# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1442725'
_audit_update_record             
;
2016-02-08 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ... 12 Report
RESPONSE: Some low angle reflections have been missed due to the 
beam-stop shadow
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H36 N6 S2 Zn'
_chemical_formula_weight         598.13
_chemical_oxdiff_usercomment     'Morteza Montazerozohori sample M1'

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4823(3)
_cell_length_b                   11.2379(4)
_cell_length_c                   14.4174(5)
_cell_angle_alpha                71.223(3)
_cell_angle_beta                 84.650(3)
_cell_angle_gamma                71.987(3)
_cell_volume                     1529.10(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    130.0(1)
_cell_measurement_reflns_used    4837
_cell_measurement_theta_min      3.8210
_cell_measurement_theta_max      30.3770

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4331
_exptl_crystal_size_mid          0.0753
_exptl_crystal_size_min          0.0342
_exptl_absorpt_coefficient_mu    0.968
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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   ?
_diffrn_ambient_temperature      130.0(1)
_diffrn_ambient_environment      air
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            10813
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.259
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6987
_reflns_number_gt                5852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.8834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6987
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1943(3) -0.4953(2) 0.31461(18) 0.0290(5) Uani 1 1 d . . . . .
C2 C 1.1050(3) -0.3773(3) 0.32501(18) 0.0340(6) Uani 1 1 d . . . . .
H2 H 1.0997 -0.3613 0.3849 0.041 Uiso 1 1 calc R U . . .
C3 C 1.0255(3) -0.2853(3) 0.24786(19) 0.0319(5) Uani 1 1 d . . . . .
H3 H 0.9669 -0.2089 0.2572 0.038 Uiso 1 1 calc R U . . .
C4 C 1.0301(2) -0.3034(2) 0.15586(17) 0.0261(5) Uani 1 1 d . . . . .
C5 C 1.1165(2) -0.4221(2) 0.14702(17) 0.0264(5) Uani 1 1 d . . . . .
H5 H 1.1205 -0.4382 0.0873 0.032 Uiso 1 1 calc R U . . .
C6 C 1.1956(2) -0.5158(2) 0.22313(18) 0.0282(5) Uani 1 1 d . . . . .
H6 H 1.2507 -0.5938 0.2141 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9584(2) -0.2035(2) 0.07087(18) 0.0275(5) Uani 1 1 d . . . . .
H7 H 0.9755 -0.2229 0.0121 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8700(2) -0.0861(2) 0.06652(18) 0.0277(5) Uani 1 1 d . . . . .
H8 H 0.8456 -0.0647 0.1241 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8121(2) 0.0070(2) -0.02450(18) 0.0261(5) Uani 1 1 d . . . . .
H9 H 0.8414 -0.0148 -0.0815 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6806(2) 0.2068(2) -0.13271(17) 0.0262(5) Uani 1 1 d . . . . .
H10A H 0.7181 0.1590 -0.1790 0.031 Uiso 1 1 calc R U . . .
H10B H 0.7189 0.2790 -0.1469 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5284(2) 0.2644(2) -0.14990(17) 0.0248(5) Uani 1 1 d . . . . .
C12 C 0.4605(3) 0.3504(2) -0.08394(18) 0.0300(5) Uani 1 1 d . . . . .
H12A H 0.5084 0.4137 -0.0896 0.036 Uiso 1 1 calc R U . . .
H12B H 0.3694 0.3990 -0.1069 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3441(2) 0.2607(2) 0.05667(18) 0.0276(5) Uani 1 1 d . . . . .
H13 H 0.2670 0.3098 0.0192 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3302(2) 0.1753(2) 0.15297(17) 0.0266(5) Uani 1 1 d . . . . .
H14 H 0.4053 0.1323 0.1937 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2115(2) 0.1556(2) 0.18605(17) 0.0264(5) Uani 1 1 d . . . . .
