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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_exp_6268
_database_code_depnum_ccdc_archive 'CCDC 2241401'
loop_
_audit_author_name
_audit_author_address
'Xiao Han'
;Nankai University
China
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-02-04
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        R-MP-ZnCl
_chemical_formula_moiety         '2(Cl4 Zn), 2(C5 H14 N2)'
_chemical_formula_sum            'C10 H28 Cl8 N4 Zn2'
_chemical_formula_weight         618.70
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6505(4)
_cell_length_b                   12.1341(4)
_cell_length_c                   16.4837(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.02(3)
_cell_angle_gamma                90
_cell_volume                     2330.27(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14926
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.2680
_cell_measurement_theta_min      3.8210
_shelx_estimated_absorpt_T_max   0.587
_shelx_estimated_absorpt_T_min   0.382
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28131
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.206
_diffrn_reflns_theta_min         3.497
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  55.00   0.50    2.98    --   -0.30  73.00 -47.00   70
  2  ω     33.00  58.00   0.50    2.98    --   -0.30  51.00 165.00   50
  3  ω      7.00  87.00   0.50    2.98    --   -0.30  38.00  30.00  160
  4  ω    -13.00  89.00   0.50    2.98    --   -0.30  38.00 -90.00  204
  5  ω      3.00  47.00   0.50    2.98    --   -0.30  77.00   0.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0580003000
_diffrn_orient_matrix_UB_12      0.0177744000
_diffrn_orient_matrix_UB_13      -0.0012008000
_diffrn_orient_matrix_UB_21      0.0136191000
_diffrn_orient_matrix_UB_22      0.0440008000
_diffrn_orient_matrix_UB_23      0.0267351000
_diffrn_orient_matrix_UB_31      0.0125154000
_diffrn_orient_matrix_UB_32      0.0341078000
_diffrn_orient_matrix_UB_33      -0.0337130000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.877
_reflns_Friedel_fraction_max     0.704
_reflns_number_gt                11147
_reflns_number_total             12085
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 4352 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         12085
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C7(H7), C2(H2), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N6(H6D,H6E), N4(H4A,H4B), N8(H8C,H8D), N1(H1A,H1B), N2(H2A,H2B),
 N5(H5A,H5B), N7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C10(H10A,H10B), C012(H01A,H01B), C3(H3C,H3D),
 C12(H12A,H12B), C8(H8A,H8B), C4(H4C,H4D), C9(H9A,H9B)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C16(H16A,H16B,H16C), C1(H1C,H1D,H1E), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45884(3) 0.76225(3) 0.23457(2) 0.01124(7) Uani 1 1 d . . . . .
Zn4 Zn 0.04671(3) 0.06365(3) -0.00215(2) 0.01124(7) Uani 1 1 d . . . . .
Zn2 Zn 0.55305(3) 0.25422(3) 0.26193(2) 0.01098(7) Uani 1 1 d . . . . .
Zn3 Zn 0.03517(3) 0.00626(3) 0.50674(2) 0.01200(7) Uani 1 1 d . . . . .
Cl8 Cl 0.65866(6) 0.09890(6) 0.25247(5) 0.01369(14) Uani 1 1 d . . . . .
Cl4 Cl 0.34705(7) 0.61035(6) 0.23681(5) 0.01495(15) Uani 1 1 d . . . . .
Cl6 Cl 0.63704(6) 0.42163(6) 0.25333(5) 0.01366(14) Uani 1 1 d . . . . .
Cl16 Cl 0.13748(6) -0.10115(6) 0.00172(5) 0.01400(15) Uani 1 1 d . . . . .
Cl13 Cl -0.07506(6) 0.06268(7) -0.11141(4) 0.01253(13) Uani 1 1 d . . . . .
Cl10 Cl 0.13449(7) 0.16637(6) 0.51523(5) 0.01647(15) Uani 1 1 d . . . . .
Cl1 Cl 0.56849(6) 0.75706(6) 0.11932(4) 0.01415(13) Uani 1 1 d . . . . .
Cl14 Cl 0.15744(7) 0.21485(6) -0.00694(5) 0.01578(15) Uani 1 1 d . . . . .
Cl11 Cl -0.08142(6) -0.00471(6) 0.61735(4) 0.01426(14) Uani 1 1 d . . . . .
Cl7 Cl 0.46902(6) 0.25011(6) 0.38745(4) 0.01373(13) Uani 1 1 d . . . . .
Cl2 Cl 0.36732(7) 0.92534(6) 0.24205(5) 0.01626(15) Uani 1 1 d . . . . .
Cl15 Cl -0.06834(6) 0.06921(6) 0.11015(4) 0.01279(13) Uani 1 1 d . . . . .
Cl5 Cl 0.42003(6) 0.25229(6) 0.16105(4) 0.01286(12) Uani 1 1 d . . . . .
Cl3 Cl 0.58151(6) 0.75264(6) 0.34179(4) 0.01298(12) Uani 1 1 d . . . . .
Cl9 Cl -0.07406(7) 0.01772(6) 0.38993(5) 0.01370(14) Uani 1 1 d . . . . .
Cl12 Cl 0.14585(7) -0.14360(7) 0.49717(5) 0.01943(16) Uani 1 1 d . . . . .
N3 N 0.0158(2) 0.3143(2) 0.83880(16) 0.0123(5) Uani 1 1 d . . . . .
H3A H 0.013558 0.361555 0.881654 0.015 Uiso 1 1 calc R U . . .
H3B H 0.018180 0.244404 0.858704 0.015 Uiso 1 1 calc R U . . .
N6 N 0.4734(2) 0.5172(2) -0.08466(16) 0.0118(5) Uani 1 1 d . . . . .
H6D H 0.474655 0.446320 -0.102658 0.014 Uiso 1 1 calc R U . . .
H6E H 0.474549 0.562011 -0.128923 0.014 Uiso 1 1 calc R U . . .
N4 N 0.0187(2) 0.2724(2) 0.66803(15) 0.0120(5) Uani 1 1 d . . . . .
H4A H 0.016184 0.341257 0.646257 0.014 Uiso 1 1 calc R U . . .
H4B H 0.020576 0.223353 0.626274 0.014 Uiso 1 1 calc R U . . .
N8 N 0.0071(2) 0.3123(2) 0.15931(16) 0.0120(5) Uani 1 1 d . . . . .
H8C H 0.020408 0.362931 0.119651 0.014 Uiso 1 1 calc R U . . .
H8D H -0.020154 0.250048 0.135363 0.014 Uiso 1 1 calc R U . . .
N1 N 0.5151(2) 1.0122(2) 0.59002(16) 0.0117(5) Uani 1 1 d . . . . .
H1A H 0.507768 0.942167 0.609122 0.014 Uiso 1 1 calc R U . . .
H1B H 0.511688 1.058525 0.633352 0.014 Uiso 1 1 calc R U . . .
