# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1908472'
loop_
_audit_author_name
_audit_author_address
DLI
;anhui unversity
China
;
_audit_update_record             
;
2019-04-08 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;
_audit_creation_date             2019-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H22 N4 S'
_chemical_formula_sum            'C23 H22 N4 S'
_chemical_formula_weight         386.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.1003(2)
_cell_length_b                   19.2105(9)
_cell_length_c                   16.5303(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.586(3)
_cell_angle_gamma                90
_cell_volume                     1937.08(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22616
_cell_measurement_temperature    150
_cell_measurement_theta_max      71.33
_cell_measurement_theta_min      2.675
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  1.001
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14734
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.559
_diffrn_reflns_theta_min         3.528
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3170
_reflns_number_total             3603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+1.1365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00P(H00D,H00E), C00Q(H00G,H00P)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00C(H00C), C00F(H00F), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O)
2.c Idealised Me refined as rotating group:
 C00R(H00Q,H00R,H00S), C00S(H00T,H00U,H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.75908(7) 0.63851(2) 0.68216(3) 0.01938(17) Uani 1 1 d . . . . .
N002 N 0.0454(3) 0.77424(8) 0.79623(9) 0.0181(3) Uani 1 1 d . . . . .
N003 N 0.2100(3) 0.62904(8) 0.91925(10) 0.0204(4) Uani 1 1 d . . . . .
N004 N 0.0952(3) 0.92814(9) 0.67568(10) 0.0226(4) Uani 1 1 d . . . . .
N005 N 1.0990(3) 0.60790(9) 0.58341(10) 0.0248(4) Uani 1 1 d . . . . .
C006 C 0.9311(3) 0.65282(10) 0.60039(11) 0.0204(4) Uani 1 1 d . . . . .
C007 C 0.1201(3) 0.81271(9) 0.73445(11) 0.0178(4) Uani 1 1 d . . . . .
C008 C 0.0722(3) 0.67501(9) 0.88416(11) 0.0173(4) Uani 1 1 d . . . . .
C009 C -0.0093(3) 0.87652(9) 0.71448(11) 0.0175(4) Uani 1 1 d . . . . .
C00A C -0.2290(3) 0.88106(10) 0.73547(11) 0.0189(4) Uani 1 1 d . . . . .
H00A H -0.297948 0.843768 0.763080 0.023 Uiso 1 1 calc R . . . .
C00B C 0.3027(3) 0.79495(10) 0.69022(11) 0.0186(4) Uani 1 1 d . . . . .
H00B H 0.347812 0.823589 0.646605 0.022 Uiso 1 1 calc R . . . .
C00C C -0.2216(3) 0.64202(10) 0.97106(12) 0.0214(4) Uani 1 1 d . . . . .
H00C H -0.369208 0.645963 0.988200 0.026 Uiso 1 1 calc R . . . .
C00D C 0.6103(3) 0.71452(9) 0.66220(11) 0.0176(4) Uani 1 1 d . . . . .
C00E C 0.4219(3) 0.73438(10) 0.70979(11) 0.0177(4) Uani 1 1 d . . . . .
C00F C -0.0803(3) 0.59524(10) 1.00824(11) 0.0220(4) Uani 1 1 d . . . . .
H00F H -0.128206 0.566934 1.051744 0.026 Uiso 1 1 calc R . . . .
C00G C 0.1606(3) 0.71706(10) 0.81611(11) 0.0175(4) Uani 1 1 d . . . . .
C00H C 0.3476(3) 0.69555(10) 0.77567(11) 0.0179(4) Uani 1 1 d . . . . .
H00H H 0.424086 0.654919 0.792596 0.022 Uiso 1 1 calc R . . . .
C00I C -0.3463(3) 0.94058(10) 0.71570(11) 0.0210(4) Uani 1 1 d . . . . .
H00I H -0.497167 0.944347 0.728663 0.025 Uiso 1 1 calc R . . . .
C00J C -0.1445(3) 0.68305(10) 0.90845(12) 0.0203(4) Uani 1 1 d . . . . .
H00J H -0.237717 0.716034 0.882587 0.024 Uiso 1 1 calc R . . . .
C00K C 0.6946(3) 0.74726(10) 0.59574(12) 0.0208(4) Uani 1 1 d . . . . .
H00K H 0.636657 0.789672 0.575116 0.025 Uiso 1 1 calc R . . . .
C00L C 0.1327(3) 0.59078(10) 0.98037(12) 0.0222(4) Uani 1 1 d . . . . .
H00L H 0.229387 0.558752 1.006098 0.027 Uiso 1 1 calc R . . . .
C00M C -0.2396(3) 0.99452(10) 0.67667(11) 0.0217(4) Uani 1 1 d . . . . .
H00M H -0.314844 1.036233 0.662894 0.026 Uiso 1 1 calc R . . . .
C00N C -0.0202(3) 0.98589(10) 0.65831(12) 0.0242(4) Uani 1 1 d . . . . .
H00N H 0.052945 1.023007 0.631879 0.029 Uiso 1 1 calc R . . . .
