# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1862207'
loop_
_audit_author_name
_audit_author_address
'Yu-Wei Zhang'
;Southeast University
China
;
#Added by publCIF



_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  ?

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H26 Cl6 N2 Zn'
_chemical_formula_weight         452.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.5577(7)
_cell_length_b                   18.3997(4)
_cell_length_c                   18.1621(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.376(2)
_cell_angle_gamma                90.00
_cell_volume                     8199.6(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    288(2)
_cell_measurement_reflns_used    20110
_cell_measurement_theta_min      2.4690
_cell_measurement_theta_max      31.8500

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3712.0
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      288(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61763
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14440
_reflns_number_gt                10676
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0575P)²+5.2120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14425
_refine_ls_number_parameters     697
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.137
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.250168(17) 0.50486(2) 0.00952(2) 0.04040(12) Uani 1 1 d . . .
Cl2 Cl 0.20002(4) 0.40232(5) 0.01513(6) 0.0605(3) Uani 1 1 d . . .
Cl4 Cl 0.29883(5) 0.50697(6) -0.09352(6) 0.0627(3) Uani 1 1 d . . .
Cl3 Cl 0.19446(5) 0.60243(6) 0.00625(7) 0.0696(3) Uani 1 1 d . . .
Zn2 Zn 0.248584(17) 0.50366(2) 0.50815(2) 0.04112(12) Uani 1 1 d . . .
Cl7 Cl 0.29853(5) 0.40074(5) 0.51646(7) 0.0642(3) Uani 1 1 d . . .
Cl6 Cl 0.19500(5) 0.50733(6) 0.40428(6) 0.0632(3) Uani 1 1 d . . .
Zn3 Zn 0.48639(2) 0.25174(2) 0.27403(2) 0.04941(13) Uani 1 1 d . . .
Cl10 Cl 0.49981(5) 0.15034(6) 0.34451(7) 0.0697(3) Uani 1 1 d . . .
Zn4 Zn 0.014617(19) 0.27020(2) 0.74545(2) 0.04668(12) Uani 1 1 d . . .
Cl14 Cl 0.00484(5) 0.34115(7) 0.64347(6) 0.0699(3) Uani 1 1 d . . .
Cl9 Cl 0.40043(5) 0.24726(6) 0.22577(7) 0.0731(3) Uani 1 1 d . . .
Cl1 Cl 0.30761(5) 0.51092(7) 0.10888(6) 0.0747(3) Uani 1 1 d . . .
Cl15 Cl 0.10028(5) 0.22524(7) 0.75226(7) 0.0738(3) Uani 1 1 d . . .
Cl8 Cl 0.30436(5) 0.60092(6) 0.50951(7) 0.0723(3) Uani 1 1 d . . .
Cl5 Cl 0.19625(6) 0.51102(8) 0.60645(7) 0.0811(4) Uani 1 1 d . . .
Cl13 Cl 0.00190(5) 0.34157(6) 0.84598(6) 0.0689(3) Uani 1 1 d . . .
Cl19 Cl 0.46567(5) 0.42474(7) 0.54765(6) 0.0734(3) Uani 1 1 d . . .
Cl17 Cl 0.02520(5) 0.41345(6) 0.03471(6) 0.0711(3) Uani 1 1 d . . .
Cl21 Cl 0.52913(5) 0.96428(7) 0.41437(7) 0.0804(4) Uani 1 1 d . . .
Cl12 Cl 0.49784(6) 0.35067(6) 0.34789(7) 0.0779(4) Uani 1 1 d . . .
Cl20 Cl 0.30081(8) 0.76854(9) 0.69489(9) 0.1128(6) Uani 1 1 d . . .
Cl24 Cl 0.23037(6) 0.32733(7) 0.78626(10) 0.1002(5) Uani 1 1 d . . .
Cl23 Cl 0.20000(8) 0.77863(11) 0.82680(10) 0.1210(6) Uani 1 1 d . . .
Cl18 Cl 0.27365(7) 0.34198(8) 0.29264(12) 0.1135(6) Uani 1 1 d U . .
Cl16 Cl -0.04489(7) 0.17823(9) 0.74559(12) 0.1272(7) Uani 1 1 d . . .
Cl11 Cl 0.54614(9) 0.25368(14) 0.18454(11) 0.1566(10) Uani 1 1 d . . .
