# Electronic Supplementary Material (ESI) for Toxicology Research.
# 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 1815636'
_audit_update_record             
;
2018-05-15 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cl0 N8 O0 S2 Zn'
_chemical_formula_weight         632.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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   'P2(1)/c  '

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

_cell_length_a                   16.408(3)
_cell_length_b                   8.6188(15)
_cell_length_c                   21.365(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.571(3)
_cell_angle_gamma                90.00
_cell_volume                     2995.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1529
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      28.37

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_T_max  0.8036
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            14727
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5264
_reflns_number_gt                4243
_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)+(0.1000P)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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5264
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.000
_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 0.238390(15) 0.62189(3) 0.101579(13) 0.04745(14) Uani 1 1 d . . .
S1 S 0.24546(4) 0.35960(8) 0.14406(4) 0.0585(2) Uani 1 1 d . . .
S2 S 0.17369(5) 0.58369(10) -0.00669(3) 0.0650(2) Uani 1 1 d . . .
N1 N 0.38680(13) 0.2267(3) 0.18956(11) 0.0590(6) Uani 1 1 d . . .
N2 N 0.40480(11) 0.4567(2) 0.14340(9) 0.0485(5) Uani 1 1 d . . .
N3 N 0.36879(11) 0.5854(2) 0.11436(9) 0.0446(5) Uani 1 1 d . . .
N4 N 0.29334(12) 0.8406(2) 0.07258(10) 0.0495(5) Uani 1 1 d . . .
N5 N 0.02086(13) 0.6799(3) -0.04479(10) 0.0608(6) Uani 1 1 d . . .
N6 N 0.06069(12) 0.7274(3) 0.05741(9) 0.0514(5) Uani 1 1 d . . .
N7 N 0.12108(11) 0.7242(2) 0.10670(9) 0.0451(5) Uani 1 1 d . . .
N8 N 0.24190(11) 0.7100(2) 0.20081(9) 0.0457(5) Uani 1 1 d . . .
C1 C 0.3410(2) 0.0957(3) 0.20975(16) 0.0762(9) Uani 1 1 d . . .
H1A H 0.2831 0.1160 0.2004 0.114 Uiso 1 1 calc R . .
H1B H 0.3551 0.0806 0.2544 0.114 Uiso 1 1 calc R . .
H1C H 0.3544 0.0040 0.1878 0.114 Uiso 1 1 calc R . .
C2 C 0.47595(18) 0.2134(4) 0.19985(16) 0.0777(9) Uani 1 1 d . . .
H2B H 0.5000 0.3055 0.1849 0.117 Uiso 1 1 calc R . .
H2C H 0.4926 0.1250 0.1773 0.117 Uiso 1 1 calc R . .
H2D H 0.4941 0.2009 0.2441 0.117 Uiso 1 1 calc R . .
C3 C 0.35088(15) 0.3506(3) 0.15900(12) 0.0472(6) Uani 1 1 d . . .
C4 C 0.41648(14) 0.6937(3) 0.09893(11) 0.0444(5) Uani 1 1 d . . .
C5 C 0.50780(14) 0.6827(3) 0.10621(11) 0.0477(6) Uani 1 1 d . . .
C6 C 0.55621(17) 0.7936(4) 0.13893(15) 0.0679(8) Uani 1 1 d . . .
H6B H 0.5319 0.8735 0.1591 0.081 Uiso 1 1 calc R . .
C7 C 0.64056(19) 0.7875(5) 0.14209(18) 0.0885(11) Uani 1 1 d . . .
H7A H 0.6726 0.8634 0.1644 0.106 Uiso 1 1 calc R . .
C8 C 0.67750(18) 0.6718(5) 0.11305(18) 0.0861(11) Uani 1 1 d . . .
H8A H 0.7345 0.6686 0.1153 0.103 Uiso 1 1 calc R . .
C9 C 0.63057(18) 0.5609(4) 0.08078(15) 0.0714(9) Uani 1 1 d . . .
H9A H 0.6557 0.4822 0.0605 0.086 Uiso 1 1 calc R . .
C10 C 0.54566(15) 0.5636(3) 0.07776(12) 0.0553(6) Uani 1 1 d . . .
H10A H 0.5142 0.4852 0.0566 0.066 Uiso 1 1 calc R . .
C11 C 0.37485(14) 0.8351(3) 0.07178(11) 0.0478(6) Uani 1 1 d . . .
C12 C 0.41537(17) 0.9558(4) 0.04683(14) 0.0683(8) Uani 1 1 d . . .
H12A H 0.4718 0.9505 0.0461 0.082 Uiso 1 1 calc R . .
C13 C 0.3714(2) 1.0854(4) 0.02281(16) 0.0756(9) Uani 1 1 d . . .
H13A H 0.3981 1.1683 0.0065 0.091 Uiso 1 1 calc R . .
C14 C 0.28853(19) 1.0890(4) 0.02358(16) 0.0714(9) Uani 1 1 d . . .
H14A H 0.2576 1.1742 0.0079 0.086 Uiso 1 1 calc R . .
C15 C 0.25191(17) 0.9640(3) 0.04805(13) 0.0620(7) Uani 1 1 d . . .
H15A H 0.1951 0.9654 0.0475 0.074 Uiso 1 1 calc R . .
C16 C 0.0258(2) 0.6094(4) -0.10538(14) 0.0817(10) Uani 1 1 d . . .
H16A H 0.0786 0.5613 -0.1051 0.123 Uiso 1 1 calc R . .
H16B H 0.0186 0.6875 -0.1377 0.123 Uiso 1 1 calc R . .
H16C H -0.0166 0.5324 -0.1137 0.123 Uiso 1 1 calc R . .
C17 C -0.05564(17) 0.7589(4) -0.03636(14) 0.0784(9) Uani 1 1 d . . .
H17A H -0.0515 0.8006 0.0056 0.118 Uiso 1 1 calc R . .
H17B H -0.1004 0.6863 -0.0426 0.118 Uiso 1 1 calc R . .
H17C H -0.0654 0.8416 -0.0665 0.118 Uiso 1 1 calc R . .
C18 C 0.08121(15) 0.6680(3) 0.00403(11) 0.0512(6) Uani 1 1 d . . .
C19 C 0.10285(13) 0.7698(3) 0.16114(11) 0.0441(5) Uani 1 1 d . . .
C20 C 0.01836(14) 0.8147(3) 0.17275(12) 0.0491(6) Uani 1 1 d . . .
C21 C -0.02540(18) 0.9294(4) 0.13790(15) 0.0670(8) Uani 1 1 d . . .
H21A H -0.0026 0.9787 0.1056 0.080 Uiso 1 1 calc R . .
C22 C -0.1031(2) 0.9716(4) 0.15061(19) 0.0864(10) Uani 1 1 d . . .
H22A H -0.1323 1.0494 0.1273 0.104 Uiso 1 1 calc R . .
C23 C -0.1367(2) 0.8968(5) 0.1983(2) 0.0910(13) Uani 1 1 d . . .
H23A H -0.1884 0.9258 0.2076 0.109 Uiso 1 1 calc R . .
