# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mo_wyj2_121_8_a
_database_code_depnum_ccdc_archive 'CCDC 2548521'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2026-04-23 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_audit_creation_date             2026-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H8 Cl2 Cu N O2 S'
_chemical_formula_sum            'C4 H9 Cl2 Cu N O2 S'
_chemical_formula_weight         269.62
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.6662(3)
_cell_length_b                   6.4320(3)
_cell_length_c                   10.4793(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.209(2)
_cell_angle_gamma                90
_cell_volume                     445.77(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      27.817
_cell_measurement_theta_min      3.725
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.428
_exptl_absorpt_coefficient_mu    3.232
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1611 before and 0.1067 after correction. The Ratio of minimum to maximum transmission is 0.7063. 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    2.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.922
_diffrn_reflns_theta_min         3.080
_diffrn_ambient_temperature      303.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2049
_reflns_number_total             2139
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 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         1.678
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.270
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       0.082(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.156
_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)+(0.1067P)²+0.0374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(3)
 0.06(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All O(H) groups
3.a Ternary CH refined with riding coordinates:
 C2(H2A)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.43458(13) 0.65778(14) 0.87954(9) 0.0434(4) Uani 1 1 d . . . . .
Cl1 Cl 0.1522(3) 0.8216(3) 0.78862(16) 0.0424(5) Uani 1 1 d . . . . .
Cl2 Cl 0.6738(2) 0.8734(3) 0.99895(16) 0.0379(4) Uani 1 1 d . . . . .
S1 S 0.6294(2) 0.5076(2) 0.73857(14) 0.0302(4) Uani 1 1 d . . . . .
O1 O 1.0163(9) 0.2523(13) 0.5873(6) 0.0530(15) Uani 1 1 d . . . . .
O2 O 0.7239(10) 0.1837(16) 0.4641(5) 0.0581(18) Uani 1 1 d . . . . .
H2 H 0.773(19) 0.18(3) 0.412(11) 0.070 Uiso 1 1 d R . . . .
N1 N 0.8611(9) 0.1798(12) 0.8078(5) 0.0407(14) Uani 1 1 d . . . . .
H1A H 0.830332 0.093898 0.869011 0.049 Uiso 1 1 calc R . . . .
H1B H 0.990138 0.159283 0.797504 0.049 Uiso 1 1 calc R . . . .
C1 C 0.8436(10) 0.1986(12) 0.5732(7) 0.0378(14) Uani 1 1 d . . . . .
