# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_250116_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2393652'
loop_
_audit_author_name
_audit_author_address
'Li Haitao'
;Heze University
China
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_audit_creation_date             2025-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Cu, C24 H42 N3 O3, C H4 O, Cl, H2 O'
_chemical_formula_sum            'C25 H48 Cl5 Cu N3 O5'
_chemical_formula_weight         711.45
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.361(2)
_cell_length_b                   13.865(2)
_cell_length_c                   16.142(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.825(5)
_cell_angle_gamma                90
_cell_volume                     3202.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9157
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1239 before and 0.1052 after correction.
The Ratio of minimum to maximum transmission is 0.7472.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37912
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.468
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4736
_reflns_number_total             5550
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.061
_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     360
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.032
_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)+(0.0477P)²+2.1316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5C,H5D)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.76890(2) 0.84516(2) 0.41057(2) 0.03316(11) Uani 1 1 d . . . . .
Cl1 Cl 0.78050(6) 0.69904(6) 0.47001(5) 0.0540(2) Uani 1 1 d . . . . .
Cl2 Cl 0.91389(5) 0.86452(6) 0.37261(5) 0.0516(2) Uani 1 1 d . . . . .
Cl3 Cl 0.68453(5) 0.89182(5) 0.29522(4) 0.04392(18) Uani 1 1 d . . . . .
Cl4 Cl 0.68643(5) 0.92212(5) 0.50758(4) 0.04008(17) Uani 1 1 d . . . . .
O1 O 1.01271(12) 0.48226(14) 0.59853(12) 0.0393(4) Uani 1 1 d . . . . .
C1 C 0.93190(19) 0.54149(19) 0.59931(18) 0.0393(6) Uani 1 1 d . . . . .
H1A H 0.894770 0.535764 0.546493 0.047 Uiso 1 1 calc R U . . .
H1B H 0.950725 0.608367 0.606458 0.047 Uiso 1 1 calc R U . . .
N1 N 0.84615(13) 0.40844(14) 0.66130(12) 0.0260(4) Uani 1 1 d . . . . .
H1 H 0.801012 0.401543 0.612649 0.031 Uiso 1 1 calc R U . . .
O2 O 0.93035(17) -0.17642(17) 0.67079(14) 0.0590(6) Uani 1 1 d . . . . .
N2 N 0.78135(14) -0.04712(14) 0.70269(12) 0.0300(4) Uani 1 1 d . . . . .
H2 H 0.739595 -0.049065 0.651470 0.036 Uiso 1 1 calc R U . . .
C2 C 0.87390(19) 0.51250(18) 0.66854(17) 0.0362(6) Uani 1 1 d . . . . .
H2A H 0.909361 0.523202 0.721577 0.043 Uiso 1 1 calc R U . . .
H2B H 0.818224 0.552315 0.666758 0.043 Uiso 1 1 calc R U . . .
C3 C 0.98317(18) 0.3859(2) 0.57979(17) 0.0359(6) Uani 1 1 d . . . . .
H3A H 1.037347 0.345671 0.573212 0.043 Uiso 1 1 calc R U . . .
H3B H 0.944035 0.385056 0.527796 0.043 Uiso 1 1 calc R U . . .
N3 N 0.54241(13) 0.24199(14) 0.50433(12) 0.0275(4) Uani 1 1 d . . . . .
H3 H 0.597206 0.284313 0.506362 0.033 Uiso 1 1 calc R U . . .
O3 O 0.51594(16) 0.19228(17) 0.33158(12) 0.0527(5) Uani 1 1 d . . . . .
C4 C 0.92938(18) 0.34584(18) 0.64814(17) 0.0325(5) Uani 1 1 d . . . . .
H4A H 0.969870 0.342429 0.699276 0.039 Uiso 1 1 calc R U . . .
H4B H 0.908437 0.281002 0.633743 0.039 Uiso 1 1 calc R U . . .
C5 C 0.79861(17) 0.37729(18) 0.73765(15) 0.0305(5) Uani 1 1 d . . . . .
H5A H 0.845780 0.363767 0.782743 0.037 Uiso 1 1 calc R U . . .
H5B H 0.759894 0.429616 0.755091 0.037 Uiso 1 1 calc R U . . .
C6 C 0.73925(16) 0.28937(17) 0.72071(14) 0.0259(5) Uani 1 1 d . . . . .
C7 C 0.76996(16) 0.19739(18) 0.74864(14) 0.0276(5) Uani 1 1 d . . . . .
C8 C 0.86297(19) 0.1861(2) 0.79991(17) 0.0382(6) Uani 1 1 d . . . . .
H8A H 0.910402 0.168903 0.764077 0.057 Uiso 1 1 calc R U . . .
H8B H 0.857885 0.136368 0.840668 0.057 Uiso 1 1 calc R U . . .
H8C H 0.879403 0.245865 0.827382 0.057 Uiso 1 1 calc R U . . .
C9 C 0.71201(16) 0.11776(17) 0.73031(14) 0.0266(5) Uani 1 1 d . . . . .
C10 C 0.73845(19) 0.01887(18) 0.76456(15) 0.0328(5) Uani 1 1 d . . . . .
H10A H 0.683006 -0.011897 0.782694 0.039 Uiso 1 1 calc R U . . .
H10B H 0.782620 0.026572 0.812967 0.039 Uiso 1 1 calc R U . . .
C11 C 0.87574(19) -0.0132(2) 0.68158(17) 0.0378(6) Uani 1 1 d . . . . .
H11A H 0.915391 -0.002291 0.732377 0.045 Uiso 1 1 calc R U . . .
H11B H 0.869284 0.047407 0.651650 0.045 Uiso 1 1 calc R U . . .
C12 C 0.9205(2) -0.0869(2) 0.62901(19) 0.0489(7) Uani 1 1 d . . . . .
H12A H 0.882313 -0.095334 0.577014 0.059 Uiso 1 1 calc R U . . .
H12B H 0.981434 -0.063927 0.616215 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8400(3) -0.2134(2) 0.6839(2) 0.0587(9) Uani 1 1 d . . . . .
H13A H 0.846488 -0.276495 0.709714 0.070 Uiso 1 1 calc R U . . .
H13B H 0.803911 -0.220876 0.630722 0.070 Uiso 1 1 calc R U . . .
C14 C 0.7886(2) -0.14720(19) 0.73856(19) 0.0470(7) Uani 1 1 d . . . . .
H14A H 0.726441 -0.172422 0.744022 0.056 Uiso 1 1 calc R U . . .
H14B H 0.821447 -0.144756 0.793560 0.056 Uiso 1 1 calc R U . . .
C15 C 0.62549(16) 0.12781(17) 0.68216(14) 0.0265(5) Uani 1 1 d . . . . .
C16 C 0.56190(18) 0.04179(18) 0.66713(17) 0.0354(6) Uani 1 1 d . . . . .
H16A H 0.501478 0.063108 0.644371 0.053 Uiso 1 1 calc R U . . .
H16B H 0.555838 0.008925 0.718751 0.053 Uiso 1 1 calc R U . . .
H16C H 0.587926 -0.001389 0.628715 0.053 Uiso 1 1 calc R U . . .