N2 N 0.5353(2) 0.9879(2) 0.41775(16) 0.0138(5) Uani 1 1 d . . . . .
H2A H 0.540886 1.060208 0.403590 0.017 Uiso 1 1 calc R U . . .
H2B H 0.539331 0.946878 0.371634 0.017 Uiso 1 1 calc R U . . .
N5 N 0.4712(2) 0.4914(2) 0.08821(16) 0.0133(5) Uani 1 1 d . . . . .
H5A H 0.470291 0.563021 0.104625 0.016 Uiso 1 1 calc R U . . .
H5B H 0.470717 0.448188 0.133318 0.016 Uiso 1 1 calc R U . . .
N7 N 0.0115(2) 0.2517(2) 0.32786(14) 0.0108(5) Uani 1 1 d . . . . .
H7A H -0.001272 0.202507 0.368538 0.013 Uiso 1 1 calc R U . . .
H7B H 0.040788 0.314222 0.350239 0.013 Uiso 1 1 calc R U . . .
C14 C -0.0997(3) 0.2778(3) 0.28664(19) 0.0145(6) Uani 1 1 d . . . . .
H14A H -0.153086 0.311791 0.326086 0.017 Uiso 1 1 calc R U . . .
H14B H -0.135057 0.208886 0.266487 0.017 Uiso 1 1 calc R U . . .
C15 C -0.0806(3) 0.3560(3) 0.2163(2) 0.0155(6) Uani 1 1 d . . . . .
H15A H -0.153840 0.367087 0.187000 0.019 Uiso 1 1 calc R U . . .
H15B H -0.055130 0.428448 0.237373 0.019 Uiso 1 1 calc R U . . .
C20 C 0.3625(3) 0.5363(2) -0.0388(2) 0.0114(6) Uani 1 1 d . . . . .
H20 H 0.298379 0.507366 -0.072964 0.014 Uiso 1 1 calc R U . . .
C7 C 0.1280(2) 0.2610(3) 0.71657(17) 0.0120(5) Uani 1 1 d . . . . .
H7 H 0.192591 0.287758 0.681837 0.014 Uiso 1 1 calc R U . . .
C17 C 0.3657(3) 0.4684(2) 0.03909(19) 0.0137(6) Uani 1 1 d . . . . .
H17A H 0.296861 0.485419 0.072026 0.016 Uiso 1 1 calc R U . . .
H17B H 0.363326 0.389086 0.025146 0.016 Uiso 1 1 calc R U . . .
C18 C 0.5782(3) 0.4702(2) 0.04145(19) 0.0138(6) Uani 1 1 d . . . . .
H18A H 0.583114 0.390934 0.027748 0.017 Uiso 1 1 calc R U . . .
H18B H 0.645690 0.489497 0.075044 0.017 Uiso 1 1 calc R U . . .
C19 C 0.5793(3) 0.5378(2) -0.0356(2) 0.0126(7) Uani 1 1 d . . . . .
H19A H 0.583991 0.617091 -0.021750 0.015 Uiso 1 1 calc R U . . .
H19B H 0.647835 0.518548 -0.068135 0.015 Uiso 1 1 calc R U . . .
C10 C -0.0883(2) 0.2537(3) 0.71607(17) 0.0133(5) Uani 1 1 d . . . . .
H10A H -0.091468 0.175923 0.734106 0.016 Uiso 1 1 calc R U . . .
H10B H -0.156169 0.268093 0.681539 0.016 Uiso 1 1 calc R U . . .
C6 C 0.1529(3) 0.1417(2) 0.73826(19) 0.0145(6) Uani 1 1 d . . . . .
H6A H 0.092531 0.113987 0.774318 0.022 Uiso 1 1 calc R U . . .
H6B H 0.227242 0.137026 0.765801 0.022 Uiso 1 1 calc R U . . .
H6C H 0.154837 0.097205 0.688681 0.022 Uiso 1 1 calc R U . . .
C012 C 0.4158(3) 1.0362(2) 0.5355(2) 0.0138(7) Uani 1 1 d . . . . .
H01A H 0.415362 1.115580 0.521561 0.017 Uiso 1 1 calc R U . . .
H01B H 0.343259 1.019078 0.564083 0.017 Uiso 1 1 calc R U . . .
C3 C 0.6329(3) 0.9582(3) 0.4725(2) 0.0170(6) Uani 1 1 d . . . . .
H3C H 0.706220 0.972017 0.443836 0.020 Uiso 1 1 calc R U . . .
H3D H 0.628935 0.878589 0.485233 0.020 Uiso 1 1 calc R U . . .
C12 C 0.1170(3) 0.2868(3) 0.20155(19) 0.0140(6) Uani 1 1 d . . . . .
H12A H 0.149895 0.355349 0.224334 0.017 Uiso 1 1 calc R U . . .
H12B H 0.172648 0.256009 0.162254 0.017 Uiso 1 1 calc R U . . .
C16 C 0.3412(3) 0.6581(2) -0.02549(19) 0.0146(6) Uani 1 1 d . . . . .
H16A H 0.402931 0.688863 0.007981 0.022 Uiso 1 1 calc R U . . .
H16B H 0.267517 0.668203 0.002144 0.022 Uiso 1 1 calc R U . . .
H16C H 0.339506 0.695949 -0.077978 0.022 Uiso 1 1 calc R U . . .
C8 C 0.1215(3) 0.3357(2) 0.79021(19) 0.0125(6) Uani 1 1 d . . . . .
H8A H 0.189899 0.323712 0.824694 0.015 Uiso 1 1 calc R U . . .
H8B H 0.121872 0.413577 0.772236 0.015 Uiso 1 1 calc R U . . .
C4 C 0.4232(3) 0.9683(3) 0.45822(19) 0.0148(6) Uani 1 1 d . . . . .
H4C H 0.415258 0.889059 0.471431 0.018 Uiso 1 1 calc R U . . .
H4D H 0.359929 0.988981 0.421169 0.018 Uiso 1 1 calc R U . . .
C9 C -0.0909(3) 0.3285(3) 0.78879(19) 0.0141(6) Uani 1 1 d . . . . .
H9A H -0.097015 0.406069 0.770639 0.017 Uiso 1 1 calc R U . . .
H9B H -0.159154 0.311396 0.822298 0.017 Uiso 1 1 calc R U . . .
C2 C 0.6314(3) 1.0236(3) 0.5510(2) 0.0144(6) Uani 1 1 d . . . . .
H2 H 0.688654 0.988989 0.588339 0.017 Uiso 1 1 calc R U . . .
C13 C 0.0965(3) 0.2045(3) 0.26918(19) 0.0135(6) Uani 1 1 d . . . . .
H13 H 0.062954 0.136037 0.245064 0.016 Uiso 1 1 calc R U . . .
C1 C 0.6654(3) 1.1433(2) 0.5405(2) 0.0169(6) Uani 1 1 d . . . . .
