# Electronic Supplementary Material (ESI) for Metallomics.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0627-yf-wj-w3
_database_code_depnum_ccdc_archive 'CCDC 1574921'
_audit_update_record             
;
2017-09-17 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H26 N14 S4 Zn2, O, C'
_chemical_formula_sum            'C23 H29 N14 O S4 Zn2'
_chemical_formula_weight         776.58
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.4181(4)
_cell_length_b                   10.6411(4)
_cell_length_c                   16.2688(6)
_cell_angle_alpha                80.586(3)
_cell_angle_beta                 89.162(3)
_cell_angle_gamma                62.190(4)
_cell_volume                     1569.83(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5573
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.6810
_cell_measurement_theta_min      3.8100
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14627
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.49
_diffrn_ambient_temperature      296.2
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7229   57.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega    0.00   87.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072   57.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072   77.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   45.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -99.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega  -14.00   38.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -77.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega  -49.00  -24.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -77.0000 -150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0210766000
_diffrn_orient_matrix_UB_12      -0.0170903000
_diffrn_orient_matrix_UB_13      0.0433104000
_diffrn_orient_matrix_UB_21      0.0186905000
_diffrn_orient_matrix_UB_22      -0.0731905000
_diffrn_orient_matrix_UB_23      -0.0000301000
_diffrn_orient_matrix_UB_31      0.0718412000
_diffrn_orient_matrix_UB_32      -0.0146459000
_diffrn_orient_matrix_UB_33      -0.0093342000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4624
_reflns_number_total             5521
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0478P)²+1.2854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1022
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N14(H14A,H14B), N7(H7A,H7B), N4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C22(H22), C23(H23), C26(H26), C34(H34), C43(H43)
2.c X=CH2 refined with riding coordinates:
 N11(H11A,H11B)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Zn2 Zn 0.34532(4) 0.40481(4) 0.68853(2) 0.03530(13) Uani 1 d . . .
S2 S 0.17493(9) 0.98876(10) 0.69997(6) 0.0465(2) Uani 1 d . . .
N10 N 0.0515(3) 0.4409(3) 0.73231(17) 0.0350(6) Uani 1 d . . .
N2 N 0.0040(3) 0.7871(3) 0.74808(17) 0.0338(6) Uani 1 d . . .
N9 N 0.1780(3) 0.4328(3) 0.76475(15) 0.0304(6) Uani 1 d . . .
C10 C 0.0163(4) 0.8225(4) 0.5252(2) 0.0399(8) Uani 1 d . . .
H10 H -0.0818 0.8636 0.5080 0.048 Uiso 1 calc . . R
N12 N 0.4912(3) 0.4837(3) 0.65743(16) 0.0307(6) Uani 1 d . . .
N6 N 0.4678(3) 0.8229(3) 0.7380(2) 0.0488(8) Uani 1 d . . .
N13 N 0.6356(3) 0.4021(3) 0.68638(17) 0.0369(7) Uani 1 d . . .
N5 N 0.4318(3) 0.7215(3) 0.77957(17) 0.0358(6) Uani 1 d . . .
N3 N -0.0972(3) 0.8209(3) 0.80616(18) 0.0448(8) Uani 1 d . . .
N14 N 0.8069(3) 0.1867(4) 0.7572(2) 0.0647(10) Uani 1 d . . .
H14A H 0.8224 0.0986 0.7711 0.078 Uiso 1 d . . GR
H14B H 0.8663 0.1901 0.7202 0.078 Uiso 1 d . . GR
N8 N 0.2052(3) 0.7001(3) 0.63508(16) 0.0293(6) Uani 1 d . . .
C18 C -0.0421(3) 0.7913(3) 0.6736(2) 0.0345(8) Uani 1 d . . .
C19 C 0.0678(4) 0.4425(5) 0.8994(2) 0.0517(10) Uani 1 d . . .
H19A H -0.0181 0.5331 0.8825 0.078 Uiso 1 calc . . GR
H19B H 0.0996 0.4352 0.9559 0.078 Uiso 1 calc . . GR
H19C H 0.0464 0.3649 0.8960 0.078 Uiso 1 calc . . GR
N11 N -0.0659(3) 0.4310(3) 0.62087(19) 0.0481(8) Uani 1 d . . .
H11A H -0.1378 0.4420 0.6509 0.058 Uiso 1 calc . . R
H11B H -0.0703 0.4224 0.5695 0.058 Uiso 1 calc . . R
C21 C 0.1845(3) 0.4336(3) 0.84351(19) 0.0341(7) Uani 1 d . . .
C22 C 0.4012(4) 0.3128(4) 0.9453(2) 0.0466(9) Uani 1 d . . .
H22 H 0.3645 0.2545 0.9736 0.056 Uiso 1 calc . . R
C23 C 0.2612(4) 0.7496(4) 0.4941(2) 0.0426(9) Uani 1 d . . .
H23 H 0.3305 0.7458 0.4565 0.051 Uiso 1 calc . . R
C24 C 0.4572(3) 0.6030(3) 0.60665(19) 0.0320(7) Uani 1 d . . .
N1 N 0.3661(3) 0.5124(3) 0.83820(15) 0.0330(6) Uani 1 d . . .
C26 C 0.5355(4) 0.2948(4) 0.9682(2) 0.0537(10) Uani 1 d . . .
H26 H 0.5938 0.2205 1.0111 0.064 Uiso 1 calc . . R
C27 C 0.5643(4) 0.6513(4) 0.5746(3) 0.0536(10) Uani 1 d . . .
H27A H 0.6136 0.6610 0.6206 0.080 Uiso 1 calc . . GR
H27B H 0.5145 0.7427 0.5378 0.080 Uiso 1 calc . . GR
H27C H 0.6339 0.5813 0.5447 0.080 Uiso 1 calc . . GR
C28 C 0.0530(3) 0.4272(3) 0.6542(2) 0.0325(7) Uani 1 d . . .
C29 C 0.5359(3) 0.6063(4) 0.8228(2) 0.0371(8) Uani 1 d . . .
N7 N 0.3936(4) 1.0343(4) 0.6521(3) 0.0788(13) Uani 1 d . . .
H7A H 0.4562 0.9907 0.6175 0.095 Uiso 1 d . . GR
H7B H 0.3172 1.1051 0.6238 0.095 Uiso 1 d . . GR
C31 C 0.4958(3) 0.4979(4) 0.86376(19) 0.0352(8) Uani 1 d . . .
N4 N -0.1519(4) 0.8669(4) 0.9356(2) 0.0750(12) Uani 1 d . . .
H4A H -0.2239 0.8461 0.9254 0.090 Uiso 1 d . . GR
H4B H -0.1177 0.8229 0.9893 0.090 Uiso 1 d . . GR
C33 C 0.3564(4) 0.9407(4) 0.6982(2) 0.0443(9) Uani 1 d . . .
C34 C 0.5842(4) 0.3864(4) 0.9277(2) 0.0487(10) Uani 1 d . . .
H34 H 0.6756 0.3742 0.9429 0.058 Uiso 1 calc . . R
O1 O 0.5339(5) 0.9432(5) 0.8853(3) 0.1303(17) Uani 1 d . . .
C36 C 0.3212(3) 0.4219(4) 0.87795(19) 0.0348(8) Uani 1 d . . .
C37 C 0.6881(4) 0.5823(4) 0.8327(3) 0.0533(10) Uani 1 d . . .
H37A H 0.7016 0.6498 0.7913 0.080 Uiso 1 calc . . GR
H37B H 0.7547 0.4856 0.8258 0.080 Uiso 1 calc . . GR
H37C H 0.7061 0.5960 0.8874 0.080 Uiso 1 calc . . GR
C38 C -0.1955(4) 0.8280(5) 0.6510(3) 0.0547(10) Uani 1 d . . .
H38A H -0.2369 0.8004 0.6992 0.082 Uiso 1 calc . . GR
H38B H -0.1970 0.7772 0.6077 0.082 Uiso 1 calc . . GR
H38C H -0.2513 0.9301 0.6315 0.082 Uiso 1 calc . . GR
C39 C 0.0627(3) 0.7682(3) 0.6090(2) 0.0304(7) Uani 1 d . . .
C40 C -0.0499(4) 0.8264(4) 0.8792(2) 0.0465(9) Uani 1 d . . .
C41 C 0.6674(3) 0.2709(4) 0.7252(2) 0.0409(9) Uani 1 d . . .
C42 C 0.3017(3) 0.6896(3) 0.57811(19) 0.0304(7) Uani 1 d . . .
C43 C 0.1163(4) 0.8148(4) 0.4681(2) 0.0480(10) Uani 1 d . . .
H43 H 0.0863 0.8536 0.4121 0.058 Uiso 1 calc . . R
Zn1 Zn 0.21560(4) 0.75472(4) 0.77574(2) 0.03605(13) Uani 1 d . . .
S1 S 0.12276(11) 0.79240(13) 0.91020(6) 0.0608(3) Uani 1 d . . .
S4 S 0.55484(10) 0.19281(10) 0.73740(7) 0.0540(3) Uani 1 d . . .
C11 C 0.1642(14) 1.0930(9) 0.8889(4) 0.199(5) Uani 1 d . . .
S3 S 0.19278(9) 0.40264(9) 0.58685(5) 0.0358(2) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 N9 2.059(3) . ?
Zn2 N12 2.074(3) . ?
Zn2 S4 2.3141(10) . ?
Zn2 S3 2.3208(9) . ?
S2 C33 1.714(4) . ?
S2 Zn1 2.4347(10) . ?
N10 N9 1.386(4) . ?
N10 C28 1.302(4) . ?
N2 N3 1.365(4) . ?
N2 C18 1.296(4) . ?
N2 Zn1 2.109(3) . ?
N9 C21 1.286(4) . ?
C10 C39 1.389(4) . ?
C10 C43 1.367(5) . ?
N12 N13 1.381(3) . ?
N12 C24 1.290(4) . ?
N6 N5 1.376(4) . ?
N6 C33 1.318(4) . ?
N13 C41 1.321(5) . ?
N5 C29 1.294(4) . ?
N5 Zn1 2.111(3) . ?
