND N(3) H(31N) 1.015885! it was 0.879992 A before.
! RESET BOND N(3) H(32N) 1.015885! it was 0.880000 A before.
! RESET BOND C(3) H(3A) 1.094912! it was 0.990003 A before.
! RESET BOND C(3) H(3B) 1.094912! it was 0.990003 A before.
! RESET BOND C(4) H(4A) 1.104450! it was 1.000004 A before.
! RESET BOND C(5) H(5) 1.098120! it was 1.000003 A before.
! RESET BOND C(8) H(8A) 1.091336! it was 0.989998 A before.
! RESET BOND C(8) H(8B) 1.091336! it was 0.989998 A before.
! RESET BOND C(9) H(9A) 1.101773! it was 0.990006 A before.
! RESET BOND C(9) H(9B) 1.101773! it was 0.989992 A before.
! RESET BOND C(10) H(10) 1.097671! it was 0.949996 A before.
! RESET BOND C(11) H(11) 1.102414! it was 1.000000 A before.
! RESET BOND C(12) H(12A) 1.091704! it was 0.980000 A before.
! RESET BOND C(12) H(12B) 1.091704! it was 0.980000 A before.
! RESET BOND C(12) H(12C) 1.091704! it was 0.980004 A before.
! RESET BOND C(12) H(12C) 1.091704! it was 0.980004 A before.

WEIGHT   -2.0 .0 .0 .0 .0 0.3333
!SWAT g 0.00 U 0.00
SKIP      *obs -500. 1.d10  *sigobs 2. 1.d06 sinthl 0. 2.
PRINT    sinthl .0 2.  *obs -500. 15. delta 0. 10. *del% 80 100
extcn 80. 100. *abssc
!EXTCN    *iso aniso *type_1 type_2 type_3 distr_g *distr_l msc_0  msc_1
DMSDA    1.1  1.8
FOUR     fmod1 4 2 0 0  fmod2 -1 2 0 0
!CON      num1 par1/iat1 num2 par2/iat2 ... = num0
!These are hydrogen Uiso constraints like in SHELXL 
!CON 0.500000 U11/5  0.500000 U22/5  0.500000 U33/5   -1 U11/22 = 0
!! Atom 5 is O(4), atom 22 is H(4O)
!CON 0.500000 U11/6  0.500000 U22/6  0.500000 U33/6   -1 U11/23 = 0
!! Atom 6 is O(1W), atom 23 is H(1W)
!CON 0.500000 U11/6  0.500000 U22/6  0.500000 U33/6   -1 U11/24 = 0
!! Atom 6 is O(1W), atom 24 is H(2W)
!CON 0.400000 U11/8  0.400000 U22/8  0.400000 U33/8   -1 U11/25 = 0
!! Atom 8 is N(2), atom 25 is H(2)
!CON 0.400000 U11/9  0.400000 U22/9  0.400000 U33/9   -1 U11/26 = 0
!! Atom 9 is N(3), atom 26 is H(31N)
!CON 0.400000 U11/9  0.400000 U22/9  0.400000 U33/9   -1 U11/27 = 0
!! Atom 9 is N(3), atom 27 is H(32N)
!CON 0.400000 U11/12  0.400000 U22/12  0.400000 U33/12   -1 U11/28 = 0
!! Atom 12 is C(3), atom 28 is H(3A)
!CON 0.400000 U11/12  0.400000 U22/12  0.400000 U33/12   -1 U11/29 = 0
!! Atom 12 is C(3), atom 29 is H(3B)
!CON 0.400000 U11/13  0.400000 U22/13  0.400000 U33/13   -1 U11/30 = 0
!! Atom 13 is C(4), atom 30 is H(4A)
!CON 0.400000 U11/14  0.400000 U22/14  0.400000 U33/14   -1 U11/31 = 0
!! Atom 14 is C(5), atom 31 is H(5)
!CON 0.400000 U11/17  0.400000 U22/17  0.400000 U33/17   -1 U11/32 = 0
!! Atom 17 is C(8), atom 32 is H(8A)
!CON 0.400000 U11/17  0.400000 U22/17  0.400000 U33/17   -1 U11/33 = 0
!! Atom 17 is C(8), atom 33 is H(8B)
!CON 0.400000 U11/18  0.400000 U22/18  0.400000 U33/18   -1 U11/34 = 0
!! Atom 18 is C(9), atom 34 is H(9A)
!CON 0.400000 U11/18  0.400000 U22/18  0.400000 U33/18   -1 U11/35 = 0
!! Atom 18 is C(9), atom 35 is H(9B)
!CON 0.400000 U11/19  0.400000 U22/19  0.400000 U33/19   -1 U11/36 = 0
!! Atom 19 is C(10), atom 36 is H(10)
!CON 0.400000 U11/20  0.400000 U22/20  0.400000 U33/20   -1 U11/37 = 0
!! Atom 20 is C(11), atom 37 is H(11)
!CON 0.500000 U11/21  0.500000 U22/21  0.500000 U33/21   -1 U11/38 = 0
!! Atom 21 is C(12), atom 38 is H(12A)
!CON 0.500000 U11/21  0.500000 U22/21  0.500000 U33/21   -1 U11/39 = 0
!! Atom 21 is C(12), atom 39 is H(12B)
!CON 0.500000 U11/21  0.500000 U22/21  0.500000 U33/21   -1 U11/40 = 0
!! Atom 21 is C(12), atom 40 is H(12C)
!!These are riding hydrogen constraints.
CON 1.0 X/5  -1.0 X/22 = 0
CON 1.0 Y/5 -1.0 Y/22 = 0
CON 1.0 Z/5 -1.0 Z/22 = 0! Atom 5 is O(4), atom 22 is H(4O)
CON 1.0 X/6  -1.0 X/23 = 0
CON 1.0 Y/6 -1.0 Y/23 = 0
CON 1.0 Z/6 -1.0 Z/23 = 0! Atom 6 is O(1W), atom 23 is H(1W)
CON 1.0 X/6  -1.0 X/24 = 0
CON 1.0 Y/6 -1.0 Y/24 = 0
CON 1.0 Z/6 -1.0 Z/24 = 0! Atom 6 is O(1W), atom 24 is H(2W)
CON 1.0 X/8  -1.0 X/25 = 0
CON 1.0 Y/8 -1.0 Y/25 = 0
CON 1.0 Z/8 -1.0 Z/25 = 0! Atom 8 is N(2), atom 25 is H(2)
CON 1.0 X/9  -1.0 X/26 = 0
CON 1.0 Y/9 -1.0 Y/26 = 0
CON 1.0 Z/9 -1.0 Z/26 = 0! Atom 9 is N(3), atom 26 is H(31N)
CON 1.0 X/9  -1.0 X/27 = 0
CON 1.0 Y/9 -1.0 Y/27 = 0
CON 1.0 Z/9 -1.0 Z/27 = 0! Atom 9 is N(3), atom 27 is H(32N)
CON 1.0 X/12  -1.0 X/28 = 0
CON 1.0 Y/12 -1.0 Y/28 = 0
CON 1.0 Z/12 -1.0 Z/28 = 0! Atom 12 is C(3), atom 28 is H(3A)
CON 1.0 X/12  -1.0 X/29 = 0
CON 1.0 Y/12 -1.0 Y/29 = 0
CON 1.0 Z/12 -1.0 Z/29 = 0! Atom 12 is C(3), atom 29 is H(3B)
CON 1.0 X/13  -1.0 X/30 = 0
CON 1.0 Y/13 -1.0 Y/30 = 0
CON 1.0 Z/13 -1.0 Z/30 = 0! Atom 13 is C(4), atom 30 is H(4A)
CON 1.0 X/14  -1.0 X/31 = 0
CON 1.0 Y/14 -1.0 Y/31 = 0
CON 1.0 Z/14 -1.0 Z/31 = 0! Atom 14 is C(5), atom 31 is H(5)
CON 1.0 X/17  -1.0 X/32 = 0
CON 1.0 Y/17 -1.0 Y/32 = 0
CON 1.0 Z/17 -1.0 Z/32 = 0! Atom 17 is C(8), atom 32 is H(8A)
CON 1.0 X/17  -1.0 X/33 = 0
CON 1.0 Y/17 -1.0 Y/33 = 0
CON 1.0 Z/17 -1.0 Z/33 = 0! Atom 17 is C(8), atom 33 is H(8B)
CON 1.0 X/18  -1.0 X/34 = 0
CON 1.0 Y/18 -1.0 Y/34 = 0
CON 1.0 Z/18 -1.0 Z/34 = 0! Atom 18 is C(9), atom 34 is H(9A)
CON 1.0 X/18  -1.0 X/35 = 0
CON 1.0 Y/18 -1.0 Y/35 = 0
CON 1.0 Z/18 -1.0 Z/35 = 0! Atom 18 is C(9), atom 35 is H(9B)
CON 1.0 X/19  -1.0 X/36 = 0
CON 1.0 Y/19 -1.0 Y/36 = 0
CON 1.0 Z/19 -1.0 Z/36 = 0! Atom 19 is C(10), atom 36 is H(10)
CON 1.0 X/20  -1.0 X/37 = 0
CON 1.0 Y/20 -1.0 Y/37 = 0
CON 1.0 Z/20 -1.0 Z/37 = 0! Atom 20 is C(11), atom 37 is H(11)
CON 1.0 X/21  -1.0 X/38 = 0
CON 1.0 Y/21 -1.0 Y/38 = 0
CON 1.0 Z/21 -1.0 Z/38 = 0! Atom 21 is C(12), atom 38 is H(12A)
CON 1.0 X/21  -1.0 X/39 = 0
CON 1.0 Y/21 -1.0 Y/39 = 0
CON 1.0 Z/21 -1.0 Z/39 = 0! Atom 21 is C(12), atom 39 is H(12B)
CON 1.0 X/21  -1.0 X/40 = 0
CON 1.0 Y/21 -1.0 Y/40 = 0
CON 1.0 Z/21 -1.0 Z/40 = 0! Atom 21 is C(12), atom 40 is H(12C)
CON 1.0 Z/21 -1.0 Z/40 = 0! Atom 21 is C(12), atom 40 is H(12C)

!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
S(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1W)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(5)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(6)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(7)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(8)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(11)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(12)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4O)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(31N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(32N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(5)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(11)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12A)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12B)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12C)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
EXTCN   0000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDFFT
SELECT   *fobs *fmod1 fmod2  snlmin 0. snlmax 2.  sig 3. phase 0.
SELECT   gridsize 0.2 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDFOUR
SELECT   *fobs *fmod1 fmod2 print snlmin 0. snlmax 2.
GRID     *3-points perp cryst
ATOM     label ato(1) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(2) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(3) symm 1 trans 0 0 0 *mark on plot
LIMITS   xmin -2.0 xmax 2.0 nx 50
LIMITS   ymin -2.0 ymax 2.0 ny 50
LIMITS   zmin  0.0 zmax 0.0 nz  1
END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPROP
!
!-----General section-----
!
SIZE     napl 8
MODEL    iam *multipole
! *au will print results in a.u. but input is always given in Ang
SELECT   numdx  esd  au  verbose 1
PROPERTY *rho gradrho d2rho nucpot core valence defden esp ef efg
!
! Define the cluster of atoms to be included:
!CRYSTAL alim [amin] [amax] blim [bmin] [bmax] clim [cmin] [cmax]
!APPLY    symm 1 translations 0 0 0 ato(1) ato(2) ...
!GROUP    ato(1) ato(2) ... (atom label)
!OMIT     1 2 ... 4 -8 (number in atom list)
!
! Parameters for topological analysis:
SELECT   cpcut 1.0d-6 lmax 4  nstep 20  rcut 4.0 
SELECT   scale 0.05  dx 0.001  ds 0.005 
SELECT   rEcrit 0.00001  rNcrit 0.00001
!
! Parameters for the integration routine:
ODESOLVE *rk bs eps 1.D-06 stepi 0.01
QUADINT  iqt 2  Nrad 50  Nang 194  Becke  *Stock
!
! Method for calculation of ESP/EF/EFG
EPFG  EP aMM mMM *EPMM  rCrit1 6.0 rCrit2 15.
! Origin of the coordinate system for molecular moments
ORIGIN  *mass charge geom ucell
!
! Export atomic moments to Orient/MIN16
!EXPORT  *orient *min16 lmax [4] nmol [k] natmol [i=1..k]
!
!------End of General section-----
!
! Atomic/Molecular moments from pseudoatoms :
MULTMOM
!
! Calculate d-orbital populations for transition metals
!D-POP use *Pv *P00
!
! Atomic/Molecular from STOCKHOLDER partitioning:
!STOCKMOM atoms all *unique select ato(1) ato(2) ...
!
! Evaluation of intermolecular interaction energy and lattice energy:
!
!ATATPOT  *EXREP spack  wilcox lj *saptP  saptA
!ATATPOT  *DISPR spack  wilcox lj *saptP  saptA
!ATATPOT   INDUC                   saptP  saptA
!HBONDS   atoH(1) ato(1) rHBOND(1) atoH(2) ato(2) rHBOND(2) ...
!HPOLAR   atoH(1) atoH(2) ....
!
!INTEREN  frag 1  nat1 -nat2 *neutral
!INTEREN  frag 2  nat3 -nat4 *neutral
!INTEREN  EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!LATEN    frag1 1 -10  *neutral
!LATEN    radii  0. 100. 
!LATEN    EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
NUCPROP (*)all (*)selected [n1] [n2] [-n3] ...
!
! Atomic charges fitting electrostatic potential:
!QFIT     grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN ato(1) ato(2) ...
!
! Function plots:
!POINT    x y z
!LINE     ato(1) ato(2)  npts 50
!LINE     points x1 y1 z1 x2 y2 z2 npts 50
!VECPLOT  *labels *zcut 1.2 omitrad 0.2 *vcut 0.8  vscale 1. xytol 0.4
!MAP      atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP      bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CUBE     centre x y z   npts 30  stepsize 0.1
!CUBE     ato(1) ato(2)  npts 20  stepsize 0.1
!CUBE     hirshf xd_iam_mol.grd xd_iam_xtal.grd
!
! Gradient field plots (only for rho and esp functions):
!TRAJPLT  origin atom ato(1)
!TRAJPLT  xaxis  atom ato(2) Xdim1 -3.0 Xdim2 3.0
!TRAJPLT  yaxis  point x y z Ydim1 -3.0 Ydim2 3.0
!TRAJPLT  mark *atoms *labels *bonds *cps *basins *hbonds
!TRAJPLT  params Circle 0.1 ATrad 0.05 CPrad 0.08 CPgrid 0.3 CPlim 1.0d-4
!TRAJPLT  *plot *plane npath 36 *zcut 0.3 *xytol 0.5 *all select ato(1)
!
! Local Source Function (only for rho and esp functions):
!SOURCE   refpoint x y z
!SOURCE   point x y z 
!SOURCE   line  ato(1) ato(2)  npts 50
!SOURCE   map atoms ato(1) ato(2) ato(3) npts 100 stepsize 0.1
!SOURCE   cube ato(1) ato(2) ato(3) npts 20 stepsize 0.1
!
! Topological analysis:
!CPSEARCH bond ato(1) ato(2)
!CPSEARCH bond rmin  1.2 rmax  1.6
!CPSEARCH ring ato(1) ato(2) ...
!CPSEARCH shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH bubble ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH point x y z
!CPSEARCH line vec1 x1 y1 z1  vec2 x2 y2 z2  npts 15
!CPSEARCH start file.cps
!BPATH    ato(1) ato(2) algrithm 2
!MOLGR    *auto level 1 rmin 0.8 rmax 3.5  algrithm 2  profile
!
! Atomic basin integration:
!TOPINT step 0.01 accur 0.001 rmax 8.0 nmax 20
!TOPINT spheres ato(1) r1 ato(2) r2 .....
!TOPINT atoms all *unique select ato(1) ato(2) ...
!
! DFT Energy calculation:
!DFTENERG *run  rCrit 1.D-04
!
END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDGEOM
SELECT   rmin 0.8 rmax 1.8  tor *ato *bon *ang loc non *export
END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDVIB
SELECT   temp 100. scale 1. *nlinear linear
MODES    *all frqmin 0. frqmax 1500.
!MODES    include 1 2 3 ...
!MODES    exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE TOPXD
SIZE napl 2000
COMT just a comment for this run
DEBG symeqv deriv check
TRSH eigenvec 1.0d-10 nr 1.D-08
CGEN alim -0.5 1.5 blim -0.5 1.5  clim -0.5 1.5
MPAR  rcut 4.0d0  dstep 5.d-3  au iam esp
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0
Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi
32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav
rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPDF
SELECT   atom atom(1) scale 1.0 orth
CUMORD   second  third  fourth
GRID     3-points *cryst
!ATOM     label atom(2) symm 1 trans 0 0 0
!ATOM     xyz  0. 0. 0.
LIMITS   xmin -0.8  xmax 0.8  nx 51
LIMITS   ymin -0.8  ymax 0.8  ny 51
LIMITS   zmin -0.8  zmax 0.8  nz 51
END  XDPDF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDHKL
SELECT   *merge  zero  remove  crypher
SELECT   export  stlmin 0.0 stlmax 1.1 nbatch -1
INPUT    xd.hkl
END  XDHKL
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDSFR
SELECT  *resol  hklim  hklist  print 100  Uiso 0.0
SELECT  title <title string>
UCELL   30.0 30.0 30.0 90.0 90.0 90.0
WFNFL   file <wfn filename>
INT3D   iqt  1  Nr 70  Nang 590
RESOL   stlmin  0  stlmax 1.1
HKLIM   hmin -10  hmax 10  kmin -10  kmax 10  lmin -10  lmax 10
HKLIST  file <hkl listfile>  maxref -1
EXPORT  *xd  *shelx  crystal  nbatch -1
END  XDSFR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 6.03 (Jul 23 2008)$          16-Mar-03!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   IMI_150  MODEL   4  2  1  0
LIMITS nat    40 ntx  31 lmx  4 nzz  32 nto  0 nsc  20 ntb   5 nov    247
USAGE     40   2  4  32   0   1   0  57   5   4   247   1  10  5
0.042253  0.049678  0.042253  0.049678  0.027403  0.052993
2.099591 0.644E+04
 -2.000000  0.000000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.4454270000   0.5733480000   0.4147710000
   0.5739380000   0.3806880000   0.7223040000
   0.4749640000   0.8011580000   0.5316810000
   0.3998200000   0.7597220000   0.4800390000
S(1)      3 2   42   1  11 2  1  1 4  1   0  0.471954  0.505211
0.454990 1.0000
  0.018554  0.008626  0.017867  0.001311 -0.000542  0.000870
6.2553  0.0000  0.0000  0.0000 -0.0535 -0.0276  0.0000  0.0000
0.1734  0.0000
-0.0841  0.0000  0.0000 -0.1826  0.0000  0.0000  0.0000 -0.0394
0.0000  0.0000
 -0.0582  0.0000  0.0000  0.0000  0.0068  0.0000
O(1)      3 2   15   2   7 2  2  2 4  1   0  0.580066  0.904661
0.651616 1.0000
  0.028013  0.020747  0.020464 -0.009235 -0.010764  0.003333
6.1667  0.0000  0.0000  0.0000 -0.0641  0.0147  0.0000  0.0000
-0.1431  0.0000
0.0197  0.0000  0.0000  0.0105  0.0000  0.0000  0.0000 -0.0078
0.0000  0.0000
  0.0078  0.0000  0.0000  0.0000 -0.0028  0.0000
O(2)      1 2   16   3   4 2  2  3 4  1   0  0.350075  0.678146
0.715556 1.0000
  0.030482  0.016100  0.017304 -0.000437  0.002061  0.000420
6.2959  0.0000 -0.0510 -0.0013  0.0000 -0.0403  0.0000  0.0000
-0.0579 -0.0008
0.0000 -0.0078 -0.0012  0.0000  0.0000  0.0194  0.0015 -0.0022
0.0000  0.0000
  0.0005 -0.0007  0.0000  0.0000  0.0023  0.0009
O(3)      1 2   16   4   3 2  2  3 4  1   0  0.423942  0.514251
0.639497 1.0000
  0.028583  0.008407  0.022383  0.001742  0.000133  0.005266
6.2959  0.0000 -0.0510 -0.0013  0.0000 -0.0403  0.0000  0.0000
-0.0579 -0.0008
0.0000 -0.0078 -0.0012  0.0000  0.0000  0.0194  0.0015 -0.0022
0.0000  0.0000
  0.0005 -0.0007  0.0000  0.0000  0.0023  0.0009
O(4)      1 2   20   5  22 2  2  4 4  1   0  0.434017  1.133149
0.405950 1.0000
  0.020934  0.015302  0.028867 -0.004381 -0.002100  0.008453
6.1708  0.0000 -0.0472 -0.0762  0.0000  0.1056  0.0000  0.0000
-0.0242  0.0425
0.0000 -0.0099 -0.0164  0.0000  0.0000  0.0479 -0.0146  0.0053
0.0000  0.0000
  0.0022  0.0001  0.0000  0.0000  0.0115  0.0128
O(1W)     3 2   43   6  24 2  2  5 4  1   0  0.687669  0.403944
0.707289 1.0000
  0.019476  0.016068  0.027565 -0.001721  0.000378 -0.001275
5.9644  0.0000  0.0000  0.0000 -0.1065 -0.0136  0.0000  0.0000
0.1110  0.0000
-0.0338  0.0000  0.0000 -0.0504  0.0000  0.0000  0.0000 -0.0153
0.0000  0.0000
 -0.0186  0.0000  0.0000  0.0000  0.0015  0.0000
N(1)      3 2   44   7  15 2  3  6 4  1   0  0.372576  0.822404
0.562869 1.0000
  0.013775  0.011231  0.015703  0.001006 -0.001757  0.002391
5.2269  0.0000  0.0000  0.0000 -0.0844  0.1204  0.0000  0.0000
0.0000  0.0000
-0.0560  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1093 -0.0162
0.0000  0.0000
  0.0000  0.0000  0.0000 -0.0286  0.0000  0.0000
N(2)      1 2   19   8  18 2  3  7 4  1   0  0.688735  0.387235
0.288832 1.0000
  0.019852  0.012400  0.026403  0.001789  0.001017 -0.001721
5.0564  0.0000 -0.0025  0.0189  0.0000  0.0790  0.0000  0.0000
-0.0053 -0.0055
0.0000 -0.0113  0.0022  0.0000  0.0000  0.1178  0.0002  0.0041
0.0000  0.0000
  0.0010 -0.0034  0.0000  0.0000  0.0014 -0.0067
N(3)      3 2   19   9  26 2  3  8 4  1   0  0.730205  0.185188
0.322776 1.0000
  0.022273  0.013814  0.025651  0.002008  0.001812  0.001455
4.8012  0.0000  0.0000  0.0000  0.0240 -0.0191  0.0000  0.0000
0.0366  0.0000
0.0953  0.0000  0.0000  0.0964  0.0000  0.0000  0.0000 -0.0074
0.0000  0.0000
 -0.0009  0.0000  0.0000  0.0000  0.0055  0.0000
C(1)      1 2   11  10   7 2  4  9 4  1   0  0.395258  0.693345
0.564538 1.0000
  0.015910  0.010829  0.013781 -0.000901 -0.000023  0.001082
4.0545  0.0000  0.0785 -0.0266  0.0000 -0.1713  0.0000  0.0000
0.0715  0.0264
0.0000  0.0656 -0.0033  0.0000  0.0000  0.2421  0.0068 -0.0003
0.0000  0.0000
  0.0246 -0.0075  0.0000  0.0000 -0.0372  0.0102
C(2)      1 2    1  11  10 2  4 10 4  1   0  0.428813  0.653646
0.482944 1.0000
  0.016254  0.013623  0.011328  0.000270 -0.000361  0.000108
4.0954  0.0000 -0.0589  0.0489  0.0000 -0.1527  0.0000  0.0000
-0.0641 -0.0574
0.0000 -0.0181  0.0563  0.0000  0.0000  0.1923  0.0616 -0.0093
0.0000  0.0000
  0.0056 -0.0231  0.0000  0.0000  0.0043 -0.0142
C(3)      3 2   45  12  11 2  4 11 4  1   0  0.432393  0.756006
0.416556 1.0000
  0.022852  0.009935  0.016834  0.002266 -0.001158 -0.000257
3.8559  0.0000  0.0000  0.0000  0.0249 -0.0019  0.0000  0.0000
-0.0087  0.0000
-0.0144  0.0000  0.0000 -0.2667  0.0000  0.0000  0.0000 -0.0525
0.0000  0.0000
  0.0063  0.0000  0.0000  0.0000  0.0354  0.0000
C(4)      1 2    7  13  30 2  4 12 4  1   0  0.374385  0.864589
0.470122 1.0000
  0.016086  0.009255  0.015022 -0.000335 -0.000111  0.002376
3.9417  0.0000 -0.0243 -0.0189  0.0000  0.0365  0.0000  0.0000
-0.0264  0.0102
0.0000 -0.1425 -0.1851  0.0000  0.0000  0.1750 -0.0277  0.0271
0.0000  0.0000
 -0.0352  0.0621  0.0000  0.0000  0.0227  0.0183
C(5)      3 1   31  14  20 2  4 13 4  1   0  0.499211  0.963562
0.497568 1.0000
  0.015468  0.013252  0.015893 -0.000398  0.001363 -0.000440
3.9548  0.0000  0.0000  0.0000 -0.0244 -0.0121  0.0000  0.0000
0.0000  0.0000
0.2103  0.0000  0.0000  0.0000  0.0000  0.1882  0.0000  0.0389
0.0000  0.0000
  0.0000  0.0000 -0.0560  0.0000  0.0000  0.0000
C(6)      1 2    2  15   7 2  4 14 4  1   0  0.499053  0.899767
0.586267 1.0000
  0.018105  0.012689  0.015848 -0.003198 -0.001382  0.001367
3.9481  0.0000  0.0634 -0.0147  0.0000 -0.2406  0.0000  0.0000
0.0997  0.0191
0.0000  0.0255 -0.0009  0.0000  0.0000  0.2829 -0.0094  0.0012
0.0000  0.0000
 -0.0022 -0.0030  0.0000  0.0000 -0.0803  0.0305
C(7)      1 2    3  16   4 2  4 15 4  1   0  0.387971  0.624837
0.647036 1.0000
  0.016643  0.014283  0.013054 -0.003712  0.001634  0.004628
3.7370  0.0000  0.0156  0.0314  0.0000 -0.2286  0.0000  0.0000
0.0565 -0.0703
0.0000  0.0035  0.0125  0.0000  0.0000  0.2736  0.0691  0.0110
0.0000  0.0000
  0.0097 -0.0064  0.0000  0.0000 -0.0075 -0.0372
C(8)      1 2    1  17  18 2  4 16 4  1   0  0.455758  0.509817
0.337168 1.0000
  0.024217  0.012828  0.019704  0.007428  0.001245 -0.001899
3.8161  0.0000 -0.0049  0.0239  0.0000  0.0160  0.0000  0.0000
-0.0496 -0.0133
0.0000 -0.1011 -0.1687  0.0000  0.0000  0.1381 -0.0465  0.0018
0.0000  0.0000
 -0.0134  0.0496  0.0000  0.0000  0.0121  0.0086
C(9)      1 2    8  18  17 2  4 17 4  1   0  0.511952  0.390605
0.299216 1.0000
  0.015063  0.019823  0.024524  0.001171  0.000524 -0.007143
3.6850  0.0000 -0.0102  0.0309  0.0000  0.0037  0.0000  0.0000
-0.0352 -0.0148
0.0000 -0.1121 -0.1511  0.0000  0.0000  0.1728 -0.0445  0.0030
0.0000  0.0000
 -0.0112  0.0441  0.0000  0.0000  0.0445  0.0279
C(10)     1 2    9  19   8 2  4 18 4  1   0  0.781145  0.290674
0.295858 1.0000
  0.017659  0.018082  0.022396  0.002670  0.003756 -0.002108
3.8420  0.0000  0.0067  0.0008  0.0000 -0.2392  0.0000  0.0000
0.0049 -0.0081
0.0000  0.0111  0.0146  0.0000  0.0000  0.2674  0.0301  0.0129
0.0000  0.0000
  0.0088 -0.0214  0.0000  0.0000 -0.0043  0.0093
C(11)     1 2    5  20  21 2  4 19 4  1   0  0.442920  1.095234
0.494703 1.0000
  0.017257  0.010038  0.022105 -0.000308  0.001144  0.000672
3.9016  0.0000 -0.0552  0.0090  0.0000  0.0436  0.0000  0.0000
-0.0707 -0.0020
0.0000 -0.1443 -0.1926  0.0000  0.0000  0.1947 -0.0316  0.0284
0.0000  0.0000
 -0.0443  0.0696  0.0000  0.0000  0.0410  0.0239
C(12)     3 1   20  21  39 2  4 20 4  1   0  0.563796  1.175046
0.542270 1.0000
  0.025825  0.010887  0.031484 -0.003123 -0.000125  0.001348
3.7027  0.0000  0.0000  0.0000  0.0260  0.0076  0.0000  0.0000
0.0000  0.0000
0.2032  0.0000  0.0000  0.0000  0.0000  0.1485  0.0000  0.0224
0.0000  0.0000
  0.0000  0.0000 -0.0508  0.0000  0.0000  0.0000
H(4O)     3 2    5  22  20 2  5 21 4  1   0  0.332199  1.108730
0.381156 1.0000
  0.013828  0.019782  0.009187 -0.006893 -0.003558  0.002745
0.8995  0.0000  0.0000  0.0000  0.1959  0.1008  0.0000  0.0000
0.0000  0.0000
0.0357  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0131
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W)     3 2    6  23  24 2  5 22 4  1   0  0.583032  0.433445
0.689865 1.0000
  0.008300  0.026379  0.032011  0.000332 -0.000223  0.004194
1.0178  0.0000  0.0000  0.0000  0.2094  0.1097  0.0000  0.0000
0.0000  0.0000
0.0432  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0044
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2W)     3 2    6  24  23 2  5 22 4  1   0  0.680686  0.338154
0.747487 1.0000
  0.016923  0.023439  0.030669 -0.004343  0.005806  0.013525
1.0178  0.0000  0.0000  0.0000  0.2094  0.1097  0.0000  0.0000
0.0000  0.0000
0.0432  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0044
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2)      3 2    8  25  19 2  5 23 4  1   0  0.745018  0.465267
0.274912 1.0000
  0.045111  0.019542  0.045571 -0.003455  0.012529  0.002395
0.9447  0.0000  0.0000  0.0000  0.1918  0.0994  0.0000  0.0000
0.0000  0.0000
0.0443  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0137
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(31N)    3 2    9  26  19 2  5 24 4  1   0  0.611995  0.173229
0.340323 1.0000
  0.011016  0.021550  0.031506  0.004146  0.003303  0.000740
0.8046  0.0000  0.0000  0.0000  0.1937  0.1011  0.0000  0.0000
0.0000  0.0000
0.0421  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0178
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(32N)    3 2    9  27  19 2  5 24 4  1   0  0.809656  0.115257
0.326164 1.0000
  0.008735  0.017048  0.030588  0.001787  0.001337  0.002330
0.8046  0.0000  0.0000  0.0000  0.1937  0.1011  0.0000  0.0000
0.0000  0.0000
0.0421  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0178
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3A)     3 2   12  28  11 2  5 25 4  1   0  0.349919  0.737875
0.361957 1.0000
  0.039088  0.022259  0.015813  0.003813 -0.008401 -0.004319
1.0401  0.0000  0.0000  0.0000  0.1492  0.0633  0.0000  0.0000
0.0000  0.0000
0.0139  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0136
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3B)     3 2   12  29  11 2  5 25 4  1   0  0.555609  0.769842
0.391140 1.0000
  0.029837  0.024212  0.023524 -0.001401  0.010239  0.001033
1.0401  0.0000  0.0000  0.0000  0.1492  0.0633  0.0000  0.0000
0.0000  0.0000
0.0139  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0136
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4A)     3 2   13  30   7 2  5 26 4  1   0  0.256516  0.901265
0.447788 1.0000
  0.022573  0.019936  0.021628  0.002201 -0.005994 -0.001844
1.0546  0.0000  0.0000  0.0000  0.1423  0.0644  0.0000  0.0000
0.0000  0.0000
0.0167  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0112
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(5)      3 2   14  31  20 2  5 27 4  1   0  0.616257  0.952053
0.463911 1.0000
  0.020394  0.024669  0.024212  0.003291  0.006170  0.001266
1.0603  0.0000  0.0000  0.0000  0.1510  0.0712  0.0000  0.0000
0.0000  0.0000
0.0192  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0140
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8A)     3 2   17  32   1 2  5 28 4  1   0  0.329816  0.526962
0.318098 1.0000
  0.029772  0.029886  0.028164  0.016282 -0.007262 -0.006318
1.0529  0.0000  0.0000  0.0000  0.1667  0.0821  0.0000  0.0000
0.0000  0.0000
0.0226  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0220
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8B)     3 2   17  33   1 2  5 28 4  1   0  0.531496  0.582285
0.311391 1.0000
  0.043194  0.019899  0.023441  0.002386  0.006938  0.001474
1.0529  0.0000  0.0000  0.0000  0.1667  0.0821  0.0000  0.0000
0.0000  0.0000
0.0226  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0220
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9A)     3 2   18  34   8 2  5 29 4  1   0  0.474000  0.317680
0.343500 1.0000
  0.027426  0.019654  0.111217  0.004577  0.019518  0.009608
1.1030  0.0000  0.0000  0.0000  0.1616  0.0779  0.0000  0.0000
0.0000  0.0000
0.0291  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9B)     3 2   18  35   8 2  5 29 4  1   0  0.453194  0.375380
0.235510 1.0000
  0.056675  0.069085  0.068741  0.043949 -0.039736 -0.054678
1.1030  0.0000  0.0000  0.0000  0.1616  0.0779  0.0000  0.0000
0.0000  0.0000
0.0291  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0008
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10)     3 2   19  36   9 2  5 30 4  1   0  0.909903  0.299228
0.277616 1.0000
  0.015280  0.035658  0.041778 -0.000072  0.008582  0.000099
1.0273  0.0000  0.0000  0.0000  0.1494  0.0649  0.0000  0.0000
0.0000  0.0000
0.0188  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0089
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(11)     3 2   20  37   5 2  5 31 4  1   0  0.321955  1.103222
0.525383 1.0000
  0.015404  0.023331  0.017107  0.000181  0.003123  0.001178
1.0383  0.0000  0.0000  0.0000  0.1296  0.0503  0.0000  0.0000
0.0000  0.0000
0.0019  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0259
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12A)    3 2   21  38  20 2  5 32 4  1   0  0.680421  1.173302
0.508075 1.0000
  0.019285  0.036316  0.027588 -0.008960 -0.001880  0.002407
1.0569  0.0000  0.0000  0.0000  0.1557  0.0633  0.0000  0.0000
0.0000  0.0000
0.0148  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0088
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12B)    3 2   21  39  20 2  5 32 4  1   0  0.580557  1.143078
0.609052 1.0000
  0.033952  0.031054  0.014748 -0.005351 -0.008900  0.002360
1.0569  0.0000  0.0000  0.0000  0.1557  0.0633  0.0000  0.0000
0.0000  0.0000
0.0148  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0088
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12C)    3 2   21  40  20 2  5 32 4  1   0  0.516998  1.266998
0.543452 1.0000
  0.038294  0.015548  0.034776 -0.001358 -0.009731 -0.002518
1.0569  0.0000  0.0000  0.0000  0.1557  0.0633  0.0000  0.0000
0.0000  0.0000
0.0148  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0088
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  0.998060  0.898385  0.898385  0.898385  0.898385  0.898385
  2  0.999946  1.136013  1.136013  1.136013  1.136013  1.136013
  2  0.990199  1.219680  1.219680  1.219680  1.219680  1.219680
  2  0.997116  1.162685  1.162685  1.162685  1.162685  1.162685
  2  1.002876  1.097618  1.097618  1.097618  1.097618  1.097618
  3  0.997949  1.074478  1.074478  1.074478  1.074478  1.074478
  3  1.007046  1.088904  1.088904  1.088904  1.088904  1.088904
  3  1.015751  1.031160  1.031160  1.031160  1.031160  1.031160
  4  1.021625  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.017028  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.028652  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020959  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.021983  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.028726  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.034572  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.028745  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.037443  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.037136  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.023412  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.037326  1.000000  1.000000  1.000000  1.000000  1.000000
  5  1.139391  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.094081  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.135093  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.168385  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.117104  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113767  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.107252  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.106133  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.097636  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.119383  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.106059  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.108243  1.200000  1.200000  1.200000  1.200000  1.200000
0.0000E+00 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
0.0000E+00
 0.0000E+00
 0.660108E+00

