# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1001780'
_audit_update_record             
;
2014-05-08 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28 N4 O3'
_chemical_formula_weight         408.49

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

loop_
_symmetry_equiv_pos_as_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                   13.215(5)
_cell_length_b                   10.327(5)
_cell_length_c                   16.162(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.560(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2201.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5201
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.84

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15253
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3870
_reflns_number_gt                2884
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0559P)²+0.7067P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3870
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.50443(11) 0.24684(14) 0.16325(9) 0.0580(4) Uani 1 1 d . . .
C18 C 0.39828(14) 0.32085(17) 0.27179(11) 0.0570(4) Uani 1 1 d . . .
C17 C 0.48674(14) 0.37472(19) 0.31491(11) 0.0600(5) Uani 1 1 d . . .
C3 C 1.05553(14) 0.40448(19) 0.09093(13) 0.0657(5) Uani 1 1 d . . .
N4 N 0.75535(12) 0.01221(16) 0.02535(11) 0.0630(4) Uani 1 1 d . . .
N1 N 1.14529(12) 0.42155(17) 0.05550(12) 0.0762(5) Uani 1 1 d . . .
C19 C 0.40978(14) 0.25493(17) 0.19665(11) 0.0574(5) Uani 1 1 d . . .
C8 C 0.86471(14) 0.37232(19) 0.16131(12) 0.0646(5) Uani 1 1 d . . .
O1 O 0.84122(11) -0.01293(17) 0.00303(10) 0.0879(5) Uani 1 1 d . . .
C11 C 0.58813(14) 0.30109(18) 0.20400(11) 0.0590(5) Uani 1 1 d . . .
C12 C 0.57851(15) 0.3597(2) 0.28000(12) 0.0648(5) Uani 1 1 d . . .
H12 H 0.6367 0.3904 0.3089 0.078 Uiso 1 1 calc R . .
C10 C 0.68564(15) 0.2985(2) 0.16741(12) 0.0676(5) Uani 1 1 d . . .
H10 H 0.6921 0.2463 0.1212 0.081 Uiso 1 1 calc R . .
C20 C 0.32333(15) 0.1969(2) 0.15714(13) 0.0702(5) Uani 1 1 d . . .
H20 H 0.3292 0.1517 0.1079 0.084 Uiso 1 1 calc R . .
O3 O 0.73289(13) -0.0126(2) 0.09581(10) 0.1022(6) Uani 1 1 d . . .
C4 C 1.03067(16) 0.4728(2) 0.16202(15) 0.0784(6) Uani 1 1 d . . .
H4 H 1.0775 0.5301 0.1870 0.094 Uiso 1 1 calc R . .
C6 C 0.98279(15) 0.3160(2) 0.05887(14) 0.0716(6) Uani 1 1 d . . .
H6 H 0.9972 0.2657 0.0134 0.086 Uiso 1 1 calc R . .
C13 C 0.51072(15) 0.1914(2) 0.07893(12) 0.0674(5) Uani 1 1 d . . .
H13A H 0.4617 0.1220 0.0710 0.081 Uiso 1 1 calc R . .
H13B H 0.5777 0.1552 0.0737 0.081 Uiso 1 1 calc R . .
C9 C 0.76615(15) 0.3657(2) 0.19541(13) 0.0684(5) Uani 1 1 d . . .
H9 H 0.7583 0.4146 0.2429 0.082 Uiso 1 1 calc R . .
C23 C 0.30186(15) 0.3289(2) 0.30304(12) 0.0679(5) Uani 1 1 d . . .
H23 H 0.2940 0.3734 0.3523 0.081 Uiso 1 1 calc R . .
C21 C 0.23107(16) 0.2060(2) 0.19025(14) 0.0768(6) Uani 1 1 d . . .
H21 H 0.1750 0.1663 0.1634 0.092 Uiso 1 1 calc R . .
N2 N 0.48181(13) 0.43628(19) 0.38724(10) 0.0794(5) Uani 1 1 d . . .
H2A H 0.5361 0.4667 0.4122 0.095 Uiso 1 1 calc R . .
H2B H 0.4244 0.4455 0.4088 0.095 Uiso 1 1 calc R . .
C5 C 0.93863(16) 0.4564(2) 0.19517(14) 0.0783(6) Uani 1 1 d . . .
H5 H 0.9249 0.5033 0.2423 0.094 Uiso 1 1 calc R . .
C7 C 0.89144(15) 0.3018(2) 0.09259(13) 0.0715(6) Uani 1 1 d . . .
H7 H 0.8452 0.2427 0.0688 0.086 Uiso 1 1 calc R . .
C22 C 0.21964(16) 0.2731(2) 0.26302(14) 0.0768(6) Uani 1 1 d . . .
H22 H 0.1561 0.2800 0.2844 0.092 Uiso 1 1 calc R . .
O2 O 0.69466(14) 0.0638(2) -0.02306(10) 0.1214(8) Uani 1 1 d . . .
C14 C 0.48987(17) 0.2949(2) 0.01185(12) 0.0761(6) Uani 1 1 d . . .
H14A H 0.4266 0.3380 0.0218 0.091 Uiso 1 1 calc R . .
H14B H 0.5434 0.3592 0.0168 0.091 Uiso 1 1 calc R . .
C1 C 1.16846(17) 0.3518(3) -0.01862(15) 0.0872(7) Uani 1 1 d . . .
H1A H 1.1723 0.2608 -0.0068 0.131 Uiso 1 1 calc R . .
H1B H 1.2323 0.3811 -0.0369 0.131 Uiso 1 1 calc R . .