C17 C 0.59799(16) 0.21949(17) 0.65236(14) 0.0253(5) Uani 1 1 d . . . . .
C18 C 0.51230(16) 0.23342(18) 0.59222(14) 0.0290(5) Uani 1 1 d . . . . .
H18A H 0.479352 0.291368 0.606510 0.035 Uiso 1 1 calc R U . . .
H18B H 0.470365 0.178985 0.595599 0.035 Uiso 1 1 calc R U . . .
C19 C 0.57036(19) 0.14562(18) 0.47118(16) 0.0335(6) Uani 1 1 d . . . . .
H19A H 0.624581 0.121403 0.504700 0.040 Uiso 1 1 calc R U . . .
H19B H 0.519732 0.099916 0.474846 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5929(2) 0.1545(2) 0.38215(18) 0.0447(7) Uani 1 1 d . . . . .
H20A H 0.646438 0.196631 0.379151 0.054 Uiso 1 1 calc R U . . .
H20B H 0.609120 0.091600 0.361455 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4958(2) 0.2871(2) 0.35868(18) 0.0521(8) Uani 1 1 d . . . . .
H21A H 0.445882 0.314419 0.321808 0.062 Uiso 1 1 calc R U . . .
H21B H 0.550718 0.327350 0.355933 0.062 Uiso 1 1 calc R U . . .
C22 C 0.46724(19) 0.2868(2) 0.44630(17) 0.0401(6) Uani 1 1 d . . . . .
H22A H 0.456053 0.352462 0.463724 0.048 Uiso 1 1 calc R U . . .
H22B H 0.409609 0.250753 0.448408 0.048 Uiso 1 1 calc R U . . .
C23 C 0.65184(16) 0.30081(17) 0.67523(14) 0.0256(5) Uani 1 1 d . . . . .
C24 C 0.61402(18) 0.40063(18) 0.65502(17) 0.0347(6) Uani 1 1 d . . . . .
H24A H 0.608826 0.409884 0.595868 0.052 Uiso 1 1 calc R U . . .
H24B H 0.655702 0.448023 0.680813 0.052 Uiso 1 1 calc R U . . .
H24C H 0.553523 0.407342 0.675538 0.052 Uiso 1 1 calc R U . . .
O4 O 0.8117(2) 0.1555(2) 0.54591(17) 0.0755(8) Uani 1 1 d . . . . .
H4 H 0.783615 0.205224 0.531937 0.113 Uiso 1 1 calc R U . . .
C25 C 0.8616(3) 0.1238(3) 0.4814(2) 0.0744(11) Uani 1 1 d . . . . .
H25A H 0.819607 0.094739 0.439203 0.112 Uiso 1 1 calc R U . . .
H25B H 0.907178 0.077209 0.502135 0.112 Uiso 1 1 calc R U . . .
H25C H 0.892582 0.177573 0.458235 0.112 Uiso 1 1 calc R U . . .
Cl5 Cl 0.73367(5) 0.36018(5) 0.48486(4) 0.04136(17) Uani 1 1 d . . . . .
O5 O 0.6160(2) 0.5475(2) 0.4213(2) 0.0839(8) Uani 1 1 d G . . . .
H5C H 0.659907 0.587517 0.433180 0.126 Uiso 1 1 d G U . . .
H5D H 0.638008 0.493616 0.438755 0.126 Uiso 1 1 d G U . . .


_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 2.2418(8) . ?
Cu1 Cl2 2.2356(8) . ?
Cu1 Cl3 2.2303(8) . ?
Cu1 Cl4 2.3033(7) . ?
O1 C1 1.423(3) . ?
O1 C3 1.427(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.504(4) . ?
N1 H1 0.9800 . ?
N1 C2 1.499(3) . ?
N1 C4 1.507(3) . ?
N1 C5 1.521(3) . ?
O2 C12 1.414(4) . ?
O2 C13 1.428(5) . ?
N2 H2 0.9800 . ?
N2 C10 1.522(3) . ?
N2 C11 1.501(3) . ?
N2 C14 1.504(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.505(4) . ?
N3 H3 0.9800 . ?
N3 C18 1.522(3) . ?
N3 C19 1.506(3) . ?
N3 C22 1.503(3) . ?
O3 C20 1.417(4) . ?
O3 C21 1.422(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.499(3) . ?
C6 C7 1.411(3) . ?
C6 C23 1.409(3) . ?
C7 C8 1.519(3) . ?
C7 C9 1.399(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.515(3) . ?
C9 C15 1.416(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.506(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.508(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.509(3) . ?
C15 C17 1.404(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.514(3) . ?
C17 C23 1.399(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.504(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.506(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.512(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O4 H4 0.8200 . ?
O4 C25 1.384(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O5 H5C 0.8499 . ?
O5 H5D 0.8502 . ?

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 Cl4 98.73(3) . . ?
Cl2 Cu1 Cl1 100.86(3) . . ?
Cl2 Cu1 Cl4 132.43(3) . . ?
Cl3 Cu1 Cl1 129.42(3) . . ?
Cl3 Cu1 Cl2 100.92(3) . . ?
Cl3 Cu1 Cl4 99.14(3) . . ?
C1 O1 C3 108.33(19) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 C2 110.8(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 N1 H1 108.1 . . ?
C2 N1 C4 110.90(19) . . ?
C2 N1 C5 110.16(18) . . ?
C4 N1 H1 108.1 . . ?
C4 N1 C5 111.49(19) . . ?
C5 N1 H1 108.1 . . ?
C12 O2 C13 109.3(2) . . ?
C10 N2 H2 108.5 . . ?
C11 N2 H2 108.5 . . ?
C11 N2 C10 112.6(2) . . ?
C11 N2 C14 110.0(2) . . ?
C14 N2 H2 108.5 . . ?
C14 N2 C10 108.7(2) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
N1 C2 C1 111.1(2) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
O1 C3 C4 110.6(2) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C18 N3 H3 107.8 . . ?
C19 N3 H3 107.8 . . ?
C19 N3 C18 111.53(18) . . ?
C22 N3 H3 107.8 . . ?
C22 N3 C18 111.57(19) . . ?
C22 N3 C19 110.14(19) . . ?
C20 O3 C21 109.4(2) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 N1 110.7(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 N1 111.72(18) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C7 C6 C5 121.3(2) . . ?
C23 C6 C5 118.1(2) . . ?
C23 C6 C7 120.6(2) . . ?
C6 C7 C8 120.3(2) . . ?
C9 C7 C6 118.8(2) . . ?
C9 C7 C8 120.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C10 120.7(2) . . ?
C7 C9 C15 121.2(2) . . ?
C15 C9 C10 118.1(2) . . ?
N2 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C9 C10 N2 114.05(19) . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 C12 110.6(2) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
O2 C12 C11 110.9(2) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
O2 C13 H13A 109.4 . . ?
O2 C13 H13B 109.4 . . ?
O2 C13 C14 111.3(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N2 C14 C13 111.0(2) . . ?
N2 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C9 C15 C16 120.1(2) . . ?
C17 C15 C9 119.1(2) . . ?
C17 C15 C16 120.8(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C18 121.7(2) . . ?