C2 C 0.7292(10) 0.1312(11) 0.6834(6) 0.0372(14) Uani 1 1 d . . . . .
H2A H 0.700728 -0.018213 0.677669 0.045 Uiso 1 1 calc R . . . .
C3 C 0.5363(10) 0.2509(13) 0.6897(6) 0.0366(14) Uani 1 1 d . . . . .
H3A H 0.457777 0.191122 0.752417 0.044 Uiso 1 1 calc R . . . .
H3B H 0.454246 0.254971 0.606435 0.044 Uiso 1 1 calc R . . . .
C4 C 0.8333(11) 0.3990(14) 0.8486(7) 0.0419(15) Uani 1 1 d . . . . .
H4A H 0.956591 0.477825 0.845283 0.050 Uiso 1 1 calc R . . . .
H4B H 0.799614 0.402911 0.936010 0.050 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
Cu1 0.0387(5) 0.0415(6) 0.0499(6) -0.0050(4) 0.0053(3) 0.0098(4)
Cl1 0.0416(9) 0.0414(9) 0.0447(9) 0.0025(7) 0.0068(6) 0.0186(7)
Cl2 0.0368(8) 0.0340(8) 0.0432(8) -0.0068(6) 0.0066(6) -0.0043(6)
S1 0.0294(7) 0.0282(8) 0.0333(7) 0.0007(6) 0.0045(5) 0.0067(6)
O1 0.038(3) 0.071(5) 0.053(3) 0.003(3) 0.014(2) 0.002(3)
O2 0.051(3) 0.086(6) 0.038(3) -0.004(3) 0.009(2) -0.011(3)
N1 0.043(3) 0.043(3) 0.036(3) 0.007(3) 0.007(2) 0.019(3)
C1 0.038(3) 0.036(4) 0.040(3) -0.004(3) 0.010(2) 0.004(3)
C2 0.042(3) 0.030(3) 0.041(3) -0.001(3) 0.011(3) 0.005(3)
C3 0.031(3) 0.039(4) 0.041(3) -0.004(3) 0.011(2) -0.008(3)
C4 0.037(3) 0.040(4) 0.047(3) 0.006(3) -0.003(3) 0.004(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
Cu1 Cl1 2.2610(18) . ?
Cu1 Cl2 2.392(2) 2_647 ?
Cu1 Cl2 2.3521(19) . ?
Cu1 S1 2.2984(16) . ?
S1 C3 1.815(8) . ?
S1 C4 1.809(7) . ?
O1 C1 1.194(10) . ?
O2 H2 0.67(12) . ?
O2 C1 1.312(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.510(9) . ?
N1 C4 1.492(11) . ?
C1 C2 1.525(9) . ?
C2 H2A 0.9800 . ?
C2 C3 1.507(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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
Cl1 Cu1 Cl2 114.99(8) . . ?
Cl1 Cu1 Cl2 106.83(8) . 2_647 ?
Cl1 Cu1 S1 115.64(7) . . ?
Cl2 Cu1 Cl2 113.44(4) . 2_647 ?
S1 Cu1 Cl2 100.94(7) . . ?
S1 Cu1 Cl2 104.70(7) . 2_647 ?
Cu1 Cl2 Cu1 120.28(7) . 2_657 ?
C3 S1 Cu1 111.3(2) . . ?
C4 S1 Cu1 101.1(3) . . ?
C4 S1 C3 91.8(4) . . ?
C1 O2 H2 114(10) . . ?
H1A N1 H1B 108.0 . . ?
C2 N1 H1A 109.4 . . ?
C2 N1 H1B 109.4 . . ?
C4 N1 H1A 109.4 . . ?
C4 N1 H1B 109.4 . . ?
C4 N1 C2 111.3(5) . . ?
O1 C1 O2 126.9(7) . . ?
O1 C1 C2 123.7(7) . . ?
O2 C1 C2 109.4(6) . . ?
N1 C2 C1 107.6(6) . . ?
N1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C3 C2 N1 105.3(5) . . ?
C3 C2 C1 113.4(6) . . ?
C3 C2 H2A 110.1 . . ?
S1 C3 H3A 111.3 . . ?
S1 C3 H3B 111.3 . . ?
C2 C3 S1 102.3(4) . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
S1 C4 H4A 110.3 . . ?
S1 C4 H4B 110.3 . . ?
N1 C4 S1 107.0(5) . . ?
N1 C4 H4A 110.3 . . ?
N1 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 Cl1 0.67(12) 2.41(13) 3.006(6) 150(19) 2_646 yes
N1 H1A Cl2 0.89 2.30 3.175(7) 166.0 1_545 yes
N1 H1B Cl1 0.89 2.43 3.035(7) 125.3 1_645 yes