N3 C40 1.314(5) . ?
N14 C41 1.356(4) . ?
N8 C39 1.350(4) . ?
N8 C42 1.335(4) . ?
N8 Zn1 2.467(3) . ?
C18 C38 1.494(4) . ?
C18 C39 1.469(5) . ?
C19 C21 1.484(5) . ?
N11 C28 1.340(4) . ?
C21 C36 1.480(5) . ?
C22 C26 1.370(5) . ?
C22 C36 1.396(5) . ?
C23 C42 1.391(4) . ?
C23 C43 1.373(5) . ?
C24 C27 1.486(5) . ?
C24 C42 1.476(4) . ?
N1 C31 1.350(4) . ?
N1 C36 1.332(4) . ?
N1 Zn1 2.358(3) . ?
C26 C34 1.372(6) . ?
C28 S3 1.755(3) . ?
C29 C31 1.462(5) . ?
C29 C37 1.491(5) . ?
N7 C33 1.346(5) . ?
C31 C34 1.394(5) . ?
N4 C40 1.353(5) . ?
C40 S1 1.726(4) . ?
C41 S4 1.719(4) . ?
Zn1 S1 2.3968(11) . ?

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
N9 Zn2 N12 140.89(10) . . ?
N9 Zn2 S4 111.58(7) . . ?
N9 Zn2 S3 84.73(8) . . ?
N12 Zn2 S4 83.14(7) . . ?
N12 Zn2 S3 121.12(7) . . ?
S4 Zn2 S3 118.31(4) . . ?
C33 S2 Zn1 94.35(13) . . ?
C28 N10 N9 114.5(3) . . ?
N3 N2 Zn1 121.1(2) . . ?
C18 N2 N3 116.1(3) . . ?
C18 N2 Zn1 122.4(2) . . ?
N10 N9 Zn2 119.30(18) . . ?
C21 N9 Zn2 124.7(2) . . ?
C21 N9 N10 115.8(3) . . ?
C43 C10 C39 119.3(3) . . ?
N13 N12 Zn2 119.9(2) . . ?
C24 N12 Zn2 123.4(2) . . ?
C24 N12 N13 116.5(3) . . ?
C33 N6 N5 114.3(3) . . ?
C41 N13 N12 113.0(3) . . ?
N6 N5 Zn1 121.6(2) . . ?
C29 N5 N6 117.0(3) . . ?
C29 N5 Zn1 121.4(3) . . ?
C40 N3 N2 114.5(3) . . ?
C39 N8 Zn1 105.62(19) . . ?
C42 N8 C39 118.1(3) . . ?
C42 N8 Zn1 125.4(2) . . ?
N2 C18 C38 123.2(3) . . ?
N2 C18 C39 116.4(3) . . ?
C39 C18 C38 120.3(3) . . ?
N9 C21 C19 124.5(3) . . ?
N9 C21 C36 115.4(3) . . ?
C36 C21 C19 120.1(3) . . ?
C26 C22 C36 117.6(4) . . ?
C43 C23 C42 118.2(3) . . ?
N12 C24 C27 124.1(3) . . ?
N12 C24 C42 115.3(3) . . ?
C42 C24 C27 120.5(3) . . ?
C31 N1 Zn1 108.9(2) . . ?
C36 N1 C31 118.6(3) . . ?
C36 N1 Zn1 125.9(2) . . ?
C22 C26 C34 120.0(3) . . ?
N10 C28 N11 116.4(3) . . ?
N10 C28 S3 127.9(3) . . ?
N11 C28 S3 115.7(2) . . ?
N5 C29 C31 115.9(3) . . ?
N5 C29 C37 123.6(3) . . ?
C31 C29 C37 120.5(3) . . ?
N1 C31 C29 116.8(3) . . ?
N1 C31 C34 120.8(3) . . ?
C34 C31 C29 122.3(3) . . ?
N6 C33 S2 128.4(3) . . ?
N6 C33 N7 114.0(3) . . ?
N7 C33 S2 117.6(3) . . ?
C26 C34 C31 119.6(4) . . ?
C22 C36 C21 119.8(3) . . ?
N1 C36 C21 116.8(3) . . ?
N1 C36 C22 123.2(3) . . ?
C10 C39 C18 121.1(3) . . ?
N8 C39 C10 121.6(3) . . ?
N8 C39 C18 117.1(3) . . ?
N3 C40 N4 114.7(4) . . ?
N3 C40 S1 128.1(3) . . ?
N4 C40 S1 117.1(3) . . ?
N13 C41 N14 115.8(4) . . ?
N13 C41 S4 127.9(3) . . ?
N14 C41 S4 116.3(3) . . ?
N8 C42 C23 122.9(3) . . ?
N8 C42 C24 117.2(3) . . ?
C23 C42 C24 119.9(3) . . ?
C10 C43 C23 119.6(3) . . ?
S2 Zn1 N8 84.17(6) . . ?
N2 Zn1 S2 95.50(8) . . ?
N2 Zn1 N5 169.37(11) . . ?
N2 Zn1 N8 71.68(9) . . ?
N2 Zn1 N1 109.93(10) . . ?
N2 Zn1 S1 81.50(8) . . ?
N5 Zn1 S2 80.69(8) . . ?
N5 Zn1 N8 97.97(10) . . ?
N5 Zn1 N1 72.60(10) . . ?
N5 Zn1 S1 109.08(8) . . ?
N1 Zn1 S2 152.86(7) . . ?
N1 Zn1 N8 94.70(8) . . ?
N1 Zn1 S1 86.87(7) . . ?
S1 Zn1 S2 106.70(4) . . ?
S1 Zn1 N8 152.01(7) . . ?
C40 S1 Zn1 94.55(13) . . ?
C41 S4 Zn2 94.72(11) . . ?
C28 S3 Zn2 93.56(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_19d
_database_code_depnum_ccdc_archive 'CCDC 1574922'
_audit_update_record             
;
2017-09-17 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-04
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Mar 30 2012 14:54:36, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H58 N14 S4 Zn2'
_chemical_formula_sum            'C38 H58 N14 S4 Zn2'
_chemical_formula_weight         969.96
_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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, z-1/2'

_cell_length_a                   20.581(6)
_cell_length_b                   13.879(4)
_cell_length_c                   16.592(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4739(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5897
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.15
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.8123
_exptl_absorpt_correction_T_min  0.7234
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22390
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.77
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3630
_reflns_number_total             4921
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0580P)²+1.3785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1079
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.583533(14) 0.118907(19) 0.194620(18) 0.04126(12) Uani 1 1 d U . .
S2 S 0.67890(3) 0.05385(5) 0.25317(5) 0.0538(2) Uani 1 1 d . . .
S1 S 0.60247(4) 0.20985(5) 0.07772(4) 0.0561(2) Uani 1 1 d . . .
N6 N 0.60259(11) -0.09666(15) 0.20244(13) 0.0434(5) Uani 1 1 d . . .
N3 N 0.58590(10) 0.33645(16) 0.20288(14) 0.0489(6) Uani 1 1 d . . .
N2 N 0.57825(9) 0.25460(14) 0.24908(13) 0.0398(5) Uani 1 1 d . . .
C7 C 0.50776(11) -0.05510(17) 0.14260(15) 0.0388(5) Uani 1 1 d . . .
N7 N 0.69753(11) -0.13612(17) 0.26191(17) 0.0596(6) Uani 1 1 d . . .
C9 C 0.75539(15) -0.1179(2) 0.3108(2) 0.0688(9) Uani 1 1 d . . .
H9A H 0.7716 -0.0538 0.2992 0.083 Uiso 1 1 calc R . .
H9B H 0.7890 -0.1638 0.2963 0.083 Uiso 1 1 calc R . .
C11 C 0.65641(12) -0.06493(17) 0.23779(16) 0.0432(6) Uani 1 1 d . . .
N4 N 0.61084(15) 0.40150(18) 0.08146(18) 0.0724(8) Uani 1 1 d . . .
C13 C 0.46370(11) 0.02065(18) 0.11385(14) 0.0397(5) Uani 1 1 d . . .
C14 C 0.43014(11) 0.17900(19) 0.12450(15) 0.0422(6) Uani 1 1 d . . .
C15 C 0.59905(13) 0.32099(19) 0.12594(18) 0.0502(7) Uani 1 1 d . . .
C17 C 0.42362(12) 0.0068(2) 0.04700(16) 0.0525(7) Uani 1 1 d . . .
H17 H 0.4207 -0.0535 0.0229 0.063 Uiso 1 1 calc R . .
C18 C 0.38849(14) 0.0831(3) 0.01719(18) 0.0628(8) Uani 1 1 d . . .
H18 H 0.3624 0.0754 -0.0281 0.075 Uiso 1 1 calc R . .
C20 C 0.42742(15) 0.3648(2) 0.1346(2) 0.0628(8) Uani 1 1 d . . .
H20A H 0.3949 0.4046 0.1592 0.094 Uiso 1 1 calc R . .
H20B H 0.4181 0.3578 0.0782 0.094 Uiso 1 1 calc R . .
H20C H 0.4693 0.3941 0.1412 0.094 Uiso 1 1 calc R . .
C21 C 0.39233(14) 0.1706(2) 0.05493(17) 0.0577(7) Uani 1 1 d . . .
H21 H 0.3701 0.2237 0.0346 0.069 Uiso 1 1 calc R . .
C22 C 0.49169(14) -0.15868(19) 0.12879(18) 0.0557(7) Uani 1 1 d . . .
H22A H 0.4461 -0.1688 0.1378 0.084 Uiso 1 1 calc R . .
H22B H 0.5163 -0.1980 0.1653 0.084 Uiso 1 1 calc R . .
H22C H 0.5023 -0.1759 0.0743 0.084 Uiso 1 1 calc R . .
C23 C 0.7414(2) -0.1262(3) 0.3996(2) 0.0951(13) Uani 1 1 d . . .
H23A H 0.7235 -0.1886 0.4109 0.143 Uiso 1 1 calc R . .
H23B H 0.7108 -0.0773 0.4151 0.143 Uiso 1 1 calc R . .
H23C H 0.7810 -0.1179 0.4294 0.143 Uiso 1 1 calc R . .