H1C H 1.1162 0.3673 -0.0614 0.131 Uiso 1 1 calc R . .
C15 C 0.4835(2) 0.2429(3) -0.07447(14) 0.0902(7) Uani 1 1 d . . .
H15A H 0.4295 0.1793 -0.0799 0.108 Uiso 1 1 calc R . .
H15B H 0.5466 0.1993 -0.0846 0.108 Uiso 1 1 calc R . .
C2 C 1.21796(17) 0.5172(3) 0.08633(18) 0.0960(8) Uani 1 1 d . . .
H2C H 1.1863 0.6009 0.0860 0.144 Uiso 1 1 calc R . .
H2D H 1.2742 0.5189 0.0515 0.144 Uiso 1 1 calc R . .
H2E H 1.2417 0.4953 0.1419 0.144 Uiso 1 1 calc R . .
C16 C 0.4640(2) 0.3466(3) -0.13873(16) 0.1113(9) Uani 1 1 d . . .
H16A H 0.4021 0.3910 -0.1286 0.167 Uiso 1 1 calc R . .
H16B H 0.4582 0.3080 -0.1928 0.167 Uiso 1 1 calc R . .
H16C H 0.5192 0.4072 -0.1358 0.167 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
N3 C11 1.371(2) . ?
N3 C19 1.395(2) . ?
N3 C13 1.485(2) . ?
C18 C23 1.402(3) . ?
C18 C19 1.409(3) . ?
C18 C17 1.435(3) . ?
C17 N2 1.336(2) . ?
C17 C12 1.378(3) . ?
C3 N1 1.360(3) . ?
C3 C6 1.402(3) . ?
C3 C4 1.405(3) . ?
N4 O2 1.209(2) . ?
N4 O3 1.222(2) . ?
N4 O1 1.239(2) . ?
N1 C1 1.447(3) . ?
N1 C2 1.444(3) . ?
C19 C20 1.408(3) . ?
C8 C7 1.392(3) . ?
C8 C5 1.393(3) . ?
C8 C9 1.447(3) . ?
C11 C12 1.382(3) . ?
C11 C10 1.451(3) . ?
C12 H12 0.9300 . ?
C10 C9 1.326(3) . ?
C10 H10 0.9300 . ?
C20 C21 1.365(3) . ?
C20 H20 0.9300 . ?
C4 C5 1.370(3) . ?
C4 H4 0.9300 . ?
C6 C7 1.363(3) . ?
C6 H6 0.9300 . ?
C13 C14 1.535(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9 H9 0.9300 . ?
C23 C22 1.358(3) . ?
C23 H23 0.9300 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9300 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C22 H22 0.9300 . ?
C14 C15 1.492(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C15 C16 1.503(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N3 C19 120.35(15) . . ?
C11 N3 C13 120.58(15) . . ?
C19 N3 C13 118.73(15) . . ?
C23 C18 C19 119.23(18) . . ?
C23 C18 C17 122.21(18) . . ?
C19 C18 C17 118.53(16) . . ?
N2 C17 C12 120.26(18) . . ?
N2 C17 C18 121.79(17) . . ?
C12 C17 C18 117.94(17) . . ?
N1 C3 C6 121.65(19) . . ?
N1 C3 C4 122.25(18) . . ?
C6 C3 C4 116.09(19) . . ?
O2 N4 O3 120.39(18) . . ?
O2 N4 O1 119.13(18) . . ?
O3 N4 O1 120.47(18) . . ?
C3 N1 C1 121.27(17) . . ?
C3 N1 C2 121.45(19) . . ?
C1 N1 C2 117.10(19) . . ?
N3 C19 C18 120.65(17) . . ?
N3 C19 C20 121.38(17) . . ?
C18 C19 C20 117.96(17) . . ?
C7 C8 C5 115.65(18) . . ?
C7 C8 C9 123.93(18) . . ?
C5 C8 C9 120.38(18) . . ?
N3 C11 C12 119.33(17) . . ?
N3 C11 C10 120.46(17) . . ?
C12 C11 C10 120.21(18) . . ?
C17 C12 C11 123.03(18) . . ?
C17 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C9 C10 C11 124.44(19) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C5 C4 C3 121.08(19) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C7 C6 C3 121.76(19) . . ?
C7 C6 H6 119.1 . . ?
C3 C6 H6 119.1 . . ?
N3 C13 C14 111.25(16) . . ?
N3 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C10 C9 C8 128.10(19) . . ?
C10 C9 H9 116.0 . . ?
C8 C9 H9 116.0 . . ?
C22 C23 C18 121.4(2) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 N2 H2A 120.0 . . ?
C17 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C4 C5 C8 122.8(2) . . ?
C4 C5 H5 118.6 . . ?
C8 C5 H5 118.6 . . ?
C6 C7 C8 122.54(19) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C15 C14 C13 114.05(19) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C15 C16 112.8(2) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N1 C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 C18 C17 N2 -0.4(3) . . . . ?
C19 C18 C17 N2 -178.69(18) . . . . ?
C23 C18 C17 C12 178.74(18) . . . . ?
C19 C18 C17 C12 0.4(3) . . . . ?
C6 C3 N1 C1 1.9(3) . . . . ?
C4 C3 N1 C1 -178.8(2) . . . . ?
C6 C3 N1 C2 177.0(2) . . . . ?
C4 C3 N1 C2 -3.8(3) . . . . ?
C11 N3 C19 C18 1.2(3) . . . . ?
C13 N3 C19 C18 -172.21(16) . . . . ?
C11 N3 C19 C20 -178.19(17) . . . . ?