C24 C -0.09500(18) 0.7812(5) 0.23186(17) 0.0808(10) Uani 1 1 d . . .
H24A H -0.1185 0.7303 0.2635 0.097 Uiso 1 1 calc R . .
C25 C -0.01754(15) 0.7393(4) 0.21895(13) 0.0613(7) Uani 1 1 d . . .
H25A H 0.0106 0.6594 0.2417 0.074 Uiso 1 1 calc R . .
C26 C 0.17070(13) 0.7717(3) 0.21301(10) 0.0426(5) Uani 1 1 d . . .
C27 C 0.16342(15) 0.8325(3) 0.27199(12) 0.0537(6) Uani 1 1 d . . .
H27A H 0.1146 0.8795 0.2795 0.064 Uiso 1 1 calc R . .
C28 C 0.22859(16) 0.8230(4) 0.31942(12) 0.0612(7) Uani 1 1 d . . .
H28A H 0.2241 0.8622 0.3594 0.073 Uiso 1 1 calc R . .
C29 C 0.30007(17) 0.7552(4) 0.30697(13) 0.0633(7) Uani 1 1 d . . .
H29A H 0.3448 0.7457 0.3384 0.076 Uiso 1 1 calc R . .
C30 C 0.30417(15) 0.7017(3) 0.24713(12) 0.0547(6) Uani 1 1 d . . .
H30A H 0.3531 0.6573 0.2385 0.066 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N7 2.1332(19) . ?
Zn1 N3 2.1441(19) . ?
Zn1 N4 2.213(2) . ?
Zn1 N8 2.2455(19) . ?
Zn1 S1 2.4331(8) . ?
Zn1 S2 2.4371(8) . ?
S1 C3 1.719(3) . ?
S2 C18 1.725(3) . ?
N1 C3 1.347(3) . ?
N1 C1 1.453(4) . ?
N1 C2 1.455(4) . ?
N2 C3 1.344(3) . ?
N2 N3 1.367(3) . ?
N3 C4 1.289(3) . ?
N4 C15 1.332(3) . ?
N4 C11 1.341(3) . ?
N5 C18 1.344(3) . ?
N5 C16 1.442(4) . ?
N5 C17 1.460(4) . ?
N6 C18 1.333(3) . ?
N6 N7 1.348(3) . ?
N7 C19 1.299(3) . ?
N8 C30 1.327(3) . ?
N8 C26 1.340(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C4 C11 1.478(3) . ?
C4 C5 1.489(3) . ?
C5 C6 1.374(4) . ?
C5 C10 1.382(4) . ?
C6 C7 1.378(4) . ?
C6 H6B 0.9300 . ?
C7 C8 1.358(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.357(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.378(4) . ?
C12 C13 1.391(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.362(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.370(4) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C26 1.464(3) . ?
C19 C20 1.491(3) . ?
C20 C25 1.377(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.387(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.381(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.359(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.384(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(3) . ?
C27 C28 1.375(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.368(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.369(4) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?

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
N7 Zn1 N3 161.11(8) . . ?
N7 Zn1 N4 93.77(7) . . ?
N3 Zn1 N4 73.99(7) . . ?
N7 Zn1 N8 73.91(7) . . ?
N3 Zn1 N8 91.62(7) . . ?
N4 Zn1 N8 90.90(7) . . ?
N7 Zn1 S1 111.35(6) . . ?
N3 Zn1 S1 79.53(6) . . ?
N4 Zn1 S1 153.47(5) . . ?
N8 Zn1 S1 88.16(6) . . ?
N7 Zn1 S2 79.71(5) . . ?
N3 Zn1 S2 113.81(6) . . ?
N4 Zn1 S2 89.54(6) . . ?
N8 Zn1 S2 153.59(5) . . ?
S1 Zn1 S2 102.82(3) . . ?
C3 S1 Zn1 96.23(8) . . ?
C18 S2 Zn1 95.62(9) . . ?
C3 N1 C1 123.3(2) . . ?
C3 N1 C2 120.2(2) . . ?
C1 N1 C2 116.3(2) . . ?
C3 N2 N3 113.90(19) . . ?
C4 N3 N2 117.61(19) . . ?
C4 N3 Zn1 119.37(16) . . ?
N2 N3 Zn1 122.78(14) . . ?
C15 N4 C11 118.8(2) . . ?
C15 N4 Zn1 125.78(17) . . ?
C11 N4 Zn1 114.69(16) . . ?
C18 N5 C16 122.8(3) . . ?
C18 N5 C17 119.8(2) . . ?
C16 N5 C17 117.2(2) . . ?
C18 N6 N7 114.7(2) . . ?
C19 N7 N6 117.46(19) . . ?
C19 N7 Zn1 119.12(15) . . ?
N6 N7 Zn1 122.93(15) . . ?
C30 N8 C26 118.8(2) . . ?
C30 N8 Zn1 127.41(17) . . ?
C26 N8 Zn1 113.77(14) . . ?
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 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
N2 C3 N1 113.5(2) . . ?
N2 C3 S1 127.04(19) . . ?
N1 C3 S1 119.41(19) . . ?
N3 C4 C11 115.7(2) . . ?
N3 C4 C5 124.3(2) . . ?
C11 C4 C5 120.0(2) . . ?
C6 C5 C10 118.5(2) . . ?
C6 C5 C4 121.0(2) . . ?
C10 C5 C4 120.4(2) . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6B 119.7 . . ?
C7 C6 H6B 119.7 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C5 C10 C9 119.9(3) . . ?
C5 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
N4 C11 C12 120.8(2) . . ?
N4 C11 C4 115.7(2) . . ?
C12 C11 C4 123.5(2) . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
N4 C15 C14 123.4(3) . . ?
N4 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 N5 113.0(2) . . ?
N6 C18 S2 126.95(19) . . ?
N5 C18 S2 120.0(2) . . ?
N7 C19 C26 116.06(19) . . ?
N7 C19 C20 123.8(2) . . ?
C26 C19 C20 120.1(2) . . ?
C25 C20 C21 118.9(2) . . ?
C25 C20 C19 119.4(2) . . ?
C21 C20 C19 121.7(2) . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C20 C25 C24 120.7(3) . . ?
C20 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
N8 C26 C27 120.6(2) . . ?
N8 C26 C19 116.4(2) . . ?
C27 C26 C19 123.0(2) . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C29 C28 C27 119.0(2) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C28 C29 C30 118.3(2) . . ?
C28 C29 H29A 120.8 . . ?
C30 C29 H29A 120.8 . . ?
N8 C30 C29 123.4(2) . . ?
N8 C30 H30A 118.3 . . ?
