# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_25
_database_code_depnum_ccdc_archive 'CCDC 1833189'
_audit_update_record             
;
2018-03-28 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
#============================================================================== 
_audit_creation_date             2018-03-21
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 014djd16
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   20.7206(4)
_cell_length_b                   9.8606(2)
_cell_length_c                   6.34860(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1297.13(4)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2 '
_symmetry_space_group_name_Hall  'P 2 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x,-y,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C13 H18 N2 S1 
# Dc =      1.20 Fooo =    504.00 Mu =     20.03 M =    234.37
# Found Formula = C13 H18 N2 S1 
# Dc =      1.20 FOOO =    504.00 Mu =     20.03 M =    234.37

_chemical_formula_sum            'C13 H18 N2 S1'
_chemical_formula_moiety         'C13 H18 N2 S1'
_chemical_compound_source        ?
_chemical_formula_weight         234.37


_cell_measurement_reflns_used    14563
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    2.003

# Sheldrick geometric approximatio 0.67 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.74
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            26964
_reflns_number_total             2686
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections without Friedels Law is 2686 
# Number of reflections with Friedels Law is 1582 
# Theoretical number of reflections is about 1356 


_diffrn_reflns_theta_min         4.267
_diffrn_reflns_theta_max         76.118
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        76.118
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              -25
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.34
_refine_diff_density_max         0.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2686
_refine_ls_number_restraints     8
_refine_ls_number_parameters     155
_oxford_refine_ls_R_factor_ref   0.0378
_refine_ls_wR_factor_ref         0.1075
_refine_ls_goodness_of_fit_ref   0.9904
_refine_ls_shift/su_max          0.0015972
_refine_ls_shift/su_mean         0.0000393


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2686
_refine_ls_R_factor_all          0.0378
_refine_ls_wR_factor_all         0.1075

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2630
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_gt          0.1067