N3 N 0.37724(14) 0.50311(17) 0.71434(17) 0.0506(8) Uani 1 1 d . . .
N4 N 0.37161(13) 0.79449(17) 0.49971(18) 0.0507(8) Uani 1 1 d . . .
N6 N 0.86683(13) 0.69961(17) 0.50158(18) 0.0516(8) Uani 1 1 d . . .
N5 N 0.62557(14) 0.80608(16) 0.50473(18) 0.0511(8) Uani 1 1 d . . .
N8 N 0.12611(14) 0.49497(19) 0.80486(19) 0.0568(9) Uani 1 1 d U . .
N7 N 0.12159(14) 0.79519(18) 1.01713(19) 0.0565(9) Uani 1 1 d U . .
N1 N 0.11935(14) 0.50698(17) 0.19734(17) 0.0512(8) Uani 1 1 d . . .
C17 C 0.41308(18) 0.7350(2) 0.5046(3) 0.0617(11) Uani 1 1 d . . .
H17A H 0.4339 0.7353 0.4610 0.092 Uiso 1 1 calc R . .
H17B H 0.3950 0.6890 0.5087 0.092 Uiso 1 1 calc R . .
H17C H 0.4369 0.7425 0.5471 0.092 Uiso 1 1 calc R . .
N2 N 0.37399(16) 0.5135(2) 0.31512(19) 0.0661(8) Uani 1 1 d . . .
C14 C 0.40488(18) 0.4953(2) 0.6418(2) 0.0549(10) Uani 1 1 d . . .
H14A H 0.3777 0.5006 0.6018 0.066 Uiso 1 1 calc R . .
H14B H 0.4311 0.5343 0.6375 0.066 Uiso 1 1 calc R . .
C4 C 0.08852(17) 0.4938(2) 0.1252(2) 0.0517(10) Uani 1 1 d . . .
H4A H 0.0605 0.5307 0.1186 0.062 Uiso 1 1 calc R . .
H4B H 0.1134 0.4990 0.0854 0.062 Uiso 1 1 calc R . .
C22 C 0.66942(18) 0.7985(2) 0.4502(3) 0.0680(12) Uani 1 1 d . . .
H22A H 0.6884 0.7534 0.4585 0.102 Uiso 1 1 calc R . .
H22B H 0.6946 0.8382 0.4560 0.102 Uiso 1 1 calc R . .
H22C H 0.6533 0.7990 0.4011 0.102 Uiso 1 1 calc R . .
C37 C 0.08732(18) 0.4882(3) 0.7407(2) 0.0643(12) Uani 1 1 d . . .
H37A H 0.0642 0.4469 0.7472 0.096 Uiso 1 1 calc R . .
H37B H 0.1072 0.4821 0.6967 0.096 Uiso 1 1 calc R . .
H37C H 0.0654 0.5314 0.7365 0.096 Uiso 1 1 calc R . .
C11 C 0.4175(2) 0.5052(3) 0.7772(3) 0.0776(15) Uani 1 1 d . . .
H11A H 0.3992 0.5167 0.8215 0.116 Uiso 1 1 calc R . .
H11B H 0.4444 0.5416 0.7684 0.116 Uiso 1 1 calc R . .
H11C H 0.4348 0.4587 0.7825 0.116 Uiso 1 1 calc R . .
C16 C 0.4002(2) 0.8661(2) 0.5001(3) 0.0709(13) Uani 1 1 d . . .
H16A H 0.4221 0.8710 0.5449 0.106 Uiso 1 1 calc R . .
H16B H 0.3738 0.9046 0.4971 0.106 Uiso 1 1 calc R . .
H16C H 0.4231 0.8689 0.4586 0.106 Uiso 1 1 calc R . .
C24 C 0.59387(18) 0.8757(2) 0.4926(2) 0.0586(11) Uani 1 1 d . . .
H24A H 0.5666 0.8791 0.5297 0.070 Uiso 1 1 calc R . .
H24B H 0.6186 0.9165 0.4997 0.070 Uiso 1 1 calc R . .
C3 C 0.16491(18) 0.4533(3) 0.2101(2) 0.0679(12) Uani 1 1 d . . .
H3A H 0.1856 0.4660 0.2542 0.102 Uiso 1 1 calc R . .