H15 H 0.1368 0.2084 0.1467 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1879(2) 0.0612(2) 0.27616(17) 0.0261(5) Uani 1 1 d . . . . .
C17 C 0.0607(2) 0.0415(3) 0.29555(18) 0.0284(5) Uani 1 1 d . . . . .
H17 H -0.0087 0.0925 0.2508 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0357(2) -0.0511(3) 0.37894(18) 0.0296(5) Uani 1 1 d . . . . .
H18 H -0.0498 -0.0611 0.3894 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1376(2) -0.1307(2) 0.44839(18) 0.0295(5) Uani 1 1 d . . . . .
C20 C 0.2657(3) -0.1102(3) 0.42973(19) 0.0321(5) Uani 1 1 d . . . . .
H20 H 0.3350 -0.1600 0.4748 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2889(2) -0.0181(3) 0.34622(18) 0.0301(5) Uani 1 1 d . . . . .
H21 H 0.3743 -0.0078 0.3356 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6602(3) 0.0124(3) 0.2920(2) 0.0344(6) Uani 1 1 d . . . . .
C23 C 0.7989(3) 0.3624(3) 0.10386(18) 0.0310(5) Uani 1 1 d . . . . .
C24 C 1.2827(4) -0.5580(3) 0.4804(2) 0.0599(10) Uani 1 1 d . . . . .
H24A H 1.3099 -0.4801 0.4674 0.090 Uiso 1 1 calc R U . . .
H24B H 1.3461 -0.6311 0.5243 0.090 Uiso 1 1 calc R U . . .
H24C H 1.1955 -0.5449 0.5099 0.090 Uiso 1 1 calc R U . . .
C25 C 1.3761(3) -0.6997(3) 0.3725(2) 0.0407(6) Uani 1 1 d . . . . .
H25A H 1.3310 -0.7542 0.3581 0.061 Uiso 1 1 calc R U . . .
H25B H 1.4306 -0.7488 0.4302 0.061 Uiso 1 1 calc R U . . .
H25C H 1.4318 -0.6716 0.3183 0.061 Uiso 1 1 calc R U . . .
C26 C 0.5081(3) 0.3561(3) -0.25611(19) 0.0352(6) Uani 1 1 d . . . . .
H26A H 0.5483 0.4248 -0.2642 0.053 Uiso 1 1 calc R U . . .
H26B H 0.4139 0.3941 -0.2705 0.053 Uiso 1 1 calc R U . . .
H26C H 0.5495 0.3066 -0.2999 0.053 Uiso 1 1 calc R U . . .
C27 C 0.4631(3) 0.1566(2) -0.13749(19) 0.0310(5) Uani 1 1 d . . . . .
H27A H 0.4990 0.1114 -0.1848 0.047 Uiso 1 1 calc R U . . .
H27B H 0.3679 0.1951 -0.1472 0.047 Uiso 1 1 calc R U . . .
H27C H 0.4811 0.0953 -0.0727 0.047 Uiso 1 1 calc R U . . .
C28 C -0.0169(3) -0.2423(3) 0.5511(2) 0.0409(6) Uani 1 1 d . . . . .
H28A H -0.0788 -0.1634 0.5596 0.061 Uiso 1 1 calc R U . . .
H28B H -0.0134 -0.3145 0.6098 0.061 Uiso 1 1 calc R U . . .
H28C H -0.0460 -0.2606 0.4973 0.061 Uiso 1 1 calc R U . . .
C29 C 0.2169(3) -0.2903(3) 0.6077(2) 0.0468(7) Uani 1 1 d . . . . .
H29A H 0.2971 -0.3389 0.5827 0.070 Uiso 1 1 calc R U . . .
H29B H 0.1840 -0.3494 0.6614 0.070 Uiso 1 1 calc R U . . .
H29C H 0.2364 -0.2258 0.6298 0.070 Uiso 1 1 calc R U . . .