C13 N3 C19 C20 8.4(3) . . . . ?
C23 C18 C19 N3 179.05(16) . . . . ?
C17 C18 C19 N3 -2.6(3) . . . . ?
C23 C18 C19 C20 -1.5(3) . . . . ?
C17 C18 C19 C20 176.82(17) . . . . ?
C19 N3 C11 C12 2.4(3) . . . . ?
C13 N3 C11 C12 175.66(17) . . . . ?
C19 N3 C11 C10 -176.87(17) . . . . ?
C13 N3 C11 C10 -3.6(3) . . . . ?
N2 C17 C12 C11 -177.63(19) . . . . ?
C18 C17 C12 C11 3.2(3) . . . . ?
N3 C11 C12 C17 -4.7(3) . . . . ?
C10 C11 C12 C17 174.54(19) . . . . ?
N3 C11 C10 C9 168.72(19) . . . . ?
C12 C11 C10 C9 -10.5(3) . . . . ?
N3 C19 C20 C21 -179.71(18) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
N1 C3 C4 C5 178.2(2) . . . . ?
C6 C3 C4 C5 -2.5(3) . . . . ?
N1 C3 C6 C7 -177.8(2) . . . . ?
C4 C3 C6 C7 2.9(3) . . . . ?
C11 N3 C13 C14 -88.2(2) . . . . ?
C19 N3 C13 C14 85.2(2) . . . . ?
C11 C10 C9 C8 -177.71(19) . . . . ?
C7 C8 C9 C10 -2.6(4) . . . . ?
C5 C8 C9 C10 174.9(2) . . . . ?
C19 C18 C23 C22 0.9(3) . . . . ?
C17 C18 C23 C22 -177.43(19) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C3 C4 C5 C8 0.0(4) . . . . ?
C7 C8 C5 C4 2.1(3) . . . . ?
C9 C8 C5 C4 -175.6(2) . . . . ?
C3 C6 C7 C8 -0.9(4) . . . . ?
C5 C8 C7 C6 -1.7(3) . . . . ?
C9 C8 C7 C6 175.9(2) . . . . ?
C18 C23 C22 C21 0.5(3) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
N3 C13 C14 C15 -173.52(18) . . . . ?
C13 C14 C15 C16 -179.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.029
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1044898'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H56 N10 S4 Zn'
_chemical_formula_sum            'C50 H56 N10 S4 Zn'
_chemical_formula_weight         990.66

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

loop_
_symmetry_equiv_pos_as_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                   20.941(5)
_cell_length_b                   11.461(5)
_cell_length_c                   22.337(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.490(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5113(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2532
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      20.32

_exptl_crystal_description       BEEDLE
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17893
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4517
_reflns_number_gt                2736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4517
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.63934(5) 0.7500 0.0648(2) Uani 1 2 d S . .
S1 S 0.62427(5) 0.91040(9) 0.89820(5) 0.0840(3) Uani 1 1 d . . .
S2 S 0.35002(6) 0.40699(10) 0.81575(5) 0.0888(4) Uani 1 1 d . . .
N2 N 0.59906(11) 0.8173(2) 1.07746(11) 0.0486(6) Uani 1 1 d . . .
C6 C 0.67688(15) 0.9453(3) 1.15112(13) 0.0451(7) Uani 1 1 d . . .
C7 C 0.73107(15) 0.8827(3) 1.13935(14) 0.0472(8) Uani 1 1 d . . .
C1 C 0.61080(15) 0.9096(3) 1.12027(14) 0.0457(7) Uani 1 1 d . . .
C8 C 0.71582(17) 0.7998(3) 1.09243(16) 0.0509(8) Uani 1 1 d . . .
C17 C 0.61107(16) 0.4774(3) 0.91716(14) 0.0556(8) Uani 1 1 d . . .
H17 H 0.5742 0.5250 0.9140 0.067 Uiso 1 1 calc R . .
C15 C 0.65953(17) 0.3135(3) 0.87782(15) 0.0569(9) Uani 1 1 d . . .
N1 N 0.79491(12) 0.9061(2) 1.17251(13) 0.0640(8) Uani 1 1 d . . .
H1A H 0.8272 0.8691 1.1646 0.077 Uiso 1 1 calc R . .
H1B H 0.8034 0.9581 1.2016 0.077 Uiso 1 1 calc R . .
C5 C 0.68665(19) 1.0407(3) 1.19259(16) 0.0579(9) Uani 1 1 d . . .
C12 C 0.67123(16) 0.4994(3) 0.96465(14) 0.0514(8) Uani 1 1 d . . .
C9 C 0.65086(15) 0.7659(2) 1.06192(14) 0.0457(7) Uani 1 1 d . . .
C25 C 0.40674(18) 0.4847(3) 0.79960(15) 0.0635(9) Uani 1 1 d . . .
N3 N 0.65409(16) 0.2229(3) 0.83648(14) 0.0786(9) Uani 1 1 d . . .
C16 C 0.60525(19) 0.3877(3) 0.87545(16) 0.0570(9) Uani 1 1 d . . .
C21 C 0.48609(16) 0.8276(3) 0.99752(16) 0.0684(10) Uani 1 1 d . . .
H21A H 0.5089 0.8300 0.9656 0.082 Uiso 1 1 calc R . .
H21B H 0.4787 0.9073 1.0084 0.082 Uiso 1 1 calc R . .
C14 C 0.72012(17) 0.3360(3) 0.92533(15) 0.0598(9) Uani 1 1 d . . .
H14 H 0.7573 0.2893 0.9285 0.072 Uiso 1 1 calc R . .
