# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ZZ-BPHD-ZnCl4_auto
_database_code_depnum_ccdc_archive 'CCDC 2302315'
loop_
_audit_author_name
_audit_author_address
'Lu Yan-Zi'
;Nanchang University
China
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H28 Cl4 N4 O2 Zn'
_chemical_formula_weight         515.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   12.5308(2)
_cell_length_b                   15.1230(2)
_cell_length_c                   13.3651(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.152(2)
_cell_angle_gamma                90
_cell_volume                     2253.62(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.8800
_cell_measurement_theta_max      76.1270

_exptl_crystal_description       flaky
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    6.036
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14787
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.965
_diffrn_reflns_theta_max         76.410
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4495
_reflns_number_gt                4100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+0.8893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00073(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4495
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.72072(2) 0.63780(2) 0.54234(2) 0.03931(9) Uani 1 1 d . . . . .
Cl1 Cl 0.62323(4) 0.75114(3) 0.41761(4) 0.04139(11) Uani 1 1 d . . . . .
Cl4 Cl 0.91375(4) 0.68593(3) 0.63809(4) 0.04928(13) Uani 1 1 d . . . . .
Cl2 Cl 0.69696(5) 0.51627(3) 0.43717(4) 0.05331(14) Uani 1 1 d . . . . .
Cl3 Cl 0.63738(5) 0.61973(3) 0.66032(4) 0.05150(13) Uani 1 1 d . . . . .
O1 O 0.48565(15) 0.63849(8) 0.14394(13) 0.0479(3) Uani 1 1 d . . . . .
N1 N 0.37951(13) 0.64252(9) 0.27624(12) 0.0324(3) Uani 1 1 d . . . . .
N2 N 0.39102(14) 0.56264(10) 0.22479(13) 0.0356(3) Uani 1 1 d . . . . .
O2 O 1.04121(15) 0.67004(12) 0.92574(16) 0.0658(5) Uani 1 1 d . . . . .
N4 N 0.86149(16) 0.73397(11) 0.87442(15) 0.0448(4) Uani 1 1 d . . . . .
N3 N 0.88936(14) 0.80415(10) 0.81997(13) 0.0388(3) Uani 1 1 d . . . . .
C7 C 0.46860(17) 0.48020(11) 0.12155(15) 0.0378(4) Uani 1 1 d . . . . .
H7 H 0.461224 0.430566 0.159006 0.045 Uiso 1 1 calc R U . . .
C6 C 0.45320(15) 0.56768(11) 0.16327(14) 0.0337(3) Uani 1 1 d . . . . .
C8 C 0.49221(17) 0.46633(11) 0.03466(15) 0.0368(4) Uani 1 1 d . . . . .
H8 H 0.499288 0.407807 0.017131 0.044 Uiso 1 1 calc R U . . .
C1 C 0.2791(2) 0.69804(14) 0.19238(18) 0.0521(5) Uani 1 1 d . . . . .
H1A H 0.204201 0.665673 0.164607 0.062 Uiso 1 1 calc R U . . .
H1B H 0.294263 0.711521 0.129025 0.062 Uiso 1 1 calc R U . . .
C14 C 0.94097(18) 0.66639(14) 0.91856(17) 0.0468(4) Uani 1 1 d . . . . .
C5 C 0.36008(19) 0.62068(12) 0.37641(17) 0.0424(4) Uani 1 1 d . . . . .
H5A H 0.428141 0.587414 0.430563 0.051 Uiso 1 1 calc R U . . .
H5B H 0.289079 0.584112 0.352879 0.051 Uiso 1 1 calc R U . . .
C9 C 0.77536(18) 0.85090(13) 0.7434(2) 0.0511(5) Uani 1 1 d . . . . .
H9A H 0.738532 0.875683 0.787093 0.061 Uiso 1 1 calc R U . . .
H9B H 0.719533 0.809170 0.690026 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3449(2) 0.70428(14) 0.43108(19) 0.0534(5) Uani 1 1 d . . . . .
H4A H 0.420493 0.736044 0.464865 0.064 Uiso 1 1 calc R U . . .
H4B H 0.324603 0.688438 0.490638 0.064 Uiso 1 1 calc R U . . .
C2 C 0.2698(2) 0.78328(15) 0.2480(2) 0.0639(6) Uani 1 1 d . . . . .
H2A H 0.343328 0.816895 0.271982 0.077 Uiso 1 1 calc R U . . .
H2B H 0.204322 0.818731 0.193960 0.077 Uiso 1 1 calc R U . . .
C13 C 0.9803(2) 0.86745(16) 0.9017(2) 0.0580(5) Uani 1 1 d . . . . .
H13A H 1.053528 0.835989 0.949289 0.070 Uiso 1 1 calc R U . . .
H13B H 0.949246 0.893782 0.949338 0.070 Uiso 1 1 calc R U . . .
C16 C 0.9417(2) 0.51290(16) 0.9917(2) 0.0596(6) Uani 1 1 d . . . . .
H16 H 0.898063 0.471496 1.009412 0.072 Uiso 1 1 calc R U . . .
C15 C 0.8893(2) 0.59168(16) 0.9527(2) 0.0592(6) Uani 1 1 d . . . . .
H15 H 0.813031 0.599821 0.946773 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8021(2) 0.92351(16) 0.6813(2) 0.0669(6) Uani 1 1 d . . . . .
H10A H 0.728694 0.955250 0.634978 0.080 Uiso 1 1 calc R U . . .
H10B H 0.831230 0.897620 0.631966 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2484(2) 0.76439(17) 0.3481(2) 0.0650(6) Uani 1 1 d . . . . .
H3A H 0.170615 0.736537 0.323056 0.078 Uiso 1 1 calc R U . . .
H3B H 0.247779 0.819537 0.384951 0.078 Uiso 1 1 calc R U . . .
C12 C 1.0062(2) 0.93869(16) 0.8369(2) 0.0655(6) Uani 1 1 d . . . . .
H12A H 1.063865 0.979993 0.889209 0.079 Uiso 1 1 calc R U . . .
H12B H 1.041424 0.912148 0.792779 0.079 Uiso 1 1 calc R U . . .
C11 C 0.8944(2) 0.98778(15) 0.7600(3) 0.0683(7) Uani 1 1 d . . . . .
H11A H 0.913092 1.031165 0.716899 0.082 Uiso 1 1 calc R U . . .
H11B H 0.862486 1.018757 0.804091 0.082 Uiso 1 1 calc R U . . .
H1 H 0.448(2) 0.6709(15) 0.2988(19) 0.042(6) Uiso 1 1 d . . . . .
H2 H 0.383(2) 0.5182(17) 0.251(2) 0.049(6) Uiso 1 1 d . . . . .
H3 H 0.919(2) 0.7782(16) 0.776(2) 0.052(6) Uiso 1 1 d . . . . .
H4 H 0.774(3) 0.729(2) 0.863(3) 0.103(11) Uiso 1 1 d . . . . .


_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 Cl2 2.2496(5) . ?
Zn1 Cl3 2.2703(5) . ?
Zn1 Cl4 2.2788(5) . ?
Zn1 Cl1 2.3131(5) . ?
O1 C6 1.214(2) . ?
N1 N2 1.4295(19) . ?
N1 C1 1.502(2) . ?
N1 C5 1.503(2) . ?
N1 H1 0.89(2) . ?
N2 C6 1.369(2) . ?
N2 H2 0.78(3) . ?
O2 C14 1.217(3) . ?
N4 C14 1.360(3) . ?
