# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_batch4-c1-2-r1
_database_code_depnum_ccdc_archive 'CCDC 2324598'
loop_
_audit_author_name
_audit_author_address
'Essi Barkas'
;Jyvaskyla University
Finland
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2023-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Zn2(triaz)4
_chemical_formula_moiety         'C32 H72 N12 Zn2'
_chemical_formula_sum            'C32 H72 N12 Zn2'
_chemical_formula_weight         755.75
_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 0.0181 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'
N N 0.0311 0.0180 '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'

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

_cell_length_a                   10.46540(10)
_cell_length_b                   11.07540(10)
_cell_length_c                   18.2679(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.5640(10)
_cell_angle_gamma                90
_cell_volume                     2074.42(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14014
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.3100
_cell_measurement_theta_min      4.2730
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 10 0.0612
-1 -7 4 0.0759
4 -5 -7 0.0646
3 4 -9 0.0612
-2 7 2 0.0606
-6 -2 7 0.0566
-4 -1 -8 0.0473
5 2 -10 0.0624
5 1 7 0.0411
-5 -3 8 0.0575
-3 -5 -6 0.0606
-1 -4 -9 0.0551
-2 -6 -4 0.0640
2 3 -11 0.0542
-2 4 -9 0.0600
-6 3 -1 0.0624
-7 -1 1 0.0564
-1 -2 -10 0.0478
-4 5 7 0.0663
-4 1 -8 0.0523
5 3 5 0.0429
4 2 8 0.0382
-4 -4 7 0.0579
-7 0 5 0.0535
-1 -7 -2 0.0695
4 5 4 0.0517

_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24531
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.607
_diffrn_reflns_theta_min         4.312
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 5.1947
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00  -1.00   1.00    2.00    --  -42.17 -19.00  30.00  121
  2  ω    -83.00  38.00   1.00    2.00    --  -42.17  19.00-150.00  121
  3  ω      6.00  83.00   1.00    2.00    --   42.17 -99.00 -60.00   77
  4  ω     27.00  98.00   1.00    2.00    --   42.17-125.00-150.00   71
  5  ω     27.00  98.00   1.00    2.00    --   42.17-125.00  90.00   71
  6  ω     36.00 109.00   1.00   12.50    --  112.00-111.00-120.00   73
  7  ω     40.00 141.00   1.00   12.50    --  112.00 -61.00-150.00  101
  8  ω     83.00 178.00   1.00   12.50    --  112.00  61.00  30.00   95
  9  ω     36.00 109.00   1.00   12.50    --  112.00-111.00  30.00   73
 10  ω     83.00 178.00   1.00   12.50    --  112.00  61.00   0.00   95
 11  ω    104.00 178.00   1.00   12.50    --  112.00 111.00-120.00   74
 12  ω     83.00 178.00   1.00   12.50    --  112.00  61.00  60.00   95
 13  ω     83.00 178.00   1.00   12.50    --  112.00  61.00 -60.00   95
 14  ω     36.00 109.00   1.00   12.50    --  112.00-111.00 -30.00   73
 15  ω     36.00 109.00   1.00   12.50    --  112.00-111.00 120.00   73
 16  ω    103.00 178.00   1.00   12.50    --  112.00  77.00-150.00   75
 17  ω     61.00 146.00   1.00   12.50    --  112.00 178.00 -90.00   85
 18  ω   -114.00 -14.00   1.00    2.00    --  -42.17 -57.00-150.00  100
 19  ω   -114.00 -14.00   1.00    2.00    --  -42.17 -57.00 -30.00  100
 20  ω   -114.00 -14.00   1.00    2.00    --  -42.17 -57.00-120.00  100
 21  ω     14.00 114.00   1.00    2.00    --   42.17  57.00-180.00  100
 22  ω     86.00 178.00   1.00   12.50    --  112.00  45.00 120.00   92
 23  ω     84.00 178.00   1.00   12.50    --  112.00  30.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3854
_reflns_number_total             4318
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.051
_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)+(0.0331P)²+1.1148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C11(H11A,H11B,H11C), C16(H16A,H16B,
 H16C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C8(H8A,H8B,
 H8C), C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40178(2) 0.49157(2) 0.41908(2) 0.01746(7) Uani 1 1 d . . . . .
N5 N 0.67399(12) 0.41839(11) 0.44512(7) 0.0197(2) Uani 1 1 d . . . . .
N1 N 0.30730(12) 0.33412(11) 0.40042(7) 0.0205(2) Uani 1 1 d . . . . .
N6 N 0.66229(12) 0.38911(11) 0.51199(7) 0.0185(2) Uani 1 1 d . . . . .
N4 N 0.59016(12) 0.49281(11) 0.40756(7) 0.0187(2) Uani 1 1 d . . . . .
N2 N 0.23408(12) 0.35220(12) 0.33467(7) 0.0216(3) Uani 1 1 d . . . . .
N3 N 0.25356(12) 0.45761(11) 0.30896(7) 0.0203(2) Uani 1 1 d . . . . .
C13 C 0.76497(14) 0.29839(14) 0.54451(8) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.27708(16) 0.22096(14) 0.43635(8) 0.0243(3) Uani 1 1 d . . . . .
C15 C 0.71993(15) 0.24050(14) 0.61066(9) 0.0246(3) Uani 1 1 d . . . . .
H15A H 0.704054 0.303561 0.645402 0.037 Uiso 1 1 calc GR . . . .
H15B H 0.787569 0.185421 0.636361 0.037 Uiso 1 1 calc GR . . . .
H15C H 0.639214 0.195304 0.592764 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.77835(17) 0.20074(15) 0.48736(9) 0.0299(3) Uani 1 1 d . . . . .
H14A H 0.693025 0.163707 0.468577 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.839784 0.138849 0.511170 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.810802 0.237078 0.445688 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.62496(15) 0.51788(14) 0.33298(8) 0.0215(3) Uani 1 1 d . . . . .
C11 C 0.53983(15) 0.62254(14) 0.29790(8) 0.0239(3) Uani 1 1 d . . . . .
H11A H 0.447861 0.598797 0.289788 0.036 Uiso 1 1 calc GR . . . .
H11B H 0.562293 0.643700 0.249936 0.036 Uiso 1 1 calc GR . . . .
H11C H 0.554564 0.692484 0.331394 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.89490(15) 0.36438(16) 0.56952(10) 0.0285(3) Uani 1 1 d . . . . .
H16A H 0.921824 0.400133 0.525920 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.961462 0.306985 0.593640 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.884616 0.428268 0.604997 0.043 Uiso 1 1 calc GR . . . .
C3 C 0.38203(17) 0.20407(16) 0.50546(10) 0.0319(4) Uani 1 1 d . . . . .
H3A H 0.466805 0.195156 0.491009 0.048 Uiso 1 1 calc GR . . . .
H3B H 0.363328 0.131495 0.532152 0.048 Uiso 1 1 calc GR . . . .
H3C H 0.384092 0.274586 0.538081 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.17429(16) 0.47737(15) 0.23213(9) 0.0247(3) Uani 1 1 d . . . . .
C12 C 0.76862(16) 0.55459(19) 0.34374(10) 0.0328(4) Uani 1 1 d . . . . .
H12A H 0.785300 0.623520 0.377958 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.788589 0.577164 0.295383 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.823894 0.486571 0.364745 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.59786(19) 0.40502(16) 0.28448(9) 0.0322(4) Uani 1 1 d . . . . .
H10A H 0.655809 0.339716 0.307030 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.613482 0.422540 0.234430 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.506888 0.380308 0.280837 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.2497(2) 0.4299(2) 0.17441(10) 0.0454(5) Uani 1 1 d . . . . .
H8A H 0.334141 0.470961 0.180971 0.068 Uiso 1 1 calc GR . . . .
H8B H 0.199451 0.445581 0.123995 0.068 Uiso 1 1 calc GR . . . .
H8C H 0.263609 0.342817 0.181324 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.15275(19) 0.61255(17) 0.22023(10) 0.0360(4) Uani 1 1 d . . . . .
H7A H 0.103258 0.643727 0.256370 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.103846 0.627306 0.169402 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.237297 0.653593 0.227277 0.054 Uiso 1 1 calc GR . . . .
C4 C 0.14384(19) 0.2356(2) 0.45860(12) 0.0480(5) Uani 1 1 d . . . . .
H4A H 0.147633 0.303091 0.493676 0.072 Uiso 1 1 calc GR . . . .
H4B H 0.122000 0.161219 0.482426 0.072 Uiso 1 1 calc GR . . . .
H4C H 0.076938 0.251870 0.413894 0.072 Uiso 1 1 calc GR . . . .
C2 C 0.2741(3) 0.11432(17) 0.38389(11) 0.0523(6) Uani 1 1 d . . . . .
H2A H 0.209027 0.128909 0.338120 0.078 Uiso 1 1 calc GR . . . .
