# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

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

data_gv-mn
_database_code_depnum_ccdc_archive 'CCDC 1969167'
loop_
_audit_author_name
_audit_author_address
'sumair ahmad rather'
;pondicherry university
India
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H7 N3'
_chemical_formula_sum            'C11 H7 N3'
_chemical_formula_weight         181.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H7 N3'
_chemical_oxdiff_usercomment     'YELLOW COLOUR BLOCK, 297K, 0.72 0.40 0.20'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.9218(3)
_cell_length_b                   15.5165(11)
_cell_length_c                   14.5798(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.477(7)
_cell_angle_gamma                90
_cell_volume                     883.18(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1462
_cell_measurement_theta_min      3.0928
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9532
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.211
_diffrn_reflns_theta_min         3.099
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9491   57.0000 -150.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9491  -99.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega   -2.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6835   57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6835  -57.0000   30.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega  -37.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6835  -57.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   54.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6835  178.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega    4.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6835   57.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega  -61.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9491   19.0000    0.0000 117
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0287830000
_diffrn_orient_matrix_UB_12      0.0049672000
_diffrn_orient_matrix_UB_13      -0.0484859000
_diffrn_orient_matrix_UB_21      -0.0222575000
_diffrn_orient_matrix_UB_22      -0.0451498000
_diffrn_orient_matrix_UB_23      -0.0049427000
_diffrn_orient_matrix_UB_31      -0.1780821000
_diffrn_orient_matrix_UB_32      0.0048520000
_diffrn_orient_matrix_UB_33      0.0037522000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1787
_reflns_number_total             2161
_reflns_odcompleteness_completeness 99.68
_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 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.257
_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)+(0.0577P)²+0.9465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C6(H6), C8(H8), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.3208(6) 0.60297(15) 0.32404(16) 0.0310(5) Uani 1 1 d . . . . .
C9 C 0.4508(6) 0.62159(16) 0.23513(16) 0.0311(5) Uani 1 1 d . . . . .
N2 N 0.3375(6) 0.51801(14) 0.33648(15) 0.0387(6) Uani 1 1 d . . . . .
H2 H 0.276561 0.492984 0.384954 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6700(8) 0.5404(2) 0.11183(18) 0.0418(7) Uani 1 1 d . . . . .
H5 H 0.731010 0.488265 0.086540 0.050 Uiso 1 1 calc R U . . .
C11 C 0.0890(7) 0.62788(17) 0.47050(18) 0.0388(6) Uani 1 1 d . . . . .
C6 C 0.7068(8) 0.6170(2) 0.0656(2) 0.0482(7) Uani 1 1 d . . . . .
H6 H 0.792213 0.616333 0.008249 0.058 Uiso 1 1 calc R U . . .
N12 N 0.0015(8) 0.60027(17) 0.53728(18) 0.0562(8) Uani 1 1 d . . . . .
C3 C 0.4683(7) 0.47124(17) 0.26054(18) 0.0380(6) Uani 1 1 d . . . . .
H3A H 0.298578 0.431709 0.231852 0.046 Uiso 1 1 calc R U . . .
H3B H 0.675102 0.439574 0.280797 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5400(7) 0.54318(16) 0.19676(17) 0.0344(6) Uani 1 1 d . . . . .
C13 C 0.1602(8) 0.74930(18) 0.37034(18) 0.0406(6) Uani 1 1 d . . . . .
C8 C 0.4894(7) 0.69860(18) 0.18844(19) 0.0398(6) Uani 1 1 d . . . . .
H8 H 0.430571 0.751010 0.213562 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6183(8) 0.6948(2) 0.1034(2) 0.0472(7) Uani 1 1 d . . . . .
H7 H 0.645920 0.745502 0.070908 0.057 Uiso 1 1 calc R U . . .
N14 N 0.1232(9) 0.82161(17) 0.3578(2) 0.0630(9) Uani 1 1 d . . . . .
C10 C 0.1976(7) 0.65972(16) 0.38713(17) 0.0346(6) Uani 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
C1 0.0321(12) 0.0307(12) 0.0301(12) 0.0018(9) 0.0018(9) -0.0022(9)
C9 0.0307(12) 0.0338(12) 0.0287(12) 0.0011(9) 0.0023(9) -0.0045(9)
N2 0.0545(14) 0.0306(11) 0.0329(11) 0.0034(9) 0.0142(10) -0.0012(9)
C5 0.0455(16) 0.0483(16) 0.0325(13) -0.0046(11) 0.0079(11) -0.0022(12)
C11 0.0488(16) 0.0323(13) 0.0364(14) -0.0024(10) 0.0105(12) 0.0022(11)
C6 0.0522(17) 0.0623(19) 0.0321(14) 0.0034(13) 0.0142(12) -0.0057(14)
N12 0.083(2) 0.0435(14) 0.0462(15) 0.0056(11) 0.0258(14) 0.0022(13)
C3 0.0457(15) 0.0327(13) 0.0366(14) -0.0018(10) 0.0086(11) -0.0011(11)
C4 0.0370(13) 0.0349(13) 0.0313(13) -0.0006(10) 0.0033(10) -0.0038(10)
C13 0.0528(17) 0.0367(14) 0.0337(13) -0.0013(11) 0.0104(12) 0.0018(12)
C8 0.0468(16) 0.0344(13) 0.0387(14) 0.0043(11) 0.0064(12) -0.0041(11)
C7 0.0538(18) 0.0486(16) 0.0398(15) 0.0131(12) 0.0076(13) -0.0074(13)
N14 0.097(2) 0.0362(14) 0.0588(17) 0.0026(12) 0.0230(16) 0.0091(14)
C10 0.0420(14) 0.0321(12) 0.0302(12) 0.0009(9) 0.0063(10) 0.0000(10)