N4 N3 1.418(2) . ?
N4 H4 1.03(4) . ?
N3 C9 1.501(2) . ?
N3 C13 1.507(3) . ?
N3 H3 0.91(3) . ?
C7 C8 1.339(2) . ?
C7 C6 1.482(2) . ?
C7 H7 0.9300 . ?
C8 C8 1.449(3) 3_665 ?
C8 H8 0.9300 . ?
C1 C2 1.519(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C14 C15 1.475(3) . ?
C5 C4 1.515(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C9 C10 1.503(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 C3 1.515(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 C3 1.508(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 C12 1.508(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C16 C15 1.345(3) . ?
C16 C16 1.429(5) 3_767 ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C10 C11 1.509(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C12 C11 1.502(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 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
Cl2 Zn1 Cl3 111.35(2) . . ?
Cl2 Zn1 Cl4 114.57(2) . . ?
Cl3 Zn1 Cl4 110.80(2) . . ?
Cl2 Zn1 Cl1 106.22(2) . . ?
Cl3 Zn1 Cl1 109.31(2) . . ?
Cl4 Zn1 Cl1 104.13(2) . . ?
N2 N1 C1 110.32(14) . . ?
N2 N1 C5 109.62(13) . . ?
C1 N1 C5 111.51(15) . . ?
N2 N1 H1 106.1(14) . . ?
C1 N1 H1 109.7(14) . . ?
C5 N1 H1 109.4(15) . . ?
C6 N2 N1 116.87(14) . . ?
C6 N2 H2 122.4(18) . . ?
N1 N2 H2 116.8(18) . . ?
C14 N4 N3 118.83(16) . . ?
C14 N4 H4 122(2) . . ?
N3 N4 H4 118(2) . . ?
N4 N3 C9 108.78(15) . . ?
N4 N3 C13 112.66(16) . . ?
C9 N3 C13 111.36(16) . . ?
N4 N3 H3 106.0(15) . . ?
C9 N3 H3 107.8(16) . . ?
C13 N3 H3 110.0(16) . . ?
C8 C7 C6 125.76(16) . . ?
C8 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
O1 C6 N2 120.96(15) . . ?
O1 C6 C7 126.40(15) . . ?
N2 C6 C7 112.58(14) . . ?
C7 C8 C8 126.3(2) . 3_665 ?
C7 C8 H8 116.9 . . ?
C8 C8 H8 116.9 3_665 . ?
N1 C1 C2 109.55(18) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
O2 C14 N4 121.7(2) . . ?
O2 C14 C15 126.4(2) . . ?
N4 C14 C15 111.84(18) . . ?
N1 C5 C4 110.68(15) . . ?
N1 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N3 C9 C10 109.73(17) . . ?
N3 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N3 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C5 C4 C3 112.45(19) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C3 C2 C1 111.0(2) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N3 C13 C12 109.09(19) . . ?
N3 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C16 C16 125.9(3) . 3_767 ?
C15 C16 H16 117.1 . . ?
C16 C16 H16 117.1 3_767 . ?
C16 C15 C14 126.3(2) . . ?
C16 C15 H15 116.8 . . ?
C14 C15 H15 116.8 . . ?
C9 C10 C11 112.3(2) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C2 C3 C4 110.91(18) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C11 C12 C13 111.6(2) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C11 C10 109.7(2) . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C6 81.5(2) . . . . ?
C5 N1 N2 C6 -155.35(16) . . . . ?
C14 N4 N3 C9 159.21(18) . . . . ?
C14 N4 N3 C13 -76.8(2) . . . . ?
N1 N2 C6 O1 -7.5(3) . . . . ?
N1 N2 C6 C7 175.24(15) . . . . ?
C8 C7 C6 O1 -18.1(3) . . . . ?
C8 C7 C6 N2 158.95(19) . . . . ?
C6 C7 C8 C8 0.3(4) . . . 3_665 ?
N2 N1 C1 C2 -178.98(18) . . . . ?
C5 N1 C1 C2 59.0(2) . . . . ?
N3 N4 C14 O2 9.8(3) . . . . ?
N3 N4 C14 C15 -169.31(18) . . . . ?
N2 N1 C5 C4 -178.80(16) . . . . ?
C1 N1 C5 C4 -56.3(2) . . . . ?
N4 N3 C9 C10 -177.85(18) . . . . ?
C13 N3 C9 C10 57.4(2) . . . . ?
N1 C5 C4 C3 53.1(2) . . . . ?
N1 C1 C2 C3 -58.4(3) . . . . ?
N4 N3 C13 C12 178.98(18) . . . . ?
C9 N3 C13 C12 -58.5(3) . . . . ?
C16 C16 C15 C14 0.6(6) 3_767 . . . ?
O2 C14 C15 C16 -4.1(4) . . . . ?
N4 C14 C15 C16 175.0(3) . . . . ?
N3 C9 C10 C11 -56.0(3) . . . . ?
C1 C2 C3 C4 55.5(3) . . . . ?
C5 C4 C3 C2 -53.1(3) . . . . ?
N3 C13 C12 C11 58.2(3) . . . . ?
C13 C12 C11 C10 -56.7(3) . . . . ?
C9 C10 C11 C12 55.6(3) . . . . ?

_refine_diff_density_max         0.532
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_EE-BPHD-ZnCl4_auto
_database_code_depnum_ccdc_archive 'CCDC 2302317'
loop_
_audit_author_name
_audit_author_address
'Lu Yan-Zi'
;Nanchang University
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H28 Cl4 N4 O2 Zn'
_chemical_formula_weight         515.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   25.3180(14)
_cell_length_b                   9.9961(5)
_cell_length_c                   20.3268(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.869(6)
_cell_angle_gamma                90
_cell_volume                     4838.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    458(2)
_cell_measurement_reflns_used    8258
_cell_measurement_theta_min      4.3210
_cell_measurement_theta_max      71.7770

_exptl_crystal_description       Blocky
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.623
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      458(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28761
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.855
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_full        66.596
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8443
_reflns_number_gt                5492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8443
_refine_ls_number_parameters     597
_refine_ls_number_restraints     624
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.1440
_refine_ls_wR_factor_ref         0.2837
_refine_ls_wR_factor_gt          0.2690
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.61018(6) 0.69289(19) 0.34717(10) 0.1005(6) Uani 1 1 d D . . . .
Zn2 Zn 1.12543(6) 0.8042(2) 0.75572(10) 0.1050(6) Uani 1 1 d D . . . .
Cl6 Cl 1.03810(11) 0.7946(4) 0.67218(17) 0.1039(10) Uani 1 1 d D . . . .
Cl1 Cl 0.52711(12) 0.7311(4) 0.3615(2) 0.1147(12) Uani 1 1 d D . . . .
Cl3 Cl 0.66180(17) 0.5422(5) 0.4234(2) 0.1370(15) Uani 1 1 d D . . . .
Cl7 Cl 1.17889(17) 0.9574(6) 0.7272(2) 0.1541(18) Uani 1 1 d D . . . .
Cl4B Cl 0.6580(3) 0.8837(6) 0.3487(8) 0.158(4) Uani 0.86(2) 1 d D U P A 1
Cl2 Cl 0.59539(17) 0.6019(6) 0.2398(2) 0.160(2) Uani 1 1 d D . . . .
Cl5 Cl 1.11855(18) 0.8762(8) 0.8577(2) 0.199(3) Uani 1 1 d D . . . .
O2 O 0.8335(3) 0.7600(10) 0.6704(4) 0.094(3) Uani 1 1 d D . . . .