_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_abs_structure_details 'Flack (1983), 1104 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 0.48P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.649650(18) 0.24712(6) 1.19449(6) 0.0382 1.0000 Uani . . . . . .
C2 C 0.61430(8) 0.2569(3) 0.9323(2) 0.0356 1.0000 Uani D . . . . .
C3 C 0.54144(7) 0.2406(2) 0.9709(2) 0.0326 1.0000 Uani D . . . . .
C4 C 0.50212(7) 0.2468(2) 0.7747(2) 0.0278 1.0000 Uani D . . . . .
N5 N 0.48448(7) 0.36224(16) 0.6820(3) 0.0300 1.0000 Uani D . . . . .
C6 C 0.45009(8) 0.32533(19) 0.5031(3) 0.0295 1.0000 Uani D . . . . .
C7 C 0.42015(9) 0.4041(2) 0.3482(4) 0.0375 1.0000 Uani . . . . . .
C8 C 0.38840(9) 0.3349(3) 0.1907(4) 0.0464 1.0000 Uani . . . . . .
C9 C 0.38591(9) 0.1943(3) 0.1845(4) 0.0476 1.0000 Uani . . . . . .
C10 C 0.41556(9) 0.1154(2) 0.3364(4) 0.0376 1.0000 Uani . . . . . .
C11 C 0.44793(8) 0.1840(2) 0.4975(3) 0.0286 1.0000 Uani D . . . . .
N12 N 0.48148(7) 0.13662(16) 0.6719(3) 0.0291 1.0000 Uani D . . . . .
C13 C 0.64026(11) 0.1505(4) 0.7835(4) 0.0634 1.0000 Uani . . . . . .
C14 C 0.73524(10) 0.2777(3) 1.1503(4) 0.0570 1.0000 Uani . . . . . .
C15 C 0.77450(10) 0.2159(3) 1.3298(4) 0.0564 1.0000 Uani . . . . . .
C16 C 0.77107(12) 0.0651(3) 1.3421(5) 0.0665 1.0000 Uani . . . . . .
H21 H 0.6224 0.3487 0.8717 0.0423 1.0000 Uiso R . . . . .
H32 H 0.5279 0.3116 1.0674 0.0402 1.0000 Uiso R . . . . .
H31 H 0.5342 0.1512 1.0332 0.0396 1.0000 Uiso R . . . . .
H71 H 0.4223 0.4992 0.3527 0.0439 1.0000 Uiso R . . . . .
H81 H 0.3684 0.3849 0.0839 0.0560 1.0000 Uiso R . . . . .
H91 H 0.3639 0.1508 0.0728 0.0579 1.0000 Uiso R . . . . .
H101 H 0.4136 0.0199 0.3350 0.0449 1.0000 Uiso R . . . . .
H131 H 0.6210 0.1605 0.6431 0.0943 1.0000 Uiso R . . . . .
H132 H 0.6867 0.1541 0.7698 0.0946 1.0000 Uiso R . . . . .
H133 H 0.6292 0.0594 0.8389 0.0957 1.0000 Uiso R . . . . .
H141 H 0.7428 0.3759 1.1413 0.0689 1.0000 Uiso R . . . . .
H142 H 0.7469 0.2312 1.0168 0.0670 1.0000 Uiso R . . . . .
H151 H 0.8188 0.2443 1.3120 0.0686 1.0000 Uiso R . . . . .
H152 H 0.7584 0.2558 1.4568 0.0677 1.0000 Uiso R . . . . .
H162 H 0.7974 0.0321 1.4556 0.1003 1.0000 Uiso R . . . . .
H163 H 0.7854 0.0248 1.2127 0.1003 1.0000 Uiso R . . . . .
H161 H 0.7267 0.0349 1.3683 0.0997 1.0000 Uiso R . . . . .
H51 H 0.4953(15) 0.4425(18) 0.712(4) 0.035(2) 0.62(3) Uiso D . P 1 1 .
H121 H 0.489(2) 0.053(2) 0.700(6) 0.034(2) 0.38(3) Uiso D . P 1 2 .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0233(2) 0.0618(3) 0.0295(2) -0.0006(3) -0.00364(13) 0.0008(2)
C2 0.0231(7) 0.0560(10) 0.0278(7) 0.0049(10) -0.0028(6) -0.0021(9)
C3 0.0232(7) 0.0466(9) 0.0279(7) 0.0021(9) 0.0010(5) 0.0009(8)
C4 0.0193(6) 0.0361(7) 0.0280(7) 0.0001(9) 0.0022(5) 0.0006(7)
N5 0.0223(7) 0.0343(7) 0.0333(9) 0.0016(8) -0.0011(7) -0.0020(6)
C6 0.0176(7) 0.0398(9) 0.0312(11) 0.0034(7) 0.0026(8) 0.0005(6)
C7 0.0247(9) 0.0493(11) 0.0386(12) 0.0095(9) 0.0004(9) 0.0038(8)
C8 0.0248(9) 0.0816(16) 0.0329(11) 0.0108(12) -0.0021(9) 0.0062(10)
C9 0.0230(9) 0.0862(15) 0.0335(12) -0.0103(10) -0.0064(9) -0.0009(9)
C10 0.0225(8) 0.0528(11) 0.0376(12) -0.0134(9) 0.0013(9) -0.0028(7)
C11 0.0161(7) 0.0418(9) 0.0278(11) -0.0030(7) 0.0008(8) -0.0004(6)
N12 0.0229(7) 0.0335(7) 0.0308(9) -0.0021(7) 0.0009(7) -0.0004(6)
C13 0.0314(10) 0.123(2) 0.0354(11) -0.0200(14) 0.0027(9) 0.0094(13)
C14 0.0285(10) 0.0878(18) 0.0547(12) 0.0110(13) -0.0077(9) -0.0130(10)
C15 0.0272(9) 0.0914(19) 0.0508(12) -0.0004(12) -0.0123(9) -0.0046(10)
C16 0.0387(12) 0.0833(18) 0.0776(19) -0.0023(15) -0.0187(13) 0.0118(12)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          8.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . C2 . 1.8212(16) yes
S1 . C14 . 1.821(2) yes
C2 . C3 . 1.538(2) yes
C2 . C13 . 1.511(3) yes
C2 . H21 . 0.998 no
C3 . C4 . 1.490(2) yes
C3 . H32 . 0.972 no
C3 . H31 . 0.977 no
C4 . N5 . 1.332(2) yes
C4 . N12 . 1.338(2) yes
N5 . C6 . 1.390(3) yes
N5 . H51 . 0.845(17) no
C6 . C7 . 1.398(3) yes
C6 . C11 . 1.394(2) yes
C7 . C8 . 1.377(3) yes
C7 . H71 . 0.939 no
C8 . C9 . 1.388(3) yes
C8 . H81 . 0.935 no
C9 . C10 . 1.383(3) yes
C9 . H91 . 0.946 no
C10 . C11 . 1.398(3) yes
C10 . H101 . 0.942 no
C11 . N12 . 1.389(3) yes
N12 . H121 . 0.855(19) no
C13 . H131 . 0.982 no
C13 . H132 . 0.967 no
C13 . H133 . 0.992 no
C14 . C15 . 1.527(3) yes
C14 . H141 . 0.983 no
C14 . H142 . 0.994 no
C15 . C16 . 1.491(4) yes
C15 . H151 . 0.965 no
C15 . H152 . 0.957 no
C16 . H162 . 0.960 no
C16 . H163 . 0.960 no
C16 . H161 . 0.980 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . S1 . C14 . 104.02(9) yes
S1 . C2 . C3 . 104.10(10) yes
S1 . C2 . C13 . 113.04(15) yes
C3 . C2 . C13 . 112.10(18) yes
S1 . C2 . H21 . 109.4 no
C3 . C2 . H21 . 108.8 no
C13 . C2 . H21 . 109.2 no
C2 . C3 . C4 . 113.54(13) yes
C2 . C3 . H32 . 107.9 no
C4 . C3 . H32 . 109.8 no
C2 . C3 . H31 . 108.0 no
C4 . C3 . H31 . 107.0 no
H32 . C3 . H31 . 110.5 no
C3 . C4 . N5 . 123.70(19) yes
C3 . C4 . N12 . 123.28(18) yes
N5 . C4 . N12 . 113.02(13) yes
C4 . N5 . C6 . 106.14(15) yes
C4 . N5 . H51 . 128.8(13) no
C6 . N5 . H51 . 124.6(13) no
N5 . C6 . C7 . 131.08(18) yes
N5 . C6 . C11 . 107.40(18) yes
C7 . C6 . C11 . 121.5(2) yes
C6 . C7 . C8 . 116.6(2) yes
C6 . C7 . H71 . 120.8 no
C8 . C7 . H71 . 122.6 no
C7 . C8 . C9 . 122.2(3) yes
C7 . C8 . H81 . 118.5 no
C9 . C8 . H81 . 119.3 no
C8 . C9 . C10 . 121.7(3) yes
C8 . C9 . H91 . 119.5 no
C10 . C9 . H91 . 118.8 no
C9 . C10 . C11 . 116.8(2) yes
C9 . C10 . H101 . 122.4 no
C11 . C10 . H101 . 120.8 no
C10 . C11 . C6 . 121.2(2) yes
C10 . C11 . N12 . 131.34(19) yes
C6 . C11 . N12 . 107.46(18) yes
C11 . N12 . C4 . 105.98(15) yes
C11 . N12 . H121 . 125.7(14) no
C4 . N12 . H121 . 128.1(13) no
C2 . C13 . H131 . 110.7 no
C2 . C13 . H132 . 112.7 no
H131 . C13 . H132 . 108.6 no
C2 . C13 . H133 . 109.0 no
H131 . C13 . H133 . 108.6 no
H132 . C13 . H133 . 107.1 no
S1 . C14 . C15 . 109.75(16) yes
S1 . C14 . H141 . 109.1 no
C15 . C14 . H141 . 110.6 no
S1 . C14 . H142 . 107.0 no
C15 . C14 . H142 . 108.9 no
H141 . C14 . H142 . 111.5 no
C14 . C15 . C16 . 114.3(2) yes
C14 . C15 . H151 . 107.6 no
C16 . C15 . H151 . 109.9 no
C14 . C15 . H152 . 106.2 no
C16 . C15 . H152 . 110.5 no
H151 . C15 . H152 . 108.1 no
C15 . C16 . H162 . 110.5 no
C15 . C16 . H163 . 110.7 no
H162 . C16 . H163 . 109.0 no
C15 . C16 . H161 . 110.9 no
H162 . C16 . H161 . 107.6 no
H163 . C16 . H161 . 108.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N5 . H51 . N5 4_665 161(2) 0.845 1.980 2.792(3) yes
N12 . H121 . N12 4_655 162(5) 0.855 1.978 2.801(3) yes