C2 C 0.55751(19) 0.9672(3) 1.13350(17) 0.0631(10) Uani 1 1 d . . .
C10 C 0.63645(16) 0.6753(3) 1.01398(14) 0.0533(8) Uani 1 1 d . . .
H10 H 0.5945 0.6751 0.9841 0.064 Uiso 1 1 calc R . .
C11 C 0.67994(17) 0.5929(3) 1.01052(15) 0.0567(9) Uani 1 1 d . . .
H11 H 0.7212 0.5954 1.0414 0.068 Uiso 1 1 calc R . .
C20 C 0.52963(15) 0.7657(3) 1.05489(15) 0.0602(9) Uani 1 1 d . . .
H20A H 0.5089 0.7707 1.0882 0.072 Uiso 1 1 calc R . .
H20B H 0.5329 0.6838 1.0451 0.072 Uiso 1 1 calc R . .
C13 C 0.72482(17) 0.4258(3) 0.96680(16) 0.0608(9) Uani 1 1 d . . .
H13 H 0.7654 0.4382 0.9977 0.073 Uiso 1 1 calc R . .
C3 C 0.5699(2) 1.0582(4) 1.17487(18) 0.0714(11) Uani 1 1 d . . .
C4 C 0.6345(2) 1.0960(4) 1.2042(2) 0.0735(11) Uani 1 1 d . . .
N4 N 0.56109(15) 0.7382(3) 0.81391(15) 0.0748(9) Uani 1 1 d . . .
N5 N 0.44689(16) 0.5417(3) 0.78741(15) 0.0845(10) Uani 1 1 d . . .
C24 C 0.58745(16) 0.8102(3) 0.84934(17) 0.0583(9) Uani 1 1 d . . .
C19 C 0.5910(2) 0.1944(4) 0.79104(18) 0.0945(14) Uani 1 1 d . . .
H19A H 0.5565 0.1931 0.8112 0.142 Uiso 1 1 calc R . .
H19B H 0.5941 0.1190 0.7733 0.142 Uiso 1 1 calc R . .
H19C H 0.5805 0.2519 0.7583 0.142 Uiso 1 1 calc R . .
C22 C 0.41766(17) 0.7653(4) 0.97073(18) 0.0819(12) Uani 1 1 d . . .
H22A H 0.3991 0.7495 1.0048 0.098 Uiso 1 1 calc R . .
H22B H 0.3870 0.8171 0.9414 0.098 Uiso 1 1 calc R . .
C18 C 0.7126(2) 0.1565(4) 0.8345(2) 0.0936(13) Uani 1 1 d . . .
H18A H 0.7459 0.2087 0.8284 0.140 Uiso 1 1 calc R . .
H18B H 0.7000 0.1017 0.8005 0.140 Uiso 1 1 calc R . .
H18C H 0.7304 0.1152 0.8734 0.140 Uiso 1 1 calc R . .
C23 C 0.4227(2) 0.6546(4) 0.9385(2) 0.1160(17) Uani 1 1 d . . .
H23A H 0.4434 0.6689 0.9062 0.174 Uiso 1 1 calc R . .
H23B H 0.3788 0.6229 0.9201 0.174 Uiso 1 1 calc R . .
H23C H 0.4494 0.6001 0.9683 0.174 Uiso 1 1 calc R . .
H2 H 0.5136(17) 0.950(3) 1.1121(15) 0.067(11) Uiso 1 1 d . . .
H3 H 0.5337(16) 1.097(3) 1.1853(14) 0.067(10) Uiso 1 1 d . . .
H4 H 0.641(2) 1.153(3) 1.2298(18) 0.094(15) Uiso 1 1 d . . .
H5 H 0.7280(14) 1.065(2) 1.2105(13) 0.043(8) Uiso 1 1 d . . .
H8 H 0.7470(15) 0.764(3) 1.0825(13) 0.058(10) Uiso 1 1 d . . .
H16 H 0.5660(16) 0.381(3) 0.8445(15) 0.066(11) Uiso 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
Zn1 N5 1.936(3) 2_656 ?
Zn1 N5 1.936(3) . ?
Zn1 N4 1.965(3) . ?
Zn1 N4 1.965(3) 2_656 ?
S1 C24 1.612(4) . ?
S2 C25 1.610(4) . ?
N2 C9 1.368(3) . ?
N2 C1 1.397(4) . ?
N2 C20 1.509(4) . ?
C6 C5 1.407(4) . ?
C6 C1 1.409(4) . ?
C6 C7 1.432(4) . ?
C7 N1 1.346(4) . ?
C7 C8 1.379(4) . ?
C1 C2 1.402(4) . ?
C8 C9 1.382(4) . ?
C8 H8 0.86(3) . ?
C17 C16 1.368(4) . ?
C17 C12 1.404(4) . ?
C17 H17 0.9300 . ?
C15 N3 1.372(4) . ?
C15 C16 1.408(5) . ?
C15 C14 1.412(4) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C5 C4 1.354(5) . ?
C5 H5 0.88(3) . ?
C12 C13 1.393(4) . ?
C12 C11 1.456(4) . ?
C9 C10 1.456(4) . ?
C25 N5 1.160(4) . ?
N3 C19 1.440(5) . ?
N3 C18 1.453(5) . ?
C16 H16 0.90(3) . ?
C21 C20 1.508(4) . ?
C21 C22 1.551(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C14 C13 1.368(4) . ?
C14 H14 0.9300 . ?
C2 C3 1.366(5) . ?
C2 H2 0.92(3) . ?
C10 C11 1.330(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C13 H13 0.9300 . ?