C00O C 0.8726(3) 0.71329(10) 0.56076(12) 0.0242(4) Uani 1 1 d . . . . .
H00O H 0.945927 0.730162 0.514288 0.029 Uiso 1 1 calc R . . . .
C00P C 1.1454(4) 0.55037(11) 0.63802(13) 0.0298(5) Uani 1 1 d . . . . .
H00D H 1.004529 0.531156 0.657139 0.036 Uiso 1 1 calc R . . . .
H00E H 1.225672 0.568645 0.685840 0.036 Uiso 1 1 calc R . . . .
C00Q C 1.2683(3) 0.63380(11) 0.52920(12) 0.0242(4) Uani 1 1 d . . . . .
H00G H 1.410761 0.612956 0.545158 0.029 Uiso 1 1 calc R . . . .
H00P H 1.280915 0.684851 0.535936 0.029 Uiso 1 1 calc R . . . .
C00R C 1.2776(4) 0.49191(13) 0.60191(18) 0.0420(6) Uani 1 1 d . . . . .
H00Q H 1.204789 0.475285 0.552439 0.063 Uiso 1 1 calc GR . . . .
H00R H 1.289109 0.453632 0.640912 0.063 Uiso 1 1 calc GR . . . .
H00S H 1.424588 0.508852 0.588934 0.063 Uiso 1 1 calc GR . . . .
C00S C 1.2240(4) 0.61779(13) 0.44086(14) 0.0348(5) Uani 1 1 d . . . . .
H00T H 1.339522 0.638412 0.407799 0.052 Uiso 1 1 calc GR . . . .
H00U H 1.081728 0.637350 0.424749 0.052 Uiso 1 1 calc GR . . . .
H00V H 1.221956 0.567246 0.432859 0.052 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C006 1.7416(19) . ?
S001 C00D 1.7489(18) . ?
N002 C007 1.344(2) . ?
N002 C00G 1.343(2) . ?
N003 C008 1.347(2) . ?
N003 C00L 1.339(3) . ?
N004 C009 1.345(2) . ?
N004 C00N 1.343(3) . ?
N005 C006 1.371(3) . ?
N005 C00P 1.453(3) . ?
N005 C00Q 1.462(3) . ?
C006 C00O 1.379(3) . ?
C007 C009 1.493(3) . ?
C007 C00B 1.381(3) . ?
C008 C00G 1.490(3) . ?
C008 C00J 1.394(3) . ?
C009 C00A 1.391(3) . ?
C00A C00I 1.386(3) . ?
C00B C00E 1.408(3) . ?
C00C C00F 1.384(3) . ?
C00C C00J 1.387(3) . ?
C00D C00E 1.451(3) . ?
C00D C00K 1.371(3) . ?
C00E C00H 1.399(3) . ?
C00F C00L 1.386(3) . ?
C00G C00H 1.391(3) . ?
C00I C00M 1.386(3) . ?
C00K C00O 1.397(3) . ?
C00M C00N 1.385(3) . ?
C00P C00R 1.509(3) . ?
C00Q C00S 1.514(3) . ?

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
C006 S001 C00D 92.14(9) . . ?
C00G N002 C007 117.05(16) . . ?
C00L N003 C008 117.51(17) . . ?
C00N N004 C009 117.43(17) . . ?
C006 N005 C00P 119.53(17) . . ?
C006 N005 C00Q 116.46(17) . . ?
C00P N005 C00Q 120.37(17) . . ?
N005 C006 S001 121.13(15) . . ?
N005 C006 C00O 128.58(18) . . ?
C00O C006 S001 110.28(14) . . ?
N002 C007 C009 115.88(16) . . ?
N002 C007 C00B 123.23(17) . . ?
C00B C007 C009 120.88(17) . . ?
N003 C008 C00G 116.83(16) . . ?
N003 C008 C00J 122.56(17) . . ?
C00J C008 C00G 120.60(17) . . ?
N004 C009 C007 117.29(16) . . ?
N004 C009 C00A 122.37(17) . . ?
C00A C009 C007 120.34(17) . . ?
C00I C00A C009 119.30(17) . . ?
C007 C00B C00E 119.99(17) . . ?
C00F C00C C00J 119.09(18) . . ?
C00E C00D S001 121.99(14) . . ?
C00K C00D S001 109.65(14) . . ?
C00K C00D C00E 128.31(17) . . ?
C00B C00E C00D 120.19(17) . . ?
C00H C00E C00B 116.67(17) . . ?
C00H C00E C00D 123.13(17) . . ?
C00C C00F C00L 118.29(17) . . ?
N002 C00G C008 115.81(16) . . ?
N002 C00G C00H 123.72(17) . . ?
C00H C00G C008 120.44(16) . . ?
C00G C00H C00E 119.30(17) . . ?
C00A C00I C00M 118.86(18) . . ?
C00C C00J C008 118.79(18) . . ?
C00D C00K C00O 114.64(17) . . ?
N003 C00L C00F 123.75(18) . . ?
C00N C00M C00I 118.14(18) . . ?
N004 C00N C00M 123.89(18) . . ?
C006 C00O C00K 113.29(17) . . ?