C29 C30 H30A 118.3 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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 1815638'
_audit_update_record             
;
2018-05-15 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Ga N9 O3 S2'
_chemical_formula_weight         698.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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                   18.441
_cell_length_b                   8.936
_cell_length_c                   21.809
_cell_angle_alpha                90.00
_cell_angle_beta                 94.29
_cell_angle_gamma                90.00
_cell_volume                     3583.8
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    138
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      13.98

_exptl_crystal_description       flake
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_T_max  0.9213
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            17098
_diffrn_reflns_av_R_equivalents  0.1557
_diffrn_reflns_av_sigmaI/netI    0.2103
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6302
_reflns_number_gt                2623
_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)+(0.1453P)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     SHELXL
_refine_ls_extinction_coef       0.0092(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6302
_refine_ls_number_parameters     407
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.2260
_refine_ls_R_factor_gt           0.1430
_refine_ls_wR_factor_ref         0.3933
_refine_ls_wR_factor_gt          0.3635
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_restrained_S_all      1.267
_refine_ls_shift/su_max          0.000
_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
Ga1 Ga 0.48050(6) 0.02832(14) 0.28714(6) 0.0431(4) Uani 1 1 d . . .
S1 S 0.44125(15) 0.1597(4) 0.19636(14) 0.0598(10) Uani 1 1 d . . .
S2 S 0.45351(15) -0.2196(3) 0.25392(15) 0.0544(9) Uani 1 1 d . . .
N1 N 0.5372(6) 0.2728(14) 0.1247(5) 0.086(4) Uani 1 1 d . . .
N2 N 0.5893(4) 0.1427(10) 0.2041(4) 0.043(2) Uani 1 1 d . . .
N3 N 0.5812(4) 0.0622(9) 0.2552(4) 0.040(2) Uani 1 1 d . . .
N4 N 0.5504(4) -0.0540(10) 0.3605(4) 0.046(3) Uani 1 1 d . . .
N5 N 0.3277(4) -0.3528(10) 0.2790(4) 0.050(2) Uani 1 1 d U . .
N6 N 0.3406(4) -0.1184(9) 0.3170(4) 0.041(2) Uani 1 1 d . . .
N7 N 0.3860(4) 0.0052(8) 0.3249(4) 0.039(2) Uani 1 1 d . . .
N8 N 0.4771(4) 0.2282(10) 0.3400(4) 0.042(2) Uani 1 1 d . . .
N9 N 0.3641(7) -0.2808(18) 0.5298(6) 0.107(3) Uani 1 1 d U . .
O1 O 0.4230(6) -0.2209(14) 0.5145(5) 0.127(3) Uani 1 1 d U . .
O2 O 0.3311(6) -0.2331(14) 0.5696(5) 0.116(3) Uani 1 1 d U . .
O3 O 0.3452(7) -0.4050(18) 0.5034(6) 0.149(4) Uani 1 1 d U . .
C1 C 0.4766(7) 0.3604(17) 0.0904(6) 0.092(5) Uani 1 1 d . . .
H1A H 0.4313 0.3385 0.1075 0.138 Uiso 1 1 calc R . .
H1B H 0.4736 0.3326 0.0477 0.138 Uiso 1 1 calc R . .
H1C H 0.4866 0.4655 0.0941 0.138 Uiso 1 1 calc R . .
C2 C 0.6100(7) 0.2990(19) 0.1020(7) 0.107(6) Uani 1 1 d . . .
H2B H 0.6459 0.2438 0.1269 0.160 Uiso 1 1 calc R . .
H2C H 0.6212 0.4038 0.1044 0.160 Uiso 1 1 calc R . .
H2D H 0.6099 0.2662 0.0601 0.160 Uiso 1 1 calc R . .
C3 C 0.5292(5) 0.1897(13) 0.1793(5) 0.045(3) Uani 1 1 d . . .
C4 C 0.6364(5) 0.0153(11) 0.2900(4) 0.037(3) Uani 1 1 d . . .
C5 C 0.6183(5) -0.0615(12) 0.3480(5) 0.039(3) Uani 1 1 d . . .
C6 C 0.6650(6) -0.1405(15) 0.3853(5) 0.064(4) Uani 1 1 d . . .
H6B H 0.7127 -0.1488 0.3746 0.077 Uiso 1 1 calc R . .
C7 C 0.6478(6) -0.2067(15) 0.4357(6) 0.069(4) Uani 1 1 d . . .
H7A H 0.6813 -0.2634 0.4598 0.083 Uiso 1 1 calc R . .
C8 C 0.5768(8) -0.1875(14) 0.4512(6) 0.082(5) Uani 1 1 d . . .
H8A H 0.5630 -0.2249 0.4884 0.098 Uiso 1 1 calc R . .
C9 C 0.5256(6) -0.1131(13) 0.4118(5) 0.049(3) Uani 1 1 d . . .
H9A H 0.4772 -0.1048 0.4205 0.059 Uiso 1 1 calc R . .
C10 C 0.7131(5) 0.0324(13) 0.2731(6) 0.058(4) Uani 1 1 d . . .
C11 C 0.7323(5) -0.0092(12) 0.2145(5) 0.048(3) Uani 1 1 d . . .
H11A H 0.6977 -0.0522 0.1867 0.057 Uiso 1 1 calc R . .
C12 C 0.7998(6) 0.0125(14) 0.1984(6) 0.068(4) Uani 1 1 d . . .
H12A H 0.8120 -0.0132 0.1591 0.082 Uiso 1 1 calc R . .
C13 C 0.8538(6) 0.0759(14) 0.2418(7) 0.081(5) Uani 1 1 d . . .
H13A H 0.9014 0.0877 0.2314 0.098 Uiso 1 1 calc R . .
C14 C 0.8340(6) 0.1189(16) 0.2990(6) 0.070(4) Uani 1 1 d . . .
H14A H 0.8680 0.1632 0.3270 0.084 Uiso 1 1 calc R . .
C15 C 0.7655(6) 0.0966(15) 0.3141(6) 0.066(4) Uani 1 1 d . . .
H15A H 0.7528 0.1247 0.3529 0.079 Uiso 1 1 calc R . .
C16 C 0.3551(6) -0.4793(13) 0.2453(5) 0.060(3) Uani 1 1 d U . .
H16A H 0.4013 -0.4537 0.2305 0.090 Uiso 1 1 calc R . .
H16B H 0.3212 -0.5030 0.2111 0.090 Uiso 1 1 calc R . .
H16C H 0.3608 -0.5644 0.2721 0.090 Uiso 1 1 calc R . .
C17 C 0.2618(5) -0.3657(13) 0.3040(6) 0.062(4) Uani 1 1 d . . .
H17A H 0.2511 -0.2742 0.3246 0.092 Uiso 1 1 calc R . .
H17B H 0.2639 -0.4466 0.3331 0.092 Uiso 1 1 calc R . .
H17C H 0.2245 -0.3852 0.2720 0.092 Uiso 1 1 calc R . .
C18 C 0.3740(6) -0.2264(12) 0.2855(5) 0.049(3) Uani 1 1 d . . .
C19 C 0.3647(5) 0.1158(12) 0.3587(5) 0.041(3) Uani 1 1 d . . .
C20 C 0.4145(5) 0.2436(11) 0.3673(5) 0.039(3) Uani 1 1 d . . .
C21 C 0.3996(5) 0.3713(13) 0.4004(5) 0.050(3) Uani 1 1 d . . .
H21A H 0.3562 0.3810 0.4192 0.060 Uiso 1 1 calc R . .
C22 C 0.4534(6) 0.4881(12) 0.4046(5) 0.055(3) Uani 1 1 d . . .
