# Electronic Supplementary Material (ESI) for ChemComm.
# 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_sbd1415
_database_code_depnum_ccdc_archive 'CCDC 1556095'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
_audit_creation_date             2014-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H9 N2, Cl'
_chemical_formula_sum            'C8 H9 Cl N2'
_chemical_formula_weight         168.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C8 H9 Cl1 N2'
_chemical_oxdiff_usercomment     'Ryan Mewis SBD / REM 2'
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.5421(5)
_cell_length_b                   7.9319(9)
_cell_length_c                   9.4933(3)
_cell_angle_alpha                82.068(6)
_cell_angle_beta                 76.113(6)
_cell_angle_gamma                80.977(8)
_cell_volume                     397.91(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1362
_cell_measurement_temperature    110.00(14)
_cell_measurement_theta_max      31.1120
_cell_measurement_theta_min      3.9580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.2714
_exptl_crystal_size_mid          0.0838
_exptl_crystal_size_min          0.0192
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4030
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.028
_diffrn_reflns_theta_min         3.605
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   59.00   94.00   1.0000   52.5000
omega____ theta____ kappa____ phi______ frames
    -       25.4797   57.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   40.00   1.0000   52.5000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  -57.0000 -120.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   65.00   1.0000   52.5000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  -99.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   66.00   1.0000   52.5000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  -99.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -18.00   67.00   1.0000   52.5000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  -99.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega  -17.00   93.00   1.0000   52.5000
omega____ theta____ kappa____ phi______ frames
    -       25.4797   19.0000 -120.0000 110

#__ type_ start__ end____ width___ exp.time_
  7 omega  -96.00  -71.00   1.0000   52.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.1047 -178.0000   90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1089412000
_diffrn_orient_matrix_UB_12      0.0024497000
_diffrn_orient_matrix_UB_13      0.0573926000
_diffrn_orient_matrix_UB_21      -0.0221063000
_diffrn_orient_matrix_UB_22      0.0904897000
_diffrn_orient_matrix_UB_23      -0.0150498000
_diffrn_orient_matrix_UB_31      -0.0729156000
_diffrn_orient_matrix_UB_32      -0.0097358000
_diffrn_orient_matrix_UB_33      -0.0496879000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2118
_reflns_number_total             2425
_reflns_odcompleteness_completeness 98.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+0.6399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.88607(11) 0.22680(7) 0.37898(6) 0.02008(15) Uani 1 1 d . . . . .
C1 C 0.2558(4) 0.2706(3) 0.6101(3) 0.0206(4) Uani 1 1 d . . . . .
H1 H 0.1331 0.3030 0.5563 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5288(4) 0.3508(3) 0.7417(2) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.6214(5) 0.4824(3) 0.7872(3) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.5784 0.5963 0.7535 0.025 Uiso 1 1 calc R . . . .
C4 C 0.7788(5) 0.4404(3) 0.8837(3) 0.0244(5) Uani 1 1 d . . . . .
H4 H 0.8439 0.5268 0.9140 0.029 Uiso 1 1 calc R . . . .
C5 C 0.8400(5) 0.2706(4) 0.9355(3) 0.0269(5) Uani 1 1 d . . . . .
H5 H 0.9413 0.2437 1.0027 0.032 Uiso 1 1 calc R . . . .
C6 C 0.7492(5) 0.1404(3) 0.8864(3) 0.0236(5) Uani 1 1 d . . . . .
H6 H 0.7920 0.0265 0.9202 0.028 Uiso 1 1 calc R . . . .
C7 C 0.5951(4) 0.1795(3) 0.7872(2) 0.0172(4) Uani 1 1 d . . . . .
C8 C 0.5108(5) 0.0385(3) 0.7265(3) 0.0214(5) Uani 1 1 d . . . . .
H8A H 0.6534 -0.0209 0.6631 0.026 Uiso 1 1 calc R . . . .
H8B H 0.4434 -0.0440 0.8059 0.026 Uiso 1 1 calc R . . . .
N1 N 0.3582(4) 0.3925(3) 0.6486(2) 0.0185(4) Uani 1 1 d . . . . .
H1A H 0.296(6) 0.497(4) 0.633(3) 0.021(7) Uiso 1 1 d . . . . .
N2 N 0.3189(4) 0.1089(3) 0.6440(2) 0.0204(4) Uani 1 1 d . . . . .
H2 H 0.248(7) 0.036(5) 0.616(4) 0.043(10) Uiso 1 1 d . . . . .