N005 C00P C00R 114.94(19) . . ?
N005 C00Q C00S 113.69(18) . . ?

_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_a
_database_code_depnum_ccdc_archive 'CCDC 1908473'
loop_
_audit_author_name
_audit_author_address
fbs
;anhui unversity
China
;
_audit_update_record             
;
2019-04-08 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H44 N10 O6 S2 Zn'
_chemical_formula_weight         962.40

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

_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                   13.074(2)
_cell_length_b                   13.076(2)
_cell_length_c                   15.476(3)
_cell_angle_alpha                99.480(2)
_cell_angle_beta                 95.071(2)
_cell_angle_gamma                105.389(2)
_cell_volume                     2491.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    17940
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.07

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.632
_shelx_estimated_absorpt_T_min   0.393
_shelx_estimated_absorpt_T_max   0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17940
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8879
_reflns_number_gt                6793
_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.076 0.729 0.067 14 10 ' '
2 0.500 0.500 0.500 265 70 ' '
3 0.923 0.271 0.933 14 10 ' '
_platon_squeeze_details          
;
;
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.1688P)²+0.0782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8879
_refine_ls_number_parameters     590
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2337
_refine_ls_wR_factor_gt          0.2161
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.006

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 1.0647(3) 0.1528(3) 0.0636(2) 0.0618(9) Uani 1 1 d . . . . .
H1 H 1.0244 0.1925 0.0391 0.074 Uiso 1 1 calc R U . . .
C2 C 1.1207(4) 0.1013(4) 0.0103(3) 0.0716(11) Uani 1 1 d . . . . .
H2 H 1.1186 0.1054 -0.0492 0.086 Uiso 1 1 calc R U . . .
C3 C 1.1795(4) 0.0438(4) 0.0466(3) 0.0784(12) Uani 1 1 d . . . . .
H3 H 1.2184 0.0078 0.0116 0.094 Uiso 1 1 calc R U . . .
C4 C 1.1821(4) 0.0383(4) 0.1362(3) 0.0710(11) Uani 1 1 d . . . . .
H4 H 1.2233 0.0002 0.1618 0.085 Uiso 1 1 calc R U . . .
C5 C 1.1218(3) 0.0910(3) 0.1853(2) 0.0543(8) Uani 1 1 d . . . . .
C6 C 1.1181(3) 0.0917(3) 0.2814(2) 0.0569(9) Uani 1 1 d . . . . .
C7 C 1.1678(3) 0.0333(4) 0.3288(3) 0.0645(10) Uani 1 1 d . . . . .
H7 H 1.2057 -0.0104 0.3008 0.077 Uiso 1 1 calc R U . . .
C8 C 1.1606(3) 0.0405(4) 0.4207(3) 0.0662(10) Uani 1 1 d . . . . .
C9 C 1.0990(3) 0.1073(4) 0.4575(3) 0.0692(11) Uani 1 1 d . . . . .
H9 H 1.0904 0.1137 0.5170 0.083 Uiso 1 1 calc R U . . .
C10 C 1.0525(3) 0.1620(4) 0.4058(2) 0.0614(9) Uani 1 1 d . . . . .
C11 C 0.9904(3) 0.2368(3) 0.4388(2) 0.0604(9) Uani 1 1 d . . . . .
C12 C 0.9772(4) 0.2635(5) 0.5260(3) 0.0844(14) Uani 1 1 d . . . . .
H12 H 1.0078 0.2341 0.5687 0.101 Uiso 1 1 calc R U . . .
C13 C 0.9174(4) 0.3352(5) 0.5500(3) 0.0920(15) Uani 1 1 d . . . . .
H13 H 0.9073 0.3532 0.6087 0.110 Uiso 1 1 calc R U . . .
C14 C 0.8743(4) 0.3783(4) 0.4870(4) 0.0861(14) Uani 1 1 d . . . . .
H14 H 0.8350 0.4268 0.5017 0.103 Uiso 1 1 calc R U . . .
C15 C 0.8901(4) 0.3486(4) 0.4011(3) 0.0733(11) Uani 1 1 d . . . . .
H15 H 0.8604 0.3782 0.3579 0.088 Uiso 1 1 calc R U . . .
C16 C 1.2129(4) -0.0143(4) 0.4745(3) 0.0790(13) Uani 1 1 d . . . . .
C17 C 1.2244(4) -0.0086(5) 0.5634(3) 0.0873(15) Uani 1 1 d . . . . .
H17 H 1.1911 0.0323 0.6001 0.105 Uiso 1 1 calc R U . . .
C18 C 1.2870(5) -0.0654(6) 0.5965(4) 0.1017(19) Uani 1 1 d . . . . .
H18 H 1.3006 -0.0663 0.6563 0.122 Uiso 1 1 calc R U . . .
C19 C 1.3274(4) -0.1206(4) 0.5319(4) 0.0847(14) Uani 1 1 d . . . . .
C20 C 1.4235(6) -0.2046(6) 0.6270(5) 0.123(2) Uani 1 1 d . . . . .
