# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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 
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data_cxy1088_0m
_database_code_depnum_ccdc_archive 'CCDC 1974701'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2019-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H11 Br N O'
_chemical_formula_sum            'C11 H11 Br N O'
_chemical_formula_weight         253.12
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   4.2604(2)
_cell_length_b                   7.8580(4)
_cell_length_c                   30.3127(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1014.82(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5505
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.68
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.015
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_correction_T_min  0.1383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1188 before and 0.0783 after correction. The Ratio of minimum to maximum transmission is 0.5205. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            13812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.679
_diffrn_reflns_theta_min         2.678
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BrukerD8 venture microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.671
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3004
_reflns_number_total             3143
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 1150 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+0.9848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C11(H11)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br1 Br 0.82102(8) 0.60304(4) 0.46603(2) 0.02074(9) Uani 1 1 d . . . . .
O1 O 0.4916(6) 0.3434(3) 0.26394(7) 0.0193(5) Uani 1 1 d . . . . .
N1 N 0.2679(5) 0.1023(3) 0.28855(8) 0.0133(5) Uani 1 1 d . . . . .
C1 C 0.1420(8) 0.5541(4) 0.31905(10) 0.0172(6) Uani 1 1 d . . . . .
H1A H 0.036241 0.612381 0.343462 0.026 Uiso 1 1 calc GR . . . .
H1B H 0.022067 0.570925 0.291812 0.026 Uiso 1 1 calc GR . . . .
H1C H 0.353617 0.600877 0.315380 0.026 Uiso 1 1 calc GR . . . .
C2 C 0.1639(7) 0.3640(3) 0.32918(9) 0.0111(5) Uani 1 1 d . . . . .
H2 H -0.054739 0.319203 0.332092 0.013 Uiso 1 1 calc R . . . .
C3 C 0.3419(7) 0.3189(3) 0.37157(9) 0.0113(5) Uani 1 1 d . . . . .
C4 C 0.4783(7) 0.4512(4) 0.39608(10) 0.0132(5) Uani 1 1 d . . . . .
H4 H 0.455588 0.565345 0.386295 0.016 Uiso 1 1 calc R . . . .
C5 C 0.6451(7) 0.4180(4) 0.43419(9) 0.0149(5) Uani 1 1 d . . . . .
C6 C 0.6848(9) 0.2522(4) 0.44928(10) 0.0173(6) Uani 1 1 d . . . . .
H6 H 0.801896 0.229113 0.475275 0.021 Uiso 1 1 calc R . . . .
C7 C 0.3763(7) 0.1502(4) 0.38684(9) 0.0117(5) Uani 1 1 d . . . . .
C8 C 0.2430(7) -0.0085(4) 0.36482(10) 0.0143(6) Uani 1 1 d . . . . .
H8A H 0.417531 -0.090369 0.360937 0.017 Uiso 1 1 calc R . . . .
H8B H 0.091963 -0.060919 0.385592 0.017 Uiso 1 1 calc R . . . .
C9 C 0.0788(7) 0.0105(4) 0.32045(10) 0.0140(6) Uani 1 1 d . . . . .
H9A H 0.029880 -0.103953 0.308621 0.017 Uiso 1 1 calc R . . . .
H9B H -0.122119 0.071532 0.324786 0.017 Uiso 1 1 calc R . . . .
C10 C 0.3210(8) 0.2707(3) 0.29063(9) 0.0117(5) Uani 1 1 d . . . . .
C11 C 0.5487(7) 0.1220(4) 0.42532(9) 0.0154(6) Uani 1 1 d . . . . .
H11 H 0.573531 0.008458 0.435465 0.018 Uiso 1 1 calc R . . . .

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
Br1 0.02001(14) 0.02446(15) 0.01775(14) -0.00910(13) -0.00453(13) 0.00098(14)
O1 0.0231(12) 0.0194(11) 0.0155(10) 0.0029(8) 0.0044(9) -0.0027(9)
N1 0.0140(11) 0.0136(10) 0.0123(10) 0.0008(10) 0.0010(8) 0.0015(10)
C1 0.0217(16) 0.0126(12) 0.0173(13) 0.0011(10) -0.0045(13) 0.0016(11)
C2 0.0095(11) 0.0099(11) 0.0137(11) -0.0017(8) -0.0021(11) 0.0002(10)
C3 0.0094(12) 0.0148(12) 0.0095(11) -0.0001(9) 0.0018(11) 0.0010(11)
C4 0.0106(12) 0.0143(12) 0.0148(13) -0.0003(10) 0.0022(11) 0.0014(10)
C5 0.0115(12) 0.0194(14) 0.0138(12) -0.0050(10) 0.0017(10) 0.0024(12)
C6 0.0157(13) 0.0255(14) 0.0107(12) -0.0011(10) -0.0007(13) 0.0055(14)
C7 0.0096(12) 0.0145(12) 0.0111(12) 0.0007(9) 0.0034(10) 0.0006(9)
C8 0.0152(15) 0.0117(12) 0.0160(13) 0.0022(10) 0.0017(10) -0.0008(9)
C9 0.0125(13) 0.0127(12) 0.0169(14) -0.0012(11) 0.0013(11) -0.0010(10)
C10 0.0098(11) 0.0159(12) 0.0096(11) 0.0005(9) -0.0025(11) 0.0013(12)
C11 0.0180(13) 0.0171(14) 0.0110(12) 0.0025(11) 0.0024(10) 0.0039(12)