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
Cu1 S1 C3 C2 -142.2(4) . . . . ?
Cu1 S1 C4 N1 131.8(4) . . . . ?
O1 C1 C2 N1 9.2(11) . . . . ?
O1 C1 C2 C3 125.3(9) . . . . ?
O2 C1 C2 N1 -172.0(7) . . . . ?
O2 C1 C2 C3 -55.8(9) . . . . ?
N1 C2 C3 S1 48.1(6) . . . . ?
C1 C2 C3 S1 -69.4(6) . . . . ?
C2 N1 C4 S1 6.1(7) . . . . ?
C3 S1 C4 N1 19.7(5) . . . . ?
C4 S1 C3 C2 -39.5(5) . . . . ?
C4 N1 C2 C1 85.5(7) . . . . ?
C4 N1 C2 C3 -35.8(7) . . . . ?

_iucr_refine_instructions_details 
;
TITL mo_WYJ2_121_8_a.res in P2(1)
    mo_wyj2_121_8_a.res
    created by SHELXL-2018/3 at 16:54:05 on 22-Apr-2026
CELL 0.71073 6.6662 6.432 10.4793 90 97.209 90
ZERR 2 0.0003 0.0003 0.0006 0 0.002 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H Cl Cu N O S
UNIT 8 18 4 2 2 4 2
EQIV $1 1-X,-0.5+Y,1-Z
EQIV $2 +X,-1+Y,+Z
EQIV $3 1+X,-1+Y,+Z

L.S. 6
PLAN  10 0 0
SIZE 0.041 0.304 0.316
TEMP 29.85
HTAB O2 Cl1_$1
HTAB N1 Cl2_$2
HTAB N1 Cl1_$3
CONF
BOND $H
MORE -1
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
REM <olex2.extras>
REM <HklSrc "%.\\mo_WYJ2_121_8_a.hkl">
REM </olex2.extras>

WGHT    0.106700    0.037400
EXTI    0.081601
BASF   0.06192
FVAR       1.03101
CU1   4    0.434583    0.657780    0.879537    11.00000    0.03872    0.04150 =
         0.04990   -0.00502    0.00533    0.00984
CL1   3    0.152180    0.821613    0.788616    11.00000    0.04162    0.04135 =
         0.04469    0.00254    0.00680    0.01859
CL2   3    0.673824    0.873438    0.998952    11.00000    0.03681    0.03399 =
         0.04319   -0.00678    0.00658   -0.00431
S1    7    0.629378    0.507619    0.738571    11.00000    0.02945    0.02817 =
         0.03328    0.00070    0.00454    0.00675
O1    6    1.016347    0.252329    0.587315    11.00000    0.03753    0.07071 =
         0.05287    0.00287    0.01420    0.00177
O2    6    0.723918    0.183669    0.464134    11.00000    0.05074    0.08625 =
         0.03836   -0.00429    0.00939   -0.01134
H2    2    0.772670    0.178759    0.412322    11.00000   -1.20000
N1    5    0.861109    0.179800    0.807783    11.00000    0.04345    0.04269 =
         0.03635    0.00709    0.00650    0.01859
AFIX  23
H1A   2    0.830332    0.093898    0.869011    11.00000   -1.20000
H1B   2    0.990138    0.159283    0.797504    11.00000   -1.20000
AFIX   0
C1    1    0.843558    0.198586    0.573180    11.00000    0.03828    0.03617 =
         0.04023   -0.00428    0.00985    0.00381
C2    1    0.729235    0.131196    0.683436    11.00000    0.04219    0.02954 =
         0.04114   -0.00076    0.01060    0.00500
AFIX  13
H2A   2    0.700728   -0.018213    0.677669    11.00000   -1.20000
AFIX   0
C3    1    0.536337    0.250852    0.689653    11.00000    0.03100    0.03938 =
         0.04106   -0.00429    0.01122   -0.00776
AFIX  23
H3A   2    0.457777    0.191122    0.752417    11.00000   -1.20000
H3B   2    0.454246    0.254971    0.606435    11.00000   -1.20000
AFIX   0
C4    1    0.833314    0.399000    0.848646    11.00000    0.03671    0.04010 =
         0.04685    0.00613   -0.00296    0.00415
AFIX  23
H4A   2    0.956591    0.477825    0.845283    11.00000   -1.20000
H4B   2    0.799614    0.402911    0.936010    11.00000   -1.20000
AFIX   0
HKLF 4




REM  mo_WYJ2_121_8_a.res in P2(1)
REM wR2 = 0.1496, GooF = S = 1.156, Restrained GooF = 1.156 for all data
REM R1 = 0.0559 for 2049 Fo > 4sig(Fo) and 0.0578 for all 2139 data
REM 105 parameters refined using 1 restraints