N1 N 1.2775(2) -0.5854(2) 0.38907(16) 0.0380(5) Uani 1 1 d . . . . .
N2 N 0.72282(19) 0.11808(19) -0.03322(14) 0.0251(4) Uani 1 1 d . . . . .
N3 N 0.4576(2) 0.27303(19) 0.01943(15) 0.0275(4) Uani 1 1 d . . . . .
N4 N 0.1157(2) -0.2248(2) 0.53066(16) 0.0370(5) Uani 1 1 d . . . . .
N5 N 0.6597(2) 0.0648(2) 0.20930(16) 0.0387(5) Uani 1 1 d . . . . .
N6 N 0.7227(3) 0.3205(3) 0.08327(18) 0.0425(6) Uani 1 1 d . . . . .
S1 S 0.65833(10) -0.06187(12) 0.40758(6) 0.0707(3) Uani 1 1 d . . . . .
S2 S 0.89937(7) 0.43292(7) 0.12838(5) 0.03604(16) Uani 1 1 d . . . . .
Zn1 Zn 0.64207(3) 0.18804(3) 0.07866(2) 0.02849(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.366(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.412(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(3) . ?
C4 C7 1.446(3) . ?
C5 C6 1.374(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.343(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.434(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.284(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.474(3) . ?
C10 C11 1.535(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C27 1.523(3) . ?
C11 C26 1.537(3) . ?
C11 C12 1.544(3) . ?
C12 N3 1.467(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.287(3) . ?
C13 C14 1.436(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.348(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.446(3) . ?
C15 H15 0.9300 . ?
C16 C21 1.404(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.405(4) . ?
C18 H18 0.9300 . ?
C19 N4 1.367(3) . ?
C19 C20 1.419(3) . ?
C20 C21 1.371(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N5 1.148(3) . ?
C22 S1 1.606(3) . ?
C23 N6 1.146(3) . ?
C23 S2 1.621(3) . ?
C24 N1 1.455(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N1 1.451(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N4 1.454(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N4 1.452(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N2 Zn1 2.0216(19) . ?
N3 Zn1 2.006(2) . ?
N5 Zn1 1.930(2) . ?
N6 Zn1 1.946(2) . ?

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 C1 C6 121.1(2) . . ?
N1 C1 C2 121.9(2) . . ?
C6 C1 C2 117.0(2) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 116.5(2) . . ?
C5 C4 C7 120.0(2) . . ?
C3 C4 C7 123.4(2) . . ?
C6 C5 C4 122.6(2) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 C4 127.9(2) . . ?
C8 C7 H7 116.0 . . ?
C4 C7 H7 116.0 . . ?
C7 C8 C9 121.8(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
N2 C9 C8 124.9(2) . . ?
N2 C9 H9 117.5 . . ?
C8 C9 H9 117.5 . . ?
N2 C10 C11 115.42(18) . . ?
N2 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C27 C11 C10 111.28(19) . . ?
C27 C11 C26 109.1(2) . . ?
C10 C11 C26 106.40(19) . . ?
C27 C11 C12 110.9(2) . . ?
C10 C11 C12 112.3(2) . . ?
C26 C11 C12 106.57(19) . . ?
N3 C12 C11 112.77(18) . . ?
N3 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N3 C13 C14 123.6(2) . . ?
N3 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 126.9(2) . . ?
C14 C15 H15 116.5 . . ?
C16 C15 H15 116.5 . . ?
C21 C16 C17 116.7(2) . . ?
C21 C16 C15 123.0(2) . . ?
C17 C16 C15 120.3(2) . . ?
C18 C17 C16 122.0(2) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
N4 C19 C18 122.0(2) . . ?
N4 C19 C20 120.8(2) . . ?
C18 C19 C20 117.3(2) . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 122.1(2) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
N5 C22 S1 178.9(3) . . ?
N6 C23 S2 175.5(3) . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C26 H26A 109.5 . . ?