H3B H 0.1882 0.4542 0.1690 0.102 Uiso 1 1 calc R . .
H3C H 0.1500 0.4054 0.2152 0.102 Uiso 1 1 calc R . .
C26 C 0.82613(18) 0.7058(3) 0.5591(2) 0.0640(11) Uani 1 1 d . . .
H26A H 0.8444 0.7066 0.6068 0.096 Uiso 1 1 calc R . .
H26B H 0.8018 0.6650 0.5558 0.096 Uiso 1 1 calc R . .
H26C H 0.8057 0.7499 0.5518 0.096 Uiso 1 1 calc R . .
C27 C 0.9053(2) 0.7620(2) 0.5058(3) 0.0775(15) Uani 1 1 d . . .
H27A H 0.8857 0.8062 0.4951 0.116 Uiso 1 1 calc R . .
H27B H 0.9329 0.7554 0.4705 0.116 Uiso 1 1 calc R . .
H27C H 0.9220 0.7647 0.5544 0.116 Uiso 1 1 calc R . .
C18 C 0.3377(2) 0.7871(3) 0.4298(3) 0.0740(13) Uani 1 1 d . . .
H18A H 0.3606 0.7919 0.3885 0.111 Uiso 1 1 calc R . .
H18B H 0.3104 0.8245 0.4277 0.111 Uiso 1 1 calc R . .
H18C H 0.3204 0.7403 0.4285 0.111 Uiso 1 1 calc R . .
C19 C 0.3311(2) 0.7869(3) 0.5598(3) 0.0738(13) Uani 1 1 d . . .
H19A H 0.3055 0.8269 0.5556 0.089 Uiso 1 1 calc R . .
H19B H 0.3107 0.7423 0.5517 0.089 Uiso 1 1 calc R . .
C36 C 0.16076(19) 0.5600(3) 0.7972(3) 0.0735(13) Uani 1 1 d . . .
H36A H 0.1382 0.6026 0.7947 0.110 Uiso 1 1 calc R . .
H36B H 0.1806 0.5561 0.7529 0.110 Uiso 1 1 calc R . .
H36C H 0.1859 0.5634 0.8389 0.110 Uiso 1 1 calc R . .
C28 C 0.8375(2) 0.7013(3) 0.4282(3) 0.0825(15) Uani 1 1 d . . .
H28A H 0.8148 0.6591 0.4228 0.124 Uiso 1 1 calc R . .
H28B H 0.8635 0.7016 0.3902 0.124 Uiso 1 1 calc R . .
H28C H 0.8154 0.7443 0.4244 0.124 Uiso 1 1 calc R . .
C32 C 0.0935(2) 0.8672(2) 1.0155(3) 0.0795(15) Uani 1 1 d . . .
H32A H 0.0732 0.8727 0.9695 0.119 Uiso 1 1 calc R . .
H32B H 0.1201 0.9053 1.0206 0.119 Uiso 1 1 calc R . .
H32C H 0.0691 0.8699 1.0554 0.119 Uiso 1 1 calc R . .
C6 C 0.40213(19) 0.5089(3) 0.3882(2) 0.0661(8) Uani 1 1 d . . .
H6A H 0.4236 0.4653 0.3911 0.099 Uiso 1 1 calc R . .
H6B H 0.3757 0.5081 0.4256 0.099 Uiso 1 1 calc R . .
H6C H 0.4255 0.5504 0.3954 0.099 Uiso 1 1 calc R . .
C34 C 0.1657(2) 0.7897(3) 0.9611(3) 0.0736(13) Uani 1 1 d U . .
H34A H 0.1920 0.8283 0.9703 0.088 Uiso 1 1 calc R . .
H34B H 0.1847 0.7438 0.9680 0.088 Uiso 1 1 calc R . .
C12 C 0.3372(2) 0.4438(3) 0.7241(3) 0.0767(14) Uani 1 1 d . . .
H12A H 0.3152 0.4549 0.7651 0.115 Uiso 1 1 calc R . .
H12B H 0.3562 0.3989 0.7332 0.115 Uiso 1 1 calc R . .
H12C H 0.3143 0.4393 0.6802 0.115 Uiso 1 1 calc R . .
