# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_yyf-xhh22436_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2fcq2m
_database_code_depnum_ccdc_archive 'CCDC 2245580'
loop_
_audit_author_name
_audit_author_address
'Haohu Xie'
;FAFU
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H8 Cd N14'
_chemical_formula_sum            'C8 H8 Cd N14'
_chemical_formula_weight         412.68
_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'
Cd Cd -0.8075 1.2024 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-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                   8.9968(11)
_cell_length_b                   8.5684(11)
_cell_length_c                   16.2469(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1252.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    983
_cell_measurement_temperature    295.74(10)
_cell_measurement_theta_max      28.4730
_cell_measurement_theta_min      2.5190
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light white'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4679
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.015
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_min         2.507
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.74(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  33.00   0.50    0.45    --  -11.30 -99.00-150.00   86
  2  ω     -6.00  19.00   0.50    0.45    --  -11.30 -99.00-120.00   50
  3  ω    -14.00  13.00   0.50    0.45    --  -11.30 -95.00  31.00   54
  4  ω      9.50  20.00   0.50    0.45    --  -11.30 -38.00 143.00   21
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0290169000
_diffrn_orient_matrix_UB_12      0.0771403000
_diffrn_orient_matrix_UB_13      0.0016629000
_diffrn_orient_matrix_UB_21      0.0256279000
_diffrn_orient_matrix_UB_22      -0.0138256000
_diffrn_orient_matrix_UB_23      0.0406982000
_diffrn_orient_matrix_UB_31      0.0689034000
_diffrn_orient_matrix_UB_32      -0.0272495000
_diffrn_orient_matrix_UB_33      -0.0159032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                715
_reflns_number_total             1102
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1102
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.036
_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)+(0.0338P)²+1.9745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C1, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_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
Cd1 Cd 0.500000 0.000000 0.500000 0.01705(19) Uani 1 2 d S . P . .
N7 N 0.5871(5) 0.4950(5) 0.8616(2) 0.0261(10) Uani 1 1 d . . . . .
N3 N 0.7097(5) 0.3023(5) 0.4942(2) 0.0237(10) Uani 1 1 d . . . . .
N1 N 0.5322(4) 0.3574(5) 0.5816(3) 0.0255(10) Uani 1 1 d . U . . .
N6 N 0.7339(5) 0.4200(6) 0.7569(3) 0.0355(12) Uani 1 1 d . . . . .
N5 N 0.6378(4) 0.5344(5) 0.7322(2) 0.0234(10) Uani 1 1 d . . . . .
C2 C 0.6415(6) 0.5915(6) 0.6483(3) 0.0268(12) Uani 1 1 d . . . . .
H2A H 0.729260 0.655607 0.640594 0.032 Uiso 1 1 calc R U . . .
H2B H 0.554887 0.656341 0.638381 0.032 Uiso 1 1 calc R U . . .
N4 N 0.7538(4) 0.4287(5) 0.5359(3) 0.0225(9) Uani 1 1 d . . . . .
N2 N 0.5781(4) 0.2604(5) 0.5207(2) 0.0250(10) Uani 1 1 d . . . . .
C1 C 0.6435(5) 0.4600(5) 0.5875(3) 0.0201(11) Uani 1 1 d . U . . .
C3 C 0.7002(6) 0.4012(7) 0.8351(3) 0.0344(14) Uani 1 1 d . . . . .
H3 H 0.748909 0.330615 0.869252 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5532(6) 0.5744(6) 0.7945(3) 0.0281(12) Uani 1 1 d . . . . .
H4 H 0.478632 0.649304 0.791733 0.034 Uiso 1 1 calc R U . . .