C3 C4 1.384(6) . ?
C3 H3 0.97(3) . ?
C4 H4 0.85(4) . ?
N4 C24 1.162(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 C23 1.478(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N5 109.3(2) 2_656 . ?
N5 Zn1 N4 108.30(13) 2_656 . ?
N5 Zn1 N4 110.67(14) . . ?
N5 Zn1 N4 110.67(14) 2_656 2_656 ?
N5 Zn1 N4 108.30(13) . 2_656 ?
N4 Zn1 N4 109.58(18) . 2_656 ?
C9 N2 C1 120.7(2) . . ?
C9 N2 C20 120.3(3) . . ?
C1 N2 C20 118.6(2) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 122.9(3) . . ?
C1 C6 C7 118.7(3) . . ?
N1 C7 C8 121.4(3) . . ?
N1 C7 C6 120.6(3) . . ?
C8 C7 C6 118.0(3) . . ?
N2 C1 C2 120.9(3) . . ?
N2 C1 C6 120.0(3) . . ?
C2 C1 C6 119.1(3) . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 H8 121(2) . . ?
C9 C8 H8 117(2) . . ?
C16 C17 C12 121.7(3) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
N3 C15 C16 122.0(3) . . ?
N3 C15 C14 121.3(3) . . ?
C16 C15 C14 116.8(3) . . ?
C7 N1 H1A 120.0 . . ?
C7 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 120.3(19) . . ?
C6 C5 H5 118.0(18) . . ?
C13 C12 C17 116.6(3) . . ?
C13 C12 C11 119.5(3) . . ?
C17 C12 C11 123.9(3) . . ?
N2 C9 C8 119.4(3) . . ?
N2 C9 C10 119.3(3) . . ?
C8 C9 C10 121.3(3) . . ?
N5 C25 S2 179.0(4) . . ?
C15 N3 C19 121.3(3) . . ?
C15 N3 C18 121.1(3) . . ?
C19 N3 C18 117.5(3) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 117(2) . . ?
C15 C16 H16 121(2) . . ?
C20 C21 C22 111.3(3) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 118(2) . . ?
C1 C2 H2 122(2) . . ?
C11 C10 C9 123.7(3) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C11 C12 128.3(3) . . ?
C10 C11 H11 115.8 . . ?
C12 C11 H11 115.8 . . ?
N2 C20 C21 112.0(3) . . ?
N2 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C14 C13 C12 122.6(3) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 121(2) . . ?
C4 C3 H3 117.8(19) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120(3) . . ?
C3 C4 H4 120(3) . . ?
C24 N4 Zn1 167.7(3) . . ?
C25 N5 Zn1 168.0(3) . . ?
N4 C24 S1 179.6(4) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C22 C21 112.9(4) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?

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
C5 C6 C7 N1 6.3(5) . . . . ?
C1 C6 C7 N1 -173.2(3) . . . . ?
C5 C6 C7 C8 -172.4(3) . . . . ?
C1 C6 C7 C8 8.1(4) . . . . ?
C9 N2 C1 C2 176.1(3) . . . . ?
C20 N2 C1 C2 -11.4(4) . . . . ?
C9 N2 C1 C6 -4.3(4) . . . . ?
C20 N2 C1 C6 168.2(2) . . . . ?
C5 C6 C1 N2 178.2(3) . . . . ?
C7 C6 C1 N2 -2.3(4) . . . . ?
C5 C6 C1 C2 -2.2(4) . . . . ?
C7 C6 C1 C2 177.3(3) . . . . ?
N1 C7 C8 C9 173.5(3) . . . . ?
C6 C7 C8 C9 -7.8(5) . . . . ?
C1 C6 C5 C4 1.5(5) . . . . ?
C7 C6 C5 C4 -178.0(3) . . . . ?
C16 C17 C12 C13 0.5(5) . . . . ?
C16 C17 C12 C11 -179.4(3) . . . . ?
C1 N2 C9 C8 4.9(4) . . . . ?
C20 N2 C9 C8 -167.5(3) . . . . ?
C1 N2 C9 C10 -175.8(3) . . . . ?
C20 N2 C9 C10 11.8(4) . . . . ?
C7 C8 C9 N2 1.4(5) . . . . ?
C7 C8 C9 C10 -177.9(3) . . . . ?
C16 C15 N3 C19 -4.2(5) . . . . ?
C14 C15 N3 C19 175.3(3) . . . . ?
C16 C15 N3 C18 172.2(3) . . . . ?
C14 C15 N3 C18 -8.4(5) . . . . ?
C12 C17 C16 C15 -0.5(5) . . . . ?
N3 C15 C16 C17 179.6(3) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
N3 C15 C14 C13 -179.2(3) . . . . ?
C16 C15 C14 C13 0.3(5) . . . . ?
N2 C1 C2 C3 -179.1(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
N2 C9 C10 C11 -155.1(3) . . . . ?
C8 C9 C10 C11 24.2(5) . . . . ?
C9 C10 C11 C12 -179.4(3) . . . . ?
C13 C12 C11 C10 175.9(3) . . . . ?
C17 C12 C11 C10 -4.2(5) . . . . ?
C9 N2 C20 C21 -98.7(3) . . . . ?
C1 N2 C20 C21 88.8(3) . . . . ?
C22 C21 C20 N2 173.8(3) . . . . ?
C15 C14 C13 C12 -0.2(5) . . . . ?
C17 C12 C13 C14 -0.1(5) . . . . ?
C11 C12 C13 C14 179.8(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C6 C5 C4 C3 0.1(6) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
N5 Zn1 N4 C24 153.3(15) 2_656 . . . ?