C31 C 0.6197(2) 0.4952(2) 0.1216(3) 0.0934(13) Uani 1 1 d . . .
H31A H 0.6538 0.5304 0.0941 0.112 Uiso 1 1 calc R . .
H31B H 0.6339 0.4841 0.1766 0.112 Uiso 1 1 calc R . .
C32 C 0.68531(18) -0.2366(2) 0.2402(2) 0.0779(10) Uani 1 1 d . . .
H32A H 0.6390 -0.2493 0.2429 0.093 Uiso 1 1 calc R . .
H32B H 0.7067 -0.2784 0.2788 0.093 Uiso 1 1 calc R . .
C41 C 0.6255(3) 0.3981(3) -0.0047(3) 0.1104(16) Uani 1 1 d . . .
H41A H 0.6088 0.4557 -0.0305 0.132 Uiso 1 1 calc R . .
H41B H 0.6039 0.3429 -0.0287 0.132 Uiso 1 1 calc R . .
C44 C 0.7095(2) -0.2594(3) 0.1571(3) 0.1084(15) Uani 1 1 d . . .
H44A H 0.6846 -0.2241 0.1181 0.163 Uiso 1 1 calc R . .
H44B H 0.7051 -0.3272 0.1471 0.163 Uiso 1 1 calc R . .
H44C H 0.7545 -0.2415 0.1528 0.163 Uiso 1 1 calc R . .
N1 N 0.46642(10) 0.10637(14) 0.15263(12) 0.0397(4) Uani 1 1 d U . .
C1 C 0.42739(12) 0.26711(19) 0.17404(17) 0.0455(6) Uani 1 1 d . . .
N5 N 0.56063(9) -0.02566(14) 0.17766(11) 0.0355(4) Uani 1 1 d . . .
C1AA C 0.5601(3) 0.5555(3) 0.1232(4) 0.140(2) Uani 1 1 d . . .
H1AA H 0.5377 0.5495 0.0727 0.210 Uiso 1 1 calc R . .
H1AB H 0.5719 0.6216 0.1318 0.210 Uiso 1 1 calc R . .
H1AC H 0.5323 0.5343 0.1661 0.210 Uiso 1 1 calc R . .
C2 C 0.6978(3) 0.3908(4) -0.0195(4) 0.168(3) Uani 1 1 d . . .
H2A H 0.7063 0.3968 -0.0762 0.252 Uiso 1 1 calc R . .
H2B H 0.7132 0.3295 -0.0008 0.252 Uiso 1 1 calc R . .
H2C H 0.7197 0.4415 0.0090 0.252 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S2 2.3688(9) . ?
Zn1 S1 2.3467(9) . ?
Zn1 N2 2.092(2) . ?
Zn1 N1 2.515(2) . ?
Zn1 N5 2.080(2) . ?
S2 C11 1.731(3) . ?
S1 C15 1.739(3) . ?
N6 C11 1.328(3) . ?
N6 N5 1.373(3) . ?
N3 N2 1.379(3) . ?
N3 C15 1.322(4) . ?
N2 C1 1.293(3) 4_655 ?
C7 C13 1.468(3) . ?
C7 C22 1.493(3) . ?
C7 N5 1.300(3) . ?
N7 C9 1.463(4) . ?
N7 C11 1.361(3) . ?
N7 C32 1.462(4) . ?
C9 C23 1.506(5) . ?
N4 C15 1.361(3) . ?
N4 C31 1.472(4) . ?
N4 C41 1.462(5) . ?
C13 C17 1.396(4) . ?
C13 N1 1.354(3) . ?
C14 C21 1.397(4) . ?
C14 N1 1.338(3) . ?
C14 C1 1.474(4) . ?
C17 C18 1.375(4) . ?
C18 C21 1.369(4) . ?
C20 C1 1.505(4) . ?
C31 C1AA 1.484(6) . ?
C32 C44 1.501(6) . ?
C41 C2 1.511(8) . ?
C1 N2 1.293(3) 4_655 ?

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 Zn1 N1 151.80(5) . . ?
S1 Zn1 S2 113.98(3) . . ?
S1 Zn1 N1 88.13(5) . . ?
N2 Zn1 S2 102.07(6) . . ?
N2 Zn1 S1 83.19(7) . . ?
N2 Zn1 N1 97.59(7) . . ?
N5 Zn1 S2 82.85(6) . . ?
N5 Zn1 S1 116.40(6) . . ?
N5 Zn1 N2 156.22(8) . . ?
N5 Zn1 N1 71.26(7) . . ?
C11 S2 Zn1 94.65(9) . . ?
C15 S1 Zn1 95.17(10) . . ?
C11 N6 N5 114.7(2) . . ?
C15 N3 N2 115.2(2) . . ?
N3 N2 Zn1 119.70(16) . . ?
C1 N2 Zn1 123.50(18) 4_655 . ?
C1 N2 N3 116.6(2) 4_655 . ?
C13 C7 C22 120.2(2) . . ?
N5 C7 C13 115.9(2) . . ?
N5 C7 C22 123.8(2) . . ?
C11 N7 C9 122.9(2) . . ?
C11 N7 C32 120.9(2) . . ?
C32 N7 C9 116.2(2) . . ?
N7 C9 C23 112.0(3) . . ?
N6 C11 S2 127.13(19) . . ?
N6 C11 N7 114.0(2) . . ?
N7 C11 S2 118.8(2) . . ?
C15 N4 C31 120.1(3) . . ?
C15 N4 C41 122.7(3) . . ?
C41 N4 C31 116.5(3) . . ?
C17 C13 C7 121.6(2) . . ?
N1 C13 C7 116.7(2) . . ?
N1 C13 C17 121.6(2) . . ?
C21 C14 C1 120.5(2) . . ?
N1 C14 C21 122.4(3) . . ?
N1 C14 C1 116.9(2) . . ?
N3 C15 S1 126.6(2) . . ?
N3 C15 N4 115.3(3) . . ?
N4 C15 S1 118.1(2) . . ?
C18 C17 C13 119.4(3) . . ?
C21 C18 C17 119.3(3) . . ?
C18 C21 C14 118.9(3) . . ?
N4 C31 C1AA 113.8(4) . . ?
N7 C32 C44 111.7(3) . . ?
N4 C41 C2 111.3(5) . . ?
C13 N1 Zn1 103.42(14) . . ?
C14 N1 Zn1 125.39(16) . . ?
C14 N1 C13 118.2(2) . . ?
N2 C1 C14 116.2(2) 4_655 . ?
N2 C1 C20 123.4(3) 4_655 . ?
C14 C1 C20 120.3(2) . . ?
N6 N5 Zn1 120.61(15) . . ?
C7 N5 Zn1 123.60(16) . . ?
C7 N5 N6 115.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bbb
_database_code_depnum_ccdc_archive 'CCDC 1574923'
_audit_update_record             
;
2017-09-17 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C26 H36 N14 S4 Zn2)'
_chemical_formula_sum            'C52 H72 N28 S8 Zn4'
_chemical_formula_weight         1607.34
_chemical_absolute_configuration ad
_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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x, -y, -z'
4 '-x, y, -z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z+1/2'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   15.137(3)
_cell_length_b                   16.265(3)
_cell_length_c                   28.910(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7118(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3934
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.158
_cell_measurement_theta_min      2.316
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_correction_T_min  0.7435
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29593
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6209
_reflns_number_total             8825
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.880
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.510(19)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8825
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1145P)²+4.5133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1975
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H6-H14C
 2.1 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 N14(H14), N13(H13), N6(H6), N7(H7), C20(H20), N4(H4), C1H(H1H), N11(H11),
 C1M(H1M), C1N(H1N), C1O(H1O), C1S(H1S)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C1P(H1PA,H1PB,
 H1PC), C1Q(H1QA,H1QB,H1QC), C1U(H1UA,H1UB,H1UC), C1V(H1VA,H1VB,H1VC), C1W(H1WA,
 H1WB,H1WC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn3 Zn 0.70931(6) 0.5000 0.5000 0.02786(19) Uani 1 d . . 2 S T P
Zn1 Zn 0.37785(4) 0.65472(4) 0.73078(2) 0.03032(15) Uani 1 d . . 1 . . .
Zn2 Zn 0.97164(6) 0.5000 0.5000 0.0304(2) Uani 1 d . . 2 S T P
S1 S 0.31984(12) 0.61159(10) 0.65707(6) 0.0429(4) Uani 1 d . . 1 . . .
S4 S 1.07067(11) 0.50294(10) 0.56634(6) 0.0463(4) Uani 1 d . . 1 . . .
S2 S 0.27551(10) 0.74608(9) 0.76325(7) 0.0438(4) Uani 1 d . . 1 . . .
S3 S 0.63052(10) 0.39247(8) 0.53114(5) 0.0354(3) Uani 1 d . . 1 . . .
N14 N 0.6515(3) 0.2431(3) 0.4988(2) 0.0429(13) Uani 1 d . . 1 . . .
H14 H 0.6169 0.2320 0.5215 0.051 Uiso 1 calc . . 1 R . .
C2 C 0.4038(3) 0.4941(3) 0.7797(2) 0.0301(12) Uani 1 d . . 1 . . .
N2 N 0.3856(3) 0.5263(2) 0.73957(15) 0.0264(10) Uani 1 d . . 1 . . .
N13 N 0.7360(3) 0.3347(3) 0.45866(15) 0.0290(10) Uani 1 d . . 1 . . .
H13 H 0.7572 0.2966 0.4413 0.035 Uiso 1 calc . . 1 R . .
C5 C 0.3433(4) 0.5080(4) 0.6650(2) 0.0336(13) Uani 1 d . . 1 . . .
C6 C 0.9198(3) 0.6787(3) 0.49074(19) 0.0273(12) Uani 1 d . . 1 . . .
N5 N 0.4427(3) 0.7616(2) 0.70886(15) 0.0231(10) Uani 1 d . . 1 . . .
N8 N 0.8628(3) 0.5579(2) 0.45065(16) 0.0263(10) Uani 1 d . . 1 . . .
N10 N 1.0069(3) 0.6609(3) 0.55390(16) 0.0290(10) Uani 1 d . . 1 . . .