C25 C 0.5664(2) 0.8817(3) 0.4190(3) 0.0773(14) Uani 1 1 d . . .
H25A H 0.5419 0.8409 0.4106 0.093 Uiso 1 1 calc R . .
H25B H 0.5932 0.8811 0.3813 0.093 Uiso 1 1 calc R . .
C33 C 0.0810(2) 0.7357(2) 1.0068(3) 0.0788(15) Uani 1 1 d . . .
H33A H 0.0574 0.7351 1.0478 0.118 Uiso 1 1 calc R . .
H33B H 0.0996 0.6900 1.0040 0.118 Uiso 1 1 calc R . .
H33C H 0.0596 0.7437 0.9621 0.118 Uiso 1 1 calc R . .
C13 C 0.3476(2) 0.5742(3) 0.7125(3) 0.0889(17) Uani 1 1 d . . .
H13A H 0.3208 0.5741 0.6726 0.133 Uiso 1 1 calc R . .
H13B H 0.3731 0.6129 0.7056 0.133 Uiso 1 1 calc R . .
H13C H 0.3300 0.5812 0.7582 0.133 Uiso 1 1 calc R . .
C31 C 0.1516(3) 0.7866(3) 1.0899(3) 0.0983(19) Uani 1 1 d . . .
H31A H 0.1263 0.7886 1.1287 0.147 Uiso 1 1 calc R . .
H31B H 0.1778 0.8251 1.0964 0.147 Uiso 1 1 calc R . .
H31C H 0.1701 0.7406 1.0914 0.147 Uiso 1 1 calc R . .
C5 C 0.0624(2) 0.4203(2) 0.1202(2) 0.0669(12) Uani 1 1 d . . .
H5A H 0.0381 0.4137 0.1604 0.080 Uiso 1 1 calc R . .
H5B H 0.0901 0.3828 0.1236 0.080 Uiso 1 1 calc R . .
C2 C 0.1432(2) 0.5817(3) 0.1955(3) 0.0882(16) Uani 1 1 d . . .
H2A H 0.1146 0.6166 0.1868 0.132 Uiso 1 1 calc R . .
H2B H 0.1685 0.5846 0.1568 0.132 Uiso 1 1 calc R . .
H2C H 0.1619 0.5919 0.2419 0.132 Uiso 1 1 calc R . .
C15 C 0.4334(2) 0.4243(2) 0.6334(2) 0.0692(13) Uani 1 1 d . . .
H15A H 0.4074 0.3847 0.6348 0.083 Uiso 1 1 calc R . .
H15B H 0.4603 0.4177 0.6735 0.083 Uiso 1 1 calc R . .
C23 C 0.6513(3) 0.8087(3) 0.5800(3) 0.101(2) Uani 1 1 d . . .
H23A H 0.6237 0.8146 0.6154 0.152 Uiso 1 1 calc R . .
H23B H 0.6762 0.8490 0.5836 0.152 Uiso 1 1 calc R . .
H23C H 0.6709 0.7643 0.5898 0.152 Uiso 1 1 calc R . .
C20 C 0.3553(3) 0.7860(4) 0.6345(3) 0.0992(18) Uani 1 1 d . . .
H20A H 0.3723 0.8324 0.6462 0.119 Uiso 1 1 calc R . .
H20B H 0.3828 0.7482 0.6394 0.119 Uiso 1 1 calc R . .
C8 C 0.4133(2) 0.5091(3) 0.2570(3) 0.0880(17) Uani 1 1 d . . .
H8A H 0.4312 0.4627 0.2593 0.132 Uiso 1 1 calc R . .
H8B H 0.4398 0.5471 0.2637 0.132 Uiso 1 1 calc R . .
H8C H 0.3946 0.5145 0.2098 0.132 Uiso 1 1 calc R . .
C38 C 0.0951(2) 0.5036(3) 0.8726(3) 0.0859(16) Uani 1 1 d . . .
H38A H 0.1200 0.5076 0.9145 0.129 Uiso 1 1 calc R . .
H38B H 0.0720 0.4620 0.8785 0.129 Uiso 1 1 calc R . .
H38C H 0.0731 0.5467 0.8687 0.129 Uiso 1 1 calc R . .
C21 C 0.5892(2) 0.7415(2) 0.4980(3) 0.0738(14) Uani 1 1 d . . .