N5 Zn1 N4 C24 -86.9(15) . . . . ?
N4 Zn1 N4 C24 32.5(14) 2_656 . . . ?
S2 C25 N5 Zn1 -34(25) . . . . ?
N5 Zn1 N5 C25 -90.9(16) 2_656 . . . ?
N4 Zn1 N5 C25 149.9(16) . . . . ?
N4 Zn1 N5 C25 29.8(16) 2_656 . . . ?
Zn1 N4 C24 S1 -99(100) . . . . ?
C20 C21 C22 C23 -73.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1033968'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 Hg N6 S3'
_chemical_formula_sum            'C26 H27 Hg N6 S3'
_chemical_formula_weight         720.31

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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.226(5)
_cell_length_b                   11.535(5)
_cell_length_c                   11.969(5)
_cell_angle_alpha                108.012(5)
_cell_angle_beta                 100.682(5)
_cell_angle_gamma                90.099(5)
_cell_volume                     1445.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5947
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.02

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             706
_exptl_absorpt_coefficient_mu    5.566
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.3609
_exptl_absorpt_correction_T_max  0.3877
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13002
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         24.36
_reflns_number_total             4711
_reflns_number_gt                3821
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0474P)²+0.6603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4711
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001

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
Hg1 Hg 0.31715(2) 0.95412(2) 0.77908(2) 0.06883(11) Uani 1 1 d . . .
S2 S 0.40161(15) 0.77499(13) 0.82661(14) 0.0752(4) Uani 1 1 d . . .
S3 S 0.32427(19) 1.05722(18) 0.63065(18) 0.0980(6) Uani 1 1 d . . .
S1 S 0.11888(17) 1.00419(17) 0.84959(18) 0.0898(5) Uani 1 1 d . . .
N6 N 0.1261(11) 1.1967(10) 0.6688(8) 0.196(5) Uani 1 1 d . . .
C24 C 0.4789(6) 0.8443(5) 0.9627(7) 0.0758(17) Uani 1 1 d . . .
N2 N 0.8712(4) 0.6277(4) 0.8415(4) 0.0622(11) Uani 1 1 d . . .
C9 C 0.9518(5) 0.5603(5) 0.7784(5) 0.0610(13) Uani 1 1 d . . .
C4 C 0.8109(5) 0.5796(5) 0.9102(5) 0.0618(13) Uani 1 1 d . . .
C3 C 0.8343(5) 0.4622(5) 0.9190(5) 0.0606(13) Uani 1 1 d . . .
C22 C 0.7041(8) 0.8663(7) 0.7227(8) 0.106(2) Uani 1 1 d . . .
H22A H 0.7736 0.9056 0.7083 0.127 Uiso 1 1 calc R . .
H22B H 0.6838 0.9174 0.7969 0.127 Uiso 1 1 calc R . .
C1 C 0.6896(6) 0.4827(6) 1.0490(6) 0.0831(18) Uani 1 1 d . . .
H1 H 0.6488 0.4512 1.0951 0.100 Uiso 1 1 calc R . .
C25 C 0.1331(5) 0.9261(5) 0.9453(6) 0.0720(15) Uani 1 1 d . . .
C7 C 0.9205(5) 0.3941(5) 0.8558(5) 0.0631(13) Uani 1 1 d . . .
N5 N 0.1386(6) 0.8713(5) 1.0100(6) 0.1007(18) Uani 1 1 d . . .
C8 C 0.9758(5) 0.4451(5) 0.7848(5) 0.0646(14) Uani 1 1 d . . .
C11 C 1.1083(5) 0.5676(5) 0.6633(5) 0.0658(14) Uani 1 1 d . . .
H11 H 1.1416 0.5048 0.6898 0.079 Uiso 1 1 calc R . .
N1 N 0.9485(5) 0.2829(4) 0.8599(5) 0.0817(14) Uani 1 1 d . . .
H1A H 0.9997 0.2438 0.8192 0.098 Uiso 1 1 calc R . .
H1B H 0.9152 0.2503 0.9031 0.098 Uiso 1 1 calc R . .
C15 C 1.3013(5) 0.6702(6) 0.4267(5) 0.0713(15) Uani 1 1 d . . .
C17 C 1.1417(5) 0.7035(5) 0.5421(5) 0.0700(15) Uani 1 1 d . . .
H17 H 1.0769 0.7488 0.5653 0.084 Uiso 1 1 calc R . .
C5 C 0.7261(6) 0.6464(5) 0.9724(6) 0.0805(18) Uani 1 1 d . . .
H5 H 0.7100 0.7238 0.9674 0.097 Uiso 1 1 calc R . .
C10 C 1.0102(5) 0.6093(5) 0.7019(5) 0.0663(14) Uani 1 1 d . . .
H10 H 0.9756 0.6738 0.6792 0.080 Uiso 1 1 calc R . .
C12 C 1.1721(5) 0.6064(5) 0.5847(5) 0.0623(13) Uani 1 1 d . . .
C20 C 0.8437(6) 0.7507(5) 0.8332(6) 0.0717(16) Uani 1 1 d . . .
H20A H 0.9143 0.7877 0.8182 0.086 Uiso 1 1 calc R . .
H20B H 0.8266 0.8018 0.9089 0.086 Uiso 1 1 calc R . .
C21 C 0.7356(6) 0.7451(5) 0.7337(6) 0.0786(17) Uani 1 1 d . . .
H21A H 0.7533 0.6940 0.6582 0.094 Uiso 1 1 calc R . .