;

_refine_diff_density_max         0.4
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.079
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.042
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_abs_structure_details 
;
Flack x determined using 1053 quotients 
[(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta 
Cryst. B69 (2013) 249-259). 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.1
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.053
_refine_ls_weighting_details     
;
calc w2 = 1/[s²(Fo²)] 
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
'Aspherical scattering factors were used in refinement'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2787
_reflns_number_total             3097
_reflns_threshold_expression     'I > 2σ(I)'
_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 -X,1/2+Y,1/2-Z
4 1/2+X,1/2-Y,-Z

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_symmetry_multiplicity
S(1) S 0.47195(10) 0.50521(7) 0.45499(5) 0.015 Uani 1 4
O(1) O 0.5801(3) 0.9047(2) 0.65162(14) 0.023 Uani 1 4
O(2) O 0.3501(3) 0.67815(19) 0.71556(14) 0.021 Uani 1 4
O(3) O 0.4239(3) 0.51425(19) 0.63950(13) 0.02 Uani 1 4
O(4) O 0.4340(3) 1.13315(18) 0.40595(14) 0.022 Uani 1 4
O(1W) O 0.6877(3) 0.40394(18) 0.70729(14) 0.021 Uani 1 4
N(1) N 0.3726(3) 0.8224(2) 0.56287(16) 0.014 Uani 1 4
N(2) N 0.6887(3) 0.3872(2) 0.28883(17) 0.02 Uani 1 4
N(3) N 0.7302(4) 0.1852(3) 0.32278(18) 0.021 Uani 1 4
C(1) C 0.3953(4) 0.6933(3) 0.56454(19) 0.014 Uani 1 4
C(2) C 0.4288(4) 0.6536(3) 0.48294(19) 0.014 Uani 1 4
C(3) C 0.4324(4) 0.7560(3) 0.41656(19) 0.017 Uani 1 4
C(4) C 0.3744(4) 0.8646(3) 0.47012(18) 0.013 Uani 1 4
C(5) C 0.4992(4) 0.9636(3) 0.49757(18) 0.015 Uani 1 4
C(6) C 0.4991(4) 0.8998(3) 0.58627(19) 0.016 Uani 1 4
C(7) C 0.3880(4) 0.6248(3) 0.64704(19) 0.015 Uani 1 4
C(8) C 0.4558(4) 0.5098(3) 0.33717(17) 0.019 Uani 1 4
C(9) C 0.5120(4) 0.3906(3) 0.2992(2) 0.02 Uani 1 4
C(10) C 0.7811(4) 0.2907(3) 0.2959(2) 0.019 Uani 1 4
C(11) C 0.4429(4) 1.0952(3) 0.49470(19) 0.016 Uani 1 4
C(12) C 0.5638(4) 1.1750(3) 0.5423(2) 0.023 Uani 1 4
H(4O) H 0.3322 1.1087 0.3812 0.014 Uani 1 4
H(1W) H 0.5830 0.4334 0.6899 0.022 Uani 1 4
H(2W) H 0.6807 0.3382 0.7475 0.024 Uani 1 4
H(2) H 0.7450 0.4653 0.2749 0.037 Uani 1 4
H(31N) H 0.6120 0.1732 0.3403 0.021 Uani 1 4
H(32N) H 0.8097 0.1153 0.3262 0.019 Uani 1 4
H(3A) H 0.3499 0.7379 0.3620 0.026 Uani 1 4
H(3B) H 0.5556 0.7698 0.3911 0.026 Uani 1 4
H(4A) H 0.2565 0.9013 0.4478 0.021 Uani 1 4
H(5) H 0.6163 0.9521 0.4639 0.023 Uani 1 4
H(8A) H 0.3298 0.5270 0.3181 0.029 Uani 1 4
H(8B) H 0.5315 0.5823 0.3114 0.029 Uani 1 4
H(9A) H 0.4740 0.3177 0.3435 0.053 Uani 1 4
H(9B) H 0.4532 0.3754 0.2355 0.065 Uani 1 4
H(10) H 0.9099 0.2992 0.2776 0.031 Uani 1 4
H(11) H 0.3220 1.1032 0.5254 0.019 Uani 1 4
H(12A) H 0.6804 1.1733 0.5081 0.028 Uani 1 4
H(12B) H 0.5806 1.1431 0.6091 0.027 Uani 1 4
H(12C) H 0.5170 1.2670 0.5435 0.03 Uani 1 4


loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) DUM1 Z S(1) C(2) Y
O(1) C(6) Z O(1) N(1) Y
O(2) C(7) X O(2) O(3) Y
O(3) C(7) X O(3) O(2) Y
O(4) C(11) X O(4) H(4O) Y
O(1W) DUM2 Z O(1W) H(2W) Y
N(1) DUM3 Z N(1) C(6) Y
N(2) C(10) X N(2) C(9) Y
N(3) C(10) Z N(3) H(31N) Y
C(1) C(2) X C(1) N(1) Y
C(2) S(1) X C(2) C(1) Y
C(3) DUM4 Z C(3) C(2) Y
C(4) N(1) X C(4) H(4A) Y
C(5) H(5) Z C(5) C(11) X
C(6) O(1) X C(6) N(1) Y
C(7) O(2) X C(7) O(3) Y
C(8) S(1) X C(8) C(9) Y
C(9) N(2) X C(9) C(8) Y
C(10) N(3) X C(10) N(2) Y
C(11) O(4) X C(11) C(12) Y
C(12) C(11) Z C(12) H(12B) X
H(4O) O(4) Z H(4O) C(11) Y
H(1W) O(1W) Z H(1W) H(2W) Y
H(2W) O(1W) Z H(2W) H(1W) Y
H(2) N(2) Z H(2) C(10) Y
H(31N) N(3) Z H(31N) C(10) Y
H(32N) N(3) Z H(32N) C(10) Y
H(3A) C(3) Z H(3A) C(2) Y
H(3B) C(3) Z H(3B) C(2) Y
H(4A) C(4) Z H(4A) N(1) Y
H(5) C(5) Z H(5) C(11) Y
H(8A) C(8) Z H(8A) S(1) Y
H(8B) C(8) Z H(8B) S(1) Y
H(9A) C(9) Z H(9A) N(2) Y
H(9B) C(9) Z H(9B) N(2) Y
H(10) C(10) Z H(10) N(3) Y
H(11) C(11) Z H(11) O(4) Y
H(12A) C(12) Z H(12A) C(11) Y
H(12B) C(12) Z H(12B) C(11) Y
H(12C) C(12) Z H(12C) C(11) Y

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(2) 1.740(3) 1_555 1_555 yes
O(1) C(6) 1.203(3) 1_555 1_555 yes
O(2) C(7) 1.245(4) 1_555 1_555 yes
O(3) C(7) 1.269(4) 1_555 1_555 yes
O(4) C(11) 1.425(3) 1_555 1_555 yes
O(4) H(4O) 0.9575 1_555 1_555 yes
O(1W) H(1W) 0.9575 1_555 1_555 yes
O(1W) H(2W) 0.9575 1_555 1_555 yes
N(1) C(1) 1.446(4) 1_555 1_555 yes
N(1) C(6) 1.395(4) 1_555 1_555 yes
N(2) C(10) 1.318(4) 1_555 1_555 yes
N(2) H(2) 1.0054 1_555 1_555 yes
N(3) C(10) 1.311(4) 1_555 1_555 yes
C(1) C(2) 1.354(4) 1_555 1_555 yes
C(1) C(7) 1.477(4) 1_555 1_555 yes
C(2) C(3) 1.526(4) 1_555 1_555 yes
C(3) C(4) 1.535(4) 1_555 1_555 yes
C(5) C(6) 1.533(4) 1_555 1_555 yes
C(5) C(11) 1.535(4) 1_555 1_555 yes
C(8) C(9) 1.518(4) 1_555 1_555 yes
C(11) C(12) 1.517(4) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) N(1) C(6) 120.7(3) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 109.4(3) 1_555 1_555 1_555 yes
N(1) C(1) C(7) 121.4(3) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 129.1(3) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 125.3(2) 1_555 1_555 1_555 yes
S(1) C(2) C(3) 122.6(2) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 112.1(3) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 102.9(2) 1_555 1_555 1_555 yes
C(6) C(5) C(11) 117.8(2) 1_555 1_555 1_555 yes
O(1) C(6) N(1) 130.8(3) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 135.8(3) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 93.3(2) 1_555 1_555 1_555 yes
O(2) C(7) O(3) 126.6(3) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 119.1(3) 1_555 1_555 1_555 yes
O(3) C(7) C(1) 114.3(3) 1_555 1_555 1_555 yes
N(2) C(10) N(3) 124.7(3) 1_555 1_555 1_555 yes
O(4) C(11) C(5) 108.9(2) 1_555 1_555 1_555 yes
O(4) C(11) C(12) 108.6(3) 1_555 1_555 1_555 yes
C(5) C(11) C(12) 110.3(3) 1_555 1_555 1_555 yes



_chemical_name_systematic        'Imipenem monohydrate'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_imi_300
_database_code_depnum_ccdc_archive 'CCDC 2014115'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Novartis Pharma, Basel, Switzerland
Germany
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'Invariom modelling (Acta Cryst. A61, 314--320)'
O O 0.0110 0.0060 'Invariom modelling (Acta Cryst. A61, 314--320)'
N N 0.0060 0.0030 'Invariom modelling (Acta Cryst. A61, 314--320)'
C C 0.0030 0.0020 'Invariom modelling (Acta Cryst. A61, 314--320)'
H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)'

_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '20-Mar-03 T08:18:35-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2601(14)
_cell_length_b                   11.1144(17)
_cell_length_c                   15.410(3)
_cell_measurement_reflns_used    6265
_cell_measurement_temperature    300K(2)
_cell_measurement_theta_max      24.2818
_cell_measurement_theta_min      2.6435
_cell_volume                     1414.7(4)
_chemical_formula_sum            'C12 H19 N3 O5 S'
_chemical_formula_weight         317.36
_chemical_absolute_configuration ad
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  
;
Dittrich et al, (2013)
Volkov et al, (2006)
;

_diffrn_ambient_temperature      300K(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  
'HUBER TYP 512 Diffractometer with APEX I CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3093
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.178
_diffrn_reflns_theta_min         2.259
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS version 2015/1 (G. M. Sheldrick, 2015)
;
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6780
_exptl_crystal_F_000             672
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.0045
_exptl_crystal_size_min          0.0011
_iucr_instruction_details        
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 6.03 (Jul 23 2008)$             16-Mar-03!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE IMI_300 
CELL      8.2601   11.1144   15.4097    90.000    90.000    90.000
WAVE     0.71070
CELLSD    0.0014    0.0017    0.0026     0.000     0.000     0.000
LATT  A P
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
BANK VM 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDLSM
SELECT  *model 4 2 1 0 based_on F^2 test 
SELECT  cycle 10 dampk 1. cmin 0.6 cmax 1. eigcut 1.d-09 convcrit 0.0
SAVE  deriv lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F
5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
S    CHFW CHFW CSZD    2   2  -2   0   6  -4   0   0   0   0
0   0   0   0   0   0   0   0  0.1250  0.1230  0.285
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0110  0.0060  0.580
N    CHFW CHFW CSZD    2  -2   0   0  -3   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0060  0.0030  0.936
C    CHFW CHFW CSZD    2  -2   0   0  -2   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0030  0.0020  0.665
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
S(1)     DUM1      Z  S(1)     C(2)     Y   R   2  1   1   4  _mm2
O(1)     C(6)      Z  O(1)     N(1)     Y   R   2  2   2   4  _mm2
O(2)     C(7)      X  O(2)     O(3)     Y   R   2  2   3   4  _mz
O(3)     C(7)      X  O(3)     O(2)     Y   R   2  2   3   4  _mz
O(4)     C(11)     X  O(4)     H(4O)    Y   R   2  2   4   4  _mz
O(1W)    DUM2      Z  O(1W)    H(2W)    Y   R   2  2   5   4  _mm2
N(1)     DUM3      Z  N(1)     C(6)     Y   R   2  3   6   4  _3
N(2)     C(10)     X  N(2)     C(9)     Y   R   2  3   7   4  _mz
N(3)     C(10)     Z  N(3)     H(31N)   Y   R   2  3   8   4  _mm2
C(1)     C(2)      X  C(1)     N(1)     Y   R   2  4   9   4  _mz
C(2)     S(1)      X  C(2)     C(1)     Y   R   2  4  10   4  _mz
C(3)     DUM4      Z  C(3)     C(2)     Y   R   2  4  11   4  _mm2
C(4)     N(1)      X  C(4)     H(4A)    Y   R   2  4  12   4  _mz
C(5)     H(5)      Z  C(5)     C(11)    X   R   2  4  13   4  _3my
C(6)     O(1)      X  C(6)     N(1)     Y   R   2  4  14   4  _mz
C(7)     O(2)      X  C(7)     O(3)     Y   R   2  4  15   4  _mz
C(8)     S(1)      X  C(8)     C(9)     Y   R   2  4  16   4  _mz
C(9)     N(2)      X  C(9)     C(8)     Y   R   2  4  17   4  _mz
C(10)    N(3)      X  C(10)    N(2)     Y   R   2  4  18   4  _mz
C(11)    O(4)      X  C(11)    C(12)    Y   R   2  4  19   4  _mz
C(12)    C(11)     Z  C(12)    H(12B)   X   R   2  4  20   4  _3my
H(4O)    O(4)      Z  H(4O)    C(11)    Y   R   2  5  21   4  _6
H(1W)    O(1W)     Z  H(1W)    H(2W)    Y   R   2  5  22   4  _6
H(2W)    O(1W)     Z  H(2W)    H(1W)    Y   R   2  5  22   4  _6
H(2)     N(2)      Z  H(2)     C(10)    Y   R   2  5  23   4  _6
H(31N)   N(3)      Z  H(31N)   H(32N)   Y   R   2  5  24   4  _6
H(32N)   N(3)      Z  H(32N)   H(31N)   Y   R   2  5  24   4  _6
H(3A)    C(3)      Z  H(3A)    C(2)     Y   R   2  5  25   4  _6
H(3B)    C(3)      Z  H(3B)    C(2)     Y   R   2  5  25   4  _6
H(4A)    C(4)      Z  H(4A)    N(1)     Y   R   2  5  26   4  _6
H(5)     C(5)      Z  H(5)     C(11)    Y   R   2  5  27   4  _6
H(8A)    C(8)      Z  H(8A)    S(1)     Y   R   2  5  28   4  _6
H(8B)    C(8)      Z  H(8B)    S(1)     Y   R   2  5  28   4  _6
H(9A)    C(9)      Z  H(9A)    N(2)     Y   R   2  5  29   4  _6
H(9B)    C(9)      Z  H(9B)    N(2)     Y   R   2  5  29   4  _6
H(10)    C(10)     Z  H(10)    N(3)     Y   R   2  5  30   4  _6
H(11)    C(11)     Z  H(11)    O(4)     Y   R   2  5  31   4  _6
H(12A)   C(12)     Z  H(12A)   C(11)    Y   R   2  5  32   4  _6
H(12B)   C(12)     Z  H(12B)   C(11)    Y   R   2  5  32   4  _6
H(12C)   C(12)     Z  H(12C)   C(11)    Y   R   2  5  32   4  _6
DUM0       0.000000  0.000000  0.000000
DUM1       0.448173  0.572074  0.415096
DUM2       0.582391  0.371025  0.727618
DUM3       0.477710  0.799591  0.531268
DUM4       0.403410  0.757980  0.479607
END ATOM
GROUP2  S(1) O(1) O(2) O(3) O(4) N(1) N(2) N(3) C(1) C(2) C(3)
C(4) C(5) C(6) C(7) C(8) C(9) C(10) C(11) C(12) H(4O)
GROUP2  H(2) H(31N) H(32N) H(3A) H(3B) H(4A) H(5) H(8A) H(8B)
H(9A) H(9B) H(10) H(11) H(12A) H(12B) H(12C)
KEEP CHARGE GROUP2
GROUP3  O(1W) H(1W) H(2W)
KEEP CHARGE GROUP3
!------------------------------------------------------------------------------
!GROUP2   atom1 atom2 ...
KEEP     kappa  1  2  3  4  5
KEEP     charge group1
!KEEP     rigid group1
!RESET    bond C(1) H(1) 1.09 ...
! RESET BOND O(4) H(4O) 0.960720! it was 0.820001 A before.
! RESET BOND O(1W) H(1W) 0.961770! it was 0.903051 A before.
! RESET BOND O(1W) H(2W) 0.961770! it was 0.871881 A before.
! RESET BOND N(2) H(2) 1.005943! it was 0.859998 A before.
! RESET BOND N(3) H(31N) 1.015891! it was 0.859995 A before.
! RESET BOND N(3) H(32N) 1.015891! it was 0.860006 A before.
! RESET BOND C(3) H(3A) 1.093740! it was 0.969993 A before.
! RESET BOND C(3) H(3B) 1.093740! it was 0.970002 A before.
! RESET BOND C(4) H(4A) 1.101030! it was 0.979996 A before.
! RESET BOND C(5) H(5) 1.095960! it was 0.980006 A before.
! RESET BOND C(8) H(8A) 1.089328! it was 0.969998 A before.
! RESET BOND C(8) H(8B) 1.089328! it was 0.969997 A before.
! RESET BOND C(9) H(9A) 1.099320! it was 0.969992 A before.
! RESET BOND C(9) H(9B) 1.099320! it was 0.970007 A before.
! RESET BOND C(10) H(10) 1.082939! it was 0.930001 A before.
! RESET BOND C(11) H(11) 1.098228! it was 0.979997 A before.
! RESET BOND C(12) H(12A) 1.091370! it was 0.960005 A before.
! RESET BOND C(12) H(12B) 1.091370! it was 0.959990 A before.
! RESET BOND C(12) H(12C) 1.091370! it was 0.960008 A before.
! RESET BOND C(12) H(12C) 1.091370! it was 0.960008 A before.