H1C H 0.611487 1.179525 0.503431 0.025 Uiso 1 1 calc R U . . .
H1D H 0.743130 1.147422 0.517926 0.025 Uiso 1 1 calc R U . . .
H1E H 0.663594 1.180436 0.593258 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2069(3) 0.1742(3) 0.3122(2) 0.0250(8) Uani 1 1 d . . . . .
H11A H 0.240393 0.240355 0.336780 0.037 Uiso 1 1 calc R U . . .
H11B H 0.261098 0.142818 0.273090 0.037 Uiso 1 1 calc R U . . .
H11C H 0.190597 0.119869 0.354683 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl4 2.2572(8) . ?
Zn1 Cl1 2.2902(7) . ?
Zn1 Cl2 2.2513(8) . ?
Zn1 Cl3 2.2759(7) . ?
Zn4 Cl16 2.2630(8) . ?
Zn4 Cl13 2.2926(8) . ?
Zn4 Cl14 2.2443(8) . ?
Zn4 Cl15 2.2865(8) . ?
Zn2 Cl8 2.2562(8) . ?
Zn2 Cl6 2.2592(8) . ?
Zn2 Cl7 2.2895(7) . ?
Zn2 Cl5 2.2733(7) . ?
Zn3 Cl10 2.2656(8) . ?
Zn3 Cl11 2.2774(8) . ?
Zn3 Cl9 2.3122(8) . ?
Zn3 Cl12 2.2348(9) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C8 1.492(4) . ?
N3 C9 1.501(4) . ?
N6 H6D 0.9100 . ?
N6 H6E 0.9100 . ?
N6 C20 1.515(4) . ?
N6 C19 1.496(4) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C7 1.510(3) . ?
N4 C10 1.494(4) . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
N8 C15 1.487(4) . ?
N8 C12 1.489(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C012 1.494(4) . ?
N1 C2 1.507(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C3 1.495(4) . ?
N2 C4 1.485(4) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C17 1.498(4) . ?
N5 C18 1.488(4) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C14 1.496(4) . ?
N7 C13 1.498(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.514(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C20 H20 1.0000 . ?
C20 C17 1.526(4) . ?
C20 C16 1.514(4) . ?
C7 H7 1.0000 . ?
C7 C6 1.518(4) . ?
C7 C8 1.517(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.512(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.504(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C012 C4 1.520(4) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C2 1.518(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.516(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C2 H2 1.0000 . ?
C2 C1 1.516(4) . ?
C13 H13 1.0000 . ?
C13 C11 1.514(4) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
Cl4 Zn1 Cl1 108.24(3) . . ?
Cl4 Zn1 Cl3 107.93(3) . . ?
Cl2 Zn1 Cl4 116.34(3) . . ?
Cl2 Zn1 Cl1 109.50(3) . . ?
Cl2 Zn1 Cl3 107.45(3) . . ?
Cl3 Zn1 Cl1 107.01(3) . . ?
Cl16 Zn4 Cl13 107.87(3) . . ?
Cl16 Zn4 Cl15 106.09(3) . . ?
Cl14 Zn4 Cl16 117.05(3) . . ?
Cl14 Zn4 Cl13 109.41(3) . . ?
Cl14 Zn4 Cl15 109.95(3) . . ?
Cl15 Zn4 Cl13 105.87(3) . . ?
Cl8 Zn2 Cl6 120.70(3) . . ?
Cl8 Zn2 Cl7 106.11(3) . . ?
Cl8 Zn2 Cl5 108.21(3) . . ?
Cl6 Zn2 Cl7 105.16(3) . . ?
Cl6 Zn2 Cl5 104.99(3) . . ?
Cl5 Zn2 Cl7 111.67(3) . . ?
Cl10 Zn3 Cl11 107.77(3) . . ?
Cl10 Zn3 Cl9 106.32(3) . . ?
Cl11 Zn3 Cl9 109.99(3) . . ?
Cl12 Zn3 Cl10 114.04(3) . . ?
Cl12 Zn3 Cl11 110.68(3) . . ?
Cl12 Zn3 Cl9 107.92(3) . . ?
H3A N3 H3B 108.0 . . ?
C8 N3 H3A 109.3 . . ?
C8 N3 H3B 109.3 . . ?
C8 N3 C9 111.6(2) . . ?
C9 N3 H3A 109.3 . . ?
C9 N3 H3B 109.3 . . ?
H6D N6 H6E 107.6 . . ?
C20 N6 H6D 108.7 . . ?
C20 N6 H6E 108.7 . . ?
C19 N6 H6D 108.7 . . ?
C19 N6 H6E 108.7 . . ?
C19 N6 C20 114.1(2) . . ?
H4A N4 H4B 107.6 . . ?
C7 N4 H4A 108.7 . . ?
C7 N4 H4B 108.7 . . ?
C10 N4 H4A 108.7 . . ?
C10 N4 H4B 108.7 . . ?
C10 N4 C7 114.1(2) . . ?
H8C N8 H8D 107.9 . . ?
C15 N8 H8C 109.3 . . ?
C15 N8 H8D 109.3 . . ?
C15 N8 C12 111.7(2) . . ?
C12 N8 H8C 109.3 . . ?
C12 N8 H8D 109.3 . . ?
H1A N1 H1B 107.5 . . ?
C012 N1 H1A 108.5 . . ?
C012 N1 H1B 108.5 . . ?
C012 N1 C2 114.9(2) . . ?
C2 N1 H1A 108.5 . . ?
C2 N1 H1B 108.5 . . ?
H2A N2 H2B 108.0 . . ?
C3 N2 H2A 109.4 . . ?
C3 N2 H2B 109.4 . . ?
C4 N2 H2A 109.4 . . ?
C4 N2 H2B 109.4 . . ?
C4 N2 C3 111.0(2) . . ?
H5A N5 H5B 107.9 . . ?
C17 N5 H5A 109.2 . . ?
C17 N5 H5B 109.2 . . ?
C18 N5 H5A 109.2 . . ?
C18 N5 H5B 109.2 . . ?
C18 N5 C17 112.0(2) . . ?
H7A N7 H7B 108.0 . . ?
C14 N7 H7A 109.4 . . ?
C14 N7 H7B 109.4 . . ?
C14 N7 C13 111.1(2) . . ?
C13 N7 H7A 109.4 . . ?
C13 N7 H7B 109.4 . . ?
N7 C14 H14A 109.5 . . ?
N7 C14 H14B 109.5 . . ?
N7 C14 C15 110.7(3) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
N8 C15 C14 111.2(2) . . ?
N8 C15 H15A 109.4 . . ?
N8 C15 H15B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N6 C20 H20 107.6 . . ?
N6 C20 C17 108.5(2) . . ?
C17 C20 H20 107.6 . . ?
C16 C20 N6 111.2(2) . . ?
C16 C20 H20 107.6 . . ?