C12 C 0.9158(4) 0.7680(3) 0.5009(3) 0.0363(13) Uani 1 d . . 1 . . .
H12A H 0.9614 0.7960 0.4840 0.054 Uiso 1 calc . . 1 GR . .
H12B H 0.9242 0.7767 0.5335 0.054 Uiso 1 calc . . 1 GR . .
H12C H 0.8591 0.7892 0.4918 0.054 Uiso 1 calc . . 1 GR . .
N6 N 0.4080(3) 0.8366(3) 0.72243(16) 0.0336(11) Uani 1 d . . 1 . . .
H6 H 0.4318 0.8828 0.7150 0.040 Uiso 1 calc . . 1 DR . .
C14 C 0.5373(4) 0.8416(4) 0.6555(2) 0.0380(14) Uani 1 d . . 1 . . .
H14A H 0.4930 0.8637 0.6353 0.057 Uiso 1 calc . . 1 GR . .
H14B H 0.5894 0.8288 0.6380 0.057 Uiso 1 calc . . 1 GR . .
H14C H 0.5515 0.8814 0.6789 0.057 Uiso 1 calc . . 1 DGR . .
C15 C 0.8742(3) 0.6429(3) 0.45084(19) 0.0284(12) Uani 1 d . . 1 . . .
N7 N 0.3038(4) 0.9064(3) 0.7623(2) 0.0462(15) Uani 1 d . . 1 . . .
H7 H 0.2540 0.9065 0.7767 0.055 Uiso 1 calc . . 1 R . .
C17 C 0.8210(5) 0.3778(4) 0.3783(2) 0.0432(16) Uani 1 d . . 1 . . .
H17A H 0.8553 0.3330 0.3903 0.065 Uiso 1 calc . . 1 GR . .
H17B H 0.8537 0.4051 0.3544 0.065 Uiso 1 calc . . 1 GR . .
H17C H 0.7665 0.3572 0.3659 0.065 Uiso 1 calc . . 1 GR . .
N3 N 0.3699(3) 0.4734(3) 0.70375(16) 0.0319(11) Uani 1 d . . 1 . . .
C19 C 0.6778(4) 0.3206(3) 0.4932(2) 0.0320(13) Uani 1 d . . 1 . . .
C20 C 0.8456(4) 0.6928(3) 0.4136(2) 0.0316(13) Uani 1 d . . 1 . . .
H20 H 0.8507 0.7497 0.4152 0.038 Uiso 1 calc . . 1 R . .
N12 N 0.7583(3) 0.4182(3) 0.45417(15) 0.0261(10) Uani 1 d . . 1 . . .
N1 N 0.4459(3) 0.6288(3) 0.80399(16) 0.0276(10) Uani 1 d . . 1 . . .
N4 N 0.3312(5) 0.4599(4) 0.6292(2) 0.0583(18) Uani 1 d . . 1 . . .
H4 H 0.3114 0.4807 0.6039 0.070 Uiso 1 calc . . 1 R . .
C1E C 0.4240(3) 0.5500(3) 0.81699(19) 0.0251(11) Uani 1 d . . 1 . . .
C1F C 0.5384(3) 0.6853(3) 0.66310(19) 0.0267(12) Uani 1 d . . 1 . . .
C1G C 0.5035(4) 0.7660(3) 0.6777(2) 0.0296(12) Uani 1 d . . 1 . . .
C1H C 0.5471(4) 0.6680(4) 0.6165(2) 0.0408(16) Uani 1 d . . 1 . . .
H1H H 0.5409 0.7093 0.5945 0.049 Uiso 1 calc . . 1 R . .
N11 N 1.0986(4) 0.6369(3) 0.61422(19) 0.0439(14) Uani 1 d . . 1 . . .
H11 H 1.1322 0.6042 0.6297 0.053 Uiso 1 calc . . 1 R . .
C1J C 0.8013(4) 0.4380(3) 0.41681(19) 0.0280(12) Uani 1 d . . 1 . . .
C1K C 0.3360(4) 0.8320(3) 0.7474(2) 0.0344(13) Uani 1 d . . 1 . . .
C1M C 0.8104(4) 0.6561(4) 0.3751(2) 0.0406(15) Uani 1 d . . 1 . . .
H1M H 0.7921 0.6878 0.3501 0.049 Uiso 1 calc . . 1 R . .
C1N C 0.5653(4) 0.5870(4) 0.6029(2) 0.0417(16) Uani 1 d . . 1 . . .
H1N H 0.5679 0.5734 0.5717 0.050 Uiso 1 calc . . 1 R . .
C1O C 0.5795(4) 0.5277(4) 0.6362(2) 0.0371(14) Uani 1 d . . 1 . . .
H1O H 0.5913 0.4737 0.6277 0.045 Uiso 1 calc . . 1 R . .
C1P C 0.4073(4) 0.4049(4) 0.7892(2) 0.0424(16) Uani 1 d . . 1 . . .
H1PA H 0.3508 0.3866 0.8002 0.064 Uiso 1 calc . . 1 GR . .
H1PB H 0.4515 0.3940 0.8122 0.064 Uiso 1 calc . . 1 GR . .
H1PC H 0.4219 0.3760 0.7612 0.064 Uiso 1 calc . . 1 GR . .
C1Q C 0.6783(5) 0.1762(3) 0.4685(3) 0.054(2) Uani 1 d . . 1 . . .
H1QA H 0.6514 0.1832 0.4387 0.081 Uiso 1 calc . . 1 GR . .
H1QB H 0.6597 0.1248 0.4816 0.081 Uiso 1 calc . . 1 GR . .
H1QC H 0.7414 0.1764 0.4653 0.081 Uiso 1 calc . . 1 GR . .
C1R C 0.8250(4) 0.5237(3) 0.41279(19) 0.0264(12) Uani 1 d . . 1 . . .
C1S C 0.8021(4) 0.5674(4) 0.3738(2) 0.0341(14) Uani 1 d . . 1 . . .
H1S H 0.7820 0.5408 0.3474 0.041 Uiso 1 calc . . 1 R . .
C1T C 1.0559(4) 0.6068(3) 0.5775(2) 0.0321(13) Uani 1 d . . 1 . . .
C1U C 0.3477(5) 0.9850(4) 0.7556(3) 0.0532(19) Uani 1 d . . 1 . . .
H1UA H 0.3656 0.9902 0.7239 0.080 Uiso 1 calc . . 1 GR . .
H1UB H 0.3988 0.9880 0.7753 0.080 Uiso 1 calc . . 1 GR . .
H1UC H 0.3078 1.0288 0.7633 0.080 Uiso 1 calc . . 1 GR . .
C1V C 1.0915(6) 0.7217(4) 0.6295(3) 0.067(2) Uani 1 d . . 1 . . .
H1VA H 1.1404 0.7528 0.6175 0.101 Uiso 1 calc . . 1 GR . .
H1VB H 1.0924 0.7236 0.6627 0.101 Uiso 1 calc . . 1 GR . .
H1VC H 1.0372 0.7448 0.6184 0.101 Uiso 1 calc . . 1 GR . .
C1W C 0.3510(9) 0.3682(5) 0.6311(3) 0.103(4) Uani 1 d . . 1 . . .
H1WA H 0.3148 0.3400 0.6089 0.154 Uiso 1 calc . . 1 GR . .
H1WB H 0.3387 0.3477 0.6615 0.154 Uiso 1 calc . . 1 GR . .
H1WC H 0.4122 0.3592 0.6239 0.154 Uiso 1 calc . . 1 GR . .
N9 N 0.9638(3) 0.6273(3) 0.51675(16) 0.0272(10) Uani 1 d . . 1 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn3 S3 2.3004(15) . ?
Zn3 S3 2.3004(15) 3_566 ?
Zn3 N12 2.019(4) . ?
Zn3 N12 2.019(4) 3_566 ?
Zn1 S1 2.4089(18) . ?
Zn1 S2 2.3429(17) . ?
Zn1 N2 2.108(4) . ?
Zn1 N5 2.095(4) . ?
Zn1 N1 2.392(5) . ?
Zn2 S4 2.4347(17) . ?
Zn2 S4 2.4347(17) 3_566 ?
Zn2 N8 2.374(4) 3_566 ?
Zn2 N8 2.374(4) . ?
Zn2 N9 2.129(4) . ?
Zn2 N9 2.129(4) 3_566 ?
S1 C5 1.736(6) . ?
S4 C1T 1.734(6) . ?
S2 C1K 1.732(6) . ?
S3 C19 1.755(6) . ?
N14 C19 1.332(7) . ?
N14 C1Q 1.454(8) . ?
C2 N2 1.301(7) . ?
C2 C1E 1.443(8) . ?
C2 C1P 1.479(8) . ?
N2 N3 1.366(6) . ?
N13 C19 1.351(7) . ?
N13 N12 1.406(6) . ?
C5 N3 1.318(7) . ?
C5 N4 1.309(8) . ?
C6 C12 1.484(7) . ?
C6 C15 1.465(8) . ?
C6 N9 1.307(7) . ?
N5 N6 1.385(6) . ?
N5 C1G 1.291(7) . ?
N8 C15 1.393(6) . ?
N8 C1R 1.355(7) . ?
N10 C1T 1.339(7) . ?
N10 N9 1.370(6) . ?
N6 C1K 1.309(7) . ?
C14 C1G 1.477(8) . ?
C15 C20 1.417(8) . ?
N7 C1K 1.375(7) . ?
N7 C1U 1.454(8) . ?
C17 C1J 1.511(8) . ?
C20 C1M 1.371(9) . ?
N12 C1J 1.302(7) . ?
N1 C1E 1.376(7) . ?
N1 C1F 1.345(7) 4_656 ?
N4 C1W 1.522(10) . ?
C1E C1O 1.402(8) 4_656 ?
C1F N1 1.345(7) 4_656 ?
C1F C1G 1.476(7) . ?
C1F C1H 1.382(8) . ?
C1H C1N 1.401(9) . ?
N11 C1T 1.336(8) . ?
N11 C1V 1.453(9) . ?
C1J C1R 1.443(7) . ?
C1M C1S 1.448(9) . ?