WEIGHT   -2.0 .0 .0 .0 .0 0.3333
!SWAT g 0.00 U 0.00
SKIP      *obs -500. 1.d10  *sigobs 2. 1.d06 sinthl 0. 2.
PRINT    sinthl .0 2.  *obs -500. 15. delta 0. 10. *del% 80 100
extcn 80. 100. *abssc
!EXTCN    *iso aniso *type_1 type_2 type_3 distr_g *distr_l msc_0  msc_1
DMSDA    1.1  1.8
FOUR     fmod1 4 2 0 0  fmod2 -1 2 0 0
!CON      num1 par1/iat1 num2 par2/iat2 ... = num0
!These are riding hydrogen constraints.
CON 1.0 X/5  -1.0 X/22 = 0
CON 1.0 Y/5 -1.0 Y/22 = 0
CON 1.0 Z/5 -1.0 Z/22 = 0! Atom 5 is O(4), atom 22 is H(4O)
CON 1.0 X/6  -1.0 X/23 = 0
CON 1.0 Y/6 -1.0 Y/23 = 0
CON 1.0 Z/6 -1.0 Z/23 = 0! Atom 6 is O(1W), atom 23 is H(1W)
CON 1.0 X/6  -1.0 X/24 = 0
CON 1.0 Y/6 -1.0 Y/24 = 0
CON 1.0 Z/6 -1.0 Z/24 = 0! Atom 6 is O(1W), atom 24 is H(2W)
CON 1.0 X/8  -1.0 X/25 = 0
CON 1.0 Y/8 -1.0 Y/25 = 0
CON 1.0 Z/8 -1.0 Z/25 = 0! Atom 8 is N(2), atom 25 is H(2)
CON 1.0 X/9  -1.0 X/26 = 0
CON 1.0 Y/9 -1.0 Y/26 = 0
CON 1.0 Z/9 -1.0 Z/26 = 0! Atom 9 is N(3), atom 26 is H(31N)
CON 1.0 X/9  -1.0 X/27 = 0
CON 1.0 Y/9 -1.0 Y/27 = 0
CON 1.0 Z/9 -1.0 Z/27 = 0! Atom 9 is N(3), atom 27 is H(32N)
CON 1.0 X/12  -1.0 X/28 = 0
CON 1.0 Y/12 -1.0 Y/28 = 0
CON 1.0 Z/12 -1.0 Z/28 = 0! Atom 12 is C(3), atom 28 is H(3A)
CON 1.0 X/12  -1.0 X/29 = 0
CON 1.0 Y/12 -1.0 Y/29 = 0
CON 1.0 Z/12 -1.0 Z/29 = 0! Atom 12 is C(3), atom 29 is H(3B)
CON 1.0 X/13  -1.0 X/30 = 0
CON 1.0 Y/13 -1.0 Y/30 = 0
CON 1.0 Z/13 -1.0 Z/30 = 0! Atom 13 is C(4), atom 30 is H(4A)
CON 1.0 X/14  -1.0 X/31 = 0
CON 1.0 Y/14 -1.0 Y/31 = 0
CON 1.0 Z/14 -1.0 Z/31 = 0! Atom 14 is C(5), atom 31 is H(5)
CON 1.0 X/17  -1.0 X/32 = 0
CON 1.0 Y/17 -1.0 Y/32 = 0
CON 1.0 Z/17 -1.0 Z/32 = 0! Atom 17 is C(8), atom 32 is H(8A)
CON 1.0 X/17  -1.0 X/33 = 0
CON 1.0 Y/17 -1.0 Y/33 = 0
CON 1.0 Z/17 -1.0 Z/33 = 0! Atom 17 is C(8), atom 33 is H(8B)
CON 1.0 X/18  -1.0 X/34 = 0
CON 1.0 Y/18 -1.0 Y/34 = 0
CON 1.0 Z/18 -1.0 Z/34 = 0! Atom 18 is C(9), atom 34 is H(9A)
CON 1.0 X/18  -1.0 X/35 = 0
CON 1.0 Y/18 -1.0 Y/35 = 0
CON 1.0 Z/18 -1.0 Z/35 = 0! Atom 18 is C(9), atom 35 is H(9B)
CON 1.0 X/19  -1.0 X/36 = 0
CON 1.0 Y/19 -1.0 Y/36 = 0
CON 1.0 Z/19 -1.0 Z/36 = 0! Atom 19 is C(10), atom 36 is H(10)
CON 1.0 X/20  -1.0 X/37 = 0
CON 1.0 Y/20 -1.0 Y/37 = 0
CON 1.0 Z/20 -1.0 Z/37 = 0! Atom 20 is C(11), atom 37 is H(11)
CON 1.0 X/21  -1.0 X/38 = 0
CON 1.0 Y/21 -1.0 Y/38 = 0
CON 1.0 Z/21 -1.0 Z/38 = 0! Atom 21 is C(12), atom 38 is H(12A)
CON 1.0 X/21  -1.0 X/39 = 0
CON 1.0 Y/21 -1.0 Y/39 = 0
CON 1.0 Z/21 -1.0 Z/39 = 0! Atom 21 is C(12), atom 39 is H(12B)
CON 1.0 X/21  -1.0 X/40 = 0
CON 1.0 Y/21 -1.0 Y/40 = 0
CON 1.0 Z/21 -1.0 Z/40 = 0! Atom 21 is C(12), atom 40 is H(12C)

!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
S(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1W)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(5)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(6)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(7)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(8)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(11)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(12)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4O)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(31N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(32N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(5)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(11)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12A)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12B)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12C)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
EXTCN   0000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDFFT
SELECT   *fobs *fmod1 fmod2  snlmin 0. snlmax 2.  sig 3. phase 0.
SELECT   gridsize 0.2 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDFOUR
SELECT   *fobs *fmod1 fmod2 print snlmin 0. snlmax 2.
GRID     *3-points perp cryst
ATOM     label ato(1) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(2) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(3) symm 1 trans 0 0 0 *mark on plot
LIMITS   xmin -2.0 xmax 2.0 nx 50
LIMITS   ymin -2.0 ymax 2.0 ny 50
LIMITS   zmin  0.0 zmax 0.0 nz  1
END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPROP
!
!-----General section-----
!
SIZE     napl 8
MODEL    iam *multipole
! *au will print results in a.u. but input is always given in Ang
SELECT   numdx  esd  au  verbose 1
PROPERTY *rho gradrho d2rho nucpot core valence defden esp ef efg
!
! Define the cluster of atoms to be included:
!CRYSTAL alim [amin] [amax] blim [bmin] [bmax] clim [cmin] [cmax]
!APPLY    symm 1 translations 0 0 0 ato(1) ato(2) ...
!GROUP    ato(1) ato(2) ... (atom label)
!OMIT     1 2 ... 4 -8 (number in atom list)
!
! Parameters for topological analysis:
SELECT   cpcut 1.0d-6 lmax 4  nstep 20  rcut 4.0 
SELECT   scale 0.05  dx 0.001  ds 0.005 
SELECT   rEcrit 0.00001  rNcrit 0.00001
!
! Parameters for the integration routine:
ODESOLVE *rk bs eps 1.D-06 stepi 0.01
QUADINT  iqt 2  Nrad 50  Nang 194  Becke  *Stock
!
! Method for calculation of ESP/EF/EFG
EPFG  EP aMM mMM *EPMM  rCrit1 6.0 rCrit2 15.
! Origin of the coordinate system for molecular moments
ORIGIN  *mass charge geom ucell
!
! Export atomic moments to Orient/MIN16
!EXPORT  *orient *min16 lmax [4] nmol [k] natmol [i=1..k]
!
!------End of General section-----
!
! Atomic/Molecular moments from pseudoatoms :
MULTMOM
!
! Calculate d-orbital populations for transition metals
!D-POP use *Pv *P00
!
! Atomic/Molecular from STOCKHOLDER partitioning:
!STOCKMOM atoms all *unique select ato(1) ato(2) ...
!
! Evaluation of intermolecular interaction energy and lattice energy:
!
!ATATPOT  *EXREP spack  wilcox lj *saptP  saptA
!ATATPOT  *DISPR spack  wilcox lj *saptP  saptA
!ATATPOT   INDUC                   saptP  saptA
!HBONDS   atoH(1) ato(1) rHBOND(1) atoH(2) ato(2) rHBOND(2) ...
!HPOLAR   atoH(1) atoH(2) ....
!
!INTEREN  frag 1  nat1 -nat2 *neutral
!INTEREN  frag 2  nat3 -nat4 *neutral
!INTEREN  EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!LATEN    frag1 1 -10  *neutral
!LATEN    radii  0. 100. 
!LATEN    EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
NUCPROP (*)all (*)selected [n1] [n2] [-n3] ...
!
! Atomic charges fitting electrostatic potential:
!QFIT     grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN ato(1) ato(2) ...
!
! Function plots:
!POINT    x y z
!LINE     ato(1) ato(2)  npts 50
!LINE     points x1 y1 z1 x2 y2 z2 npts 50
!VECPLOT  *labels *zcut 1.2 omitrad 0.2 *vcut 0.8  vscale 1. xytol 0.4
!MAP      atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP      bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CUBE     centre x y z   npts 30  stepsize 0.1
!CUBE     ato(1) ato(2)  npts 20  stepsize 0.1
!CUBE     hirshf xd_iam_mol.grd xd_iam_xtal.grd
!
! Gradient field plots (only for rho and esp functions):
!TRAJPLT  origin atom ato(1)
!TRAJPLT  xaxis  atom ato(2) Xdim1 -3.0 Xdim2 3.0
!TRAJPLT  yaxis  point x y z Ydim1 -3.0 Ydim2 3.0
!TRAJPLT  mark *atoms *labels *bonds *cps *basins *hbonds
!TRAJPLT  params Circle 0.1 ATrad 0.05 CPrad 0.08 CPgrid 0.3 CPlim 1.0d-4
!TRAJPLT  *plot *plane npath 36 *zcut 0.3 *xytol 0.5 *all select ato(1)
!
! Local Source Function (only for rho and esp functions):
!SOURCE   refpoint x y z
!SOURCE   point x y z 
!SOURCE   line  ato(1) ato(2)  npts 50
!SOURCE   map atoms ato(1) ato(2) ato(3) npts 100 stepsize 0.1
!SOURCE   cube ato(1) ato(2) ato(3) npts 20 stepsize 0.1
!
! Topological analysis:
!CPSEARCH bond ato(1) ato(2)
!CPSEARCH bond rmin  1.2 rmax  1.6
!CPSEARCH ring ato(1) ato(2) ...
!CPSEARCH shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH bubble ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH point x y z
!CPSEARCH line vec1 x1 y1 z1  vec2 x2 y2 z2  npts 15
!CPSEARCH start file.cps
!BPATH    ato(1) ato(2) algrithm 2
!MOLGR    *auto level 1 rmin 0.8 rmax 3.5  algrithm 2  profile
!
! Atomic basin integration:
!TOPINT step 0.01 accur 0.001 rmax 8.0 nmax 20
!TOPINT spheres ato(1) r1 ato(2) r2 .....
!TOPINT atoms all *unique select ato(1) ato(2) ...
!
! DFT Energy calculation:
!DFTENERG *run  rCrit 1.D-04
!
END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDGEOM
SELECT   rmin 0.8 rmax 1.8  tor *ato *bon *ang loc non *export
END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDVIB
SELECT   temp 100. scale 1. *nlinear linear
MODES    *all frqmin 0. frqmax 1500.
!MODES    include 1 2 3 ...
!MODES    exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE TOPXD
SIZE napl 2000
COMT just a comment for this run
DEBG symeqv deriv check
TRSH eigenvec 1.0d-10 nr 1.D-08
CGEN alim -0.5 1.5 blim -0.5 1.5  clim -0.5 1.5
MPAR  rcut 4.0d0  dstep 5.d-3  au iam esp
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0
Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi
32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav
rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPDF
SELECT   atom atom(1) scale 1.0 orth
CUMORD   second  third  fourth
GRID     3-points *cryst
!ATOM     label atom(2) symm 1 trans 0 0 0
!ATOM     xyz  0. 0. 0.
LIMITS   xmin -0.8  xmax 0.8  nx 51
LIMITS   ymin -0.8  ymax 0.8  ny 51
LIMITS   zmin -0.8  zmax 0.8  nz 51
END  XDPDF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDHKL
SELECT   *merge  zero  remove  crypher
SELECT   export  stlmin 0.0 stlmax 1.1 nbatch -1
INPUT    xd.hkl
END  XDHKL
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDSFR
SELECT  *resol  hklim  hklist  print 100  Uiso 0.0
SELECT  title <title string>
UCELL   30.0 30.0 30.0 90.0 90.0 90.0
WFNFL   file <wfn filename>
INT3D   iqt  1  Nr 70  Nang 590
RESOL   stlmin  0  stlmax 1.1
HKLIM   hmin -10  hmax 10  kmin -10  kmax 10  lmin -10  lmax 10
HKLIST  file <hkl listfile>  maxref -1
EXPORT  *xd  *shelx  crystal  nbatch -1
END  XDSFR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 6.03 (Jul 23 2008)$          16-Mar-03!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   IMI_300  MODEL   4  2  1  0
LIMITS nat    40 ntx  31 lmx  4 nzz  32 nto  0 nsc  20 ntb   5 nov    247
USAGE     40   2  4  32   0   1   0  57   5   4   247   1  10  5
0.036915  0.044210  0.036915  0.044210  0.024093  0.047642
1.782596 0.749E+04
 -2.000000  0.000000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.4481730000   0.5720740000   0.4150960000
   0.5823910000   0.3710250000   0.7276180000
   0.4777100000   0.7995910000   0.5312680000
   0.4034100000   0.7579800000   0.4796070000
S(1)      3 2   42   1  11 2  1  1 4  1   0  0.475279  0.504256
0.455064 1.0000
  0.038956  0.018120  0.034638  0.003379 -0.002574  0.000964
6.1380  0.0000  0.0000  0.0000 -0.0900 -0.0335  0.0000  0.0000
0.1893  0.0000
-0.0686  0.0000  0.0000 -0.1770  0.0000  0.0000  0.0000 -0.0369
0.0000  0.0000
 -0.0524  0.0000  0.0000  0.0000  0.0124  0.0000
O(1)      3 2   15   2   7 2  2  2 4  1   0  0.579981  0.904704
0.650511 1.0000
  0.058137  0.041461  0.038818 -0.018878 -0.016417  0.007311
6.1166  0.0000  0.0000  0.0000 -0.0675  0.0293  0.0000  0.0000
-0.1531  0.0000
0.0283  0.0000  0.0000  0.0172  0.0000  0.0000  0.0000 -0.0118
0.0000  0.0000
  0.0113  0.0000  0.0000  0.0000 -0.0026  0.0000
O(2)      1 2   16   3   4 2  2  3 4  1   0  0.350924  0.677156
0.713563 1.0000
  0.065399  0.034626  0.029267 -0.004029  0.007291  0.003292
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(3)      1 2   16   4   3 2  2  3 4  1   0  0.425840  0.513686
0.639354 1.0000
  0.062198  0.023833  0.039139 -0.001732 -0.002591  0.008572
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(4)      1 2   20   5  22 2  2  4 4  1   0  0.437421  1.129240
0.405171 1.0000
  0.041145  0.033965  0.055908 -0.009079 -0.006537  0.019031
6.0788  0.0000 -0.0536 -0.0866  0.0000  0.1041  0.0000  0.0000
-0.0280  0.0420
0.0000 -0.0147 -0.0263  0.0000  0.0000  0.0650 -0.0215  0.0106
0.0000  0.0000
  0.0042  0.0027  0.0000  0.0000  0.0149  0.0153
O(1W)     3 2   43   6  24 2  2  5 4  1   0  0.690057  0.402529
0.707606 1.0000
  0.039309  0.032968  0.054231 -0.005413  0.002266  0.001693
5.6712  0.0000  0.0000  0.0000 -0.1631 -0.0141  0.0000  0.0000
0.1315  0.0000
-0.0386  0.0000  0.0000 -0.0611  0.0000  0.0000  0.0000 -0.0182
0.0000  0.0000
 -0.0269  0.0000  0.0000  0.0000  0.0045  0.0000
N(1)      3 2   44   7  15 2  3  6 4  1   0  0.375997  0.820236
0.561929 1.0000
  0.029540  0.020859  0.028723 -0.001478 -0.000340  0.002721
5.1519  0.0000  0.0000  0.0000 -0.0943  0.1166  0.0000  0.0000
0.0000  0.0000
-0.0742  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1282 -0.0124
0.0000  0.0000
  0.0000  0.0000  0.0000 -0.0427  0.0000  0.0000
N(2)      1 2   19   8  18 2  3  7 4  1   0  0.688347  0.386544
0.288886 1.0000
  0.038376  0.024406  0.044911  0.003614  0.002005 -0.003362
4.9222  0.0000  0.0141  0.0079  0.0000  0.0079  0.0000  0.0000
0.0082 -0.0006
0.0000  0.0269 -0.0038  0.0000  0.0000  0.1569  0.0268  0.0102
0.0000  0.0000
  0.0096 -0.0041  0.0000  0.0000  0.0085  0.0003
N(3)      3 2   19   9  26 2  3  8 4  1   0  0.732156  0.185194
0.322019 1.0000
  0.043357  0.030165  0.050935  0.009005  0.003010  0.003252
4.7634  0.0000  0.0000  0.0000  0.0231 -0.0055  0.0000  0.0000
0.0191  0.0000
0.1217  0.0000  0.0000  0.1198  0.0000  0.0000  0.0000 -0.0124
0.0000  0.0000
 -0.0095  0.0000  0.0000  0.0000  0.0140  0.0000
C(1)      1 2   11  10   7 2  4  9 4  1   0  0.399128  0.692210
0.563535 1.0000
  0.031678  0.019509  0.022472 -0.002100  0.000452  0.002570
4.0926  0.0000  0.0715 -0.0210  0.0000 -0.1738  0.0000  0.0000
0.0722  0.0226
0.0000  0.0607 -0.0071  0.0000  0.0000  0.2513  0.0058  0.0057
0.0000  0.0000
  0.0226 -0.0073  0.0000  0.0000 -0.0311  0.0096
C(2)      1 2    1  11  10 2  4 10 4  1   0  0.432512  0.651848
0.482491 1.0000
  0.029187  0.019197  0.024094  0.000294 -0.000813  0.002601
4.1676  0.0000 -0.0430  0.0469  0.0000 -0.1600  0.0000  0.0000
-0.0561 -0.0600
0.0000 -0.0235  0.0489  0.0000  0.0000  0.2154  0.0635  0.0074
0.0000  0.0000
 -0.0008 -0.0202  0.0000  0.0000  0.0122 -0.0092
C(3)      3 2   45  12  11 2  4 11 4  1   0  0.435571  0.754048
0.416879 1.0000
  0.042787  0.019218  0.027316  0.002153 -0.000801  0.003579
3.9428  0.0000  0.0000  0.0000  0.0068 -0.0023  0.0000  0.0000
0.0044  0.0000
-0.0061  0.0000  0.0000 -0.2812  0.0000  0.0000  0.0000 -0.0696
0.0000  0.0000
  0.0156  0.0000  0.0000  0.0000  0.0480  0.0000
C(4)      1 2    7  13  30 2  4 12 4  1   0  0.377203  0.862545
0.470315 1.0000
  0.029449  0.019922  0.029102 -0.002167 -0.000454  0.003781
4.0339  0.0000 -0.0294 -0.0011  0.0000  0.0272  0.0000  0.0000
-0.0322  0.0024
0.0000 -0.1400 -0.1912  0.0000  0.0000  0.1836 -0.0328  0.0336
0.0000  0.0000
 -0.0317  0.0750  0.0000  0.0000  0.0276  0.0319
C(5)      3 1   31  14  20 2  4 13 4  1   0  0.500433  0.962141
0.497273 1.0000
  0.031230  0.021483  0.030807  0.001832  0.001343  0.000716
3.9790  0.0000  0.0000  0.0000 -0.0110 -0.0010  0.0000  0.0000
0.0000  0.0000
0.2161  0.0000  0.0000  0.0000  0.0000  0.1846  0.0000  0.0553
0.0000  0.0000
  0.0000  0.0000 -0.0656  0.0000  0.0000  0.0000
C(6)      1 2    2  15   7 2  4 14 4  1   0  0.499227  0.898816
0.585484 1.0000
  0.030874  0.025030  0.030504 -0.002525 -0.004609  0.003944
3.9572  0.0000  0.0708 -0.0273  0.0000 -0.2359  0.0000  0.0000
0.1061  0.0245
0.0000  0.0171 -0.0042  0.0000  0.0000  0.2706 -0.0080  0.0112
0.0000  0.0000
  0.0019 -0.0030  0.0000  0.0000 -0.0623  0.0101
C(7)      1 2    3  16   4 2  4 15 4  1   0  0.390862  0.623977
0.646185 1.0000
  0.035453  0.025530  0.025174 -0.005063 -0.000529  0.005012
4.0887  0.0000  0.0140  0.0286  0.0000 -0.2296  0.0000  0.0000
0.0596 -0.0714
0.0000  0.0037  0.0096  0.0000  0.0000  0.2736  0.0670  0.0084
0.0000  0.0000
  0.0143 -0.0161  0.0000  0.0000 -0.0085 -0.0453
C(8)      1 2    1  17  18 2  4 16 4  1   0  0.456897  0.508139
0.338383 1.0000
  0.050144  0.023498  0.036738  0.013632  0.001258 -0.001551
4.0653  0.0000 -0.0142 -0.0027  0.0000  0.0324  0.0000  0.0000
-0.0477 -0.0029
0.0000 -0.1233 -0.1944  0.0000  0.0000  0.1553 -0.0478  0.0060
0.0000  0.0000
 -0.0283  0.0749  0.0000  0.0000  0.0254  0.0133
C(9)      1 2    8  18  17 2  4 17 4  1   0  0.512518  0.389029
0.300262 1.0000
  0.033608  0.031047  0.047895  0.002148  0.002524 -0.012716
3.8671  0.0000 -0.0199  0.0110  0.0000  0.0163  0.0000  0.0000
-0.0337 -0.0059
0.0000 -0.1339 -0.1720  0.0000  0.0000  0.1776 -0.0445  0.0086
0.0000  0.0000
 -0.0279  0.0714  0.0000  0.0000  0.0321  0.0230
C(10)     1 2    9  19   8 2  4 18 4  1   0  0.780434  0.291345
0.295363 1.0000
  0.033683  0.035998  0.036306  0.004140  0.005265 -0.001385
3.9256  0.0000  0.0053 -0.0089  0.0000 -0.2391  0.0000  0.0000
0.0027 -0.0077
0.0000  0.0168  0.0158  0.0000  0.0000  0.2880  0.0315  0.0121
0.0000  0.0000
  0.0149 -0.0275  0.0000  0.0000 -0.0062 -0.0002
C(11)     1 2    5  20  21 2  4 19 4  1   0  0.445020  1.092603
0.493286 1.0000
  0.033976  0.016298  0.041984 -0.000379  0.004021  0.002471
3.9491  0.0000 -0.0526  0.0037  0.0000  0.0464  0.0000  0.0000
-0.0694 -0.0014
0.0000 -0.1425 -0.1951  0.0000  0.0000  0.1916 -0.0303  0.0292
0.0000  0.0000
 -0.0480  0.0772  0.0000  0.0000  0.0415  0.0271
C(12)     3 1   20  21  39 2  4 20 4  1   0  0.563168  1.173082
0.540878 1.0000
  0.053127  0.023607  0.056848 -0.006949  0.002221  0.001355
3.8158  0.0000  0.0000  0.0000  0.0101 -0.0042  0.0000  0.0000
0.0000  0.0000
0.2167  0.0000  0.0000  0.0000  0.0000  0.1682  0.0000  0.0262
0.0000  0.0000
  0.0000  0.0000 -0.0748  0.0000  0.0000  0.0000
H(4O)     3 2    5  22  20 2  5 21 4  1   0  0.335718  1.104757
0.380613 1.0000
  0.020995  0.026900  0.013535 -0.008871 -0.003797  0.001940
0.9359  0.0000  0.0000  0.0000  0.2069  0.0951  0.0000  0.0000
0.0000  0.0000
0.0171  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0278
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W)     3 2    6  23  24 2  5 22 4  1   0  0.584568  0.431268
0.691225 1.0000
  0.010739  0.040618  0.048077 -0.002255  0.002862  0.003262
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2W)     3 2    6  24  23 2  5 22 4  1   0  0.675675  0.336680
0.747358 1.0000
  0.017815  0.036385  0.047253 -0.009239  0.012299  0.015703
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2)      3 2    8  25  19 2  5 23 4  1   0  0.743397  0.464915
0.274903 1.0000
  0.082373  0.033261  0.069793 -0.004111  0.024408  0.001171
0.9331  0.0000  0.0000  0.0000  0.1898  0.0846  0.0000  0.0000
0.0000  0.0000
0.0269  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0118
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(31N)    3 2    9  26  27 2  5 24 4  1   0  0.614904  0.172598
0.339722 1.0000
  0.017286  0.032168  0.047022  0.008446  0.003377 -0.000365
0.8268  0.0000  0.0000  0.0000  0.2050  0.1073  0.0000  0.0000
0.0000  0.0000
0.0459  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0219
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(32N)    3 2    9  27  26 2  5 24 4  1   0  0.811741  0.115628
0.324977 1.0000
  0.012223  0.028980  0.045591  0.002700  0.002203  0.002989
0.8268  0.0000  0.0000  0.0000  0.2050  0.1073  0.0000  0.0000
0.0000  0.0000
0.0459  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0219
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3A)     3 2   12  28  11 2  5 25 4  1   0  0.353389  0.735585
0.362843 1.0000
  0.067539  0.032369  0.025104  0.007805 -0.012409 -0.006752
0.9930  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3B)     3 2   12  29  11 2  5 25 4  1   0  0.557719  0.768252
0.391466 1.0000
  0.054036  0.035666  0.035366 -0.001406  0.016721  0.001612
0.9930  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4A)     3 2   13  30   7 2  5 26 4  1   0  0.260160  0.898736
0.448234 1.0000
  0.038685  0.028890  0.031105  0.000830 -0.008144 -0.003325
0.9864  0.0000  0.0000  0.0000  0.1346  0.0628  0.0000  0.0000
0.0000  0.0000
0.0189  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0043
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(5)      3 2   14  31  20 2  5 27 4  1   0  0.616937  0.950255
0.464337 1.0000
  0.034215  0.037566  0.035916  0.005634  0.007325  0.002904
1.0248  0.0000  0.0000  0.0000  0.1501  0.0739  0.0000  0.0000
0.0000  0.0000
0.0224  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0010
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8A)     3 2   17  32   1 2  5 28 4  1   0  0.331609  0.525233
0.320080 1.0000
  0.054171  0.047632  0.045559  0.029697 -0.012737 -0.012527
0.9323  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8B)     3 2   17  33   1 2  5 28 4  1   0  0.531430  0.580502
0.312364 1.0000
  0.075378  0.033111  0.036246  0.008447  0.011079  0.001312
0.9323  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9A)     3 2   18  34   8 2  5 29 4  1   0  0.475728  0.315912
0.344072 1.0000
  0.042962  0.031541  0.210223  0.010020  0.037164  0.013553
1.0264  0.0000  0.0000  0.0000  0.1508  0.0758  0.0000  0.0000
0.0000  0.0000
0.0308  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0119
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9B)     3 2   18  35   8 2  5 29 4  1   0  0.453238  0.374323
0.237277 1.0000
  0.103647  0.127771  0.131611  0.085424 -0.076313 -0.106472
1.0264  0.0000  0.0000  0.0000  0.1508  0.0758  0.0000  0.0000
0.0000  0.0000
0.0308  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0119
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10)     3 2   19  36   9 2  5 30 4  1   0  0.906434  0.300670
0.277146 1.0000
  0.026696  0.057075  0.062988 -0.000526  0.013809 -0.001903
0.8455  0.0000  0.0000  0.0000  0.1625  0.0745  0.0000  0.0000
0.0000  0.0000
0.0222  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0013
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(11)     3 2   20  37   5 2  5 31 4  1   0  0.324735  1.100948
0.523047 1.0000
  0.025903  0.035175  0.025110 -0.000356  0.003855  0.002495
1.0090  0.0000  0.0000  0.0000  0.1399  0.0689  0.0000  0.0000
0.0000  0.0000
0.0201  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0006
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12A)    3 2   21  38  20 2  5 32 4  1   0  0.680512  1.169704
0.508419 1.0000
  0.032358  0.058834  0.043128 -0.016762 -0.007440  0.005384
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12B)    3 2   21  39  20 2  5 32 4  1   0  0.576434  1.142577
0.607821 1.0000
  0.054395  0.049774  0.023872 -0.009794 -0.014768  0.001526
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12C)    3 2   21  40  20 2  5 32 4  1   0  0.517875  1.265324
0.540347 1.0000
  0.064697  0.026552  0.053023 -0.006035 -0.017438 -0.003587
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  0.999282  0.926391  0.926391  0.926391  0.926391  0.926391
  2  1.003017  1.109004  1.109004  1.109004  1.109004  1.109004
  2  0.989501  1.078251  1.078251  1.078251  1.078251  1.078251
  2  1.001632  1.113461  1.113461  1.113461  1.113461  1.113461
  2  1.023969  0.927043  0.927043  0.927043  0.927043  0.927043
  3  0.998012  1.047519  1.047519  1.047519  1.047519  1.047519
  3  1.010638  1.018729  1.018729  1.018729  1.018729  1.018729
  3  1.016635  0.987560  0.987560  0.987560  0.987560  0.987560
  4  1.008547  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.001039  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.012370  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.004739  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.010663  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020050  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000202  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000930  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.009768  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020885  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.008269  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.018393  1.000000  1.000000  1.000000  1.000000  1.000000
  5  1.119673  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.043006  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.137822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.160632  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.127115  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.133107  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.112970  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.148822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113134  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.176949  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113812  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.114404  1.200000  1.200000  1.200000  1.200000  1.200000
0.0000E+00 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
0.0000E+00
 0.0000E+00
 0.646347E+00