H22A H 0.4462 0.5763 0.4260 0.066 Uiso 1 1 calc R . .
C23 C 0.5151(6) 0.4638(14) 0.3761(5) 0.056(3) Uani 1 1 d . . .
H23A H 0.5516 0.5357 0.3781 0.067 Uiso 1 1 calc R . .
C24 C 0.5237(5) 0.3357(14) 0.3447(5) 0.052(3) Uani 1 1 d . . .
H24A H 0.5664 0.3241 0.3250 0.062 Uiso 1 1 calc R . .
C25 C 0.2908(6) 0.1189(13) 0.3868(5) 0.053(3) Uani 1 1 d . . .
C26 C 0.2763(7) 0.0082(16) 0.4313(6) 0.071(3) Uani 1 1 d U . .
H26A H 0.3105 -0.0636 0.4443 0.085 Uiso 1 1 calc R . .
C27 C 0.2044(7) 0.0144(17) 0.4553(6) 0.082(3) Uani 1 1 d U . .
H27A H 0.1894 -0.0592 0.4817 0.099 Uiso 1 1 calc R . .
C28 C 0.1587(7) 0.1350(17) 0.4372(7) 0.081(3) Uani 1 1 d U . .
H28A H 0.1148 0.1455 0.4552 0.097 Uiso 1 1 calc R . .
C29 C 0.1762(7) 0.2368(17) 0.3943(6) 0.078(3) Uani 1 1 d U . .
H29A H 0.1425 0.3100 0.3818 0.094 Uiso 1 1 calc R . .
C30 C 0.2396(6) 0.2348(14) 0.3699(6) 0.059(4) Uani 1 1 d . . .
H30A H 0.2509 0.3082 0.3420 0.071 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
Ga1 N7 1.994(8) . ?
Ga1 N3 2.053(8) . ?
Ga1 N4 2.111(8) . ?
Ga1 N8 2.130(8) . ?
Ga1 S1 2.368(3) . ?
Ga1 S2 2.372(3) . ?
S1 C3 1.712(11) . ?
S2 C18 1.667(11) . ?
N1 C3 1.420(15) . ?
N1 C2 1.483(16) . ?
N1 C1 1.516(15) . ?
N2 C3 1.269(12) . ?
N2 N3 1.344(11) . ?
N3 C4 1.294(11) . ?
N4 C5 1.303(12) . ?
N4 C9 1.348(13) . ?
N5 C17 1.373(13) . ?
N5 C18 1.417(13) . ?
N5 C16 1.460(14) . ?
N6 C18 1.359(13) . ?
N6 N7 1.388(11) . ?
N7 C19 1.310(13) . ?
N8 C24 1.289(13) . ?
N8 C20 1.345(11) . ?
N9 O2 1.176(15) . ?
N9 O1 1.277(16) . ?
N9 O3 1.286(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C4 C10 1.496(14) . ?
C4 C5 1.499(14) . ?
C5 C6 1.339(14) . ?
C6 C7 1.310(16) . ?
C6 H6B 0.9300 . ?
C7 C8 1.387(17) . ?
C7 H7A 0.9300 . ?
C8 C9 1.395(16) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.402(16) . ?
C10 C15 1.389(16) . ?
C11 C12 1.333(15) . ?
C11 H11A 0.9300 . ?
C12 C13 1.437(17) . ?
C12 H12A 0.9300 . ?
C13 C14 1.381(18) . ?
C13 H13A 0.9300 . ?
C14 C15 1.345(15) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.467(14) . ?
C19 C25 1.537(14) . ?
C20 C21 1.388(14) . ?
C21 C22 1.438(15) . ?
C21 H21A 0.9300 . ?
C22 C23 1.354(15) . ?
C22 H22A 0.9300 . ?
C23 C24 1.350(16) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.425(17) . ?
C25 C30 1.430(15) . ?
C26 C27 1.462(17) . ?
C26 H26A 0.9300 . ?
C27 C28 1.407(19) . ?
C27 H27A 0.9300 . ?
C28 C29 1.360(18) . ?
C28 H28A 0.9300 . ?
C29 C30 1.321(16) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?

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
N7 Ga1 N3 174.9(3) . . ?
N7 Ga1 N4 98.9(3) . . ?
N3 Ga1 N4 78.0(3) . . ?
N7 Ga1 N8 78.5(3) . . ?
N3 Ga1 N8 97.1(3) . . ?
N4 Ga1 N8 85.6(3) . . ?
N7 Ga1 S1 100.1(2) . . ?
N3 Ga1 S1 82.6(2) . . ?
N4 Ga1 S1 159.7(3) . . ?
N8 Ga1 S1 91.0(2) . . ?
N7 Ga1 S2 81.9(2) . . ?
N3 Ga1 S2 102.0(2) . . ?
N4 Ga1 S2 90.5(3) . . ?
N8 Ga1 S2 159.2(2) . . ?
S1 Ga1 S2 99.41(12) . . ?
C3 S1 Ga1 91.4(4) . . ?
C18 S2 Ga1 94.5(4) . . ?
C3 N1 C2 121.1(10) . . ?
C3 N1 C1 124.4(10) . . ?
C2 N1 C1 113.9(11) . . ?
C3 N2 N3 112.5(8) . . ?
C4 N3 N2 121.8(8) . . ?
C4 N3 Ga1 116.5(7) . . ?
N2 N3 Ga1 121.3(6) . . ?
C5 N4 C9 123.0(9) . . ?
C5 N4 Ga1 113.7(7) . . ?
C9 N4 Ga1 122.7(7) . . ?
C17 N5 C18 124.9(9) . . ?
C17 N5 C16 119.0(9) . . ?
C18 N5 C16 116.0(9) . . ?
C18 N6 N7 109.7(8) . . ?
C19 N7 N6 117.9(8) . . ?
C19 N7 Ga1 117.5(7) . . ?
N6 N7 Ga1 124.6(6) . . ?
C24 N8 C20 118.7(9) . . ?
C24 N8 Ga1 128.4(7) . . ?
C20 N8 Ga1 112.7(6) . . ?
O2 N9 O1 122.6(16) . . ?
O2 N9 O3 120.3(15) . . ?
O1 N9 O3 116.8(14) . . ?
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 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
N2 C3 N1 112.9(10) . . ?
N2 C3 S1 131.9(9) . . ?
N1 C3 S1 115.1(8) . . ?
N3 C4 C10 122.7(9) . . ?
N3 C4 C5 115.3(8) . . ?
C10 C4 C5 122.0(8) . . ?
N4 C5 C6 119.0(10) . . ?
N4 C5 C4 115.5(8) . . ?
C6 C5 C4 125.4(9) . . ?
C7 C6 C5 124.3(11) . . ?
C7 C6 H6B 117.9 . . ?
C5 C6 H6B 117.9 . . ?
C6 C7 C8 116.1(12) . . ?
C6 C7 H7A 121.9 . . ?
C8 C7 H7A 121.9 . . ?
C7 C8 C9 121.1(12) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
N4 C9 C8 116.2(10) . . ?
N4 C9 H9A 121.9 . . ?
C8 C9 H9A 121.9 . . ?