C1N C1O 1.380(9) . ?
C1O C1E 1.402(8) 4_656 ?
C1R C1S 1.378(8) . ?

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
S3 Zn3 S3 117.54(9) . 3_566 ?
N12 Zn3 S3 86.91(13) 3_566 3_566 ?
N12 Zn3 S3 86.91(13) . . ?
N12 Zn3 S3 115.76(13) . 3_566 ?
N12 Zn3 S3 115.76(13) 3_566 . ?
N12 Zn3 N12 136.9(3) . 3_566 ?
S2 Zn1 S1 107.35(7) . . ?
S2 Zn1 N1 92.41(11) . . ?
N2 Zn1 S1 80.69(13) . . ?
N2 Zn1 S2 128.10(13) . . ?
N2 Zn1 N1 72.22(16) . . ?
N5 Zn1 S1 98.34(13) . . ?
N5 Zn1 S2 84.52(12) . . ?
N5 Zn1 N2 146.43(17) . . ?
N5 Zn1 N1 102.24(16) . . ?
N1 Zn1 S1 152.68(12) . . ?
S4 Zn2 S4 104.00(9) . 3_566 ?
N8 Zn2 S4 87.79(12) . 3_566 ?
N8 Zn2 S4 153.23(11) . . ?
N8 Zn2 S4 153.23(11) 3_566 3_566 ?
N8 Zn2 S4 87.79(12) 3_566 . ?
N8 Zn2 N8 92.1(2) 3_566 . ?
N9 Zn2 S4 80.55(13) . . ?
N9 Zn2 S4 103.44(13) . 3_566 ?
N9 Zn2 S4 103.44(13) 3_566 . ?
N9 Zn2 S4 80.55(13) 3_566 3_566 ?
N9 Zn2 N8 73.30(16) . . ?
N9 Zn2 N8 102.15(16) 3_566 . ?
N9 Zn2 N8 102.15(16) . 3_566 ?
N9 Zn2 N8 73.30(16) 3_566 3_566 ?
N9 Zn2 N9 173.6(2) 3_566 . ?
C5 S1 Zn1 95.3(2) . . ?
C1T S4 Zn2 95.0(2) . . ?
C1K S2 Zn1 93.2(2) . . ?
C19 S3 Zn3 92.87(18) . . ?
C19 N14 C1Q 123.5(6) . . ?
N2 C2 C1E 117.3(5) . . ?
N2 C2 C1P 124.5(5) . . ?
C1E C2 C1P 118.2(5) . . ?
C2 N2 Zn1 121.1(4) . . ?
C2 N2 N3 117.4(4) . . ?
N3 N2 Zn1 121.5(3) . . ?
C19 N13 N12 112.8(4) . . ?
N3 C5 S1 126.1(4) . . ?
N4 C5 S1 116.6(5) . . ?
N4 C5 N3 117.3(5) . . ?
C15 C6 C12 121.7(5) . . ?
N9 C6 C12 122.2(5) . . ?
N9 C6 C15 116.1(4) . . ?
N6 N5 Zn1 117.9(3) . . ?
C1G N5 Zn1 126.2(4) . . ?
C1G N5 N6 114.8(4) . . ?
C15 N8 Zn2 107.8(3) . . ?
C1R N8 Zn2 128.0(3) . . ?
C1R N8 C15 117.6(4) . . ?
C1T N10 N9 113.6(4) . . ?
C1K N6 N5 114.9(4) . . ?
N8 C15 C6 117.1(5) . . ?
N8 C15 C20 121.9(5) . . ?
C20 C15 C6 121.0(5) . . ?
C1K N7 C1U 124.8(6) . . ?
C5 N3 N2 115.4(4) . . ?
N14 C19 S3 115.6(4) . . ?
N14 C19 N13 116.4(5) . . ?
N13 C19 S3 128.0(4) . . ?
C1M C20 C15 119.1(5) . . ?
N13 N12 Zn3 119.2(3) . . ?
C1J N12 Zn3 124.4(4) . . ?
C1J N12 N13 115.8(4) . . ?
C1E N1 Zn1 107.6(3) . . ?
C1F N1 Zn1 125.6(3) 4_656 . ?
C1F N1 C1E 119.1(5) 4_656 . ?
C5 N4 C1W 122.1(6) . . ?
N1 C1E C2 115.7(5) . . ?
N1 C1E C1O 120.9(5) . 4_656 ?
C1O C1E C2 123.4(5) 4_656 . ?
N1 C1F C1G 118.0(5) 4_656 . ?
N1 C1F C1H 122.2(5) 4_656 . ?
C1H C1F C1G 119.6(5) . . ?
N5 C1G C14 126.6(5) . . ?
N5 C1G C1F 113.9(5) . . ?
C1F C1G C14 119.5(5) . . ?
C1F C1H C1N 119.0(6) . . ?
C1T N11 C1V 123.6(6) . . ?
N12 C1J C17 123.3(5) . . ?
N12 C1J C1R 115.5(5) . . ?
C1R C1J C17 121.1(5) . . ?
N6 C1K S2 129.2(4) . . ?
N6 C1K N7 114.7(5) . . ?
N7 C1K S2 116.1(4) . . ?
C20 C1M C1S 119.2(5) . . ?
C1O C1N C1H 119.5(6) . . ?
C1N C1O C1E 119.1(6) . 4_656 ?
N8 C1R C1J 115.9(5) . . ?
N8 C1R C1S 123.7(5) . . ?
C1S C1R C1J 120.1(5) . . ?
C1R C1S C1M 118.1(5) . . ?
N10 C1T S4 128.1(4) . . ?
N11 C1T S4 116.3(4) . . ?
N11 C1T N10 115.6(5) . . ?
C6 N9 Zn2 121.3(4) . . ?
C6 N9 N10 116.0(4) . . ?
N10 N9 Zn2 122.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1125-yf-wj-xzn
_database_code_depnum_ccdc_archive 'CCDC 1574924'
_audit_update_record             
;
2017-09-17 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2017-06-10
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Mar 30 2012 14:54:36, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H58 N14 S4 Zn2'
_chemical_formula_sum            'C38 H58 N14 S4 Zn2'
_chemical_formula_weight         969.96
_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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4772(5)
_cell_length_b                   28.6250(8)
_cell_length_c                   14.2565(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.245(4)
_cell_angle_gamma                90.00
_cell_volume                     5280.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6006
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.5195
_cell_measurement_theta_min      2.9464
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25240
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -64.00  -38.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -38.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -63.00  -36.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -16.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   14.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   77.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
  7 omega  -51.00  -16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -77.0000   90.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0459374000
_diffrn_orient_matrix_UB_12      0.0024628000
_diffrn_orient_matrix_UB_13      -0.0145235000
_diffrn_orient_matrix_UB_21      -0.0295341000
_diffrn_orient_matrix_UB_22      0.0079151000
_diffrn_orient_matrix_UB_23      -0.0466092000
_diffrn_orient_matrix_UB_31      0.0050117000
_diffrn_orient_matrix_UB_32      0.0233414000
_diffrn_orient_matrix_UB_33      0.0173991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.7103
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6506
_reflns_number_total             9529
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0902P)²+3.6587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1861
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Zn2 Zn 0.32783(4) 0.189989(18) 0.76054(4) 0.04389(18) Uani 1 1 d . . .
Zn1 Zn 0.05039(4) 0.196452(17) 0.78540(4) 0.04074(18) Uani 1 1 d . . .
S1 S 0.00501(12) 0.22689(4) 0.92247(10) 0.0561(4) Uani 1 1 d . . .
S3 S 0.37097(12) 0.22136(4) 0.62564(10) 0.0595(4) Uani 1 1 d . . .
S2 S -0.09070(11) 0.15798(5) 0.67977(10) 0.0608(4) Uani 1 1 d . . .
N2 N 0.0567(3) 0.26783(12) 0.7538(2) 0.0382(8) Uani 1 1 d . . .
N9 N 0.3227(3) 0.25896(13) 0.7975(2) 0.0400(9) Uani 1 1 d . . .
N3 N 0.0344(3) 0.30170(12) 0.8140(3) 0.0454(10) Uani 1 1 d . . .
N11 N 0.3964(4) 0.31057(13) 0.6035(3) 0.0576(12) Uani 1 1 d . . .
H11 H 0.3963 0.3006 0.5465 0.069 Uiso 1 1 calc R . .
N12 N 0.2577(3) 0.12736(13) 0.7074(3) 0.0402(9) Uani 1 1 d . . .
N8 N 0.2398(3) 0.19545(13) 0.8976(3) 0.0435(9) Uani 1 1 d . . .
C10 C 0.3695(4) 0.27888(15) 0.6630(3) 0.0426(11) Uani 1 1 d . . .
C4AA C 0.0785(4) 0.28239(16) 0.6766(3) 0.0421(11) Uani 1 1 d . . .
N4 N -0.0235(4) 0.31580(13) 0.9468(3) 0.0637(14) Uani 1 1 d . . .
H4 H -0.0367 0.3041 0.9976 0.076 Uiso 1 1 calc R . .
N5 N 0.0931(3) 0.12761(13) 0.8303(2) 0.0410(9) Uani 1 1 d . . .
N13 N 0.3043(3) 0.08575(13) 0.7434(3) 0.0479(10) Uani 1 1 d . . .
C2AA C 0.0062(4) 0.28482(16) 0.8886(3) 0.0436(11) Uani 1 1 d . . .
N6 N 0.0326(3) 0.09046(14) 0.7882(3) 0.0523(10) Uani 1 1 d . . .
C18 C 0.3024(4) 0.27268(17) 0.8774(3) 0.0445(11) Uani 1 1 d . . .
C19 C 0.3929(4) 0.09068(16) 0.8126(3) 0.0484(12) Uani 1 1 d . . .
C20 C 0.1712(4) 0.11847(17) 0.9056(3) 0.0454(11) Uani 1 1 d . . .
C21 C 0.2831(3) 0.23480(18) 0.9406(3) 0.0443(11) Uani 1 1 d . . .
C22 C 0.0950(3) 0.24590(17) 0.6100(3) 0.0446(11) Uani 1 1 d . . .