C11 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C11 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 N1 C25 120.1(2) . . ?
C1 N1 C24 120.4(2) . . ?
C25 N1 C24 118.9(2) . . ?
C9 N2 C10 118.2(2) . . ?
C9 N2 Zn1 125.36(17) . . ?
C10 N2 Zn1 116.36(14) . . ?
C13 N3 C12 118.3(2) . . ?
C13 N3 Zn1 129.49(17) . . ?
C12 N3 Zn1 111.98(15) . . ?
C19 N4 C29 120.0(2) . . ?
C19 N4 C28 120.5(2) . . ?
C29 N4 C28 118.4(2) . . ?
C22 N5 Zn1 167.2(2) . . ?
C23 N6 Zn1 157.9(3) . . ?
N5 Zn1 N6 105.97(10) . . ?
N5 Zn1 N3 117.71(9) . . ?
N6 Zn1 N3 110.69(10) . . ?
N5 Zn1 N2 118.09(9) . . ?
N6 Zn1 N2 109.13(9) . . ?
N3 Zn1 N2 94.90(8) . . ?

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
N1 C1 C2 C3 177.5(2) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 2.2(4) . . . . ?
C2 C3 C4 C7 -173.5(2) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C7 C4 C5 C6 174.4(2) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
N1 C1 C6 C5 -176.8(2) . . . . ?
C2 C1 C6 C5 2.3(4) . . . . ?
C5 C4 C7 C8 178.3(2) . . . . ?
C3 C4 C7 C8 -6.0(4) . . . . ?
C4 C7 C8 C9 176.2(2) . . . . ?
C7 C8 C9 N2 176.7(2) . . . . ?
N2 C10 C11 C27 -63.1(3) . . . . ?
N2 C10 C11 C26 178.22(19) . . . . ?
N2 C10 C11 C12 62.0(3) . . . . ?
C27 C11 C12 N3 54.5(3) . . . . ?
C10 C11 C12 N3 -70.8(3) . . . . ?
C26 C11 C12 N3 173.1(2) . . . . ?
N3 C13 C14 C15 -173.7(2) . . . . ?
C13 C14 C15 C16 172.2(2) . . . . ?
C14 C15 C16 C21 4.9(4) . . . . ?
C14 C15 C16 C17 -172.6(2) . . . . ?
C21 C16 C17 C18 -0.2(3) . . . . ?
C15 C16 C17 C18 177.5(2) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 N4 -178.7(2) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
N4 C19 C20 C21 178.4(2) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C16 0.9(4) . . . . ?
C17 C16 C21 C20 -0.1(3) . . . . ?
C15 C16 C21 C20 -177.8(2) . . . . ?
C6 C1 N1 C25 4.6(4) . . . . ?
C2 C1 N1 C25 -174.5(3) . . . . ?
C6 C1 N1 C24 175.1(3) . . . . ?
C2 C1 N1 C24 -4.0(4) . . . . ?
C8 C9 N2 C10 175.7(2) . . . . ?
C8 C9 N2 Zn1 -0.3(3) . . . . ?
C11 C10 N2 C9 131.7(2) . . . . ?
C11 C10 N2 Zn1 -52.0(2) . . . . ?
C14 C13 N3 C12 172.4(2) . . . . ?
C14 C13 N3 Zn1 -1.7(3) . . . . ?
C11 C12 N3 C13 -108.7(2) . . . . ?
C11 C12 N3 Zn1 66.4(2) . . . . ?
C18 C19 N4 C29 -170.4(2) . . . . ?
C20 C19 N4 C29 10.0(4) . . . . ?
C18 C19 N4 C28 -2.5(4) . . . . ?
C20 C19 N4 C28 177.9(2) . . . . ?