C23 C17 C15 120.4(2) . . ?
C23 C17 C18 117.9(2) . . ?
N3 C18 H18A 109.8 . . ?
N3 C18 H18B 109.8 . . ?
C17 C18 N3 109.16(18) . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 N3 110.6(2) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
O3 C20 C19 111.2(2) . . ?
O3 C20 H20A 109.4 . . ?
O3 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
O3 C21 H21A 109.3 . . ?
O3 C21 H21B 109.3 . . ?
O3 C21 C22 111.4(2) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
N3 C22 C21 110.4(2) . . ?
N3 C22 H22A 109.6 . . ?
N3 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C6 C23 C24 120.2(2) . . ?
C17 C23 C6 119.7(2) . . ?
C17 C23 C24 120.0(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O4 H4 109.5 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H5C O5 H5D 104.5 . . ?

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
O1 C1 C2 N1 -57.2(3) . . . . ?
O1 C3 C4 N1 57.7(3) . . . . ?
C1 O1 C3 C4 -65.1(3) . . . . ?
N1 C5 C6 C7 102.7(2) . . . . ?
N1 C5 C6 C23 -76.8(3) . . . . ?
O2 C13 C14 N2 56.2(3) . . . . ?
N2 C11 C12 O2 -58.8(3) . . . . ?
C2 N1 C4 C3 -49.0(3) . . . . ?
C2 N1 C5 C6 158.7(2) . . . . ?
C3 O1 C1 C2 64.8(3) . . . . ?
N3 C19 C20 O3 -57.6(3) . . . . ?
O3 C21 C22 N3 57.3(3) . . . . ?
C4 N1 C2 C1 48.8(3) . . . . ?
C4 N1 C5 C6 -77.7(2) . . . . ?
C5 N1 C2 C1 172.7(2) . . . . ?
C5 N1 C4 C3 -172.2(2) . . . . ?
C5 C6 C7 C8 2.5(3) . . . . ?
C5 C6 C7 C9 -179.4(2) . . . . ?
C5 C6 C23 C17 174.8(2) . . . . ?
C5 C6 C23 C24 -8.4(3) . . . . ?
C6 C7 C9 C10 -175.2(2) . . . . ?
C6 C7 C9 C15 2.2(3) . . . . ?
C7 C6 C23 C17 -4.7(3) . . . . ?
C7 C6 C23 C24 172.2(2) . . . . ?
C7 C9 C10 N2 -100.2(3) . . . . ?
C7 C9 C15 C16 -176.7(2) . . . . ?
C7 C9 C15 C17 0.2(3) . . . . ?
C8 C7 C9 C10 2.9(3) . . . . ?
C8 C7 C9 C15 -179.6(2) . . . . ?
C9 C15 C17 C18 172.58(19) . . . . ?
C9 C15 C17 C23 -4.9(3) . . . . ?
C10 N2 C11 C12 172.8(2) . . . . ?
C10 N2 C14 C13 -174.0(3) . . . . ?
C10 C9 C15 C16 0.8(3) . . . . ?
C10 C9 C15 C17 177.7(2) . . . . ?
C11 N2 C10 C9 67.8(3) . . . . ?
C11 N2 C14 C13 -50.4(3) . . . . ?
C12 O2 C13 C14 -62.2(3) . . . . ?
C13 O2 C12 C11 63.5(3) . . . . ?
C14 N2 C10 C9 -170.2(2) . . . . ?
C14 N2 C11 C12 51.5(3) . . . . ?
C15 C9 C10 N2 82.3(3) . . . . ?
C15 C17 C18 N3 -98.9(2) . . . . ?
C15 C17 C23 C6 7.1(3) . . . . ?
C15 C17 C23 C24 -169.7(2) . . . . ?
C16 C15 C17 C18 -10.6(3) . . . . ?
C16 C15 C17 C23 172.0(2) . . . . ?
C18 N3 C19 C20 175.7(2) . . . . ?
C18 N3 C22 C21 -175.5(2) . . . . ?
C18 C17 C23 C6 -170.43(19) . . . . ?
C18 C17 C23 C24 12.7(3) . . . . ?
C19 N3 C18 C17 74.7(2) . . . . ?
C19 N3 C22 C21 -51.0(3) . . . . ?
C20 O3 C21 C22 -62.7(3) . . . . ?
C21 O3 C20 C19 62.7(3) . . . . ?
C22 N3 C18 C17 -161.7(2) . . . . ?
C22 N3 C19 C20 51.3(3) . . . . ?
C23 C6 C7 C8 -178.1(2) . . . . ?
C23 C6 C7 C9 0.0(3) . . . . ?
C23 C17 C18 N3 78.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_240604_l2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2393654'
loop_
_audit_author_name
_audit_author_address
'Li Haitao'
;Heze University
China
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cd Cl4, Cl, C24 H42 N3 O3, 0.665(H2 O), 0.412(O)'
_chemical_formula_sum            'C24 H44 Cd Cl5 N3 O4'
_chemical_formula_weight         728.27
_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'
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'

_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                   11.0149(7)
_cell_length_b                   19.8174(13)
_cell_length_c                   15.8532(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.045(2)
_cell_angle_gamma                90
_cell_volume                     3325.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0677 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.8403.
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    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28597
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4626
_reflns_number_total             5838
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5838
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.045
_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)+(0.0701P)²+5.6401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1387
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H4D-O4
 0.89 with sigma of 0.01
 H4C-O4
 0.89 with sigma of 0.01
 H4D-H4C
 1.39 with sigma of 0.01
3. Others
 1*[Sof(O4)+Sof(H4C)+Sof(H4D)]+1*[Sof(O5)]+1*[Sof(O6)]=1 with esd of 0.01
 Sof(O4)=Sof(H4C)=Sof(H4D)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.27697(3) 0.84326(2) 0.61588(2) 0.05270(15) Uani 1 1 d . . . . .
Cl1 Cl 0.31870(17) 0.81221(10) 0.77021(10) 0.0884(6) Uani 1 1 d . . . . .
Cl2 Cl 0.25173(17) 0.74537(7) 0.51788(10) 0.0815(5) Uani 1 1 d . . . . .
Cl3 Cl 0.45793(14) 0.90954(7) 0.60004(9) 0.0673(4) Uani 1 1 d . . . . .
Cl4 Cl 0.08823(17) 0.91154(11) 0.56128(12) 0.0980(6) Uani 1 1 d . . . . .
Cl5 Cl 0.63952(13) 0.48404(8) 0.68055(11) 0.0782(5) Uani 1 1 d . . . . .
O1 O 0.7233(4) 0.8736(2) 0.4103(3) 0.0700(10) Uani 1 1 d . . . . .
O2 O 0.8923(3) 0.44607(17) 0.5134(2) 0.0559(8) Uani 1 1 d . . . . .
O3 O 0.2761(3) 0.56580(18) 0.6970(2) 0.0552(8) Uani 1 1 d . . . . .
N1 N 0.7689(4) 0.8213(2) 0.5852(3) 0.0495(9) Uani 1 1 d . . . . .
H1 H 0.684490 0.805765 0.585275 0.059 Uiso 1 1 calc R U . . .