C23 C 0.3142(4) 0.2399(2) 1.0414(3) 0.0664(16) Uani 1 1 d . . .
H23 H 0.3398 0.2683 1.0698 0.080 Uiso 1 1 calc R . .
C24 C 0.1785(4) 0.12392(17) 0.6317(3) 0.0459(11) Uani 1 1 d . . .
C25 C 0.2305(3) 0.15902(17) 0.9542(3) 0.0431(11) Uani 1 1 d . . .
C26 C -0.0521(4) 0.10227(17) 0.7220(4) 0.0514(12) Uani 1 1 d . . .
C27 C 0.3025(5) 0.32254(19) 0.9081(4) 0.0652(15) Uani 1 1 d . . .
H27A H 0.3725 0.3332 0.9335 0.098 Uiso 1 1 calc R . .
H27B H 0.2673 0.3252 0.9578 0.098 Uiso 1 1 calc R . .
H27C H 0.2678 0.3413 0.8528 0.098 Uiso 1 1 calc R . .
C28 C 0.1059(4) 0.1743(2) 0.4863(4) 0.0619(14) Uani 1 1 d . . .
H28 H 0.1071 0.1490 0.4457 0.074 Uiso 1 1 calc R . .
C29 C 0.0804(5) 0.33306(18) 0.6503(4) 0.0633(15) Uani 1 1 d . . .
H29A H 0.0114 0.3433 0.6181 0.095 Uiso 1 1 calc R . .
H29B H 0.1233 0.3372 0.6073 0.095 Uiso 1 1 calc R . .
H29C H 0.1076 0.3511 0.7086 0.095 Uiso 1 1 calc R . .
N14 N 0.4460(4) 0.05117(15) 0.8474(3) 0.0681(13) Uani 1 1 d . . .
H14 H 0.4926 0.0539 0.9024 0.082 Uiso 1 1 calc R . .
C31 C -0.0367(6) 0.36649(18) 0.9358(4) 0.0718(18) Uani 1 1 d . . .
C32 C 0.1323(4) 0.16852(18) 0.5881(3) 0.0457(11) Uani 1 1 d . . .
C33 C 0.4258(5) 0.36001(17) 0.6245(4) 0.0631(15) Uani 1 1 d . . .
C34 C 0.0741(4) 0.2543(2) 0.5089(3) 0.0609(15) Uani 1 1 d . . .
H34 H 0.0577 0.2842 0.4840 0.073 Uiso 1 1 calc R . .
C35 C 0.3065(5) 0.2019(2) 1.0986(4) 0.076(2) Uani 1 1 d . . .
H35 H 0.3284 0.2043 1.1663 0.092 Uiso 1 1 calc R . .
C36 C -0.0851(7) 0.3826(2) 1.0167(5) 0.104(3) Uani 1 1 d . . .
H36A H -0.1446 0.3637 1.0147 0.156 Uiso 1 1 calc R . .
H36B H -0.1056 0.4147 1.0063 0.156 Uiso 1 1 calc R . .
H36C H -0.0354 0.3793 1.0794 0.156 Uiso 1 1 calc R . .
C37 C 0.2665(4) 0.1610(2) 1.0553(3) 0.0612(15) Uani 1 1 d . . .
H37 H 0.2634 0.1348 1.0929 0.073 Uiso 1 1 calc R . .
C39 C 0.3387(6) 0.3882(2) 0.6376(6) 0.101(2) Uani 1 1 d . . .
H39A H 0.2826 0.3872 0.5788 0.151 Uiso 1 1 calc R . .
H39B H 0.3608 0.4199 0.6519 0.151 Uiso 1 1 calc R . .
H39C H 0.3163 0.3756 0.6908 0.151 Uiso 1 1 calc R . .
C40 C 0.4584(6) 0.3777(2) 0.5368(5) 0.096(2) Uani 1 1 d . . .
H40A H 0.5189 0.3612 0.5325 0.143 Uiso 1 1 calc R . .
H40B H 0.4734 0.4105 0.5443 0.143 Uiso 1 1 calc R . .
H40C H 0.4034 0.3726 0.4782 0.143 Uiso 1 1 calc R . .
C41 C 0.0782(5) 0.2179(2) 0.4477(3) 0.0687(17) Uani 1 1 d . . .
H41 H 0.0624 0.2227 0.3806 0.082 Uiso 1 1 calc R . .
N7 N -0.1179(4) 0.06848(17) 0.6793(4) 0.0830(16) Uani 1 1 d . . .
H7 H -0.1686 0.0774 0.6314 0.100 Uiso 1 1 calc R . .
C51 C 0.4343(6) 0.0041(2) 0.8032(5) 0.0797(19) Uani 1 1 d . . .
C53 C 0.1967(5) 0.07030(19) 0.9457(4) 0.0696(16) Uani 1 1 d . . .
H53A H 0.1497 0.0615 0.9822 0.104 Uiso 1 1 calc R . .
H53B H 0.2662 0.0698 0.9877 0.104 Uiso 1 1 calc R . .
H53C H 0.1908 0.0487 0.8928 0.104 Uiso 1 1 calc R . .
C54 C 0.0671(6) 0.3897(2) 0.9494(5) 0.097(2) Uani 1 1 d . . .
H54A H 0.1153 0.3779 1.0075 0.145 Uiso 1 1 calc R . .
H54B H 0.0600 0.4229 0.9553 0.145 Uiso 1 1 calc R . .
H54C H 0.0921 0.3831 0.8939 0.145 Uiso 1 1 calc R . .
C59 C 0.1384(5) 0.07930(19) 0.5840(4) 0.0746(17) Uani 1 1 d . . .
H59A H 0.1864 0.0668 0.5520 0.112 Uiso 1 1 calc R . .
H59B H 0.0730 0.0846 0.5367 0.112 Uiso 1 1 calc R . .
H59C H 0.1296 0.0575 0.6323 0.112 Uiso 1 1 calc R . .
C68 C -0.1109(7) 0.3797(2) 0.8379(5) 0.109(3) Uani 1 1 d . . .
H68A H -0.0825 0.3702 0.7862 0.164 Uiso 1 1 calc R . .
H68B H -0.1212 0.4129 0.8352 0.164 Uiso 1 1 calc R . .
H68C H -0.1759 0.3643 0.8305 0.164 Uiso 1 1 calc R . .
S4 S 0.44972(11) 0.14213(5) 0.86524(10) 0.0608(4) Uani 1 1 d . . .
N1 N 0.1250(3) 0.20383(13) 0.6480(2) 0.0402(9) Uani 1 1 d . . .
N10 N 0.3453(3) 0.29419(13) 0.7405(3) 0.0455(9) Uani 1 1 d . . .
C9 C 0.5185(6) 0.3627(2) 0.7144(6) 0.107(3) Uani 1 1 d . . .
H9A H 0.4979 0.3537 0.7711 0.161 Uiso 1 1 calc R . .
H9B H 0.5446 0.3940 0.7224 0.161 Uiso 1 1 calc R . .
H9C H 0.5716 0.3419 0.7065 0.161 Uiso 1 1 calc R . .
C11 C -0.1165(7) 0.0182(2) 0.7020(6) 0.100(2) Uani 1 1 d . . .
C12 C 0.3368(7) -0.0181(2) 0.8090(7) 0.131(3) Uani 1 1 d . . .
H12A H 0.3352 -0.0190 0.8759 0.197 Uiso 1 1 calc R . .
H12B H 0.3331 -0.0494 0.7839 0.197 Uiso 1 1 calc R . .
H12C H 0.2790 -0.0004 0.7711 0.197 Uiso 1 1 calc R . .
C14 C 0.4429(8) 0.0080(3) 0.6989(5) 0.125(3) Uani 1 1 d . . .
H14A H 0.3826 0.0233 0.6586 0.187 Uiso 1 1 calc R . .
H14B H 0.4483 -0.0227 0.6736 0.187 Uiso 1 1 calc R . .
H14C H 0.5033 0.0258 0.6989 0.187 Uiso 1 1 calc R . .
C15 C -0.0277(7) -0.0048(2) 0.6778(7) 0.125(3) Uani 1 1 d . . .
H15A H -0.0339 -0.0008 0.6095 0.188 Uiso 1 1 calc R . .
H15B H -0.0277 -0.0376 0.6924 0.188 Uiso 1 1 calc R . .
H15C H 0.0357 0.0089 0.7158 0.188 Uiso 1 1 calc R . .
C16 C 0.5281(7) -0.0238(2) 0.8639(6) 0.123(3) Uani 1 1 d . . .
H16A H 0.5907 -0.0089 0.8603 0.184 Uiso 1 1 calc R . .
H16B H 0.5255 -0.0550 0.8385 0.184 Uiso 1 1 calc R . .
H16C H 0.5265 -0.0250 0.9308 0.184 Uiso 1 1 calc R . .
C17 C -0.1157(8) 0.0131(3) 0.8109(7) 0.154(4) Uani 1 1 d . . .
H17A H -0.0573 0.0295 0.8517 0.232 Uiso 1 1 calc R . .
H17B H -0.1113 -0.0193 0.8285 0.232 Uiso 1 1 calc R . .
H17C H -0.1782 0.0261 0.8197 0.232 Uiso 1 1 calc R . .
C8 C -0.2223(8) -0.0002(3) 0.6324(8) 0.169(5) Uani 1 1 d . . .
H8A H -0.2774 0.0070 0.6606 0.253 Uiso 1 1 calc R . .
H8B H -0.2184 -0.0334 0.6246 0.253 Uiso 1 1 calc R . .
H8C H -0.2353 0.0147 0.5698 0.253 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 S3 2.3385(13) . ?
Zn2 N9 2.050(4) . ?
Zn2 N12 2.069(4) . ?
Zn2 S4 2.3306(15) . ?
Zn1 S1 2.3708(12) . ?
Zn1 S2 2.3439(14) . ?
Zn1 N2 2.099(3) . ?
Zn1 N5 2.102(4) . ?
Zn1 N1 2.448(3) . ?
S1 C2AA 1.728(5) . ?
S3 C10 1.733(4) . ?
S2 C26 1.732(5) . ?
N2 N3 1.383(5) . ?