H2B H 0.251077 0.040969 0.408331 0.078 Uiso 1 1 calc GR . . . .
H2C H 0.360199 0.104197 0.371326 0.078 Uiso 1 1 calc GR . . . .
C6 C 0.0426(2) 0.4147(2) 0.22143(12) 0.0471(5) Uani 1 1 d . . . . .
H6A H 0.055598 0.327155 0.225305 0.071 Uiso 1 1 calc GR . . . .
H6B H -0.009025 0.434751 0.172020 0.071 Uiso 1 1 calc GR . . . .
H6C H -0.003655 0.441898 0.260081 0.071 Uiso 1 1 calc GR . . . .


_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 N1 2.0000(12) . ?
Zn1 N6 2.0298(12) 3_666 ?
Zn1 N4 2.0241(12) . ?
Zn1 N3 2.3116(12) . ?
N5 N6 1.2932(18) . ?
N5 N4 1.2955(18) . ?
N1 N2 1.3041(18) . ?
N1 C1 1.4780(19) . ?
N6 C13 1.5037(18) . ?
N4 C9 1.5050(18) . ?
N2 N3 1.2898(18) . ?
N3 C5 1.4964(19) . ?
C13 C15 1.524(2) . ?
C13 C14 1.529(2) . ?
C13 C16 1.531(2) . ?
C1 C3 1.510(2) . ?
C1 C4 1.537(2) . ?
C1 C2 1.517(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 C11 1.523(2) . ?
C9 C12 1.532(2) . ?
C9 C10 1.525(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C8 1.531(2) . ?
C5 C7 1.523(2) . ?
C5 C6 1.520(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
N1 Zn1 N6 117.38(5) . 3_666 ?
N1 Zn1 N4 116.53(5) . . ?
N1 Zn1 N3 59.15(5) . . ?
N6 Zn1 N3 113.47(5) 3_666 . ?
N4 Zn1 N6 120.65(5) . 3_666 ?
N4 Zn1 N3 114.10(5) . . ?
N6 N5 N4 118.52(12) . . ?
N2 N1 Zn1 101.67(9) . . ?
N2 N1 C1 113.62(12) . . ?
C1 N1 Zn1 143.72(10) . . ?
N5 N6 Zn1 121.89(10) . 3_666 ?
N5 N6 C13 110.20(11) . . ?
C13 N6 Zn1 119.26(9) . 3_666 ?
N5 N4 Zn1 120.73(9) . . ?
N5 N4 C9 109.61(11) . . ?
C9 N4 Zn1 120.85(9) . . ?
N3 N2 N1 111.58(12) . . ?
N2 N3 Zn1 87.58(8) . . ?
N2 N3 C5 112.06(12) . . ?
C5 N3 Zn1 160.32(10) . . ?
N6 C13 C15 106.52(11) . . ?
N6 C13 C14 111.03(12) . . ?
N6 C13 C16 108.70(12) . . ?
C15 C13 C14 109.22(13) . . ?
C15 C13 C16 111.21(13) . . ?
C14 C13 C16 110.12(13) . . ?
N1 C1 C3 106.97(12) . . ?
N1 C1 C4 108.31(14) . . ?
N1 C1 C2 111.02(13) . . ?
C3 C1 C4 109.78(14) . . ?
C3 C1 C2 110.56(16) . . ?
C2 C1 C4 110.13(18) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C9 C11 107.10(12) . . ?
N4 C9 C12 110.02(12) . . ?
N4 C9 C10 108.91(13) . . ?
C11 C9 C12 109.17(14) . . ?
C11 C9 C10 110.75(13) . . ?
C10 C9 C12 110.82(14) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C5 C8 109.30(13) . . ?
N3 C5 C7 108.42(13) . . ?
N3 C5 C6 111.82(14) . . ?
C7 C5 C8 108.74(16) . . ?
C6 C5 C8 109.50(17) . . ?
C6 C5 C7 109.02(15) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Zn1 N1 N2 N3 1.47(13) . . . . ?
Zn1 N1 C1 C3 -22.8(2) . . . . ?
Zn1 N1 C1 C4 95.5(2) . . . . ?
Zn1 N1 C1 C2 -143.52(18) . . . . ?
Zn1 N6 C13 C15 48.87(14) 3_666 . . . ?
Zn1 N6 C13 C14 167.67(10) 3_666 . . . ?
Zn1 N6 C13 C16 -71.04(14) 3_666 . . . ?
Zn1 N4 C9 C11 42.83(15) . . . . ?
Zn1 N4 C9 C12 161.37(11) . . . . ?
Zn1 N4 C9 C10 -76.98(14) . . . . ?
Zn1 N3 C5 C8 89.2(3) . . . . ?
Zn1 N3 C5 C7 -29.2(4) . . . . ?
Zn1 N3 C5 C6 -149.4(3) . . . . ?
N5 N6 C13 C15 -162.77(12) . . . . ?
N5 N6 C13 C14 -43.96(17) . . . . ?
N5 N6 C13 C16 77.32(15) . . . . ?
N5 N4 C9 C11 -169.53(12) . . . . ?
N5 N4 C9 C12 -50.99(17) . . . . ?
N5 N4 C9 C10 70.66(15) . . . . ?
N1 N2 N3 Zn1 -1.24(11) . . . . ?
N1 N2 N3 C5 177.53(12) . . . . ?
N6 N5 N4 Zn1 -34.50(17) . . . . ?
N6 N5 N4 C9 177.81(12) . . . . ?
N4 N5 N6 Zn1 -35.04(17) . . . 3_666 ?
N4 N5 N6 C13 177.58(12) . . . . ?
N2 N1 C1 C3 171.57(13) . . . . ?
N2 N1 C1 C4 -70.16(17) . . . . ?
N2 N1 C1 C2 50.9(2) . . . . ?
N2 N3 C5 C8 -87.17(17) . . . . ?
N2 N3 C5 C7 154.46(14) . . . . ?
N2 N3 C5 C6 34.24(19) . . . . ?
C1 N1 N2 N3 172.83(12) . . . . ?

_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
;
####################################################################### 
# 
# 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_znbu2n3_0m
_database_code_depnum_ccdc_archive 'CCDC 2324600'
loop_
_audit_author_name
_audit_author_address
'Essi Barkas'
;Jyvaskyla University
Finland
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Zn(SSiPh3)2TMEDA
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H46 N2 S2 Si2 Zn'
_chemical_formula_weight         764.48

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic'
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   10.986(5)
_cell_length_b                   11.629(6)
_cell_length_c                   31.308(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4000(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9567
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_T_max  0.9162
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41170
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7024
_reflns_number_gt                6704
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0238P)²+0.9627P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(7)
_refine_ls_number_reflns         7024
_refine_ls_number_parameters     462
_refine_ls_number_restraints     433
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_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 0.52159(2) 0.31780(2) 0.656885(7) 0.03836(7) Uani 1 1 d U A .
Si1 Si 0.22393(5) 0.45118(5) 0.666636(17) 0.03726(13) Uani 1 1 d U . .
S1 S 0.59944(6) 0.30803(5) 0.590380(17) 0.05052(15) Uani 1 1 d U . .
S2 S 0.39583(5) 0.43362(6) 0.694787(18) 0.05074(15) Uani 1 1 d U . .
Si2 Si 0.62767(6) 0.47095(5) 0.563597(18) 0.03885(13) Uani 1 1 d U . .
N1 N 0.4856(2) 0.13763(17) 0.67091(6) 0.0563(5) Uani 1 1 d U A .
C2 C 0.18148(18) 0.3255(2) 0.63268(6) 0.0382(4) Uani 1 1 d U . .
C3 C 0.7702(2) 0.46397(18) 0.53082(6) 0.0390(5) Uani 1 1 d U . .
N2 N 0.67252(18) 0.2951(2) 0.70002(7) 0.0609(6) Uani 1 1 d U . .
C5 C 0.6531(2) 0.59075(19) 0.60281(7) 0.0484(5) Uani 1 1 d U . .
C6 C 0.7895(2) 0.5426(2) 0.49815(7) 0.0472(5) Uani 1 1 d U . .
H6A H 0.7287 0.5952 0.4916 0.057 Uiso 1 1 calc R . .
C7 C 0.4286(2) 0.4244(2) 0.50858(8) 0.0532(6) Uani 1 1 d U . .
H7A H 0.4423 0.3481 0.5160 0.064 Uiso 1 1 calc R . .
C8 C 0.49831(19) 0.50922(18) 0.52744(7) 0.0432(5) Uani 1 1 d U . .
C9 C 0.1132(2) 0.46840(18) 0.71194(6) 0.0400(5) Uani 1 1 d U . .
C10 C 0.2472(2) 0.3014(2) 0.59605(7) 0.0456(5) Uani 1 1 d U . .
H10A H 0.3111 0.3496 0.5884 0.055 Uiso 1 1 calc R . .