C11 C10 C15 119.1(10) . . ?
C11 C10 C4 120.4(9) . . ?
C15 C10 C4 120.5(11) . . ?
C12 C11 C10 120.4(10) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 119.9(12) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 119.3(11) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C15 C14 C13 119.8(12) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C10 121.6(12) . . ?
C14 C15 H15A 119.2 . . ?
C10 C15 H15A 119.2 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 N5 108.9(9) . . ?
N6 C18 S2 129.0(8) . . ?
N5 C18 S2 122.0(8) . . ?
N7 C19 C20 116.7(9) . . ?
N7 C19 C25 123.3(9) . . ?
C20 C19 C25 119.9(9) . . ?
N8 C20 C21 121.5(9) . . ?
N8 C20 C19 114.4(9) . . ?
C21 C20 C19 124.1(9) . . ?
C20 C21 C22 117.9(10) . . ?
C20 C21 H21A 121.1 . . ?
C22 C21 H21A 121.1 . . ?
C23 C22 C21 117.0(11) . . ?
C23 C22 H22A 121.5 . . ?
C21 C22 H22A 121.5 . . ?
C22 C23 C24 120.3(10) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
N8 C24 C23 124.6(10) . . ?
N8 C24 H24A 117.7 . . ?
C23 C24 H24A 117.7 . . ?
C26 C25 C30 121.6(11) . . ?
C26 C25 C19 118.4(10) . . ?
C30 C25 C19 119.9(10) . . ?
C25 C26 C27 116.0(12) . . ?
C25 C26 H26A 122.0 . . ?
C27 C26 H26A 122.0 . . ?
C28 C27 C26 118.0(13) . . ?
C28 C27 H27A 121.0 . . ?
C26 C27 H27A 121.0 . . ?
C29 C28 C27 122.4(13) . . ?
C29 C28 H28A 118.8 . . ?
C27 C28 H28A 118.8 . . ?
C30 C29 C28 122.1(14) . . ?
C30 C29 H29A 118.9 . . ?
C28 C29 H29A 118.9 . . ?
C29 C30 C25 119.5(12) . . ?
C29 C30 H30A 120.2 . . ?
C25 C30 H30A 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.646
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.216
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1815637'
_audit_update_record             
;
2018-05-15 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cd Cl0 N8 O0 S2'
_chemical_formula_weight         679.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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                   16.9715(10)
_cell_length_b                   23.6235(15)
_cell_length_c                   15.9881(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8670(10)
_cell_angle_gamma                90.00
_cell_volume                     6249.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    396
_cell_measurement_theta_min      0.62
_cell_measurement_theta_max      26

_exptl_crystal_description       stick
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_T_max  0.8062
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16070
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5506
_reflns_number_gt                4679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0386P)²+2.3820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5506
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Cd1 Cd 0.210419(10) 0.082048(7) 0.480740(11) 0.04213(8) Uani 1 1 d . . .
S1 S 0.14399(5) 0.13574(3) 0.58601(5) 0.05744(19) Uani 1 1 d . . .
S2 S 0.35561(4) 0.05935(3) 0.55943(5) 0.05543(18) Uani 1 1 d . . .
N1 N 0.11116(13) 0.24596(9) 0.57796(14) 0.0554(6) Uani 1 1 d . . .
N2 N 0.14271(12) 0.21367(8) 0.45686(13) 0.0434(5) Uani 1 1 d . . .
N3 N 0.17566(11) 0.17199(8) 0.41670(12) 0.0391(4) Uani 1 1 d . . .
N4 N 0.23678(12) 0.08697(8) 0.33829(13) 0.0444(5) Uani 1 1 d . . .
N5 N 0.42725(13) -0.04061(10) 0.56451(16) 0.0587(6) Uani 1 1 d . . .
N6 N 0.29563(11) -0.04549(8) 0.49798(13) 0.0416(5) Uani 1 1 d . . .
N7 N 0.22367(11) -0.01803(8) 0.47022(12) 0.0404(5) Uani 1 1 d . . .
N8 N 0.08505(12) 0.03787(8) 0.41407(14) 0.0493(5) Uani 1 1 d . . .
C1 C 0.10849(18) 0.30226(11) 0.5422(2) 0.0680(9) Uani 1 1 d . . .
H1A H 0.1237 0.3008 0.4879 0.102 Uiso 1 1 calc R . .
H1B H 0.1453 0.3263 0.5807 0.102 Uiso 1 1 calc R . .
H1C H 0.0547 0.3171 0.5343 0.102 Uiso 1 1 calc R . .
C2 C 0.0885(2) 0.24015(14) 0.6601(2) 0.0802(10) Uani 1 1 d . . .
H2B H 0.0917 0.2011 0.6769 0.120 Uiso 1 1 calc R . .
H2C H 0.0342 0.2535 0.6549 0.120 Uiso 1 1 calc R . .
H2D H 0.1246 0.2621 0.7026 0.120 Uiso 1 1 calc R . .
C3 C 0.13293(14) 0.20086(10) 0.53534(16) 0.0447(6) Uani 1 1 d . . .
C4 C 0.17858(13) 0.18069(9) 0.33707(15) 0.0372(5) Uani 1 1 d . . .
C5 C 0.14427(13) 0.23098(10) 0.28657(15) 0.0402(5) Uani 1 1 d . . .
C6 C 0.08472(16) 0.22401(12) 0.21191(17) 0.0543(7) Uani 1 1 d . . .
H6B H 0.0679 0.1877 0.1935 0.065 Uiso 1 1 calc R . .
C7 C 0.05047(19) 0.27010(16) 0.1650(2) 0.0718(9) Uani 1 1 d . . .
H7A H 0.0099 0.2648 0.1159 0.086 Uiso 1 1 calc R . .
C8 C 0.0754(2) 0.32335(16) 0.1900(2) 0.0772(10) Uani 1 1 d . . .
H8A H 0.0523 0.3543 0.1578 0.093 Uiso 1 1 calc R . .
C9 C 0.1351(2) 0.33149(12) 0.2634(2) 0.0686(9) Uani 1 1 d . . .
H9A H 0.1525 0.3679 0.2802 0.082 Uiso 1 1 calc R . .
C10 C 0.16887(16) 0.28563(11) 0.31148(17) 0.0514(6) Uani 1 1 d . . .
H10A H 0.2086 0.2914 0.3612 0.062 Uiso 1 1 calc R . .
C11 C 0.21816(13) 0.13617(9) 0.29542(15) 0.0379(5) Uani 1 1 d . . .
C12 C 0.23693(15) 0.14439(11) 0.21611(16) 0.0491(6) Uani 1 1 d . . .
H12A H 0.2251 0.1787 0.1875 0.059 Uiso 1 1 calc R . .
C13 C 0.27321(17) 0.10150(12) 0.17985(18) 0.0576(7) Uani 1 1 d . . .
H13A H 0.2854 0.1064 0.1264 0.069 Uiso 1 1 calc R . .
C14 C 0.29111(17) 0.05144(13) 0.22370(19) 0.0602(7) Uani 1 1 d . . .
H14A H 0.3153 0.0217 0.2006 0.072 Uiso 1 1 calc R . .