H21B H 0.6657 0.7068 0.7485 0.094 Uiso 1 1 calc R . .
N4 N 0.5321(7) 0.8880(5) 1.0574(6) 0.120(3) Uani 1 1 d . . .
C2 C 0.7715(5) 0.4168(5) 0.9897(5) 0.0719(15) Uani 1 1 d . . .
H2 H 0.7865 0.3395 0.9959 0.086 Uiso 1 1 calc R . .
C13 C 1.2691(6) 0.5432(6) 0.5461(6) 0.0783(17) Uani 1 1 d . . .
H13 H 1.2919 0.4771 0.5724 0.094 Uiso 1 1 calc R . .
C14 C 1.3333(6) 0.5735(6) 0.4706(6) 0.0812(17) Uani 1 1 d . . .
H14 H 1.3989 0.5290 0.4487 0.097 Uiso 1 1 calc R . .
N3 N 1.3609(5) 0.6984(6) 0.3473(5) 0.0933(17) Uani 1 1 d . . .
C19 C 1.3440(7) 0.8101(8) 0.3202(7) 0.106(2) Uani 1 1 d . . .
H19A H 1.2600 0.8137 0.2869 0.159 Uiso 1 1 calc R . .
H19B H 1.3928 0.8139 0.2633 0.159 Uiso 1 1 calc R . .
H19C H 1.3679 0.8778 0.3922 0.159 Uiso 1 1 calc R . .
C18 C 1.4577(7) 0.6264(8) 0.3040(7) 0.116(3) Uani 1 1 d . . .
H18A H 1.5288 0.6439 0.3665 0.174 Uiso 1 1 calc R . .
H18B H 1.4759 0.6463 0.2365 0.174 Uiso 1 1 calc R . .
H18C H 1.4329 0.5412 0.2801 0.174 Uiso 1 1 calc R . .
C6 C 0.6674(6) 0.6000(6) 1.0397(6) 0.0878(19) Uani 1 1 d . . .
H6 H 0.6117 0.6461 1.0803 0.105 Uiso 1 1 calc R . .
C16 C 1.2048(6) 0.7344(6) 0.4664(5) 0.0749(16) Uani 1 1 d . . .
H16 H 1.1819 0.8009 0.4408 0.090 Uiso 1 1 calc R . .
C23 C 0.5975(10) 0.8527(9) 0.6207(9) 0.150(4) Uani 1 1 d . . .
H23A H 0.6230 0.8179 0.5457 0.225 Uiso 1 1 calc R . .
H23B H 0.5674 0.9315 0.6247 0.225 Uiso 1 1 calc R . .
H23C H 0.5342 0.8002 0.6268 0.225 Uiso 1 1 calc R . .
C26 C 0.2095(9) 1.1432(7) 0.6563(7) 0.104(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
Hg1 S3 2.4364(18) . ?
Hg1 S2 2.4547(17) . ?
Hg1 S1 2.5297(19) . ?
Hg1 N4 2.563(6) 2_677 ?
S2 C24 1.648(8) . ?
S3 C26 1.643(9) . ?
S1 C25 1.650(7) . ?
N6 C26 1.130(10) . ?
C24 N4 1.136(8) . ?
N2 C9 1.374(7) . ?
N2 C4 1.388(6) . ?
N2 C20 1.482(7) . ?
C9 C8 1.378(7) . ?
C9 C10 1.459(7) . ?
C4 C5 1.401(8) . ?
C4 C3 1.412(7) . ?
C3 C2 1.408(7) . ?
C3 C7 1.426(7) . ?
C22 C21 1.481(9) . ?
C22 C23 1.513(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C1 C2 1.355(8) . ?
C1 C6 1.410(9) . ?
C1 H1 0.9300 . ?
C25 N5 1.135(8) . ?
C7 N1 1.334(6) . ?
C7 C8 1.399(7) . ?
C11 C10 1.307(7) . ?
C11 C12 1.453(7) . ?
C11 H11 0.9300 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C15 N3 1.373(7) . ?
C15 C16 1.387(8) . ?
C15 C14 1.394(9) . ?
C17 C16 1.374(8) . ?
C17 C12 1.386(8) . ?
C17 H17 0.9300 . ?
C5 C6 1.353(8) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.382(8) . ?
C20 C21 1.521(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N4 Hg1 2.563(6) 2_677 ?
C2 H2 0.9300 . ?
C13 C14 1.377(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
N3 C19 1.427(10) . ?
N3 C18 1.444(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C6 H6 0.9300 . ?
C16 H16 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Hg1 S2 137.86(6) . . ?
S3 Hg1 S1 106.24(6) . . ?
S2 Hg1 S1 111.83(6) . . ?
S3 Hg1 N4 93.39(16) . 2_677 ?
S2 Hg1 N4 95.80(14) . 2_677 ?
S1 Hg1 N4 101.92(19) . 2_677 ?
C24 S2 Hg1 98.84(19) . . ?
C26 S3 Hg1 97.7(3) . . ?
C25 S1 Hg1 97.8(2) . . ?
N4 C24 S2 177.4(6) . . ?
C9 N2 C4 120.5(4) . . ?
C9 N2 C20 120.3(4) . . ?
C4 N2 C20 119.1(4) . . ?
N2 C9 C8 120.2(5) . . ?
N2 C9 C10 120.0(5) . . ?
C8 C9 C10 119.7(5) . . ?
N2 C4 C5 120.9(5) . . ?
N2 C4 C3 120.5(5) . . ?
C5 C4 C3 118.6(5) . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 C7 122.5(5) . . ?
C4 C3 C7 118.7(5) . . ?