C11 C 0.2066(2) 0.5854(2) 0.63416(7) 0.0444(5) Uani 1 1 d U . .
C12 C 0.0854(2) 0.2530(2) 0.64214(8) 0.0521(6) Uani 1 1 d U . .
H12A H 0.0388 0.2670 0.6664 0.063 Uiso 1 1 calc R . .
C13 C 0.8647(2) 0.3879(2) 0.53952(8) 0.0532(6) Uani 1 1 d U . .
H13A H 0.8551 0.3339 0.5612 0.064 Uiso 1 1 calc R . .
C14 C 0.3393(3) 0.4495(3) 0.47906(9) 0.0675(7) Uani 1 1 d U . .
H14A H 0.2935 0.3906 0.4670 0.081 Uiso 1 1 calc R . .
C15 C 0.9717(3) 0.3903(3) 0.51691(9) 0.0654(7) Uani 1 1 d U . .
H15A H 1.0337 0.3389 0.5235 0.079 Uiso 1 1 calc R . .
C16 C 0.7679(3) 0.6332(3) 0.60978(11) 0.0756(9) Uani 1 1 d U . .
H16A H 0.8334 0.6014 0.5951 0.091 Uiso 1 1 calc R . .
C17 C 0.8961(3) 0.5447(3) 0.47531(8) 0.0626(7) Uani 1 1 d U . .
H17A H 0.9063 0.5980 0.4535 0.075 Uiso 1 1 calc R . .
C18 C 0.3182(3) 0.5608(3) 0.46757(11) 0.0775(9) Uani 1 1 d U . .
H18A H 0.2588 0.5778 0.4474 0.093 Uiso 1 1 calc R . .
C19 C 0.2207(2) 0.2082(2) 0.57065(7) 0.0546(6) Uani 1 1 d U . .
H19A H 0.2680 0.1926 0.5467 0.065 Uiso 1 1 calc R . .
C20 C 0.0570(2) 0.1601(2) 0.61632(9) 0.0624(7) Uani 1 1 d U . .
H20A H -0.0081 0.1126 0.6233 0.075 Uiso 1 1 calc R . .
C21 C 0.4963(5) 0.0670(2) 0.63233(10) 0.1065(14) Uani 1 1 d U . .
H21A H 0.4329 0.0874 0.6126 0.160 Uiso 1 1 calc R . .
H21B H 0.4889 -0.0127 0.6398 0.160 Uiso 1 1 calc R . .
H21C H 0.5741 0.0802 0.6193 0.160 Uiso 1 1 calc R . .
C22 C -0.0465(3) 0.4983(3) 0.78047(9) 0.0712(8) Uani 1 1 d U . .
H22A H -0.0983 0.5097 0.8036 0.085 Uiso 1 1 calc R . .
C23 C 0.1167(3) 0.3995(3) 0.74762(8) 0.0710(8) Uani 1 1 d U . .
H23A H 0.1745 0.3412 0.7491 0.085 Uiso 1 1 calc R . .
C24 C 0.2409(3) 0.6906(2) 0.65063(9) 0.0666(7) Uani 1 1 d U . .
H24A H 0.2826 0.6933 0.6765 0.080 Uiso 1 1 calc R . .
C25 C 0.1247(3) 0.1385(2) 0.58068(8) 0.0578(6) Uani 1 1 d U . .
H25A H 0.1056 0.0764 0.5632 0.069 Uiso 1 1 calc R . .
C26 C 0.1551(4) 0.7900(3) 0.59199(12) 0.0900(11) Uani 1 1 d U . .
H26A H 0.1358 0.8584 0.5782 0.108 Uiso 1 1 calc R . .
C27 C 0.9873(2) 0.4685(3) 0.48455(9) 0.0674(7) Uani 1 1 d U . .
H27A H 1.0594 0.4697 0.4690 0.081 Uiso 1 1 calc R . .
C28 C 0.4727(3) 0.6215(2) 0.51515(9) 0.0628(7) Uani 1 1 d U . .
H28A H 0.5169 0.6814 0.5273 0.075 Uiso 1 1 calc R . .
C29 C 0.2147(4) 0.7917(3) 0.62964(12) 0.0838(10) Uani 1 1 d U . .
H29A H 0.2382 0.8616 0.6415 0.101 Uiso 1 1 calc R . .
C30 C 0.3676(3) 0.1196(3) 0.68988(15) 0.1062(14) Uani 1 1 d U . .
H30A H 0.3603 0.1657 0.7152 0.159 Uiso 1 1 calc R . .
H30B H 0.3584 0.0399 0.6972 0.159 Uiso 1 1 calc R . .
H30C H 0.3054 0.1412 0.6699 0.159 Uiso 1 1 calc R . .
C31 C 0.0242(3) 0.5510(2) 0.71200(10) 0.0711(8) Uani 1 1 d U . .
H31A H 0.0165 0.5989 0.6884 0.085 Uiso 1 1 calc R . .
C32 C 0.5585(3) 0.6401(2) 0.62456(10) 0.0746(9) Uani 1 1 d U . .
H32A H 0.4795 0.6146 0.6197 0.089 Uiso 1 1 calc R . .
C33 C 0.1486(3) 0.5865(2) 0.59528(9) 0.0717(8) Uani 1 1 d U . .
H33A H 0.1260 0.5171 0.5829 0.086 Uiso 1 1 calc R . .
C34 C 0.1234(4) 0.6869(3) 0.57433(10) 0.0976(11) Uani 1 1 d U . .
H34A H 0.0844 0.6849 0.5480 0.117 Uiso 1 1 calc R . .
C35 C 0.3842(3) 0.6468(3) 0.48565(11) 0.0806(9) Uani 1 1 d U . .
H35A H 0.3694 0.7228 0.4780 0.097 Uiso 1 1 calc R . .
C36 C 0.0372(3) 0.4143(4) 0.78121(9) 0.0903(11) Uani 1 1 d U . .
H36A H 0.0416 0.3655 0.8047 0.108 Uiso 1 1 calc R . .
C37 C 0.5813(4) 0.1017(3) 0.70020(15) 0.1097(15) Uani 1 1 d U . .
C38 C -0.0539(3) 0.5654(3) 0.74572(11) 0.0865(10) Uani 1 1 d U . .
H38A H -0.1129 0.6226 0.7445 0.104 Uiso 1 1 calc R . .
C39 C 0.7883(4) 0.7223(3) 0.63817(13) 0.1030(13) Uani 1 1 d U . .
H39A H 0.8667 0.7508 0.6420 0.124 Uiso 1 1 calc R . .
C40 C 0.6942(4) 0.7682(3) 0.66049(12) 0.0950(11) Uani 1 1 d U . .
H40A H 0.7081 0.8267 0.6802 0.114 Uiso 1 1 calc R . .
C41A C 0.6371(13) 0.1756(8) 0.7222(4) 0.083(3) Uani 0.458(16) 1 d PU A 1
H41A H 0.7116 0.1405 0.7325 0.099 Uiso 0.458(16) 1 calc PR A 1
H41B H 0.5876 0.1928 0.7470 0.099 Uiso 0.458(16) 1 calc PR A 1
C41B C 0.6920(8) 0.1706(6) 0.6993(4) 0.080(3) Uani 0.542(16) 1 d PU A 2
H41C H 0.7375 0.1512 0.6738 0.096 Uiso 0.542(16) 1 calc PR A 2
H41D H 0.7417 0.1497 0.7237 0.096 Uiso 0.542(16) 1 calc PR A 2
C42 C 0.5788(4) 0.7277(3) 0.65383(12) 0.0954(11) Uani 1 1 d U . .
H42A H 0.5138 0.7590 0.6689 0.114 Uiso 1 1 calc R . .
C43 C 0.6610(3) 0.3609(4) 0.73922(10) 0.0983(13) Uani 1 1 d U A .
H43A H 0.6618 0.4415 0.7327 0.148 Uiso 1 1 calc R . .
H43B H 0.7279 0.3431 0.7578 0.148 Uiso 1 1 calc R . .
H43C H 0.5858 0.3415 0.7531 0.148 Uiso 1 1 calc R . .
C44A C 0.7838(12) 0.361(2) 0.6787(5) 0.081(3) Uani 0.50(4) 1 d PU A 3
H44A H 0.8028 0.3258 0.6517 0.122 Uiso 0.50(4) 1 calc PR A 3
H44B H 0.8534 0.3560 0.6972 0.122 Uiso 0.50(4) 1 calc PR A 3
H44C H 0.7626 0.4399 0.6744 0.122 Uiso 0.50(4) 1 calc PR A 3
C44B C 0.7887(10) 0.297(3) 0.6835(5) 0.091(6) Uani 0.50(4) 1 d PU A 4
H44D H 0.7912 0.2526 0.6577 0.136 Uiso 0.50(4) 1 calc PR A 4
H44E H 0.8444 0.2654 0.7039 0.136 Uiso 0.50(4) 1 calc PR A 4
H44F H 0.8114 0.3752 0.6773 0.136 Uiso 0.50(4) 1 calc PR A 4


_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 N2 2.155(2) . ?