;

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.056
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.037
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_abs_structure_details 
;
Flack x determined using 956 quotients 
[(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta 
Cryst. B69 (2013) 249-259). 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.783
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.048
_refine_ls_weighting_details     
;
calc w2 = 1/[s²(Fo²)] 
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
'Aspherical scattering factors were used in refinement'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                2546
_reflns_number_total             3093
_reflns_threshold_expression     'I > 2σ(I)'
_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 -X,1/2+Y,1/2-Z
4 1/2+X,1/2-Y,-Z

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_symmetry_multiplicity
S(1) S 0.47528(7) 0.50426(5) 0.45506(4) 0.031 Uani 1 4
O(1) O 0.5800(2) 0.90470(14) 0.65051(11) 0.046 Uani 1 4
O(2) O 0.3509(2) 0.67716(14) 0.71356(11) 0.043 Uani 1 4
O(3) O 0.4258(2) 0.51369(14) 0.63935(9) 0.042 Uani 1 4
O(4) O 0.43742(19) 1.12924(13) 0.40517(11) 0.044 Uani 1 4
O(1W) O 0.69006(18) 0.40253(13) 0.70761(10) 0.042 Uani 1 4
N(1) N 0.3760(2) 0.82024(15) 0.56193(11) 0.026 Uani 1 4
N(2) N 0.6883(2) 0.38654(17) 0.28889(13) 0.036 Uani 1 4
N(3) N 0.7322(3) 0.18519(19) 0.32202(13) 0.041 Uani 1 4
C(1) C 0.3991(3) 0.69221(19) 0.56354(14) 0.025 Uani 1 4
C(2) C 0.4325(3) 0.65185(18) 0.48249(14) 0.024 Uani 1 4
C(3) C 0.4356(3) 0.75405(18) 0.41688(13) 0.03 Uani 1 4
C(4) C 0.3772(3) 0.86254(18) 0.47031(14) 0.026 Uani 1 4
C(5) C 0.5004(3) 0.96214(17) 0.49727(14) 0.028 Uani 1 4
C(6) C 0.4992(3) 0.89882(19) 0.58548(15) 0.029 Uani 1 4
C(7) C 0.3909(3) 0.6240(2) 0.64618(15) 0.029 Uani 1 4
C(8) C 0.4569(3) 0.5081(2) 0.33838(13) 0.037 Uani 1 4
C(9) C 0.5125(3) 0.3890(2) 0.30026(15) 0.038 Uani 1 4
C(10) C 0.7804(3) 0.2913(2) 0.29536(15) 0.035 Uani 1 4
C(11) C 0.4450(3) 1.09260(18) 0.49329(14) 0.031 Uani 1 4
C(12) C 0.5632(3) 1.17308(19) 0.54088(17) 0.045 Uani 1 4
H(4O) H 0.3357 1.1048 0.3806 0.02 Uani 1 4
H(1W) H 0.5846 0.4313 0.6912 0.033 Uani 1 4
H(2W) H 0.6757 0.3367 0.7474 0.034 Uani 1 4
H(2) H 0.7434 0.4649 0.2749 0.062 Uani 1 4
H(31N) H 0.6149 0.1726 0.3397 0.032 Uani 1 4
H(32N) H 0.8117 0.1156 0.3250 0.029 Uani 1 4
H(3A) H 0.3534 0.7356 0.3628 0.042 Uani 1 4
H(3B) H 0.5577 0.7682 0.3915 0.042 Uani 1 4
H(4A) H 0.2602 0.8987 0.4482 0.033 Uani 1 4
H(5) H 0.6169 0.9503 0.4643 0.036 Uani 1 4
H(8A) H 0.3316 0.5252 0.3201 0.049 Uani 1 4
H(8B) H 0.5314 0.5805 0.3124 0.048 Uani 1 4
H(9A) H 0.4757 0.3159 0.3441 0.095 Uani 1 4
H(9B) H 0.4532 0.3743 0.2373 0.121 Uani 1 4
H(10) H 0.9064 0.3007 0.2772 0.049 Uani 1 4
H(11) H 0.3247 1.1010 0.5231 0.029 Uani 1 4
H(12A) H 0.6805 1.1697 0.5084 0.045 Uani 1 4
H(12B) H 0.5764 1.1426 0.6078 0.043 Uani 1 4
H(12C) H 0.5179 1.2653 0.5403 0.048 Uani 1 4


loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) DUM1 Z S(1) C(2) Y
O(1) C(6) Z O(1) N(1) Y
O(2) C(7) X O(2) O(3) Y
O(3) C(7) X O(3) O(2) Y
O(4) C(11) X O(4) H(4O) Y
O(1W) DUM2 Z O(1W) H(2W) Y
N(1) DUM3 Z N(1) C(6) Y
N(2) C(10) X N(2) C(9) Y
N(3) C(10) Z N(3) H(31N) Y
C(1) C(2) X C(1) N(1) Y
C(2) S(1) X C(2) C(1) Y
C(3) DUM4 Z C(3) C(2) Y
C(4) N(1) X C(4) H(4A) Y
C(5) H(5) Z C(5) C(11) X
C(6) O(1) X C(6) N(1) Y
C(7) O(2) X C(7) O(3) Y
C(8) S(1) X C(8) C(9) Y
C(9) N(2) X C(9) C(8) Y
C(10) N(3) X C(10) N(2) Y
C(11) O(4) X C(11) C(12) Y
C(12) C(11) Z C(12) H(12B) X
H(4O) O(4) Z H(4O) C(11) Y
H(1W) O(1W) Z H(1W) H(2W) Y
H(2W) O(1W) Z H(2W) H(1W) Y
H(2) N(2) Z H(2) C(10) Y
H(31N) N(3) Z H(31N) H(32N) Y
H(32N) N(3) Z H(32N) H(31N) Y
H(3A) C(3) Z H(3A) C(2) Y
H(3B) C(3) Z H(3B) C(2) Y
H(4A) C(4) Z H(4A) N(1) Y
H(5) C(5) Z H(5) C(11) Y
H(8A) C(8) Z H(8A) S(1) Y
H(8B) C(8) Z H(8B) S(1) Y
H(9A) C(9) Z H(9A) N(2) Y
H(9B) C(9) Z H(9B) N(2) Y
H(10) C(10) Z H(10) N(3) Y
H(11) C(11) Z H(11) O(4) Y
H(12A) C(12) Z H(12A) C(11) Y
H(12B) C(12) Z H(12B) C(11) Y
H(12C) C(12) Z H(12C) C(11) Y

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(2) 1.730(2) 1_555 1_555 yes
S(1) C(8) 1.805(2) 1_555 1_555 yes
O(1) C(6) 1.206(2) 1_555 1_555 yes
O(2) C(7) 1.239(3) 1_555 1_555 yes
O(3) C(7) 1.264(3) 1_555 1_555 yes
O(4) C(11) 1.419(2) 1_555 1_555 yes
O(4) H(4O) 0.9607 1_555 1_555 yes
O(1W) H(1W) 0.9618 1_555 1_555 yes
O(1W) H(2W) 0.9618 1_555 1_555 yes
N(1) C(1) 1.436(2) 1_555 1_555 yes
N(1) C(6) 1.389(3) 1_555 1_555 yes
N(2) C(10) 1.307(3) 1_555 1_555 yes
N(2) H(2) 1.0059 1_555 1_555 yes
N(3) C(10) 1.311(3) 1_555 1_555 yes
C(1) C(2) 1.355(3) 1_555 1_555 yes
C(1) C(7) 1.484(3) 1_555 1_555 yes
C(2) C(3) 1.521(3) 1_555 1_555 yes
C(3) C(4) 1.538(3) 1_555 1_555 yes
C(5) C(6) 1.531(3) 1_555 1_555 yes
C(5) C(11) 1.522(3) 1_555 1_555 yes
C(8) C(9) 1.519(3) 1_555 1_555 yes
C(8) H(8A) 1.0893 1_555 1_555 yes
C(8) H(8B) 1.0893 1_555 1_555 yes
C(10) H(10) 1.0829 1_555 1_555 yes
C(11) C(12) 1.513(3) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(2) S(1) C(8) 101.74(11) 1_555 1_555 1_555 yes
C(1) N(1) C(6) 121.39(18) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 109.83(18) 1_555 1_555 1_555 yes
N(1) C(1) C(7) 121.0(2) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 129.1(2) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 125.48(17) 1_555 1_555 1_555 yes
S(1) C(2) C(3) 122.84(16) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 111.64(18) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 102.97(16) 1_555 1_555 1_555 yes
C(6) C(5) C(11) 118.16(18) 1_555 1_555 1_555 yes
O(1) C(6) N(1) 131.0(2) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 135.2(2) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 93.54(18) 1_555 1_555 1_555 yes
O(2) C(7) O(3) 126.4(2) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 119.2(2) 1_555 1_555 1_555 yes
O(3) C(7) C(1) 114.4(2) 1_555 1_555 1_555 yes
S(1) C(8) C(9) 109.81(16) 1_555 1_555 1_555 yes
N(2) C(10) N(3) 125.1(2) 1_555 1_555 1_555 yes
O(4) C(11) C(5) 108.99(18) 1_555 1_555 1_555 yes
O(4) C(11) C(12) 108.82(19) 1_555 1_555 1_555 yes
C(5) C(11) C(12) 110.5(2) 1_555 1_555 1_555 yes



_chemical_name_systematic        'Imipenem monohydrate'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_100K
_database_code_depnum_ccdc_archive 'CCDC 2014116'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Novartis Pharma, Basel, Switzerland
Germany
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'Invariom modelling (Acta Cryst. A61, 314--320)'
O O 0.0110 0.0060 'Invariom modelling (Acta Cryst. A61, 314--320)'
N N 0.0060 0.0030 'Invariom modelling (Acta Cryst. A61, 314--320)'
C C 0.0030 0.0020 'Invariom modelling (Acta Cryst. A61, 314--320)'
H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)'

_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '17-Mar-03 T12:06:32-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.210(4)
_cell_length_b                   11.1142(17)
_cell_length_c                   15.372(4)
_cell_measurement_reflns_used    6769
_cell_measurement_temperature    100K(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.0
_cell_volume                     1402.6(8)
_chemical_formula_sum            'C12 H19 N3 O5 S'
_chemical_formula_weight         317.36
_chemical_absolute_configuration ad
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  
;
Dittrich et al, (2013)
Volkov et al, (2006)
;

_diffrn_ambient_temperature      100K(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6358
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4482
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        22.425
_diffrn_reflns_theta_max         28.421
_diffrn_reflns_theta_min         2.023
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS version 2015/1 (G. M. Sheldrick, 2015)
;
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7144
_exptl_crystal_F_000             672
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.0045
_exptl_crystal_size_min          0.0011
_iucr_instruction_details        
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 6.03 (Jul 23 2008)$             13-Dec-12!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE MERG    
CELL      8.2101   11.1142   15.3716    90.000    90.000    90.000
WAVE     0.63580
CELLSD    0.0041    0.0017    0.0041     0.000     0.000     0.000
LATT  A P
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
BANK VM 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDLSM
SELECT  *model 4 2 1 0 based_on F^2 test 
SELECT  cycle 10 dampk 1. cmin 0.6 cmax 1. eigcut 1.d-09 convcrit 0.0
SAVE  deriv lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F
5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
S    CHFW CHFW CSZD    2   2  -2   0   6  -4   0   0   0   0
0   0   0   0   0   0   0   0  0.1250  0.1230  0.285
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0110  0.0060  0.580
N    CHFW CHFW CSZD    2  -2   0   0  -3   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0060  0.0030  0.936
C    CHFW CHFW CSZD    2  -2   0   0  -2   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0030  0.0020  0.665
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
S(1)     DUM1      Z  S(1)     C(2)     Y   R   2  1   1   4  _mm2
O(1)     C(6)      Z  O(1)     N(1)     Y   R   2  2   2   4  _mm2
O(2)     C(7)      X  O(2)     O(3)     Y   R   2  2   3   4  _mz
O(3)     C(7)      X  O(3)     O(2)     Y   R   2  2   3   4  _mz
O(4)     C(11)     X  O(4)     H(4O)    Y   R   2  2   4   4  _mz
O(1W)    DUM2      Z  O(1W)    H(1W)    Y   R   2  2   5   4  _mm2
N(1)     DUM3      Z  N(1)     C(6)     Y   R   2  3   6   4  _3
N(2A)    C(10A)    X  N(2A)    C(10B)   Y   R   2  3   7   4  _mz
N(3A)    C(10A)    Z  N(3A)    H(3NA)   Y   R   2  3   8   4  _mm2
N(2B)    C(10A)    X  N(2B)    C(10B)   Y   R   2  3   9   4  _mz
N(3B)    C(10B)    Z  N(3B)    H(10A)   Y   R   2  3  10   4  _mm2
C(1)     C(7)      X  C(1)     N(1)     Y   R   2  4  11   4  _mz
C(2)     S(1)      X  C(2)     C(3)     Y   R   2  4  12   4  _mz
C(3)     DUM4      Z  C(3)     C(2)     Y   R   2  4  13   4  _mm2
C(4)     N(1)      X  C(4)     H(4)     Y   R   2  4  14   4  _mz
C(5)     H(5)      Z  C(5)     C(11)    X   R   2  4  15   4  _3my
C(6)     O(1)      X  C(6)     N(1)     Y   R   2  4  16   4  _mz
C(8)     S(1)      X  C(8)     C(9A)    Y   R   2  4  17   4  _mz
C(7)     O(2)      X  C(7)     O(3)     Y   R   2  4  18   4  _mz
C(12)    C(11)     Z  C(12)    H(12A)   X   R   2  4  19   4  _3my
C(11)    O(4)      X  C(11)    C(12)    Y   R   2  4  20   4  _mz
C(9A)    N(2B)     X  C(9A)    C(8)     Y   R   2  4  21   4  _mz
C(10A)   N(3A)     X  C(10A)   N(2B)    Y   R   2  4  22   4  _mz
C(9B)    N(2B)     X  C(9B)    C(8)     Y   R   2  4  21   4  _mz
C(10B)   N(3B)     X  C(10B)   N(2B)    Y   R   2  4  22   4  _mz
H(3B)    DUM0      Z  H(3B)    S(1)     Y   R   1  5  23   4  _6
H(3A)    C(3)      Z  H(3A)    C(2)     Y   R   1  5  23   4  _6
H(4O)    O(4)      Z  H(4O)    C(11)    Y   R   1  5  24   4  _6
H(4)     C(4)      Z  H(4)     N(1)     Y   R   1  5  25   4  _6
H(5)     C(5)      Z  H(5)     C(11)    Y   R   1  5  26   4  _6
H(8A)    C(8)      Z  H(8A)    H(8B)    Y   R   1  5  27   4  _6
H(8B)    C(8)      Z  H(8B)    H(8A)    Y   R   1  5  27   4  _6
H(12A)   C(12)     Z  H(12A)   C(11)    Y   R   1  5  28   4  _6
H(12B)   C(12)     Z  H(12B)   C(11)    Y   R   1  5  28   4  _6
H(12C)   C(12)     Z  H(12C)   C(11)    Y   R   1  5  28   4  _6
H(11)    C(11)     Z  H(11)    O(4)     Y   R   1  5  29   4  _6
H(9A)    C(9A)     Z  H(9A)    H(9B)    Y   R   1  5  30   4  _6
H(9B)    C(9A)     Z  H(9B)    H(9A)    Y   R   1  5  30   4  _6
H(2N)    N(2A)     Z  H(2N)    C(10A)   Y   R   1  5  31   4  _6
H(10A)   C(10A)    Z  H(10A)   N(3B)    Y   R   1  5  32   4  _6
H(3NA)   N(3A)     Z  H(3NA)   C(10B)   Y   R   1  5  33   4  _6
H(3NB)   N(3A)     Z  H(3NB)   H(3NA)   Y   R   1  5  33   4  _6
H(9C)    C(9A)     Z  H(9C)    H(9A)    Y   R   1  5  30   4  _6
H(9D)    C(9A)     Z  H(9D)    H(9A)    Y   R   1  5  30   4  _6
H(2B)    N(2B)     Z  H(2B)    C(10B)   Y   R   1  5  31   4  _6
H(10B)   H(3NA)    Z  H(10B)   C(10B)   Y   R   1  5  32   4  _6
H(3NC)   H(10A)    Z  H(3NC)   N(3B)    Y   R   1  5  34   4  _6
H(3ND)   H(3NB)    Z  H(3ND)   N(3B)    Y   R   1  5  34   4  _6
H(1W)    O(1W)     Z  H(1W)    H(2W)    Y   R   1  5  35   4  _6
H(2W)    O(1W)     Z  H(2W)    H(1W)    Y   R   1  5  35   4  _6
DUM0      0.0000  0.0000  0.0000
DUM1       0.443644  0.575119  0.414401
DUM2       0.579801  0.373841  0.728161
DUM3       0.472452  0.802523  0.531638
DUM4       0.397279  0.761109  0.479784
END ATOM
GROUP2  S(1) O(1) O(2) O(3) O(4) N(1) N(2A) N(3A) N(2B) N(3B)
C(1) C(2) C(3) C(4) C(5) C(6) C(8) C(7) C(12) C(11) C(9A)
GROUP2  C(10A) C(9B) C(10B) H(3A) H(4O) H(4) H(5) H(8A) H(8B)
H(12A) H(12B) H(12C) H(11) H(9A) H(9B) H(2N) H(10A) H(3NA)
GROUP2  H(3NB) H(9C) H(9D) H(2B) H(10B) H(3NC) H(3ND)
KEEP CHARGE GROUP2
GROUP3  O(1W) H(1W) H(2W)
KEEP CHARGE GROUP3
GROUP4  H(3B)
KEEP CHARGE GROUP4
!------------------------------------------------------------------------------
!GROUP2   atom1 atom2 ...
KEEP     kappa  1  2  3  4  5
KEEP     charge group1
!KEEP     rigid group1
!RESET    bond C(1) H(1) 1.09 ...
! RESET BOND C(3) H(3B) 1.093740! it was 0.980224 A before.
! RESET BOND C(3) H(3A) 1.093740! it was 0.978042 A before.
! RESET BOND O(4) H(4O) 0.960720! it was 0.771794 A before.
! RESET BOND C(4) H(4) 1.101030! it was 0.962352 A before.
! RESET BOND C(5) H(5) 1.095960! it was 1.021611 A before.
! RESET BOND C(8) H(8A) 1.089328! it was 0.989994 A before.
! RESET BOND C(8) H(8B) 1.089328! it was 0.989998 A before.
! RESET BOND C(12) H(12A) 1.091370! it was 0.979995 A before.
! RESET BOND C(12) H(12B) 1.091370! it was 0.979999 A before.
! RESET BOND C(12) H(12C) 1.091370! it was 0.980006 A before.
! RESET BOND C(11) H(11) 1.098228! it was 0.948485 A before.
! RESET BOND C(9A) H(9A) 1.099320! it was 0.989997 A before.
! RESET BOND C(9A) H(9B) 1.099320! it was 0.989997 A before.
! RESET BOND N(2A) H(2N) 1.005943! it was 0.875767 A before.
! RESET BOND C(10A) H(10A) 1.082939! it was 0.975549 A before.
! RESET BOND N(3A) H(3NA) 1.015891! it was 0.880002 A before.
! RESET BOND N(3A) H(3NB) 1.015891! it was 0.880003 A before.
! RESET BOND C(9B) H(9C) 1.099320! it was 0.990000 A before.
! RESET BOND C(9B) H(9D) 1.099320! it was 0.990002 A before.
! RESET BOND N(2B) H(2B) 1.005943! it was 1.120479 A before.
! RESET BOND C(10B) H(10B) 1.082939! it was 1.005623 A before.
! RESET BOND N(3B) H(3NC) 1.017952! it was 0.879998 A before.
! RESET BOND N(3B) H(3ND) 1.017952! it was 1.164020 A before.
! RESET BOND O(1W) H(1W) 0.961770! it was 0.846814 A before.
! RESET BOND O(1W) H(2W) 0.961770! it was 0.909625 A before.
! RESET BOND O(1W) H(2W) 0.961770! it was 0.909625 A before.

WEIGHT   -2.0 .0 .0 .0 .0 0.3333
!SWAT g 0.00 U 0.00
SKIP      *obs -500. 1.d10  *sigobs 2. 1.d06 sinthl 0. 2.
PRINT    sinthl .0 2.  *obs -500. 15. delta 0. 10. *del% 80 100
extcn 80. 100. *abssc
!EXTCN    *iso aniso *type_1 type_2 type_3 distr_g *distr_l msc_0  msc_1
DMSDA    1.1  1.8
FOUR     fmod1 4 2 0 0  fmod2 -1 2 0 0
!CON      num1 par1/iat1 num2 par2/iat2 ... = num0
!These are riding hydrogen constraints.

CON 1.0 X/8  -1.0 X/10 = 0
CON 1.0 Y/8  -1.0 Y/10 = 0
CON 1.0 Z/8  -1.0 Z/10 = 0! Atom 1 is N(2A), atom 10 is N(2B)

CON 1.0 X/22  -1.0 X/24 = 0
CON 1.0 Y/22  -1.0 Y/24 = 0
CON 1.0 Z/22  -1.0 Z/24 = 0! Atom 1 is C(9A), atom 10 is C(9B)


CON 1.0 X/1  -1.0 X/26 = 0
CON 1.0 Y/1 -1.0 Y/26 = 0
CON 1.0 Z/1 -1.0 Z/26 = 0! Atom 1 is S(1), atom 26 is H(3B)
CON 1.0 X/14  -1.0 X/27 = 0
CON 1.0 Y/14 -1.0 Y/27 = 0
CON 1.0 Z/14 -1.0 Z/27 = 0! Atom 14 is C(3), atom 27 is H(3A)
CON 1.0 X/5  -1.0 X/28 = 0
CON 1.0 Y/5 -1.0 Y/28 = 0
CON 1.0 Z/5 -1.0 Z/28 = 0! Atom 5 is O(4), atom 28 is H(4O)
CON 1.0 X/15  -1.0 X/29 = 0
CON 1.0 Y/15 -1.0 Y/29 = 0
CON 1.0 Z/15 -1.0 Z/29 = 0! Atom 15 is C(4), atom 29 is H(4)
CON 1.0 X/16  -1.0 X/30 = 0
CON 1.0 Y/16 -1.0 Y/30 = 0
CON 1.0 Z/16 -1.0 Z/30 = 0! Atom 16 is C(5), atom 30 is H(5)
CON 1.0 X/18  -1.0 X/31 = 0
CON 1.0 Y/18 -1.0 Y/31 = 0
CON 1.0 Z/18 -1.0 Z/31 = 0! Atom 18 is C(8), atom 31 is H(8A)
CON 1.0 X/18  -1.0 X/32 = 0
CON 1.0 Y/18 -1.0 Y/32 = 0
CON 1.0 Z/18 -1.0 Z/32 = 0! Atom 18 is C(8), atom 32 is H(8B)
CON 1.0 X/20  -1.0 X/33 = 0
CON 1.0 Y/20 -1.0 Y/33 = 0
CON 1.0 Z/20 -1.0 Z/33 = 0! Atom 20 is C(12), atom 33 is H(12A)
CON 1.0 X/20  -1.0 X/34 = 0
CON 1.0 Y/20 -1.0 Y/34 = 0
CON 1.0 Z/20 -1.0 Z/34 = 0! Atom 20 is C(12), atom 34 is H(12B)
CON 1.0 X/20  -1.0 X/35 = 0
CON 1.0 Y/20 -1.0 Y/35 = 0
CON 1.0 Z/20 -1.0 Z/35 = 0! Atom 20 is C(12), atom 35 is H(12C)
CON 1.0 X/21  -1.0 X/36 = 0
CON 1.0 Y/21 -1.0 Y/36 = 0
CON 1.0 Z/21 -1.0 Z/36 = 0! Atom 21 is C(11), atom 36 is H(11)
CON 1.0 X/22  -1.0 X/37 = 0
CON 1.0 Y/22 -1.0 Y/37 = 0
CON 1.0 Z/22 -1.0 Z/37 = 0! Atom 22 is C(9A), atom 37 is H(9A)
CON 1.0 X/22  -1.0 X/38 = 0
CON 1.0 Y/22 -1.0 Y/38 = 0
CON 1.0 Z/22 -1.0 Z/38 = 0! Atom 22 is C(9A), atom 38 is H(9B)
!CON 1.0 X/8  -1.0 X/39 = 0
!CON 1.0 Y/8 -1.0 Y/39 = 0
!CON 1.0 Z/8 -1.0 Z/39 = 0! Atom 8 is N(2A), atom 39 is H(2N)
!CON 1.0 X/23  -1.0 X/40 = 0
!CON 1.0 Y/23 -1.0 Y/40 = 0
!CON 1.0 Z/23 -1.0 Z/40 = 0! Atom 23 is C(10A), atom 40 is H(10A)
CON 1.0 X/9  -1.0 X/41 = 0
CON 1.0 Y/9 -1.0 Y/41 = 0
CON 1.0 Z/9 -1.0 Z/41 = 0! Atom 9 is N(3A), atom 41 is H(3NA)
CON 1.0 X/9  -1.0 X/42 = 0
CON 1.0 Y/9 -1.0 Y/42 = 0
CON 1.0 Z/9 -1.0 Z/42 = 0! Atom 9 is N(3A), atom 42 is H(3NB)
!CON 1.0 X/22  -1.0 X/43 = 0
!CON 1.0 Y/22 -1.0 Y/43 = 0
!CON 1.0 Z/22 -1.0 Z/43 = 0! Atom 22 is C(9A), atom 43 is H(9C)
!CON 1.0 X/22  -1.0 X/44 = 0
!CON 1.0 Y/22 -1.0 Y/44 = 0
!CON 1.0 Z/22 -1.0 Z/44 = 0! Atom 22 is C(9A), atom 44 is H(9D)
!CON 1.0 X/39  -1.0 X/45 = 0
!CON 1.0 Y/39 -1.0 Y/45 = 0
!CON 1.0 Z/39 -1.0 Z/45 = 0! Atom 39 is H(2N), atom 45 is H(2B)
!CON 1.0 X/9  -1.0 X/46 = 0
!CON 1.0 Y/9 -1.0 Y/46 = 0
!CON 1.0 Z/9 -1.0 Z/46 = 0! Atom 9 is N(3A), atom 46 is H(10B)
!CON 1.0 X/23  -1.0 X/47 = 0
!CON 1.0 Y/23 -1.0 Y/47 = 0
!CON 1.0 Z/23 -1.0 Z/47 = 0! Atom 23 is C(10A), atom 47 is H(3NC)
!CON 1.0 X/9  -1.0 X/48 = 0
!CON 1.0 Y/9 -1.0 Y/48 = 0
!CON 1.0 Z/9 -1.0 Z/48 = 0! Atom 9 is N(3A), atom 48 is H(3ND)
CON 1.0 X/6  -1.0 X/49 = 0
CON 1.0 Y/6 -1.0 Y/49 = 0
CON 1.0 Z/6 -1.0 Z/49 = 0! Atom 6 is O(1W), atom 49 is H(1W)
CON 1.0 X/6  -1.0 X/50 = 0
CON 1.0 Y/6 -1.0 Y/50 = 0
CON 1.0 Z/6 -1.0 Z/50 = 0! Atom 6 is O(1W), atom 50 is H(2W)