O4 O 0.3312(3) 0.7302(9) 0.1652(4) 0.088(2) Uani 1 1 d D . . . .
O3 O 0.3292(3) 0.7716(9) 0.5136(4) 0.089(2) Uani 1 1 d D . . . .
O1 O 0.8336(3) 0.7013(10) 0.3192(4) 0.093(3) Uani 1 1 d D . . . .
N1 N 0.7357(3) 0.7248(10) 0.2110(4) 0.090(3) Uani 1 1 d D . . . .
H1 H 0.773321 0.739373 0.208869 0.108 Uiso 1 1 calc R U . . .
N7 N 0.4276(3) 0.7360(12) 0.2131(4) 0.098(3) Uani 1 1 d D . . . .
H7 H 0.456917 0.734567 0.250235 0.118 Uiso 1 1 calc R U . . .
N5 N 0.2406(3) 0.7535(11) 0.5490(4) 0.083(2) Uani 1 1 d D U . . .
H5A H 0.280442 0.742391 0.576761 0.100 Uiso 0.5 1 calc R U P B 1
H5B H 0.280251 0.765522 0.577376 0.100 Uiso 0.5 1 calc R U P C 2
N4 N 0.9316(3) 0.7824(10) 0.7794(4) 0.088(3) Uani 1 1 d D . . . .
H4 H 0.893136 0.782694 0.780179 0.106 Uiso 1 1 calc R U . . .
C26 C 0.3753(4) 0.7340(13) 0.2913(4) 0.083(3) Uani 1 1 d D . . . .
H26 H 0.409489 0.745471 0.327204 0.099 Uiso 1 1 calc R U . . .
C9 C 0.8337(4) 0.7396(13) 0.5305(4) 0.082(3) Uani 1 1 d D . . . .
H9 H 0.799039 0.740458 0.537071 0.099 Uiso 1 1 calc R U . . .
N6 N 0.2368(3) 0.7166(11) 0.4800(4) 0.093(3) Uani 1 1 d D U . . .
H6 H 0.208206 0.752039 0.448873 0.112 Uiso 1 1 d R U . . .
C6 C 0.7931(3) 0.7131(12) 0.3341(4) 0.078(3) Uani 1 1 d D . . . .
C11 C 0.8748(3) 0.7632(12) 0.6569(4) 0.076(3) Uani 1 1 d D . . . .
C8 C 0.8361(4) 0.7259(13) 0.4599(4) 0.085(3) Uani 1 1 d D . . . .
H8 H 0.870322 0.719788 0.452675 0.102 Uiso 1 1 calc R U . . .
C24 C 0.3284(4) 0.7272(12) 0.3767(4) 0.080(3) Uani 1 1 d D . . . .
H24 H 0.361843 0.745051 0.412873 0.096 Uiso 1 1 calc R U . . .
C27 C 0.3719(3) 0.7337(13) 0.2149(4) 0.082(3) Uani 1 1 d D . . . .
N8 N 0.4307(4) 0.7408(11) 0.1442(5) 0.097(2) Uani 1 1 d D U . . .
H8A H 0.393520 0.760021 0.110125 0.116 Uiso 0.5 1 calc R U P D 1
H8B H 0.393428 0.762681 0.111090 0.116 Uiso 0.5 1 calc R U P E 2
C25 C 0.3287(4) 0.7178(12) 0.3050(4) 0.080(3) Uani 1 1 d D . . . .
H25 H 0.295411 0.700095 0.268650 0.096 Uiso 1 1 calc R U . . .
C22 C 0.2882(3) 0.7414(12) 0.4674(4) 0.082(3) Uani 1 1 d D . . . .
N2 N 0.7394(3) 0.7265(14) 0.2823(4) 0.114(4) Uani 1 1 d D . . . .
H2 H 0.709809 0.735535 0.293631 0.136 Uiso 1 1 calc R U . . .
N3 N 0.9294(3) 0.7759(14) 0.7083(4) 0.114(4) Uani 1 1 d D . . . .
H3 H 0.959225 0.779504 0.697176 0.137 Uiso 1 1 calc R U . . .
C7 C 0.7884(4) 0.7225(14) 0.4069(4) 0.092(4) Uani 1 1 d D . . . .
H7A H 0.753823 0.725655 0.413443 0.111 Uiso 1 1 calc R U . . .
C23 C 0.2814(4) 0.7109(13) 0.3915(4) 0.083(3) Uani 1 1 d D . . . .
H23 H 0.247641 0.683496 0.358542 0.100 Uiso 1 1 calc R U . . .
C10 C 0.8797(4) 0.7506(14) 0.5845(4) 0.093(4) Uani 1 1 d D . . . .
H10 H 0.914678 0.750666 0.578832 0.112 Uiso 1 1 calc R U . . .
C12 C 0.9603(6) 0.6612(12) 0.8154(6) 0.108(4) Uani 1 1 d D . . . .
H12A H 0.997588 0.654950 0.812277 0.130 Uiso 1 1 calc R U . . .
H12B H 0.939223 0.582017 0.794169 0.130 Uiso 1 1 calc R U . . .
C16 C 0.9586(5) 0.9103(11) 0.8084(6) 0.098(4) Uani 1 1 d D . . . .
H16A H 0.937628 0.983931 0.780477 0.117 Uiso 1 1 calc R U . . .
H16B H 0.996451 0.912716 0.806803 0.117 Uiso 1 1 calc R U . . .
C28 C 0.449(3) 0.605(3) 0.1324(19) 0.101(4) Uani 0.5 1 d D U P F 1
H28A H 0.423475 0.540493 0.141921 0.122 Uiso 0.5 1 calc R U P F 1
H28B H 0.485919 0.588737 0.165939 0.122 Uiso 0.5 1 calc R U P F 1
C19 C 0.1304(13) 0.818(3) 0.559(2) 0.102(8) Uani 0.5 1 d D U P G 1
H19A H 0.140039 0.837361 0.608250 0.123 Uiso 0.5 1 calc R U P G 1
H19B H 0.090369 0.831800 0.536014 0.123 Uiso 0.5 1 calc R U P G 1
C1 C 0.7002(5) 0.8396(12) 0.1778(5) 0.103(4) Uani 1 1 d D . . . .
H1A H 0.717699 0.922018 0.199838 0.124 Uiso 1 1 calc R U . . .
H1B H 0.663880 0.832057 0.183831 0.124 Uiso 1 1 calc R U . . .
C2 C 0.6923(7) 0.8431(14) 0.0996(6) 0.134(6) Uani 1 1 d D . . . .
H2A H 0.728229 0.856305 0.093397 0.161 Uiso 1 1 calc R U . . .
H2B H 0.667749 0.916614 0.077212 0.161 Uiso 1 1 calc R U . . .
C4 C 0.7063(6) 0.5947(14) 0.1008(6) 0.116(5) Uani 1 1 d D . . . .
H4A H 0.690421 0.510212 0.079774 0.139 Uiso 1 1 calc R U . . .
H4B H 0.742023 0.607118 0.093778 0.139 Uiso 1 1 calc R U . . .
C5 C 0.7152(6) 0.5929(11) 0.1793(6) 0.109(4) Uani 1 1 d D . . . .
H5C H 0.680060 0.571568 0.186223 0.131 Uiso 1 1 calc R U . . .
H5D H 0.742335 0.524267 0.202170 0.131 Uiso 1 1 calc R U . . .
C13 C 0.9639(7) 0.6727(15) 0.8920(6) 0.130(6) Uani 1 1 d D . . . .