C16 C20 C17 114.2(3) . . ?
N4 C7 H7 107.5 . . ?
N4 C7 C6 111.9(2) . . ?
N4 C7 C8 109.1(2) . . ?
C6 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C8 C7 C6 113.0(3) . . ?
N5 C17 C20 111.9(2) . . ?
N5 C17 H17A 109.2 . . ?
N5 C17 H17B 109.2 . . ?
C20 C17 H17A 109.2 . . ?
C20 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N5 C18 H18A 109.6 . . ?
N5 C18 H18B 109.6 . . ?
N5 C18 C19 110.4(2) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
N6 C19 C18 110.9(2) . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N4 C10 H10A 109.6 . . ?
N4 C10 H10B 109.6 . . ?
N4 C10 C9 110.3(2) . . ?
H10A C10 H10B 108.1 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C012 H01A 109.5 . . ?
N1 C012 H01B 109.5 . . ?
N1 C012 C4 110.8(3) . . ?
H01A C012 H01B 108.1 . . ?
C4 C012 H01A 109.5 . . ?
C4 C012 H01B 109.5 . . ?
N2 C3 H3C 109.1 . . ?
N2 C3 H3D 109.1 . . ?
N2 C3 C2 112.3(3) . . ?
H3C C3 H3D 107.9 . . ?
C2 C3 H3C 109.1 . . ?
C2 C3 H3D 109.1 . . ?
N8 C12 H12A 109.6 . . ?
N8 C12 H12B 109.6 . . ?
N8 C12 C13 110.2(2) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C20 C16 H16A 109.5 . . ?
C20 C16 H16B 109.5 . . ?
C20 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C8 C7 111.5(2) . . ?
N3 C8 H8A 109.3 . . ?
N3 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N2 C4 C012 109.8(2) . . ?
N2 C4 H4C 109.7 . . ?
N2 C4 H4D 109.7 . . ?
C012 C4 H4C 109.7 . . ?
C012 C4 H4D 109.7 . . ?
H4C C4 H4D 108.2 . . ?
N3 C9 C10 110.6(2) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C2 C3 109.1(3) . . ?
N1 C2 H2 107.4 . . ?
N1 C2 C1 111.8(3) . . ?
C3 C2 H2 107.4 . . ?
C1 C2 C3 113.6(3) . . ?
C1 C2 H2 107.4 . . ?
N7 C13 C12 109.1(2) . . ?
N7 C13 H13 108.4 . . ?
N7 C13 C11 110.6(3) . . ?
C12 C13 H13 108.4 . . ?
C11 C13 C12 111.8(3) . . ?
C11 C13 H13 108.4 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 C20 C17 N5 53.8(3) . . . . ?
N4 C7 C8 N3 54.1(3) . . . . ?
N4 C10 C9 N3 -54.9(3) . . . . ?
N8 C12 C13 N7 -58.9(3) . . . . ?
N8 C12 C13 C11 178.5(3) . . . . ?
N1 C012 C4 N2 -55.4(3) . . . . ?
N2 C3 C2 N1 52.8(3) . . . . ?
N2 C3 C2 C1 -72.6(3) . . . . ?
N5 C18 C19 N6 -54.7(3) . . . . ?
N7 C14 C15 N8 54.1(3) . . . . ?
C14 N7 C13 C12 59.0(3) . . . . ?
C14 N7 C13 C11 -177.8(3) . . . . ?
C15 N8 C12 C13 57.7(3) . . . . ?
C20 N6 C19 C18 55.1(3) . . . . ?
C7 N4 C10 C9 54.9(3) . . . . ?
C17 N5 C18 C19 56.7(3) . . . . ?
C18 N5 C17 C20 -57.5(3) . . . . ?
C19 N6 C20 C17 -53.7(3) . . . . ?
C19 N6 C20 C16 72.7(3) . . . . ?
C10 N4 C7 C6 71.9(3) . . . . ?
C10 N4 C7 C8 -53.9(3) . . . . ?
C6 C7 C8 N3 -71.0(3) . . . . ?
C012 N1 C2 C3 -51.0(3) . . . . ?
C012 N1 C2 C1 75.5(3) . . . . ?
C3 N2 C4 C012 58.9(3) . . . . ?
C12 N8 C15 C14 -55.1(3) . . . . ?
C16 C20 C17 N5 -70.8(3) . . . . ?
C8 N3 C9 C10 57.4(3) . . . . ?
C4 N2 C3 C2 -58.9(3) . . . . ?
C9 N3 C8 C7 -57.5(3) . . . . ?
C2 N1 C012 C4 53.1(3) . . . . ?
C13 N7 C14 C15 -56.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.170
_oxdiff_exptl_absorpt_empirical_full_min 0.898

# start Validation Reply Form
_vrf_PLAT910_exp_6268            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: These low angle reflections are blocked by the beamstop,
and the completion of collected reflections are enough.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_s-zn-Cl
_database_code_depnum_ccdc_archive 'CCDC 2241402'
loop_
_audit_author_name
_audit_author_address
'Xiao Han'
;Nankai University
China
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-02-04
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_systematic        S-MP-ZnCl
_chemical_formula_moiety         '4(Cl4 Zn), 4(C5 H14 N2)'
_chemical_formula_sum            'C20 H56 Cl16 N8 Zn4'
_chemical_formula_weight         1237.545
_chemical_absolute_configuration rmad
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   11.6567(4)
_cell_length_b                   12.1248(4)
_cell_length_c                   16.4859(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.02(3)
_cell_angle_gamma                90
_cell_volume                     2330.04(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14198
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.2640
_cell_measurement_theta_min      3.7550
_exptl_absorpt_coefficient_mu    2.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       plate
_exptl_crystal_F_000             1255.804
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.9930
_diffrn_reflns_Laue_measured_fraction_max 0.8794
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25218
_diffrn_reflns_point_group_measured_fraction_full 0.9071
_diffrn_reflns_point_group_measured_fraction_max 0.7618
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.71
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9930
_diffrn_measured_fraction_theta_max 0.8794
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00 -10.00   0.50    2.37    --   -0.30 -37.00   8.00   52
  2  ω     34.00  59.00   0.50    2.37    --   -0.30  37.00 164.00   50
  3  ω    -40.00  23.00   0.50    2.37    --   -0.30 -82.00  30.00  126
  4  ω     -9.00  17.00   0.50    2.37    --   -0.30  57.00 -30.00   52
  5  ω     45.00  88.00   0.50    2.37    --   -0.30  57.00 -30.00   86
  6  ω    -31.00  46.00   0.50    2.37    --   -0.30  77.00-180.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0192210000
_diffrn_orient_matrix_UB_12      0.0555272000
_diffrn_orient_matrix_UB_13      -0.0011431000
_diffrn_orient_matrix_UB_21      -0.0506773000
_diffrn_orient_matrix_UB_22      -0.0169047000
_diffrn_orient_matrix_UB_23      -0.0203853000
_diffrn_orient_matrix_UB_31      -0.0275989000
_diffrn_orient_matrix_UB_32      -0.0074839000
_diffrn_orient_matrix_UB_33      0.0378734000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.634
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                10564
_reflns_number_total             11317
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-beta (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.4484
_refine_diff_density_min         -0.4526
_refine_diff_density_rms         0.0894
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.001(6)
_refine_ls_d_res_high            0.6901
_refine_ls_d_res_low             5.4953
_refine_ls_goodness_of_fit_ref   1.0239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     438
_refine_ls_number_reflns         11317
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.0239
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0143P)²+0.5476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0573
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.957
 0.043
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C7(H7), C17(H17), C2(H2), C12(H12)
3.b Secondary CH2 refined with riding coordinates:
 N8(H8a,H8b), N4(H4a,H4b), N2(H2a,H2b), N3(H3a,H3b), N1(H1a,H1b), N5(H5c,H5d),
 N6(H6d,H6e), N7(H7a,H7b), C15(H15a,H15b), C5(H5a,H5b), C14(H14a,H14b),
 C10(H10a,H10b), C19(H19a,H19b), C13(H13a,H13b), C4(H4c,H4d), C9(H9a,H9b),
 C20(H20a,H20b), C3(H3c,H3d), C8(H8c,H8d), C18(H18a,H18b)
3.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C16(H16a,H16b,H16c), C11(H11a,H11b,H11c), C1(H1c,H1d,H1e)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Zn2 Zn 0.55320(3) 0.745503(18) 0.261931(16) 0.01090(6) Uani 1.000000 .