!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
S(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1W)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(2A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
N(3A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
N(2B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
N(3B)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(5)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(6)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(8)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(7)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(12)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(11)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10A)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10B)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3B)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3A)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4O)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4)    111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(5)    111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8A)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8B)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12A)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12B)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12C)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(11)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9A)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9B)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2N)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10A)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3NA)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3NB)  111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9C)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9D)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2B)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10B)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3NC)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3ND)  000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1W)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2W)   111 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
EXTCN   0000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDFFT
SELECT   *fobs *fmod1 fmod2  snlmin 0. snlmax 2.  sig 3. phase 0.
SELECT   gridsize 0.2 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDFOUR
SELECT   *fobs *fmod1 fmod2 print snlmin 0. snlmax 2.
GRID     *3-points perp cryst
ATOM     label ato(1) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(2) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(3) symm 1 trans 0 0 0 *mark on plot
LIMITS   xmin -2.0 xmax 2.0 nx 50
LIMITS   ymin -2.0 ymax 2.0 ny 50
LIMITS   zmin  0.0 zmax 0.0 nz  1
END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPROP
!
!-----General section-----
!
SIZE     napl 8
MODEL    iam *multipole
! *au will print results in a.u. but input is always given in Ang
SELECT   numdx  esd  au  verbose 1
PROPERTY *rho gradrho d2rho nucpot core valence defden esp ef efg
!
! Define the cluster of atoms to be included:
!CRYSTAL alim [amin] [amax] blim [bmin] [bmax] clim [cmin] [cmax]
!APPLY    symm 1 translations 0 0 0 ato(1) ato(2) ...
!GROUP    ato(1) ato(2) ... (atom label)
!OMIT     1 2 ... 4 -8 (number in atom list)
!
! Parameters for topological analysis:
SELECT   cpcut 1.0d-6 lmax 4  nstep 20  rcut 4.0 
SELECT   scale 0.05  dx 0.001  ds 0.005 
SELECT   rEcrit 0.00001  rNcrit 0.00001
!
! Parameters for the integration routine:
ODESOLVE *rk bs eps 1.D-06 stepi 0.01
QUADINT  iqt 2  Nrad 50  Nang 194  Becke  *Stock
!
! Method for calculation of ESP/EF/EFG
EPFG  EP aMM mMM *EPMM  rCrit1 6.0 rCrit2 15.
! Origin of the coordinate system for molecular moments
ORIGIN  *mass charge geom ucell
!
! Export atomic moments to Orient/MIN16
!EXPORT  *orient *min16 lmax [4] nmol [k] natmol [i=1..k]
!
!------End of General section-----
!
! Atomic/Molecular moments from pseudoatoms :
MULTMOM
!
! Calculate d-orbital populations for transition metals
!D-POP use *Pv *P00
!
! Atomic/Molecular from STOCKHOLDER partitioning:
!STOCKMOM atoms all *unique select ato(1) ato(2) ...
!
! Evaluation of intermolecular interaction energy and lattice energy:
!
!ATATPOT  *EXREP spack  wilcox lj *saptP  saptA
!ATATPOT  *DISPR spack  wilcox lj *saptP  saptA
!ATATPOT   INDUC                   saptP  saptA
!HBONDS   atoH(1) ato(1) rHBOND(1) atoH(2) ato(2) rHBOND(2) ...
!HPOLAR   atoH(1) atoH(2) ....
!
!INTEREN  frag 1  nat1 -nat2 *neutral
!INTEREN  frag 2  nat3 -nat4 *neutral
!INTEREN  EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!LATEN    frag1 1 -10  *neutral
!LATEN    radii  0. 100. 
!LATEN    EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
NUCPROP (*)all (*)selected [n1] [n2] [-n3] ...
!
! Atomic charges fitting electrostatic potential:
!QFIT     grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN ato(1) ato(2) ...
!
! Function plots:
!POINT    x y z
!LINE     ato(1) ato(2)  npts 50
!LINE     points x1 y1 z1 x2 y2 z2 npts 50
!VECPLOT  *labels *zcut 1.2 omitrad 0.2 *vcut 0.8  vscale 1. xytol 0.4
!MAP      atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP      bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CUBE     centre x y z   npts 30  stepsize 0.1
!CUBE     ato(1) ato(2)  npts 20  stepsize 0.1
!CUBE     hirshf xd_iam_mol.grd xd_iam_xtal.grd
!
! Gradient field plots (only for rho and esp functions):
!TRAJPLT  origin atom ato(1)
!TRAJPLT  xaxis  atom ato(2) Xdim1 -3.0 Xdim2 3.0
!TRAJPLT  yaxis  point x y z Ydim1 -3.0 Ydim2 3.0
!TRAJPLT  mark *atoms *labels *bonds *cps *basins *hbonds
!TRAJPLT  params Circle 0.1 ATrad 0.05 CPrad 0.08 CPgrid 0.3 CPlim 1.0d-4
!TRAJPLT  *plot *plane npath 36 *zcut 0.3 *xytol 0.5 *all select ato(1)
!
! Local Source Function (only for rho and esp functions):
!SOURCE   refpoint x y z
!SOURCE   point x y z 
!SOURCE   line  ato(1) ato(2)  npts 50
!SOURCE   map atoms ato(1) ato(2) ato(3) npts 100 stepsize 0.1
!SOURCE   cube ato(1) ato(2) ato(3) npts 20 stepsize 0.1
!
! Topological analysis:
!CPSEARCH bond ato(1) ato(2)
!CPSEARCH bond rmin  1.2 rmax  1.6
!CPSEARCH ring ato(1) ato(2) ...
!CPSEARCH shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH bubble ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH point x y z
!CPSEARCH line vec1 x1 y1 z1  vec2 x2 y2 z2  npts 15
!CPSEARCH start file.cps
!BPATH    ato(1) ato(2) algrithm 2
!MOLGR    *auto level 1 rmin 0.8 rmax 3.5  algrithm 2  profile
!
! Atomic basin integration:
!TOPINT step 0.01 accur 0.001 rmax 8.0 nmax 20
!TOPINT spheres ato(1) r1 ato(2) r2 .....
!TOPINT atoms all *unique select ato(1) ato(2) ...
!
! DFT Energy calculation:
!DFTENERG *run  rCrit 1.D-04
!
END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDGEOM
SELECT   rmin 0.8 rmax 1.8  tor *ato *bon *ang loc non *export
END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDVIB
SELECT   temp 100. scale 1. *nlinear linear
MODES    *all frqmin 0. frqmax 1500.
!MODES    include 1 2 3 ...
!MODES    exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE TOPXD
SIZE napl 2000
COMT just a comment for this run
DEBG symeqv deriv check
TRSH eigenvec 1.0d-10 nr 1.D-08
CGEN alim -0.5 1.5 blim -0.5 1.5  clim -0.5 1.5
MPAR  rcut 4.0d0  dstep 5.d-3  au iam esp
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0
Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi
32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav
rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPDF
SELECT   atom atom(1) scale 1.0 orth
CUMORD   second  third  fourth
GRID     3-points *cryst
!ATOM     label atom(2) symm 1 trans 0 0 0
!ATOM     xyz  0. 0. 0.
LIMITS   xmin -0.8  xmax 0.8  nx 51
LIMITS   ymin -0.8  ymax 0.8  ny 51
LIMITS   zmin -0.8  zmax 0.8  nz 51
END  XDPDF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDHKL
SELECT   *merge  zero  remove  crypher
SELECT   export  stlmin 0.0 stlmax 1.1 nbatch -1
INPUT    xd.hkl
END  XDHKL
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDSFR
SELECT  *resol  hklim  hklist  print 100  Uiso 0.0
SELECT  title <title string>
UCELL   30.0 30.0 30.0 90.0 90.0 90.0
WFNFL   file <wfn filename>
INT3D   iqt  1  Nr 70  Nang 590
RESOL   stlmin  0  stlmax 1.1
HKLIM   hmin -10  hmax 10  kmin -10  kmax 10  lmin -10  lmax 10
HKLIST  file <hkl listfile>  maxref -1
EXPORT  *xd  *shelx  crystal  nbatch -1
END  XDSFR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 6.03 (Jul 23 2008)$          13-Dec-12!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   MERG     MODEL   4  2  1  0
LIMITS nat    50 ntx  31 lmx  4 nzz  35 nto  0 nsc  20 ntb   5 nov    241
USAGE     50   2  4  35   0   1   0  57   5   4   241   1  10  5
0.023204  0.040570  0.023204  0.040570  0.028313  0.056383
2.345141 0.234E+05
 -2.000000  0.000000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.4436440000   0.5751190000   0.4144010000
   0.5798010000   0.3738410000   0.7281610000
   0.4724520000   0.8025230000   0.5316380000
   0.3972790000   0.7611090000   0.4797840000
S(1)      3 2   52   1  13 2  1  1 4  1   0  0.468573  0.506566
0.454394 1.0000
  0.013486  0.009286  0.012812  0.000176 -0.000227 -0.000121
6.1380  0.0000  0.0000  0.0000 -0.0900 -0.0335  0.0000  0.0000
0.1893  0.0000
-0.0686  0.0000  0.0000 -0.1770  0.0000  0.0000  0.0000 -0.0369
0.0000  0.0000
 -0.0524  0.0000  0.0000  0.0000  0.0124  0.0000
O(1)      3 2   17   2   7 2  2  2 4  1   0  0.578942  0.906234
0.651365 1.0000
  0.020898  0.022342  0.014836 -0.008635 -0.005642  0.002615
6.1166  0.0000  0.0000  0.0000 -0.0675  0.0293  0.0000  0.0000
-0.1531  0.0000
0.0283  0.0000  0.0000  0.0172  0.0000  0.0000  0.0000 -0.0118
0.0000  0.0000
  0.0113  0.0000  0.0000  0.0000 -0.0026  0.0000
O(2)      1 2   19   3   4 2  2  3 4  1   0  0.354569  0.679972
0.715982 1.0000
  0.025692  0.017121  0.010889  0.000536  0.002561  0.001779
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(3)      1 2   19   4   3 2  2  3 4  1   0  0.421031  0.514827
0.639112 1.0000
  0.024766  0.010013  0.014486  0.000488 -0.001506  0.003113
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(4)      1 2   21   5  28 2  2  4 4  1   0  0.431314  1.135309
0.406281 1.0000
  0.014687  0.017456  0.022118 -0.003520 -0.002096  0.008755
6.0788  0.0000 -0.0536 -0.0866  0.0000  0.1041  0.0000  0.0000
-0.0280  0.0420
0.0000 -0.0147 -0.0263  0.0000  0.0000  0.0650 -0.0215  0.0106
0.0000  0.0000
  0.0042  0.0027  0.0000  0.0000  0.0149  0.0153
O(1W)     3 2   53   6  49 2  2  5 4  1   0  0.686398  0.405560
0.707635 1.0000
  0.015561  0.017314  0.020252 -0.001942  0.001351 -0.000786
5.6712  0.0000  0.0000  0.0000 -0.1631 -0.0141  0.0000  0.0000
0.1315  0.0000
-0.0386  0.0000  0.0000 -0.0611  0.0000  0.0000  0.0000 -0.0182
0.0000  0.0000
 -0.0269  0.0000  0.0000  0.0000  0.0045  0.0000
N(1)      3 2   54   7  17 2  3  6 4  1   0  0.370169  0.823267
0.563160 1.0000
  0.010799  0.010374  0.010695  0.000010  0.000552  0.000674
5.1519  0.0000  0.0000  0.0000 -0.0943  0.1166  0.0000  0.0000
0.0000  0.0000
-0.0742  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1282 -0.0124
0.0000  0.0000
  0.0000  0.0000  0.0000 -0.0427  0.0000  0.0000
N(2A)     1 2   23   8  25 2  3  7 4  1   0  0.686783  0.387387
0.288828 0.8879
  0.020600  0.015870  0.017800  0.001180  0.001140 -0.001250
4.3704  0.0000  0.0125  0.0070  0.0000  0.0070  0.0000  0.0000
0.0073 -0.0005
0.0000  0.0239 -0.0034  0.0000  0.0000  0.1393  0.0238  0.0091
0.0000  0.0000
  0.0085 -0.0036  0.0000  0.0000  0.0075  0.0003
N(3A)     3 2   23   9  41 2  3  8 4  1   0  0.729536  0.185349
0.323332 0.8879
  0.015710  0.012940  0.021540  0.002580  0.001790  0.000250
4.2294  0.0000  0.0000  0.0000  0.0205 -0.0049  0.0000  0.0000
0.0170  0.0000
0.1081  0.0000  0.0000  0.1064  0.0000  0.0000  0.0000 -0.0110
0.0000  0.0000
 -0.0084  0.0000  0.0000  0.0000  0.0124  0.0000
N(2B)     1 2   23  10  25 2  3  9 4  1   0  0.681729  0.384728
0.292872 0.1121
  0.020600  0.015870  0.017800  0.001180  0.001140 -0.001250
0.5592  0.0000 -0.0006  0.0020  0.0000  0.0068  0.0000  0.0000
-0.0008 -0.0008
0.0000 -0.0011  0.0009  0.0000  0.0000  0.0171  0.0005  0.0016
0.0000  0.0000
  0.0002 -0.0009  0.0000  0.0000  0.0002 -0.0020
N(3B)     3 2   25  11  40 2  3 10 4  1   0  0.843422  0.225385
0.304736 0.1121
  0.016380  0.019120  0.013970  0.006300  0.001710  0.002920
0.5389  0.0000  0.0000  0.0000  0.0050  0.0076  0.0000  0.0000
-0.0070  0.0000
0.0155  0.0000  0.0000  0.0191  0.0000  0.0000  0.0000 -0.0025
0.0000  0.0000
 -0.0009  0.0000  0.0000  0.0000  0.0022  0.0000
C(1)      1 2   19  12   7 2  4 11 4  1   0  0.393852  0.695686
0.564077 1.0000
  0.011472  0.008598  0.009852 -0.000622 -0.000053  0.002326
4.0926  0.0000  0.0715 -0.0210  0.0000 -0.1738  0.0000  0.0000
0.0722  0.0226
0.0000  0.0607 -0.0071  0.0000  0.0000  0.2513  0.0058  0.0057
0.0000  0.0000
  0.0226 -0.0073  0.0000  0.0000 -0.0311  0.0096
C(2)      1 2    1  13  14 2  4 12 4  1   0  0.426073  0.654906
0.482654 1.0000
  0.010884  0.008831  0.010875 -0.000732 -0.000382  0.002324
4.1676  0.0000 -0.0430  0.0469  0.0000 -0.1600  0.0000  0.0000
-0.0561 -0.0600
0.0000 -0.0235  0.0489  0.0000  0.0000  0.2154  0.0635  0.0074
0.0000  0.0000
 -0.0008 -0.0202  0.0000  0.0000  0.0122 -0.0092
C(3)      3 2   55  14  13 2  4 13 4  1   0  0.428614  0.757382
0.416928 1.0000
  0.016712  0.010124  0.010875 -0.000323  0.000479  0.001718
3.9428  0.0000  0.0000  0.0000  0.0068 -0.0023  0.0000  0.0000
0.0044  0.0000
-0.0061  0.0000  0.0000 -0.2812  0.0000  0.0000  0.0000 -0.0696
0.0000  0.0000
  0.0156  0.0000  0.0000  0.0000  0.0480  0.0000
C(4)      1 2    7  15  29 2  4 14 4  1   0  0.371800  0.866799
0.470629 1.0000
  0.011266  0.010152  0.011594 -0.000276 -0.000129  0.002334
4.0339  0.0000 -0.0294 -0.0011  0.0000  0.0272  0.0000  0.0000
-0.0322  0.0024
0.0000 -0.1400 -0.1912  0.0000  0.0000  0.1836 -0.0328  0.0336
0.0000  0.0000
 -0.0317  0.0750  0.0000  0.0000  0.0276  0.0319
C(5)      3 1   30  16  21 2  4 15 4  1   0  0.496551  0.965452
0.497371 1.0000
  0.009897  0.010963  0.012361 -0.000182  0.001051  0.001477
3.9790  0.0000  0.0000  0.0000 -0.0110 -0.0010  0.0000  0.0000
0.0000  0.0000
0.2161  0.0000  0.0000  0.0000  0.0000  0.1846  0.0000  0.0553
0.0000  0.0000
  0.0000  0.0000 -0.0656  0.0000  0.0000  0.0000
C(6)      1 2    2  17   7 2  4 16 4  1   0  0.497476  0.901850
0.586311 1.0000
  0.011974  0.013017  0.011212 -0.001628 -0.000697  0.000701
3.9572  0.0000  0.0708 -0.0273  0.0000 -0.2359  0.0000  0.0000
0.1061  0.0245
0.0000  0.0171 -0.0042  0.0000  0.0000  0.2706 -0.0080  0.0112
0.0000  0.0000
  0.0019 -0.0030  0.0000  0.0000 -0.0623  0.0101
C(8)      1 2    1  18  22 2  4 17 4  1   0  0.454746  0.513254
0.336086 1.0000
  0.018528  0.019297  0.013926  0.004818  0.001453 -0.002274
4.0653  0.0000 -0.0142 -0.0027  0.0000  0.0324  0.0000  0.0000
-0.0477 -0.0029
0.0000 -0.1233 -0.1944  0.0000  0.0000  0.1553 -0.0478  0.0060
0.0000  0.0000
 -0.0283  0.0749  0.0000  0.0000  0.0254  0.0133
C(7)      1 2    3  19   4 2  4 18 4  1   0  0.388339  0.625874
0.646970 1.0000
  0.012718  0.011842  0.010371 -0.000788 -0.000852  0.001938
4.0887  0.0000  0.0140  0.0286  0.0000 -0.2296  0.0000  0.0000
0.0596 -0.0714
0.0000  0.0037  0.0096  0.0000  0.0000  0.2736  0.0670  0.0084
0.0000  0.0000
  0.0143 -0.0161  0.0000  0.0000 -0.0085 -0.0453
C(12)     3 1   21  20  33 2  4 19 4  1   0  0.563343  1.177659
0.541279 1.0000
  0.018045  0.012361  0.022831 -0.001951 -0.000728 -0.001623
3.8158  0.0000  0.0000  0.0000  0.0101 -0.0042  0.0000  0.0000
0.0000  0.0000
0.2167  0.0000  0.0000  0.0000  0.0000  0.1682  0.0000  0.0262
0.0000  0.0000
  0.0000  0.0000 -0.0748  0.0000  0.0000  0.0000
C(11)     1 2    5  21  20 2  4 20 4  1   0  0.441655  1.096757
0.494668 1.0000
  0.011208  0.009660  0.017892 -0.000242  0.002124  0.001771
3.9491  0.0000 -0.0526  0.0037  0.0000  0.0464  0.0000  0.0000
-0.0694 -0.0014
0.0000 -0.1425 -0.1951  0.0000  0.0000  0.1916 -0.0303  0.0292
0.0000  0.0000
 -0.0480  0.0772  0.0000  0.0000  0.0415  0.0271
C(9A)     1 2   10  22  18 2  4 21 4  1   0  0.508683  0.392432
0.298267 0.8879
  0.018340  0.020300  0.022610 -0.004560  0.003350 -0.007640
3.4336  0.0000 -0.0177  0.0098  0.0000  0.0145  0.0000  0.0000
-0.0299 -0.0052
0.0000 -0.1189 -0.1527  0.0000  0.0000  0.1577 -0.0395  0.0076
0.0000  0.0000
 -0.0248  0.0634  0.0000  0.0000  0.0285  0.0204
C(10A)    1 2    9  23  10 2  4 22 4  1   0  0.780064  0.290935
0.296337 0.8879
  0.013750  0.018250  0.012550 -0.001870  0.001730 -0.001670
3.4855  0.0000  0.0047 -0.0079  0.0000 -0.2123  0.0000  0.0000
0.0024 -0.0068
0.0000  0.0149  0.0140  0.0000  0.0000  0.2557  0.0280  0.0107
0.0000  0.0000
  0.0132 -0.0244  0.0000  0.0000 -0.0055 -0.0002
C(9B)     1 2   10  24  18 2  4 21 4  1   0  0.508683  0.392432
0.298267 0.1121
  0.018340  0.020300  0.022610 -0.004560  0.003350 -0.007640
0.4335  0.0000 -0.0022  0.0012  0.0000  0.0018  0.0000  0.0000
-0.0038 -0.0007
0.0000 -0.0150 -0.0193  0.0000  0.0000  0.0199 -0.0050  0.0010
0.0000  0.0000
 -0.0031  0.0080  0.0000  0.0000  0.0036  0.0026
C(10B)    1 2   11  25  10 2  4 22 4  1   0  0.704203  0.266959
0.312005 0.1121
  0.037480  0.018080  0.013530 -0.013300 -0.000620 -0.001580
0.4401  0.0000  0.0006 -0.0010  0.0000 -0.0268  0.0000  0.0000
0.0003 -0.0009
0.0000  0.0019  0.0018  0.0000  0.0000  0.0323  0.0035  0.0014
0.0000  0.0000
  0.0017 -0.0031  0.0000  0.0000 -0.0007  0.0000
H(3B)     3 2   51  26   1 1  5 23 4  1   0  0.348955  0.740052
0.361433 1.0000
  0.025526  0.000000  0.000000  0.000000  0.000000  0.000000
1.0000  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3A)     3 2   14  27  13 1  5 23 4  1   0  0.549820  0.767234
0.388273 1.0000
  0.022374  0.000000  0.000000  0.000000  0.000000  0.000000
1.0055  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4O)     3 2    5  28  21 1  5 24 4  1   0  0.325641  1.114156
0.384218 1.0000
  0.026268  0.000000  0.000000  0.000000  0.000000  0.000000
0.9484  0.0000  0.0000  0.0000  0.2069  0.0951  0.0000  0.0000
0.0000  0.0000
0.0171  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0278
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4)      3 2   15  29   7 1  5 25 4  1   0  0.251470  0.899111
0.449318 1.0000
  0.017418  0.000000  0.000000  0.000000  0.000000  0.000000
0.9989  0.0000  0.0000  0.0000  0.1346  0.0628  0.0000  0.0000
0.0000  0.0000
0.0189  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0043
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(5)      3 2   16  30  21 1  5 26 4  1   0  0.612441  0.954609
0.462866 1.0000
  0.020471  0.000000  0.000000  0.000000  0.000000  0.000000
1.0373  0.0000  0.0000  0.0000  0.1501  0.0739  0.0000  0.0000
0.0000  0.0000
0.0224  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0010
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8A)     3 2   18  31  32 1  5 27 4  1   0  0.329833  0.532367
0.316595 1.0000
  0.020471  0.000000  0.000000  0.000000  0.000000  0.000000
0.9448  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8B)     3 2   18  32  31 1  5 27 4  1   0  0.532566  0.584911
0.311386 1.0000
  0.026876  0.000000  0.000000  0.000000  0.000000  0.000000
0.9448  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12A)    3 2   20  33  21 1  5 28 4  1   0  0.678868  1.176951
0.506160 1.0000
  0.026970  0.000000  0.000000  0.000000  0.000000  0.000000
1.0265  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12B)    3 2   20  34  21 1  5 28 4  1   0  0.582431  1.144727
0.607385 1.0000
  0.028056  0.000000  0.000000  0.000000  0.000000  0.000000
1.0265  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12C)    3 2   20  35  21 1  5 28 4  1   0  0.515905  1.269331
0.543642 1.0000
  0.030101  0.000000  0.000000  0.000000  0.000000  0.000000
1.0265  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(11)     3 2   21  36   5 1  5 29 4  1   0  0.321555  1.105139
0.525538 1.0000
  0.020487  0.000000  0.000000  0.000000  0.000000  0.000000
1.0215  0.0000  0.0000  0.0000  0.1399  0.0689  0.0000  0.0000
0.0000  0.0000
0.0201  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0006
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9A)     3 2   22  37  38 1  5 30 4  1   0  0.468127  0.319361
0.341326 0.8879
  0.047281  0.000000  0.000000  0.000000  0.000000  0.000000
0.9185  0.0000  0.0000  0.0000  0.1339  0.0673  0.0000  0.0000
0.0000  0.0000
0.0273  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0106
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9B)     3 2   22  38  37 1  5 30 4  1   0  0.451261  0.379222
0.234371 0.8879
  0.047481  0.000000  0.000000  0.000000  0.000000  0.000000
0.9185  0.0000  0.0000  0.0000  0.1339  0.0673  0.0000  0.0000
0.0000  0.0000
0.0273  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0106
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2N)     3 2    8  39  23 1  5 31 4  1   0  0.745476  0.464897
0.276193 0.8879
  0.021708  0.000000  0.000000  0.000000  0.000000  0.000000
0.8357  0.0000  0.0000  0.0000  0.1685  0.0751  0.0000  0.0000
0.0000  0.0000
0.0239  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0105
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10A)    3 2   23  40  11 1  5 32 4  1   0  0.907219  0.300262
0.282711 0.8879
  0.024216  0.000000  0.000000  0.000000  0.000000  0.000000
0.7579  0.0000  0.0000  0.0000  0.1443  0.0661  0.0000  0.0000
0.0000  0.0000
0.0197  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0012
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3NA)    3 2    9  41  25 1  5 33 4  1   0  0.611029  0.173542
0.340318 0.8879
  0.018510  0.000000  0.000000  0.000000  0.000000  0.000000
0.7413  0.0000  0.0000  0.0000  0.1820  0.0953  0.0000  0.0000
0.0000  0.0000
0.0408  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0194
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3NB)    3 2    9  42  41 1  5 33 4  1   0  0.808903  0.115442
0.327325 0.8879
  0.019711  0.000000  0.000000  0.000000  0.000000  0.000000
0.7413  0.0000  0.0000  0.0000  0.1820  0.0953  0.0000  0.0000
0.0000  0.0000
0.0408  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0194
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9C)     3 2   22  43  37 1  5 30 4  1   0  0.462737  0.319185
0.339654 0.1121
  0.024500  0.000000  0.000000  0.000000  0.000000  0.000000
0.0854  0.0000  0.0000  0.0000  0.0169  0.0085  0.0000  0.0000
0.0000  0.0000
0.0035  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0013
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9D)     3 2   22  44  37 1  5 30 4  1   0  0.456042  0.381299
0.233080 0.1121
  0.024500  0.000000  0.000000  0.000000  0.000000  0.000000
0.0854  0.0000  0.0000  0.0000  0.0169  0.0085  0.0000  0.0000
0.0000  0.0000
0.0035  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0013
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2B)     3 2   10  45  25 1  5 31 4  1   0  0.729113  0.439578
0.247357 0.1121
  0.021708  0.000000  0.000000  0.000000  0.000000  0.000000
0.0750  0.0000  0.0000  0.0000  0.0213  0.0095  0.0000  0.0000
0.0000  0.0000
0.0030  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0013
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10B)    3 2   41  46  25 1  5 32 4  1   0  0.603598  0.211022
0.332986 0.1121
  0.027636  0.000000  0.000000  0.000000  0.000000  0.000000
0.0652  0.0000  0.0000  0.0000  0.0182  0.0084  0.0000  0.0000
0.0000  0.0000
0.0025  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0001
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3NC)    3 2   40  47  11 1  5 34 4  1   0  0.936473  0.279357
0.284923 0.1121
  0.019788  0.000000  0.000000  0.000000  0.000000  0.000000
0.0587  0.0000  0.0000  0.0000  0.0223  0.0115  0.0000  0.0000
0.0000  0.0000
0.0044  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0019
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3ND)    3 2   42  48  11 1  5 34 4  1   0  0.864851  0.137226
0.318573 0.1121
  0.019788  0.000000  0.000000  0.000000  0.000000  0.000000
0.0587  0.0000  0.0000  0.0000  0.0223  0.0115  0.0000  0.0000
0.0000  0.0000
0.0044  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0019
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W)     3 2    6  49  50 1  5 35 4  1   0  0.584171  0.439487
0.689419 1.0000
  0.029720  0.000000  0.000000  0.000000  0.000000  0.000000
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2W)     3 2    6  50  49 1  5 35 4  1   0  0.666527  0.339552
0.746678 1.0000
  0.029026  0.000000  0.000000  0.000000  0.000000  0.000000
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  0.999282  0.926391  0.926391  0.926391  0.926391  0.926391
  2  1.003017  1.109004  1.109004  1.109004  1.109004  1.109004
  2  0.989501  1.078251  1.078251  1.078251  1.078251  1.078251
  2  1.001632  1.113461  1.113461  1.113461  1.113461  1.113461
  2  1.023969  0.927043  0.927043  0.927043  0.927043  0.927043
  3  0.998012  1.047519  1.047519  1.047519  1.047519  1.047519
  3  1.010638  1.018729  1.018729  1.018729  1.018729  1.018729
  3  1.016635  0.987560  0.987560  0.987560  0.987560  0.987560
  3  1.009552  1.033669  1.033669  1.033669  1.033669  1.033669
  3  1.014290  0.918040  0.918040  0.918040  0.918040  0.918040
  4  1.008547  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.001039  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.012370  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.004739  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.010663  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020050  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000930  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000202  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.018393  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.008269  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.009768  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020885  1.000000  1.000000  1.000000  1.000000  1.000000
  5  1.127115  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.119673  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.133107  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.112970  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.148822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.114404  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113812  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113134  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.137822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.176949  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.160632  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.170770  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.043006  1.200000  1.200000  1.200000  1.200000  1.200000
0.0000E+00 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
0.0000E+00
 0.0000E+00
 0.603319E+00