H13A H 0.985827 0.598410 0.918082 0.156 Uiso 1 1 calc R U . . .
H13B H 0.926421 0.665776 0.894406 0.156 Uiso 1 1 calc R U . . .
C32 C 0.4723(14) 0.838(3) 0.1359(14) 0.101(4) Uani 0.5 1 d D U P F 1
H32A H 0.509994 0.813914 0.165522 0.121 Uiso 0.5 1 calc R U P F 1
H32B H 0.463989 0.927554 0.147631 0.121 Uiso 0.5 1 calc R U P F 1
C14 C 0.9906(6) 0.8043(16) 0.9266(7) 0.141(7) Uani 1 1 d D . . . .
H14A H 0.988742 0.809290 0.973426 0.169 Uiso 1 1 calc R U . . .
H14B H 1.029912 0.806072 0.930559 0.169 Uiso 1 1 calc R U . . .
C21 C 0.2278(12) 0.893(2) 0.562(2) 0.113(8) Uani 0.5 1 d D U P G 1
H21A H 0.247845 0.955379 0.542275 0.136 Uiso 0.5 1 calc R U P G 1
H21B H 0.238397 0.910408 0.611806 0.136 Uiso 0.5 1 calc R U P G 1
C15 C 0.9605(6) 0.9253(15) 0.8840(6) 0.125(5) Uani 1 1 d D . . . .
H15A H 0.922585 0.930971 0.885282 0.150 Uiso 1 1 calc R U . . .
H15B H 0.980230 1.006781 0.904025 0.150 Uiso 1 1 calc R U . . .
C17 C 0.2108(13) 0.667(3) 0.584(2) 0.092(8) Uani 0.5 1 d D U P G 1
H17A H 0.220106 0.696020 0.632554 0.111 Uiso 0.5 1 calc R U P G 1
H17B H 0.223290 0.575744 0.584447 0.111 Uiso 0.5 1 calc R U P G 1
C18 C 0.1467(14) 0.674(3) 0.548(2) 0.096(8) Uani 0.5 1 d D U P G 1
H18A H 0.136693 0.654160 0.498282 0.115 Uiso 0.5 1 calc R U P G 1
H18B H 0.127967 0.610554 0.568474 0.115 Uiso 0.5 1 calc R U P G 1
C29 C 0.4503(13) 0.577(3) 0.0585(15) 0.102(4) Uani 0.5 1 d D U P F 1
H29A H 0.466815 0.490344 0.056566 0.123 Uiso 0.5 1 calc R U P F 1
H29B H 0.412786 0.579551 0.024153 0.123 Uiso 0.5 1 calc R U P F 1
C3 C 0.6663(7) 0.7097(14) 0.0665(7) 0.136(6) Uani 1 1 d D . . . .
H3A H 0.630503 0.696479 0.073143 0.164 Uiso 1 1 calc R U . . .
H3B H 0.659839 0.711355 0.016676 0.164 Uiso 1 1 calc R U . . .
C30 C 0.4868(11) 0.689(2) 0.0447(17) 0.106(4) Uani 0.5 1 d D U P F 1
H30A H 0.485626 0.684256 -0.003407 0.127 Uiso 0.5 1 calc R U P F 1
H30B H 0.525406 0.677175 0.074886 0.127 Uiso 0.5 1 calc R U P F 1
C31 C 0.4662(12) 0.828(3) 0.0581(13) 0.105(4) Uani 0.5 1 d D U P F 1
H31A H 0.427241 0.840480 0.029119 0.126 Uiso 0.5 1 calc R U P F 1
H31B H 0.488399 0.897455 0.046505 0.126 Uiso 0.5 1 calc R U P F 1
C20 C 0.1639(11) 0.909(3) 0.5260(19) 0.111(8) Uani 0.5 1 d D U P G 1
H20A H 0.153524 1.001396 0.529403 0.133 Uiso 0.5 1 calc R U P G 1
H20B H 0.154049 0.887129 0.476768 0.133 Uiso 0.5 1 calc R U P G 1
Cl8A Cl 1.1686(5) 0.6161(12) 0.7406(6) 0.149(4) Uani 0.5 1 d D . P H 2
Cl8B Cl 1.1610(5) 0.6021(11) 0.7968(10) 0.237(10) Uani 0.5 1 d D . P H 1
C28A C 0.450(3) 0.605(4) 0.123(2) 0.101(4) Uani 0.5 1 d D U P F 2
H28C H 0.483483 0.573295 0.158720 0.121 Uiso 0.5 1 calc R U P F 2
H28D H 0.420343 0.537937 0.116014 0.121 Uiso 0.5 1 calc R U P F 2
C32A C 0.4672(16) 0.854(4) 0.1494(16) 0.103(4) Uani 0.5 1 d D U P F 2
H32C H 0.502171 0.839171 0.187589 0.124 Uiso 0.5 1 calc R U P F 2
H32D H 0.449654 0.933392 0.159752 0.124 Uiso 0.5 1 calc R U P F 2
C29A C 0.4602(13) 0.634(3) 0.0542(16) 0.102(3) Uani 0.5 1 d D U P F 2
H29C H 0.473866 0.552438 0.039461 0.122 Uiso 0.5 1 calc R U P F 2
H29D H 0.424614 0.655960 0.018644 0.122 Uiso 0.5 1 calc R U P F 2
C30A C 0.5021(11) 0.747(2) 0.0575(17) 0.107(4) Uani 0.5 1 d D U P F 2
H30C H 0.538890 0.724724 0.090453 0.129 Uiso 0.5 1 calc R U P F 2
H30D H 0.505532 0.760572 0.011800 0.129 Uiso 0.5 1 calc R U P F 2
C31A C 0.4794(12) 0.874(3) 0.0810(13) 0.106(4) Uani 0.5 1 d D U P F 2
H31C H 0.506740 0.945653 0.087659 0.127 Uiso 0.5 1 calc R U P F 2
H31D H 0.445215 0.901854 0.044517 0.127 Uiso 0.5 1 calc R U P F 2
C19A C 0.1295(12) 0.753(3) 0.5571(18) 0.090(7) Uani 0.5 1 d D U P G 2
H19C H 0.142041 0.770722 0.606939 0.108 Uiso 0.5 1 calc R U P G 2
H19D H 0.088934 0.745471 0.540999 0.108 Uiso 0.5 1 calc R U P G 2
C21A C 0.2095(10) 0.886(3) 0.547(2) 0.094(7) Uani 0.5 1 d D U P G 2
H21C H 0.220036 0.947851 0.516537 0.113 Uiso 0.5 1 calc R U P G 2
H21D H 0.221767 0.924262 0.593379 0.113 Uiso 0.5 1 calc R U P G 2
C17A C 0.2180(15) 0.622(3) 0.574(2) 0.098(8) Uani 0.5 1 d D U P G 2
H17C H 0.232726 0.544637 0.557132 0.118 Uiso 0.5 1 calc R U P G 2
H17D H 0.231295 0.619341 0.624398 0.118 Uiso 0.5 1 calc R U P G 2
C18A C 0.1536(15) 0.617(3) 0.546(3) 0.103(8) Uani 0.5 1 d D U P G 2
H18C H 0.140765 0.547689 0.570417 0.123 Uiso 0.5 1 calc R U P G 2
H18D H 0.140420 0.595100 0.496571 0.123 Uiso 0.5 1 calc R U P G 2
C20A C 0.1451(10) 0.874(3) 0.5206(19) 0.106(7) Uani 0.5 1 d D U P G 2
H20C H 0.131020 0.860878 0.470267 0.127 Uiso 0.5 1 calc R U P G 2
H20D H 0.128574 0.954444 0.531416 0.127 Uiso 0.5 1 calc R U P G 2
Cl4A Cl 0.6589(14) 0.880(3) 0.394(3) 0.155(8) Uani 0.14(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl3 2.236(4) . ?