H21A H 0.5741 0.7383 0.4485 0.111 Uiso 1 1 calc R . .
H21B H 0.5602 0.7463 0.5316 0.111 Uiso 1 1 calc R . .
H21C H 0.6098 0.6984 0.5096 0.111 Uiso 1 1 calc R . .
C35 C 0.1447(3) 0.7945(4) 0.8845(3) 0.1045(19) Uani 1 1 d . . .
H35A H 0.1294 0.8423 0.8749 0.125 Uiso 1 1 calc R . .
H35B H 0.1164 0.7586 0.8752 0.125 Uiso 1 1 calc R . .
C39 C 0.1584(3) 0.4254(4) 0.8211(4) 0.142(2) Uani 1 1 d DU . .
H39A H 0.1854 0.4354 0.8603 0.170 Uiso 1 1 calc R . .
H39B H 0.1337 0.3890 0.8393 0.170 Uiso 1 1 calc R . .
C1 C 0.08225(19) 0.5033(3) 0.2602(2) 0.0643(12) Uani 1 1 d . . .
H1A H 0.1021 0.5158 0.3050 0.097 Uiso 1 1 calc R . .
H1B H 0.0680 0.4550 0.2641 0.097 Uiso 1 1 calc R . .
H1C H 0.0527 0.5369 0.2519 0.097 Uiso 1 1 calc R . .
C7 C 0.3440(3) 0.5835(4) 0.3076(3) 0.115(2) Uani 1 1 d . . .
H7A H 0.3688 0.6231 0.3174 0.173 Uiso 1 1 calc R . .
H7B H 0.3155 0.5848 0.3422 0.173 Uiso 1 1 calc R . .
H7C H 0.3285 0.5878 0.2585 0.173 Uiso 1 1 calc R . .
C9 C 0.3262(3) 0.4653(4) 0.3067(4) 0.151(3) Uani 1 1 d D . .
H9A H 0.3014 0.4782 0.3448 0.181 Uiso 1 1 calc R . .
H9B H 0.3078 0.4768 0.2598 0.181 Uiso 1 1 calc R . .
C40 C 0.1849(3) 0.3961(4) 0.7614(4) 0.142(2) Uani 1 1 d D . .
H40A H 0.2044 0.4345 0.7372 0.170 Uiso 1 1 calc R . .
H40B H 0.1578 0.3770 0.7261 0.170 Uiso 1 1 calc R . .
C10 C 0.3330(4) 0.3913(4) 0.3093(6) 0.176(4) Uani 1 1 d DU . .
H10A H 0.3484 0.3782 0.3575 0.211 Uiso 1 1 calc R . .
H10B H 0.3592 0.3775 0.2732 0.211 Uiso 1 1 calc R . .
Cl25 Cl 0.96787(6) 0.53827(7) 0.57513(8) 0.0843(4) Uani 1 1 d . . .
C41 C 0.89839(19) 0.6287(2) 0.5071(2) 0.0620(11) Uani 1 1 d . . .
H41A H 0.8731 0.5885 0.5006 0.074 Uiso 1 1 calc R . .
H41B H 0.9236 0.6267 0.4674 0.074 Uiso 1 1 calc R . .
C44 C 0.9295(2) 0.6198(3) 0.5785(3) 0.0870(16) Uani 1 1 d . . .
H44A H 0.9046 0.6175 0.6186 0.104 Uiso 1 1 calc R . .
H44B H 0.9536 0.6609 0.5871 0.104 Uiso 1 1 calc R . .


_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 2.2468(11) . ?
Zn1 Cl3 2.2565(11) . ?
Zn1 Cl2 2.2577(10) . ?
Zn1 Cl4 2.2622(11) . ?
Zn2 Cl5 2.2467(12) . ?
Zn2 Cl8 2.2531(11) . ?
Zn2 Cl6 2.2559(11) . ?
Zn2 Cl7 2.2578(11) . ?
Zn3 Cl11 2.2347(16) . ?
Zn3 Cl9 2.2535(13) . ?
Zn3 Cl12 2.2716(12) . ?
Zn3 Cl10 2.2788(11) . ?
Zn4 Cl16 2.2358(13) . ?
Zn4 Cl15 2.2590(13) . ?
Zn4 Cl14 2.2706(11) . ?