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
Cl1 0.0208(3) 0.0142(2) 0.0277(3) -0.00304(19) -0.0095(2) -0.00245(18)
C1 0.0161(10) 0.0246(12) 0.0218(11) -0.0046(9) -0.0047(8) -0.0024(8)
C2 0.0165(10) 0.0173(10) 0.0156(9) -0.0034(7) -0.0037(8) -0.0019(8)
C3 0.0231(11) 0.0175(10) 0.0226(10) -0.0039(8) -0.0054(9) -0.0059(8)
C4 0.0257(12) 0.0282(13) 0.0237(11) -0.0069(9) -0.0078(9) -0.0092(10)
C5 0.0256(12) 0.0334(14) 0.0247(12) -0.0038(10) -0.0116(10) -0.0028(10)
C6 0.0246(12) 0.0242(12) 0.0210(11) 0.0002(9) -0.0069(9) 0.0001(9)
C7 0.0181(10) 0.0175(10) 0.0155(9) -0.0036(7) -0.0015(8) -0.0026(8)
C8 0.0278(12) 0.0148(10) 0.0212(10) -0.0030(8) -0.0049(9) -0.0017(9)
N1 0.0207(9) 0.0155(9) 0.0205(9) -0.0025(7) -0.0079(7) -0.0003(7)
N2 0.0200(9) 0.0200(10) 0.0238(10) -0.0073(7) -0.0045(8) -0.0068(8)

_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
C1 H1 0.9300 . ?
C1 N1 1.326(3) . ?
C1 N2 1.293(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.388(3) . ?
C2 N1 1.416(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(3) . ?
C7 C8 1.507(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N2 1.466(3) . ?
N1 H1A 0.86(3) . ?
N2 H2 0.86(4) . ?

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
N1 C1 H1 118.5 . . ?
N2 C1 H1 118.5 . . ?
N2 C1 N1 123.0(2) . . ?
C3 C2 N1 119.3(2) . . ?
C7 C2 C3 121.8(2) . . ?
C7 C2 N1 118.8(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 118.4(2) . . ?
C2 C7 C8 121.0(2) . . ?
C6 C7 C8 120.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N2 C8 C7 110.66(19) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C1 N1 C2 120.7(2) . . ?
C1 N1 H1A 119(2) . . ?
C2 N1 H1A 119(2) . . ?
C1 N2 C8 124.7(2) . . ?
C1 N2 H2 119(3) . . ?
C8 N2 H2 116(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -0.9(4) . . . . ?
C2 C7 C8 N2 -11.7(3) . . . . ?
C3 C2 C7 C6 3.0(3) . . . . ?
C3 C2 C7 C8 -174.6(2) . . . . ?
C3 C2 N1 C1 -176.1(2) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C5 C6 C7 C2 -1.7(4) . . . . ?
C5 C6 C7 C8 175.9(2) . . . . ?
C6 C7 C8 N2 170.7(2) . . . . ?
C7 C2 C3 C4 -1.7(4) . . . . ?
C7 C2 N1 C1 2.6(3) . . . . ?
C7 C8 N2 C1 9.1(3) . . . . ?
N1 C1 N2 C8 -0.8(4) . . . . ?
N1 C2 C3 C4 177.0(2) . . . . ?
N1 C2 C7 C6 -175.7(2) . . . . ?
N1 C2 C7 C8 6.6(3) . . . . ?
N2 C1 N1 C2 -5.8(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.0492 -0.0001 -0.0003 0.9996 0.0574 -0.0151 -0.0497
0 0 -1 0.0322 0.0001 0.0003 -0.9996 -0.0574 0.0151 0.0497
-1 0 0 0.1183 -1.0011 0.0000 -0.0002 0.1090 0.0221 0.0730
1 0 -1 0.0980 1.0012 0.0003 -0.9994 -0.1664 -0.0071 -0.0233
0 1 0 0.0141 -0.0014 0.9992 -0.0002 0.0026 0.0904 -0.0096
0 -1 0 0.0051 0.0014 -0.9992 0.0002 -0.0026 -0.0904 0.0096
1 0 2 0.1046 1.0010 -0.0007 1.9995 0.0057 -0.0523 -0.1723

_iucr_refine_instructions_details 
;
TITL sbd1415 in P-1
CELL 0.71073 5.542115 7.931852 9.493286 82.0682 76.1134 80.9769
ZERR 2 0.000466 0.00094 0.000341 0.0063 0.0055 0.0083
LATT 1
 
SFAC C H Cl N
UNIT 16 18 2 4
 
L.S. 8
PLAN  25
MORE -1
BOND $H
CONF
fmap 2 53
acta
OMIT 1 1 4
REM <HKL>D:/frames/sbd1415/struct/olex2_sbd1415/sbd1415.hkl</HKL>
 