END  
     
WGHT      0.1067      0.0374 

REM Highest difference peak  1.678,  deepest hole -0.892,  1-sigma level  0.270
Q1    1   0.4819  0.7986  0.9754  11.00000  0.05    1.68
Q2    1   0.4725  0.5229  0.9710  11.00000  0.05    1.52
Q3    1   0.2217  0.6943  0.8786  11.00000  0.05    0.99
Q4    1   0.3406  0.7691  0.7953  11.00000  0.05    0.90
Q5    1   0.5818  0.7278  0.9200  11.00000  0.05    0.90
Q6    1   0.6787  0.3911  0.8256  11.00000  0.05    0.87
Q7    1   0.1848  0.9399  0.8765  11.00000  0.05    0.79
Q8    1   0.3981  0.5217  0.7871  11.00000  0.05    0.75
Q9    1   0.6515  0.6090  0.8262  11.00000  0.05    0.73
Q10   1   0.0747  0.9450  0.7046  11.00000  0.05    0.64

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0559 for 2049 Fo > 4sig(Fo) and 0.0578 for all 24438 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.68, deepest hole -0.89
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0578
  REM R1_gt = 0.0559
  REM wR_ref = 0.1496
  REM GOOF = 1.156
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 24438
  REM Reflections_gt = 2049
  REM Parameters = n/a
  REM Hole = -0.89
  REM Peak = 1.68
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(3)
2 0.06(3)