N2 N 0.9169(3) 0.52059(16) 0.6724(2) 0.0364(7) Uani 1 1 d . . . . .
H2 H 0.837256 0.510141 0.685736 0.044 Uiso 1 1 calc R U . . .
N3 N 0.5322(3) 0.60745(17) 0.7779(2) 0.0364(7) Uani 1 1 d . . . . .
H3 H 0.578578 0.572273 0.756349 0.044 Uiso 1 1 calc R U . . .
C1 C 0.6792(7) 0.9080(3) 0.4730(4) 0.0802(19) Uani 1 1 d . . . . .
H1A H 0.593648 0.893577 0.468947 0.096 Uiso 1 1 calc R U . . .
H1B H 0.677250 0.956041 0.460834 0.096 Uiso 1 1 calc R U . . .
C2 C 0.7614(6) 0.8953(3) 0.5641(4) 0.0661(15) Uani 1 1 d . . . . .
H2A H 0.727471 0.919158 0.605975 0.079 Uiso 1 1 calc R U . . .
H2B H 0.845637 0.912514 0.569429 0.079 Uiso 1 1 calc R U . . .
C3 C 0.8073(6) 0.7846(3) 0.5141(3) 0.0671(15) Uani 1 1 d . . . . .
H3A H 0.803199 0.736340 0.523099 0.081 Uiso 1 1 calc R U . . .
H3B H 0.893794 0.796103 0.516559 0.081 Uiso 1 1 calc R U . . .
C4 C 0.7210(7) 0.8033(3) 0.4247(4) 0.0778(17) Uani 1 1 d . . . . .
H4A H 0.747947 0.779677 0.379363 0.093 Uiso 1 1 calc R U . . .
H4B H 0.635313 0.789238 0.421048 0.093 Uiso 1 1 calc R U . . .
C5 C 0.8584(5) 0.8092(2) 0.6764(3) 0.0485(11) Uani 1 1 d . . . . .
H5A H 0.944669 0.813619 0.673065 0.058 Uiso 1 1 calc R U . . .
H5B H 0.844450 0.844122 0.715619 0.058 Uiso 1 1 calc R U . . .
C6 C 0.8435(4) 0.7406(2) 0.7157(3) 0.0391(9) Uani 1 1 d . . . . .
C7 C 0.7449(4) 0.7313(2) 0.7547(3) 0.0374(9) Uani 1 1 d . . . . .
C8 C 0.6535(5) 0.7876(2) 0.7560(4) 0.0594(13) Uani 1 1 d . . . . .
H8A H 0.684221 0.828855 0.737721 0.089 Uiso 1 1 calc R U . . .
H8B H 0.645531 0.792860 0.814473 0.089 Uiso 1 1 calc R U . . .
H8C H 0.572451 0.776960 0.716760 0.089 Uiso 1 1 calc R U . . .
C9 C 0.7341(4) 0.66948(19) 0.7957(2) 0.0343(9) Uani 1 1 d . . . . .
C10 C 0.8246(4) 0.61848(19) 0.8000(2) 0.0337(8) Uani 1 1 d . . . . .
C11 C 0.8267(4) 0.5580(2) 0.8581(3) 0.0475(11) Uani 1 1 d . . . . .
H11A H 0.838268 0.572763 0.917494 0.071 Uiso 1 1 calc R U . . .
H11B H 0.894937 0.528739 0.855452 0.071 Uiso 1 1 calc R U . . .
H11C H 0.748127 0.534101 0.838378 0.071 Uiso 1 1 calc R U . . .
C12 C 0.9163(4) 0.6269(2) 0.7545(2) 0.0346(8) Uani 1 1 d . . . . .
C13 C 0.9301(4) 0.6885(2) 0.7148(3) 0.0366(9) Uani 1 1 d . . . . .
C14 C 1.0390(4) 0.6998(2) 0.6756(4) 0.0542(12) Uani 1 1 d . . . . .
H14A H 1.011371 0.691661 0.613540 0.081 Uiso 1 1 calc R U . . .
H14B H 1.106539 0.669310 0.702241 0.081 Uiso 1 1 calc R U . . .
H14C H 1.068349 0.745425 0.686241 0.081 Uiso 1 1 calc R U . . .
C15 C 0.9943(4) 0.5661(2) 0.7447(3) 0.0389(9) Uani 1 1 d . . . . .
H15A H 1.019405 0.541452 0.799603 0.047 Uiso 1 1 calc R U . . .
H15B H 1.070108 0.580756 0.730161 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8866(5) 0.5535(2) 0.5842(3) 0.0499(11) Uani 1 1 d . . . . .
H16A H 0.964007 0.568485 0.572248 0.060 Uiso 1 1 calc R U . . .
H16B H 0.833817 0.592771 0.583821 0.060 Uiso 1 1 calc R U . . .
C17 C 0.8187(5) 0.5048(3) 0.5141(3) 0.0586(13) Uani 1 1 d . . . . .
H17A H 0.739071 0.491907 0.524425 0.070 Uiso 1 1 calc R U . . .
H17B H 0.800454 0.526681 0.457278 0.070 Uiso 1 1 calc R U . . .
C18 C 0.9126(5) 0.4122(2) 0.5950(3) 0.0551(12) Uani 1 1 d . . . . .
H18A H 0.958928 0.370805 0.593557 0.066 Uiso 1 1 calc R U . . .
H18B H 0.831782 0.400380 0.604095 0.066 Uiso 1 1 calc R U . . .
C19 C 0.9857(5) 0.4556(2) 0.6702(3) 0.0474(11) Uani 1 1 d . . . . .
H19A H 0.996217 0.431585 0.725142 0.057 Uiso 1 1 calc R U . . .
H19B H 1.068959 0.464985 0.663499 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6270(4) 0.6549(2) 0.8350(3) 0.0397(9) Uani 1 1 d . . . . .
H20A H 0.660337 0.635081 0.892727 0.048 Uiso 1 1 calc R U . . .
H20B H 0.585311 0.696877 0.841923 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4477(5) 0.6428(2) 0.7003(3) 0.0503(11) Uani 1 1 d . . . . .
H21A H 0.497839 0.661534 0.664403 0.060 Uiso 1 1 calc R U . . .
H21B H 0.404604 0.679728 0.720160 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3514(5) 0.5940(3) 0.6464(3) 0.0552(12) Uani 1 1 d . . . . .
H22A H 0.297506 0.617420 0.596104 0.066 Uiso 1 1 calc R U . . .
H22B H 0.394677 0.558119 0.624722 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4512(4) 0.5740(3) 0.8275(3) 0.0502(11) Uani 1 1 d . . . . .
H23A H 0.409241 0.608244 0.853044 0.060 Uiso 1 1 calc R U . . .
H23B H 0.503967 0.547377 0.874953 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3542(4) 0.5294(3) 0.7686(3) 0.0554(12) Uani 1 1 d . . . . .
H24A H 0.396413 0.493304 0.746491 0.066 Uiso 1 1 calc R U . . .
H24B H 0.302221 0.509141 0.802211 0.066 Uiso 1 1 calc R U . . .