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
Cd1 0.0169(3) 0.0167(3) 0.0176(3) -0.0009(2) 0.0004(2) -0.00084(18)
N7 0.029(3) 0.032(3) 0.017(2) -0.002(2) -0.0006(18) 0.0014(19)
N3 0.028(2) 0.017(2) 0.026(2) -0.001(2) -0.0002(19) -0.0019(18)
N1 0.025(2) 0.022(3) 0.030(3) -0.006(2) 0.0053(19) -0.0028(18)
N6 0.036(3) 0.042(3) 0.029(3) 0.011(2) 0.011(2) 0.017(2)
N5 0.026(2) 0.024(3) 0.020(2) -0.0002(19) 0.0022(18) 0.0042(18)
C2 0.035(3) 0.023(3) 0.022(3) -0.002(3) 0.005(2) 0.003(2)
N4 0.025(2) 0.017(2) 0.025(2) -0.004(2) 0.0010(19) -0.0039(17)
N2 0.025(3) 0.018(2) 0.032(2) -0.001(2) 0.0024(19) -0.0036(18)
C1 0.025(3) 0.020(3) 0.016(2) 0.006(2) -0.001(2) -0.001(2)
C3 0.031(3) 0.043(4) 0.029(3) 0.006(3) 0.004(2) 0.013(3)
C4 0.030(3) 0.031(3) 0.023(3) -0.003(3) 0.006(2) 0.005(3)

_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
Cd1 N7 2.382(4) 3_646 ?
Cd1 N7 2.382(4) 7_565 ?
Cd1 N4 2.370(4) 8_755 ?
Cd1 N4 2.370(4) 4_456 ?
Cd1 N2 2.363(4) 5_656 ?
Cd1 N2 2.363(4) . ?
N7 C3 1.366(7) . ?
N7 C4 1.321(6) . ?
N3 N4 1.338(5) . ?
N3 N2 1.311(5) . ?
N1 N2 1.356(5) . ?
N1 C1 1.336(6) . ?
N6 N5 1.367(6) . ?
N6 C3 1.318(6) . ?
N5 C2 1.449(6) . ?
N5 C4 1.312(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.499(7) . ?
N4 C1 1.327(6) . ?
C3 H3 0.9300 . ?
C4 H4 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
N7 Cd1 N7 180.0 3_646 7_565 ?
N4 Cd1 N7 94.05(14) 4_456 7_565 ?
N4 Cd1 N7 94.05(14) 8_755 3_646 ?
N4 Cd1 N7 85.95(14) 8_755 7_565 ?
N4 Cd1 N7 85.95(14) 4_456 3_646 ?
N4 Cd1 N4 180.0 8_755 4_456 ?
N2 Cd1 N7 91.12(14) . 7_565 ?
N2 Cd1 N7 88.88(14) . 3_646 ?
N2 Cd1 N7 91.12(14) 5_656 3_646 ?
N2 Cd1 N7 88.88(14) 5_656 7_565 ?
N2 Cd1 N4 86.01(14) . 8_755 ?
N2 Cd1 N4 86.01(14) 5_656 4_456 ?
N2 Cd1 N4 93.99(14) . 4_456 ?
N2 Cd1 N4 93.99(14) 5_656 8_755 ?
N2 Cd1 N2 180.00(18) . 5_656 ?
C3 N7 Cd1 123.5(3) . 3_656 ?
C4 N7 Cd1 134.0(3) . 3_656 ?
C4 N7 C3 102.4(4) . . ?
N2 N3 N4 108.9(4) . . ?
C1 N1 N2 103.2(4) . . ?
C3 N6 N5 103.0(4) . . ?
N6 N5 C2 120.3(4) . . ?
C4 N5 N6 109.1(4) . . ?
C4 N5 C2 130.6(4) . . ?
N5 C2 H2A 109.3 . . ?
N5 C2 H2B 109.3 . . ?
N5 C2 C1 111.5(4) . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
N3 N4 Cd1 111.2(3) . 4_556 ?
C1 N4 Cd1 143.4(3) . 4_556 ?
C1 N4 N3 105.2(4) . . ?
N3 N2 Cd1 118.8(3) . . ?
N3 N2 N1 110.3(4) . . ?
N1 N2 Cd1 126.3(3) . . ?
N1 C1 C2 122.2(4) . . ?
N4 C1 N1 112.5(4) . . ?
N4 C1 C2 125.3(4) . . ?
N7 C3 H3 123.1 . . ?
N6 C3 N7 113.8(5) . . ?
N6 C3 H3 123.1 . . ?
N7 C4 H4 124.2 . . ?
N5 C4 N7 111.7(5) . . ?
N5 C4 H4 124.2 . . ?