Zn1 N1 2.177(2) . ?
Zn1 S1 2.2538(11) . ?
Zn1 S2 2.2651(9) . ?
Si1 C2 1.866(2) . ?
Si1 C11 1.872(3) . ?
Si1 C9 1.879(2) . ?
Si1 S2 2.0941(11) . ?
S1 Si2 2.0949(12) . ?
Si2 C8 1.871(2) . ?
Si2 C3 1.874(2) . ?
Si2 C5 1.878(2) . ?
N1 C30 1.441(4) . ?
N1 C37 1.456(4) . ?
N1 C21 1.465(4) . ?
C2 C12 1.383(3) . ?
C2 C10 1.384(3) . ?
C3 C6 1.388(3) . ?
C3 C13 1.391(3) . ?
N2 C44B 1.378(13) . ?
N2 C43 1.452(4) . ?
N2 C41B 1.463(8) . ?
N2 C44A 1.588(15) . ?
N2 C41A 1.600(10) . ?
C5 C32 1.369(4) . ?
C5 C16 1.372(4) . ?
C6 C17 1.372(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.381(3) . ?
C7 C14 1.379(4) . ?
C7 H7A 0.9300 . ?
C8 C28 1.390(3) . ?
C9 C31 1.371(3) . ?
C9 C23 1.375(3) . ?
C10 C19 1.376(3) . ?
C10 H10A 0.9300 . ?
C11 C33 1.374(4) . ?
C11 C24 1.380(4) . ?
C12 C20 1.385(4) . ?
C12 H12A 0.9300 . ?
C13 C15 1.372(4) . ?
C13 H13A 0.9300 . ?
C14 C18 1.363(4) . ?
C14 H14A 0.9300 . ?
C15 C27 1.372(4) . ?
C15 H15A 0.9300 . ?
C16 C39 1.384(4) . ?
C16 H16A 0.9300 . ?
C17 C27 1.369(4) . ?
C17 H17A 0.9300 . ?
C18 C35 1.359(5) . ?
C18 H18A 0.9300 . ?
C19 C25 1.366(4) . ?
C19 H19A 0.9300 . ?
C20 C25 1.364(4) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C36 1.341(4) . ?
C22 C38 1.342(4) . ?
C22 H22A 0.9300 . ?
C23 C36 1.378(4) . ?
C23 H23A 0.9300 . ?
C24 C29 1.377(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C29 1.348(5) . ?
C26 C34 1.366(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C35 1.373(4) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C38 1.370(4) . ?
C31 H31A 0.9300 . ?
C32 C42 1.388(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.368(4) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C41A 1.261(9) . ?
C37 C41B 1.457(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.357(5) . ?
C39 H39A 0.9300 . ?
C40 C42 1.369(5) . ?
C40 H40A 0.9300 . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?

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
N2 Zn1 N1 83.99(9) . . ?
N2 Zn1 S1 106.31(7) . . ?
N1 Zn1 S1 101.94(6) . . ?
N2 Zn1 S2 102.36(7) . . ?
N1 Zn1 S2 110.83(7) . . ?
S1 Zn1 S2 138.19(3) . . ?
C2 Si1 C11 108.52(10) . . ?
C2 Si1 C9 110.60(10) . . ?
C11 Si1 C9 104.78(10) . . ?
C2 Si1 S2 112.88(7) . . ?
C11 Si1 S2 113.69(8) . . ?
C9 Si1 S2 106.04(8) . . ?
Si2 S1 Zn1 112.36(3) . . ?
Si1 S2 Zn1 112.80(4) . . ?
C8 Si2 C3 108.28(10) . . ?
C8 Si2 C5 109.41(11) . . ?
C3 Si2 C5 105.41(11) . . ?
C8 Si2 S1 110.18(8) . . ?
C3 Si2 S1 107.68(7) . . ?
C5 Si2 S1 115.55(8) . . ?
C30 N1 C37 110.4(3) . . ?
C30 N1 C21 109.3(3) . . ?
C37 N1 C21 107.5(3) . . ?
C30 N1 Zn1 112.74(19) . . ?
C37 N1 Zn1 105.8(2) . . ?
C21 N1 Zn1 110.99(16) . . ?
C12 C2 C10 116.9(2) . . ?
C12 C2 Si1 123.10(17) . . ?
C10 C2 Si1 120.03(17) . . ?
C6 C3 C13 116.7(2) . . ?
C6 C3 Si2 120.19(17) . . ?
C13 C3 Si2 122.95(17) . . ?
C44B N2 C43 112.9(9) . . ?
C44B N2 C41B 82.9(16) . . ?
C43 N2 C41B 123.1(6) . . ?
C44B N2 C44A 28.4(8) . . ?
C43 N2 C44A 99.7(7) . . ?
C41B N2 C44A 110.9(11) . . ?
C44B N2 C41A 113.8(16) . . ?
C43 N2 C41A 94.0(6) . . ?
C41B N2 C41A 35.3(3) . . ?
C44A N2 C41A 141.8(11) . . ?
C44B N2 Zn1 118.4(7) . . ?
C43 N2 Zn1 113.47(17) . . ?
C41B N2 Zn1 103.0(3) . . ?
C44A N2 Zn1 105.7(7) . . ?
C41A N2 Zn1 101.0(3) . . ?
C32 C5 C16 117.9(2) . . ?
C32 C5 Si2 121.5(2) . . ?
C16 C5 Si2 120.5(2) . . ?
C17 C6 C3 121.8(2) . . ?
C17 C6 H6A 119.1 . . ?
C3 C6 H6A 119.1 . . ?
C8 C7 C14 122.0(3) . . ?
C8 C7 H7A 119.0 . . ?
C14 C7 H7A 119.0 . . ?
C7 C8 C28 116.1(2) . . ?
C7 C8 Si2 120.67(18) . . ?
C28 C8 Si2 123.00(19) . . ?
C31 C9 C23 115.3(2) . . ?
C31 C9 Si1 122.51(18) . . ?
C23 C9 Si1 122.22(18) . . ?
C19 C10 C2 121.9(2) . . ?
C19 C10 H10A 119.0 . . ?
C2 C10 H10A 119.0 . . ?
C33 C11 C24 116.7(3) . . ?
C33 C11 Si1 122.4(2) . . ?
C24 C11 Si1 120.5(2) . . ?
C20 C12 C2 121.5(2) . . ?
C20 C12 H12A 119.3 . . ?
C2 C12 H12A 119.3 . . ?
C15 C13 C3 121.7(2) . . ?
C15 C13 H13A 119.2 . . ?
C3 C13 H13A 119.2 . . ?
C18 C14 C7 119.9(3) . . ?
C18 C14 H14A 120.1 . . ?
C7 C14 H14A 120.1 . . ?
C13 C15 C27 120.1(3) . . ?
C13 C15 H15A 119.9 . . ?
C27 C15 H15A 119.9 . . ?
C5 C16 C39 121.4(3) . . ?
C5 C16 H16A 119.3 . . ?
C39 C16 H16A 119.3 . . ?
C27 C17 C6 120.2(3) . . ?
C27 C17 H17A 119.9 . . ?
C6 C17 H17A 119.9 . . ?
C35 C18 C14 119.9(3) . . ?
C35 C18 H18A 120.0 . . ?
C14 C18 H18A 120.0 . . ?
C25 C19 C10 119.9(2) . . ?
C25 C19 H19A 120.1 . . ?
C10 C19 H19A 120.1 . . ?
C25 C20 C12 119.9(2) . . ?
C25 C20 H20A 120.0 . . ?
C12 C20 H20A 120.0 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C36 C22 C38 118.6(3) . . ?
C36 C22 H22A 120.7 . . ?
C38 C22 H22A 120.7 . . ?
C36 C23 C9 122.0(3) . . ?
C36 C23 H23A 119.0 . . ?
C9 C23 H23A 119.0 . . ?
C29 C24 C11 121.4(3) . . ?
C29 C24 H24A 119.3 . . ?
C11 C24 H24A 119.3 . . ?
C19 C25 C20 120.0(2) . . ?
C19 C25 H25A 120.0 . . ?
C20 C25 H25A 120.0 . . ?
C29 C26 C34 119.4(3) . . ?
C29 C26 H26A 120.3 . . ?
C34 C26 H26A 120.3 . . ?
C17 C27 C15 119.6(2) . . ?
C17 C27 H27A 120.2 . . ?
C15 C27 H27A 120.2 . . ?
C35 C28 C8 122.1(3) . . ?
C35 C28 H28A 119.0 . . ?
C8 C28 H28A 119.0 . . ?
C26 C29 C24 120.4(3) . . ?
C26 C29 H29A 119.8 . . ?