H20A H 1.4374 -0.2745 0.6220 0.148 Uiso 1 1 calc R U . . .
H20B H 1.3648 -0.2058 0.6614 0.148 Uiso 1 1 calc R U . . .
C21 C 1.5187(7) -0.1214(9) 0.6747(6) 0.167(4) Uani 1 1 d . . . . .
H21A H 1.5502 -0.1483 0.7213 0.251 Uiso 1 1 calc R U . . .
H21B H 1.4989 -0.0583 0.6996 0.251 Uiso 1 1 calc R U . . .
H21C H 1.5695 -0.1029 0.6346 0.251 Uiso 1 1 calc R U . . .
C22 C 1.4244(6) -0.2406(5) 0.4637(5) 0.1117(19) Uani 1 1 d . U . . .
H22A H 1.3684 -0.2553 0.4140 0.134 Uiso 1 1 calc R U . . .
H22B H 1.4321 -0.3096 0.4738 0.134 Uiso 1 1 calc R U . . .
C23 C 1.5266(8) -0.1782(8) 0.4388(6) 0.161(3) Uani 1 1 d . . . . .
H23A H 1.5227 -0.1069 0.4342 0.242 Uiso 1 1 calc R U . . .
H23B H 1.5382 -0.2145 0.3830 0.242 Uiso 1 1 calc R U . . .
H23C H 1.5848 -0.1729 0.4833 0.242 Uiso 1 1 calc R U . . .
C24 C 0.7929(4) 0.0162(3) 0.1994(3) 0.0710(11) Uani 1 1 d . . . . .
H24 H 0.8384 -0.0118 0.2319 0.085 Uiso 1 1 calc R U . . .
C25 C 0.6910(4) -0.0488(4) 0.1655(3) 0.0817(13) Uani 1 1 d . . . . .
H25 H 0.6684 -0.1193 0.1749 0.098 Uiso 1 1 calc R U . . .
C26 C 0.6249(4) -0.0086(4) 0.1185(3) 0.0801(13) Uani 1 1 d . . . . .
H26 H 0.5552 -0.0502 0.0964 0.096 Uiso 1 1 calc R U . . .
C27 C 0.6617(3) 0.0954(4) 0.1035(3) 0.0681(10) Uani 1 1 d . . . . .
H27 H 0.6174 0.1236 0.0698 0.082 Uiso 1 1 calc R U . . .
C28 C 0.7640(3) 0.1568(3) 0.1385(2) 0.0528(8) Uani 1 1 d . . . . .
C29 C 0.8124(3) 0.2680(3) 0.1241(2) 0.0518(8) Uani 1 1 d . . . . .
C30 C 0.7624(3) 0.3199(3) 0.0702(2) 0.0549(8) Uani 1 1 d . . . . .
H30 H 0.6936 0.2849 0.0408 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8134(3) 0.4233(3) 0.0593(2) 0.0544(8) Uani 1 1 d . . . . .
C32 C 0.9182(3) 0.4718(3) 0.1055(2) 0.0541(8) Uani 1 1 d . . . . .
H32 H 0.9558 0.5412 0.1004 0.065 Uiso 1 1 calc R U . . .
C33 C 0.9636(3) 0.4164(3) 0.1574(2) 0.0501(8) Uani 1 1 d . . . . .
C34 C 1.0727(3) 0.4595(3) 0.2080(2) 0.0493(7) Uani 1 1 d . . . . .
C35 C 1.1389(3) 0.5602(3) 0.2085(3) 0.0618(9) Uani 1 1 d . . . . .
H35 H 1.1164 0.6062 0.1763 0.074 Uiso 1 1 calc R U . . .
C36 C 1.2397(4) 0.5927(4) 0.2576(3) 0.0729(11) Uani 1 1 d . . . . .
H36 H 1.2857 0.6609 0.2591 0.088 Uiso 1 1 calc R U . . .
C37 C 1.2710(4) 0.5222(4) 0.3044(3) 0.0743(11) Uani 1 1 d . . . . .
H37 H 1.3387 0.5415 0.3371 0.089 Uiso 1 1 calc R U . . .
C38 C 1.1993(3) 0.4227(4) 0.3013(3) 0.0669(10) Uani 1 1 d . . . . .
H38 H 1.2195 0.3760 0.3342 0.080 Uiso 1 1 calc R U . . .
C39 C 0.7635(3) 0.4807(3) 0.0042(3) 0.0617(9) Uani 1 1 d . . . . .
C40 C 0.7972(4) 0.5845(4) -0.0085(3) 0.0766(12) Uani 1 1 d . . . . .
H40 H 0.8627 0.6321 0.0188 0.092 Uiso 1 1 calc R U . . .
C41 C 0.7266(4) 0.6136(4) -0.0650(4) 0.0832(13) Uani 1 1 d . . . . .
H41 H 0.7403 0.6817 -0.0797 0.100 Uiso 1 1 calc R U . . .
C42 C 0.6347(4) 0.5322(4) -0.0971(3) 0.0790(12) Uani 1 1 d . . . . .
C43 C 0.5562(6) 0.6307(7) -0.1906(5) 0.128(3) Uani 1 1 d . . . . .