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
Cd1 N7 C3 N6 -178.1(4) 3_656 . . . ?
Cd1 N7 C4 N5 177.0(3) 3_656 . . . ?
Cd1 N4 C1 N1 -171.6(4) 4_556 . . . ?
Cd1 N4 C1 C2 6.7(8) 4_556 . . . ?
N3 N4 C1 N1 1.2(5) . . . . ?
N3 N4 C1 C2 179.4(4) . . . . ?
N6 N5 C2 C1 48.0(6) . . . . ?
N6 N5 C4 N7 0.9(6) . . . . ?
N5 N6 C3 N7 0.9(7) . . . . ?
N5 C2 C1 N1 62.2(6) . . . . ?
N5 C2 C1 N4 -115.9(5) . . . . ?
C2 N5 C4 N7 -179.0(5) . . . . ?
N4 N3 N2 Cd1 -157.9(3) . . . . ?
N4 N3 N2 N1 -0.7(5) . . . . ?
N2 N3 N4 Cd1 175.1(3) . . . 4_556 ?
N2 N3 N4 C1 -0.3(5) . . . . ?
N2 N1 C1 C2 -179.9(4) . . . . ?
N2 N1 C1 N4 -1.5(5) . . . . ?
C1 N1 N2 Cd1 156.5(3) . . . . ?
C1 N1 N2 N3 1.3(5) . . . . ?
C3 N7 C4 N5 -0.3(6) . . . . ?
C3 N6 N5 C2 178.9(5) . . . . ?
C3 N6 N5 C4 -1.0(6) . . . . ?
C4 N7 C3 N6 -0.4(7) . . . . ?
C4 N5 C2 C1 -132.1(5) . . . . ?

_shelx_res_file                  
;
TITL yyf-xhh22436_auto_a.res in Pbca
    yyf-xhh22436_auto.res
    created by SHELXL-2018/3 at 13:40:21 on 04-Aug-2022
REM Old TITL yyf-xhh22436_auto_a.res in Pca2(1)
REM SHELXT solution in Pbca: R1 0.102, Rweak 0.002, Alpha 0.104
REM <I/s> 0.522 for 222 systematic absences, Orientation as input
REM Formula found by SHELXT: C14 C1 Cd O4
CELL 0.71073 8.9968 8.5684 16.2469 90 90 90
ZERR 4 0.0011 0.0011 0.0018 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Cd N
UNIT 32 32 4 56
DELU 0.01 0.02 C1 N1

L.S. 4 0 0
PLAN  5
SIZE 0.12 0.16 0.13
TEMP 23
CONF
list 4
MORE -1
BOND $H
fmap 2 53
acta
SHEL 999 0.84
REM <olex2.extras>
REM <HklSrc "%.\\YYF-XHH22436_auto.hkl">
REM </olex2.extras>

WGHT    0.033800    1.974500
FVAR       0.33800
CD1   3    0.500000    0.000000    0.500000    10.50000    0.01685    0.01671 =
         0.01758   -0.00093    0.00037   -0.00084
N7    4    0.587136    0.495047    0.861593    11.00000    0.02883    0.03235 =
         0.01698   -0.00247   -0.00058    0.00144
N3    4    0.709741    0.302335    0.494178    11.00000    0.02789    0.01696 =
         0.02638   -0.00094   -0.00017   -0.00193
N1    4    0.532170    0.357380    0.581559    11.00000    0.02516    0.02153 =
         0.02965   -0.00560    0.00532   -0.00280
N6    4    0.733902    0.419992    0.756853    11.00000    0.03568    0.04203 =
         0.02879    0.01065    0.01102    0.01698
N5    4    0.637772    0.534389    0.732161    11.00000    0.02639    0.02397 =
         0.01992   -0.00023    0.00219    0.00424
C2    1    0.641463    0.591535    0.648275    11.00000    0.03479    0.02325 =
         0.02248   -0.00212    0.00522    0.00257
AFIX  23
H2A   2    0.729260    0.655607    0.640594    11.00000   -1.20000
H2B   2    0.554887    0.656341    0.638381    11.00000   -1.20000
AFIX   0
N4    4    0.753837    0.428737    0.535905    11.00000    0.02501    0.01706 =
         0.02533   -0.00377    0.00104   -0.00394
N2    4    0.578073    0.260357    0.520677    11.00000    0.02534    0.01819 =
         0.03154   -0.00081    0.00239   -0.00359
C1    1    0.643477    0.460003    0.587493    11.00000    0.02469    0.01961 =
         0.01615    0.00572   -0.00103   -0.00129
C3    1    0.700212    0.401216    0.835148    11.00000    0.03089    0.04291 =
         0.02927    0.00600    0.00388    0.01253
AFIX  43
H3    2    0.748909    0.330615    0.869252    11.00000   -1.20000
AFIX   0
C4    1    0.553236    0.574356    0.794480    11.00000    0.02972    0.03128 =
         0.02327   -0.00314    0.00608    0.00456
AFIX  43
H4    2    0.478632    0.649304    0.791733    11.00000   -1.20000
AFIX   0
HKLF 4