C15 C 0.27241(16) 0.04652(11) 0.30230(17) 0.0536(7) Uani 1 1 d . . .
H15A H 0.2854 0.0128 0.3323 0.064 Uiso 1 1 calc R . .
C16 C 0.4351(2) -0.09996(15) 0.5435(3) 0.0857(11) Uani 1 1 d . . .
H16A H 0.3847 -0.1133 0.5093 0.129 Uiso 1 1 calc R . .
H16B H 0.4491 -0.1217 0.5954 0.129 Uiso 1 1 calc R . .
H16C H 0.4767 -0.1040 0.5119 0.129 Uiso 1 1 calc R . .
C17 C 0.49956(17) -0.01488(16) 0.6164(2) 0.0799(10) Uani 1 1 d . . .
H17A H 0.4889 0.0241 0.6268 0.120 Uiso 1 1 calc R . .
H17B H 0.5427 -0.0171 0.5865 0.120 Uiso 1 1 calc R . .
H17C H 0.5149 -0.0346 0.6701 0.120 Uiso 1 1 calc R . .
C18 C 0.35643(14) -0.01277(10) 0.53764(15) 0.0419(6) Uani 1 1 d . . .
C19 C 0.16121(14) -0.04903(10) 0.43774(16) 0.0418(6) Uani 1 1 d . . .
C20 C 0.16434(15) -0.11196(10) 0.43084(16) 0.0444(6) Uani 1 1 d . . .
C21 C 0.20962(18) -0.13771(12) 0.3793(2) 0.0633(8) Uani 1 1 d . . .
H21A H 0.2383 -0.1154 0.3484 0.076 Uiso 1 1 calc R . .
C22 C 0.2128(2) -0.19557(13) 0.3734(2) 0.0792(10) Uani 1 1 d . . .
H22A H 0.2435 -0.2122 0.3385 0.095 Uiso 1 1 calc R . .
C23 C 0.1716(2) -0.22865(13) 0.4180(2) 0.0769(9) Uani 1 1 d . . .
H23A H 0.1740 -0.2678 0.4136 0.092 Uiso 1 1 calc R . .
C24 C 0.1265(2) -0.20469(12) 0.4696(2) 0.0733(9) Uani 1 1 d . . .
H24A H 0.0985 -0.2276 0.5002 0.088 Uiso 1 1 calc R . .
C25 C 0.12252(18) -0.14629(11) 0.47633(19) 0.0601(7) Uani 1 1 d . . .
H25A H 0.0917 -0.1301 0.5114 0.072 Uiso 1 1 calc R . .
C26 C 0.08357(14) -0.01899(10) 0.40540(16) 0.0429(6) Uani 1 1 d . . .
C27 C 0.01293(16) -0.04631(12) 0.3669(2) 0.0607(8) Uani 1 1 d . . .
H27A H 0.0124 -0.0855 0.3607 0.073 Uiso 1 1 calc R . .
C28 C -0.05670(17) -0.01558(14) 0.3378(2) 0.0702(9) Uani 1 1 d . . .
H28A H -0.1046 -0.0339 0.3125 0.084 Uiso 1 1 calc R . .
C29 C -0.05487(17) 0.04190(14) 0.3464(2) 0.0690(9) Uani 1 1 d . . .
H29A H -0.1009 0.0637 0.3267 0.083 Uiso 1 1 calc R . .
C30 C 0.01722(16) 0.06649(13) 0.3851(2) 0.0609(8) Uani 1 1 d . . .
H30A H 0.0187 0.1056 0.3914 0.073 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
Cd1 N3 2.3751(19) . ?
Cd1 N7 2.384(2) . ?
Cd1 N8 2.396(2) . ?
Cd1 N4 2.420(2) . ?
Cd1 S1 2.5609(7) . ?
Cd1 S2 2.5616(7) . ?
S1 C3 1.729(3) . ?
S2 C18 1.740(3) . ?
N1 C3 1.360(3) . ?
N1 C1 1.444(4) . ?
N1 C2 1.454(4) . ?
N2 C3 1.336(3) . ?
N2 N3 1.362(2) . ?
N3 C4 1.301(3) . ?
N4 C15 1.329(3) . ?
N4 C11 1.350(3) . ?
N5 C18 1.353(3) . ?
N5 C17 1.453(4) . ?
N5 C16 1.455(4) . ?
N6 C18 1.331(3) . ?
N6 N7 1.367(2) . ?
N7 C19 1.298(3) . ?
N8 C30 1.326(3) . ?
N8 C26 1.350(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C4 C5 1.481(3) . ?
C4 C11 1.483(3) . ?
C5 C10 1.388(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.375(4) . ?
C6 H6B 0.9300 . ?
C7 C8 1.359(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.382(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.377(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.388(3) . ?
C12 C13 1.379(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.374(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.368(4) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C26 1.484(3) . ?
C19 C20 1.493(3) . ?
C20 C25 1.386(3) . ?
C20 C21 1.386(4) . ?
C21 C22 1.372(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.353(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.366(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.387(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.380(4) . ?
C27 C28 1.377(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.364(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.371(4) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?

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
N3 Cd1 N7 151.03(6) . . ?
N3 Cd1 N8 95.00(7) . . ?
N7 Cd1 N8 67.99(6) . . ?
N3 Cd1 N4 68.38(6) . . ?
N7 Cd1 N4 86.63(6) . . ?
N8 Cd1 N4 86.23(7) . . ?
N3 Cd1 S1 74.74(5) . . ?
N7 Cd1 S1 126.85(5) . . ?
N8 Cd1 S1 91.77(5) . . ?
N4 Cd1 S1 142.71(5) . . ?
N3 Cd1 S2 121.22(5) . . ?
N7 Cd1 S2 74.43(5) . . ?
N8 Cd1 S2 142.10(5) . . ?
N4 Cd1 S2 96.49(5) . . ?
S1 Cd1 S2 107.28(3) . . ?
C3 S1 Cd1 98.65(9) . . ?
C18 S2 Cd1 98.99(8) . . ?
C3 N1 C1 120.8(2) . . ?
C3 N1 C2 122.3(2) . . ?
C1 N1 C2 116.9(2) . . ?
C3 N2 N3 115.39(19) . . ?
C4 N3 N2 117.13(19) . . ?
C4 N3 Cd1 120.20(15) . . ?
N2 N3 Cd1 122.16(14) . . ?
C15 N4 C11 118.5(2) . . ?
C15 N4 Cd1 124.79(17) . . ?
C11 N4 Cd1 116.59(14) . . ?
C18 N5 C17 123.7(2) . . ?
C18 N5 C16 121.0(2) . . ?
C17 N5 C16 115.2(2) . . ?
C18 N6 N7 114.90(19) . . ?
C19 N7 N6 117.0(2) . . ?
C19 N7 Cd1 120.41(15) . . ?
N6 N7 Cd1 122.63(14) . . ?
C30 N8 C26 118.5(2) . . ?
C30 N8 Cd1 123.29(18) . . ?
C26 N8 Cd1 118.25(15) . . ?
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 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
N2 C3 N1 113.4(2) . . ?