H43A H 0.5080 0.6115 -0.2459 0.154 Uiso 1 1 d R U . . .
H43B H 0.6280 0.6623 -0.2029 0.154 Uiso 1 1 d R U . . .
C44 C 0.5272(9) 0.7139(10) -0.1242(9) 0.201(6) Uani 1 1 d . . . . .
H44A H 0.5428 0.7017 -0.0655 0.302 Uiso 1 1 calc R U . . .
H44B H 0.4523 0.7073 -0.1366 0.302 Uiso 1 1 calc R U . . .
H44C H 0.5683 0.7851 -0.1283 0.302 Uiso 1 1 calc R U . . .
C46 C 0.4113(13) 0.4237(15) -0.1529(7) 0.274(10) Uani 1 1 d . . . . .
H46A H 0.3747 0.3586 -0.1347 0.412 Uiso 1 1 calc R U . . .
H46B H 0.3602 0.4592 -0.1717 0.412 Uiso 1 1 calc R U . . .
H46C H 0.4613 0.4710 -0.1042 0.412 Uiso 1 1 calc R U . . .
C45 C 0.4600(9) 0.4012(12) -0.2148(8) 0.198(6) Uani 1 1 d . . . . .
H45A H 0.4261 0.4015 -0.2731 0.237 Uiso 1 1 calc R U . . .
H45B H 0.4870 0.3390 -0.2138 0.237 Uiso 1 1 calc R U . . .
N1 N 1.0647(2) 0.1493(2) 0.15008(19) 0.0541(7) Uani 1 1 d . . . . .
N2 N 1.0615(3) 0.1541(3) 0.3190(2) 0.0565(7) Uani 1 1 d . . . . .
N3 N 0.9461(3) 0.2791(3) 0.3764(2) 0.0630(8) Uani 1 1 d . . . . .
N4 N 1.3909(4) -0.1892(4) 0.5395(3) 0.0965(12) Uani 1 1 d . U . . .
N5 N 0.8286(2) 0.1173(2) 0.1873(2) 0.0552(7) Uani 1 1 d . . . . .
N6 N 0.9103(2) 0.3162(2) 0.16670(19) 0.0486(6) Uani 1 1 d . . . . .
N7 N 1.1030(2) 0.3905(3) 0.2538(2) 0.0561(7) Uani 1 1 d . . . . .
N8 N 0.5524(4) 0.5336(5) -0.1544(4) 0.1177(19) Uani 1 1 d . . . . .
N10 N 0.6436(4) 0.1494(4) 0.8336(5) 0.1042(15) Uani 1 1 d . . . . .
N12 N 0.0837(9) 0.2088(8) 0.7498(5) 0.182(4) Uani 1 1 d . . . . .
O1 O 0.7327(5) 0.1699(5) 0.8059(5) 0.161(2) Uani 1 1 d . . . . .
O2 O 0.6451(5) 0.1218(5) 0.8994(4) 0.1355(17) Uani 1 1 d . . . . .
O3 O 0.5696(5) 0.1660(5) 0.7912(4) 0.151(2) Uani 1 1 d . . . . .
O4 O 0.0411(13) 0.2824(10) 0.7492(6) 0.329(8) Uani 1 1 d . . . . .
O5 O 0.0586(8) 0.1718(7) 0.8212(6) 0.229(4) Uani 1 1 d . . . . .
O6 O 0.1162(6) 0.1647(6) 0.6895(3) 0.183(3) Uani 1 1 d . . . . .
S2 S 1.28638(10) -0.09747(11) 0.42850(8) 0.0780(3) Uani 1 1 d . . . . .
S3 S 0.63845(10) 0.41638(10) -0.05693(8) 0.0797(4) Uani 1 1 d . . . . .
Zn1 Zn 0.98491(3) 0.23448(3) 0.24316(3) 0.0548(2) 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 1.346(5) . ?
C1 C2 1.362(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.342(5) . ?
C5 C6 1.492(5) . ?
C6 N2 1.339(5) . ?
C6 C7 1.380(5) . ?
C7 C8 1.424(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.424(6) . ?
C8 C16 1.424(6) . ?
C9 C10 1.360(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.349(5) . ?
C10 C11 1.486(6) . ?
C11 N3 1.351(5) . ?
C11 C12 1.374(6) . ?
C12 C13 1.398(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.355(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(7) . ?
C14 H14 0.9300 . ?
C15 N3 1.341(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(6) . ?
C16 S2 1.742(5) . ?
C17 C18 1.363(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(8) . ?
C18 H18 0.9300 . ?
C19 N4 1.386(6) . ?
C19 S2 1.742(5) . ?
C20 N4 1.445(8) . ?
C20 C21 1.459(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N4 1.417(9) . ?
C22 C23 1.488(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N5 1.330(5) . ?
C24 C25 1.379(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.345(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(6) . ?
C27 H27 0.9300 . ?
C28 N5 1.340(5) . ?
C28 C29 1.486(5) . ?
C29 N6 1.325(5) . ?
C29 C30 1.382(5) . ?
C30 C31 1.385(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.417(5) . ?