REM  yyf-xhh22436_auto_a.res in Pbca
REM wR2 = 0.0851, GooF = S = 1.037, Restrained GooF = 1.036 for all data
REM R1 = 0.0348 for 715 Fo > 4sig(Fo) and 0.0587 for all 1102 data
REM 106 parameters refined using 1 restraints

END

WGHT      0.0338      1.9796

REM Highest difference peak  0.510,  deepest hole -0.616,  1-sigma level  0.107
Q1    1   0.5106 -0.0023  0.5652  11.00000  0.05    0.51
Q2    1   0.5087  0.5054  0.7225  11.00000  0.05    0.44
Q3    1   0.4433  0.4155  0.7820  11.00000  0.05    0.42
Q4    1   0.5583  0.4072  0.7803  11.00000  0.05    0.40
Q5    1   0.5579  0.5266  0.8418  11.00000  0.05    0.37
;
_shelx_res_checksum              55741
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.998
_oxdiff_exptl_absorpt_empirical_full_min 0.558
####################################################################### 
# 
# 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_yyf-xhh22508-b_auto
_database_code_depnum_ccdc_archive 'CCDC 2245579'
loop_
_audit_author_name
_audit_author_address
'Haohu Xie'
;FAFU
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_audit_creation_date             2022-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Br N7 Zn'
_chemical_formula_sum            'C4 H4 Br N7 Zn'
_chemical_formula_weight         295.42
_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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 '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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.5758(5)
_cell_length_b                   9.6474(7)
_cell_length_c                   11.2541(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.383(6)
_cell_angle_gamma                90
_cell_volume                     820.12(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3670
_cell_measurement_temperature    295.41(10)
_cell_measurement_theta_max      29.2580
_cell_measurement_theta_min      2.7670
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.367
_exptl_absorpt_coefficient_mu    7.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7139
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.386
_diffrn_reflns_theta_min         2.784
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.41(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  55.00   0.50    0.39    --   10.52 -99.00 -30.00  128
  2  ω    -10.00  16.00   0.50    0.39    --   10.52 -99.00  30.00   52
  3  ω     21.00  46.00   0.50    0.39    --   10.52-127.00-174.00   50
  4  ω     30.00  55.00   0.50    0.39    --   10.52-144.00  16.00   50
  5  ω     25.00  51.00   0.50    0.39    --   10.52 -99.00  30.00   52
  6  ω    -25.00  23.00   0.50    0.39    --   10.52 -19.00-120.00   96
  7  ω    -73.00 -31.00   0.50    0.39    --   10.52 -19.00-120.00   84
  8  ω    -36.00   6.00   0.50    0.39    --  -11.30  57.00 120.00   84
  9  ω    -80.00 -55.00   0.50    0.39    --  -11.30 144.00  70.00   50
 10  ω    -72.00 -47.00   0.50    0.39    --  -11.30 127.00 -98.00   50
 11  ω     24.00  62.00   0.50    0.39    --  -11.30  57.00 120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0530949000
_diffrn_orient_matrix_UB_12      0.0521585000
_diffrn_orient_matrix_UB_13      -0.0292089000
_diffrn_orient_matrix_UB_21      0.0481174000
_diffrn_orient_matrix_UB_22      0.0515649000
_diffrn_orient_matrix_UB_23      0.0337377000
_diffrn_orient_matrix_UB_31      0.0607874000
_diffrn_orient_matrix_UB_32      0.0048521000
_diffrn_orient_matrix_UB_33      -0.0447304000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1416
_reflns_number_total             1818
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.109