####################################################################### 
# 
# 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_mo_pq1_19_14_300k_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2548522'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2026-04-23 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_audit_creation_date             2026-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H14 Cl2 N2 O4 S2 Zn'
_chemical_formula_sum            'C8 H14 Cl2 N2 O4 S2 Zn'
_chemical_formula_weight         402.60
_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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.3335(4)
_cell_length_b                   8.6765(4)
_cell_length_c                   13.4040(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.103(2)
_cell_angle_gamma                90
_cell_volume                     735.50(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5439
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      3.22
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1402 before and 0.0677 after correction. The Ratio of minimum to maximum transmission is 0.8159. 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    1.818
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12242
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         2.798
_diffrn_ambient_temperature      302.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω 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         0.710
_reflns_Friedel_fraction_full    0.829
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                2538
_reflns_number_total             3075
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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         0.269
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 893 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.032
_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)+(0.0144P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0638
_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,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B)
;
_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 0.47161(8) 0.41578(6) 0.28479(3) 0.03740(15) Uani 1 1 d . . . . .
Cl1 Cl 0.3918(2) 0.18741(16) 0.21219(10) 0.0467(3) Uani 1 1 d . . . . .
Cl2 Cl 0.82418(19) 0.43905(19) 0.31364(9) 0.0552(4) Uani 1 1 d . . . . .
S1 S -0.0877(2) 0.7304(2) 0.01696(12) 0.0588(4) Uani 1 1 d . . . . .
S2 S -0.0261(2) 0.36034(16) 0.62374(9) 0.0483(4) Uani 1 1 d . . . . .
O1 O 0.3711(6) 0.5976(5) 0.2086(3) 0.0549(11) Uani 1 1 d . . . . .
O2 O 0.4606(5) 0.5409(4) 0.0539(2) 0.0476(9) Uani 1 1 d . . . . .
O3 O 0.3325(5) 0.4611(4) 0.4081(2) 0.0440(10) Uani 1 1 d . . . . .
O4 O 0.5180(7) 0.2940(5) 0.5037(3) 0.0667(12) Uani 1 1 d . . . . .
N1 N 0.3016(6) 0.7910(5) -0.0281(3) 0.0354(9) Uani 1 1 d . . . . .
H1A H 0.374108 0.873544 -0.045834 0.042 Uiso 1 1 calc R . . . .
H1B H 0.364757 0.707961 -0.051667 0.042 Uiso 1 1 calc R . . . .
N2 N 0.1647(6) 0.6031(5) 0.5532(3) 0.0426(10) Uani 1 1 d . . . . .
H2A H 0.197664 0.694369 0.580015 0.051 Uiso 1 1 calc R . . . .
H2B H 0.159703 0.613806 0.487038 0.051 Uiso 1 1 calc R . . . .
C1 C 0.3855(7) 0.6252(6) 0.1171(3) 0.0345(11) Uani 1 1 d . . . . .
C2 C 0.3043(8) 0.7819(6) 0.0839(3) 0.0375(11) Uani 1 1 d . . . . .
H2 H 0.399483 0.861383 0.112424 0.045 Uiso 1 1 calc R . . . .
C3 C 0.0828(9) 0.8146(7) 0.1136(4) 0.0601(17) Uani 1 1 d . . . . .
H3A H 0.058746 0.924805 0.117866 0.072 Uiso 1 1 calc R . . . .
H3B H 0.058230 0.768418 0.177844 0.072 Uiso 1 1 calc R . . . .
C4 C 0.0817(8) 0.8007(7) -0.0729(4) 0.0474(13) Uani 1 1 d . . . . .
H4A H 0.067583 0.739057 -0.133250 0.057 Uiso 1 1 calc R . . . .
H4B H 0.046420 0.906683 -0.089845 0.057 Uiso 1 1 calc R . . . .
C5 C 0.4017(6) 0.4041(7) 0.4909(3) 0.0341(9) Uani 1 1 d . . . . .
C6 C 0.3335(7) 0.4907(6) 0.5832(3) 0.0338(10) Uani 1 1 d . . . . .
H6 H 0.455508 0.547312 0.612555 0.041 Uiso 1 1 calc R . . . .