C24 C29 H29A 119.8 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C31 C38 122.2(3) . . ?
C9 C31 H31A 118.9 . . ?
C38 C31 H31A 118.9 . . ?
C5 C32 C42 121.0(3) . . ?
C5 C32 H32A 119.5 . . ?
C42 C32 H32A 119.5 . . ?
C34 C33 C11 121.8(3) . . ?
C34 C33 H33A 119.1 . . ?
C11 C33 H33A 119.1 . . ?
C26 C34 C33 120.2(3) . . ?
C26 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C18 C35 C28 120.0(3) . . ?
C18 C35 H35A 120.0 . . ?
C28 C35 H35A 120.0 . . ?
C22 C36 C23 120.8(3) . . ?
C22 C36 H36A 119.6 . . ?
C23 C36 H36A 119.6 . . ?
C41A C37 N1 120.0(5) . . ?
C41A C37 C41B 39.5(5) . . ?
N1 C37 C41B 115.7(4) . . ?
C22 C38 C31 121.0(3) . . ?
C22 C38 H38A 119.5 . . ?
C31 C38 H38A 119.5 . . ?
C40 C39 C16 120.1(3) . . ?
C40 C39 H39A 119.9 . . ?
C16 C39 H39A 119.9 . . ?
C39 C40 C42 119.5(3) . . ?
C39 C40 H40A 120.3 . . ?
C42 C40 H40A 120.3 . . ?
C37 C41A N2 118.3(7) . . ?
C37 C41A H41A 107.7 . . ?
N2 C41A H41A 107.7 . . ?
C37 C41A H41B 107.7 . . ?
N2 C41A H41B 107.7 . . ?
H41A C41A H41B 107.1 . . ?
C37 C41B N2 114.9(6) . . ?
C37 C41B H41C 108.5 . . ?
N2 C41B H41C 108.5 . . ?
C37 C41B H41D 108.5 . . ?
N2 C41B H41D 108.5 . . ?
H41C C41B H41D 107.5 . . ?
C40 C42 C32 120.1(3) . . ?
C40 C42 H42A 120.0 . . ?
C32 C42 H42A 120.0 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44A H44A 109.5 . . ?
N2 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
N2 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
N2 C44B H44D 109.5 . . ?
N2 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
N2 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.034
####################################################################### 
# 
# 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_batch3_c4_r1
_database_code_depnum_ccdc_archive 'CCDC 2324599'
loop_
_audit_author_name
_audit_author_address
'Essi Barkas'
;Jyvaskyla University
Finland
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Zn2(triaz)2(SSiPh3)2
_chemical_formula_moiety         '2(C26 H33 N3 S Si Zn)'
_chemical_formula_sum            'C52 H66 N6 S2 Si2 Zn2'
_chemical_formula_weight         1026.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H33 N3 Zn1 S1 Si1'
_chemical_oxdiff_usercomment     Zn(triaz)2+Thiol
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'

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

_cell_length_a                   17.7677(2)
_cell_length_b                   19.2739(2)
_cell_length_c                   16.2548(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.7230(10)
_cell_angle_gamma                90
_cell_volume                     5331.08(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13515
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.4580
_cell_measurement_theta_min      2.5520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -2 -10 0.0754
0 12 -3 0.0965
-5 6 9 0.0756
-4 9 7 0.0730
-10 -4 6 0.1101
8 6 -8 0.0910
2 6 -9 0.1038
-7 4 -5 0.1132
-11 1 -1 0.1016
-4 -6 9 0.1032
-6 -10 5 0.0854
-4 -7 -7 0.0926
1 3 -10 0.0955
6 10 -5 0.0918
6 10 0 0.1143
10 6 -4 0.0928
-9 -2 -3 0.0941
-2 -11 6 0.0813
4 -8 -8 0.0591
-1 -12 3 0.0766
7 -9 -6 0.0331
8 -7 -7 0.0368
10 2 1 0.1378
8 -8 -5 0.0331
5 -11 1 0.0705

_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.131
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9973 -2.0032 -9.9913 0.6110 0.1653 -0.7411
0.0019 11.9873 -3.0097 -0.6631 -0.1967 -0.7265
-4.9967 5.9990 8.9880 -0.8320 -0.2308 0.4989
-3.9969 8.9951 6.9865 -0.9413 -0.2278 0.2119
-9.9914 -3.9920 5.9992 0.0406 -0.6826 0.7040
7.9943 5.9895 -8.0001 -0.0590 0.4247 -0.9300
2.0009 5.9901 -8.9999 0.0379 -0.1450 -0.9686
-6.9909 3.9952 -5.0013 0.0372 -0.8157 -0.5108
-10.9880 1.0004 -1.0012 0.0667 -1.0280 -0.0458
-3.9988 -5.9898 8.9997 -0.0227 -0.0348 0.9820
-5.9959 -9.9874 5.0060 0.4700 -0.3001 0.8431
-3.9944 -6.9957 -6.9891 0.8659 -0.5091 -0.2398
1.0020 2.9927 -9.9964 0.3010 -0.2386 -0.9183
5.9959 9.9874 -5.0060 -0.4700 0.3001 -0.8431
5.9945 9.9895 -0.0092 -0.7264 0.4511 -0.4485
9.9911 5.9909 -4.0025 -0.2793 0.7253 -0.6278
-8.9898 -1.9979 -2.9969 0.3584 -0.8821 -0.0946
-2.0005 -10.9866 6.0067 0.4564 0.0986 0.9359
3.9973 -7.9965 -7.9868 0.9245 0.1888 -0.3317
-1.0008 -11.9871 3.0097 0.6707 0.1067 0.7333
6.9935 -8.9952 -5.9868 0.8673 0.5277 -0.1532
7.9929 -6.9977 -6.9881 0.7748 0.5698 -0.3204
9.9893 1.9969 0.9982 -0.2634 0.9116 -0.0699
7.9923 -7.9959 -4.9884 0.7403 0.6390 -0.1218
4.9935 -10.9899 1.0105 0.6596 0.5770 0.4943

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23238
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.790
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1947
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -20.00   1.00    1.00    --  -42.17 -37.00  90.00   90
  2  ω    -86.00 -14.00   1.00    1.00    --  -42.17 125.00   0.00   72
  3  ω     19.00 113.00   1.00    1.00    --   42.17  37.00-120.00   94
  4  ω     40.00 141.00   1.00    5.00    --  112.00 -61.00 120.00  101
  5  ω     88.00 178.00   1.00    5.00    --  112.00  45.00-150.00   90
  6  ω    108.00 178.00   1.00    5.00    --  112.00 111.00 150.00   70
  7  ω    104.00 176.00   1.00    5.00    --  112.00 111.00  90.00   72
  8  ω    103.00 178.00   1.00    5.00    --  112.00  77.00-120.00   75
  9  ω     44.00 104.00   1.00    5.00    --  112.00 -94.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076088000
_diffrn_orient_matrix_UB_12      -0.0681947000
_diffrn_orient_matrix_UB_13      -0.0512872000
_diffrn_orient_matrix_UB_21      0.0900008000
_diffrn_orient_matrix_UB_22      -0.0088255000
_diffrn_orient_matrix_UB_23      0.0302450000
_diffrn_orient_matrix_UB_31      -0.0067416000
_diffrn_orient_matrix_UB_32      -0.0407777000
_diffrn_orient_matrix_UB_33      0.0789789000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9390
_reflns_number_total             10967
_reflns_odcompleteness_completeness 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10967
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+0.6266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C34A) \\sim Ueq, Uanis(C34B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C34A) = Uanis(C34B)
3. Others
 Fixed Sof: C32A(0.85) H32A(0.85) H32B(0.85) H32C(0.85) C33A(0.85) H33A(0.85)
 H33B(0.85) H33C(0.85) C34A(0.85) H34A(0.85) H34B(0.85) H34C(0.85) C33B(0.15)
 H33D(0.15) H33E(0.15) H33F(0.15) C32B(0.15) H32D(0.15) H32E(0.15) H32F(0.15)
 C34B(0.15) H34D(0.15) H34E(0.15) H34F(0.15)
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C22(H22), C20(H20), C14(H14), C46(H46), C23(H23),
 C40(H40), C16(H16), C42(H42), C13(H13), C26(H26), C12(H12), C24(H24), C48(H48),
  C39(H39), C45(H45), C25(H25), C52(H52), C19(H19), C17(H17), C18(H18),
 C50(H50), C44(H44), C49(H49), C38(H38), C36(H36), C51(H51), C43(H43), C37(H37)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C), C32A(H32A,H32B,H32C), C28(H28A,H28B,H28C), C8(H8A,H8B,H8C),
 C4(H4A,H4B,H4C), C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C7(H7A,H7B,H7C),
 C33B(H33D,H33E,H33F), C32B(H32D,H32E,H32F), C34B(H34D,H34E,H34F)
;
_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
Zn2 Zn 1.04284(2) 0.02314(2) 0.42711(2) 0.01865(6) Uani 1 1 d . . . . .