_refine_diff_density_max         1.072
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1442726'
_audit_update_record             
;
2016-02-08 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 N10 Zn'
_chemical_formula_weight         566.03
_chemical_oxdiff_usercomment     'Morteza Montazerozohori sample M2'

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.0206(7)
_cell_length_b                   10.0698(3)
_cell_length_c                   26.9816(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.807(3)
_cell_angle_gamma                90
_cell_volume                     5756.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    130.0(1)
_cell_measurement_reflns_used    5822
_cell_measurement_theta_min      3.5170
_cell_measurement_theta_max      31.6840

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3277
_exptl_crystal_size_mid          0.2554
_exptl_crystal_size_min          0.1643
_exptl_absorpt_coefficient_mu    0.888
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.73293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130.0(1)
_diffrn_ambient_environment      air
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            23546
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8359
_reflns_number_gt                5588
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    shelxt
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8359
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.24567(12) -0.0081(2) 0.34015(10) 0.0316(5) Uani 1 1 d . . . . .
C2 C 0.23921(12) 0.0137(3) 0.39003(10) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.2007 -0.0034 0.3967 0.042 Uiso 1 1 calc R U . . .
C3 C 0.28890(11) 0.0598(2) 0.42921(10) 0.0328(6) Uani 1 1 d . . . . .
H3 H 0.2828 0.0745 0.4615 0.039 Uiso 1 1 calc R U . . .
C4 C 0.34846(11) 0.0854(2) 0.42169(10) 0.0289(5) Uani 1 1 d . . . . .
C5 C 0.35480(12) 0.0641(2) 0.37213(10) 0.0351(6) Uani 1 1 d . . . . .
H5 H 0.3934 0.0819 0.3657 0.042 Uiso 1 1 calc R U . . .
C6 C 0.30608(12) 0.0180(3) 0.33278(10) 0.0346(6) Uani 1 1 d . . . . .
H6 H 0.3126 0.0035 0.3006 0.042 Uiso 1 1 calc R U . . .
C7 C 0.40064(11) 0.1223(2) 0.46492(10) 0.0312(5) Uani 1 1 d . . . . .
H7 H 0.3930 0.1222 0.4972 0.037 Uiso 1 1 calc R U . . .
C8 C 0.45941(11) 0.1569(2) 0.46326(10) 0.0305(5) Uani 1 1 d . . . . .
H8 H 0.4678 0.1620 0.4314 0.037 Uiso 1 1 calc R U . . .
C9 C 0.50919(11) 0.1860(2) 0.50849(10) 0.0302(5) Uani 1 1 d . . . . .
H9 H 0.5012 0.1756 0.5404 0.036 Uiso 1 1 calc R U . . .
C10 C 0.61258(12) 0.2475(2) 0.55620(10) 0.0328(6) Uani 1 1 d . . . . .
H10A H 0.6477 0.1882 0.5576 0.039 Uiso 1 1 calc R U . . .
H10B H 0.5949 0.2232 0.5842 0.039 Uiso 1 1 calc R U . . .
C11 C 0.63786(11) 0.3898(2) 0.56517(9) 0.0309(5) Uani 1 1 d . . . . .
C12 C 0.67139(11) 0.4348(3) 0.52452(10) 0.0327(5) Uani 1 1 d . . . . .
H12A H 0.6914 0.5201 0.5347 0.039 Uiso 1 1 calc R U . . .
H12B H 0.7042 0.3713 0.5236 0.039 Uiso 1 1 calc R U . . .
C13 C 0.61472(11) 0.5631(3) 0.45289(10) 0.0317(5) Uani 1 1 d . . . . .
H13 H 0.6370 0.6349 0.4707 0.038 Uiso 1 1 calc R U . . .
C14 C 0.56830(11) 0.5891(3) 0.40544(9) 0.0319(5) Uani 1 1 d . . . . .
H14 H 0.5462 0.5190 0.3864 0.038 Uiso 1 1 calc R U . . .
C15 C 0.55628(12) 0.7147(3) 0.38803(10) 0.0331(6) Uani 1 1 d . . . . .