C7 C 0.2476(7) 0.3873(6) 0.6628(3) 0.0396(12) Uani 1 1 d . . . . .
H7A H 0.261267 0.436091 0.727881 0.048 Uiso 1 1 calc R . . . .
H7B H 0.321816 0.289455 0.665851 0.048 Uiso 1 1 calc R . . . .
C8 C -0.0453(8) 0.5571(7) 0.5840(4) 0.0499(13) Uani 1 1 d . . . . .
H8A H -0.149167 0.567163 0.528471 0.060 Uiso 1 1 calc R . . . .
H8B H -0.087988 0.621909 0.638272 0.060 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
Zn1 0.0467(3) 0.0382(3) 0.0273(2) 0.0026(3) 0.00142(19) 0.0035(3)
Cl1 0.0637(9) 0.0398(8) 0.0362(7) -0.0001(5) -0.0008(6) -0.0043(6)
Cl2 0.0423(6) 0.0647(11) 0.0587(7) -0.0006(7) 0.0044(5) 0.0000(7)
S1 0.0434(8) 0.0607(10) 0.0734(10) 0.0185(8) 0.0113(7) 0.0058(7)
S2 0.0569(8) 0.0487(9) 0.0400(7) 0.0016(6) 0.0076(6) -0.0194(6)
O1 0.081(3) 0.048(2) 0.036(2) 0.0109(18) 0.0056(19) 0.018(2)
O2 0.057(2) 0.038(2) 0.048(2) 0.0022(17) 0.0154(17) 0.0119(18)
O3 0.0399(17) 0.064(3) 0.0286(16) 0.0022(15) 0.0013(13) 0.0045(16)
O4 0.083(3) 0.065(3) 0.054(2) 0.0047(19) 0.016(2) 0.039(2)
N1 0.048(2) 0.026(2) 0.033(2) 0.0003(16) 0.0090(18) -0.0060(17)
N2 0.046(2) 0.031(2) 0.052(2) 0.003(2) 0.0140(19) 0.0018(19)
C1 0.032(2) 0.033(3) 0.038(3) 0.003(2) 0.001(2) -0.002(2)
C2 0.052(3) 0.028(3) 0.032(2) -0.0027(19) -0.004(2) 0.002(2)
C3 0.087(4) 0.057(4) 0.037(3) 0.011(3) 0.013(3) 0.040(3)
C4 0.056(3) 0.046(3) 0.039(3) 0.004(2) -0.007(2) -0.004(3)
C5 0.032(2) 0.036(3) 0.035(2) 0.001(3) 0.0030(17) 0.001(2)
C6 0.033(2) 0.038(3) 0.030(2) -0.0020(19) 0.0012(19) 0.000(2)
C7 0.054(3) 0.037(3) 0.028(2) 0.001(2) 0.0015(19) -0.005(2)
C8 0.041(3) 0.054(4) 0.056(3) 0.002(3) 0.013(2) 0.001(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
Zn1 Cl1 2.2528(14) . ?
Zn1 Cl2 2.2546(13) . ?
Zn1 O1 1.966(4) . ?
Zn1 O3 1.955(3) . ?
S1 C3 1.796(6) . ?
S1 C4 1.764(5) . ?
S2 C7 1.799(5) . ?
S2 C8 1.790(6) . ?
O1 C1 1.258(5) . ?
O2 C1 1.234(6) . ?
O3 C5 1.271(5) . ?
O4 C5 1.213(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.503(5) . ?
N1 C4 1.489(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C6 1.487(6) . ?
N2 C8 1.469(6) . ?
C1 C2 1.512(7) . ?
C2 H2 0.9800 . ?
C2 C3 1.506(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.529(6) . ?
C6 H6 0.9800 . ?
C6 C7 1.517(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
Cl1 Zn1 Cl2 110.48(6) . . ?
O1 Zn1 Cl1 115.00(12) . . ?
O1 Zn1 Cl2 107.87(13) . . ?
O3 Zn1 Cl1 116.19(11) . . ?
O3 Zn1 Cl2 108.93(9) . . ?
O3 Zn1 O1 97.47(14) . . ?
C4 S1 C3 89.3(2) . . ?
C8 S2 C7 90.7(2) . . ?
C1 O1 Zn1 128.4(4) . . ?
C5 O3 Zn1 120.7(3) . . ?
H1A N1 H1B 108.0 . . ?
C2 N1 H1A 109.3 . . ?
C2 N1 H1B 109.3 . . ?
C4 N1 H1A 109.3 . . ?
C4 N1 H1B 109.3 . . ?
C4 N1 C2 111.4(4) . . ?
H2A N2 H2B 107.7 . . ?
C6 N2 H2A 108.9 . . ?
C6 N2 H2B 108.9 . . ?
C8 N2 H2A 108.9 . . ?
C8 N2 H2B 108.9 . . ?
C8 N2 C6 113.2(4) . . ?
O1 C1 C2 114.6(4) . . ?
O2 C1 O1 127.4(5) . . ?
O2 C1 C2 117.9(4) . . ?
N1 C2 C1 109.1(4) . . ?
N1 C2 H2 109.0 . . ?
N1 C2 C3 107.1(4) . . ?
C1 C2 H2 109.0 . . ?
C3 C2 C1 113.5(4) . . ?
C3 C2 H2 109.0 . . ?
S1 C3 H3A 110.7 . . ?
S1 C3 H3B 110.7 . . ?
C2 C3 S1 105.3(3) . . ?
C2 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
S1 C4 H4A 110.3 . . ?
S1 C4 H4B 110.3 . . ?
N1 C4 S1 107.2(3) . . ?
N1 C4 H4A 110.3 . . ?
N1 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
O3 C5 C6 114.6(4) . . ?
O4 C5 O3 127.4(4) . . ?
O4 C5 C6 117.9(4) . . ?
N2 C6 C5 109.5(4) . . ?
N2 C6 H6 108.6 . . ?
N2 C6 C7 107.4(4) . . ?
C5 C6 H6 108.6 . . ?
C7 C6 C5 113.9(4) . . ?
C7 C6 H6 108.6 . . ?
S2 C7 H7A 110.9 . . ?
S2 C7 H7B 110.9 . . ?
C6 C7 S2 104.4(3) . . ?
C6 C7 H7A 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
S2 C8 H8A 110.3 . . ?
S2 C8 H8B 110.3 . . ?
N2 C8 S2 107.2(4) . . ?
N2 C8 H8A 110.3 . . ?
N2 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O2 0.89 1.80 2.673(5) 167.7 2_655 yes
N1 H1B Cl1 0.89 2.72 3.344(4) 128.2 2_655 yes
N1 H1B O2 0.89 2.09 2.609(5) 116.1 . yes
N2 H2A Cl2 0.89 2.57 3.417(5) 160.5 2_656 yes
N2 H2B S2 0.89 2.71 3.339(4) 128.4 2_556 yes
N2 H2B O3 0.89 2.05 2.579(5) 117.1 . yes