_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 C9 1.466(3) . ?
C1 N2 1.331(3) . ?
C1 C10 1.393(3) . ?
C9 C4 1.397(3) . ?
C9 C8 1.391(3) . ?
N2 H2 0.8600 . ?
N2 C3 1.457(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(4) . ?
C5 C4 1.384(4) . ?
C11 N12 1.146(4) . ?
C11 C10 1.415(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.497(4) . ?
C13 N14 1.144(4) . ?
C13 C10 1.417(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.385(4) . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C9 107.4(2) . . ?
N2 C1 C10 123.5(2) . . ?
C10 C1 C9 129.1(2) . . ?
C4 C9 C1 107.7(2) . . ?
C8 C9 C1 131.7(2) . . ?
C8 C9 C4 120.6(2) . . ?
C1 N2 H2 123.0 . . ?
C1 N2 C3 113.9(2) . . ?
C3 N2 H2 123.0 . . ?
C6 C5 H5 120.8 . . ?
C6 C5 C4 118.3(3) . . ?
C4 C5 H5 120.8 . . ?
N12 C11 C10 178.5(3) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
N2 C3 C4 101.6(2) . . ?
H3A C3 H3B 109.3 . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C9 C4 C3 109.4(2) . . ?
C5 C4 C9 120.9(2) . . ?
C5 C4 C3 129.8(2) . . ?
N14 C13 C10 178.4(3) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 C9 117.9(3) . . ?
C7 C8 H8 121.1 . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C1 C10 C11 119.9(2) . . ?
C1 C10 C13 122.9(2) . . ?
C11 C10 C13 117.2(2) . . ?

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
C1 C9 C4 C5 179.6(2) . . . . ?
C1 C9 C4 C3 0.1(3) . . . . ?
C1 C9 C8 C7 -179.2(3) . . . . ?
C1 N2 C3 C4 1.0(3) . . . . ?
C9 C1 N2 C3 -1.0(3) . . . . ?
C9 C1 C10 C11 -178.9(3) . . . . ?
C9 C1 C10 C13 4.0(4) . . . . ?
C9 C8 C7 C6 -0.1(5) . . . . ?
N2 C1 C9 C4 0.5(3) . . . . ?
N2 C1 C9 C8 179.8(3) . . . . ?
N2 C1 C10 C11 1.4(4) . . . . ?
N2 C1 C10 C13 -175.7(3) . . . . ?
N2 C3 C4 C9 -0.7(3) . . . . ?
N2 C3 C4 C5 179.9(3) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C6 C5 C4 C9 -0.5(4) . . . . ?
C6 C5 C4 C3 178.9(3) . . . . ?
C4 C9 C8 C7 0.0(4) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C8 C9 C4 C5 0.3(4) . . . . ?
C8 C9 C4 C3 -179.2(2) . . . . ?
C10 C1 C9 C4 -179.2(3) . . . . ?
C10 C1 C9 C8 0.0(5) . . . . ?
C10 C1 N2 C3 178.8(2) . . . . ?