N2 C3 S1 128.18(18) . . ?
N1 C3 S1 118.4(2) . . ?
N3 C4 C5 124.3(2) . . ?
N3 C4 C11 116.5(2) . . ?
C5 C4 C11 119.1(2) . . ?
C10 C5 C6 118.1(2) . . ?
C10 C5 C4 122.2(2) . . ?
C6 C5 C4 119.7(2) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6B 119.6 . . ?
C5 C6 H6B 119.6 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C5 120.7(3) . . ?
C9 C10 H10A 119.7 . . ?
C5 C10 H10A 119.7 . . ?
N4 C11 C12 120.6(2) . . ?
N4 C11 C4 117.4(2) . . ?
C12 C11 C4 122.0(2) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C15 C14 C13 118.2(2) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
N4 C15 C14 123.9(3) . . ?
N4 C15 H15A 118.0 . . ?
C14 C15 H15A 118.0 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 N5 114.1(2) . . ?
N6 C18 S2 128.60(18) . . ?
N5 C18 S2 117.3(2) . . ?
N7 C19 C26 116.9(2) . . ?
N7 C19 C20 123.5(2) . . ?
C26 C19 C20 119.6(2) . . ?
C25 C20 C21 118.1(2) . . ?
C25 C20 C19 120.9(2) . . ?
C21 C20 C19 121.0(2) . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C20 C25 C24 120.1(3) . . ?
C20 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
N8 C26 C27 120.4(2) . . ?
N8 C26 C19 116.4(2) . . ?
C27 C26 C19 123.2(2) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C30 117.7(3) . . ?
C28 C29 H29A 121.1 . . ?
C30 C29 H29A 121.1 . . ?
N8 C30 C29 124.0(3) . . ?
N8 C30 H30A 118.0 . . ?
C29 C30 H30A 118.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1815639'
_audit_update_record             
;
2018-05-15 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H28 N4 O2 S Sn'
_chemical_formula_weight         615.30

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'
Sn Sn -0.6537 1.4246 '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)/c  '

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

_cell_length_a                   17.15(2)
_cell_length_b                   10.549(13)
_cell_length_c                   16.45(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.78(3)
_cell_angle_gamma                90.00
_cell_volume                     2914(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_T_max  0.8512
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            14374
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5128
_reflns_number_gt                4093
_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)+(0.0000P)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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5128
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
Sn1 Sn 0.191508(10) 0.529493(18) 0.142410(11) 0.03910(9) Uani 1 1 d . . .
S1 S 0.27631(5) 0.59176(7) 0.28744(5) 0.0517(2) Uani 1 1 d . . .
N1 N 0.36154(15) 0.4306(2) 0.39820(14) 0.0519(6) Uani 1 1 d . . .
N2 N 0.31304(14) 0.3355(2) 0.27270(14) 0.0451(6) Uani 1 1 d . . .
N3 N 0.26480(13) 0.3435(2) 0.19502(14) 0.0419(6) Uani 1 1 d . . .
N4 N 0.16086(13) 0.3509(2) 0.04512(14) 0.0440(6) Uani 1 1 d . . .
C1 C 0.3994(2) 0.3078(3) 0.4267(2) 0.0746(11) Uani 1 1 d . . .
H1A H 0.3825 0.2444 0.3849 0.112 Uiso 1 1 calc R . .
H1B H 0.3840 0.2828 0.4772 0.112 Uiso 1 1 calc R . .
H1C H 0.4563 0.3165 0.4363 0.112 Uiso 1 1 calc R . .
C2 C 0.3799(2) 0.5399(3) 0.4542(2) 0.0641(10) Uani 1 1 d . . .
H2B H 0.3518 0.6131 0.4287 0.096 Uiso 1 1 calc R . .
H2C H 0.4362 0.5561 0.4649 0.096 Uiso 1 1 calc R . .
H2D H 0.3638 0.5220 0.5056 0.096 Uiso 1 1 calc R . .
C3 C 0.31779(16) 0.4422(3) 0.31840(18) 0.0433(7) Uani 1 1 d . . .
C4 C 0.26694(15) 0.2467(3) 0.14429(17) 0.0407(7) Uani 1 1 d . . .
C5 C 0.21214(15) 0.2508(3) 0.06140(16) 0.0392(6) Uani 1 1 d . . .
C6 C 0.21283(18) 0.1567(3) 0.00096(19) 0.0539(8) Uani 1 1 d . . .
H6A H 0.2475 0.0883 0.0123 0.065 Uiso 1 1 calc R . .
C7 C 0.16116(19) 0.1665(3) -0.07617(19) 0.0605(9) Uani 1 1 d . . .
H7A H 0.1620 0.1058 -0.1170 0.073 Uiso 1 1 calc R . .
C8 C 0.10820(19) 0.2683(3) -0.09157(19) 0.0598(9) Uani 1 1 d . . .
H8A H 0.0725 0.2758 -0.1421 0.072 Uiso 1 1 calc R . .
C9 C 0.11012(18) 0.3582(3) -0.02957(18) 0.0534(8) Uani 1 1 d . . .
H9A H 0.0751 0.4263 -0.0397 0.064 Uiso 1 1 calc R . .
C10 C 0.32602(17) 0.1388(3) 0.16608(17) 0.0428(7) Uani 1 1 d . . .
C11 C 0.3019(2) 0.0143(3) 0.1777(2) 0.0624(9) Uani 1 1 d . . .
H11A H 0.2482 -0.0044 0.1732 0.075 Uiso 1 1 calc R . .
C12 C 0.3598(3) -0.0827(4) 0.1962(2) 0.0833(12) Uani 1 1 d . . .
H12A H 0.3439 -0.1654 0.2039 0.100 Uiso 1 1 calc R . .
C13 C 0.4392(3) -0.0557(5) 0.2030(3) 0.0944(16) Uani 1 1 d . . .
H13A H 0.4768 -0.1202 0.2151 0.113 Uiso 1 1 calc R . .
C14 C 0.4635(2) 0.0667(5) 0.1919(2) 0.0772(12) Uani 1 1 d . . .
H14A H 0.5174 0.0842 0.1966 0.093 Uiso 1 1 calc R . .
C15 C 0.40791(18) 0.1645(3) 0.17358(19) 0.0558(8) Uani 1 1 d . . .
H15A H 0.4248 0.2467 0.1663 0.067 Uiso 1 1 calc R . .
C16 C 0.08366(17) 0.4868(3) 0.18833(19) 0.0423(7) Uani 1 1 d . . .
C17 C 0.02713(18) 0.3969(3) 0.1520(2) 0.0561(8) Uani 1 1 d . . .
H17A H 0.0374 0.3474 0.1085 0.067 Uiso 1 1 calc R . .
C18 C -0.0445(2) 0.3792(3) 0.1791(2) 0.0676(10) Uani 1 1 d . . .
H18A H -0.0815 0.3201 0.1530 0.081 Uiso 1 1 calc R . .
C19 C -0.0598(2) 0.4509(4) 0.2453(2) 0.0690(10) Uani 1 1 d . . .
H19A H -0.1063 0.4380 0.2650 0.083 Uiso 1 1 calc R . .