Zn3 Zn 0.04666(3) 0.935912(18) -0.002171(17) 0.01083(6) Uani 1.000000 .
Zn1 Zn 0.45892(3) 0.237290(18) 0.234554(17) 0.01124(6) Uani 1.000000 .
Zn4 Zn 0.03518(3) 0.993431(18) 0.506744(18) 0.01189(7) Uani 1.000000 .
Cl9 Cl 0.15722(6) 0.78471(5) -0.00692(4) 0.01511(13) Uani 1.000000 .
Cl5 Cl 0.63710(6) 0.57805(4) 0.25331(4) 0.01355(13) Uani 1.000000 .
Cl14 Cl 0.13437(6) 0.83344(5) 0.51532(4) 0.01614(14) Uani 1.000000 .
Cl7 Cl 0.65868(6) 0.90080(4) 0.25237(4) 0.01340(13) Uani 1.000000 .
Cl6 Cl 0.42003(5) 0.74744(5) 0.16106(3) 0.01262(11) Uani 1.000000 .
Cl13 Cl -0.06831(6) 0.93042(5) 0.11006(3) 0.01231(12) Uani 1.000000 .
Cl8 Cl 0.46921(6) 0.74962(4) 0.38751(3) 0.01332(11) Uani 1.000000 .
Cl11 Cl 0.56856(5) 0.24256(5) 0.11938(3) 0.01379(12) Uani 1.000000 .
Cl17 Cl -0.08141(6) 1.00435(4) 0.61738(4) 0.01382(13) Uani 1.000000 .
Cl12 Cl 0.13761(6) 1.10071(4) 0.00162(4) 0.01357(13) Uani 1.000000 .
Cl10 Cl -0.07517(5) 0.93681(5) -0.11141(3) 0.01213(11) Uani 1.000000 .
Cl1 Cl 0.36740(6) 0.07427(4) 0.24191(4) 0.01632(13) Uani 1.000000 .
Cl4 Cl 0.58161(5) 0.24700(5) 0.34186(3) 0.01303(11) Uani 1.000000 .
Cl3 Cl 0.34701(6) 0.38919(4) 0.23673(4) 0.01501(13) Uani 1.000000 .
Cl15 Cl -0.07396(6) 0.98193(5) 0.38990(4) 0.01327(12) Uani 1.000000 .
Cl16 Cl 0.14589(7) 1.14335(5) 0.49729(4) 0.01909(15) Uani 1.000000 .
N8 N 0.01894(19) 0.72729(18) 0.66821(13) 0.0117(5) Uani 1.000000 .
H8a H 0.02097(19) 0.77693(18) 0.62603(13) 0.0140(6) Uiso 1.000000 R
H8b H 0.01637(19) 0.65764(18) 0.64614(13) 0.0140(6) Uiso 1.000000 R
N4 N 0.4736(2) 0.48244(18) -0.08460(13) 0.0113(4) Uani 1.000000 .
H4a H 0.4747(2) 0.43721(18) -0.12940(13) 0.0136(5) Uiso 1.000000 R
H4b H 0.4749(2) 0.55420(18) -0.10272(13) 0.0136(5) Uiso 1.000000 R
N2 N 0.5359(2) 0.01156(18) 0.41802(13) 0.0148(5) Uani 1.000000 .
H2a H 0.5418(2) -0.06167(18) 0.40404(13) 0.0177(6) Uiso 1.000000 R
H2b H 0.5399(2) 0.05267(18) 0.37119(13) 0.0177(6) Uiso 1.000000 R
N3 N 0.4712(2) 0.50815(19) 0.08844(13) 0.0132(5) Uani 1.000000 .
H3a H 0.4704(2) 0.43565(19) 0.10489(13) 0.0159(6) Uiso 1.000000 R
H3b H 0.4707(2) 0.55174(19) 0.13411(13) 0.0159(6) Uiso 1.000000 R
N1 N 0.5147(2) -0.01296(19) 0.59018(13) 0.0115(4) Uani 1.000000 .
H1a H 0.5072(2) 0.05781(19) 0.60962(13) 0.0138(5) Uiso 1.000000 R
H1b H 0.5114(2) -0.06006(19) 0.63387(13) 0.0138(5) Uiso 1.000000 R
N5 N 0.01124(19) 0.7479(2) 0.32774(12) 0.0109(4) Uani 1.000000 .
H5c H -0.00170(19) 0.7973(2) 0.36913(12) 0.0131(5) Uiso 1.000000 R
H5d H 0.04092(19) 0.6845(2) 0.35002(12) 0.0131(5) Uiso 1.000000 R
N6 N 0.0072(2) 0.68724(18) 0.15960(13) 0.0114(5) Uani 1.000000 .
H6d H 0.0206(2) 0.63612(18) 0.11945(13) 0.0137(5) Uiso 1.000000 R
H6e H -0.0204(2) 0.75027(18) 0.13546(13) 0.0137(5) Uiso 1.000000 R
N7 N 0.0160(2) 0.68525(18) 0.83874(13) 0.0116(5) Uani 1.000000 .
H7a H 0.0185(2) 0.75624(18) 0.85836(13) 0.0139(5) Uiso 1.000000 R
H7b H 0.0136(2) 0.63801(18) 0.88237(13) 0.0139(5) Uiso 1.000000 R
C15 C -0.1000(2) 0.7221(2) 0.28629(16) 0.0142(6) Uani 1.000000 .