_shelx_res_file                  
;
TITL GV-MN in P21/c #14
    gv-mn.res
    created by SHELXL-2018/3 at 15:28:19 on 30-Nov-2019
REM reset to P21/c #14
CELL 0.71073 3.92185 15.51652 14.57985 90 95.4773 90
ZERR 4 0.0003 0.00106 0.00106 0 0.0068 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N
UNIT 44 28 12

L.S. 4
PLAN  5
CONF
BOND
fmap 2
acta
MORE -1
BOND $H
REM <olex2.extras>
REM <HklSrc "%.\\GV-MN.hkl">
REM </olex2.extras>

WGHT    0.057700    0.946500
FVAR       5.50811
C1    1    0.320754    0.602969    0.324043    11.00000    0.03206    0.03069 =
         0.03010    0.00184    0.00180   -0.00218
C9    1    0.450831    0.621588    0.235133    11.00000    0.03069    0.03385 =
         0.02873    0.00105    0.00229   -0.00450
N2    3    0.337467    0.518009    0.336477    11.00000    0.05448    0.03056 =
         0.03293    0.00338    0.01415   -0.00121
AFIX  43
H2    2    0.276561    0.492984    0.384954    11.00000   -1.20000
AFIX   0
C5    1    0.669974    0.540414    0.111832    11.00000    0.04554    0.04830 =
         0.03249   -0.00462    0.00795   -0.00221
AFIX  43
H5    2    0.731010    0.488265    0.086540    11.00000   -1.20000
AFIX   0
C11   1    0.088995    0.627882    0.470503    11.00000    0.04880    0.03234 =
         0.03645   -0.00244    0.01048    0.00219
C6    1    0.706757    0.617001    0.065592    11.00000    0.05215    0.06226 =
         0.03207    0.00338    0.01415   -0.00567
AFIX  43
H6    2    0.792213    0.616333    0.008249    11.00000   -1.20000
AFIX   0
N12   3    0.001477    0.600268    0.537285    11.00000    0.08258    0.04348 =
         0.04623    0.00563    0.02576    0.00223
C3    1    0.468270    0.471239    0.260539    11.00000    0.04566    0.03269 =
         0.03663   -0.00177    0.00860   -0.00107
AFIX  23
H3A   2    0.298578    0.431709    0.231852    11.00000   -1.20000
H3B   2    0.675102    0.439574    0.280797    11.00000   -1.20000
AFIX   0
C4    1    0.540008    0.543182    0.196759    11.00000    0.03698    0.03494 =
         0.03132   -0.00059    0.00331   -0.00385
C13   1    0.160247    0.749300    0.370339    11.00000    0.05275    0.03668 =
         0.03367   -0.00134    0.01037    0.00184
C8    1    0.489426    0.698600    0.188439    11.00000    0.04678    0.03442 =
         0.03871    0.00433    0.00636   -0.00410
AFIX  43
H8    2    0.430571    0.751010    0.213562    11.00000   -1.20000
AFIX   0
C7    1    0.618266    0.694774    0.103355    11.00000    0.05378    0.04862 =
         0.03978    0.01307    0.00759   -0.00742
AFIX  43
H7    2    0.645920    0.745502    0.070908    11.00000   -1.20000
AFIX   0
N14   3    0.123247    0.821614    0.357821    11.00000    0.09708    0.03617 =
         0.05881    0.00258    0.02303    0.00911
C10   1    0.197603    0.659717    0.387129    11.00000    0.04202    0.03210 =
         0.03019    0.00090    0.00635    0.00001
HKLF 4




REM  GV-MN in P21/c #14
REM wR2 = 0.2065, GooF = S = 1.257, Restrained GooF = 1.257 for all data
REM R1 = 0.0744 for 1787 Fo > 4sig(Fo) and 0.0845 for all 2161 data
REM 127 parameters refined using 0 restraints

END

WGHT      0.0576      0.9495

REM Highest difference peak  0.290,  deepest hole -0.303,  1-sigma level  0.063
Q1    1   0.0035  0.6075  0.3245  11.00000  0.05    0.29
Q2    1  -0.3243  0.6055  0.5342  11.00000  0.05    0.29
Q3    1   0.6468  0.5128  0.3408  11.00000  0.05    0.28
Q4    1   0.0010  0.5189  0.3375  11.00000  0.05    0.28
Q5    1   0.1571  0.7036  0.1831  11.00000  0.05    0.27
;
_shelx_res_checksum              43298
_olex2_submission_special_instructions 'No special instructions were received'