Zn1 Zn 0.57111(2) 0.51485(2) 0.45761(2) 0.02016(6) Uani 1 1 d . . . . .
S1 S 0.53020(2) 0.41652(2) 0.51689(2) 0.01937(8) Uani 1 1 d . . . . .
S2 S 0.91131(2) 0.01557(2) 0.42947(2) 0.01853(8) Uani 1 1 d . . . . .
Si1 Si 0.48305(2) 0.33885(2) 0.42243(3) 0.01673(9) Uani 1 1 d . . . . .
Si2 Si 0.85382(2) 0.11406(2) 0.41659(3) 0.01842(9) Uani 1 1 d . . . . .
N6 N 1.10587(8) 0.09493(7) 0.38267(9) 0.0206(3) Uani 1 1 d . . . . .
N4 N 1.07012(8) 0.00047(7) 0.31535(9) 0.0222(3) Uani 1 1 d . . . . .
N5 N 1.10724(8) 0.05853(7) 0.31580(9) 0.0222(3) Uani 1 1 d . . . . .
N3 N 0.59427(8) 0.53771(8) 0.34363(9) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.66874(9) 0.54615(7) 0.38009(10) 0.0237(3) Uani 1 1 d . . . . .
N1 N 0.68473(8) 0.53615(7) 0.46248(10) 0.0225(3) Uani 1 1 d . . . . .
C15 C 0.45559(9) 0.26517(8) 0.48294(10) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.55983(9) 0.32027(8) 0.36701(11) 0.0192(3) Uani 1 1 d . . . . .
C21 C 0.39202(9) 0.36643(8) 0.33787(10) 0.0193(3) Uani 1 1 d . . . . .
C47 C 0.92086(10) 0.18595(8) 0.47224(11) 0.0219(3) Uani 1 1 d . . . . .
C41 C 0.77155(9) 0.10551(9) 0.46645(11) 0.0219(3) Uani 1 1 d . . . . .
C10 C 0.63687(10) 0.34517(9) 0.39727(12) 0.0240(3) Uani 1 1 d . . . . .
H10 H 0.6532 0.3678 0.4514 0.029 Uiso 1 1 calc R . . . .
C11 C 0.68979(10) 0.33737(9) 0.34961(13) 0.0277(4) Uani 1 1 d . . . . .
H11 H 0.7417 0.3550 0.3711 0.033 Uiso 1 1 calc R . . . .
C22 C 0.33341(10) 0.31743(9) 0.30294(12) 0.0250(3) Uani 1 1 d . . . . .
H22 H 0.3386 0.2717 0.3256 0.030 Uiso 1 1 calc R . . . .
C35 C 0.82002(10) 0.13530(9) 0.29962(11) 0.0240(3) Uani 1 1 d . . . . .
C20 C 0.40919(10) 0.27928(10) 0.53795(12) 0.0265(3) Uani 1 1 d . . . . .
H20 H 0.3942 0.3258 0.5448 0.032 Uiso 1 1 calc R . . . .
C14 C 0.53811(10) 0.28677(9) 0.28725(12) 0.0260(3) Uani 1 1 d . . . . .
H14 H 0.4862 0.2693 0.2653 0.031 Uiso 1 1 calc R . . . .
C46 C 0.74693(11) 0.04210(10) 0.49082(13) 0.0290(4) Uani 1 1 d . . . . .
H46 H 0.7701 0.0004 0.4786 0.035 Uiso 1 1 calc R . . . .
C23 C 0.26768(11) 0.33451(10) 0.23564(13) 0.0297(4) Uani 1 1 d . . . . .
H23 H 0.2286 0.3005 0.2126 0.036 Uiso 1 1 calc R . . . .
C40 C 0.74121(11) 0.14095(9) 0.25327(12) 0.0274(4) Uani 1 1 d . . . . .
H40 H 0.7017 0.1324 0.2810 0.033 Uiso 1 1 calc R . . . .
C31 C 1.14724(10) 0.16243(8) 0.39320(12) 0.0235(3) Uani 1 1 d . . . . .
C27 C 1.06632(11) -0.04475(10) 0.24073(12) 0.0265(3) Uani 1 1 d . . . . .
C16 C 0.47610(10) 0.19637(9) 0.47418(12) 0.0253(3) Uani 1 1 d . . . . .
H16 H 0.5074 0.1854 0.4374 0.030 Uiso 1 1 calc R . . . .
C42 C 0.73523(12) 0.16558(10) 0.48415(15) 0.0334(4) Uani 1 1 d . . . . .
H42 H 0.7506 0.2093 0.4674 0.040 Uiso 1 1 calc R . . . .
C13 C 0.59109(12) 0.27861(10) 0.23945(13) 0.0309(4) Uani 1 1 d . . . . .
H13 H 0.5752 0.2557 0.1855 0.037 Uiso 1 1 calc R . . . .
C1 C 0.76890(10) 0.54162(10) 0.51071(13) 0.0280(4) Uani 1 1 d . . . . .
C5 C 0.56578(11) 0.55004(10) 0.25028(12) 0.0289(4) Uani 1 1 d . . . . .
C26 C 0.38258(11) 0.43294(9) 0.30288(12) 0.0272(3) Uani 1 1 d . . . . .
H26 H 0.4215 0.4671 0.3257 0.033 Uiso 1 1 calc R . . . .
C12 C 0.66710(11) 0.30394(9) 0.27063(13) 0.0286(4) Uani 1 1 d . . . . .
H12 H 0.7034 0.2984 0.2381 0.034 Uiso 1 1 calc R . . . .
C24 C 0.25922(11) 0.40107(11) 0.20218(12) 0.0313(4) Uani 1 1 d . . . . .
H24 H 0.2139 0.4130 0.1569 0.038 Uiso 1 1 calc R . . . .
C48 C 0.90674(13) 0.25401(10) 0.44139(14) 0.0326(4) Uani 1 1 d . . . . .
H48 H 0.8658 0.2627 0.3901 0.039 Uiso 1 1 calc R . . . .
C39 C 0.71961(13) 0.15894(10) 0.16675(14) 0.0374(5) Uani 1 1 d . . . . .
H39 H 0.6656 0.1626 0.1357 0.045 Uiso 1 1 calc R . . . .
C45 C 0.68889(12) 0.03912(11) 0.53281(15) 0.0355(4) Uani 1 1 d . . . . .
H45 H 0.6727 -0.0045 0.5490 0.043 Uiso 1 1 calc R . . . .
C25 C 0.31712(13) 0.45032(10) 0.23504(13) 0.0334(4) Uani 1 1 d . . . . .
H25 H 0.3121 0.4957 0.2113 0.040 Uiso 1 1 calc R . . . .
C52 C 0.98135(11) 0.17550(9) 0.54718(13) 0.0297(4) Uani 1 1 d . . . . .
H52 H 0.9922 0.1298 0.5693 0.036 Uiso 1 1 calc R . . . .
C19 C 0.38495(11) 0.22642(11) 0.58239(13) 0.0327(4) Uani 1 1 d . . . . .
H19 H 0.3537 0.2369 0.6194 0.039 Uiso 1 1 calc R . . . .
C17 C 0.45128(12) 0.14344(10) 0.51877(13) 0.0328(4) Uani 1 1 d . . . . .
H17 H 0.4655 0.0968 0.5118 0.039 Uiso 1 1 calc R . . . .
C6 C 0.48960(12) 0.59111(10) 0.23431(14) 0.0343(4) Uani 1 1 d . . . . .
H6A H 0.4539 0.5669 0.2607 0.051 Uiso 1 1 calc GR . . . .
H6B H 0.4648 0.5954 0.1723 0.051 Uiso 1 1 calc GR . . . .
H6C H 0.5011 0.6374 0.2596 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.40623(11) 0.15830(11) 0.57298(13) 0.0344(4) Uani 1 1 d . . . . .
H18 H 0.3899 0.1221 0.6036 0.041 Uiso 1 1 calc R . . . .
C50 C 1.01174(13) 0.29718(10) 0.55916(15) 0.0384(5) Uani 1 1 d . . . . .
H50 H 1.0427 0.3347 0.5885 0.046 Uiso 1 1 calc R . . . .
C44 C 0.65462(12) 0.09963(12) 0.55108(14) 0.0362(4) Uani 1 1 d . . . . .
H44 H 0.6159 0.0977 0.5809 0.043 Uiso 1 1 calc R . . . .
C49 C 0.95162(14) 0.30896(10) 0.48463(15) 0.0398(5) Uani 1 1 d . . . . .
H49 H 0.9410 0.3548 0.4630 0.048 Uiso 1 1 calc R . . . .
C38 C 0.77643(15) 0.17155(11) 0.12595(13) 0.0416(5) Uani 1 1 d . . . . .