O4 O 0.5486(5) 0.7320(3) 0.5387(4) 0.073(2) Uani 0.665(11) 1 d D . P A 1
O5 O 0.6085(16) 0.6423(8) 0.3720(12) 0.059(7) Uani 0.203(12) 1 d . . P B 2
O6 O 0.5577(19) 0.6068(12) 0.491(2) 0.146(17) Uani 0.209(14) 1 d . . P C 3
H4C H 0.474(3) 0.750(3) 0.536(4) 0.038(18) Uiso 0.665(11) 1 d D . P A 1
H4D H 0.599(5) 0.767(2) 0.547(9) 0.14(5) Uiso 0.665(11) 1 d D . P A 1


_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 Cl1 2.4402(15) . ?
Cd1 Cl2 2.4527(15) . ?
Cd1 Cl3 2.4572(13) . ?
Cd1 Cl4 2.4304(17) . ?
O1 C1 1.398(7) . ?
O1 C4 1.413(7) . ?
O2 C17 1.420(6) . ?
O2 C18 1.419(6) . ?
O3 C22 1.419(6) . ?
O3 C24 1.418(6) . ?
N1 H1 0.9800 . ?
N1 C2 1.500(6) . ?
N1 C3 1.497(7) . ?
N1 C5 1.527(6) . ?
N2 H2 0.9800 . ?
N2 C15 1.521(5) . ?
N2 C16 1.494(5) . ?
N2 C19 1.500(5) . ?
N3 H3 0.9800 . ?
N3 C20 1.508(5) . ?
N3 C21 1.496(5) . ?
N3 C23 1.496(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.500(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.519(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.523(6) . ?
C6 C7 1.403(6) . ?
C6 C13 1.408(6) . ?
C7 C8 1.507(6) . ?
C7 C9 1.407(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.408(6) . ?
C9 C20 1.508(6) . ?
C10 C11 1.508(6) . ?
C10 C12 1.403(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.403(6) . ?
C12 C15 1.512(5) . ?
C13 C14 1.512(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.506(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.510(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.514(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.498(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
O4 H4C 0.883(10) . ?
O4 H4D 0.885(10) . ?

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 Cd1 Cl2 113.11(6) . . ?
Cl1 Cd1 Cl3 107.69(5) . . ?
Cl2 Cd1 Cl3 108.13(6) . . ?
Cl4 Cd1 Cl1 113.76(7) . . ?
Cl4 Cd1 Cl2 106.18(6) . . ?
Cl4 Cd1 Cl3 107.71(7) . . ?
C1 O1 C4 110.0(4) . . ?
C18 O2 C17 109.0(4) . . ?
C24 O3 C22 109.5(4) . . ?
C2 N1 H1 108.3 . . ?
C2 N1 C5 110.2(4) . . ?
C3 N1 H1 108.3 . . ?
C3 N1 C2 108.5(4) . . ?
C3 N1 C5 113.2(4) . . ?
C5 N1 H1 108.3 . . ?
C15 N2 H2 108.2 . . ?
C16 N2 H2 108.2 . . ?
C16 N2 C15 112.3(3) . . ?
C16 N2 C19 109.7(3) . . ?
C19 N2 H2 108.2 . . ?
C19 N2 C15 110.2(3) . . ?
C20 N3 H3 108.2 . . ?
C21 N3 H3 108.2 . . ?
C21 N3 C20 111.8(3) . . ?
C21 N3 C23 108.3(3) . . ?
C23 N3 H3 108.2 . . ?
C23 N3 C20 112.0(3) . . ?
O1 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
O1 C1 C2 111.5(5) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 N1 111.1(5) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 C4 110.5(5) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
O1 C4 C3 110.8(5) . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 N1 114.4(4) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C7 C6 C5 118.8(4) . . ?
C7 C6 C13 121.1(4) . . ?
C13 C6 C5 120.0(4) . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 C9 119.5(4) . . ?
C9 C7 C8 119.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C10 119.9(4) . . ?
C7 C9 C20 122.2(4) . . ?
C10 C9 C20 117.9(4) . . ?
C9 C10 C11 119.4(4) . . ?
C12 C10 C9 119.4(4) . . ?
C12 C10 C11 121.1(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C15 118.0(4) . . ?
C13 C12 C10 121.1(4) . . ?
C13 C12 C15 120.8(4) . . ?
C6 C13 C14 120.9(4) . . ?
C12 C13 C6 118.4(4) . . ?
C12 C13 C14 120.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C12 C15 N2 109.5(3) . . ?
C12 C15 H15A 109.8 . . ?
C12 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 H16A 109.6 . . ?
N2 C16 H16B 109.6 . . ?
N2 C16 C17 110.3(4) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
O2 C17 C16 111.3(4) . . ?
O2 C17 H17A 109.4 . . ?
O2 C17 H17B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O2 C18 H18A 109.3 . . ?
O2 C18 H18B 109.3 . . ?
O2 C18 C19 111.6(4) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
N2 C19 C18 110.1(4) . . ?
N2 C19 H19A 109.6 . . ?
N2 C19 H19B 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N3 C20 C9 111.2(3) . . ?
N3 C20 H20A 109.4 . . ?
N3 C20 H20B 109.4 . . ?
C9 C20 H20A 109.4 . . ?
C9 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N3 C21 H21A 109.6 . . ?
N3 C21 H21B 109.6 . . ?
N3 C21 C22 110.2(4) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
O3 C22 C21 111.1(4) . . ?
O3 C22 H22A 109.4 . . ?
O3 C22 H22B 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N3 C23 H23A 109.4 . . ?
N3 C23 H23B 109.4 . . ?
N3 C23 C24 111.1(4) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
O3 C24 C23 111.6(4) . . ?
O3 C24 H24A 109.3 . . ?
O3 C24 H24B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
H4C O4 H4D 103.6(16) . . ?

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
O1 C1 C2 N1 -58.0(7) . . . . ?
O2 C18 C19 N2 57.8(5) . . . . ?
N1 C3 C4 O1 58.2(7) . . . . ?
N1 C5 C6 C7 -80.1(5) . . . . ?
N1 C5 C6 C13 101.7(5) . . . . ?
N2 C16 C17 O2 -58.5(5) . . . . ?
N3 C21 C22 O3 59.4(5) . . . . ?
N3 C23 C24 O3 -57.9(5) . . . . ?
C1 O1 C4 C3 -61.8(7) . . . . ?
C2 N1 C3 C4 -52.7(6) . . . . ?
C2 N1 C5 C6 162.4(4) . . . . ?
C3 N1 C2 C1 52.7(6) . . . . ?
C3 N1 C5 C6 -75.9(5) . . . . ?
C4 O1 C1 C2 61.8(7) . . . . ?
C5 N1 C2 C1 177.1(4) . . . . ?
C5 N1 C3 C4 -175.3(4) . . . . ?
C5 C6 C7 C8 1.3(6) . . . . ?
C5 C6 C7 C9 -176.4(4) . . . . ?
C5 C6 C13 C12 177.6(4) . . . . ?
C5 C6 C13 C14 0.4(6) . . . . ?
C6 C7 C9 C10 2.3(6) . . . . ?
C6 C7 C9 C20 -177.0(4) . . . . ?