N2 C4AA 1.285(5) . ?
N9 C18 1.304(5) . ?
N9 N10 1.382(5) . ?
N3 C2AA 1.317(6) . ?
N11 C10 1.359(6) . ?
N11 C33 1.477(6) . ?
N12 N13 1.377(5) . ?
N12 C24 1.291(6) . ?
N8 C21 1.336(6) . ?
N8 C25 1.346(6) . ?
C10 N10 1.311(5) . ?
C4AA C22 1.470(6) . ?
C4AA C29 1.500(6) . ?
N4 C2AA 1.349(6) . ?
N4 C31 1.465(6) . ?
N5 N6 1.372(5) . ?
N5 C20 1.302(6) . ?
N13 C19 1.327(6) . ?
N6 C26 1.305(6) . ?
C18 C21 1.480(6) . ?
C18 C27 1.493(7) . ?
C19 N14 1.356(6) . ?
C19 S4 1.731(5) . ?
C20 C25 1.469(7) . ?
C20 C53 1.496(7) . ?
C21 C23 1.387(6) . ?
C22 C34 1.409(6) . ?
C22 N1 1.336(6) . ?
C23 C35 1.379(8) . ?
C24 C32 1.479(7) . ?
C24 C59 1.477(6) . ?
C25 C37 1.387(6) . ?
C26 N7 1.338(6) . ?
C28 C32 1.404(6) . ?
C28 C41 1.373(8) . ?
N14 C51 1.476(7) . ?
C31 C36 1.546(7) . ?
C31 C54 1.511(9) . ?
C31 C68 1.520(9) . ?
C32 N1 1.344(6) . ?
C33 C39 1.478(8) . ?
C33 C40 1.523(7) . ?
C33 C9 1.522(9) . ?
C34 C41 1.371(7) . ?
C35 C37 1.364(8) . ?
N7 C11 1.474(8) . ?
C51 C12 1.484(10) . ?
C51 C14 1.528(9) . ?
C51 C16 1.541(9) . ?
C11 C15 1.489(11) . ?
C11 C17 1.557(11) . ?
C11 C8 1.583(11) . ?

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
N9 Zn2 S3 82.85(10) . . ?
N9 Zn2 N12 152.10(15) . . ?
N9 Zn2 S4 118.05(11) . . ?
N12 Zn2 S3 103.01(10) . . ?
N12 Zn2 S4 83.87(11) . . ?
S4 Zn2 S3 117.36(6) . . ?
S1 Zn1 N1 152.39(10) . . ?
S2 Zn1 S1 110.63(6) . . ?
S2 Zn1 N1 88.14(9) . . ?
N2 Zn1 S1 81.63(9) . . ?
N2 Zn1 S2 113.19(11) . . ?
N2 Zn1 N5 162.51(15) . . ?
N2 Zn1 N1 72.18(13) . . ?
N5 Zn1 S1 101.86(10) . . ?
N5 Zn1 S2 81.90(11) . . ?
N5 Zn1 N1 100.68(13) . . ?
C2AA S1 Zn1 95.62(15) . . ?
C10 S3 Zn2 94.87(15) . . ?
C26 S2 Zn1 95.66(17) . . ?
N3 N2 Zn1 121.3(2) . . ?
C4AA N2 Zn1 122.1(3) . . ?
C4AA N2 N3 116.5(4) . . ?
C18 N9 Zn2 123.0(3) . . ?
C18 N9 N10 115.4(4) . . ?
N10 N9 Zn2 121.5(3) . . ?
C2AA N3 N2 114.0(4) . . ?
C10 N11 C33 128.0(4) . . ?
N13 N12 Zn2 119.9(3) . . ?
C24 N12 Zn2 123.9(3) . . ?
C24 N12 N13 115.4(4) . . ?
C21 N8 C25 118.7(4) . . ?
N11 C10 S3 114.5(3) . . ?
N10 C10 S3 127.1(3) . . ?
N10 C10 N11 118.4(4) . . ?
N2 C4AA C22 115.8(4) . . ?
N2 C4AA C29 123.5(4) . . ?
C22 C4AA C29 120.6(4) . . ?
C2AA N4 C31 129.3(4) . . ?
N6 N5 Zn1 121.0(3) . . ?
C20 N5 Zn1 121.9(3) . . ?
C20 N5 N6 116.7(4) . . ?
C19 N13 N12 114.0(4) . . ?
N3 C2AA S1 127.2(3) . . ?
N3 C2AA N4 117.2(4) . . ?
N4 C2AA S1 115.6(3) . . ?
C26 N6 N5 114.1(4) . . ?
N9 C18 C21 115.3(4) . . ?
N9 C18 C27 124.1(4) . . ?
C21 C18 C27 120.5(4) . . ?
N13 C19 N14 117.2(4) . . ?
N13 C19 S4 127.6(4) . . ?
N14 C19 S4 115.2(4) . . ?
N5 C20 C25 116.0(4) . . ?
N5 C20 C53 123.1(5) . . ?
C25 C20 C53 120.8(4) . . ?
N8 C21 C18 117.8(4) . . ?
N8 C21 C23 122.1(5) . . ?
C23 C21 C18 120.0(4) . . ?
C34 C22 C4AA 121.1(4) . . ?
N1 C22 C4AA 117.5(4) . . ?
N1 C22 C34 121.3(4) . . ?
C35 C23 C21 118.6(5) . . ?
N12 C24 C32 116.0(4) . . ?
N12 C24 C59 124.2(5) . . ?
C59 C24 C32 119.7(4) . . ?
N8 C25 C20 117.3(4) . . ?
N8 C25 C37 121.9(5) . . ?
C37 C25 C20 120.6(4) . . ?
N6 C26 S2 127.3(4) . . ?
N6 C26 N7 118.4(5) . . ?
N7 C26 S2 114.3(4) . . ?
C41 C28 C32 118.9(5) . . ?
C19 N14 C51 128.4(5) . . ?
N4 C31 C36 106.2(4) . . ?
N4 C31 C54 110.0(5) . . ?
N4 C31 C68 111.9(5) . . ?
C54 C31 C36 110.0(6) . . ?
C54 C31 C68 110.9(5) . . ?
C68 C31 C36 107.7(6) . . ?
C28 C32 C24 119.4(4) . . ?
N1 C32 C24 118.6(4) . . ?
N1 C32 C28 121.7(5) . . ?
N11 C33 C39 111.8(5) . . ?
N11 C33 C40 105.9(4) . . ?
N11 C33 C9 109.2(5) . . ?
C39 C33 C40 110.2(5) . . ?
C39 C33 C9 111.1(6) . . ?
C9 C33 C40 108.5(6) . . ?
C41 C34 C22 119.4(5) . . ?
C37 C35 C23 119.7(5) . . ?
C35 C37 C25 118.9(5) . . ?
C34 C41 C28 119.3(5) . . ?
C26 N7 C11 129.8(5) . . ?
N14 C51 C12 111.0(6) . . ?
N14 C51 C14 108.7(5) . . ?
N14 C51 C16 105.1(6) . . ?
C12 C51 C14 113.3(7) . . ?
C12 C51 C16 110.2(6) . . ?
C14 C51 C16 108.1(6) . . ?
C19 S4 Zn2 94.32(17) . . ?
C22 N1 Zn1 104.8(3) . . ?
C22 N1 C32 119.2(4) . . ?
C32 N1 Zn1 124.2(3) . . ?
C10 N10 N9 113.5(4) . . ?
N7 C11 C15 110.1(6) . . ?
N7 C11 C17 107.8(6) . . ?
N7 C11 C8 103.5(7) . . ?
C15 C11 C17 114.1(8) . . ?
C15 C11 C8 110.4(7) . . ?
C17 C11 C8 110.3(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aaaa
_database_code_depnum_ccdc_archive 'CCDC 1574926'
_audit_update_record             
;
2017-09-17 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H21 Cl N7 S2 Zn, Cl'
_chemical_formula_sum            'C23 H23 Cl2 N7 S2 Zn'
_chemical_formula_weight         597.87
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z-1/2'

_cell_length_a                   20.55(3)
_cell_length_b                   7.366(12)
_cell_length_c                   17.52(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.71(3)
_cell_angle_gamma                90.00
_cell_volume                     2552(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      2.42
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.8321
_exptl_absorpt_correction_T_min  0.7243
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22246
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.03
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3154
_reflns_number_total             5200
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0936P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1690
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N7(H7), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C28(H28), C30(H30), C35(H35), C37(H37)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.28701(3) 0.46516(8) 0.50126(3) 0.0350(2) Uani 1 d . . 1 . . .
S2 S 0.25267(6) 0.23811(19) 0.58560(8) 0.0416(3) Uani 1 d . . 1 . . .
Cl1 Cl 0.36937(6) 0.66375(19) 0.56930(8) 0.0486(4) Uani 1 d . . 1 . . .
S4 S 0.19277(6) 0.6640(2) 0.53645(8) 0.0456(4) Uani 1 d . . 1 . . .
Cl2 Cl 0.5000 0.0007(3) 0.7500 0.0511(5) Uani 1 d . . 2 S T P
Cl3 Cl 0.0000 0.6554(4) 0.2500 0.0709(7) Uani 1 d . . 2 S T P
N4 N 0.0644(2) 0.6690(6) 0.4410(3) 0.0447(11) Uani 1 d . . 1 . . .
H4 H 0.0403 0.6569 0.3928 0.054 Uiso 1 calc . . 1 R . .
N2 N 0.20940(19) 0.5251(5) 0.3865(2) 0.0336(9) Uani 1 d . . 1 . . .
N5 N 0.3747(2) 0.2356(6) 0.5348(2) 0.0401(10) Uani 1 d . . 1 . . .
N6 N 0.3851(2) 0.1610(6) 0.6091(2) 0.0410(10) Uani 1 d . . 1 . . .
N7 N 0.3396(2) 0.0604(6) 0.7052(3) 0.0437(11) Uani 1 d . . 1 . . .
H7 H 0.3791 0.0130 0.7228 0.052 Uiso 1 calc . . 1 R . .
C6 C 0.2977(2) 0.4506(6) 0.3300(3) 0.0335(11) Uani 1 d . . 1 . . .