C31 C39 1.444(5) . ?
C32 C33 1.363(5) . ?
C32 H32 0.9300 . ?
C33 N6 1.348(4) . ?
C33 C34 1.482(5) . ?
C34 N7 1.351(5) . ?
C34 C35 1.368(5) . ?
C35 C36 1.384(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(6) . ?
C37 H37 0.9300 . ?
C38 N7 1.325(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.364(6) . ?
C39 S3 1.736(4) . ?
C40 C41 1.385(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.366(7) . ?
C41 H41 0.9300 . ?
C42 N8 1.339(6) . ?
C42 S3 1.740(5) . ?
C43 N8 1.461(8) . ?
C43 C44 1.517(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 C45 1.235(13) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C45 N8 1.867(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
N1 Zn1 2.181(3) . ?
N2 Zn1 2.059(3) . ?
N3 Zn1 2.189(3) . ?
N5 Zn1 2.205(3) . ?
N6 Zn1 2.063(3) . ?
N7 Zn1 2.178(3) . ?
N10 O2 1.134(7) . ?
N10 O3 1.209(7) . ?
N10 O1 1.254(7) . ?
N12 O6 1.186(8) . ?
N12 O4 1.234(9) . ?
N12 O5 1.312(10) . ?

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 123.3(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 115.0(3) . . ?
C4 C5 C6 123.1(3) . . ?
N2 C6 C7 122.0(3) . . ?
N2 C6 C5 114.2(3) . . ?
C7 C6 C5 123.8(3) . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 116.4(3) . . ?
C9 C8 C16 120.9(4) . . ?
C7 C8 C16 122.6(4) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N2 C10 C9 122.0(4) . . ?
N2 C10 C11 113.9(3) . . ?
C9 C10 C11 124.1(3) . . ?
N3 C11 C12 120.6(4) . . ?
N3 C11 C10 115.2(3) . . ?
C12 C11 C10 124.2(4) . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 118.4(4) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
N3 C15 C14 123.2(4) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C17 C16 C8 130.9(5) . . ?
C17 C16 S2 108.3(4) . . ?
C8 C16 S2 120.6(3) . . ?
C16 C17 C18 117.0(5) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
C19 C18 C17 112.3(5) . . ?
C19 C18 H18 123.8 . . ?
C17 C18 H18 123.8 . . ?
C18 C19 N4 129.0(5) . . ?
C18 C19 S2 110.7(4) . . ?
N4 C19 S2 120.3(4) . . ?
N4 C20 C21 114.1(6) . . ?
N4 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
N4 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 115.3(6) . . ?
N4 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
N4 C22 H22B 108.4 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 122.6(4) . . ?
N5 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
N5 C28 C27 120.8(3) . . ?
N5 C28 C29 115.3(3) . . ?
C27 C28 C29 123.8(3) . . ?
N6 C29 C30 120.8(3) . . ?
N6 C29 C28 115.0(3) . . ?
C30 C29 C28 124.3(3) . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 116.8(3) . . ?
C30 C31 C39 122.6(3) . . ?
C32 C31 C39 120.7(3) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
N6 C33 C32 121.4(3) . . ?
N6 C33 C34 114.7(3) . . ?
C32 C33 C34 123.9(3) . . ?
N7 C34 C35 121.9(3) . . ?
N7 C34 C33 114.4(3) . . ?
C35 C34 C33 123.7(3) . . ?
C34 C35 C36 119.2(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 119.0(4) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C38 C37 C36 118.4(4) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
N7 C38 C37 123.1(4) . . ?
N7 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C40 C39 C31 130.6(4) . . ?
C40 C39 S3 109.7(3) . . ?
C31 C39 S3 119.7(3) . . ?
C39 C40 C41 114.9(4) . . ?
C39 C40 H40 122.5 . . ?
C41 C40 H40 122.5 . . ?
C42 C41 C40 113.1(4) . . ?
C42 C41 H41 123.4 . . ?
C40 C41 H41 123.4 . . ?
N8 C42 C41 127.7(5) . . ?
N8 C42 S3 121.7(4) . . ?
C41 C42 S3 110.5(3) . . ?
N8 C43 C44 110.0(7) . . ?
N8 C43 H43A 109.5 . . ?
C44 C43 H43A 111.2 . . ?
N8 C43 H43B 109.9 . . ?
C44 C43 H43B 108.2 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46 C45 N8 78.3(13) . . ?
C46 C45 H45A 115.5 . . ?
N8 C45 H45A 115.5 . . ?
C46 C45 H45B 115.5 . . ?
N8 C45 H45B 115.5 . . ?
H45A C45 H45B 112.5 . . ?
C5 N1 C1 118.3(3) . . ?
C5 N1 Zn1 115.0(2) . . ?
C1 N1 Zn1 126.6(3) . . ?
C6 N2 C10 119.9(3) . . ?
C6 N2 Zn1 119.9(2) . . ?
C10 N2 Zn1 120.2(3) . . ?
C15 N3 C11 118.7(3) . . ?
C15 N3 Zn1 126.2(3) . . ?