Zn1 Cl1 2.251(3) . ?
Zn1 Cl4B 2.254(6) . ?
Zn1 Cl4A 2.270(15) . ?
Zn1 Cl2 2.274(5) . ?
Zn2 Cl8A 2.246(10) . ?
Zn2 Cl7 2.247(5) . ?
Zn2 Cl8B 2.253(10) . ?
Zn2 Cl5 2.257(5) . ?
Zn2 Cl6 2.287(3) . ?
O2 C11 1.169(7) . ?
O4 C27 1.173(7) . ?
O3 C22 1.178(7) . ?
O1 C6 1.169(7) . ?
N1 N2 1.420(7) . ?
N1 C1 1.473(8) . ?
N1 C5 1.481(8) . ?
N1 H1 0.9800 . ?
N7 C27 1.424(7) . ?
N7 N8 1.429(7) . ?
N7 H7 0.8600 . ?
N5 N6 1.422(7) . ?
N5 C21 1.480(9) . ?
N5 C17 1.481(9) . ?
N5 C21A 1.53(3) . ?
N5 C17A 1.58(3) . ?
N5 H5A 0.9800 . ?
N5 H5B 0.9800 . ?
N4 N3 1.428(7) . ?
N4 C12 1.472(8) . ?
N4 C16 1.474(8) . ?
N4 H4 0.9800 . ?
C26 C25 1.311(8) . ?
C26 C27 1.527(5) . ?
C26 H26 0.9300 . ?
C9 C10 1.306(8) . ?
C9 C8 1.464(5) . ?
C9 H9 0.9300 . ?
N6 C22 1.429(7) . ?
N6 H6 0.8598 . ?
C6 N2 1.415(7) . ?
C6 C7 1.526(5) . ?
C11 N3 1.427(7) . ?
C11 C10 1.523(5) . ?
C8 C7 1.317(8) . ?
C8 H8 0.9300 . ?
C24 C23 1.333(8) . ?
C24 C25 1.463(5) . ?
C24 H24 0.9300 . ?
N8 C32A 1.44(3) . ?
N8 C28 1.481(9) . ?
N8 C32 1.482(9) . ?
N8 C28A 1.55(3) . ?
N8 H8A 0.9800 . ?
N8 H8B 0.9800 . ?
C25 H25 0.9300 . ?
C22 C23 1.525(5) . ?
N2 H2 0.8600 . ?
N3 H3 0.8600 . ?
C7 H7A 0.9300 . ?
C23 H23 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.532(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 C15 1.530(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C28 C29 1.541(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C19 C18 1.537(7) . ?
C19 C20 1.539(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C1 C2 1.533(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.537(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.534(6) . ?
C4 C3 1.535(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C13 C14 1.536(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C32 C31 1.538(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C14 C15 1.532(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C21 C20 1.540(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.539(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C29 C30 1.537(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C30 C31 1.538(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C28A C29A 1.539(10) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C32A C31A 1.538(5) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C29A C30A 1.539(10) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C30A C31A 1.538(5) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C19A C18A 1.536(10) . ?
C19A C20A 1.538(10) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C21A C20A 1.537(10) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C17A C18A 1.534(10) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C20A H20C 0.9700 . ?
C20A H20D 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
Cl3 Zn1 Cl1 112.11(17) . . ?
Cl3 Zn1 Cl4B 112.1(3) . . ?
Cl1 Zn1 Cl4B 112.1(2) . . ?
Cl3 Zn1 Cl4A 99.1(15) . . ?
Cl1 Zn1 Cl4A 101.7(9) . . ?
Cl3 Zn1 Cl2 105.2(2) . . ?
Cl1 Zn1 Cl2 109.59(16) . . ?
Cl4B Zn1 Cl2 105.3(4) . . ?
Cl4A Zn1 Cl2 128.6(16) . . ?
Cl8A Zn2 Cl7 99.9(4) . . ?
Cl7 Zn2 Cl8B 120.5(5) . . ?
Cl8A Zn2 Cl5 125.8(4) . . ?
Cl7 Zn2 Cl5 105.1(2) . . ?
Cl8B Zn2 Cl5 95.2(6) . . ?
Cl8A Zn2 Cl6 104.8(3) . . ?
Cl7 Zn2 Cl6 110.61(17) . . ?
Cl8B Zn2 Cl6 113.7(3) . . ?
Cl5 Zn2 Cl6 109.78(15) . . ?
N2 N1 C1 106.1(8) . . ?
N2 N1 C5 110.3(9) . . ?
C1 N1 C5 115.2(9) . . ?
N2 N1 H1 108.4 . . ?
C1 N1 H1 108.4 . . ?
C5 N1 H1 108.4 . . ?
C27 N7 N8 114.2(7) . . ?
C27 N7 H7 122.9 . . ?
N8 N7 H7 122.9 . . ?
N6 N5 C21 118(2) . . ?
N6 N5 C17 117.0(18) . . ?
C21 N5 C17 106(2) . . ?
N6 N5 C21A 109.4(18) . . ?
N6 N5 C17A 100.8(17) . . ?
C21A N5 C17A 119(2) . . ?
N6 N5 H5A 104.5 . . ?
C21 N5 H5A 104.5 . . ?
C17 N5 H5A 104.5 . . ?
N6 N5 H5B 108.9 . . ?
C21A N5 H5B 108.9 . . ?
C17A N5 H5B 108.9 . . ?
N3 N4 C12 108.0(9) . . ?
N3 N4 C16 107.3(9) . . ?
C12 N4 C16 115.6(9) . . ?
N3 N4 H4 108.6 . . ?
C12 N4 H4 108.6 . . ?
C16 N4 H4 108.6 . . ?
C25 C26 C27 118.2(8) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C10 C9 C8 120.5(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N5 N6 C22 111.8(7) . . ?
N5 N6 H6 112.1 . . ?
C22 N6 H6 112.9 . . ?
O1 C6 N2 121.4(7) . . ?
O1 C6 C7 128.3(8) . . ?
N2 C6 C7 110.2(6) . . ?
O2 C11 N3 123.4(7) . . ?
O2 C11 C10 126.7(8) . . ?
N3 C11 C10 109.8(6) . . ?
C7 C8 C9 118.3(8) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C23 C24 C25 121.6(8) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
O4 C27 N7 124.6(8) . . ?
O4 C27 C26 127.2(8) . . ?
N7 C27 C26 108.2(7) . . ?
N7 N8 C32A 101.6(13) . . ?
N7 N8 C28 104.5(14) . . ?
N7 N8 C32 114.3(12) . . ?
C28 N8 C32 108(3) . . ?
N7 N8 C28A 111.5(14) . . ?
C32A N8 C28A 117(3) . . ?
N7 N8 H8A 109.9 . . ?
C28 N8 H8A 109.9 . . ?
C32 N8 H8A 109.9 . . ?
N7 N8 H8B 108.7 . . ?
C32A N8 H8B 108.7 . . ?
C28A N8 H8B 108.7 . . ?
C26 C25 C24 120.9(8) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
O3 C22 N6 120.8(8) . . ?
O3 C22 C23 128.5(8) . . ?
N6 C22 C23 110.5(6) . . ?