H38 H 0.7615 0.1845 0.0671 0.050 Uiso 1 1 calc R . . . .
C36 C 0.87654(13) 0.14676(14) 0.25647(14) 0.0410(5) Uani 1 1 d . . . . .
H36 H 0.9306 0.1416 0.2866 0.049 Uiso 1 1 calc R . . . .
C51 C 1.02650(13) 0.23032(11) 0.59071(15) 0.0388(5) Uani 1 1 d . . . . .
H51 H 1.0674 0.2219 0.6421 0.047 Uiso 1 1 calc R . . . .
C30 C 1.14835(13) -0.07256(12) 0.24701(14) 0.0402(5) Uani 1 1 d . . . . .
H30A H 1.1832 -0.0338 0.2441 0.060 Uiso 1 1 calc GR . . . .
H30B H 1.1453 -0.1046 0.1993 0.060 Uiso 1 1 calc GR . . . .
H30C H 1.1691 -0.0971 0.3017 0.060 Uiso 1 1 calc GR . . . .
C43 C 0.67730(13) 0.16281(11) 0.52561(16) 0.0392(5) Uani 1 1 d . . . . .
H43 H 0.6531 0.2044 0.5366 0.047 Uiso 1 1 calc R . . . .
C29 C 1.03399(14) -0.00351(12) 0.15765(13) 0.0400(5) Uani 1 1 d . . . . .
H29A H 0.9831 0.0167 0.1565 0.060 Uiso 1 1 calc GR . . . .
H29B H 1.0273 -0.0345 0.1082 0.060 Uiso 1 1 calc GR . . . .
H29C H 1.0709 0.0336 0.1549 0.060 Uiso 1 1 calc GR . . . .
C2 C 0.77411(12) 0.53189(13) 0.60466(14) 0.0390(5) Uani 1 1 d . . . . .
H2A H 0.7443 0.5686 0.6229 0.059 Uiso 1 1 calc GR . . . .
H2B H 0.8292 0.5342 0.6392 0.059 Uiso 1 1 calc GR . . . .
H2C H 0.7522 0.4866 0.6127 0.059 Uiso 1 1 calc GR . . . .
C37 C 0.85502(16) 0.16540(15) 0.17070(15) 0.0498(6) Uani 1 1 d . . . . .
H37 H 0.8942 0.1740 0.1426 0.060 Uiso 1 1 calc R . . . .
C3 C 0.81538(12) 0.48433(13) 0.48178(15) 0.0396(5) Uani 1 1 d . . . . .
H3A H 0.7961 0.4389 0.4937 0.059 Uiso 1 1 calc GR . . . .
H3B H 0.8712 0.4887 0.5131 0.059 Uiso 1 1 calc GR . . . .
H3C H 0.8086 0.4888 0.4200 0.059 Uiso 1 1 calc GR . . . .
C32A C 1.17895(19) 0.17404(18) 0.4899(2) 0.0327(7) Uani 0.85 1 d . . P A 1
H32A H 1.1360 0.1696 0.5162 0.049 Uiso 0.85 1 calc GR . P A 1
H32B H 1.2017 0.2206 0.5009 0.049 Uiso 0.85 1 calc GR . P A 1
H32C H 1.2195 0.1394 0.5147 0.049 Uiso 0.85 1 calc GR . P A 1
C28 C 1.01087(17) -0.10399(13) 0.24430(17) 0.0499(6) Uani 1 1 d . . . . .
H28A H 1.0336 -0.1320 0.2958 0.075 Uiso 1 1 calc GR . . . .
H28B H 1.0030 -0.1331 0.1931 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.9602 -0.0851 0.2463 0.075 Uiso 1 1 calc GR . . . .
C8 C 0.54829(17) 0.47917(12) 0.20567(14) 0.0476(6) Uani 1 1 d . . . . .
H8A H 0.5974 0.4532 0.2146 0.071 Uiso 1 1 calc GR . . . .
H8B H 0.5239 0.4860 0.1440 0.071 Uiso 1 1 calc GR . . . .
H8C H 0.5124 0.4531 0.2300 0.071 Uiso 1 1 calc GR . . . .
C4 C 0.80007(15) 0.61281(13) 0.4959(2) 0.0547(7) Uani 1 1 d . . . . .
H4A H 0.7931 0.6194 0.4344 0.082 Uiso 1 1 calc GR . . . .
H4B H 0.8561 0.6159 0.5272 0.082 Uiso 1 1 calc GR . . . .
H4C H 0.7711 0.6488 0.5166 0.082 Uiso 1 1 calc GR . . . .
C33A C 1.08752(18) 0.21917(14) 0.3537(2) 0.0355(6) Uani 0.85 1 d . . P A 1
H33A H 1.0636 0.2094 0.2925 0.053 Uiso 0.85 1 calc GR . P A 1
H33B H 1.1142 0.2642 0.3600 0.053 Uiso 0.85 1 calc GR . P A 1
H33C H 1.0465 0.2203 0.3831 0.053 Uiso 0.85 1 calc GR . P A 1
C34A C 1.2151(2) 0.16289(15) 0.3539(2) 0.0444(8) Uani 0.85 1 d . U P A 1
H34A H 1.2505 0.1241 0.3770 0.067 Uiso 0.85 1 calc GR . P A 1
H34B H 1.2440 0.2067 0.3679 0.067 Uiso 0.85 1 calc GR . P A 1
H34C H 1.1947 0.1582 0.2914 0.067 Uiso 0.85 1 calc GR . P A 1
C7 C 0.62582(15) 0.58922(18) 0.21854(17) 0.0580(8) Uani 1 1 d . . . . .
H7A H 0.6363 0.6343 0.2475 0.087 Uiso 1 1 calc GR . . . .
H7B H 0.6054 0.5964 0.1564 0.087 Uiso 1 1 calc GR . . . .
H7C H 0.6746 0.5623 0.2311 0.087 Uiso 1 1 calc GR . . . .
C33B C 1.1078(12) 0.2103(10) 0.3173(15) 0.052(5) Uani 0.15 1 d . . P A 2
H33D H 1.1117 0.1894 0.2638 0.078 Uiso 0.15 1 calc GR . P A 2
H33E H 1.1342 0.2555 0.3256 0.078 Uiso 0.15 1 calc GR . P A 2
H33F H 1.0523 0.2165 0.3143 0.078 Uiso 0.15 1 calc GR . P A 2
C32B C 1.1473(14) 0.1908(10) 0.4784(15) 0.040(5) Uani 0.15 1 d . . P A 2
H32D H 1.0931 0.1965 0.4804 0.060 Uiso 0.15 1 calc GR . P A 2
H32E H 1.1739 0.2360 0.4872 0.060 Uiso 0.15 1 calc GR . P A 2
H32F H 1.1752 0.1588 0.5238 0.060 Uiso 0.15 1 calc GR . P A 2
C34B C 1.2306(13) 0.1492(10) 0.3892(15) 0.0444(8) Uani 0.15 1 d . U P A 2
H34D H 1.2590 0.1213 0.4389 0.067 Uiso 0.15 1 calc GR . P A 2
H34E H 1.2577 0.1936 0.3901 0.067 Uiso 0.15 1 calc GR . P A 2
H34F H 1.2288 0.1242 0.3362 0.067 Uiso 0.15 1 calc GR . 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
Zn2 S2 2.3583(4) 3_756 ?
Zn2 S2 2.3529(4) . ?
Zn2 N6 2.0387(13) . ?
Zn2 N4 2.0573(14) . ?
Zn2 N5 2.4979(14) . ?
Zn1 S1 2.3645(4) 3_666 ?
Zn1 S1 2.3348(4) . ?
Zn1 N3 2.0579(15) . ?
Zn1 N2 2.4938(15) . ?
Zn1 N1 2.0392(14) . ?
S1 Zn1 2.3645(4) 3_666 ?
S1 Si1 2.1355(6) . ?
S2 Zn2 2.3584(4) 3_756 ?
S2 Si2 2.1372(6) . ?
Si1 C15 1.8702(17) . ?
Si1 C9 1.8731(16) . ?
Si1 C21 1.8731(16) . ?
Si2 C47 1.8806(17) . ?
Si2 C41 1.8715(17) . ?
Si2 C35 1.8672(18) . ?
N6 N5 1.300(2) . ?
N6 C31 1.480(2) . ?
N4 N5 1.298(2) . ?
N4 C27 1.479(2) . ?
N3 N2 1.295(2) . ?
N3 C5 1.474(2) . ?
N2 N1 1.301(2) . ?
N1 C1 1.479(2) . ?
C15 C20 1.406(2) . ?
C15 C16 1.393(2) . ?
C9 C10 1.399(2) . ?
C9 C14 1.400(2) . ?
C21 C22 1.400(2) . ?
C21 C26 1.393(2) . ?
C47 C48 1.401(2) . ?
C47 C52 1.388(3) . ?