C11 N3 Zn1 114.9(2) . . ?
C19 N4 C22 120.6(5) . . ?
C19 N4 C20 118.0(6) . . ?
C22 N4 C20 121.4(5) . . ?
C24 N5 C28 118.8(3) . . ?
C24 N5 Zn1 127.1(3) . . ?
C28 N5 Zn1 114.1(2) . . ?
C29 N6 C33 120.5(3) . . ?
C29 N6 Zn1 119.8(2) . . ?
C33 N6 Zn1 119.6(2) . . ?
C38 N7 C34 118.4(3) . . ?
C38 N7 Zn1 125.9(3) . . ?
C34 N7 Zn1 115.6(2) . . ?
C42 N8 C43 119.7(5) . . ?
C42 N8 C45 118.0(5) . . ?
C43 N8 C45 119.1(5) . . ?
O2 N10 O3 128.1(7) . . ?
O2 N10 O1 113.8(7) . . ?
O3 N10 O1 118.0(7) . . ?
O6 N12 O4 126.8(8) . . ?
O6 N12 O5 126.5(9) . . ?
O4 N12 O5 104.4(10) . . ?
C16 S2 C19 91.6(2) . . ?
C39 S3 C42 91.8(2) . . ?
N2 Zn1 N6 179.18(11) . . ?
N2 Zn1 N7 103.63(12) . . ?
N6 Zn1 N7 75.68(11) . . ?
N2 Zn1 N1 75.87(11) . . ?
N6 Zn1 N1 103.70(11) . . ?
N7 Zn1 N1 93.75(11) . . ?
N2 Zn1 N3 75.67(12) . . ?
N6 Zn1 N3 104.75(12) . . ?
N7 Zn1 N3 92.43(12) . . ?
N1 Zn1 N3 151.54(12) . . ?
N2 Zn1 N5 105.02(12) . . ?
N6 Zn1 N5 75.65(11) . . ?
N7 Zn1 N5 151.23(12) . . ?
N1 Zn1 N5 90.73(11) . . ?
N3 Zn1 N5 97.04(12) . . ?

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 -0.2(7) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C3 C4 C5 N1 -2.3(7) . . . . ?
C3 C4 C5 C6 -179.7(4) . . . . ?
N1 C5 C6 N2 -2.5(5) . . . . ?
C4 C5 C6 N2 175.1(4) . . . . ?
N1 C5 C6 C7 177.3(4) . . . . ?
C4 C5 C6 C7 -5.1(6) . . . . ?
N2 C6 C7 C8 -1.1(6) . . . . ?
C5 C6 C7 C8 179.2(4) . . . . ?
C6 C7 C8 C9 1.4(6) . . . . ?
C6 C7 C8 C16 -177.8(4) . . . . ?
C7 C8 C9 C10 -1.4(7) . . . . ?
C16 C8 C9 C10 177.8(4) . . . . ?
C8 C9 C10 N2 1.0(7) . . . . ?
C8 C9 C10 C11 -177.6(4) . . . . ?
N2 C10 C11 N3 4.5(5) . . . . ?
C9 C10 C11 N3 -176.8(4) . . . . ?
N2 C10 C11 C12 -175.2(4) . . . . ?
C9 C10 C11 C12 3.4(7) . . . . ?
N3 C11 C12 C13 0.0(8) . . . . ?
C10 C11 C12 C13 179.7(5) . . . . ?
C11 C12 C13 C14 -0.7(9) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C13 C14 C15 N3 0.0(8) . . . . ?
C9 C8 C16 C17 -6.8(9) . . . . ?
C7 C8 C16 C17 172.4(5) . . . . ?
C9 C8 C16 S2 179.0(4) . . . . ?
C7 C8 C16 S2 -1.9(7) . . . . ?
C8 C16 C17 C18 -174.8(6) . . . . ?
S2 C16 C17 C18 0.0(7) . . . . ?
C16 C17 C18 C19 -0.7(9) . . . . ?
C17 C18 C19 N4 -177.8(6) . . . . ?
C17 C18 C19 S2 1.0(7) . . . . ?
N5 C24 C25 C26 -0.1(7) . . . . ?
C24 C25 C26 C27 1.8(7) . . . . ?
C25 C26 C27 C28 -1.6(7) . . . . ?
C26 C27 C28 N5 -0.2(6) . . . . ?
C26 C27 C28 C29 178.2(4) . . . . ?
N5 C28 C29 N6 -4.6(4) . . . . ?
C27 C28 C29 N6 177.0(3) . . . . ?
N5 C28 C29 C30 174.6(3) . . . . ?
C27 C28 C29 C30 -3.8(6) . . . . ?
N6 C29 C30 C31 0.0(5) . . . . ?
C28 C29 C30 C31 -179.2(3) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C29 C30 C31 C39 -179.4(3) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C39 C31 C32 C33 179.8(3) . . . . ?
C31 C32 C33 N6 -0.8(5) . . . . ?
C31 C32 C33 C34 179.7(3) . . . . ?
N6 C33 C34 N7 1.7(4) . . . . ?
C32 C33 C34 N7 -178.7(3) . . . . ?