C6 N2 N1 118.2(7) . . ?
C6 N2 H2 120.9 . . ?
N1 N2 H2 120.9 . . ?
C11 N3 N4 116.2(7) . . ?
C11 N3 H3 121.9 . . ?
N4 N3 H3 121.9 . . ?
C8 C7 C6 116.3(8) . . ?
C8 C7 H7A 121.8 . . ?
C6 C7 H7A 121.8 . . ?
C24 C23 C22 113.6(7) . . ?
C24 C23 H23 123.2 . . ?
C22 C23 H23 123.2 . . ?
C9 C10 C11 118.4(8) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N4 C12 C13 107.0(9) . . ?
N4 C12 H12A 110.3 . . ?
C13 C12 H12A 110.3 . . ?
N4 C12 H12B 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
N4 C16 C15 109.8(10) . . ?
N4 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
N4 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N8 C28 C29 116(2) . . ?
N8 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 . . ?
N8 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C18 C19 C20 106(2) . . ?
C18 C19 H19A 110.6 . . ?
C20 C19 H19A 110.6 . . ?
C18 C19 H19B 110.6 . . ?
C20 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
N1 C1 C2 109.7(9) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 C3 108.7(11) . . ?
C1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C5 C4 C3 108.8(10) . . ?
C5 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C4 110.3(9) . . ?
N1 C5 H5C 109.6 . . ?
C4 C5 H5C 109.6 . . ?
N1 C5 H5D 109.6 . . ?
C4 C5 H5D 109.6 . . ?
H5C C5 H5D 108.1 . . ?
C12 C13 C14 113.3(12) . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N8 C32 C31 104.5(18) . . ?
N8 C32 H32A 110.9 . . ?
C31 C32 H32A 110.9 . . ?
N8 C32 H32B 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C15 C14 C13 111.1(12) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N5 C21 C20 106(2) . . ?
N5 C21 H21A 110.6 . . ?
C20 C21 H21A 110.6 . . ?
N5 C21 H21B 110.6 . . ?
C20 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
C16 C15 C14 109.3(11) . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N5 C17 C18 112(2) . . ?
N5 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N5 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 105(2) . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C30 C29 C28 105(3) . . ?
C30 C29 H29A 110.7 . . ?
C28 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
C28 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C4 C3 C2 109.5(11) . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C29 C30 C31 111(2) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 108(2) . . ?
C30 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
C30 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C19 C20 C21 112(3) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C29A C28A N8 105(2) . . ?
C29A C28A H28C 110.8 . . ?
N8 C28A H28C 110.8 . . ?
C29A C28A H28D 110.8 . . ?
N8 C28A H28D 110.8 . . ?
H28C C28A H28D 108.9 . . ?
N8 C32A C31A 111(2) . . ?
N8 C32A H32C 109.4 . . ?
C31A C32A H32C 109.4 . . ?
N8 C32A H32D 109.4 . . ?
C31A C32A H32D 109.4 . . ?
H32C C32A H32D 108.0 . . ?
C30A C29A C28A 116(3) . . ?
C30A C29A H29C 108.4 . . ?
C28A C29A H29C 108.4 . . ?
C30A C29A H29D 108.4 . . ?
C28A C29A H29D 108.4 . . ?
H29C C29A H29D 107.5 . . ?
C31A C30A C29A 107(2) . . ?
C31A C30A H30C 110.3 . . ?
C29A C30A H30C 110.3 . . ?
C31A C30A H30D 110.3 . . ?
C29A C30A H30D 110.3 . . ?
H30C C30A H30D 108.5 . . ?
C32A C31A C30A 112(2) . . ?
C32A C31A H31C 109.1 . . ?
C30A C31A H31C 109.1 . . ?
C32A C31A H31D 109.1 . . ?
C30A C31A H31D 109.1 . . ?
H31C C31A H31D 107.8 . . ?
C18A C19A C20A 116(2) . . ?
C18A C19A H19C 108.2 . . ?
C20A C19A H19C 108.2 . . ?
C18A C19A H19D 108.2 . . ?
C20A C19A H19D 108.2 . . ?
H19C C19A H19D 107.4 . . ?
N5 C21A C20A 114(2) . . ?
N5 C21A H21C 108.7 . . ?
C20A C21A H21C 108.7 . . ?
N5 C21A H21D 108.7 . . ?
C20A C21A H21D 108.7 . . ?
H21C C21A H21D 107.6 . . ?
C18A C17A N5 112(3) . . ?
C18A C17A H17C 109.3 . . ?
N5 C17A H17C 109.3 . . ?
C18A C17A H17D 109.3 . . ?
N5 C17A H17D 109.3 . . ?
H17C C17A H17D 108.0 . . ?
C17A C18A C19A 110(2) . . ?
C17A C18A H18C 109.7 . . ?
C19A C18A H18C 109.7 . . ?
C17A C18A H18D 109.7 . . ?
C19A C18A H18D 109.7 . . ?
H18C C18A H18D 108.2 . . ?
C21A C20A C19A 108(2) . . ?
C21A C20A H20C 110.1 . . ?
C19A C20A H20C 110.1 . . ?
C21A C20A H20D 110.1 . . ?
C19A C20A H20D 110.1 . . ?
H20C C20A H20D 108.4 . . ?

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
C21 N5 N6 C22 87.2(18) . . . . ?
C17 N5 N6 C22 -143.3(16) . . . . ?
C21A N5 N6 C22 103.9(14) . . . . ?
C17A N5 N6 C22 -129.6(16) . . . . ?
C10 C9 C8 C7 -176.4(14) . . . . ?
N8 N7 C27 O4 3.1(19) . . . . ?
N8 N7 C27 C26 -177.8(10) . . . . ?
C25 C26 C27 O4 6(2) . . . . ?
C25 C26 C27 N7 -172.9(12) . . . . ?
C27 N7 N8 C32A 128(2) . . . . ?
C27 N7 N8 C28 -106(3) . . . . ?
C27 N7 N8 C32 136(2) . . . . ?
C27 N7 N8 C28A -107(3) . . . . ?
C27 C26 C25 C24 -175.4(11) . . . . ?
C23 C24 C25 C26 -180.0(13) . . . . ?
N5 N6 C22 O3 9.3(17) . . . . ?
N5 N6 C22 C23 -175.7(10) . . . . ?
O1 C6 N2 N1 0(2) . . . . ?
C7 C6 N2 N1 177.9(11) . . . . ?
C1 N1 N2 C6 -132.0(12) . . . . ?
C5 N1 N2 C6 102.6(13) . . . . ?
O2 C11 N3 N4 1(2) . . . . ?
C10 C11 N3 N4 -177.2(11) . . . . ?
C12 N4 N3 C11 113.9(12) . . . . ?
C16 N4 N3 C11 -120.9(12) . . . . ?
C9 C8 C7 C6 177.9(11) . . . . ?
O1 C6 C7 C8 4(2) . . . . ?
N2 C6 C7 C8 -173.0(13) . . . . ?
C25 C24 C23 C22 -172.8(11) . . . . ?
O3 C22 C23 C24 -3(2) . . . . ?
N6 C22 C23 C24 -177.7(11) . . . . ?
C8 C9 C10 C11 -179.4(11) . . . . ?
O2 C11 C10 C9 3(2) . . . . ?
N3 C11 C10 C9 -179.2(13) . . . . ?
N3 N4 C12 C13 178.1(10) . . . . ?
C16 N4 C12 C13 58.0(13) . . . . ?
N3 N4 C16 C15 178.1(10) . . . . ?