_iucr_refine_instructions_details 
;
#
# Punched on 28/03/18 at 12:49:00
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT S    (     1 ,X'S,U'S)  UNTIL C    (    16 ) 
CONT H    (    51 ,X'S,U[ISO])  UNTIL H    (   121 ) 
CONT ENANTIO 
EQUIVALENCE PART(1001, OCC) 
CONTINUE    PART(1002, OCC) 
WEIGHT -1   PART(1002, OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  32,X'S) H   (  31,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 162,X'S) H   ( 163,X'S) H   ( 161,X'S) 
END                                                                             
#
# Punched on 28/03/18 at 12:49:00
#
#LIST     16                                                                    
SAME C(141) C(151) C(160) AND 
CONT C(160) C(151) C(141) 
SIMU 0.01 C(141) C(151) C(160) 
DELU 0.01 C(141) C(151) C(160) 
SAME C(140) C(150) C(161) AND 
CONT C(161) C(150) C(140) 
SIMU 0.01 C(140) C(150) C(161) 
DELU 0.01 C(140) C(150) C(161) 
SAME C(3) C(2) C(130) AND 
CONT C(130) C(2) C(3) AND 
CONT C(3) C(2) C(131) AND 
CONT C(131) C(2) C(3) 
SIMU 0.01 C(2) C(130) C(3) 
DELU 0.01 C(2) C(130) C(3) 
SIMU 0.01 C(2) C(131) C(3) 
DELU 0.01 C(2) C(131) C(3) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM NO H  NO #H U MULT   DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM 
REM TO ACTIVATE THE VIB RESTRAINTS, REMOVE LEADING REM 
REM            H1-N-R2 
DIST 0.86, 0.02 = 
CONT N ( 5) TO H(51) 
REST 0.036, 0.002 = H(51,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(51) TO N ( 5) TO C(4) 
CONT H(51) TO N ( 5) TO C(6) 
REM            H1-N-R2 
DIST 0.86, 0.02 = 
CONT N ( 12) TO H(121) 
REST 0.035, 0.002 = H(121,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(121) TO N ( 12) TO C(11) 
CONT H(121) TO N ( 12) TO C(4) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