_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)+(0.0541P)²+1.5900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained planarity
 N6, N5, C4, N7, C3
 with sigma of 0.1
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
;
_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
Zn1 Zn 0.12111(7) 0.28007(5) 0.60165(5) 0.02499(19) Uani 1 1 d . . . . .
N5 N 0.5692(5) 0.5808(4) 0.6668(3) 0.0224(8) Uani 1 1 d . . . . .
N1 N 0.1552(5) 0.4544(4) 0.6987(3) 0.0249(8) Uani 1 1 d . . . . .
N7 N 0.7134(5) 0.6796(4) 0.5315(3) 0.0254(8) Uani 1 1 d . . . . .
N4 N 0.2432(5) 0.6249(4) 0.8136(3) 0.0238(8) Uani 1 1 d . . . . .
N6 N 0.5485(6) 0.7190(4) 0.6843(4) 0.0300(9) Uani 1 1 d . . . . .
N2 N 0.0100(5) 0.5252(4) 0.7318(4) 0.0286(9) Uani 1 1 d . . . . .
N3 N 0.0635(5) 0.6262(4) 0.8001(4) 0.0293(9) Uani 1 1 d . . . . .
C1 C 0.2946(6) 0.5195(5) 0.7505(4) 0.0215(9) Uani 1 1 d . . . . .
C4 C 0.6682(6) 0.5584(5) 0.5759(4) 0.0239(9) Uani 1 1 d . . . . .
H4 H 0.700457 0.471887 0.548114 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4858(6) 0.4812(5) 0.7423(4) 0.0245(10) Uani 1 1 d . . . . .
H2A H 0.546828 0.481031 0.821243 0.029 Uiso 1 1 calc R U . . .
H2B H 0.493795 0.388908 0.708983 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6370(7) 0.7740(5) 0.6007(5) 0.0313(11) Uani 1 1 d . . . . .
H3 H 0.646716 0.869137 0.589760 0.038 Uiso 1 1 calc R U . . .
Br1 Br -0.15175(7) 0.21371(6) 0.50378(5) 0.0407(2) 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
Zn1 0.0227(3) 0.0263(3) 0.0258(3) -0.0006(2) 0.0004(2) 0.0008(2)
N5 0.0172(19) 0.026(2) 0.0245(18) 0.0009(16) 0.0035(16) 0.0030(15)
N1 0.023(2) 0.026(2) 0.0252(19) 0.0023(16) 0.0025(16) 0.0015(16)
N7 0.023(2) 0.027(2) 0.0268(19) 0.0002(16) 0.0019(17) 0.0012(16)
N4 0.019(2) 0.026(2) 0.0263(19) -0.0016(15) 0.0050(17) -0.0013(15)
N6 0.035(2) 0.020(2) 0.036(2) -0.0042(17) 0.010(2) 0.0004(17)
N2 0.023(2) 0.030(2) 0.033(2) -0.0031(18) 0.0032(17) 0.0010(17)
N3 0.022(2) 0.031(2) 0.036(2) -0.0026(18) 0.0042(18) 0.0001(17)
C1 0.021(2) 0.023(2) 0.020(2) 0.0024(17) 0.0020(19) -0.0017(18)
C4 0.021(2) 0.027(2) 0.024(2) -0.0042(18) -0.0016(19) 0.0041(18)
C2 0.024(2) 0.025(2) 0.025(2) 0.0043(18) 0.003(2) 0.0023(19)
C3 0.032(3) 0.026(3) 0.036(3) -0.001(2) 0.005(2) -0.002(2)
Br1 0.0342(3) 0.0471(4) 0.0396(3) -0.0060(2) -0.0052(3) -0.0004(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
Zn1 N1 2.011(4) . ?
Zn1 N7 2.063(4) 3_666 ?
Zn1 N4 2.014(4) 2_546 ?
Zn1 Br1 2.3554(8) . ?
N5 N6 1.358(5) . ?
N5 C4 1.332(6) . ?
N5 C2 1.458(6) . ?
N1 N2 1.370(5) . ?
N1 C1 1.324(6) . ?
N7 C4 1.327(6) . ?
N7 C3 1.356(6) . ?
N4 N3 1.358(5) . ?
N4 C1 1.316(5) . ?
N6 C3 1.308(6) . ?
N2 N3 1.287(6) . ?
C1 C2 1.505(6) . ?
C4 H4 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3 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
N1 Zn1 N7 100.18(15) . 3_666 ?
N1 Zn1 N4 108.92(16) . 2_546 ?
N1 Zn1 Br1 123.58(12) . . ?
N7 Zn1 Br1 105.79(11) 3_666 . ?
N4 Zn1 N7 99.64(15) 2_546 3_666 ?
N4 Zn1 Br1 114.67(12) 2_546 . ?
N6 N5 C2 120.2(3) . . ?
C4 N5 N6 110.4(4) . . ?
C4 N5 C2 129.4(4) . . ?
N2 N1 Zn1 119.4(3) . . ?
C1 N1 Zn1 134.5(3) . . ?
C1 N1 N2 105.9(4) . . ?
C4 N7 Zn1 128.9(3) . 3_666 ?
C4 N7 C3 104.0(4) . . ?
C3 N7 Zn1 126.9(3) . 3_666 ?
N3 N4 Zn1 121.1(3) . 2_556 ?
C1 N4 Zn1 131.9(3) . 2_556 ?
C1 N4 N3 106.4(4) . . ?
C3 N6 N5 102.9(4) . . ?
N3 N2 N1 108.5(4) . . ?
N2 N3 N4 109.1(4) . . ?
N1 C1 C2 126.6(4) . . ?
N4 C1 N1 110.2(4) . . ?
N4 C1 C2 123.3(4) . . ?
N5 C4 H4 125.6 . . ?
N7 C4 N5 108.8(4) . . ?
N7 C4 H4 125.6 . . ?
N5 C2 C1 109.7(4) . . ?
N5 C2 H2A 109.7 . . ?
N5 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N7 C3 H3 123.0 . . ?
N6 C3 N7 113.9(4) . . ?
N6 C3 H3 123.0 . . ?