C21 C22 C23 110.4(7) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C2 C1 C6 118.9(5) . . ?
C2 C1 H1 120.5 . . ?
C6 C1 H1 120.5 . . ?
N5 C25 S1 177.6(6) . . ?
N1 C7 C8 118.9(5) . . ?
N1 C7 C3 122.6(5) . . ?
C8 C7 C3 118.5(5) . . ?
C9 C8 C7 121.5(5) . . ?
C10 C11 C12 128.7(5) . . ?
C10 C11 H11 115.7 . . ?
C12 C11 H11 115.7 . . ?
C7 N1 H1A 120.0 . . ?
C7 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
N3 C15 C16 122.2(6) . . ?
N3 C15 C14 121.6(6) . . ?
C16 C15 C14 116.1(5) . . ?
C16 C17 C12 121.6(6) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C11 C10 C9 123.8(5) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C13 C12 C17 116.0(5) . . ?
C13 C12 C11 119.6(5) . . ?
C17 C12 C11 124.5(5) . . ?
N2 C20 C21 111.8(5) . . ?
N2 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 113.6(6) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C24 N4 Hg1 154.5(6) . 2_677 ?
C1 C2 C3 121.7(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C14 C13 C12 123.0(6) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C15 120.8(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C15 N3 C19 121.3(6) . . ?
C15 N3 C18 120.8(6) . . ?
C19 N3 C18 117.1(6) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C6 C1 120.9(6) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C17 C16 C15 122.5(6) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
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 . . ?
N6 C26 S3 175.8(10) . . ?

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
S3 Hg1 S2 C24 119.6(3) . . . . ?
S1 Hg1 S2 C24 -87.3(2) . . . . ?
N4 Hg1 S2 C24 18.1(3) 2_677 . . . ?
S2 Hg1 S3 C26 165.6(3) . . . . ?
S1 Hg1 S3 C26 11.5(3) . . . . ?
N4 Hg1 S3 C26 -91.9(4) 2_677 . . . ?
S3 Hg1 S1 C25 179.5(2) . . . . ?
S2 Hg1 S1 C25 17.9(2) . . . . ?
N4 Hg1 S1 C25 -83.4(3) 2_677 . . . ?
Hg1 S2 C24 N4 158(16) . . . . ?
C4 N2 C9 C8 -1.5(8) . . . . ?
C20 N2 C9 C8 -179.0(5) . . . . ?
C4 N2 C9 C10 177.0(5) . . . . ?
C20 N2 C9 C10 -0.5(8) . . . . ?
C9 N2 C4 C5 -178.3(5) . . . . ?
C20 N2 C4 C5 -0.8(8) . . . . ?
C9 N2 C4 C3 1.9(8) . . . . ?
C20 N2 C4 C3 179.4(5) . . . . ?
N2 C4 C3 C2 179.9(5) . . . . ?
C5 C4 C3 C2 0.1(8) . . . . ?
N2 C4 C3 C7 -0.2(8) . . . . ?
C5 C4 C3 C7 180.0(5) . . . . ?
Hg1 S1 C25 N5 -143(14) . . . . ?
C2 C3 C7 N1 -0.5(9) . . . . ?
C4 C3 C7 N1 179.6(5) . . . . ?
C2 C3 C7 C8 178.1(5) . . . . ?
C4 C3 C7 C8 -1.8(8) . . . . ?
N2 C9 C8 C7 -0.7(8) . . . . ?
C10 C9 C8 C7 -179.1(5) . . . . ?
N1 C7 C8 C9 -179.1(5) . . . . ?
C3 C7 C8 C9 2.3(8) . . . . ?
N2 C4 C5 C6 -179.8(6) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C12 C11 C10 C9 178.1(5) . . . . ?
N2 C9 C10 C11 162.1(5) . . . . ?
C8 C9 C10 C11 -19.5(9) . . . . ?
C16 C17 C12 C13 -0.2(9) . . . . ?
C16 C17 C12 C11 -179.0(5) . . . . ?
C10 C11 C12 C13 -174.4(6) . . . . ?
C10 C11 C12 C17 4.4(10) . . . . ?
C9 N2 C20 C21 91.1(6) . . . . ?
C4 N2 C20 C21 -86.4(6) . . . . ?
C23 C22 C21 C20 179.0(7) . . . . ?
N2 C20 C21 C22 179.5(6) . . . . ?
S2 C24 N4 Hg1 153(15) . . . 2_677 ?
C6 C1 C2 C3 -0.2(10) . . . . ?
C4 C3 C2 C1 0.0(9) . . . . ?
C7 C3 C2 C1 -179.9(6) . . . . ?
C17 C12 C13 C14 0.4(9) . . . . ?
C11 C12 C13 C14 179.3(6) . . . . ?
C12 C13 C14 C15 -1.3(10) . . . . ?
N3 C15 C14 C13 -177.1(6) . . . . ?
C16 C15 C14 C13 1.9(9) . . . . ?
C16 C15 N3 C19 13.1(9) . . . . ?
C14 C15 N3 C19 -167.9(6) . . . . ?
C16 C15 N3 C18 -177.4(6) . . . . ?
C14 C15 N3 C18 1.6(10) . . . . ?
C4 C5 C6 C1 -0.1(11) . . . . ?
C2 C1 C6 C5 0.3(11) . . . . ?
C12 C17 C16 C15 0.9(9) . . . . ?
N3 C15 C16 C17 177.3(6) . . . . ?
C14 C15 C16 C17 -1.7(9) . . . . ?
Hg1 S3 C26 N6 -90(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.36
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.081