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 O1 C1 O2 2.5(8) . . . . ?
Zn1 O1 C1 C2 -176.0(3) . . . . ?
Zn1 O3 C5 O4 -18.6(7) . . . . ?
Zn1 O3 C5 C6 159.1(3) . . . . ?
O1 C1 C2 N1 -172.0(4) . . . . ?
O1 C1 C2 C3 -52.7(6) . . . . ?
O2 C1 C2 N1 9.3(6) . . . . ?
O2 C1 C2 C3 128.6(5) . . . . ?
O3 C5 C6 N2 11.7(6) . . . . ?
O3 C5 C6 C7 131.9(4) . . . . ?
O4 C5 C6 N2 -170.4(5) . . . . ?
O4 C5 C6 C7 -50.2(6) . . . . ?
N1 C2 C3 S1 35.4(5) . . . . ?
N2 C6 C7 S2 37.3(4) . . . . ?
C1 C2 C3 S1 -85.0(4) . . . . ?
C2 N1 C4 S1 -20.4(5) . . . . ?
C3 S1 C4 N1 35.6(4) . . . . ?
C4 S1 C3 C2 -41.6(4) . . . . ?
C4 N1 C2 C1 113.2(4) . . . . ?
C4 N1 C2 C3 -10.0(5) . . . . ?
C5 C6 C7 S2 -84.2(4) . . . . ?
C6 N2 C8 S2 -12.1(5) . . . . ?
C7 S2 C8 N2 29.7(4) . . . . ?
C8 S2 C7 C6 -38.8(4) . . . . ?
C8 N2 C6 C5 107.6(5) . . . . ?
C8 N2 C6 C7 -16.6(6) . . . . ?