Zn4 Cl13 2.2810(11) . ?
Cl19 C15 1.777(4) . ?
Cl17 C5 1.773(4) . ?
Cl21 C25 1.774(4) . ?
Cl20 C20 1.795(6) . ?
Cl24 C40 1.735(6) . ?
Cl23 C35 1.773(6) . ?
Cl18 C10 1.733(8) . ?
N3 C11 1.479(5) . ?
N3 C12 1.484(5) . ?
N3 C13 1.496(6) . ?
N3 C14 1.515(5) . ?
N4 C16 1.494(5) . ?
N4 C18 1.495(5) . ?
N4 C17 1.495(5) . ?
N4 C19 1.512(6) . ?
N6 C26 1.479(5) . ?
N6 C27 1.486(5) . ?
N6 C28 1.487(6) . ?
N6 C41 1.518(5) . ?
N5 C23 1.483(6) . ?
N5 C21 1.488(5) . ?
N5 C22 1.499(6) . ?
N5 C24 1.510(5) . ?
N8 C37 1.480(5) . ?
N8 C36 1.478(6) . ?
N8 C38 1.483(6) . ?
N8 C39 1.529(7) . ?
N7 C33 1.488(6) . ?
N7 C32 1.494(5) . ?
N7 C31 1.495(6) . ?
N7 C34 1.520(6) . ?
N1 C1 1.491(5) . ?
N1 C2 1.496(5) . ?
N1 C3 1.503(5) . ?
N1 C4 1.505(5) . ?
N2 C8 1.462(6) . ?
N2 C9 1.475(7) . ?
N2 C6 1.473(5) . ?
N2 C7 1.486(7) . ?
C14 C15 1.492(6) . ?
C4 C5 1.498(6) . ?
C24 C25 1.477(6) . ?
C19 C20 1.459(7) . ?
C34 C35 1.467(7) . ?
C39 C40 1.397(7) . ?
C9 C10 1.373(7) . ?
Cl25 C44 1.774(5) . ?
C41 C44 1.488(7) . ?

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 Cl3 109.97(5) . . ?
Cl1 Zn1 Cl2 109.31(5) . . ?
Cl3 Zn1 Cl2 109.56(5) . . ?
Cl1 Zn1 Cl4 109.15(5) . . ?
Cl3 Zn1 Cl4 107.76(5) . . ?
Cl2 Zn1 Cl4 111.07(4) . . ?
Cl5 Zn2 Cl8 108.11(5) . . ?
Cl5 Zn2 Cl6 109.25(5) . . ?
Cl8 Zn2 Cl6 108.58(5) . . ?
Cl5 Zn2 Cl7 108.94(5) . . ?
Cl8 Zn2 Cl7 109.70(5) . . ?
Cl6 Zn2 Cl7 112.17(4) . . ?
Cl11 Zn3 Cl9 110.51(7) . . ?
Cl11 Zn3 Cl12 110.35(8) . . ?
Cl9 Zn3 Cl12 110.49(5) . . ?
Cl11 Zn3 Cl10 109.73(7) . . ?
Cl9 Zn3 Cl10 107.45(5) . . ?
Cl12 Zn3 Cl10 108.23(5) . . ?
Cl16 Zn4 Cl15 109.27(6) . . ?
Cl16 Zn4 Cl14 112.89(7) . . ?
Cl15 Zn4 Cl14 108.78(5) . . ?
Cl16 Zn4 Cl13 108.89(7) . . ?
Cl15 Zn4 Cl13 108.97(5) . . ?
Cl14 Zn4 Cl13 107.97(5) . . ?
C11 N3 C12 110.6(4) . . ?
C11 N3 C13 107.6(4) . . ?
C12 N3 C13 108.7(4) . . ?
C11 N3 C14 111.4(3) . . ?
C12 N3 C14 110.9(3) . . ?
C13 N3 C14 107.4(3) . . ?
C16 N4 C18 109.2(3) . . ?
C16 N4 C17 109.1(3) . . ?
C18 N4 C17 109.7(3) . . ?
C16 N4 C19 113.6(3) . . ?
C18 N4 C19 104.1(4) . . ?
C17 N4 C19 110.9(3) . . ?
C26 N6 C27 110.5(3) . . ?
C26 N6 C28 108.3(4) . . ?