H15a H -0.1349(2) 0.7911(2) 0.26572(16) 0.0170(7) Uiso 1.000000 R
H15b H -0.1538(2) 0.6886(2) 0.32569(16) 0.0170(7) Uiso 1.000000 R
C5 C 0.4156(3) -0.0371(2) 0.53531(16) 0.0130(6) Uani 1.000000 .
H5a H 0.3429(3) -0.0203(2) 0.56382(16) 0.0156(7) Uiso 1.000000 R
H5b H 0.4154(3) -0.1164(2) 0.52118(16) 0.0156(7) Uiso 1.000000 R
C14 C -0.0806(3) 0.6433(2) 0.21656(16) 0.0149(6) Uani 1.000000 .
H14a H -0.1537(3) 0.6318(2) 0.18714(16) 0.0179(7) Uiso 1.000000 R
H14b H -0.0550(3) 0.5711(2) 0.23793(16) 0.0179(7) Uiso 1.000000 R
C7 C 0.1281(2) 0.7385(2) 0.71674(14) 0.0114(5) Uani 1.000000 .
H7 H 0.1926(2) 0.7119(2) 0.68187(14) 0.0137(6) Uiso 1.000000 R
C10 C -0.0885(2) 0.7460(2) 0.71596(14) 0.0134(5) Uani 1.000000 .
H10a H -0.0919(2) 0.8238(2) 0.73412(14) 0.0161(6) Uiso 1.000000 R
H10b H -0.1562(2) 0.7314(2) 0.68134(14) 0.0161(6) Uiso 1.000000 R
C19 C 0.5783(2) 0.5298(2) 0.04135(16) 0.0139(5) Uani 1.000000 .
H19a H 0.6460(2) 0.5111(2) 0.07492(16) 0.0167(6) Uiso 1.000000 R
H19b H 0.5827(2) 0.6091(2) 0.02743(16) 0.0167(6) Uiso 1.000000 R
C13 C 0.1169(2) 0.7128(2) 0.20143(15) 0.0129(6) Uani 1.000000 .
H13a H 0.1499(2) 0.6443(2) 0.22430(15) 0.0155(7) Uiso 1.000000 R
H13b H 0.1724(2) 0.7435(2) 0.16199(15) 0.0155(7) Uiso 1.000000 R
C17 C 0.3625(3) 0.4632(2) -0.03857(16) 0.0121(6) Uani 1.000000 .
H17 H 0.2984(3) 0.4921(2) -0.07282(16) 0.0146(7) Uiso 1.000000 R
C4 C 0.4230(3) 0.0312(2) 0.45833(16) 0.0152(5) Uani 1.000000 .
H4c H 0.3599(3) 0.0105(2) 0.42110(16) 0.0182(7) Uiso 1.000000 R
H4d H 0.4149(3) 0.1104(2) 0.47168(16) 0.0182(7) Uiso 1.000000 R
C9 C -0.0906(2) 0.6705(2) 0.78865(15) 0.0125(5) Uani 1.000000 .
H9a H -0.0961(2) 0.5930(2) 0.77027(15) 0.0150(6) Uiso 1.000000 R
H9b H -0.1589(2) 0.6870(2) 0.82219(15) 0.0150(6) Uiso 1.000000 R
C2 C 0.6309(3) -0.0243(2) 0.55046(18) 0.0141(6) Uani 1.000000 .
H2 H 0.6881(3) 0.0101(2) 0.58792(18) 0.0169(7) Uiso 1.000000 R
C6 C 0.1528(2) 0.8579(2) 0.73822(16) 0.0144(5) Uani 1.000000 .
H6a H 0.1546(17) 0.9023(4) 0.6886(2) 0.0217(8) Uiso 1.000000 GR
H6b H 0.0924(9) 0.8857(5) 0.7742(10) 0.0217(8) Uiso 1.000000 GR
H6c H 0.2271(8) 0.8629(3) 0.7657(11) 0.0217(8) Uiso 1.000000 GR
C20 C 0.5796(3) 0.4617(2) -0.03564(16) 0.0122(6) Uani 1.000000 .
H20a H 0.5843(3) 0.3824(2) -0.02162(16) 0.0147(7) Uiso 1.000000 R
H20b H 0.6482(3) 0.4809(2) -0.06819(16) 0.0147(7) Uiso 1.000000 R
C16 C 0.3411(2) 0.3411(2) -0.02535(16) 0.0145(5) Uani 1.000000 .
H16a H 0.3371(18) 0.3036(3) -0.07793(16) 0.0218(8) Uiso 1.000000 GR
H16b H 0.4038(9) 0.3098(4) 0.0068(10) 0.0218(8) Uiso 1.000000 GR
H16c H 0.2684(9) 0.3311(2) 0.0037(11) 0.0218(8) Uiso 1.000000 GR
C3 C 0.6331(2) 0.0419(2) 0.47233(16) 0.0165(6) Uani 1.000000 .
H3c H 0.7065(2) 0.0285(2) 0.44379(16) 0.0198(7) Uiso 1.000000 R
H3d H 0.6286(2) 0.1215(2) 0.48534(16) 0.0198(7) Uiso 1.000000 R
C8 C 0.1218(2) 0.6630(2) 0.79027(15) 0.0120(5) Uani 1.000000 .
H8c H 0.1903(2) 0.6746(2) 0.82475(15) 0.0144(6) Uiso 1.000000 R
H8d H 0.1217(2) 0.5852(2) 0.77212(15) 0.0144(6) Uiso 1.000000 R
C18 C 0.3654(2) 0.5313(2) 0.03921(16) 0.0143(5) Uani 1.000000 .
H18a H 0.3631(2) 0.6107(2) 0.02521(16) 0.0172(6) Uiso 1.000000 R
H18b H 0.2966(2) 0.5143(2) 0.07212(16) 0.0172(6) Uiso 1.000000 R
C12 C 0.0963(2) 0.7959(2) 0.26932(15) 0.0126(5) Uani 1.000000 .
H12 H 0.0631(2) 0.8646(2) 0.24534(15) 0.0152(6) Uiso 1.000000 R
C11 C 0.2068(3) 0.8248(3) 0.31213(18) 0.0243(7) Uani 1.000000 .
H11a H 0.1914(4) 0.8797(14) 0.3544(10) 0.0365(10) Uiso 1.000000 GR
H11b H 0.2392(10) 0.7583(4) 0.3369(12) 0.0365(10) Uiso 1.000000 GR
H11c H 0.2615(8) 0.8551(18) 0.2729(3) 0.0365(10) Uiso 1.000000 GR
C1 C 0.6648(3) -0.1438(2) 0.54062(17) 0.0173(6) Uani 1.000000 .