N6 C33 C34 C35 -178.9(3) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
N7 C34 C35 C36 -0.2(6) . . . . ?
C33 C34 C35 C36 -179.7(3) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C37 C38 N7 1.9(7) . . . . ?
C30 C31 C39 C40 173.9(5) . . . . ?
C32 C31 C39 C40 -5.8(7) . . . . ?
C30 C31 C39 S3 -4.2(5) . . . . ?
C32 C31 C39 S3 176.1(3) . . . . ?
C31 C39 C40 C41 -178.2(4) . . . . ?
S3 C39 C40 C41 0.1(6) . . . . ?
C39 C40 C41 C42 0.7(7) . . . . ?
C40 C41 C42 N8 -178.2(6) . . . . ?
C40 C41 C42 S3 -1.1(6) . . . . ?
C4 C5 N1 C1 2.0(6) . . . . ?
C6 C5 N1 C1 179.7(3) . . . . ?
C4 C5 N1 Zn1 -175.8(3) . . . . ?
C6 C5 N1 Zn1 1.8(4) . . . . ?
C2 C1 N1 C5 -0.8(6) . . . . ?
C2 C1 N1 Zn1 176.8(3) . . . . ?
C7 C6 N2 C10 0.6(6) . . . . ?
C5 C6 N2 C10 -179.6(3) . . . . ?
C7 C6 N2 Zn1 -177.8(3) . . . . ?
C5 C6 N2 Zn1 2.0(5) . . . . ?
C9 C10 N2 C6 -0.5(6) . . . . ?
C11 C10 N2 C6 178.1(4) . . . . ?
C9 C10 N2 Zn1 177.8(3) . . . . ?
C11 C10 N2 Zn1 -3.5(5) . . . . ?
C14 C15 N3 C11 -0.7(7) . . . . ?
C14 C15 N3 Zn1 -175.7(4) . . . . ?
C12 C11 N3 C15 0.8(6) . . . . ?
C10 C11 N3 C15 -179.0(4) . . . . ?
C12 C11 N3 Zn1 176.3(4) . . . . ?
C10 C11 N3 Zn1 -3.5(4) . . . . ?
C18 C19 N4 C22 179.4(6) . . . . ?
S2 C19 N4 C22 0.7(8) . . . . ?
C18 C19 N4 C20 -1.9(9) . . . . ?
S2 C19 N4 C20 179.3(4) . . . . ?
C23 C22 N4 C19 88.7(7) . . . . ?
C23 C22 N4 C20 -89.9(8) . . . . ?
C21 C20 N4 C19 -84.2(9) . . . . ?
C21 C20 N4 C22 94.5(9) . . . . ?
C25 C24 N5 C28 -1.7(6) . . . . ?
C25 C24 N5 Zn1 176.1(3) . . . . ?
C27 C28 N5 C24 1.8(5) . . . . ?
C29 C28 N5 C24 -176.7(3) . . . . ?
C27 C28 N5 Zn1 -176.3(3) . . . . ?
C29 C28 N5 Zn1 5.3(4) . . . . ?
C30 C29 N6 C33 -0.8(5) . . . . ?
C28 C29 N6 C33 178.5(3) . . . . ?
C30 C29 N6 Zn1 -177.8(2) . . . . ?
C28 C29 N6 Zn1 1.5(4) . . . . ?
C32 C33 N6 C29 1.1(5) . . . . ?
C34 C33 N6 C29 -179.2(3) . . . . ?
C32 C33 N6 Zn1 178.2(3) . . . . ?
C34 C33 N6 Zn1 -2.2(4) . . . . ?
C37 C38 N7 C34 -1.7(6) . . . . ?
C37 C38 N7 Zn1 179.2(3) . . . . ?
C35 C34 N7 C38 0.9(5) . . . . ?
C33 C34 N7 C38 -179.6(3) . . . . ?
C35 C34 N7 Zn1 -179.9(3) . . . . ?
C33 C34 N7 Zn1 -0.4(4) . . . . ?
C41 C42 N8 C43 0.8(11) . . . . ?
S3 C42 N8 C43 -176.0(5) . . . . ?
C41 C42 N8 C45 160.1(6) . . . . ?
S3 C42 N8 C45 -16.7(9) . . . . ?
C44 C43 N8 C42 -79.8(10) . . . . ?
C44 C43 N8 C45 121.1(8) . . . . ?
C46 C45 N8 C42 96.7(8) . . . . ?
C46 C45 N8 C43 -103.9(8) . . . . ?
C17 C16 S2 C19 0.5(4) . . . . ?
C8 C16 S2 C19 175.9(4) . . . . ?
C18 C19 S2 C16 -0.9(5) . . . . ?
N4 C19 S2 C16 178.1(5) . . . . ?
C40 C39 S3 C42 -0.6(4) . . . . ?
C31 C39 S3 C42 177.9(3) . . . . ?
N8 C42 S3 C39 178.2(5) . . . . ?
C41 C42 S3 C39 0.9(4) . . . . ?

_refine_diff_density_max         1.344
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.082

_shelxl_version_number           2014/6