C7 C6 C13 C12 -0.5(6) . . . . ?
C7 C6 C13 C14 -177.7(4) . . . . ?
C7 C9 C10 C11 168.6(4) . . . . ?
C7 C9 C10 C12 -7.3(5) . . . . ?
C7 C9 C20 N3 105.2(4) . . . . ?
C8 C7 C9 C10 -175.5(4) . . . . ?
C8 C7 C9 C20 5.2(6) . . . . ?
C9 C10 C12 C13 8.6(6) . . . . ?
C9 C10 C12 C15 -167.5(3) . . . . ?
C10 C9 C20 N3 -74.1(4) . . . . ?
C10 C12 C13 C6 -4.7(6) . . . . ?
C10 C12 C13 C14 172.5(4) . . . . ?
C10 C12 C15 N2 78.0(4) . . . . ?
C11 C10 C12 C13 -167.2(4) . . . . ?
C11 C10 C12 C15 16.6(5) . . . . ?
C13 C6 C7 C8 179.4(4) . . . . ?
C13 C6 C7 C9 1.7(6) . . . . ?
C13 C12 C15 N2 -98.2(4) . . . . ?
C15 N2 C16 C17 175.7(4) . . . . ?
C15 N2 C19 C18 -176.5(4) . . . . ?
C15 C12 C13 C6 171.3(4) . . . . ?
C15 C12 C13 C14 -11.4(6) . . . . ?
C16 N2 C15 C12 65.3(4) . . . . ?
C16 N2 C19 C18 -52.3(5) . . . . ?
C17 O2 C18 C19 -62.1(5) . . . . ?
C18 O2 C17 C16 62.3(5) . . . . ?
C19 N2 C15 C12 -172.0(3) . . . . ?
C19 N2 C16 C17 52.7(5) . . . . ?
C20 N3 C21 C22 -178.2(4) . . . . ?
C20 N3 C23 C24 177.6(4) . . . . ?
C20 C9 C10 C11 -12.1(5) . . . . ?
C20 C9 C10 C12 172.0(3) . . . . ?
C21 N3 C20 C9 -77.7(4) . . . . ?
C21 N3 C23 C24 53.8(5) . . . . ?
C22 O3 C24 C23 60.5(5) . . . . ?
C23 N3 C20 C9 160.5(4) . . . . ?
C23 N3 C21 C22 -54.3(5) . . . . ?
C24 O3 C22 C21 -61.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_240604_l1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2393653'
loop_
_audit_author_name
_audit_author_address
'Haitao Li'
;Heze University
China
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cl4 Zn, Cl, C24 H42 N3 O3, 0.725(H2 O1), 0.334(O)'
_chemical_formula_sum            'C24 H44 Cl5 N3 O4 Zn'
_chemical_formula_weight         681.24
_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'
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                   10.9164(4)
_cell_length_b                   19.7454(8)
_cell_length_c                   15.8657(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.7130(10)
_cell_angle_gamma                90
_cell_volume                     3275.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0896 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.8471.
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    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44126
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.856
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4046
_reflns_number_total             5731
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.026
_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)+(0.0853P)²+3.1419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1580
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-H4A
 0.89 with sigma of 0.01
 H4B-O4
 0.89 with sigma of 0.01
 H4A-H4B
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 1*[Sof(O4)+Sof(H4A)+Sof(H4B)]+1*[Sof(O5)]+1*[Sof(O6)]=1 with esd of 0.01
 Sof(O4)=Sof(H4A)=Sof(H4B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1), N3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B), C17(H17A,H17B), C16(H16A,H16B), C15(H15A,
 H15B), C10(H10A,H10B), C14(H14A,H14B), C13(H13A,H13B), C12(H12A,H12B),
 C11(H11A,H11B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
  C24(H24A,H24B)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.27630(5) 0.84250(3) 0.61227(3) 0.04728(19) Uani 1 1 d . . . . .
Cl1 Cl 0.31353(14) 0.81304(8) 0.75540(8) 0.0745(4) Uani 1 1 d . . . . .
Cl2 Cl 0.25037(15) 0.74922(6) 0.52481(9) 0.0699(4) Uani 1 1 d . . . . .
Cl3 Cl 0.44798(13) 0.90183(7) 0.59746(8) 0.0627(4) Uani 1 1 d . . . . .
Cl4 Cl 0.10033(14) 0.90728(9) 0.56341(11) 0.0896(5) Uani 1 1 d . . . . .
Cl5 Cl 0.63961(12) 0.48002(7) 0.67983(10) 0.0715(4) Uani 1 1 d . . . . .
O2 O 0.2788(3) 0.56319(16) 0.6976(2) 0.0529(8) Uani 1 1 d . . . . .
O1 O 0.8954(3) 0.44180(16) 0.5147(2) 0.0538(8) Uani 1 1 d . . . . .
O3 O 0.7301(3) 0.87096(19) 0.4122(2) 0.0652(9) Uani 1 1 d . . . . .
N2 N 0.5371(3) 0.60498(16) 0.7799(2) 0.0353(7) Uani 1 1 d . . . . .
H2 H 0.582958 0.569953 0.757258 0.042 Uiso 1 1 calc R U . . .
N1 N 0.9221(3) 0.51549(16) 0.6747(2) 0.0342(7) Uani 1 1 d . . . . .
H1 H 0.841705 0.504886 0.687782 0.041 Uiso 1 1 calc R U . . .
N3 N 0.7763(3) 0.81701(18) 0.5872(2) 0.0454(9) Uani 1 1 d . . . . .
H3 H 0.691595 0.799992 0.586298 0.055 Uiso 1 1 calc R U . . .
C7 C 1.0483(4) 0.6945(2) 0.6788(3) 0.0499(11) Uani 1 1 d . . . . .
H7A H 1.020394 0.684772 0.616876 0.075 Uiso 1 1 calc R U . . .
H7B H 1.117318 0.664706 0.707188 0.075 Uiso 1 1 calc R U . . .
H7C H 1.077116 0.740616 0.687561 0.075 Uiso 1 1 calc R U . . .
C19 C 0.4507(4) 0.6418(2) 0.7029(3) 0.0466(11) Uani 1 1 d . . . . .
H19A H 0.500760 0.661586 0.667624 0.056 Uiso 1 1 calc R U . . .
H19B H 0.407036 0.678169 0.723724 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3544(4) 0.5935(2) 0.6480(3) 0.0516(11) Uani 1 1 d . . . . .
H18A H 0.298927 0.617495 0.598170 0.062 Uiso 1 1 calc R U . . .
H18B H 0.398433 0.558310 0.625425 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3580(4) 0.5262(2) 0.7691(3) 0.0531(12) Uani 1 1 d . . . . .
H17A H 0.400723 0.490344 0.746596 0.064 Uiso 1 1 calc R U . . .
H17B H 0.305553 0.505330 0.801909 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4568(4) 0.5708(2) 0.8297(3) 0.0483(11) Uani 1 1 d . . . . .
H16A H 0.414660 0.604716 0.855803 0.058 Uiso 1 1 calc R U . . .
H16B H 0.511025 0.543701 0.876851 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6356(4) 0.6521(2) 0.8391(3) 0.0391(9) Uani 1 1 d . . . . .