H1c H 0.6114(11) -0.1802(5) 0.5034(10) 0.0259(8) Uiso 1.000000 GR
H1d H 0.7428(7) -0.1480(2) 0.5186(12) 0.0259(8) Uiso 1.000000 GR
H1e H 0.6623(17) -0.1806(5) 0.5935(3) 0.0259(8) Uiso 1.000000 GR


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
Zn2 Cl5 2.2581(6) . ?
Zn2 Cl7 2.2543(6) . ?
Zn2 Cl6 2.2749(7) . ?
Zn2 Cl8 2.2906(6) . ?
Zn3 Cl9 2.2423(6) . ?
Zn3 Cl13 2.2856(6) . ?
Zn3 Cl12 2.2629(6) . ?
Zn3 Cl10 2.2935(7) . ?
Zn1 Cl11 2.2896(6) . ?
Zn1 Cl1 2.2494(6) . ?
Zn1 Cl4 2.2778(6) . ?
Zn1 Cl3 2.2572(6) . ?
Zn4 Cl14 2.2628(6) . ?
Zn4 Cl17 2.2784(7) . ?
Zn4 Cl15 2.3127(7) . ?
Zn4 Cl16 2.2347(7) . ?
N8 H8a 0.9200 . ?
N8 H8b 0.9200 . ?
N8 C7 1.509(3) . ?
N8 C10 1.497(3) . ?
N4 H4a 0.9200 . ?
N4 H4b 0.9200 . ?
N4 C17 1.519(3) . ?
N4 C20 1.497(4) . ?
N2 H2a 0.9200 . ?
N2 H2b 0.9200 . ?
N2 C4 1.493(3) . ?
N2 C3 1.490(4) . ?
N3 H3a 0.9200 . ?
N3 H3b 0.9200 . ?
N3 C19 1.493(3) . ?
N3 C18 1.503(4) . ?
N1 H1a 0.9200 . ?
N1 H1b 0.9200 . ?
N1 C5 1.496(4) . ?
N1 C2 1.511(4) . ?
N5 H5c 0.9200 . ?
N5 H5d 0.9200 . ?
N5 C15 1.499(3) . ?
N5 C12 1.499(3) . ?
N6 H6d 0.9200 . ?
N6 H6e 0.9200 . ?
N6 C14 1.488(3) . ?
N6 C13 1.485(3) . ?
N7 H7a 0.9200 . ?
N7 H7b 0.9200 . ?
N7 C9 1.502(3) . ?
N7 C8 1.494(3) . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C14 1.511(4) . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C5 C4 1.518(4) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C7 H7 1.0000 . ?
C7 C6 1.518(4) . ?
C7 C8 1.521(3) . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C10 C9 1.508(4) . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C19 C20 1.514(3) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C12 1.526(4) . ?
C17 H17 1.0000 . ?
C17 C16 1.516(4) . ?
C17 C18 1.526(4) . ?
C4 H4c 0.9900 . ?
C4 H4d 0.9900 . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C2 H2 1.0000 . ?
C2 C3 1.518(4) . ?
C2 C1 1.510(4) . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C3 H3c 0.9900 . ?
C3 H3d 0.9900 . ?
C8 H8c 0.9900 . ?
C8 H8d 0.9900 . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C12 H12 1.0000 . ?
C12 C11 1.510(4) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C1 H1c 0.9800 . ?
C1 H1d 0.9800 . ?
C1 H1e 0.9800 . ?

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
Cl7 Zn2 Cl5 120.69(3) . . ?
Cl6 Zn2 Cl5 105.00(2) . . ?
Cl6 Zn2 Cl7 108.20(2) . . ?
Cl8 Zn2 Cl5 105.17(2) . . ?
Cl8 Zn2 Cl7 106.15(2) . . ?
Cl8 Zn2 Cl6 111.64(3) . . ?
Cl13 Zn3 Cl9 109.97(2) . . ?
Cl12 Zn3 Cl9 116.98(3) . . ?
Cl12 Zn3 Cl13 106.15(2) . . ?
Cl10 Zn3 Cl9 109.41(2) . . ?
Cl10 Zn3 Cl13 105.83(3) . . ?
Cl10 Zn3 Cl12 107.92(2) . . ?
Cl1 Zn1 Cl11 109.51(2) . . ?
Cl4 Zn1 Cl11 106.98(3) . . ?
Cl4 Zn1 Cl1 107.54(3) . . ?
Cl3 Zn1 Cl11 108.24(2) . . ?
Cl3 Zn1 Cl1 116.23(3) . . ?
Cl3 Zn1 Cl4 107.96(2) . . ?
Cl17 Zn4 Cl14 107.73(2) . . ?
Cl15 Zn4 Cl14 106.35(2) . . ?
Cl15 Zn4 Cl17 110.00(3) . . ?
Cl16 Zn4 Cl14 113.99(3) . . ?
Cl16 Zn4 Cl17 110.67(3) . . ?
Cl16 Zn4 Cl15 107.98(3) . . ?
H8b N8 H8a 107.6 . . ?
C7 N8 H8a 108.66(13) . . ?
C7 N8 H8b 108.66(14) . . ?
C10 N8 H8a 108.66(13) . . ?
C10 N8 H8b 108.66(14) . . ?
C10 N8 C7 114.41(19) . . ?
H4b N4 H4a 107.6 . . ?
C17 N4 H4a 108.72(13) . . ?
C17 N4 H4b 108.72(13) . . ?
C20 N4 H4a 108.72(13) . . ?
C20 N4 H4b 108.72(13) . . ?
C20 N4 C17 114.1(2) . . ?
H2b N2 H2a 108.0 . . ?
C4 N2 H2a 109.37(14) . . ?
C4 N2 H2b 109.37(13) . . ?
C3 N2 H2a 109.37(14) . . ?
C3 N2 H2b 109.37(13) . . ?
C3 N2 C4 111.3(2) . . ?
H3b N3 H3a 107.9 . . ?
C19 N3 H3a 109.24(14) . . ?
C19 N3 H3b 109.24(13) . . ?
C18 N3 H3a 109.24(14) . . ?
C18 N3 H3b 109.24(13) . . ?
C18 N3 C19 111.9(2) . . ?
H1b N1 H1a 107.6 . . ?
C5 N1 H1a 108.67(13) . . ?
C5 N1 H1b 108.67(13) . . ?
C2 N1 H1a 108.67(14) . . ?
C2 N1 H1b 108.67(14) . . ?
C2 N1 C5 114.4(2) . . ?
H5d N5 H5c 108.0 . . ?
C15 N5 H5c 109.41(13) . . ?
C15 N5 H5d 109.41(14) . . ?
C12 N5 H5c 109.41(14) . . ?
C12 N5 H5d 109.41(14) . . ?
C12 N5 C15 111.1(2) . . ?
H6e N6 H6d 107.9 . . ?
C14 N6 H6d 109.22(13) . . ?