C41 C46 1.393(2) . ?
C41 C42 1.395(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C35 C40 1.390(2) . ?
C35 C36 1.398(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.391(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.391(3) . ?
C31 C32A 1.526(4) . ?
C31 C33A 1.531(3) . ?
C31 C34A 1.519(3) . ?
C31 C33B 1.538(17) . ?
C31 C32B 1.49(2) . ?
C31 C34B 1.52(2) . ?
C27 C30 1.529(3) . ?
C27 C29 1.529(3) . ?
C27 C28 1.520(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(3) . ?
C1 C2 1.515(3) . ?
C1 C3 1.532(3) . ?
C1 C4 1.524(3) . ?
C5 C6 1.525(3) . ?
C5 C8 1.536(3) . ?
C5 C7 1.514(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(3) . ?
C12 H12 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.380(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.387(3) . ?
C25 H25 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.391(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C18 H18 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.384(4) . ?
C50 C51 1.384(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.383(3) . ?
C49 H49 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.381(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(3) . ?
C51 H51 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C43 H43 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C37 H37 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 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
S2 Zn2 S2 91.517(15) . 3_756 ?
S2 Zn2 N5 134.62(4) 3_756 . ?
S2 Zn2 N5 133.86(4) . . ?
N6 Zn2 S2 134.22(4) . . ?
N6 Zn2 S2 119.75(4) . 3_756 ?
N6 Zn2 N4 62.50(6) . . ?
N6 Zn2 N5 31.26(5) . . ?
N4 Zn2 S2 119.26(4) . . ?
N4 Zn2 S2 134.70(4) . 3_756 ?
N4 Zn2 N5 31.24(5) . . ?
S1 Zn1 S1 92.217(15) . 3_666 ?
S1 Zn1 N2 138.52(4) . . ?
S1 Zn1 N2 128.95(4) 3_666 . ?
N3 Zn1 S1 135.39(4) . . ?
N3 Zn1 S1 113.43(4) . 3_666 ?
N3 Zn1 N2 31.23(5) . . ?
N1 Zn1 S1 132.50(4) . 3_666 ?
N1 Zn1 S1 124.72(4) . . ?
N1 Zn1 N3 62.59(6) . . ?
N1 Zn1 N2 31.36(6) . . ?
Zn1 S1 Zn1 87.782(15) . 3_666 ?
Si1 S1 Zn1 112.13(2) . . ?
Si1 S1 Zn1 110.93(2) . 3_666 ?
Zn2 S2 Zn2 88.484(15) . 3_756 ?
Si2 S2 Zn2 113.41(2) . 3_756 ?
Si2 S2 Zn2 113.09(2) . . ?
C15 Si1 S1 105.19(5) . . ?
C15 Si1 C9 116.37(7) . . ?
C15 Si1 C21 107.50(7) . . ?
C9 Si1 S1 106.88(5) . . ?
C9 Si1 C21 107.21(7) . . ?
C21 Si1 S1 113.95(5) . . ?
C47 Si2 S2 112.87(6) . . ?
C41 Si2 S2 106.87(6) . . ?
C41 Si2 C47 108.79(7) . . ?
C35 Si2 S2 107.40(6) . . ?
C35 Si2 C47 107.57(8) . . ?
C35 Si2 C41 113.44(8) . . ?
N5 N6 Zn2 94.27(10) . . ?
N5 N6 C31 116.30(14) . . ?
C31 N6 Zn2 149.42(12) . . ?
N5 N4 Zn2 93.46(10) . . ?
N5 N4 C27 114.57(14) . . ?
C27 N4 Zn2 151.93(12) . . ?
N6 N5 Zn2 54.48(8) . . ?
N4 N5 Zn2 55.30(8) . . ?
N4 N5 N6 109.77(14) . . ?
N2 N3 Zn1 93.30(10) . . ?
N2 N3 C5 116.99(14) . . ?
C5 N3 Zn1 149.64(12) . . ?
N3 N2 Zn1 55.47(8) . . ?
N3 N2 N1 110.13(14) . . ?
N1 N2 Zn1 54.66(8) . . ?
N2 N1 Zn1 93.98(10) . . ?
N2 N1 C1 115.02(14) . . ?
C1 N1 Zn1 150.89(12) . . ?
C20 C15 Si1 118.48(13) . . ?
C16 C15 Si1 123.60(13) . . ?
C16 C15 C20 117.87(16) . . ?
C10 C9 Si1 122.65(13) . . ?
C10 C9 C14 117.71(15) . . ?
C14 C9 Si1 119.26(12) . . ?
C22 C21 Si1 119.39(12) . . ?
C26 C21 Si1 122.55(13) . . ?
C26 C21 C22 117.86(16) . . ?
C48 C47 Si2 119.62(14) . . ?
C52 C47 Si2 122.59(13) . . ?
C52 C47 C48 117.63(17) . . ?
C46 C41 Si2 123.26(13) . . ?
C46 C41 C42 117.88(16) . . ?
C42 C41 Si2 118.78(13) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.19(16) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.21(17) . . ?
C12 C11 H11 119.9 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.19(17) . . ?
C23 C22 H22 119.4 . . ?
C40 C35 Si2 123.21(14) . . ?
C40 C35 C36 118.20(18) . . ?
C36 C35 Si2 118.59(14) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.05(18) . . ?
C19 C20 H20 119.5 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.27(17) . . ?
C13 C14 H14 119.4 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.87(17) . . ?
C45 C46 H46 119.6 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.00(17) . . ?
C24 C23 H23 120.0 . . ?
C35 C40 H40 119.7 . . ?
C35 C40 C39 120.61(19) . . ?
C39 C40 H40 119.7 . . ?
N6 C31 C32A 105.78(17) . . ?
N6 C31 C33A 108.56(16) . . ?
N6 C31 C34A 112.62(17) . . ?
N6 C31 C33B 109.8(7) . . ?
N6 C31 C32B 107.4(7) . . ?
N6 C31 C34B 107.8(8) . . ?
C32A C31 C33A 109.5(2) . . ?
C34A C31 C32A 109.3(2) . . ?
C34A C31 C33A 111.0(2) . . ?
C32B C31 C33B 113.8(14) . . ?
C32B C31 C34B 111.1(13) . . ?
C34B C31 C33B 106.9(12) . . ?
N4 C27 C30 109.52(15) . . ?
N4 C27 C29 109.55(15) . . ?
N4 C27 C28 106.76(15) . . ?
C30 C27 C29 110.48(17) . . ?
C28 C27 C30 110.50(19) . . ?
C28 C27 C29 109.95(19) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.80(18) . . ?
C17 C16 H16 119.6 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.42(18) . . ?
C43 C42 H42 119.3 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.00(17) . . ?
C12 C13 H13 120.0 . . ?
N1 C1 C2 106.54(15) . . ?
N1 C1 C3 109.77(15) . . ?
N1 C1 C4 109.77(17) . . ?
C2 C1 C3 109.78(18) . . ?
C2 C1 C4 110.55(19) . . ?
C4 C1 C3 110.36(19) . . ?
N3 C5 C6 106.50(15) . . ?
N3 C5 C8 107.79(16) . . ?
N3 C5 C7 111.37(17) . . ?
C6 C5 C8 109.41(18) . . ?
C7 C5 C6 111.17(18) . . ?
C7 C5 C8 110.5(2) . . ?
C21 C26 H26 119.4 . . ?
C21 C26 C25 121.29(17) . . ?
C25 C26 H26 119.4 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.62(17) . . ?
C13 C12 H12 120.2 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.85(17) . . ?
C25 C24 H24 120.1 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(2) . . ?
C49 C48 H48 119.5 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.19(19) . . ?
C38 C39 H39 119.9 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.21(18) . . ?
C44 C45 H45 119.9 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.80(18) . . ?
C24 C25 H25 120.1 . . ?
C47 C52 H52 119.2 . . ?
C47 C52 C51 121.60(18) . . ?
C51 C52 H52 119.2 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.17(19) . . ?
C18 C19 H19 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.55(18) . . ?
C18 C17 H17 119.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.57(17) . . ?
C17 C18 H18 120.2 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C51 C50 C49 119.57(19) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.52(18) . . ?
C43 C44 H44 120.2 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.26(19) . . ?
C50 C49 H49 119.9 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(2) . . ?
C37 C36 H36 119.4 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 119.9(2) . . ?
C50 C51 H51 120.0 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.09(18) . . ?
C44 C43 H43 120.0 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C38 C37 C36 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C31 C33A H33A 109.5 . . ?
C31 C33A H33B 109.5 . . ?
C31 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31 C34A H34A 109.5 . . ?
C31 C34A H34B 109.5 . . ?
C31 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C31 C33B H33D 109.5 . . ?
C31 C33B H33E 109.5 . . ?
C31 C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C34B H34D 109.5 . . ?
C31 C34B H34E 109.5 . . ?
C31 C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

_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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.783