C12 N4 C16 C15 -61.4(12) . . . . ?
N7 N8 C28 C29 175(4) . . . . ?
C32 N8 C28 C29 -63(5) . . . . ?
N2 N1 C1 C2 -178.2(10) . . . . ?
C5 N1 C1 C2 -56.0(14) . . . . ?
N1 C1 C2 C3 57.5(16) . . . . ?
N2 N1 C5 C4 175.2(9) . . . . ?
C1 N1 C5 C4 55.2(13) . . . . ?
C3 C4 C5 N1 -55.5(15) . . . . ?
N4 C12 C13 C14 -53.2(16) . . . . ?
N7 N8 C32 C31 -178.0(17) . . . . ?
C28 N8 C32 C31 66(3) . . . . ?
C12 C13 C14 C15 54.0(16) . . . . ?
N6 N5 C21 C20 71(3) . . . . ?
C17 N5 C21 C20 -63(3) . . . . ?
N4 C16 C15 C14 56.0(14) . . . . ?
C13 C14 C15 C16 -53.7(15) . . . . ?
N6 N5 C17 C18 -66(3) . . . . ?
C21 N5 C17 C18 69(3) . . . . ?
C20 C19 C18 C17 59(3) . . . . ?
N5 C17 C18 C19 -66(4) . . . . ?
N8 C28 C29 C30 53(5) . . . . ?
C5 C4 C3 C2 60.3(16) . . . . ?
C1 C2 C3 C4 -61.4(16) . . . . ?
C28 C29 C30 C31 -52(3) . . . . ?
C29 C30 C31 C32 63(3) . . . . ?
N8 C32 C31 C30 -67(3) . . . . ?
C18 C19 C20 C21 -62(3) . . . . ?
N5 C21 C20 C19 64(4) . . . . ?
N7 N8 C28A C29A -171(3) . . . . ?
C32A N8 C28A C29A -54(5) . . . . ?
N7 N8 C32A C31A 177(2) . . . . ?
C28A N8 C32A C31A 55(4) . . . . ?
N8 C28A C29A C30A 56(5) . . . . ?
C28A C29A C30A C31A -58(4) . . . . ?
N8 C32A C31A C30A -54(4) . . . . ?
C29A C30A C31A C32A 54(3) . . . . ?
N6 N5 C21A C20A 76(3) . . . . ?
C17A N5 C21A C20A -39(4) . . . . ?
N6 N5 C17A C18A -81(3) . . . . ?
C21A N5 C17A C18A 39(4) . . . . ?
N5 C17A C18A C19A -46(4) . . . . ?
C20A C19A C18A C17A 60(4) . . . . ?
N5 C21A C20A C19A 45(4) . . . . ?
C18A C19A C20A C21A -59(4) . . . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.111



####################################################################### 
# 
# 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_EE-BPHD-ZnCl4_auto_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2302316'
loop_
_audit_author_name
_audit_author_address
'Lu Yan-Zi'
;Nanchang University
China
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H28 Cl4 N4 O2 Zn'
_chemical_formula_weight         515.59

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   9.84594(13)
_cell_length_b                   10.16185(12)
_cell_length_c                   23.4264(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.4139(12)
_cell_angle_gamma                90
_cell_volume                     2324.29(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9806
_cell_measurement_theta_min      3.7830
_cell_measurement_theta_max      76.2040

_exptl_crystal_description       Blocky
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.535
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.710
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13554
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4083
_reflns_number_gt                3628
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4083
_refine_ls_number_parameters     253
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.24860(7) 0.11457(8) 0.62136(3) 0.0576(2) Uani 1 1 d D . . . .
Cl2 Cl 0.21056(14) 0.20536(13) 0.53123(5) 0.0487(3) Uani 1 1 d . . . . .
Cl1 Cl 0.41033(15) 0.22520(13) 0.67905(5) 0.0536(3) Uani 1 1 d . . . . .
Cl3 Cl 0.3416(2) -0.09139(15) 0.61347(6) 0.0761(5) Uani 1 1 d . . . . .
O2 O 0.2357(4) 0.7191(3) 0.32674(13) 0.0450(8) Uani 1 1 d . . . . .
O1 O 0.2846(4) 0.0220(3) 0.33127(13) 0.0486(9) Uani 1 1 d . . . . .
N1 N 0.2684(4) -0.1113(4) 0.42799(15) 0.0381(9) Uani 1 1 d . . . . .
H1 H 0.245794 -0.145566 0.388820 0.046 Uiso 1 1 calc R U . . .
N3 N 0.2653(5) 0.7275(4) 0.23357(15) 0.0423(9) Uani 1 1 d . . . . .
H3 H 0.281433 0.688720 0.202516 0.051 Uiso 1 1 calc R U . . .
N4 N 0.2444(4) 0.8645(4) 0.23576(15) 0.0419(9) Uani 1 1 d . . . . .
H4 H 0.253458 0.887678 0.276682 0.050 Uiso 1 1 calc R U . . .
N2 N 0.2643(5) 0.0279(4) 0.42518(16) 0.0472(10) Uani 1 1 d . . . . .
H2 H 0.255938 0.073920 0.455341 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2738(5) 0.0871(4) 0.37410(18) 0.0377(10) Uani 1 1 d . . . . .
C11 C 0.2585(5) 0.6597(4) 0.28332(17) 0.0351(9) Uani 1 1 d . . . . .
C9 C 0.2735(5) 0.4440(4) 0.32718(18) 0.0368(10) Uani 1 1 d . . . . .
H9 H 0.262706 0.486942 0.361370 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2833(5) 0.3025(4) 0.32878(19) 0.0399(10) Uani 1 1 d . . . . .
H8 H 0.299801 0.258744 0.295495 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2700(5) 0.2310(5) 0.37544(19) 0.0408(11) Uani 1 1 d . . . . .
H7 H 0.257968 0.273463 0.409590 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4160(6) -0.3058(5) 0.4528(2) 0.0508(12) Uani 1 1 d . . . . .
H2A H 0.506321 -0.333310 0.470169 0.061 Uiso 1 1 calc R U . . .
H2B H 0.401228 -0.339946 0.413873 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2786(5) 0.5179(5) 0.28090(19) 0.0397(10) Uani 1 1 d . . . . .
H10 H 0.295111 0.478829 0.246561 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1630(5) -0.1628(5) 0.4640(2) 0.0455(11) Uani 1 1 d . . . . .
H5A H 0.182356 -0.129464 0.503013 0.055 Uiso 1 1 calc R U . . .
H5B H 0.072462 -0.132929 0.448041 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3307(6) 0.9384(5) 0.1457(2) 0.0476(12) Uani 1 1 d . . . . .
H13A H 0.347147 0.849741 0.132881 0.057 Uiso 1 1 calc R U . . .
H13B H 0.396330 0.996345 0.130902 0.057 Uiso 1 1 calc R U . . .
C1 C 0.4100(5) -0.1587(5) 0.4510(2) 0.0492(12) Uani 1 1 d . . . . .
H1A H 0.475255 -0.125914 0.426782 0.059 Uiso 1 1 calc R U . . .
H1B H 0.435377 -0.123981 0.489525 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1670(6) -0.3104(5) 0.4646(2) 0.0513(12) Uani 1 1 d . . . . .
H4A H 0.140552 -0.343074 0.425896 0.062 Uiso 1 1 calc R U . . .
H4B H 0.101130 -0.343082 0.488667 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0838(6) 0.8942(7) 0.1456(2) 0.0627(15) Uani 1 1 d . . . . .