C14 N6 H6e 109.22(15) . . ?
C13 N6 H6d 109.22(13) . . ?
C13 N6 H6e 109.22(14) . . ?
C13 N6 C14 112.0(2) . . ?
H7b N7 H7a 108.0 . . ?
C9 N7 H7a 109.31(14) . . ?
C9 N7 H7b 109.31(13) . . ?
C8 N7 H7a 109.31(13) . . ?
C8 N7 H7b 109.31(13) . . ?
C8 N7 C9 111.55(19) . . ?
H15a C15 N5 109.55(14) . . ?
H15b C15 N5 109.55(13) . . ?
H15b C15 H15a 108.1 . . ?
C14 C15 N5 110.5(2) . . ?
C14 C15 H15a 109.55(15) . . ?
C14 C15 H15b 109.55(14) . . ?
H5a C5 N1 109.48(14) . . ?
H5b C5 N1 109.48(13) . . ?
H5b C5 H5a 108.1 . . ?
C4 C5 N1 110.8(2) . . ?
C4 C5 H5a 109.48(15) . . ?
C4 C5 H5b 109.48(14) . . ?
C15 C14 N6 110.9(2) . . ?
H14a C14 N6 109.46(14) . . ?
H14a C14 C15 109.46(16) . . ?
H14b C14 N6 109.46(15) . . ?
H14b C14 C15 109.46(15) . . ?
H14b C14 H14a 108.1 . . ?
H7 C7 N8 107.46(12) . . ?
C6 C7 N8 111.7(2) . . ?
C6 C7 H7 107.46(14) . . ?
C8 C7 N8 109.1(2) . . ?
C8 C7 H7 107.46(14) . . ?
C8 C7 C6 113.4(2) . . ?
H10a C10 N8 109.70(14) . . ?
H10b C10 N8 109.70(13) . . ?
H10b C10 H10a 108.2 . . ?
C9 C10 N8 109.8(2) . . ?
C9 C10 H10a 109.70(15) . . ?
C9 C10 H10b 109.70(15) . . ?
H19a C19 N3 109.57(14) . . ?
H19b C19 N3 109.57(14) . . ?
H19b C19 H19a 108.1 . . ?
C20 C19 N3 110.4(2) . . ?
C20 C19 H19a 109.57(16) . . ?
C20 C19 H19b 109.57(14) . . ?
H13a C13 N6 109.65(14) . . ?
H13b C13 N6 109.65(13) . . ?
H13b C13 H13a 108.2 . . ?
C12 C13 N6 110.0(2) . . ?
C12 C13 H13a 109.65(15) . . ?
C12 C13 H13b 109.65(14) . . ?
H17 C17 N4 107.51(14) . . ?
C16 C17 N4 111.2(2) . . ?
C16 C17 H17 107.51(16) . . ?
C18 C17 N4 108.5(2) . . ?
C18 C17 H17 107.51(15) . . ?
C18 C17 C16 114.3(2) . . ?
C5 C4 N2 109.6(2) . . ?
H4c C4 N2 109.75(14) . . ?
H4c C4 C5 109.75(16) . . ?
H4d C4 N2 109.75(14) . . ?
H4d C4 C5 109.75(14) . . ?
H4d C4 H4c 108.2 . . ?
C10 C9 N7 110.6(2) . . ?
H9a C9 N7 109.54(14) . . ?
H9a C9 C10 109.54(15) . . ?
H9b C9 N7 109.54(13) . . ?
H9b C9 C10 109.54(14) . . ?
H9b C9 H9a 108.1 . . ?
H2 C2 N1 106.98(14) . . ?
C3 C2 N1 109.5(2) . . ?
C3 C2 H2 106.98(16) . . ?
C1 C2 N1 111.6(2) . . ?
C1 C2 H2 106.98(17) . . ?
C1 C2 C3 114.3(2) . . ?
H6a C6 C7 109.5 . . ?
H6b C6 C7 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C7 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
C19 C20 N4 110.6(2) . . ?
H20a C20 N4 109.53(13) . . ?
H20a C20 C19 109.53(14) . . ?
H20b C20 N4 109.53(13) . . ?
H20b C20 C19 109.53(15) . . ?
H20b C20 H20a 108.1 . . ?
H16a C16 C17 109.5 . . ?
H16b C16 C17 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C17 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C2 C3 N2 111.5(2) . . ?
H3c C3 N2 109.33(14) . . ?
H3c C3 C2 109.33(16) . . ?
H3d C3 N2 109.33(14) . . ?
H3d C3 C2 109.33(15) . . ?
H3d C3 H3c 108.0 . . ?
C7 C8 N7 111.0(2) . . ?
H8c C8 N7 109.45(13) . . ?
H8c C8 C7 109.45(14) . . ?
H8d C8 N7 109.45(13) . . ?
H8d C8 C7 109.45(14) . . ?
H8d C8 H8c 108.0 . . ?
C17 C18 N3 111.8(2) . . ?
H18a C18 N3 109.26(14) . . ?
H18a C18 C17 109.26(14) . . ?
H18b C18 N3 109.26(13) . . ?
H18b C18 C17 109.26(15) . . ?
H18b C18 H18a 107.9 . . ?
C13 C12 N5 108.6(2) . . ?
H12 C12 N5 108.76(14) . . ?
H12 C12 C13 108.76(15) . . ?
C11 C12 N5 110.7(2) . . ?
C11 C12 C13 111.2(2) . . ?
C11 C12 H12 108.76(17) . . ?
H11a C11 C12 109.5 . . ?
H11b C11 C12 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C12 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H1c C1 C2 109.5 . . ?
H1d C1 C2 109.5 . . ?
H1d C1 H1c 109.5 . . ?
H1e C1 C2 109.5 . . ?
H1e C1 H1c 109.5 . . ?
H1e C1 H1d 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 C7 C8 N7 -54.4(2) . . . . ?
N8 C10 C9 N7 55.1(2) . . . . ?
N4 C17 C18 N3 -53.9(2) . . . . ?
N4 C20 C19 N3 55.1(2) . . . . ?
N2 C4 C5 N1 55.5(2) . . . . ?
N2 C3 C2 N1 -53.5(2) . . . . ?
N2 C3 C2 C1 72.6(3) . . . . ?
N3 C18 C17 C16 70.9(2) . . . . ?
N5 C15 C14 N6 -54.6(2) . . . . ?
N5 C12 C13 N6 58.8(2) . . . . ?
N6 C13 C12 C11 -179.1(2) . . . . ?
N7 C8 C7 C6 70.7(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.182
_oxdiff_exptl_absorpt_empirical_full_min 0.894
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.957
2 0.043

# start Validation Reply Form
_vrf_PLAT910_s-zn-Cl             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note  
RESPONSE: These low angle reflections are blocked by the beamstop,
and the completion of collected reflections are enough.
;
# end Validation Reply Form