H15 H 0.5829 0.7798 0.4066 0.040 Uiso 1 1 calc R U . . .
C16 C 0.50751(12) 0.7604(2) 0.34431(10) 0.0312(6) Uani 1 1 d . . . . .
C17 C 0.50117(12) 0.8968(3) 0.33372(10) 0.0344(6) Uani 1 1 d . . . . .
H17 H 0.5290 0.9557 0.3549 0.041 Uiso 1 1 calc R U . . .
C18 C 0.45459(12) 0.9457(3) 0.29258(10) 0.0342(6) Uani 1 1 d . . . . .
H18 H 0.4513 1.0368 0.2869 0.041 Uiso 1 1 calc R U . . .
C19 C 0.41187(11) 0.8597(3) 0.25893(10) 0.0316(5) Uani 1 1 d . . . . .
C20 C 0.41809(13) 0.7227(3) 0.26989(10) 0.0350(6) Uani 1 1 d . . . . .
H20 H 0.3902 0.6633 0.2490 0.042 Uiso 1 1 calc R U . . .
C21 C 0.46472(12) 0.6755(3) 0.31103(10) 0.0351(6) Uani 1 1 d . . . . .
H21 H 0.4680 0.5844 0.3169 0.042 Uiso 1 1 calc R U . . .
C22 C 0.13829(12) -0.0964(3) 0.31182(11) 0.0427(7) Uani 1 1 d . . . . .
H22A H 0.1475 -0.1653 0.3374 0.064 Uiso 1 1 calc R U . . .
H22B H 0.1099 -0.1299 0.2808 0.064 Uiso 1 1 calc R U . . .
H22C H 0.1191 -0.0227 0.3243 0.064 Uiso 1 1 calc R U . . .
C23 C 0.20685(15) -0.0945(3) 0.25248(11) 0.0567(9) Uani 1 1 d . . . . .
H23A H 0.2250 -0.0223 0.2381 0.085 Uiso 1 1 calc R U . . .
H23B H 0.1673 -0.1194 0.2290 0.085 Uiso 1 1 calc R U . . .
H23C H 0.2351 -0.1690 0.2582 0.085 Uiso 1 1 calc R U . . .
C24 C 0.32587(13) 0.8128(3) 0.18224(10) 0.0400(6) Uani 1 1 d . . . . .
H24A H 0.3514 0.7511 0.1697 0.060 Uiso 1 1 calc R U . . .
H24B H 0.2994 0.8611 0.1538 0.060 Uiso 1 1 calc R U . . .
H24C H 0.3001 0.7653 0.1998 0.060 Uiso 1 1 calc R U . . .
C25 C 0.36323(14) 1.0452(3) 0.20356(11) 0.0435(7) Uani 1 1 d . . . . .
H25A H 0.3560 1.0975 0.2311 0.065 Uiso 1 1 calc R U . . .
H25B H 0.3293 1.0586 0.1730 0.065 Uiso 1 1 calc R U . . .
H25C H 0.4023 1.0716 0.1972 0.065 Uiso 1 1 calc R U . . .
C26 C 0.68807(13) 0.3901(3) 0.61736(10) 0.0434(7) Uani 1 1 d . . . . .
H26A H 0.7043 0.4784 0.6251 0.065 Uiso 1 1 calc R U . . .
H26B H 0.7218 0.3313 0.6159 0.065 Uiso 1 1 calc R U . . .
H26C H 0.6694 0.3607 0.6437 0.065 Uiso 1 1 calc R U . . .
C27 C 0.58506(12) 0.4868(3) 0.56713(10) 0.0356(6) Uani 1 1 d . . . . .
H27A H 0.5530 0.4847 0.5349 0.053 Uiso 1 1 calc R U . . .
H27B H 0.6020 0.5749 0.5734 0.053 Uiso 1 1 calc R U . . .