_iucr_refine_instructions_details 
;
TITL mo_PQ1_19_14_300K_0ma_a.res in P2(1)
    mo_pq1_19_14_300k_0ma_a.res
    created by SHELXL-2018/3 at 17:06:49 on 22-Apr-2026
CELL 0.71073 6.3335 8.6765 13.404 90 93.103 90
ZERR 2 0.0004 0.0004 0.0007 0 0.002 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H Cl N O S Zn
UNIT 16 28 4 4 8 4 2
EQIV $1 1-X,0.5+Y,-Z
EQIV $2 1-X,0.5+Y,1-Z
EQIV $3 -X,0.5+Y,1-Z

L.S. 4
PLAN  4 0 0
SIZE 0.04 0.2 0.3
TEMP 28.85
HTAB N1 O2_$1
HTAB N1 Cl1_$1
HTAB N1 O2
HTAB N2 Cl2_$2
HTAB N2 S2_$3
HTAB N2 O3
CONF
BOND $H
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\mo_PQ1_19_14_300K_0ma_a.hkl">
REM </olex2.extras>

WGHT    0.014400
FVAR       0.84084
ZN1   7    0.471607    0.415779    0.284787    11.00000    0.04668    0.03817 =
         0.02728    0.00260    0.00142    0.00346
CL1   3    0.391786    0.187413    0.212188    11.00000    0.06368    0.03978 =
         0.03620   -0.00011   -0.00082   -0.00434
CL2   3    0.824175    0.439054    0.313636    11.00000    0.04228    0.06470 =
         0.05866   -0.00057    0.00438    0.00000
S1    6   -0.087665    0.730448    0.016955    11.00000    0.04336    0.06067 =
         0.07341    0.01851    0.01132    0.00582
S2    6   -0.026141    0.360343    0.623739    11.00000    0.05689    0.04865 =
         0.04001    0.00161    0.00756   -0.01940
O1    5    0.371143    0.597585    0.208603    11.00000    0.08118    0.04801 =
         0.03570    0.01094    0.00558    0.01771
O2    5    0.460564    0.540892    0.053858    11.00000    0.05724    0.03835 =
         0.04850    0.00220    0.01537    0.01195
O3    5    0.332530    0.461078    0.408121    11.00000    0.03987    0.06351 =
         0.02857    0.00216    0.00132    0.00455
O4    5    0.518011    0.294009    0.503727    11.00000    0.08259    0.06460 =
         0.05412    0.00473    0.01617    0.03851
N1    4    0.301649    0.790982   -0.028098    11.00000    0.04807    0.02629 =
         0.03252    0.00026    0.00901   -0.00600
AFIX  23
H1A   2    0.374108    0.873544   -0.045834    11.00000   -1.20000
H1B   2    0.364757    0.707961   -0.051667    11.00000   -1.20000
AFIX   0
N2    4    0.164677    0.603107    0.553159    11.00000    0.04577    0.03085 =
         0.05235    0.00256    0.01400    0.00177
AFIX  23
H2A   2    0.197664    0.694369    0.580015    11.00000   -1.20000
H2B   2    0.159703    0.613806    0.487038    11.00000   -1.20000
AFIX   0
C1    1    0.385455    0.625171    0.117098    11.00000    0.03232    0.03327 =
         0.03799    0.00292    0.00148   -0.00231
C2    1    0.304308    0.781878    0.083906    11.00000    0.05220    0.02788 =
         0.03176   -0.00269   -0.00434    0.00240
AFIX  13
H2    2    0.399483    0.861383    0.112424    11.00000   -1.20000
AFIX   0
C3    1    0.082791    0.814647    0.113609    11.00000    0.08686    0.05700 =
         0.03743    0.01094    0.01271    0.04043
AFIX  23
H3A   2    0.058746    0.924805    0.117866    11.00000   -1.20000
H3B   2    0.058230    0.768418    0.177844    11.00000   -1.20000
AFIX   0
C4    1    0.081671    0.800740   -0.072902    11.00000    0.05611    0.04566 =
         0.03921    0.00416   -0.00749   -0.00390
AFIX  23
H4A   2    0.067583    0.739057   -0.133250    11.00000   -1.20000
H4B   2    0.046420    0.906683   -0.089845    11.00000   -1.20000
AFIX   0
C5    1    0.401683    0.404089    0.490931    11.00000    0.03189    0.03563 =
         0.03495    0.00052    0.00303    0.00102
C6    1    0.333485    0.490683    0.583220    11.00000    0.03347    0.03831 =
         0.02955   -0.00197    0.00124    0.00042
AFIX  13
H6    2    0.455508    0.547312    0.612555    11.00000   -1.20000
AFIX   0
C7    1    0.247574    0.387264    0.662752    11.00000    0.05379    0.03685 =
         0.02816    0.00100    0.00152   -0.00545
AFIX  23
H7A   2    0.261267    0.436091    0.727881    11.00000   -1.20000
H7B   2    0.321816    0.289455    0.665851    11.00000   -1.20000
AFIX   0
C8    1   -0.045283    0.557065    0.583965    11.00000    0.04087    0.05356 =
         0.05641    0.00217    0.01288    0.00077
AFIX  23
H8A   2   -0.149167    0.567163    0.528471    11.00000   -1.20000
H8B   2   -0.087988    0.621909    0.638272    11.00000   -1.20000
AFIX   0
HKLF 4




REM  mo_PQ1_19_14_300K_0ma_a.res in P2(1)
REM wR2 = 0.0638, GooF = S = 1.032, Restrained GooF = 1.032 for all data
REM R1 = 0.0316 for 2538 Fo > 4sig(Fo) and 0.0463 for all 3075 data
REM 172 parameters refined using 1 restraints

END  
     
WGHT      0.0144      0.0000 

REM Highest difference peak  0.269,  deepest hole -0.335,  1-sigma level  0.062
Q1    1  -0.0338  0.7905  0.0562  11.00000  0.05    0.27
Q2    1   0.3216  0.4777  0.2020  11.00000  0.05    0.26
Q3    1   0.6016  0.3653  0.2205  11.00000  0.05    0.25
Q4    1   0.7120  0.3964  0.2822  11.00000  0.05    0.24

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0316 for 2538 Fo > 4sig(Fo) and 0.0463 for all 12254 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.27, deepest hole -0.34
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0463
  REM R1_gt = 0.0316
  REM wR_ref = 0.0638
  REM GOOF = 1.032
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 12254
  REM Reflections_gt = 2538
  REM Parameters = n/a
  REM Hole = -0.34
  REM Peak = 0.27
  REM Flack = 0.014(11)

  
;
_olex2_submission_special_instructions 'No special instructions were received'