C27 N6 C28 108.2(4) . . ?
C26 N6 C41 112.2(3) . . ?
C27 N6 C41 109.8(3) . . ?
C28 N6 C41 107.6(3) . . ?
C23 N5 C21 109.5(4) . . ?
C23 N5 C22 108.7(4) . . ?
C21 N5 C22 108.5(3) . . ?
C23 N5 C24 107.7(4) . . ?
C21 N5 C24 111.2(3) . . ?
C22 N5 C24 111.3(3) . . ?
C37 N8 C36 110.3(4) . . ?
C37 N8 C38 109.0(4) . . ?
C36 N8 C38 108.1(4) . . ?
C37 N8 C39 113.2(4) . . ?
C36 N8 C39 113.6(5) . . ?
C38 N8 C39 102.1(4) . . ?
C33 N7 C32 110.0(4) . . ?
C33 N7 C31 109.7(4) . . ?
C32 N7 C31 108.8(4) . . ?
C33 N7 C34 111.1(4) . . ?
C32 N7 C34 112.8(4) . . ?
C31 N7 C34 104.2(4) . . ?
C1 N1 C2 108.1(3) . . ?
C1 N1 C3 109.1(3) . . ?
C2 N1 C3 108.5(4) . . ?
C1 N1 C4 111.0(3) . . ?
C2 N1 C4 108.2(3) . . ?
C3 N1 C4 111.9(3) . . ?
C8 N2 C9 116.0(5) . . ?
C8 N2 C6 110.4(4) . . ?
C9 N2 C6 113.7(4) . . ?
C8 N2 C7 108.7(4) . . ?
C9 N2 C7 97.1(5) . . ?
C6 N2 C7 110.1(4) . . ?
C15 C14 N3 113.6(3) . . ?
C5 C4 N1 113.4(3) . . ?
C25 C24 N5 114.2(3) . . ?
C20 C19 N4 114.6(4) . . ?
C35 C34 N7 113.5(4) . . ?
C24 C25 Cl21 108.9(3) . . ?
C4 C5 Cl17 108.8(3) . . ?
C14 C15 Cl19 108.3(3) . . ?
C19 C20 Cl20 106.6(4) . . ?
C34 C35 Cl23 107.7(4) . . ?
C40 C39 N8 115.3(6) . . ?
C10 C9 N2 119.8(8) . . ?
C39 C40 Cl24 113.2(5) . . ?
C9 C10 Cl18 114.3(7) . . ?
C44 C41 N6 113.2(3) . . ?
C41 C44 Cl25 108.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1862208'
loop_
_audit_author_name
_audit_author_address
'Yu-Wei Zhang'
;Southeast University
China
;

_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H52 Cl12 N4 Zn2'
_chemical_formula_weight         904.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I41/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   12.7985(3)
_cell_length_b                   12.7985(3)
_cell_length_c                   25.8884(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4240.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    370(2)
_cell_measurement_reflns_used    2562
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      21.6430

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      370(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7976
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1868
_reflns_number_gt                1416
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1868
_refine_ls_number_parameters     75
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.2102
_refine_ls_R_factor_gt           0.2011
_refine_ls_wR_factor_ref         0.6065
_refine_ls_wR_factor_gt          0.4934
_refine_ls_goodness_of_fit_ref   1.1432
_refine_ls_restrained_S_all      1.1401
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 -0.2500 0.8750 0.0734(5) Uani 1 4 d SU . .
N1 N 0.1928(3) -0.0011(4) 0.80010(17) 0.689(2) Uani 1 1 d DU . .
C4 C 0.0972(3) -0.0128(6) 0.83306(17) 0.674(5) Uani 1 1 d DU . .
H4A H 0.0729 -0.0837 0.8314 0.809 Uiso 1 1 d R . .
H4B H 0.0444 0.0307 0.8179 0.809 Uiso 1 1 d R . .
C5 C 0.120(2) 0.0175(5) 0.8879(3) 0.688(15) Uani 1 1 d DU . .
H5A H 0.1883 -0.0053 0.8977 0.825 Uiso 1 1 d R . .
H5B H 0.0715 -0.0256 0.9068 0.825 Uiso 1 1 d R . .
Cl1 Cl 0.0946(3) -0.1432(3) 0.92583(13) 0.1585(14) Uani 1 1 d DU . .