H27C H 0.5670 0.4615 0.5944 0.053 Uiso 1 1 calc R U . . .
N1 N 0.19648(10) -0.0532(2) 0.30118(8) 0.0390(5) Uani 1 1 d . . . . .
N2 N 0.56455(9) 0.22590(19) 0.50752(8) 0.0295(4) Uani 1 1 d . . . . .
N3 N 0.62773(9) 0.4466(2) 0.47264(8) 0.0310(5) Uani 1 1 d . . . . .
N4 N 0.36647(11) 0.9053(2) 0.21780(9) 0.0384(5) Uani 1 1 d . . . . .
N5 N 0.67155(10) 0.1618(3) 0.44971(11) 0.0515(7) Uani 1 1 d . . . . .
N6 N 0.67224(9) 0.0459(3) 0.44141(8) 0.0362(5) Uani 1 1 d . . . . .
N7 N 0.67712(12) -0.0668(3) 0.43478(10) 0.0487(6) Uani 1 1 d . . . . .
N8 N 0.54118(12) 0.2331(3) 0.37491(10) 0.0490(6) Uani 1 1 d . . . . .
N9 N 0.49587(12) 0.2791(2) 0.34786(9) 0.0423(6) Uani 1 1 d . . . . .
N10 N 0.44905(17) 0.3196(3) 0.32019(13) 0.0823(10) Uani 1 1 d . . . . .
Zn Zn 0.59457(2) 0.26709(3) 0.44409(2) 0.03291(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.365(3) . ?
C1 C2 1.409(3) . ?
C1 C6 1.422(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(3) . ?
C4 C7 1.445(3) . ?
C5 C6 1.369(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.353(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.431(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.291(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.461(3) . ?
C10 C11 1.533(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C27 1.530(3) . ?
C11 C26 1.535(3) . ?
C11 C12 1.547(3) . ?
C12 N3 1.471(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.288(3) . ?
C13 C14 1.428(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.350(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.437(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(3) . ?
C16 C21 1.402(4) . ?
C17 C18 1.381(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.412(4) . ?
C18 H18 0.9300 . ?
C19 N4 1.355(3) . ?
C19 C20 1.410(3) . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N1 1.454(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N1 1.454(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N4 1.456(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N4 1.457(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N2 Zn 2.038(2) . ?
N3 Zn 2.022(2) . ?
N5 N6 1.189(3) . ?
N5 Zn 1.970(2) . ?
N6 N7 1.158(3) . ?
N8 N9 1.160(3) . ?
N8 Zn 1.946(3) . ?
N9 N10 1.169(4) . ?

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 C1 C2 121.5(2) . . ?
N1 C1 C6 122.0(2) . . ?
C2 C1 C6 116.5(2) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 116.8(2) . . ?
C5 C4 C7 123.1(2) . . ?
C3 C4 C7 119.9(2) . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C8 C7 C4 126.6(2) . . ?
C8 C7 H7 116.7 . . ?
C4 C7 H7 116.7 . . ?
C7 C8 C9 122.8(2) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
N2 C9 C8 123.7(2) . . ?
N2 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
N2 C10 C11 115.1(2) . . ?
N2 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C27 C11 C10 110.8(2) . . ?
C27 C11 C26 109.4(2) . . ?
C10 C11 C26 106.6(2) . . ?
C27 C11 C12 110.6(2) . . ?
C10 C11 C12 112.6(2) . . ?
C26 C11 C12 106.6(2) . . ?
N3 C12 C11 112.57(18) . . ?
N3 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N3 C13 C14 124.2(3) . . ?
N3 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 128.1(3) . . ?
C14 C15 H15 115.9 . . ?
C16 C15 H15 115.9 . . ?
C17 C16 C21 117.0(3) . . ?
C17 C16 C15 119.5(3) . . ?
C21 C16 C15 123.5(2) . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
N4 C19 C20 120.7(2) . . ?