;

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.051
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.023
_refine_ls_abs_structure_Flack   0.040(19)
_refine_ls_abs_structure_details 
;
Flack x determined using 1913 quotients 
[(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta 
Cryst. B69 (2013) 249-259). 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.345
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4434
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.056
_refine_ls_weighting_details     
;
calc w2 = 1/[s²(Fo²)] 
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
'Aspherical scattering factors were used in refinement'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                4434
_reflns_number_total             4482
_reflns_threshold_expression     'I > 2σ(I)'
_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 -X,1/2+Y,1/2-Z
4 1/2+X,1/2-Y,-Z

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_symmetry_multiplicity
S(1) S 0.4686 0.5066 0.4544 0.012 Uani 1 4
O(1) O 0.57894(8) 0.90623(7) 0.65136(4) 0.019 Uani 1 4
O(2) O 0.35457(9) 0.67997(7) 0.71598(4) 0.018 Uani 1 4
O(3) O 0.42103(8) 0.51483(6) 0.63911(4) 0.016 Uani 1 4
O(4) O 0.43131(8) 1.13531(6) 0.40628(5) 0.018 Uani 1 4
O(1W) O 0.68640(8) 0.40556(7) 0.70763(5) 0.018 Uani 1 4
N(1) N 0.37017(9) 0.82327(7) 0.56316(5) 0.011 Uani 1 4
N(2A) N 0.68678(10) 0.38739(8) 0.28883(6) 0.018 Uani 0.8879 4
N(3A) N 0.72954(11) 0.18535(9) 0.32333(6) 0.017 Uani 0.8879 4
N(2B) N 0.68173(10) 0.38473(8) 0.29287(6) 0.018 Uani 0.1121 4
N(3B) N 0.843422 0.225385 0.304736 0.016 Uani 0.1121 4
C(1) C 0.39385(9) 0.69569(8) 0.56408(5) 0.01 Uani 1 4
C(2) C 0.42607(9) 0.65491(8) 0.48265(5) 0.01 Uani 1 4
C(3) C 0.42861(11) 0.75738(8) 0.41693(6) 0.013 Uani 1 4
C(4) C 0.37180(10) 0.86680(8) 0.47063(5) 0.011 Uani 1 4
C(5) C 0.49655(9) 0.96545(8) 0.49737(6) 0.011 Uani 1 4
C(6) C 0.49748(9) 0.90185(9) 0.58631(6) 0.012 Uani 1 4
C(8) C 0.45475(11) 0.51325(9) 0.33609(6) 0.017 Uani 1 4
C(7) C 0.38834(10) 0.62587(8) 0.64697(5) 0.012 Uani 1 4
C(12) C 0.56334(11) 1.17766(9) 0.54128(7) 0.018 Uani 1 4
C(11) C 0.44165(9) 1.09676(9) 0.49467(6) 0.013 Uani 1 4
C(9A) C 0.50868(11) 0.39243(10) 0.29827(7) 0.02 Uani 0.8879 4
C(10A) C 0.780064 0.290935 0.296337 0.015 Uani 0.8879 4
C(9B) C 0.50868(11) 0.39243(10) 0.29827(7) 0.02 Uani 0.1121 4
C(10B) C 0.704203 0.266959 0.312005 0.023 Uani 0.1121 4
H(3B) H 0.3489 0.7400 0.3614 0.026(4) Uiso 1 4
H(3A) H 0.5498 0.7672 0.3883 0.022(4) Uiso 1 4
H(4O) H 0.3256 1.1142 0.3842 0.026(4) Uiso 1 4
H(4) H 0.2515 0.8991 0.4493 0.017(3) Uiso 1 4
H(5) H 0.6124 0.9546 0.4629 0.020(3) Uiso 1 4
H(8A) H 0.3298 0.5324 0.3166 0.020(4) Uiso 1 4
H(8B) H 0.5326 0.5849 0.3114 0.027(4) Uiso 1 4
H(12A) H 0.6789 1.1769 0.5062 0.027(4) Uiso 1 4
H(12B) H 0.5824 1.1447 0.6074 0.028(4) Uiso 1 4
H(12C) H 0.5159 1.2693 0.5436 0.030(4) Uiso 1 4
H(11) H 0.3216 1.1051 0.5255 0.020(4) Uiso 1 4
H(9A) H 0.4681 0.3194 0.3413 0.047(6) Uiso 0.8879 4
H(9B) H 0.4513 0.3792 0.2344 0.047(6) Uiso 0.8879 4
H(2N) H 0.745476 0.464897 0.276193 0.021708 Uiso 0.8879 4
H(10A) H 0.907(2) 0.3003(14) 0.2827(12) 0.024(5) Uiso 0.8879 4
H(3NA) H 0.6110 0.1735 0.3403 0.019(4) Uiso 0.8879 4
H(3NB) H 0.8089 0.1154 0.3273 0.020(4) Uiso 0.8879 4
H(9C) H 0.462737 0.319185 0.339654 0.0245 Uiso 0.1121 4
H(9D) H 0.456042 0.381299 0.23308 0.0245 Uiso 0.1121 4
H(2B) H 0.729113 0.439578 0.247357 0.021708 Uiso 0.1121 4
H(10B) H 0.603598 0.211022 0.332986 0.027636 Uiso 0.1121 4
H(3NC) H 0.936473 0.279357 0.284923 0.019788 Uiso 0.1121 4
H(3ND) H 0.864851 0.137226 0.318573 0.019788 Uiso 0.1121 4
H(1W) H 0.5842 0.4395 0.6894 0.030(4) Uiso 1 4
H(2W) H 0.6665 0.3396 0.7467 0.029(4) Uiso 1 4


loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) DUM1 Z S(1) C(2) Y
O(1) C(6) Z O(1) N(1) Y
O(2) C(7) X O(2) O(3) Y
O(3) C(7) X O(3) O(2) Y
O(4) C(11) X O(4) H(4O) Y
O(1W) DUM2 Z O(1W) H(1W) Y
N(1) DUM3 Z N(1) C(6) Y
N(2A) C(10A) X N(2A) C(10B) Y
N(3A) C(10A) Z N(3A) H(3NA) Y
N(2B) C(10A) X N(2B) C(10B) Y
N(3B) C(10B) Z N(3B) H(10A) Y
C(1) C(7) X C(1) N(1) Y
C(2) S(1) X C(2) C(3) Y
C(3) DUM4 Z C(3) C(2) Y
C(4) N(1) X C(4) H(4) Y
C(5) H(5) Z C(5) C(11) X
C(6) O(1) X C(6) N(1) Y
C(8) S(1) X C(8) C(9A) Y
C(7) O(2) X C(7) O(3) Y
C(12) C(11) Z C(12) H(12A) X
C(11) O(4) X C(11) C(12) Y
C(9A) N(2B) X C(9A) C(8) Y
C(10A) N(3A) X C(10A) N(2B) Y
C(9B) N(2B) X C(9B) C(8) Y
C(10B) N(3B) X C(10B) N(2B) Y
H(3B) DUM0 Z H(3B) S(1) Y
H(3A) C(3) Z H(3A) C(2) Y
H(4O) O(4) Z H(4O) C(11) Y
H(4) C(4) Z H(4) N(1) Y
H(5) C(5) Z H(5) C(11) Y
H(8A) C(8) Z H(8A) H(8B) Y
H(8B) C(8) Z H(8B) H(8A) Y
H(12A) C(12) Z H(12A) C(11) Y
H(12B) C(12) Z H(12B) C(11) Y
H(12C) C(12) Z H(12C) C(11) Y
H(11) C(11) Z H(11) O(4) Y
H(9A) C(9A) Z H(9A) H(9B) Y
H(9B) C(9A) Z H(9B) H(9A) Y
H(2N) N(2A) Z H(2N) C(10A) Y
H(10A) C(10A) Z H(10A) N(3B) Y
H(3NA) N(3A) Z H(3NA) C(10B) Y
H(3NB) N(3A) Z H(3NB) H(3NA) Y
H(9C) C(9A) Z H(9C) H(9A) Y
H(9D) C(9A) Z H(9D) H(9A) Y
H(2B) N(2B) Z H(2B) C(10B) Y
H(10B) H(3NA) Z H(10B) C(10B) Y
H(3NC) H(10A) Z H(3NC) N(3B) Y
H(3ND) H(3NB) Z H(3ND) N(3B) Y
H(1W) O(1W) Z H(1W) H(2W) Y
H(2W) O(1W) Z H(2W) H(1W) Y

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(2) 1.7403(9) 1_555 1_555 yes
O(1) C(6) 1.2040(11) 1_555 1_555 yes
O(2) C(7) 1.2505(11) 1_555 1_555 yes
O(3) C(7) 1.2688(12) 1_555 1_555 yes
O(4) C(11) 1.4271(11) 1_555 1_555 yes
O(4) H(4O) 0.9607 1_555 1_555 yes
O(1W) H(1W) 0.9618 1_555 1_555 yes
O(1W) H(2W) 0.9618 1_555 1_555 yes
N(1) C(1) 1.4313(12) 1_555 1_555 yes
N(1) C(6) 1.4078(11) 1_555 1_555 yes
N(2A) N(2B) 0.0804 1_555 1_555 yes
N(2A) C(10A) 1.3225(8) 1_555 1_555 yes
N(2A) C(10B) 1.3924(9) 1_555 1_555 yes
N(2A) H(2N) 1.0060(9) 1_555 1_555 yes
N(2A) H(2B) 0.9293(9) 1_555 1_555 yes
N(3A) N(3B) 1.0742(9) 1_555 1_555 yes
N(3A) C(10A) 1.3120(10) 1_555 1_555 yes
N(3A) C(10B) 0.9467(10) 1_555 1_555 yes
N(2B) C(9A) 1.4257(12) 1_555 1_555 yes
N(2B) C(10A) 1.3196(8) 1_555 1_555 yes
N(2B) C(9B) 1.4257(12) 1_555 1_555 yes
N(2B) C(10B) 1.3542(9) 1_555 1_555 yes
N(2B) H(2B) 1.0062(9) 1_555 1_555 yes
N(3B) C(10A) 0.90444231713297 1_555 1_555 yes
N(3B) C(10B) 1.2379176860043 1_555 1_555 yes
C(1) C(2) 1.3572(12) 1_555 1_555 yes
C(1) C(7) 1.4925(11) 1_555 1_555 yes
C(2) C(3) 1.5226(12) 1_555 1_555 yes
C(5) C(6) 1.5391(12) 1_555 1_555 yes
C(5) C(11) 1.5279(13) 1_555 1_555 yes
C(8) C(9A) 1.5288(14) 1_555 1_555 yes
C(8) C(9B) 1.5288(14) 1_555 1_555 yes
C(8) H(8A) 1.0893 1_555 1_555 yes
C(8) H(8B) 1.0893 1_555 1_555 yes
C(12) C(11) 1.5231(13) 1_555 1_555 yes
C(10A) C(10B) 0.71897578997175 1_555 1_555 yes
C(10A) H(10A) 1.07(2) 1_555 1_555 yes
C(10B) H(10B) 1.0829388249589 1_555 1_555 yes
H(9A) H(9C) 0.0512(10) 1_555 1_555 yes
H(9B) H(9D) 0.0497(10) 1_555 1_555 yes
H(2N) H(2B) 0.54194930315637 1_555 1_555 yes
H(10A) H(3NC) 0.336(18) 1_555 1_555 yes
H(3NA) H(10B) 0.4358(10) 1_555 1_555 yes
H(3NB) H(3ND) 0.5364(9) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) N(1) C(6) 120.75(7) 1_555 1_555 1_555 yes
N(2B) N(2A) C(10A) 86.18(4) 1_555 1_555 1_555 yes
N(2B) N(2A) C(10B) 60.11(3) 1_555 1_555 1_555 yes
C(10A) N(2A) C(10B) 30.574(19) 1_555 1_555 1_555 yes
N(3B) N(3A) C(10A) 43.13(4) 1_555 1_555 1_555 yes
N(3B) N(3A) C(10B) 75.25(7) 1_555 1_555 1_555 yes
C(10A) N(3A) C(10B) 32.26(3) 1_555 1_555 1_555 yes
N(2A) N(2B) C(9A) 122.51(6) 1_555 1_555 1_555 yes
N(2A) N(2B) C(10A) 90.33(4) 1_555 1_555 1_555 yes
N(2A) N(2B) C(9B) 122.51(6) 1_555 1_555 1_555 yes
N(2A) N(2B) C(10B) 116.94(4) 1_555 1_555 1_555 yes
C(9A) N(2B) C(10A) 130.90(8) 1_555 1_555 1_555 yes
C(9A) N(2B) C(10B) 100.44(7) 1_555 1_555 1_555 yes
C(10A) N(2B) C(9B) 130.90(8) 1_555 1_555 1_555 yes
C(10A) N(2B) C(10B) 31.16(2) 1_555 1_555 1_555 yes
C(9B) N(2B) C(10B) 100.44(7) 1_555 1_555 1_555 yes
N(3A) N(3B) C(10A) 82.59(5) 1_555 1_555 1_555 yes
N(3A) N(3B) C(10B) 47.69(5) 1_555 1_555 1_555 yes
C(10A) N(3B) C(10B) 35.033734727228 1_555 1_555 1_555 yes
N(1) C(1) C(2) 110.38(7) 1_555 1_555 1_555 yes
N(1) C(1) C(7) 121.29(7) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 128.29(8) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 125.85(7) 1_555 1_555 1_555 yes
S(1) C(2) C(3) 122.70(6) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 111.39(8) 1_555 1_555 1_555 yes
C(6) C(5) C(11) 117.66(7) 1_555 1_555 1_555 yes
O(1) C(6) N(1) 130.35(8) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 136.21(8) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 93.25(6) 1_555 1_555 1_555 yes
O(2) C(7) O(3) 126.54(8) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 118.75(8) 1_555 1_555 1_555 yes
O(3) C(7) C(1) 114.71(8) 1_555 1_555 1_555 yes
O(4) C(11) C(5) 109.28(7) 1_555 1_555 1_555 yes
O(4) C(11) C(12) 108.04(7) 1_555 1_555 1_555 yes
C(5) C(11) C(12) 110.95(7) 1_555 1_555 1_555 yes
N(2B) C(9A) C(8) 111.32(8) 1_555 1_555 1_555 yes
N(2A) C(10A) N(3A) 124.72(5) 1_555 1_555 1_555 yes
N(2A) C(10A) N(2B) 3.484(2) 1_555 1_555 1_555 yes
N(2A) C(10A) N(3B) 176.80(4) 1_555 1_555 1_555 yes
N(2A) C(10A) C(10B) 80.10(4) 1_555 1_555 1_555 yes
N(3A) C(10A) N(2B) 121.73(5) 1_555 1_555 1_555 yes
N(3A) C(10A) N(3B) 54.28(4) 1_555 1_555 1_555 yes
N(3A) C(10A) C(10B) 44.66(4) 1_555 1_555 1_555 yes
N(2B) C(10A) N(3B) 173.70(4) 1_555 1_555 1_555 yes
N(2B) C(10A) C(10B) 77.07(4) 1_555 1_555 1_555 yes
N(3B) C(10A) C(10B) 98.734619389848 1_555 1_555 1_555 yes
N(2B) C(9B) C(8) 111.32(8) 1_555 1_555 1_555 yes
N(2A) C(10B) N(3A) 172.12(7) 1_555 1_555 1_555 yes
N(2A) C(10B) N(2B) 2.949(2) 1_555 1_555 1_555 yes
N(2A) C(10B) N(3B) 115.50(3) 1_555 1_555 1_555 yes
N(2A) C(10B) C(10A) 69.33(3) 1_555 1_555 1_555 yes
N(3A) C(10B) N(2B) 174.83(7) 1_555 1_555 1_555 yes
N(3A) C(10B) N(3B) 57.05(6) 1_555 1_555 1_555 yes
N(3A) C(10B) C(10A) 103.08(6) 1_555 1_555 1_555 yes
N(2B) C(10B) N(3B) 117.84(3) 1_555 1_555 1_555 yes
N(2B) C(10B) C(10A) 71.76(3) 1_555 1_555 1_555 yes
N(3B) C(10B) C(10A) 46.231647984028 1_555 1_555 1_555 yes



_chemical_name_systematic        'Imipenem monohydrate'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_imi_11
_database_code_depnum_ccdc_archive 'CCDC 2014112'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Novartis Pharma, Basel, Switzerland
Germany
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'Invariom modelling (Acta Cryst. A61, 314--320)'
O O 0.0110 0.0060 'Invariom modelling (Acta Cryst. A61, 314--320)'
N N 0.0060 0.0030 'Invariom modelling (Acta Cryst. A61, 314--320)'
C C 0.0030 0.0020 'Invariom modelling (Acta Cryst. A61, 314--320)'
H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)'

_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '20-Mar-03 T08:15:45-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.174(4)
_cell_length_b                   11.080(6)
_cell_length_c                   15.295(10)
_cell_measurement_reflns_used    7367
_cell_measurement_temperature    11K(2)
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      1.5
_cell_volume                     1385.2(13)
_chemical_formula_sum            'C12 H19 N3 O5 S'
_chemical_formula_weight         317.36
_chemical_absolute_configuration ad
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  
;
Dittrich et al, (2013)
Volkov et al, (2006)
;

_diffrn_ambient_temperature      11K(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'PETRA III Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4769
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4143
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        16.627
_diffrn_reflns_theta_max         19.907
_diffrn_reflns_theta_min         1.523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS version 2016/1 (G. M. Sheldrick, 2016)
;
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.7145
_exptl_crystal_F_000             672
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.0045
_exptl_crystal_size_min          0.0011
_iucr_instruction_details        
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 6.03 (Jul 23 2008)$             16-Mar-03!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE IMI_11  
CELL      8.1740   11.0800   15.2950    90.000    90.000    90.000
WAVE     0.47690
CELLSD    0.0040    0.0055    0.0100     0.000     0.000     0.000
LATT  A P
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
BANK VM 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDLSM
SELECT  *model 4 2 1 0 based_on F^2 test 
SELECT  cycle 10 dampk 1. cmin 0.6 cmax 1. eigcut 1.d-09 convcrit 0.0
SAVE  deriv lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F
5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
S    CHFW CHFW CSZD    2   2  -2   0   6  -4   0   0   0   0
0   0   0   0   0   0   0   0  0.0612  0.0555  0.285
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0036  0.0026  0.580
N    CHFW CHFW CSZD    2  -2   0   0  -3   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0018  0.0014  0.936
C    CHFW CHFW CSZD    2  -2   0   0  -2   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0006  0.0007  0.665
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0
0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
!DISP $C  0.00064  0.00068  5.98693!source kissel
!DISP $H -0.00003  0.00000  0.65129!source kissel
!DISP $N  0.00175  0.00139  8.83106!source kissel
!DISP $O  0.00362  0.00255 13.08193!source kissel
!DISP $S  0.06121  0.05546 166.01651!source kissel
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
S(1)     DUM1      Z  S(1)     C(2)     Y   R   2  1   1   4  _mm2
O(1)     C(6)      Z  O(1)     N(1)     Y   R   2  2   2   4  _mm2
O(2)     C(7)      X  O(2)     O(3)     Y   R   2  2   3   4  _mz
O(3)     C(7)      X  O(3)     O(2)     Y   R   2  2   3   4  _mz
O(4)     C(11)     X  O(4)     H(4O)    Y   R   2  2   4   4  _mz
O(1W)    DUM2      Z  O(1W)    H(2W)    Y   R   2  2   5   4  _mm2
N(1)     DUM3      Z  N(1)     C(6)     Y   R   2  3   6   4  _3
N(2)     C(10)     X  N(2)     C(9)     Y   R   2  3   7   4  _mz
N(3)     C(10)     Z  N(3)     H(31N)   Y   R   2  3   8   4  _mm2
C(1)     C(2)      X  C(1)     N(1)     Y   R   2  4   9   4  _mz
C(2)     S(1)      X  C(2)     C(1)     Y   R   2  4  10   4  _mz
C(3)     DUM4      Z  C(3)     C(2)     Y   R   2  4  11   4  _mm2
C(4)     N(1)      X  C(4)     H(4A)    Y   R   2  4  12   4  _mz
C(5)     H(5)      Z  C(5)     C(11)    X   R   2  4  13   4  _3my
C(6)     O(1)      X  C(6)     N(1)     Y   R   2  4  14   4  _mz
C(7)     O(2)      X  C(7)     O(3)     Y   R   2  4  15   4  _mz
C(8)     S(1)      X  C(8)     C(9)     Y   R   2  4  16   4  _mz
C(9)     N(2)      X  C(9)     C(8)     Y   R   2  4  17   4  _mz
C(10)    N(3)      X  C(10)    N(2)     Y   R   2  4  18   4  _mz
C(11)    O(4)      X  C(11)    C(12)    Y   R   2  4  19   4  _mz
C(12)    C(11)     Z  C(12)    H(12C)   X   R   2  4  20   4  _3my
H(4O)    O(4)      Z  H(4O)    C(11)    Y   R   2  5  21   4  _6
H(1W)    O(1W)     Z  H(1W)    H(2W)    Y   R   2  5  22   4  _6
H(2W)    O(1W)     Z  H(2W)    H(1W)    Y   R   2  5  22   4  _6
H(2)     N(2)      Z  H(2)     C(10)    Y   R   2  5  23   4  _6
H(31N)   N(3)      Z  H(31N)   C(10)    Y   R   2  5  24   4  _6
H(32N)   N(3)      Z  H(32N)   C(10)    Y   R   2  5  24   4  _6
H(3A)    C(3)      Z  H(3A)    C(2)     Y   R   2  5  25   4  _6
H(3B)    C(3)      Z  H(3B)    C(2)     Y   R   2  5  25   4  _6
H(4A)    C(4)      Z  H(4A)    N(1)     Y   R   2  5  26   4  _6
H(5)     C(5)      Z  H(5)     C(11)    Y   R   2  5  27   4  _6
H(8A)    C(8)      Z  H(8A)    S(1)     Y   R   2  5  28   4  _6
H(8B)    C(8)      Z  H(8B)    S(1)     Y   R   2  5  28   4  _6
H(9A)    C(9)      Z  H(9A)    N(2)     Y   R   2  5  29   4  _6
H(9B)    C(9)      Z  H(9B)    N(2)     Y   R   2  5  29   4  _6
H(10)    C(10)     Z  H(10)    N(3)     Y   R   2  5  30   4  _6
H(11)    C(11)     Z  H(11)    O(4)     Y   R   2  5  31   4  _6
H(12A)   C(12)     Z  H(12A)   C(11)    Y   R   2  5  32   4  _6
H(12B)   C(12)     Z  H(12B)   C(11)    Y   R   2  5  32   4  _6
H(12C)   C(12)     Z  H(12C)   C(11)    Y   R   2  5  32   4  _6
DUM0       0.000000  0.000000  0.000000
DUM1       0.443500  0.575247  0.414460
DUM2       0.577315  0.376046  0.727072
DUM3       0.472447  0.802493  0.531712
DUM4       0.397458  0.761191  0.479588
END ATOM
GROUP2  S(1) O(1) O(2) O(3) O(4) N(1) N(2) N(3) C(1) C(2) C(3)
C(4) C(5) C(6) C(7) C(8) C(9) C(10) C(11) C(12) H(4O)
GROUP2  H(2) H(31N) H(32N) H(3A) H(3B) H(4A) H(5) H(8A) H(8B)
H(9A) H(9B) H(10) H(11) H(12A) H(12B) H(12C)
KEEP CHARGE GROUP2
GROUP3  O(1W) H(1W) H(2W)
KEEP CHARGE GROUP3
!------------------------------------------------------------------------------
!GROUP2   atom1 atom2 ...
KEEP     kappa  1  2  3  4  5
KEEP     charge group1
!KEEP     rigid group1
!RESET    bond C(1) H(1) 1.09 ...
! RESET BOND O(4) H(4O) 0.960720! it was 0.840005 A before.
! RESET BOND O(1W) H(1W) 0.961770! it was 0.825625 A before.
! RESET BOND O(1W) H(2W) 0.961770! it was 0.804630 A before.
! RESET BOND N(2) H(2) 1.005943! it was 0.880000 A before.
! RESET BOND N(3) H(31N) 1.015891! it was 0.879993 A before.
! RESET BOND N(3) H(32N) 1.015891! it was 0.880001 A before.
! RESET BOND C(3) H(3A) 1.093740! it was 0.990000 A before.
! RESET BOND C(3) H(3B) 1.093740! it was 0.989997 A before.
! RESET BOND C(4) H(4A) 1.101030! it was 0.999994 A before.
! RESET BOND C(5) H(5) 1.095960! it was 1.000002 A before.
! RESET BOND C(8) H(8A) 1.089328! it was 0.990002 A before.
! RESET BOND C(8) H(8B) 1.089328! it was 0.989989 A before.
! RESET BOND C(9) H(9A) 1.099320! it was 0.989992 A before.
! RESET BOND C(9) H(9B) 1.099320! it was 0.990003 A before.
! RESET BOND C(10) H(10) 1.082939! it was 0.949998 A before.
! RESET BOND C(11) H(11) 1.098228! it was 1.000001 A before.
! RESET BOND C(12) H(12A) 1.091370! it was 0.979999 A before.
! RESET BOND C(12) H(12B) 1.091370! it was 0.980006 A before.
! RESET BOND C(12) H(12C) 1.091370! it was 0.979994 A before.
! RESET BOND C(12) H(12C) 1.091370! it was 0.979994 A before.