N1 N 0.33160(19) 0.4045(5) 0.4048(2) 0.0304(9) Uani 1 d . . 1 . . .
C8 C 0.2947(2) 0.0382(6) 0.7542(3) 0.0348(11) Uani 1 d . . 1 . . .
C9 C 0.1305(2) 0.6346(6) 0.4527(3) 0.0326(11) Uani 1 d . . 1 . . .
C10 C 0.1791(3) 0.5410(8) 0.2396(3) 0.0463(13) Uani 1 d . . 1 . . .
H10A H 0.1414 0.4590 0.2308 0.069 Uiso 1 calc . . 1 GR . .
H10B H 0.2030 0.5207 0.2003 0.069 Uiso 1 calc . . 1 GR . .
H10C H 0.1629 0.6638 0.2359 0.069 Uiso 1 calc . . 1 GR . .
N3 N 0.14410(19) 0.5742(5) 0.3832(2) 0.0358(9) Uani 1 d . . 1 . . .
C12 C 0.3277(2) 0.1461(7) 0.6351(3) 0.0384(12) Uani 1 d . . 1 . . .
C13 C 0.4226(2) 0.2633(7) 0.5024(3) 0.0372(11) Uani 1 d . . 1 . . .
C14 C 0.2798(3) 0.0523(7) 0.8871(3) 0.0473(13) Uani 1 d . . 1 . . .
H14 H 0.2969 0.0761 0.9410 0.057 Uiso 1 calc . . 1 R . .
C15 C 0.3286(3) 0.4429(7) 0.2678(3) 0.0437(13) Uani 1 d . . 1 . . .
H15 H 0.3048 0.4735 0.2163 0.052 Uiso 1 calc . . 1 R . .
C16 C 0.4296(3) 0.3349(7) 0.3612(3) 0.0407(12) Uani 1 d . . 1 . . .
H16 H 0.4742 0.2955 0.3728 0.049 Uiso 1 calc . . 1 R . .
C17 C 0.2258(2) 0.5087(6) 0.3206(3) 0.0339(11) Uani 1 d . . 1 . . .
C18 C 0.3953(2) 0.3411(6) 0.4200(3) 0.0339(11) Uani 1 d . . 1 . . .
C19 C 0.3955(3) 0.3886(8) 0.2852(3) 0.0464(13) Uani 1 d . . 1 . . .
H19 H 0.4177 0.3882 0.2454 0.056 Uiso 1 calc . . 1 R . .
C20 C 0.1889(3) -0.0437(8) 0.7772(4) 0.0562(16) Uani 1 d . . 1 . . .
H20 H 0.1443 -0.0817 0.7583 0.067 Uiso 1 calc . . 1 R . .
C21 C 0.2292(3) -0.0253(7) 0.7246(3) 0.0452(13) Uani 1 d . . 1 . . .
H21 H 0.2124 -0.0548 0.6712 0.054 Uiso 1 calc . . 1 R . .
C22 C 0.0279(3) 0.7218(7) 0.4950(3) 0.0428(12) Uani 1 d . . 1 . . .
C23 C 0.3199(3) 0.0753(7) 0.8357(3) 0.0423(13) Uani 1 d . . 1 . . .
H23 H 0.3641 0.1159 0.8554 0.051 Uiso 1 calc . . 1 R . .
C24 C -0.0370(3) 0.7902(8) 0.4623(4) 0.0560(15) Uani 1 d . . 1 . . .
H24 H -0.0541 0.7986 0.4075 0.067 Uiso 1 calc . . 1 R . .
C25 C -0.0516(3) 0.8308(9) 0.5930(4) 0.0659(18) Uani 1 d . . 1 . . .
H25 H -0.0778 0.8693 0.6257 0.079 Uiso 1 calc . . 1 R . .
C28 C 0.2152(3) -0.0055(8) 0.8578(4) 0.0563(16) Uani 1 d . . 1 . . .
H28 H 0.1879 -0.0199 0.8920 0.068 Uiso 1 calc . . 1 R . .
C30 C 0.0502(3) 0.7012(9) 0.5768(4) 0.0597(17) Uani 1 d . . 1 . . .
H30 H 0.0919 0.6475 0.5994 0.072 Uiso 1 calc . . 1 R . .
C35 C 0.0110(3) 0.7596(10) 0.6252(4) 0.0666(18) Uani 1 d . . 1 . . .
H35 H 0.0276 0.7500 0.6800 0.080 Uiso 1 calc . . 1 R . .
C36 C 0.4959(2) 0.2295(8) 0.5406(3) 0.0524(15) Uani 1 d . . 1 . . .
H36A H 0.5122 0.3163 0.5823 0.079 Uiso 1 calc . . 1 GR . .
H36B H 0.5208 0.2415 0.5018 0.079 Uiso 1 calc . . 1 GR . .
H36C H 0.5016 0.1091 0.5624 0.079 Uiso 1 calc . . 1 GR . .
C37 C -0.0760(3) 0.8458(9) 0.5115(5) 0.0663(19) Uani 1 d . . 1 . . .
H37 H -0.1189 0.8935 0.4895 0.080 Uiso 1 calc . . 1 R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S2 2.458(3) . ?
Zn1 Cl1 2.309(3) . ?
Zn1 S4 2.631(3) . ?
Zn1 N2 2.246(5) . ?
Zn1 N5 2.425(5) . ?
Zn1 N1 2.176(4) . ?
S2 C12 1.693(5) . ?
S4 C9 1.680(5) . ?
N4 C9 1.342(6) . ?
N4 C22 1.411(7) . ?
N2 N3 1.376(6) . ?
N2 C17 1.292(6) . ?
N5 N6 1.375(6) . ?
N5 C13 1.278(6) . ?
N6 C12 1.378(6) . ?
N7 C8 1.428(6) . ?
N7 C12 1.344(6) . ?
C6 N1 1.349(6) . ?
C6 C15 1.402(7) . ?
C6 C17 1.506(7) . ?
N1 C18 1.346(6) . ?
C8 C21 1.387(7) . ?
C8 C23 1.407(7) . ?
C9 N3 1.393(6) . ?
C10 C17 1.501(7) . ?
C13 C18 1.512(7) . ?
C13 C36 1.494(7) . ?
C14 C23 1.387(7) . ?
C14 C28 1.355(8) . ?
C15 C19 1.384(7) . ?
C16 C18 1.398(7) . ?
C16 C19 1.384(7) . ?
C20 C21 1.403(8) . ?
C20 C28 1.397(9) . ?
C22 C24 1.395(7) . ?
C22 C30 1.391(8) . ?
C24 C37 1.388(9) . ?
C25 C35 1.362(9) . ?
C25 C37 1.384(10) . ?
C30 C35 1.386(8) . ?

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 Zn1 S4 83.61(11) . . ?
Cl1 Zn1 S2 114.23(11) . . ?
Cl1 Zn1 S4 90.54(13) . . ?
Cl1 Zn1 N5 85.65(16) . . ?
N2 Zn1 S2 114.95(14) . . ?
N2 Zn1 Cl1 125.53(13) . . ?
N2 Zn1 S4 73.21(14) . . ?
N2 Zn1 N5 130.91(15) . . ?
N5 Zn1 S2 72.27(14) . . ?
N5 Zn1 S4 151.34(12) . . ?
N1 Zn1 S2 125.24(14) . . ?
N1 Zn1 Cl1 97.31(14) . . ?
N1 Zn1 S4 141.97(11) . . ?
N1 Zn1 N2 72.01(18) . . ?
N1 Zn1 N5 66.63(15) . . ?
C12 S2 Zn1 102.1(2) . . ?
C9 S4 Zn1 99.10(19) . . ?
C9 N4 C22 130.5(4) . . ?
N3 N2 Zn1 122.5(3) . . ?
C17 N2 Zn1 119.2(3) . . ?
C17 N2 N3 118.3(4) . . ?
N6 N5 Zn1 115.0(3) . . ?
C13 N5 Zn1 113.1(3) . . ?
C13 N5 N6 122.9(4) . . ?
N5 N6 C12 114.7(4) . . ?
C12 N7 C8 128.1(4) . . ?
N1 C6 C15 121.4(5) . . ?
N1 C6 C17 114.2(4) . . ?
C15 C6 C17 124.4(4) . . ?
C6 N1 Zn1 119.2(3) . . ?
C18 N1 Zn1 120.5(3) . . ?
C18 N1 C6 119.8(4) . . ?
C21 C8 N7 122.2(5) . . ?
C21 C8 C23 119.9(5) . . ?
C23 C8 N7 117.9(4) . . ?
N4 C9 S4 127.5(4) . . ?
N4 C9 N3 111.2(4) . . ?
N3 C9 S4 121.3(4) . . ?
N2 N3 C9 118.1(4) . . ?
N6 C12 S2 122.8(4) . . ?
N7 C12 S2 124.8(4) . . ?
N7 C12 N6 112.4(4) . . ?
N5 C13 C18 110.7(4) . . ?
N5 C13 C36 125.3(5) . . ?
C36 C13 C18 124.0(4) . . ?
C28 C14 C23 119.1(6) . . ?
C19 C15 C6 118.2(5) . . ?
C19 C16 C18 118.4(5) . . ?
N2 C17 C6 114.5(4) . . ?
N2 C17 C10 125.1(5) . . ?
C10 C17 C6 120.3(4) . . ?
N1 C18 C13 114.2(4) . . ?
N1 C18 C16 121.5(4) . . ?
C16 C18 C13 124.1(4) . . ?
C16 C19 C15 120.5(5) . . ?
C28 C20 C21 120.6(6) . . ?
C8 C21 C20 118.2(5) . . ?
C24 C22 N4 116.5(5) . . ?
C30 C22 N4 125.1(5) . . ?
C30 C22 C24 118.3(5) . . ?
C14 C23 C8 121.0(5) . . ?
C37 C24 C22 120.0(6) . . ?
C35 C25 C37 119.8(6) . . ?
C14 C28 C20 121.1(6) . . ?
C35 C30 C22 120.9(6) . . ?
C25 C35 C30 120.4(6) . . ?
C25 C37 C24 120.5(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