H15A H 0.594636 0.694215 0.847225 0.047 Uiso 1 1 calc R U . . .
H15B H 0.670354 0.631237 0.896374 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7423(4) 0.66659(19) 0.7989(2) 0.0332(9) Uani 1 1 d . . . . .
C4 C 0.7526(4) 0.72778(19) 0.7584(3) 0.0353(9) Uani 1 1 d . . . . .
C9 C 0.6632(5) 0.7855(2) 0.7595(4) 0.0560(12) Uani 1 1 d . . . . .
H9A H 0.580840 0.776183 0.719048 0.084 Uiso 1 1 calc R U . . .
H9B H 0.696843 0.826487 0.742389 0.084 Uiso 1 1 calc R U . . .
H9C H 0.654782 0.790612 0.817741 0.084 Uiso 1 1 calc R U . . .
C5 C 0.8523(4) 0.73688(19) 0.7184(3) 0.0355(9) Uani 1 1 d . . . . .
C6 C 0.9379(3) 0.6842(2) 0.7177(2) 0.0342(9) Uani 1 1 d . . . . .
C1 C 0.9237(3) 0.62203(19) 0.7576(2) 0.0329(9) Uani 1 1 d . . . . .
C2 C 0.8322(4) 0.61425(19) 0.8033(2) 0.0329(9) Uani 1 1 d . . . . .
C8 C 0.8323(4) 0.5527(2) 0.8593(3) 0.0454(10) Uani 1 1 d . . . . .
H8A H 0.846528 0.566271 0.919416 0.068 Uiso 1 1 calc R U . . .
H8B H 0.899175 0.522472 0.855078 0.068 Uiso 1 1 calc R U . . .
H8C H 0.751267 0.530091 0.838964 0.068 Uiso 1 1 calc R U . . .
C10 C 1.0009(4) 0.5608(2) 0.7477(3) 0.0373(9) Uani 1 1 d . . . . .
H10A H 1.026023 0.535779 0.802624 0.045 Uiso 1 1 calc R U . . .
H10B H 1.077879 0.575095 0.733856 0.045 Uiso 1 1 calc R U . . .
C14 C 0.9912(4) 0.4502(2) 0.6722(3) 0.0444(10) Uani 1 1 d . . . . .
H14A H 1.001980 0.425823 0.726917 0.053 Uiso 1 1 calc R U . . .
H14B H 1.075431 0.459739 0.666111 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9168(5) 0.4070(2) 0.5958(3) 0.0535(12) Uani 1 1 d . . . . .
H13A H 0.963931 0.365597 0.593980 0.064 Uiso 1 1 calc R U . . .
H13B H 0.835232 0.394611 0.604417 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8206(5) 0.5003(3) 0.5157(3) 0.0571(12) Uani 1 1 d . . . . .
H12A H 0.740592 0.487068 0.526121 0.069 Uiso 1 1 calc R U . . .
H12B H 0.800791 0.522512 0.458867 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8900(5) 0.5491(2) 0.5863(3) 0.0466(10) Uani 1 1 d . . . . .
H11A H 0.967994 0.564298 0.574452 0.056 Uiso 1 1 calc R U . . .
H11B H 0.836670 0.588459 0.586035 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8676(4) 0.8055(2) 0.6790(3) 0.0432(10) Uani 1 1 d . . . . .
H20A H 0.954780 0.809707 0.676005 0.052 Uiso 1 1 calc R U . . .
H20B H 0.853790 0.840737 0.717846 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8181(5) 0.7814(2) 0.5160(3) 0.0590(13) Uani 1 1 d . . . . .
H21A H 0.816179 0.732829 0.524494 0.071 Uiso 1 1 calc R U . . .
H21B H 0.905310 0.794290 0.519868 0.071 Uiso 1 1 calc R U . . .
C22 C 0.7310(6) 0.7998(3) 0.4258(3) 0.0678(15) Uani 1 1 d . . . . .
H22A H 0.760173 0.777138 0.380852 0.081 Uiso 1 1 calc R U . . .
H22B H 0.644747 0.784387 0.420682 0.081 Uiso 1 1 calc R U . . .
C23 C 0.6827(6) 0.9040(3) 0.4747(3) 0.0685(15) Uani 1 1 d . . . . .
H23A H 0.596620 0.888180 0.469185 0.082 Uiso 1 1 calc R U . . .
H23B H 0.678485 0.952330 0.463151 0.082 Uiso 1 1 calc R U . . .
C24 C 0.7656(5) 0.8914(2) 0.5672(3) 0.0557(12) Uani 1 1 d . . . . .
H24A H 0.850182 0.909961 0.574086 0.067 Uiso 1 1 calc R U . . .
H24B H 0.729198 0.914162 0.608525 0.067 Uiso 1 1 calc R U . . .
O4 O 0.5515(4) 0.7338(3) 0.5419(3) 0.0628(19) Uani 0.725(11) 1 d D . P A 1
O5 O 0.617(2) 0.6369(10) 0.3746(13) 0.053(8) Uani 0.154(10) 1 d . . P B 2
O6 O 0.554(2) 0.5976(11) 0.5004(16) 0.082(9) Uani 0.180(11) 1 d . U P C 3
H4A H 0.477(3) 0.752(3) 0.542(5) 0.08(3) Uiso 0.725(11) 1 d D . P A 1
H4B H 0.528(4) 0.6959(15) 0.509(3) 0.026(14) Uiso 0.725(11) 1 d D . P A 1


_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 2.2648(13) . ?
Zn1 Cl2 2.2742(14) . ?
Zn1 Cl3 2.2789(13) . ?
Zn1 Cl4 2.2518(15) . ?
O2 C18 1.426(5) . ?
O2 C17 1.415(5) . ?
O1 C13 1.418(5) . ?
O1 C12 1.418(6) . ?
O3 C22 1.421(6) . ?
O3 C23 1.405(6) . ?
N2 H2 0.9800 . ?
N2 C19 1.499(5) . ?
N2 C16 1.500(5) . ?
N2 C15 1.524(5) . ?
N1 H1 0.9800 . ?
N1 C10 1.519(5) . ?
N1 C14 1.500(5) . ?
N1 C11 1.501(5) . ?
N3 H3 0.9800 . ?
N3 C20 1.527(5) . ?
N3 C21 1.508(6) . ?
N3 C24 1.500(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C6 1.518(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.500(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.506(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C3 1.507(6) . ?
C3 C4 1.388(6) . ?
C3 C2 1.413(5) . ?
C4 C9 1.503(6) . ?
C4 C5 1.420(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 C6 1.401(5) . ?
C5 C20 1.522(5) . ?
C6 C1 1.409(5) . ?
C1 C2 1.402(5) . ?
C1 C10 1.507(5) . ?
C2 C8 1.505(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.514(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.506(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.518(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.506(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
O4 H4A 0.883(10) . ?
O4 H4B 0.902(10) . ?

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 111.02(6) . . ?
Cl1 Zn1 Cl3 108.64(5) . . ?
Cl2 Zn1 Cl3 108.37(6) . . ?
Cl4 Zn1 Cl1 112.36(7) . . ?