WEIGHT   -2.0 .0 .0 .0 .0 0.3333
!SWAT g 0.00 U 0.00
SKIP      *obs -500. 1.d10  *sigobs 2. 1.d06 sinthl 0. 2.
PRINT    sinthl .0 2.  *obs -500. 15. delta 0. 10. *del% 80 100
extcn 80. 100. *abssc
!EXTCN    *iso aniso *type_1 type_2 type_3 distr_g *distr_l msc_0  msc_1
DMSDA    1.1  1.8
FOUR     fmod1 4 2 0 0  fmod2 -1 2 0 0
!CON      num1 par1/iat1 num2 par2/iat2 ... = num0
!These are riding hydrogen constraints.
CON 1.0 X/5  -1.0 X/22 = 0
CON 1.0 Y/5 -1.0 Y/22 = 0
CON 1.0 Z/5 -1.0 Z/22 = 0! Atom 5 is O(4), atom 22 is H(4O)
CON 1.0 X/6  -1.0 X/23 = 0
CON 1.0 Y/6 -1.0 Y/23 = 0
CON 1.0 Z/6 -1.0 Z/23 = 0! Atom 6 is O(1W), atom 23 is H(1W)
CON 1.0 X/6  -1.0 X/24 = 0
CON 1.0 Y/6 -1.0 Y/24 = 0
CON 1.0 Z/6 -1.0 Z/24 = 0! Atom 6 is O(1W), atom 24 is H(2W)
CON 1.0 X/8  -1.0 X/25 = 0
CON 1.0 Y/8 -1.0 Y/25 = 0
CON 1.0 Z/8 -1.0 Z/25 = 0! Atom 8 is N(2), atom 25 is H(2)
CON 1.0 X/9  -1.0 X/26 = 0
CON 1.0 Y/9 -1.0 Y/26 = 0
CON 1.0 Z/9 -1.0 Z/26 = 0! Atom 9 is N(3), atom 26 is H(31N)
CON 1.0 X/9  -1.0 X/27 = 0
CON 1.0 Y/9 -1.0 Y/27 = 0
CON 1.0 Z/9 -1.0 Z/27 = 0! Atom 9 is N(3), atom 27 is H(32N)
CON 1.0 X/12  -1.0 X/28 = 0
CON 1.0 Y/12 -1.0 Y/28 = 0
CON 1.0 Z/12 -1.0 Z/28 = 0! Atom 12 is C(3), atom 28 is H(3A)
CON 1.0 X/12  -1.0 X/29 = 0
CON 1.0 Y/12 -1.0 Y/29 = 0
CON 1.0 Z/12 -1.0 Z/29 = 0! Atom 12 is C(3), atom 29 is H(3B)
CON 1.0 X/13  -1.0 X/30 = 0
CON 1.0 Y/13 -1.0 Y/30 = 0
CON 1.0 Z/13 -1.0 Z/30 = 0! Atom 13 is C(4), atom 30 is H(4A)
CON 1.0 X/14  -1.0 X/31 = 0
CON 1.0 Y/14 -1.0 Y/31 = 0
CON 1.0 Z/14 -1.0 Z/31 = 0! Atom 14 is C(5), atom 31 is H(5)
CON 1.0 X/17  -1.0 X/32 = 0
CON 1.0 Y/17 -1.0 Y/32 = 0
CON 1.0 Z/17 -1.0 Z/32 = 0! Atom 17 is C(8), atom 32 is H(8A)
CON 1.0 X/17  -1.0 X/33 = 0
CON 1.0 Y/17 -1.0 Y/33 = 0
CON 1.0 Z/17 -1.0 Z/33 = 0! Atom 17 is C(8), atom 33 is H(8B)
CON 1.0 X/18  -1.0 X/34 = 0
CON 1.0 Y/18 -1.0 Y/34 = 0
CON 1.0 Z/18 -1.0 Z/34 = 0! Atom 18 is C(9), atom 34 is H(9A)
CON 1.0 X/18  -1.0 X/35 = 0
CON 1.0 Y/18 -1.0 Y/35 = 0
CON 1.0 Z/18 -1.0 Z/35 = 0! Atom 18 is C(9), atom 35 is H(9B)
CON 1.0 X/19  -1.0 X/36 = 0
CON 1.0 Y/19 -1.0 Y/36 = 0
CON 1.0 Z/19 -1.0 Z/36 = 0! Atom 19 is C(10), atom 36 is H(10)
CON 1.0 X/20  -1.0 X/37 = 0
CON 1.0 Y/20 -1.0 Y/37 = 0
CON 1.0 Z/20 -1.0 Z/37 = 0! Atom 20 is C(11), atom 37 is H(11)
CON 1.0 X/21  -1.0 X/38 = 0
CON 1.0 Y/21 -1.0 Y/38 = 0
CON 1.0 Z/21 -1.0 Z/38 = 0! Atom 21 is C(12), atom 38 is H(12A)
CON 1.0 X/21  -1.0 X/39 = 0
CON 1.0 Y/21 -1.0 Y/39 = 0
CON 1.0 Z/21 -1.0 Z/39 = 0! Atom 21 is C(12), atom 39 is H(12B)
CON 1.0 X/21  -1.0 X/40 = 0
CON 1.0 Y/21 -1.0 Y/40 = 0
CON 1.0 Z/21 -1.0 Z/40 = 0! Atom 21 is C(12), atom 40 is H(12C)

!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
S(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
O(1W)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
N(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(1)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(2)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(3)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(4)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(5)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(6)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(7)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(8)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(9)    111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(10)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(11)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
C(12)   111 111111 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4O)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2W)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(2)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(31N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(32N)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(3B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(4A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(5)    111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(8B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9A)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(9B)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(10)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(11)   111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12A)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12B)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(12C)  111 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
EXTCN   0000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDFFT
SELECT   *fobs *fmod1 fmod2  snlmin 0. snlmax 2.  sig 3. phase 0.
SELECT   gridsize 0.2 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE *XDFOUR
SELECT   *fobs *fmod1 fmod2 print snlmin 0. snlmax 2.
GRID     *3-points perp cryst
ATOM     label ato(1) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(2) symm 1 trans 0 0 0 *mark on plot
ATOM     label ato(3) symm 1 trans 0 0 0 *mark on plot
LIMITS   xmin -2.0 xmax 2.0 nx 50
LIMITS   ymin -2.0 ymax 2.0 ny 50
LIMITS   zmin  0.0 zmax 0.0 nz  1
END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPROP
!
!-----General section-----
!
SIZE     napl 8
MODEL    iam *multipole
! *au will print results in a.u. but input is always given in Ang
SELECT   numdx  esd  au  verbose 1
PROPERTY *rho gradrho d2rho nucpot core valence defden esp ef efg
!
! Define the cluster of atoms to be included:
!CRYSTAL alim [amin] [amax] blim [bmin] [bmax] clim [cmin] [cmax]
!APPLY    symm 1 translations 0 0 0 ato(1) ato(2) ...
!GROUP    ato(1) ato(2) ... (atom label)
!OMIT     1 2 ... 4 -8 (number in atom list)
!
! Parameters for topological analysis:
SELECT   cpcut 1.0d-6 lmax 4  nstep 20  rcut 4.0 
SELECT   scale 0.05  dx 0.001  ds 0.005 
SELECT   rEcrit 0.00001  rNcrit 0.00001
!
! Parameters for the integration routine:
ODESOLVE *rk bs eps 1.D-06 stepi 0.01
QUADINT  iqt 2  Nrad 50  Nang 194  Becke  *Stock
!
! Method for calculation of ESP/EF/EFG
EPFG  EP aMM mMM *EPMM  rCrit1 6.0 rCrit2 15.
! Origin of the coordinate system for molecular moments
ORIGIN  *mass charge geom ucell
!
! Export atomic moments to Orient/MIN16
!EXPORT  *orient *min16 lmax [4] nmol [k] natmol [i=1..k]
!
!------End of General section-----
!
! Atomic/Molecular moments from pseudoatoms :
MULTMOM
!
! Calculate d-orbital populations for transition metals
!D-POP use *Pv *P00
!
! Atomic/Molecular from STOCKHOLDER partitioning:
!STOCKMOM atoms all *unique select ato(1) ato(2) ...
!
! Evaluation of intermolecular interaction energy and lattice energy:
!
!ATATPOT  *EXREP spack  wilcox lj *saptP  saptA
!ATATPOT  *DISPR spack  wilcox lj *saptP  saptA
!ATATPOT   INDUC                   saptP  saptA
!HBONDS   atoH(1) ato(1) rHBOND(1) atoH(2) ato(2) rHBOND(2) ...
!HPOLAR   atoH(1) atoH(2) ....
!
!INTEREN  frag 1  nat1 -nat2 *neutral
!INTEREN  frag 2  nat3 -nat4 *neutral
!INTEREN  EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!LATEN    frag1 1 -10  *neutral
!LATEN    radii  0. 100. 
!LATEN    EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
NUCPROP (*)all (*)selected [n1] [n2] [-n3] ...
!
! Atomic charges fitting electrostatic potential:
!QFIT     grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN ato(1) ato(2) ...
!
! Function plots:
!POINT    x y z
!LINE     ato(1) ato(2)  npts 50
!LINE     points x1 y1 z1 x2 y2 z2 npts 50
!VECPLOT  *labels *zcut 1.2 omitrad 0.2 *vcut 0.8  vscale 1. xytol 0.4
!MAP      atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP      bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CUBE     centre x y z   npts 30  stepsize 0.1
!CUBE     ato(1) ato(2)  npts 20  stepsize 0.1
!CUBE     hirshf xd_iam_mol.grd xd_iam_xtal.grd
!
! Gradient field plots (only for rho and esp functions):
!TRAJPLT  origin atom ato(1)
!TRAJPLT  xaxis  atom ato(2) Xdim1 -3.0 Xdim2 3.0
!TRAJPLT  yaxis  point x y z Ydim1 -3.0 Ydim2 3.0
!TRAJPLT  mark *atoms *labels *bonds *cps *basins *hbonds
!TRAJPLT  params Circle 0.1 ATrad 0.05 CPrad 0.08 CPgrid 0.3 CPlim 1.0d-4
!TRAJPLT  *plot *plane npath 36 *zcut 0.3 *xytol 0.5 *all select ato(1)
!
! Local Source Function (only for rho and esp functions):
!SOURCE   refpoint x y z
!SOURCE   point x y z 
!SOURCE   line  ato(1) ato(2)  npts 50
!SOURCE   map atoms ato(1) ato(2) ato(3) npts 100 stepsize 0.1
!SOURCE   cube ato(1) ato(2) ato(3) npts 20 stepsize 0.1
!
! Topological analysis:
!CPSEARCH bond ato(1) ato(2)
!CPSEARCH bond rmin  1.2 rmax  1.6
!CPSEARCH ring ato(1) ato(2) ...
!CPSEARCH shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH bubble ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH point x y z
!CPSEARCH line vec1 x1 y1 z1  vec2 x2 y2 z2  npts 15
!CPSEARCH start file.cps
!BPATH    ato(1) ato(2) algrithm 2
!MOLGR    *auto level 1 rmin 0.8 rmax 3.5  algrithm 2  profile
!
! Atomic basin integration:
!TOPINT step 0.01 accur 0.001 rmax 8.0 nmax 20
!TOPINT spheres ato(1) r1 ato(2) r2 .....
!TOPINT atoms all *unique select ato(1) ato(2) ...
!
! DFT Energy calculation:
!DFTENERG *run  rCrit 1.D-04
!
END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDGEOM
SELECT   rmin 0.8 rmax 1.8  tor *ato *bon *ang loc non *export
END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDVIB
SELECT   temp 100. scale 1. *nlinear linear
MODES    *all frqmin 0. frqmax 1500.
!MODES    include 1 2 3 ...
!MODES    exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE TOPXD
SIZE napl 2000
COMT just a comment for this run
DEBG symeqv deriv check
TRSH eigenvec 1.0d-10 nr 1.D-08
CGEN alim -0.5 1.5 blim -0.5 1.5  clim -0.5 1.5
MPAR  rcut 4.0d0  dstep 5.d-3  au iam esp
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0
Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi
32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav
rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5
0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDPDF
SELECT   atom atom(1) scale 1.0 orth
CUMORD   second  third  fourth
GRID     3-points *cryst
!ATOM     label atom(2) symm 1 trans 0 0 0
!ATOM     xyz  0. 0. 0.
LIMITS   xmin -0.8  xmax 0.8  nx 51
LIMITS   ymin -0.8  ymax 0.8  ny 51
LIMITS   zmin -0.8  zmax 0.8  nz 51
END  XDPDF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDHKL
SELECT   *merge  zero  remove  crypher
SELECT   export  stlmin 0.0 stlmax 1.1 nbatch -1
INPUT    xd.hkl
END  XDHKL
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE XDSFR
SELECT  *resol  hklim  hklist  print 100  Uiso 0.0
SELECT  title <title string>
UCELL   30.0 30.0 30.0 90.0 90.0 90.0
WFNFL   file <wfn filename>
INT3D   iqt  1  Nr 70  Nang 590
RESOL   stlmin  0  stlmax 1.1
HKLIM   hmin -10  hmax 10  kmin -10  kmax 10  lmin -10  lmax 10
HKLIST  file <hkl listfile>  maxref -1
EXPORT  *xd  *shelx  crystal  nbatch -1
END  XDSFR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 6.03 (Jul 23 2008)$          16-Mar-03!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   IMI_11   MODEL   4  2  1  0
LIMITS nat    40 ntx  31 lmx  4 nzz  32 nto  0 nsc  20 ntb   5 nov    247
USAGE     40   2  4  32   0   1   0  57   5   4   247   1  10  5
0.047860  0.067834  0.047860  0.067834  0.042600  0.083696
1.372416 0.598E+04
 -2.000000  0.000000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.4435000000   0.5752470000   0.4144600000
   0.5773150000   0.3760460000   0.7270720000
   0.4724470000   0.8024930000   0.5317120000
   0.3974580000   0.7611910000   0.4795880000
S(1)      3 2   42   1  11 2  1  1 4  1   0  0.468759  0.506462
0.454509 1.0000
  0.018800  0.009273  0.012794  0.000219  0.000202 -0.000223
6.1380  0.0000  0.0000  0.0000 -0.0900 -0.0335  0.0000  0.0000
0.1893  0.0000
-0.0686  0.0000  0.0000 -0.1770  0.0000  0.0000  0.0000 -0.0369
0.0000  0.0000
 -0.0524  0.0000  0.0000  0.0000  0.0124  0.0000
O(1)      3 2   15   2   7 2  2  2 4  1   0  0.579242  0.905715
0.651751 1.0000
  0.025171  0.017231  0.014671 -0.006196 -0.006468  0.002213
6.1166  0.0000  0.0000  0.0000 -0.0675  0.0293  0.0000  0.0000
-0.1531  0.0000
0.0283  0.0000  0.0000  0.0172  0.0000  0.0000  0.0000 -0.0118
0.0000  0.0000
  0.0113  0.0000  0.0000  0.0000 -0.0026  0.0000
O(2)      1 2   16   3   4 2  2  3 4  1   0  0.352634  0.679418
0.716315 1.0000
  0.028699  0.013510  0.011865 -0.000660  0.002041  0.000700
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(3)      1 2   16   4   3 2  2  3 4  1   0  0.421019  0.514302
0.639346 1.0000
  0.027491  0.009264  0.014658 -0.000716 -0.001134  0.001677
6.3050  0.0000 -0.0671 -0.0011  0.0000 -0.0538  0.0000  0.0000
-0.0608  0.0013
0.0000 -0.0124 -0.0015  0.0000  0.0000  0.0335  0.0051 -0.0038
0.0000  0.0000
 -0.0009  0.0004  0.0000  0.0000  0.0070  0.0056
O(4)      1 2   20   5  22 2  2  4 4  1   0  0.430988  1.136396
0.406646 1.0000
  0.019480  0.013293  0.020168 -0.001772 -0.002215  0.005739
6.0788  0.0000 -0.0536 -0.0866  0.0000  0.1041  0.0000  0.0000
-0.0280  0.0420
0.0000 -0.0147 -0.0263  0.0000  0.0000  0.0650 -0.0215  0.0106
0.0000  0.0000
  0.0042  0.0027  0.0000  0.0000  0.0149  0.0153
O(1W)     3 2   43   6  24 2  2  5 4  1   0  0.686899  0.405180
0.707416 1.0000
  0.021421  0.015378  0.016562 -0.001050 -0.000565  0.001627
5.6712  0.0000  0.0000  0.0000 -0.1631 -0.0141  0.0000  0.0000
0.1315  0.0000
-0.0386  0.0000  0.0000 -0.0611  0.0000  0.0000  0.0000 -0.0182
0.0000  0.0000
 -0.0269  0.0000  0.0000  0.0000  0.0045  0.0000
N(1)      3 2   44   7  15 2  3  6 4  1   0  0.369895  0.823472
0.563121 1.0000
  0.016557  0.009136  0.013559  0.000201 -0.000775  0.000989
5.1519  0.0000  0.0000  0.0000 -0.0943  0.1166  0.0000  0.0000
0.0000  0.0000
-0.0742  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1282 -0.0124
0.0000  0.0000
  0.0000  0.0000  0.0000 -0.0427  0.0000  0.0000
N(2)      1 2   19   8  18 2  3  7 4  1   0  0.687138  0.387685
0.288961 1.0000
  0.023060  0.012717  0.018890  0.001857 -0.001754 -0.001044
4.9222  0.0000  0.0141  0.0079  0.0000  0.0079  0.0000  0.0000
0.0082 -0.0006
0.0000  0.0269 -0.0038  0.0000  0.0000  0.1569  0.0268  0.0102
0.0000  0.0000
  0.0096 -0.0041  0.0000  0.0000  0.0085  0.0003
N(3)      3 2   19   9  26 2  3  8 4  1   0  0.730030  0.185694
0.323025 1.0000
  0.028723  0.016910  0.024094  0.002079  0.000164 -0.000946
4.7634  0.0000  0.0000  0.0000  0.0231 -0.0055  0.0000  0.0000
0.0191  0.0000
0.1217  0.0000  0.0000  0.1198  0.0000  0.0000  0.0000 -0.0124
0.0000  0.0000
 -0.0095  0.0000  0.0000  0.0000  0.0140  0.0000
C(1)      1 2   11  10   7 2  4  9 4  1   0  0.393287  0.695204
0.564482 1.0000
  0.020809  0.010680  0.008252 -0.001387 -0.000210  0.000648
4.0926  0.0000  0.0715 -0.0210  0.0000 -0.1738  0.0000  0.0000
0.0722  0.0226
0.0000  0.0607 -0.0071  0.0000  0.0000  0.2513  0.0058  0.0057
0.0000  0.0000
  0.0226 -0.0073  0.0000  0.0000 -0.0311  0.0096
C(2)      1 2    1  11  10 2  4 10 4  1   0  0.425726  0.654561
0.482553 1.0000
  0.016985  0.010004  0.011300  0.000687  0.000281  0.000606
4.1676  0.0000 -0.0430  0.0469  0.0000 -0.1600  0.0000  0.0000
-0.0561 -0.0600
0.0000 -0.0235  0.0489  0.0000  0.0000  0.2154  0.0635  0.0074
0.0000  0.0000
 -0.0008 -0.0202  0.0000  0.0000  0.0122 -0.0092
C(3)      3 2   45  12  11 2  4 11 4  1   0  0.429500  0.757390
0.416505 1.0000
  0.019940  0.009848  0.013777 -0.000534  0.001522 -0.000417
3.9428  0.0000  0.0000  0.0000  0.0068 -0.0023  0.0000  0.0000
0.0044  0.0000
-0.0061  0.0000  0.0000 -0.2812  0.0000  0.0000  0.0000 -0.0696
0.0000  0.0000
  0.0156  0.0000  0.0000  0.0000  0.0480  0.0000
C(4)      1 2    7  13  30 2  4 12 4  1   0  0.371482  0.866680
0.470470 1.0000
  0.016498  0.011093  0.013087 -0.002716  0.000597  0.000225
4.0339  0.0000 -0.0294 -0.0011  0.0000  0.0272  0.0000  0.0000
-0.0322  0.0024
0.0000 -0.1400 -0.1912  0.0000  0.0000  0.1836 -0.0328  0.0336
0.0000  0.0000
 -0.0317  0.0750  0.0000  0.0000  0.0276  0.0319
C(5)      3 1   31  14  20 2  4 13 4  1   0  0.497667  0.965586
0.497549 1.0000
  0.016833  0.010695  0.015727 -0.001248 -0.000048  0.001285
3.9790  0.0000  0.0000  0.0000 -0.0110 -0.0010  0.0000  0.0000
0.0000  0.0000
0.2161  0.0000  0.0000  0.0000  0.0000  0.1846  0.0000  0.0553
0.0000  0.0000
  0.0000  0.0000 -0.0656  0.0000  0.0000  0.0000
C(6)      1 2    2  15   7 2  4 14 4  1   0  0.497968  0.901540
0.586558 1.0000
  0.016830  0.010905  0.013449 -0.000136  0.000323  0.001982
3.9572  0.0000  0.0708 -0.0273  0.0000 -0.2359  0.0000  0.0000
0.1061  0.0245
0.0000  0.0171 -0.0042  0.0000  0.0000  0.2706 -0.0080  0.0112
0.0000  0.0000
  0.0019 -0.0030  0.0000  0.0000 -0.0623  0.0101
C(7)      1 2    3  16   4 2  4 15 4  1   0  0.387596  0.626062
0.647340 1.0000
  0.018781  0.012883  0.010360 -0.000737 -0.000952  0.002169
4.0887  0.0000  0.0140  0.0286  0.0000 -0.2296  0.0000  0.0000
0.0596 -0.0714
0.0000  0.0037  0.0096  0.0000  0.0000  0.2736  0.0670  0.0084
0.0000  0.0000
  0.0143 -0.0161  0.0000  0.0000 -0.0085 -0.0453
C(8)      1 2    1  17  18 2  4 16 4  1   0  0.454196  0.512900
0.336155 1.0000
  0.019969  0.015337  0.014938  0.004424  0.001429  0.001268
4.0653  0.0000 -0.0142 -0.0027  0.0000  0.0324  0.0000  0.0000
-0.0477 -0.0029
0.0000 -0.1233 -0.1944  0.0000  0.0000  0.1553 -0.0478  0.0060
0.0000  0.0000
 -0.0283  0.0749  0.0000  0.0000  0.0254  0.0133
C(9)      1 2    8  18  17 2  4 17 4  1   0  0.509098  0.392578
0.297975 1.0000
  0.025787  0.014926  0.020391 -0.004396  0.004046 -0.005466
3.8671  0.0000 -0.0199  0.0110  0.0000  0.0163  0.0000  0.0000
-0.0337 -0.0059
0.0000 -0.1339 -0.1720  0.0000  0.0000  0.1776 -0.0445  0.0086
0.0000  0.0000
 -0.0279  0.0714  0.0000  0.0000  0.0321  0.0230
C(10)     1 2    9  19   8 2  4 18 4  1   0  0.779958  0.290778
0.296405 1.0000
  0.029421  0.020279  0.015750 -0.001562  0.000276 -0.003282
3.9256  0.0000  0.0053 -0.0089  0.0000 -0.2391  0.0000  0.0000
0.0027 -0.0077
0.0000  0.0168  0.0158  0.0000  0.0000  0.2880  0.0315  0.0121
0.0000  0.0000
  0.0149 -0.0275  0.0000  0.0000 -0.0062 -0.0002
C(11)     1 2    5  20  21 2  4 19 4  1   0  0.441196  1.096874
0.495309 1.0000
  0.015851  0.009721  0.015681  0.000636  0.001375 -0.000232
3.9491  0.0000 -0.0526  0.0037  0.0000  0.0464  0.0000  0.0000
-0.0694 -0.0014
0.0000 -0.1425 -0.1951  0.0000  0.0000  0.1916 -0.0303  0.0292
0.0000  0.0000
 -0.0480  0.0772  0.0000  0.0000  0.0415  0.0271
C(12)     3 1   20  21  40 2  4 20 4  1   0  0.563937  1.178125
0.542536 1.0000
  0.022920  0.012058  0.018692 -0.001316  0.000217 -0.000965
3.8158  0.0000  0.0000  0.0000  0.0101 -0.0042  0.0000  0.0000
0.0000  0.0000
0.2167  0.0000  0.0000  0.0000  0.0000  0.1682  0.0000  0.0262
0.0000  0.0000
  0.0000  0.0000 -0.0748  0.0000  0.0000  0.0000
H(4O)     3 2    5  22  20 2  5 21 4  1   0  0.330195  1.109910
0.381628 1.0000
  0.010069  0.015925  0.008122 -0.005761 -0.003916  0.003592
0.9359  0.0000  0.0000  0.0000  0.2069  0.0951  0.0000  0.0000
0.0000  0.0000
0.0171  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0278
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W)     3 2    6  23  24 2  5 22 4  1   0  0.582920  0.438090
0.692953 1.0000
  0.008193  0.019499  0.024665  0.001926 -0.001630  0.003594
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2W)     3 2    6  24  23 2  5 22 4  1   0  0.668224  0.333726
0.742580 1.0000
  0.018128  0.016539  0.024915 -0.003213  0.002761  0.011199
1.1644  0.0000  0.0000  0.0000  0.2728  0.1404  0.0000  0.0000
0.0000  0.0000
0.0344  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0104
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2)      3 2    8  25  19 2  5 23 4  1   0  0.745159  0.465706
0.275482 1.0000
  0.029066  0.012764  0.035937 -0.004553  0.007870  0.002447
0.9331  0.0000  0.0000  0.0000  0.1898  0.0846  0.0000  0.0000
0.0000  0.0000
0.0269  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0118
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(31N)    3 2    9  26  19 2  5 24 4  1   0  0.611471  0.173449
0.340477 1.0000
  0.009179  0.015985  0.022732  0.002001  0.003809  0.001719
0.8268  0.0000  0.0000  0.0000  0.2050  0.1073  0.0000  0.0000
0.0000  0.0000
0.0459  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0219
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(32N)    3 2    9  27  19 2  5 24 4  1   0  0.808945  0.114811
0.326252 1.0000
  0.008377  0.011424  0.022974  0.001751  0.000942  0.001961
0.8268  0.0000  0.0000  0.0000  0.2050  0.1073  0.0000  0.0000
0.0000  0.0000
0.0459  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0219
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3A)     3 2   12  28  11 2  5 25 4  1   0  0.348852  0.738038
0.361917 1.0000
  0.026753  0.017351  0.011385  0.002007 -0.007287 -0.002832
0.9930  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(3B)     3 2   12  29  11 2  5 25 4  1   0  0.554500  0.770288
0.391031 1.0000
  0.018969  0.018616  0.018410 -0.001733  0.008060  0.000931
0.9930  0.0000  0.0000  0.0000  0.1444  0.0627  0.0000  0.0000
0.0000  0.0000
0.0158  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0004
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(4A)     3 2   13  30   7 2  5 26 4  1   0  0.255405  0.901959
0.447815 1.0000
  0.014727  0.015960  0.018293  0.003139 -0.005293 -0.000925
0.9864  0.0000  0.0000  0.0000  0.1346  0.0628  0.0000  0.0000
0.0000  0.0000
0.0189  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0043
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(5)      3 2   14  31  20 2  5 27 4  1   0  0.614901  0.953104
0.463279 1.0000
  0.013569  0.018653  0.018743  0.002519  0.005659  0.000362
1.0248  0.0000  0.0000  0.0000  0.1501  0.0739  0.0000  0.0000
0.0000  0.0000
0.0224  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0010
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8A)     3 2   17  32   1 2  5 28 4  1   0  0.329459  0.528410
0.317070 1.0000
  0.018618  0.022720  0.019732  0.010760 -0.004849 -0.003243
0.9323  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(8B)     3 2   17  33   1 2  5 28 4  1   0  0.531500  0.582609
0.310904 1.0000
  0.029433  0.013392  0.017157 -0.001052  0.005634  0.001953
0.9323  0.0000  0.0000  0.0000  0.1451  0.0700  0.0000  0.0000
0.0000  0.0000
0.0256  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0014
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9A)     3 2   18  34   8 2  5 29 4  1   0  0.472235  0.318160
0.342950 1.0000
  0.021013  0.013694  0.075853  0.001367  0.015063  0.008848
1.0264  0.0000  0.0000  0.0000  0.1508  0.0758  0.0000  0.0000
0.0000  0.0000
0.0308  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0119
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9B)     3 2   18  35   8 2  5 29 4  1   0  0.453244  0.376510
0.235155 1.0000
  0.037640  0.048550  0.044349  0.028202 -0.026649 -0.036564
1.0264  0.0000  0.0000  0.0000  0.1508  0.0758  0.0000  0.0000
0.0000  0.0000
0.0308  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0119
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10)     3 2   19  36   9 2  5 30 4  1   0  0.908071  0.299680
0.277837 1.0000
  0.009109  0.027188  0.033471 -0.000328  0.006225 -0.000130
0.8455  0.0000  0.0000  0.0000  0.1625  0.0745  0.0000  0.0000
0.0000  0.0000
0.0222  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0013
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(11)     3 2   20  37   5 2  5 31 4  1   0  0.322047  1.103314
0.525655 1.0000
  0.010577  0.018308  0.014852  0.001277  0.003357  0.000843
1.0090  0.0000  0.0000  0.0000  0.1399  0.0689  0.0000  0.0000
0.0000  0.0000
0.0201  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0006
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12A)    3 2   21  38  20 2  5 32 4  1   0  0.680469  1.174411
0.508459 1.0000
  0.014261  0.028166  0.020465 -0.006916  0.000651  0.000285
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12B)    3 2   21  39  20 2  5 32 4  1   0  0.580183  1.143469
0.609308 1.0000
  0.026784  0.023798  0.010174 -0.004136 -0.005729  0.002189
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12C)    3 2   21  40  20 2  5 32 4  1   0  0.516456  1.267632
0.543894 1.0000
  0.030473  0.010150  0.028604  0.000482 -0.006383 -0.002459
1.0140  0.0000  0.0000  0.0000  0.1512  0.0630  0.0000  0.0000
0.0000  0.0000
0.0162  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0038
0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  0.999282  0.926391  0.926391  0.926391  0.926391  0.926391
  2  1.003017  1.109004  1.109004  1.109004  1.109004  1.109004
  2  0.989501  1.078251  1.078251  1.078251  1.078251  1.078251
  2  1.001632  1.113461  1.113461  1.113461  1.113461  1.113461
  2  1.023969  0.927043  0.927043  0.927043  0.927043  0.927043
  3  0.998012  1.047519  1.047519  1.047519  1.047519  1.047519
  3  1.010638  1.018729  1.018729  1.018729  1.018729  1.018729
  3  1.016635  0.987560  0.987560  0.987560  0.987560  0.987560
  4  1.008547  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.001039  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.012370  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.004739  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.010663  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020050  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000202  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.000930  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.009768  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.020885  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.008269  1.000000  1.000000  1.000000  1.000000  1.000000
  4  1.018393  1.000000  1.000000  1.000000  1.000000  1.000000
  5  1.119673  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.043006  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.137822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.160632  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.127115  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.133107  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.112970  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.148822  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113134  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.176949  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.113812  1.200000  1.200000  1.200000  1.200000  1.200000
  5  1.114404  1.200000  1.200000  1.200000  1.200000  1.200000
0.0000E+00 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
0.0000E+00
 0.0000E+00
 0.670894E+00