_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
Br1 C5 1.900(3) . ?
O1 C10 1.228(4) . ?
N1 C9 1.451(4) . ?
N1 C10 1.344(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.527(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.534(4) . ?
C2 C10 1.533(4) . ?
C3 C4 1.403(4) . ?
C3 C7 1.412(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 C6 1.391(4) . ?
C6 H6 0.9500 . ?
C6 C11 1.382(5) . ?
C7 C8 1.525(4) . ?
C7 C11 1.396(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C9 123.5(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 107.8 . . ?
C1 C2 C3 115.1(2) . . ?
C1 C2 C10 109.9(2) . . ?
C3 C2 H2 107.8 . . ?
C3 C2 C10 108.2(2) . . ?
C10 C2 H2 107.8 . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 C7 118.6(3) . . ?
C7 C3 C2 122.9(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 Br1 118.9(2) . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 Br1 120.1(2) . . ?
C5 C6 H6 121.0 . . ?
C11 C6 C5 118.0(3) . . ?
C11 C6 H6 121.0 . . ?
C3 C7 C8 125.9(3) . . ?
C11 C7 C3 118.5(3) . . ?
C11 C7 C8 115.6(3) . . ?
C7 C8 H8A 107.7 . . ?
C7 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
C9 C8 C7 118.5(2) . . ?
C9 C8 H8A 107.7 . . ?
C9 C8 H8B 107.7 . . ?
N1 C9 C8 112.5(2) . . ?
N1 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
O1 C10 N1 121.8(3) . . ?
O1 C10 C2 122.5(3) . . ?
N1 C10 C2 115.7(3) . . ?
C6 C11 C7 122.9(3) . . ?
C6 C11 H11 118.6 . . ?
C7 C11 H11 118.6 . . ?

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
Br1 C5 C6 C11 179.1(2) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C1 C2 C3 C7 177.9(3) . . . . ?
C1 C2 C10 O1 22.1(4) . . . . ?
C1 C2 C10 N1 -159.8(3) . . . . ?
C2 C3 C4 C5 -179.1(3) . . . . ?
C2 C3 C7 C8 -0.9(4) . . . . ?
C2 C3 C7 C11 178.6(3) . . . . ?
C3 C2 C10 O1 -104.4(3) . . . . ?
C3 C2 C10 N1 73.7(3) . . . . ?
C3 C4 C5 Br1 -179.5(2) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C7 C8 C9 5.2(4) . . . . ?
C3 C7 C11 C6 0.6(5) . . . . ?
C4 C3 C7 C8 179.6(3) . . . . ?
C4 C3 C7 C11 -1.0(4) . . . . ?
C4 C5 C6 C11 -0.9(5) . . . . ?
C5 C6 C11 C7 0.4(5) . . . . ?
C7 C3 C4 C5 0.5(4) . . . . ?
C7 C8 C9 N1 51.6(3) . . . . ?
C8 C7 C11 C6 -179.9(3) . . . . ?
C9 N1 C10 O1 177.4(3) . . . . ?
C9 N1 C10 C2 -0.7(4) . . . . ?
C10 N1 C9 C8 -72.4(3) . . . . ?
C10 C2 C3 C4 120.8(3) . . . . ?
C10 C2 C3 C7 -58.7(4) . . . . ?
C11 C7 C8 C9 -174.3(3) . . . . ?