Cl4 Zn1 Cl2 107.81(6) . . ?
Cl4 Zn1 Cl3 108.54(7) . . ?
C17 O2 C18 110.0(3) . . ?
C13 O1 C12 109.2(3) . . ?
C23 O3 C22 109.9(4) . . ?
C19 N2 H2 108.2 . . ?
C19 N2 C16 108.7(3) . . ?
C19 N2 C15 111.9(3) . . ?
C16 N2 H2 108.2 . . ?
C16 N2 C15 111.4(3) . . ?
C15 N2 H2 108.2 . . ?
C10 N1 H1 108.1 . . ?
C14 N1 H1 108.1 . . ?
C14 N1 C10 110.3(3) . . ?
C14 N1 C11 109.8(3) . . ?
C11 N1 H1 108.1 . . ?
C11 N1 C10 112.4(3) . . ?
C20 N3 H3 108.5 . . ?
C21 N3 H3 108.5 . . ?
C21 N3 C20 112.9(3) . . ?
C24 N3 H3 108.5 . . ?
C24 N3 C20 109.7(3) . . ?
C24 N3 C21 108.6(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
N2 C19 H19A 109.7 . . ?
N2 C19 H19B 109.7 . . ?
N2 C19 C18 109.6(3) . . ?
H19A C19 H19B 108.2 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
O2 C18 C19 111.5(4) . . ?
O2 C18 H18A 109.3 . . ?
O2 C18 H18B 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
O2 C17 H17A 109.3 . . ?
O2 C17 H17B 109.3 . . ?
O2 C17 C16 111.7(4) . . ?
H17A C17 H17B 107.9 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
N2 C16 C17 110.2(4) . . ?
N2 C16 H16A 109.6 . . ?
N2 C16 H16B 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N2 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C3 C15 N2 110.4(3) . . ?
C3 C15 H15A 109.6 . . ?
C3 C15 H15B 109.6 . . ?
C4 C3 C15 122.4(3) . . ?
C4 C3 C2 120.8(4) . . ?
C2 C3 C15 116.8(3) . . ?
C3 C4 C9 121.0(4) . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 C9 119.5(4) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 C20 119.0(3) . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 C20 120.4(4) . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 C1 118.9(3) . . ?
C1 C6 C7 120.2(3) . . ?
C6 C1 C10 120.9(3) . . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 C10 118.0(3) . . ?
C3 C2 C8 120.2(4) . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 C8 120.9(3) . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C10 H10A 109.7 . . ?
N1 C10 H10B 109.7 . . ?
C1 C10 N1 109.9(3) . . ?
C1 C10 H10A 109.7 . . ?
C1 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
N1 C14 C13 110.4(3) . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
O1 C13 C14 111.3(4) . . ?
O1 C13 H13A 109.4 . . ?
O1 C13 H13B 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
O1 C12 H12A 109.4 . . ?
O1 C12 H12B 109.4 . . ?
O1 C12 C11 111.2(4) . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
N1 C11 C12 110.1(4) . . ?
N1 C11 H11A 109.6 . . ?
N1 C11 H11B 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
N3 C20 H20A 108.8 . . ?
N3 C20 H20B 108.8 . . ?
C5 C20 N3 114.0(3) . . ?
C5 C20 H20A 108.8 . . ?
C5 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
N3 C21 C22 110.6(4) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
O3 C22 C21 110.7(4) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O3 C23 H23A 109.3 . . ?
O3 C23 H23B 109.3 . . ?
O3 C23 C24 111.7(4) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
N3 C24 C23 110.9(4) . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
H4A O4 H4B 102.5(15) . . ?

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
O2 C17 C16 N2 -57.6(5) . . . . ?
O1 C12 C11 N1 -58.8(5) . . . . ?
O3 C23 C24 N3 -58.0(6) . . . . ?
N2 C19 C18 O2 59.3(5) . . . . ?
N2 C15 C3 C4 104.3(4) . . . . ?
N2 C15 C3 C2 -75.0(4) . . . . ?
N1 C14 C13 O1 57.3(5) . . . . ?
N3 C21 C22 O3 58.1(6) . . . . ?
C7 C6 C1 C2 172.1(4) . . . . ?
C7 C6 C1 C10 -11.7(5) . . . . ?
C19 N2 C16 C17 54.6(5) . . . . ?
C19 N2 C15 C3 -77.8(4) . . . . ?
C18 O2 C17 C16 59.7(5) . . . . ?
C17 O2 C18 C19 -60.8(5) . . . . ?
C16 N2 C19 C18 -55.4(5) . . . . ?
C16 N2 C15 C3 160.3(3) . . . . ?
C15 N2 C19 C18 -178.9(3) . . . . ?
C15 N2 C16 C17 178.4(3) . . . . ?
C15 C3 C4 C9 5.4(6) . . . . ?
C15 C3 C4 C5 -177.2(4) . . . . ?
C15 C3 C2 C1 172.3(3) . . . . ?
C15 C3 C2 C8 -10.2(5) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C3 C4 C5 C20 -176.4(4) . . . . ?
C4 C3 C2 C1 -7.1(5) . . . . ?
C4 C3 C2 C8 170.5(4) . . . . ?
C4 C5 C6 C7 -177.3(4) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C4 C5 C20 N3 -80.9(5) . . . . ?
C9 C4 C5 C6 179.1(4) . . . . ?
C9 C4 C5 C20 1.0(6) . . . . ?
C5 C6 C1 C2 -4.9(5) . . . . ?
C5 C6 C1 C10 171.3(3) . . . . ?
C6 C5 C20 N3 101.1(4) . . . . ?
C6 C1 C2 C3 8.5(5) . . . . ?
C6 C1 C2 C8 -169.0(4) . . . . ?
C6 C1 C10 N1 -97.6(4) . . . . ?
C2 C3 C4 C9 -175.3(4) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C2 C1 C10 N1 78.7(4) . . . . ?
C10 N1 C14 C13 -176.3(3) . . . . ?
C10 N1 C11 C12 175.8(4) . . . . ?
C10 C1 C2 C3 -167.8(3) . . . . ?
C10 C1 C2 C8 14.7(5) . . . . ?
C14 N1 C10 C1 -172.6(3) . . . . ?
C14 N1 C11 C12 52.6(5) . . . . ?
C13 O1 C12 C11 63.0(5) . . . . ?
C12 O1 C13 C14 -62.2(5) . . . . ?
C11 N1 C10 C1 64.5(4) . . . . ?
C11 N1 C14 C13 -51.9(4) . . . . ?
C20 N3 C21 C22 -174.8(4) . . . . ?
C20 N3 C24 C23 176.4(4) . . . . ?
C20 C5 C6 C7 0.8(6) . . . . ?
C20 C5 C6 C1 177.7(3) . . . . ?
C21 N3 C20 C5 -78.2(5) . . . . ?
C21 N3 C24 C23 52.5(5) . . . . ?
C22 O3 C23 C24 61.8(6) . . . . ?
C23 O3 C22 C21 -61.7(6) . . . . ?
C24 N3 C20 C5 160.5(4) . . . . ?
C24 N3 C21 C22 -52.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