C2 C 0.2286(5) -0.1043(3) 0.7793(2) 0.682(6) Uani 1 1 d DU . .
H2A H 0.2909 -0.0946 0.7593 1.023 Uiso 1 1 calc R . .
H2B H 0.1749 -0.1336 0.7579 1.023 Uiso 1 1 calc R . .
H2C H 0.2428 -0.1509 0.8075 1.023 Uiso 1 1 calc R . .
C1 C 0.2818(3) 0.0450(5) 0.8300(2) 0.689(2) Uani 1 1 d DU . .
H1A H 0.3361 0.0658 0.8066 1.033 Uiso 1 1 calc R . .
H1B H 0.3086 -0.0060 0.8537 1.033 Uiso 1 1 calc R . .
H1C H 0.2577 0.1050 0.8489 1.033 Uiso 1 1 calc R . .
C3 C 0.1725(6) 0.0690(4) 0.75481(17) 0.690(5) Uani 1 1 d DU . .
H3A H 0.2349 0.0749 0.7344 1.035 Uiso 1 1 calc R . .
H3B H 0.1523 0.1369 0.7669 1.035 Uiso 1 1 calc R . .
H3C H 0.1174 0.0401 0.7341 1.035 Uiso 1 1 calc R . .
Cl2 Cl 0.103(3) 0.1474(11) 0.9125(6) 0.689(2) Uani 1 1 d D . .
Zn2 Zn 0.5000 0.2500 0.8750 0.1640(16) Uani 1 4 d SDU . .
Cl3 Cl 0.4588(8) 0.2179(11) 0.8036(3) 0.532(6) Uani 1 1 d DU . .


_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 2.250(3) . ?
Zn1 Cl1 2.250(3) 16_557 ?
Zn1 Cl1 2.250(3) 6_444 ?
Zn1 Cl1 2.250(3) 11_657 ?
N1 C2 1.498(5) . ?
N1 C3 1.499(5) . ?
N1 C4 1.499(5) . ?
N1 C1 1.499(6) . ?
C4 C5 1.500(10) . ?
Zn2 Cl3 1.965(7) . ?
Zn2 Cl3 1.965(7) 16_657 ?
Zn2 Cl3 1.965(7) 11_667 ?
Zn2 Cl3 1.965(7) 6_554 ?
Cl3 Cl3 1.34(2) 6_554 ?

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 Cl1 110.00(9) . 16_557 ?
Cl1 Zn1 Cl1 108.43(18) . 6_444 ?
Cl1 Zn1 Cl1 110.00(9) 16_557 6_444 ?
Cl1 Zn1 Cl1 110.00(9) . 11_657 ?
Cl1 Zn1 Cl1 108.43(18) 16_557 11_657 ?
Cl1 Zn1 Cl1 110.00(9) 6_444 11_657 ?
C2 N1 C3 107.5(4) . . ?
C2 N1 C4 111.4(4) . . ?
C3 N1 C4 111.4(4) . . ?
C2 N1 C1 107.5(4) . . ?
C3 N1 C1 107.4(4) . . ?
C4 N1 C1 111.5(4) . . ?
N1 C4 C5 110.9(11) . . ?
Cl3 Zn2 Cl3 152.2(5) . 16_657 ?
Cl3 Zn2 Cl3 152.2(5) . 11_667 ?
Cl3 Zn2 Cl3 39.7(7) 16_657 11_667 ?
Cl3 Zn2 Cl3 39.7(7) . 6_554 ?
Cl3 Zn2 Cl3 152.2(5) 16_657 6_554 ?
Cl3 Zn2 Cl3 152.2(5) 11_667 6_554 ?
Cl3 Cl3 Zn2 70.1(3) 6_554 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.534
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.388



# start Validation Reply Form

_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.61 Report.  
RESPONSE: The high temperature resulted in poor quality of the crystal date.
;
_vrf_PLAT082_1                   
;
PROBLEM: High R1 Value ..................................       0.20 Report.  
RESPONSE: The high temperature resulted in poor quality of the crystal date.
;
_vrf_PLAT250_1                   
;
PROBLEM:  Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.1 Note. 
RESPONSE: There is a large amount of disorder in the structure. 
;
# end Validation Reply Form