_iucr_refine_instructions_details 
;
TITL cxy1088_0m_a.res in P2(1)2(1)2(1)
    cxy1088_0m.res
    created by SHELXL-2016/6 at 15:56:21 on 24-Dec-2019
CELL 0.71073 4.2604 7.858 30.3127 90 90 90
ZERR 4 0.0002 0.0004 0.0014 0 0 0
LATT -1
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5-X,-Y,0.5+Z
SFAC C H N O Br
UNIT 44 44 4 4 4

L.S. 4
PLAN  -3 0 0
TEMP -173.17
HTAB
BOND $H
CONF
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\cxy1088_0m.hkl">
REM </olex2.extras>

WGHT    0.026800    0.984800
FVAR       0.55684
BR1   5    0.821020    0.603043    0.466026    11.00000    0.02001    0.02446 =
         0.01775   -0.00910   -0.00453    0.00098
O1    4    0.491566    0.343419    0.263944    11.00000    0.02311    0.01940 =
         0.01550    0.00294    0.00444   -0.00266
N1    3    0.267908    0.102331    0.288553    11.00000    0.01404    0.01360 =
         0.01227    0.00080    0.00100    0.00153
C1    1    0.142002    0.554085    0.319051    11.00000    0.02168    0.01262 =
         0.01731    0.00113   -0.00454    0.00163
AFIX 137
H1A   2    0.036241    0.612381    0.343462    11.00000   -1.50000
H1B   2    0.022067    0.570925    0.291812    11.00000   -1.50000
H1C   2    0.353617    0.600877    0.315380    11.00000   -1.50000
AFIX   0
C2    1    0.163946    0.364048    0.329183    11.00000    0.00955    0.00994 =
         0.01372   -0.00169   -0.00212    0.00019
AFIX  13
H2    2   -0.054739    0.319203    0.332092    11.00000   -1.20000
AFIX   0
C3    1    0.341900    0.318915    0.371573    11.00000    0.00945    0.01485 =
         0.00946   -0.00008    0.00181    0.00099
C4    1    0.478318    0.451154    0.396078    11.00000    0.01063    0.01432 =
         0.01478   -0.00030    0.00215    0.00136
AFIX  43
H4    2    0.455588    0.565345    0.386295    11.00000   -1.20000
AFIX   0
C5    1    0.645097    0.417957    0.434192    11.00000    0.01155    0.01936 =
         0.01378   -0.00497    0.00172    0.00239
C6    1    0.684792    0.252174    0.449284    11.00000    0.01571    0.02550 =
         0.01074   -0.00111   -0.00074    0.00551
AFIX  43
H6    2    0.801896    0.229113    0.475275    11.00000   -1.20000
AFIX   0
C7    1    0.376295    0.150218    0.386840    11.00000    0.00962    0.01446 =
         0.01112    0.00074    0.00343    0.00060
C8    1    0.243010   -0.008543    0.364817    11.00000    0.01517    0.01165 =
         0.01597    0.00216    0.00173   -0.00084
AFIX  23
H8A   2    0.417531   -0.090369    0.360937    11.00000   -1.20000
H8B   2    0.091963   -0.060919    0.385592    11.00000   -1.20000
AFIX   0
C9    1    0.078763    0.010453    0.320449    11.00000    0.01248    0.01267 =
         0.01687   -0.00117    0.00131   -0.00096
AFIX  23
H9A   2    0.029880   -0.103953    0.308621    11.00000   -1.20000
H9B   2   -0.122119    0.071532    0.324786    11.00000   -1.20000
AFIX   0
C10   1    0.321014    0.270711    0.290629    11.00000    0.00976    0.01588 =
         0.00960    0.00049   -0.00253    0.00133
C11   1    0.548690    0.122043    0.425315    11.00000    0.01799    0.01714 =
         0.01102    0.00245    0.00243    0.00386
AFIX  43
H11   2    0.573531    0.008458    0.435465    11.00000   -1.20000
AFIX   0
HKLF 4




REM  cxy1088_0m_a.res in P2(1)2(1)2(1)
REM R1 =  0.0304 for    3004 Fo > 4sig(Fo)  and  0.0326 for all    3143 data
REM    128 parameters refined using      0 restraints

END  
     
WGHT      0.0256      1.0168 

REM No hydrogen bonds found for HTAB generation

REM Highest difference peak  0.813,  deepest hole -1.134,  1-sigma level  0.096
Q1    1   0.8183  0.5999  0.4914  11.00000  0.05    0.81
Q2    1   0.3771  0.0519  0.2675  11.00000  0.05    0.69
Q3    1   0.8256  0.6140  0.4430  11.00000  0.05    0.64

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0304 for 3004 Fo > 4sig(Fo) and 0.0326 for all 13890 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.81, deepest hole -1.13
  REM Mean Shift 0, Max Shift 0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0326
  REM R1_gt = 0.0304
  REM wR_ref = 0.0714
  REM GOOF = 1.076
  REM Shift_max = 0.001
  REM Shift_mean = 0
  REM Reflections_all = 13890
  REM Reflections_gt = 3004
  REM Parameters = n/a
  REM Hole = -1.13
  REM Peak = 0.81
  REM Flack = 0.010(5)

  
;
_olex2_submission_special_instructions 'No special instructions were received'