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
Zn1 N1 N2 N3 175.3(3) . . . . ?
Zn1 N1 C1 N4 -174.2(3) . . . . ?
Zn1 N1 C1 C2 5.2(7) . . . . ?
Zn1 N7 C4 N5 175.3(3) 3_666 . . . ?
Zn1 N7 C3 N6 -175.2(4) 3_666 . . . ?
Zn1 N4 N3 N2 172.7(3) 2_556 . . . ?
Zn1 N4 C1 N1 -171.7(3) 2_556 . . . ?
Zn1 N4 C1 C2 8.9(6) 2_556 . . . ?
N5 N6 C3 N7 -0.3(6) . . . . ?
N1 N2 N3 N4 0.0(5) . . . . ?
N1 C1 C2 N5 107.0(5) . . . . ?
N4 C1 C2 N5 -73.7(5) . . . . ?
N6 N5 C4 N7 -0.4(5) . . . . ?
N6 N5 C2 C1 48.4(6) . . . . ?
N2 N1 C1 N4 0.3(5) . . . . ?
N2 N1 C1 C2 179.6(4) . . . . ?
N3 N4 C1 N1 -0.3(5) . . . . ?
N3 N4 C1 C2 -179.7(4) . . . . ?
C1 N1 N2 N3 -0.2(5) . . . . ?
C1 N4 N3 N2 0.2(5) . . . . ?
C4 N5 N6 C3 0.4(5) . . . . ?
C4 N5 C2 C1 -130.8(5) . . . . ?
C4 N7 C3 N6 0.0(6) . . . . ?
C2 N5 N6 C3 -178.9(4) . . . . ?
C2 N5 C4 N7 178.8(4) . . . . ?
C3 N7 C4 N5 0.3(5) . . . . ?

_shelx_res_file                  
;
TITL yyf-xhh22508-b_auto_a.res in P2(1)/n
    yyf-xhh22508-b_auto.res
    created by SHELXL-2018/3 at 20:08:46 on 07-Aug-2022
REM Old TITL yyf-xhh22508-b_auto_a.res in Pn
REM SHELXT solution in P2(1)/n: R1 0.099, Rweak 0.003, Alpha 0.029
REM <I/s> 0.636 for 103 systematic absences, Orientation as input
REM Formula found by SHELXT: C11 Br2
CELL 0.71073 7.5758 9.6474 11.2541 90 94.383 90
ZERR 4 0.0005 0.0007 0.0006 0 0.006 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Br N Zn
UNIT 16 16 4 28 4
FLAT N6 N5 C4 N7 C3