;

_refine_diff_density_max         0.56
_refine_diff_density_min         -0.44
_refine_diff_density_rms         0.096
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.048
_refine_ls_abs_structure_Flack   -0.20(14)
_refine_ls_abs_structure_details 
;
Flack x determined using 1233 quotients 
[(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta 
Cryst. B69 (2013) 249-259). 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.084
_refine_ls_weighting_details     
;
calc w2 = 1/[s²(Fo²)] 
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
'Aspherical scattering factors were used in refinement'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                3365
_reflns_number_total             4143
_reflns_threshold_expression     'I > 2σ(I)'
_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 -X,1/2+Y,1/2-Z
4 1/2+X,1/2-Y,-Z

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_symmetry_multiplicity
S(1) S 0.46876(7) 0.50646(5) 0.45451(4) 0.014 Uani 1 4
O(1) O 0.5792(2) 0.90572(14) 0.65175(11) 0.019 Uani 1 4
O(2) O 0.3526(2) 0.67942(14) 0.71631(12) 0.018 Uani 1 4
O(3) O 0.4210(2) 0.51430(14) 0.63935(11) 0.017 Uani 1 4
O(4) O 0.4310(2) 1.13640(13) 0.40665(11) 0.018 Uani 1 4
O(1W) O 0.6869(2) 0.40518(14) 0.70742(11) 0.018 Uani 1 4
N(1) N 0.3699(2) 0.82347(16) 0.56312(13) 0.013 Uani 1 4
N(2) N 0.6871(3) 0.38769(17) 0.28896(14) 0.018 Uani 1 4
N(3) N 0.7300(3) 0.18569(19) 0.32302(15) 0.023 Uani 1 4
C(1) C 0.3933(3) 0.69520(18) 0.56448(15) 0.013 Uani 1 4
C(2) C 0.4257(3) 0.65456(19) 0.48255(16) 0.013 Uani 1 4
C(3) C 0.4295(3) 0.75739(18) 0.41650(16) 0.015 Uani 1 4
C(4) C 0.3715(3) 0.86668(19) 0.47047(15) 0.014 Uani 1 4
C(5) C 0.4977(3) 0.96559(18) 0.49755(16) 0.014 Uani 1 4
C(6) C 0.4980(3) 0.90154(19) 0.58656(16) 0.014 Uani 1 4
C(7) C 0.3876(3) 0.6261(2) 0.64734(16) 0.014 Uani 1 4
C(8) C 0.4542(3) 0.5129(2) 0.33616(15) 0.017 Uani 1 4
C(9) C 0.5091(3) 0.3926(2) 0.29798(17) 0.02 Uani 1 4
C(10) C 0.7800(3) 0.2908(2) 0.29641(17) 0.022 Uani 1 4
C(11) C 0.4412(3) 1.09687(19) 0.49531(15) 0.014 Uani 1 4
C(12) C 0.5639(3) 1.17813(18) 0.54254(18) 0.018 Uani 1 4
H(4O) H 0.3302 1.1099 0.3816 0.011 Uani 1 4
H(1W) H 0.5829 0.4381 0.6929 0.017 Uani 1 4
H(2W) H 0.6682 0.3337 0.7426 0.02 Uani 1 4
H(2) H 0.7452 0.4657 0.2755 0.026 Uani 1 4
H(31N) H 0.6115 0.1734 0.3405 0.016 Uani 1 4
H(32N) H 0.8089 0.1148 0.3262 0.014 Uani 1 4
H(3A) H 0.3489 0.7380 0.3619 0.018 Uani 1 4
H(3B) H 0.5545 0.7703 0.3910 0.019 Uani 1 4
H(4A) H 0.2554 0.9020 0.4478 0.016 Uani 1 4
H(5) H 0.6149 0.9531 0.4633 0.017 Uani 1 4
H(8A) H 0.3295 0.5284 0.3171 0.02 Uani 1 4
H(8B) H 0.5315 0.5826 0.3109 0.02 Uani 1 4
H(9A) H 0.4722 0.3182 0.3429 0.037 Uani 1 4
H(9B) H 0.4532 0.3765 0.2352 0.044 Uani 1 4
H(10) H 0.9081 0.2997 0.2778 0.023 Uani 1 4
H(11) H 0.3220 1.1033 0.5257 0.015 Uani 1 4
H(12A) H 0.6805 1.1744 0.5085 0.021 Uani 1 4
H(12B) H 0.5802 1.1435 0.6093 0.02 Uani 1 4
H(12C) H 0.5165 1.2676 0.5439 0.023 Uani 1 4


loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) DUM1 Z S(1) C(2) Y
O(1) C(6) Z O(1) N(1) Y
O(2) C(7) X O(2) O(3) Y
O(3) C(7) X O(3) O(2) Y
O(4) C(11) X O(4) H(4O) Y
O(1W) DUM2 Z O(1W) H(2W) Y
N(1) DUM3 Z N(1) C(6) Y
N(2) C(10) X N(2) C(9) Y
N(3) C(10) Z N(3) H(31N) Y
C(1) C(2) X C(1) N(1) Y
C(2) S(1) X C(2) C(1) Y
C(3) DUM4 Z C(3) C(2) Y
C(4) N(1) X C(4) H(4A) Y
C(5) H(5) Z C(5) C(11) X
C(6) O(1) X C(6) N(1) Y
C(7) O(2) X C(7) O(3) Y
C(8) S(1) X C(8) C(9) Y
C(9) N(2) X C(9) C(8) Y
C(10) N(3) X C(10) N(2) Y
C(11) O(4) X C(11) C(12) Y
C(12) C(11) Z C(12) H(12C) X
H(4O) O(4) Z H(4O) C(11) Y
H(1W) O(1W) Z H(1W) H(2W) Y
H(2W) O(1W) Z H(2W) H(1W) Y
H(2) N(2) Z H(2) C(10) Y
H(31N) N(3) Z H(31N) C(10) Y
H(32N) N(3) Z H(32N) C(10) Y
H(3A) C(3) Z H(3A) C(2) Y
H(3B) C(3) Z H(3B) C(2) Y
H(4A) C(4) Z H(4A) N(1) Y
H(5) C(5) Z H(5) C(11) Y
H(8A) C(8) Z H(8A) S(1) Y
H(8B) C(8) Z H(8B) S(1) Y
H(9A) C(9) Z H(9A) N(2) Y
H(9B) C(9) Z H(9B) N(2) Y
H(10) C(10) Z H(10) N(3) Y
H(11) C(11) Z H(11) O(4) Y
H(12A) C(12) Z H(12A) C(11) Y
H(12B) C(12) Z H(12B) C(11) Y
H(12C) C(12) Z H(12C) C(11) Y

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(2) 1.732(2) 1_555 1_555 yes
O(1) C(6) 1.199(3) 1_555 1_555 yes
O(2) C(7) 1.243(3) 1_555 1_555 yes
O(3) C(7) 1.274(3) 1_555 1_555 yes
O(4) C(11) 1.427(3) 1_555 1_555 yes
O(4) H(4O) 0.9546 1_555 1_555 yes
O(1W) H(1W) 0.9509 1_555 1_555 yes
O(1W) H(2W) 0.9692 1_555 1_555 yes
N(1) C(1) 1.434(3) 1_555 1_555 yes
N(1) C(6) 1.405(3) 1_555 1_555 yes
N(2) C(10) 1.320(3) 1_555 1_555 yes
N(2) H(2) 1.0073 1_555 1_555 yes
N(3) C(10) 1.299(3) 1_555 1_555 yes
C(1) C(2) 1.358(3) 1_555 1_555 yes
C(1) C(7) 1.482(3) 1_555 1_555 yes
C(2) C(3) 1.523(3) 1_555 1_555 yes
C(3) H(3A) 1.0852 1_555 1_555 yes
C(4) H(4A) 1.0831 1_555 1_555 yes
C(5) C(6) 1.535(3) 1_555 1_555 yes
C(5) C(11) 1.527(3) 1_555 1_555 yes
C(8) C(9) 1.523(3) 1_555 1_555 yes
C(8) H(8A) 1.0744 1_555 1_555 yes
C(8) H(8B) 1.0700 1_555 1_555 yes
C(9) H(9B) 1.0786 1_555 1_555 yes
C(10) H(10) 1.0895 1_555 1_555 yes
C(11) C(12) 1.529(3) 1_555 1_555 yes
C(11) H(11) 1.0812 1_555 1_555 yes
C(12) H(12A) 1.0866 1_555 1_555 yes
C(12) H(12C) 1.0652 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) N(1) C(6) 120.48(19) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 109.96(19) 1_555 1_555 1_555 yes
N(1) C(1) C(7) 121.4(2) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 128.6(2) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 125.62(18) 1_555 1_555 1_555 yes
S(1) C(2) C(3) 122.71(17) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 111.59(19) 1_555 1_555 1_555 yes
C(6) C(5) C(11) 117.4(2) 1_555 1_555 1_555 yes
O(1) C(6) N(1) 130.5(2) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 136.1(2) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 93.28(18) 1_555 1_555 1_555 yes
O(2) C(7) O(3) 126.4(2) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 119.2(2) 1_555 1_555 1_555 yes
O(3) C(7) C(1) 114.4(2) 1_555 1_555 1_555 yes
N(2) C(10) N(3) 125.1(3) 1_555 1_555 1_555 yes
O(4) C(11) C(5) 109.35(18) 1_555 1_555 1_555 yes
O(4) C(11) C(12) 107.85(19) 1_555 1_555 1_555 yes
C(5) C(11) C(12) 110.61(19) 1_555 1_555 1_555 yes




_chemical_name_systematic        'Imipenem monohydrate'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_disordered_NHC
_database_code_depnum_ccdc_archive 'CCDC 2014122'
loop_
_audit_author_name
_audit_author_address
'Birger Dittrich'
;Novartis Pharma, Basel, Switzerland
Germany
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-2-one
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 N2 O0.88'
_chemical_formula_weight         402.70

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                   19.2433(19)
_cell_length_b                   6.5415(7)
_cell_length_c                   20.661(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.965(6)
_cell_angle_gamma                90
_cell_volume                     2459.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.17

_exptl_crystal_description       cube
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker D8 diffractometer with APEX II Area Detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83628
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.760
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6124
_reflns_number_gt                4780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'The refinement made use of aspherical scattering factors'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+1.2913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6124
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 0.55476(6) 0.23226(16) 0.26756(6) 0.0257(4) Uani 0.883(3) 1 d . . P . .
N1 N 0.55789(6) 0.59307(17) 0.27203(6) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.45715(6) 0.44354(17) 0.27240(6) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.52672(7) 0.4026(2) 0.27029(7) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.44657(8) 0.6546(2) 0.27427(8) 0.0284(4) Uani 1 1 d . . . . .
H2 H 0.403095 0.720816 0.275520 0.034 Uiso 1 1 calc R U . . .
C3 C 0.50851(8) 0.7466(2) 0.27397(8) 0.0270(4) Uani 1 1 d . . . . .
H3 H 0.517177 0.889715 0.274912 0.032 Uiso 1 1 calc R U . . .
C4 C 0.40293(7) 0.2915(2) 0.26941(7) 0.0217(3) Uani 1 1 d . . . . .
C5 C 0.36367(7) 0.2055(2) 0.20598(8) 0.0263(3) Uani 1 1 d . . . . .
C6 C 0.30841(8) 0.0661(2) 0.20461(9) 0.0335(4) Uani 1 1 d . . . . .
H6 H 0.280704 0.005024 0.162387 0.040 Uiso 1 1 calc R U . . .
C7 C 0.29322(8) 0.0151(2) 0.26337(10) 0.0368(4) Uani 1 1 d . . . . .
H7 H 0.254255 -0.076858 0.261044 0.044 Uiso 1 1 calc R U . . .
C8 C 0.33452(8) 0.0973(3) 0.32568(9) 0.0358(4) Uani 1 1 d . . . . .
H8 H 0.324379 0.058360 0.366007 0.043 Uiso 1 1 calc R U . . .
C9 C 0.39061(8) 0.2359(2) 0.33019(8) 0.0286(3) Uani 1 1 d . . . . .
C10 C 0.37944(8) 0.2612(3) 0.14128(8) 0.0341(4) Uani 1 1 d . . . . .
H10 H 0.428197 0.331599 0.154958 0.041 Uiso 1 1 calc R U . . .
C11 C 0.38477(13) 0.0736(4) 0.09943(11) 0.0583(6) Uani 1 1 d . . . . .
H11A H 0.336430 0.008309 0.081610 0.087 Uiso 1 1 calc R U . . .
H11B H 0.420092 -0.023323 0.128586 0.087 Uiso 1 1 calc R U . . .
H11C H 0.401210 0.115037 0.061195 0.087 Uiso 1 1 calc R U . . .
C12 C 0.32252(13) 0.4102(4) 0.09789(11) 0.0607(6) Uani 1 1 d . . . . .
H12A H 0.334388 0.444422 0.056509 0.091 Uiso 1 1 calc R U . . .
H12B H 0.322790 0.534923 0.124231 0.091 Uiso 1 1 calc R U . . .
H12C H 0.273722 0.347088 0.084990 0.091 Uiso 1 1 calc R U . . .
C16 C 0.62908(7) 0.62199(19) 0.26528(7) 0.0185(3) Uani 1 1 d . . . . .
C17 C 0.63427(7) 0.6349(2) 0.19932(7) 0.0213(3) Uani 1 1 d . . . . .
C18 C 0.70415(8) 0.6491(2) 0.19393(7) 0.0249(3) Uani 1 1 d . . . . .
H18 H 0.709446 0.656591 0.149847 0.030 Uiso 1 1 calc R U . . .
C19 C 0.76641(8) 0.6525(2) 0.25145(8) 0.0258(3) Uani 1 1 d . . . . .
H19 H 0.813840 0.659518 0.246731 0.031 Uiso 1 1 calc R U . . .
C20 C 0.75889(7) 0.6456(2) 0.31590(7) 0.0241(3) Uani 1 1 d . . . . .
H20 H 0.801639 0.651253 0.355167 0.029 Uiso 1 1 calc R U . . .
C21 C 0.69053(7) 0.6306(2) 0.32450(7) 0.0210(3) Uani 1 1 d . . . . .
C22 C 0.56643(8) 0.6313(2) 0.13612(7) 0.0251(3) Uani 1 1 d . . . . .
H22 H 0.522852 0.647238 0.151979 0.030 Uiso 1 1 calc R U . . .
C23 C 0.55848(10) 0.4266(3) 0.09956(9) 0.0404(4) Uani 1 1 d . . . . .
H23A H 0.511311 0.422089 0.062446 0.061 Uiso 1 1 calc R U . . .
H23B H 0.560394 0.316101 0.132115 0.061 Uiso 1 1 calc R U . . .
H23C H 0.598625 0.409727 0.080547 0.061 Uiso 1 1 calc R U . . .
C24 C 0.56490(10) 0.8087(3) 0.08790(9) 0.0435(5) Uani 1 1 d . . . . .
H24A H 0.606258 0.796149 0.070296 0.065 Uiso 1 1 calc R U . . .
H24B H 0.568827 0.938101 0.112747 0.065 Uiso 1 1 calc R U . . .
H24C H 0.518645 0.806035 0.049627 0.065 Uiso 1 1 calc R U . . .
C13A C 0.44068(15) 0.3074(4) 0.39903(14) 0.0348(6) Uani 0.883(3) 1 d . . P A 1
H13A H 0.458461 0.447152 0.392586 0.042 Uiso 0.883(3) 1 calc R U P A 1
C14A C 0.40349(14) 0.3234(5) 0.45386(12) 0.0583(7) Uani 0.883(3) 1 d . . P A 1
H14A H 0.360619 0.413504 0.437673 0.087 Uiso 0.883(3) 1 calc R U P A 1
H14B H 0.438282 0.379742 0.495903 0.087 Uiso 0.883(3) 1 calc R U P A 1
H14C H 0.387715 0.187286 0.463196 0.087 Uiso 0.883(3) 1 calc R U P A 1
C15A C 0.50816(12) 0.1681(4) 0.42395(12) 0.0490(6) Uani 0.883(3) 1 d . . P A 1
H15A H 0.492391 0.028144 0.428782 0.074 Uiso 0.883(3) 1 calc R U P A 1
H15B H 0.540602 0.216962 0.468323 0.074 Uiso 0.883(3) 1 calc R U P A 1
H15C H 0.534647 0.170217 0.390673 0.074 Uiso 0.883(3) 1 calc R U P A 1
C25A C 0.6832(3) 0.6185(10) 0.39634(18) 0.0245(7) Uani 0.883(3) 1 d . . P A 1
H25A H 0.631005 0.650198 0.391888 0.029 Uiso 0.883(3) 1 calc R U P A 1
C26A C 0.73161(15) 0.7727(4) 0.44520(11) 0.0469(6) Uani 0.883(3) 1 d . . P A 1
H26A H 0.783326 0.741410 0.452099 0.070 Uiso 0.883(3) 1 calc R U P A 1
H26B H 0.722608 0.766188 0.489197 0.070 Uiso 0.883(3) 1 calc R U P A 1
H26C H 0.720235 0.910361 0.425937 0.070 Uiso 0.883(3) 1 calc R U P A 1
C27A C 0.69963(13) 0.4018(3) 0.42451(11) 0.0358(5) Uani 0.883(3) 1 d . . P A 1
H27A H 0.668096 0.304806 0.391825 0.054 Uiso 0.883(3) 1 calc R U P A 1
H27B H 0.690052 0.392150 0.468190 0.054 Uiso 0.883(3) 1 calc R U P A 1
H27C H 0.751291 0.369238 0.431616 0.054 Uiso 0.883(3) 1 calc R U P A 1
C13B C 0.4331(14) 0.375(3) 0.3952(13) 0.0348(6) Uani 0.117(3) 1 d . . P A 2
H13B H 0.471487 0.460520 0.385292 0.042 Uiso 0.117(3) 1 calc R U P A 2
C14B C 0.3811(12) 0.509(5) 0.4210(12) 0.083(9) Uani 0.117(3) 1 d . . P A 2
H14D H 0.362878 0.623423 0.389208 0.125 Uiso 0.117(3) 1 calc R U P A 2
H14E H 0.408093 0.562935 0.466507 0.125 Uiso 0.117(3) 1 calc R U P A 2
H14F H 0.339576 0.426798 0.423419 0.125 Uiso 0.117(3) 1 calc R U P A 2
C15B C 0.4696(17) 0.192(6) 0.4452(15) 0.122(14) Uani 0.117(3) 1 d . . P A 2
H15D H 0.472323 0.071187 0.418229 0.183 Uiso 0.117(3) 1 calc R U P A 2
H15E H 0.439871 0.161461 0.474478 0.183 Uiso 0.117(3) 1 calc R U P A 2
H15F H 0.519263 0.231765 0.473733 0.183 Uiso 0.117(3) 1 calc R U P A 2
C25B C 0.682(3) 0.626(9) 0.385(2) 0.0245(7) Uani 0.117(3) 1 d . . P A 2
H25B H 0.630280 0.577228 0.377426 0.029 Uiso 0.117(3) 1 calc R U P A 2
C26B C 0.6880(11) 0.862(4) 0.4172(10) 0.059(5) Uani 0.117(3) 1 d . . P A 2
H26D H 0.653756 0.952317 0.384146 0.088 Uiso 0.117(3) 1 calc R U P A 2
H26E H 0.738263 0.912226 0.426982 0.088 Uiso 0.117(3) 1 calc R U P A 2
H26F H 0.675629 0.858582 0.459669 0.088 Uiso 0.117(3) 1 calc R U P A 2
C27B C 0.7322(15) 0.495(4) 0.4413(11) 0.069(6) Uani 0.117(3) 1 d . . P A 2
H27D H 0.720851 0.350474 0.431029 0.104 Uiso 0.117(3) 1 calc R U P A 2
H27E H 0.725137 0.529630 0.484936 0.104 Uiso 0.117(3) 1 calc R U P A 2
H27F H 0.783383 0.521646 0.444593 0.104 Uiso 0.117(3) 1 calc R U P A 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
O1 C1 1.2475(17) . ?
N1 C1 1.3779(17) . ?
N1 C3 1.3922(17) . ?
N1 C16 1.4339(15) . ?
N2 C1 1.3798(16) . ?
N2 C2 1.3977(18) . ?
N2 C4 1.4282(17) . ?
C2 C3 1.337(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.3996(19) . ?
C4 C5 1.400(2) . ?
C5 C6 1.394(2) . ?
C5 C10 1.508(2) . ?
C6 C7 1.379(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(2) . ?
C8 H8 0.9500 . ?
C9 C13A 1.510(3) . ?
C9 C13B 1.61(3) . ?
C10 C12 1.521(3) . ?
C10 C11 1.524(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 C21 1.3993(18) . ?
C16 C17 1.4010(18) . ?
C17 C18 1.3882(18) . ?
C17 C22 1.5172(19) . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3870(18) . ?
C20 H20 0.9500 . ?
C21 C25B 1.31(4) . ?
C21 C25A 1.538(4) . ?
C22 C23 1.520(2) . ?
C22 C24 1.524(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13A C14A 1.528(3) . ?
C13A C15A 1.532(3) . ?
C13A H13A 1.0000 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C25A C26A 1.515(6) . ?
C25A C27A 1.526(6) . ?
C25A H25A 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C13B C14B 1.55(3) . ?
C13B C15B 1.59(3) . ?
C13B H13B 1.0000 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C25B C27B 1.52(5) . ?
C25B C26B 1.67(6) . ?
C25B H25B 1.0000 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 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
C1 N1 C3 110.95(10) . . ?
C1 N1 C16 122.56(10) . . ?
C3 N1 C16 126.18(11) . . ?
C1 N2 C2 110.11(11) . . ?
C1 N2 C4 124.50(11) . . ?
C2 N2 C4 125.31(11) . . ?
O1 C1 N1 128.17(11) . . ?
O1 C1 N2 127.80(12) . . ?
N1 C1 N2 104.04(11) . . ?
C3 C2 N2 107.85(12) . . ?
C3 C2 H2 126.1 . . ?
N2 C2 H2 126.1 . . ?
C2 C3 N1 107.04(12) . . ?
C2 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C9 C4 C5 122.57(13) . . ?
C9 C4 N2 118.46(12) . . ?
C5 C4 N2 118.97(12) . . ?
C6 C5 C4 117.23(14) . . ?
C6 C5 C10 120.78(14) . . ?
C4 C5 C10 121.99(13) . . ?
C7 C6 C5 121.27(15) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.22(14) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 120.99(15) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.63(14) . . ?
C8 C9 C13A 120.62(16) . . ?
C4 C9 C13A 121.50(15) . . ?
C8 C9 C13B 126.7(9) . . ?
C4 C9 C13B 114.5(9) . . ?
C5 C10 C12 111.30(14) . . ?
C5 C10 C11 112.23(15) . . ?
C12 C10 C11 110.48(16) . . ?
C5 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C16 C17 122.76(11) . . ?
C21 C16 N1 118.87(11) . . ?
C17 C16 N1 118.35(11) . . ?
C18 C17 C16 117.34(12) . . ?
C18 C17 C22 121.13(12) . . ?
C16 C17 C22 121.53(11) . . ?
C19 C18 C17 121.46(12) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 119.47(12) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.66(13) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C25B C21 C20 123(2) . . ?
C25B C21 C16 120(2) . . ?
C20 C21 C16 117.25(12) . . ?
C20 C21 C25A 121.0(3) . . ?
C16 C21 C25A 121.7(3) . . ?
C17 C22 C23 111.15(12) . . ?
C17 C22 C24 112.29(12) . . ?
C23 C22 C24 111.62(13) . . ?
C17 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C13A C14A 114.2(2) . . ?
C9 C13A C15A 110.13(19) . . ?
C14A C13A C15A 110.0(2) . . ?
C9 C13A H13A 107.4 . . ?
C14A C13A H13A 107.4 . . ?
C15A C13A H13A 107.4 . . ?
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 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C26A C25A C27A 111.0(3) . . ?
C26A C25A C21 112.3(4) . . ?
C27A C25A C21 110.1(4) . . ?
C26A C25A H25A 107.8 . . ?
C27A C25A H25A 107.8 . . ?
C21 C25A H25A 107.8 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C14B C13B C15B 114(2) . . ?
C14B C13B C9 113.5(18) . . ?
C15B C13B C9 96.6(19) . . ?
C14B C13B H13B 110.8 . . ?
C15B C13B H13B 110.8 . . ?
C9 C13B H13B 110.8 . . ?
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 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C21 C25B C27B 120(4) . . ?
C21 C25B C26B 110(3) . . ?
C27B C25B C26B 105(3) . . ?
C21 C25B H25B 107.0 . . ?
C27B C25B H25B 107.0 . . ?
C26B C25B H25B 107.0 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.043