N4 C19 C18 122.2(2) . . ?
C20 C19 C18 117.1(2) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C26 H26A 109.5 . . ?
C11 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C11 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 N1 C22 120.3(2) . . ?
C1 N1 C23 120.3(2) . . ?
C22 N1 C23 117.1(2) . . ?
C9 N2 C10 119.0(2) . . ?
C9 N2 Zn 127.19(19) . . ?
C10 N2 Zn 113.82(15) . . ?
C13 N3 C12 118.8(2) . . ?
C13 N3 Zn 129.81(19) . . ?
C12 N3 Zn 111.41(16) . . ?
C19 N4 C24 120.5(2) . . ?
C19 N4 C25 121.0(2) . . ?
C24 N4 C25 117.9(2) . . ?
N6 N5 Zn 124.66(19) . . ?
N7 N6 N5 175.5(3) . . ?
N9 N8 Zn 136.4(2) . . ?
N8 N9 N10 176.8(3) . . ?
N8 Zn N5 105.16(11) . . ?
N8 Zn N3 125.72(10) . . ?
N5 Zn N3 103.77(9) . . ?
N8 Zn N2 121.34(10) . . ?
N5 Zn N2 107.15(10) . . ?
N3 Zn N2 91.61(8) . . ?

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
N1 C1 C2 C3 -179.6(3) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C2 C3 C4 C7 -174.5(2) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C7 C4 C5 C6 174.2(2) . . . . ?
C4 C5 C6 C1 1.4(4) . . . . ?
N1 C1 C6 C5 179.5(2) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
C5 C4 C7 C8 8.6(4) . . . . ?
C3 C4 C7 C8 -176.0(2) . . . . ?
C4 C7 C8 C9 -177.0(2) . . . . ?
C7 C8 C9 N2 -176.2(2) . . . . ?
N2 C10 C11 C27 62.1(3) . . . . ?
N2 C10 C11 C26 -178.9(2) . . . . ?
N2 C10 C11 C12 -62.3(3) . . . . ?
C27 C11 C12 N3 -57.9(3) . . . . ?
C10 C11 C12 N3 66.7(3) . . . . ?
C26 C11 C12 N3 -176.7(2) . . . . ?
N3 C13 C14 C15 178.2(2) . . . . ?
C13 C14 C15 C16 -173.3(2) . . . . ?
C14 C15 C16 C17 177.4(2) . . . . ?
C14 C15 C16 C21 -2.2(4) . . . . ?
C21 C16 C17 C18 0.5(3) . . . . ?
C15 C16 C17 C18 -179.2(2) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 N4 -178.8(2) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
N4 C19 C20 C21 178.9(2) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C19 C20 C21 C16 0.9(4) . . . . ?
C17 C16 C21 C20 -0.5(3) . . . . ?
C15 C16 C21 C20 179.2(2) . . . . ?
C2 C1 N1 C22 -8.1(4) . . . . ?
C6 C1 N1 C22 171.3(2) . . . . ?
C2 C1 N1 C23 -170.4(3) . . . . ?
C6 C1 N1 C23 9.0(4) . . . . ?
C8 C9 N2 C10 -177.5(2) . . . . ?
C8 C9 N2 Zn 3.5(3) . . . . ?
C11 C10 N2 C9 -119.2(2) . . . . ?
C11 C10 N2 Zn 59.9(2) . . . . ?
C14 C13 N3 C12 -173.16(18) . . . . ?
C14 C13 N3 Zn 4.5(3) . . . . ?
C11 C12 N3 C13 110.2(2) . . . . ?
C11 C12 N3 Zn -67.8(2) . . . . ?
C20 C19 N4 C24 -4.0(3) . . . . ?
C18 C19 N4 C24 176.2(2) . . . . ?
C20 C19 N4 C25 -174.5(2) . . . . ?
C18 C19 N4 C25 5.7(3) . . . . ?

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.071