L.S. 20 0 0
PLAN  10
SIZE 0.12 0.16 0.08
TEMP 22
CONF
FREE C3 C4
list 4
MORE -1
BOND $H
fmap 2 53
acta
OMIT 2 1 0
REM <olex2.extras>
REM <HklSrc "%.\\yyf-xhh22508-b_auto.hkl">
REM </olex2.extras>

WGHT    0.054100    1.590000
FVAR       0.40929
ZN1   5    0.121106    0.280073    0.601649    11.00000    0.02271    0.02626 =
         0.02577   -0.00059    0.00041    0.00083
N5    4    0.569213    0.580849    0.666799    11.00000    0.01721    0.02575 =
         0.02445    0.00087    0.00351    0.00300
N1    4    0.155239    0.454416    0.698721    11.00000    0.02326    0.02631 =
         0.02516    0.00226    0.00246    0.00153
N7    4    0.713379    0.679633    0.531458    11.00000    0.02255    0.02678 =
         0.02680    0.00024    0.00190    0.00119
N4    4    0.243191    0.624943    0.813556    11.00000    0.01942    0.02599 =
         0.02634   -0.00160    0.00497   -0.00132
N6    4    0.548537    0.718985    0.684260    11.00000    0.03479    0.02013 =
         0.03619   -0.00423    0.01032    0.00037
N2    4    0.009999    0.525156    0.731836    11.00000    0.02320    0.03029 =
         0.03257   -0.00313    0.00318    0.00102
N3    4    0.063540    0.626239    0.800062    11.00000    0.02176    0.03102 =
         0.03553   -0.00261    0.00418    0.00013
C1    1    0.294588    0.519458    0.750517    11.00000    0.02145    0.02306 =
         0.02004    0.00245    0.00204   -0.00172
C4    1    0.668233    0.558355    0.575896    11.00000    0.02056    0.02656 =
         0.02407   -0.00421   -0.00158    0.00407
AFIX  43
H4    2    0.700457    0.471887    0.548114    11.00000   -1.20000
AFIX   0
C2    1    0.485804    0.481240    0.742267    11.00000    0.02380    0.02467 =
         0.02510    0.00426    0.00323    0.00230
AFIX  23
H2A   2    0.546828    0.481031    0.821243    11.00000   -1.20000
H2B   2    0.493795    0.388908    0.708983    11.00000   -1.20000
AFIX   0
C3    1    0.637040    0.773966    0.600690    11.00000    0.03248    0.02564 =
         0.03619   -0.00073    0.00462   -0.00158
AFIX  43
H3    2    0.646716    0.869137    0.589760    11.00000   -1.20000
AFIX   0
BR1   3   -0.151749    0.213706    0.503783    11.00000    0.03421    0.04711 =
         0.03958   -0.00601   -0.00519   -0.00037
HKLF 4




REM  yyf-xhh22508-b_auto_a.res in P2(1)/n
REM wR2 = 0.1162, GooF = S = 1.110, Restrained GooF = 1.109 for all data
REM R1 = 0.0399 for 1416 Fo > 4sig(Fo) and 0.0561 for all 1818 data
REM 118 parameters refined using 2 restraints

END

WGHT      0.0541      1.5900

REM Highest difference peak  0.719,  deepest hole -1.032,  1-sigma level  0.137
Q1    1   0.1232  0.3625  0.6055  11.00000  0.05    0.72
Q2    1  -0.2710  0.0681  0.5024  11.00000  0.05    0.71
Q3    1   0.1061  0.2594  0.6493  11.00000  0.05    0.70
Q4    1  -0.1889  0.1139  0.5175  11.00000  0.05    0.61
Q5    1  -0.1537  0.3350  0.5031  11.00000  0.05    0.59
Q6    1  -0.1017  0.3014  0.5429  11.00000  0.05    0.59
Q7    1   0.0980  0.4790  0.7134  11.00000  0.05    0.49
Q8    1   0.1329  0.4589  0.6441  11.00000  0.05    0.46
Q9    1   0.2938  0.6933  0.8166  11.00000  0.05    0.45
Q10   1   0.6617  0.7219  0.5462  11.00000  0.05    0.44
;
_shelx_res_checksum              84972
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.737
_oxdiff_exptl_absorpt_empirical_full_min 0.456