WGHT    0.035500    0.639900
FVAR       8.48944
CL1   3    0.886069    0.226799    0.378981    11.00000    0.02077    0.01417 =
         0.02771   -0.00304   -0.00948   -0.00245
C1    1    0.255803    0.270646    0.610116    11.00000    0.01609    0.02459 =
         0.02181   -0.00464   -0.00468   -0.00238
AFIX  43
H1    2    0.133076    0.303019    0.556339    11.00000   -1.20000
AFIX   0
C2    1    0.528799    0.350840    0.741655    11.00000    0.01655    0.01734 =
         0.01562   -0.00344   -0.00371   -0.00191
C3    1    0.621421    0.482417    0.787238    11.00000    0.02315    0.01748 =
         0.02262   -0.00388   -0.00540   -0.00587
AFIX  43
H3    2    0.578434    0.596342    0.753546    11.00000   -1.20000
AFIX   0
C4    1    0.778764    0.440387    0.883697    11.00000    0.02566    0.02818 =
         0.02368   -0.00686   -0.00781   -0.00921
AFIX  43
H4    2    0.843938    0.526767    0.914038    11.00000   -1.20000
AFIX   0
C5    1    0.840030    0.270632    0.935464    11.00000    0.02562    0.03342 =
         0.02474   -0.00383   -0.01160   -0.00276
AFIX  43
H5    2    0.941340    0.243704    1.002688    11.00000   -1.20000
AFIX   0
C6    1    0.749177    0.140416    0.886356    11.00000    0.02457    0.02421 =
         0.02101    0.00021   -0.00686    0.00011
AFIX  43
H6    2    0.791990    0.026528    0.920218    11.00000   -1.20000
AFIX   0
C7    1    0.595077    0.179546    0.787158    11.00000    0.01813    0.01749 =
         0.01546   -0.00363   -0.00153   -0.00264
C8    1    0.510847    0.038463    0.726505    11.00000    0.02785    0.01482 =
         0.02125   -0.00300   -0.00485   -0.00173
AFIX  23
H8A   2    0.653407   -0.020876    0.663149    11.00000   -1.20000
H8B   2    0.443433   -0.043991    0.805905    11.00000   -1.20000
AFIX   0
N1    4    0.358243    0.392517    0.648578    11.00000    0.02069    0.01546 =
         0.02049   -0.00249   -0.00788   -0.00030
H1A   2    0.295644    0.497389    0.633291    11.00000    0.02125
N2    4    0.318861    0.108880    0.644009    11.00000    0.01998    0.01998 =
         0.02377   -0.00729   -0.00448   -0.00681
H2    2    0.247664    0.035722    0.615594    11.00000    0.04337
HKLF 4
 
REM  sbd1415 in P-1
REM R1 =  0.0562 for    2118 Fo > 4sig(Fo)  and  0.0648 for all    2425 data
REM    108 parameters refined using      0 restraints
 
END  
     
WGHT      0.0352      0.6417 

REM Highest difference peak  0.656,  deepest hole -0.316,  1-sigma level  0.088
Q1    1   0.5026  0.7728  0.7883  11.00000  0.05    0.66
Q2    1   0.5483  0.1244  0.7570  11.00000  0.05    0.61
Q3    1   0.3967  0.0797  0.6960  11.00000  0.05    0.48
Q4    1   0.5836  0.4078  0.7773  11.00000  0.05    0.48
Q5    1   0.5800  0.2625  0.7655  11.00000  0.05    0.48
Q6    1   0.8794  0.1216  0.3702  11.00000  0.05    0.46
Q7    1   0.9019  0.3233  0.4189  11.00000  0.05    0.45
Q8    1   0.6938  0.4583  0.8342  11.00000  0.05    0.44
Q9    1   1.1212  0.2190  1.0431  11.00000  0.05    0.42
Q10   1   0.2562  0.2255  0.5466  11.00000  0.05    0.42
Q11   1   0.6805  0.1553  0.8173  11.00000  0.05    0.39
Q12   1   0.3085  0.1983  0.6370  11.00000  0.05    0.37
Q13   1   0.9314  0.2162  0.4552  11.00000  0.05    0.36
Q14   1   0.7781  0.3520  0.8977  11.00000  0.05    0.34
Q15   1   0.4227  0.3681  0.7053  11.00000  0.05    0.33
Q16   1  -0.0087  0.3367  0.4715  11.00000  0.05    0.33
Q17   1   0.0516  0.4353  0.5128  11.00000  0.05    0.32
Q18   1   0.4212  0.4306  0.6983  11.00000  0.05    0.30
Q19   1   1.0919  0.1255  0.9037  11.00000  0.05    0.28
Q20   1   1.1205  0.1172  0.9545  11.00000  0.05    0.28
Q21   1   0.3463  0.6974  0.7025  11.00000  0.05    0.28
Q22   1   0.7768  0.2228  0.9016  11.00000  0.05    0.27
Q23   1   0.4346  0.4273  0.5805  11.00000  0.05    0.27
Q24   1   0.1562  0.1291  0.7112  11.00000  0.05    0.27
Q25   1   0.8584  0.5628  0.9481  11.00000  0.05    0.26

REM The information below was added by Olex2.
REM
REM R1 = 0.0562 for 2118 Fo > 4sig(Fo) and 0.0648 for all 4032 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.66, deepest hole -0.32
REM Mean Shift 0, Max Shift 0.000.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0648
REM R1_gt = 0.0562
REM wR_ref = 0.1363
REM GOOF = 1.129
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 4032
REM Reflections_gt = 2118
REM Parameters = n/a
REM Hole = -0.32
REM Peak = 0.66
REM Flack = n/a

;
_olex2_exptl_crystal_mounting_method 'Oil on loop'
_olex2_submission_special_instructions 'No special instructions were received'