H15A H 0.095823 0.803476 0.134398 0.075 Uiso 1 1 calc R U . . .
H15B H -0.007898 0.921680 0.130123 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3518(6) 0.9426(5) 0.2105(2) 0.0482(12) Uani 1 1 d . . . . .
H12A H 0.441599 0.907574 0.224434 0.058 Uiso 1 1 calc R U . . .
H12B H 0.348810 1.033329 0.223187 0.058 Uiso 1 1 calc R U . . .
C16 C 0.1016(6) 0.9047(6) 0.2108(2) 0.0619(15) Uani 1 1 d . . . . .
H16A H 0.084793 0.994619 0.221838 0.074 Uiso 1 1 calc R U . . .
H16B H 0.035380 0.848422 0.226041 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3084(6) -0.3628(5) 0.4872(2) 0.0548(13) Uani 1 1 d . . . . .
H3A H 0.308560 -0.458002 0.484359 0.066 Uiso 1 1 calc R U . . .
H3B H 0.330681 -0.339310 0.527491 0.066 Uiso 1 1 calc R U . . .
C14 C 0.1876(6) 0.9800(6) 0.1216(2) 0.0527(13) Uani 1 1 d . . . . .
H14A H 0.173198 1.071164 0.131627 0.063 Uiso 1 1 calc R U . . .
H14B H 0.176141 0.972974 0.080007 0.063 Uiso 1 1 calc R U . . .
Cl4A Cl 0.0546(6) 0.0574(6) 0.6584(3) 0.088(2) Uani 0.5 1 d D . P A 2
Cl4B Cl 0.0579(6) 0.1423(7) 0.6631(3) 0.102(2) Uani 0.5 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 Cl4B 2.244(5) . ?
Zn1 Cl1 2.2518(15) . ?
Zn1 Cl4A 2.273(5) . ?
Zn1 Cl2 2.2903(13) . ?
Zn1 Cl3 2.3016(18) . ?
O2 C11 1.228(5) . ?
O1 C6 1.218(5) . ?
N1 N2 1.416(5) . ?
N1 C1 1.508(6) . ?
N1 C5 1.513(6) . ?
N1 H1 0.9800 . ?
N3 C11 1.363(5) . ?
N3 N4 1.409(5) . ?
N3 H3 0.8600 . ?
N4 C12 1.504(6) . ?
N4 C16 1.508(7) . ?
N4 H4 0.9800 . ?
N2 C6 1.353(6) . ?
N2 H2 0.8600 . ?
C6 C7 1.463(6) . ?
C11 C10 1.457(6) . ?
C9 C10 1.325(6) . ?
C9 C8 1.442(6) . ?
C9 H9 0.9300 . ?
C8 C7 1.333(6) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C2 C1 1.496(7) . ?
C2 C3 1.526(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C10 H10 0.9300 . ?
C5 C4 1.500(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C13 C12 1.507(6) . ?
C13 C14 1.509(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C4 C3 1.520(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C15 C14 1.506(8) . ?
C15 C16 1.517(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 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
Cl4B Zn1 Cl1 104.0(2) . . ?
Cl1 Zn1 Cl4A 117.56(19) . . ?
Cl4B Zn1 Cl2 107.75(17) . . ?
Cl1 Zn1 Cl2 111.78(6) . . ?
Cl4A Zn1 Cl2 114.15(17) . . ?
Cl4B Zn1 Cl3 120.9(2) . . ?
Cl1 Zn1 Cl3 104.14(6) . . ?
Cl4A Zn1 Cl3 99.26(18) . . ?
Cl2 Zn1 Cl3 108.16(5) . . ?
N2 N1 C1 110.8(4) . . ?
N2 N1 C5 110.7(4) . . ?
C1 N1 C5 111.0(4) . . ?
N2 N1 H1 108.0 . . ?
C1 N1 H1 108.0 . . ?
C5 N1 H1 108.0 . . ?
C11 N3 N4 116.4(4) . . ?
C11 N3 H3 121.8 . . ?
N4 N3 H3 121.8 . . ?
N3 N4 C12 113.2(4) . . ?
N3 N4 C16 112.8(4) . . ?
C12 N4 C16 111.8(4) . . ?
N3 N4 H4 106.1 . . ?
C12 N4 H4 106.1 . . ?
C16 N4 H4 106.1 . . ?
C6 N2 N1 118.7(4) . . ?
C6 N2 H2 120.6 . . ?
N1 N2 H2 120.6 . . ?
O1 C6 N2 120.7(4) . . ?
O1 C6 C7 124.5(4) . . ?
N2 C6 C7 114.9(4) . . ?
O2 C11 N3 119.7(4) . . ?
O2 C11 C10 123.9(4) . . ?
N3 C11 C10 116.4(4) . . ?
C10 C9 C8 125.2(4) . . ?
C10 C9 H9 117.4 . . ?
C8 C9 H9 117.4 . . ?
C7 C8 C9 123.5(4) . . ?
C7 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C1 C2 C3 111.5(4) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C4 C5 N1 109.4(4) . . ?
C4 C5 H5A 109.8 . . ?
N1 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
N1 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C12 C13 C14 111.6(4) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C2 C1 N1 111.1(4) . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C5 C4 C3 112.0(5) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C14 C15 C16 109.8(5) . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N4 C12 C13 111.7(4) . . ?
N4 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N4 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N4 C16 C15 110.6(4) . . ?
N4 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C4 C3 C2 110.5(4) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C15 C14 C13 110.2(4) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?

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
C11 N3 N4 C12 131.3(4) . . . . ?
C11 N3 N4 C16 -100.5(5) . . . . ?
C1 N1 N2 C6 98.6(5) . . . . ?
C5 N1 N2 C6 -137.8(5) . . . . ?
N1 N2 C6 O1 0.5(7) . . . . ?
N1 N2 C6 C7 -179.4(4) . . . . ?
N4 N3 C11 O2 -0.3(7) . . . . ?
N4 N3 C11 C10 179.3(4) . . . . ?
C10 C9 C8 C7 -176.1(5) . . . . ?
C9 C8 C7 C6 176.8(5) . . . . ?
O1 C6 C7 C8 -2.4(8) . . . . ?
N2 C6 C7 C8 177.5(5) . . . . ?
C8 C9 C10 C11 175.9(5) . . . . ?
O2 C11 C10 C9 -0.2(8) . . . . ?
N3 C11 C10 C9 -179.9(5) . . . . ?
N2 N1 C5 C4 178.3(4) . . . . ?
C1 N1 C5 C4 -58.2(5) . . . . ?
C3 C2 C1 N1 -55.2(6) . . . . ?
N2 N1 C1 C2 -178.6(4) . . . . ?
C5 N1 C1 C2 57.8(5) . . . . ?
N1 C5 C4 C3 57.3(5) . . . . ?
N3 N4 C12 C13 75.9(5) . . . . ?
C16 N4 C12 C13 -52.8(6) . . . . ?
C14 C13 C12 N4 53.7(6) . . . . ?
N3 N4 C16 C15 -73.6(6) . . . . ?
C12 N4 C16 C15 55.3(6) . . . . ?
C14 C15 C16 N4 -58.5(7) . . . . ?
C5 C4 C3 C2 -55.1(6) . . . . ?
C1 C2 C3 C4 53.5(6) . . . . ?
C16 C15 C14 C13 59.1(6) . . . . ?
C12 C13 C14 C15 -57.1(6) . . . . ?

_refine_diff_density_max         1.412
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.103