C20 C -0.0054(3) 0.5412(4) 0.2813(3) 0.0754(11) Uani 1 1 d . . .
H20A H -0.0163 0.5905 0.3246 0.091 Uiso 1 1 calc R . .
C21 C 0.0658(2) 0.5600(3) 0.2540(2) 0.0601(9) Uani 1 1 d . . .
H21A H 0.1016 0.6213 0.2793 0.072 Uiso 1 1 calc R . .
C22 C 0.28268(18) 0.5654(3) 0.0706(2) 0.0488(7) Uani 1 1 d . . .
C23 C 0.2641(2) 0.5867(4) -0.0154(2) 0.0692(10) Uani 1 1 d . . .
H23A H 0.2110 0.5894 -0.0428 0.083 Uiso 1 1 calc R . .
C24 C 0.3244(3) 0.6042(4) -0.0608(3) 0.0893(13) Uani 1 1 d . . .
H24A H 0.3111 0.6160 -0.1180 0.107 Uiso 1 1 calc R . .
C25 C 0.4044(3) 0.6039(4) -0.0200(4) 0.0961(15) Uani 1 1 d . . .
H25A H 0.4443 0.6182 -0.0496 0.115 Uiso 1 1 calc R . .
C26 C 0.4239(2) 0.5823(4) 0.0646(3) 0.0887(13) Uani 1 1 d . . .
H26A H 0.4770 0.5807 0.0919 0.106 Uiso 1 1 calc R . .
C27 C 0.36405(19) 0.5631(3) 0.1086(2) 0.0630(9) Uani 1 1 d . . .
H27A H 0.3782 0.5481 0.1655 0.076 Uiso 1 1 calc R . .
C28 C 0.0804(2) 0.8683(3) 0.0338(2) 0.0717(10) Uani 1 1 d . . .
H28A H 0.0462 0.8504 -0.0188 0.108 Uiso 1 1 calc R . .
H28B H 0.1220 0.9250 0.0257 0.108 Uiso 1 1 calc R . .
H28C H 0.0499 0.9072 0.0699 0.108 Uiso 1 1 calc R . .
C29 C 0.11686(17) 0.7457(3) 0.07243(18) 0.0466(7) Uani 1 1 d . . .
O1 O 0.10004(12) 0.64147(19) 0.03357(13) 0.0527(5) Uani 1 1 d . . .
O2 O 0.16441(12) 0.74827(18) 0.14313(12) 0.0497(5) 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
Sn1 C22 2.178(4) . ?
Sn1 C16 2.183(4) . ?
Sn1 O2 2.355(3) . ?
Sn1 N3 2.395(3) . ?
Sn1 O1 2.432(3) . ?
Sn1 N4 2.459(3) . ?
Sn1 S1 2.612(3) . ?
S1 C3 1.762(3) . ?
N1 C3 1.378(4) . ?
N1 C2 1.469(4) . ?
N1 C1 1.482(4) . ?
N2 C3 1.347(4) . ?
N2 N3 1.376(3) . ?
N3 C4 1.324(4) . ?
N4 C9 1.355(4) . ?
N4 C5 1.365(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C4 C5 1.490(4) . ?
C4 C10 1.518(4) . ?
C5 C6 1.406(4) . ?
C6 C7 1.395(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.396(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.388(4) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.401(4) . ?
C10 C15 1.411(4) . ?
C11 C12 1.415(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.375(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.381(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.395(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.400(4) . ?
C16 C21 1.412(5) . ?
C17 C18 1.402(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.394(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.379(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.399(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.403(5) . ?
C22 C27 1.409(5) . ?
C23 C24 1.407(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.400(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.382(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.387(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.519(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O1 1.275(4) . ?
C29 O2 1.277(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
C22 Sn1 C16 167.67(12) . . ?
C22 Sn1 O2 89.80(10) . . ?
C16 Sn1 O2 91.06(9) . . ?
C22 Sn1 N3 87.51(12) . . ?
C16 Sn1 N3 97.19(11) . . ?
O2 Sn1 N3 152.98(8) . . ?
C22 Sn1 O1 86.71(13) . . ?
C16 Sn1 O1 83.69(12) . . ?
O2 Sn1 O1 55.21(8) . . ?
N3 Sn1 O1 151.17(7) . . ?
C22 Sn1 N4 82.06(11) . . ?
C16 Sn1 N4 89.04(11) . . ?
O2 Sn1 N4 137.58(9) . . ?
N3 Sn1 N4 68.53(11) . . ?
O1 Sn1 N4 82.70(11) . . ?
C22 Sn1 S1 97.14(13) . . ?
C16 Sn1 S1 95.11(12) . . ?
O2 Sn1 S1 79.78(6) . . ?
N3 Sn1 S1 73.90(8) . . ?
O1 Sn1 S1 134.87(8) . . ?
N4 Sn1 S1 142.42(6) . . ?
C3 S1 Sn1 98.96(11) . . ?
C3 N1 C2 122.2(3) . . ?
C3 N1 C1 119.8(2) . . ?
C2 N1 C1 117.7(3) . . ?
C3 N2 N3 115.1(2) . . ?
C4 N3 N2 116.7(2) . . ?
C4 N3 Sn1 118.96(19) . . ?
N2 N3 Sn1 123.87(17) . . ?
C9 N4 C5 119.4(2) . . ?
C9 N4 Sn1 123.99(19) . . ?
C5 N4 Sn1 114.93(18) . . ?
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 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
N2 C3 N1 114.6(3) . . ?
N2 C3 S1 127.7(2) . . ?
N1 C3 S1 117.7(2) . . ?
N3 C4 C5 117.5(2) . . ?
N3 C4 C10 122.2(2) . . ?
C5 C4 C10 120.3(2) . . ?
N4 C5 C6 120.3(3) . . ?
N4 C5 C4 117.5(2) . . ?
C6 C5 C4 122.1(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
N4 C9 C8 122.8(3) . . ?
N4 C9 H9A 118.6 . . ?
C8 C9 H9A 118.6 . . ?
C11 C10 C15 119.0(3) . . ?
C11 C10 C4 122.2(3) . . ?
C15 C10 C4 118.8(3) . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 C10 120.1(3) . . ?
C14 C15 H15A 119.9 . . ?
C10 C15 H15A 119.9 . . ?
C17 C16 C21 117.3(3) . . ?
C17 C16 Sn1 123.6(2) . . ?
C21 C16 Sn1 118.9(2) . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C20 C21 C16 120.5(3) . . ?
C20 C21 H21A 119.7 . . ?
C16 C21 H21A 119.7 . . ?
C23 C22 C27 116.9(3) . . ?
C23 C22 Sn1 122.3(3) . . ?
C27 C22 Sn1 120.8(3) . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C26 C27 C22 122.5(4) . . ?
C26 C27 H27A 118.8 . . ?
C22 C27 H27A 118.8 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 O2 120.8(3) . . ?
O1 C29 C28 119.5(3) . . ?
O2 C29 C28 119.7(3) . . ?
C29 O1 Sn1 90.21(18) . . ?
C29 O2 Sn1 93.69(17) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.060
