# Electronic Supplementary Material (ESI) for MedChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 939604'
_audit_update_record             
;
2013-05-16 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H40 Cl Cu2 N12 O4 S3'
_chemical_formula_weight         1035.57

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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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   '

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

_cell_length_a                   13.541(8)
_cell_length_b                   14.426(8)
_cell_length_c                   14.744(9)
_cell_angle_alpha                68.437(12)
_cell_angle_beta                 74.165(11)
_cell_angle_gamma                86.838(11)
_cell_volume                     2574(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    412
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      21.10

_exptl_crystal_description       flake
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1062
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5622
_exptl_absorpt_correction_T_max  0.9023
_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            12879
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.2554
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8951
_reflns_number_gt                3159
_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)+(0.2000P)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         8951
_refine_ls_number_parameters     577
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.2066
_refine_ls_R_factor_gt           0.1430
_refine_ls_wR_factor_ref         0.4264
_refine_ls_wR_factor_gt          0.4065
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.046
_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
Cu1 Cu 0.70358(11) 0.89541(11) 0.13246(11) 0.0457(4) Uani 1 1 d . . .
Cu2 Cu 0.48539(11) 0.82280(10) 0.34519(11) 0.0426(4) Uani 1 1 d . . .
S1 S 0.7569(3) 1.0536(2) 0.1016(3) 0.0549(10) Uani 1 1 d . . .
S2 S 0.5308(2) 0.9137(2) 0.1411(2) 0.0430(8) Uani 1 1 d . . .
S3 S 0.6561(2) 0.8259(2) 0.3471(2) 0.0490(9) Uani 1 1 d . . .
N1 N 0.9338(8) 1.0904(8) 0.1262(8) 0.063(3) Uani 1 1 d . . .
H1A H 0.9020 1.1442 0.1236 0.076 Uiso 1 1 calc R . .
N2 N 0.9121(7) 0.9342(8) 0.1370(8) 0.050(3) Uani 1 1 d . . .
N3 N 0.8467(7) 0.8685(7) 0.1310(7) 0.041(3) Uani 1 1 d . . .
N4 N 0.7043(9) 0.7605(8) 0.1225(8) 0.060(3) Uani 1 1 d . . .
N5 N 0.5348(8) 1.1096(7) 0.0637(7) 0.055(3) Uani 1 1 d . . .
H5A H 0.5422 1.0950 0.0107 0.067 Uiso 1 1 calc R . .
N6 N 0.4709(7) 1.0509(2) 0.2375(3) 0.043(3) Uani 1 1 d D . .
N7 N 0.4539(7) 0.9703(4) 0.3269(3) 0.049(3) Uani 1 1 d D . .
N8 N 0.4211(7) 0.8189(7) 0.5026(7) 0.047(3) Uani 1 1 d . . .
N9 N 0.7613(8) 0.6631(8) 0.3832(8) 0.058(3) Uani 1 1 d . . .
H9A H 0.8001 0.7035 0.3908 0.070 Uiso 1 1 calc R . .
N10 N 0.5966(8) 0.6336(7) 0.3746(8) 0.053(3) Uani 1 1 d . . .
N11 N 0.5084(7) 0.6806(7) 0.3610(7) 0.042(3) Uani 1 1 d . . .
N12 N 0.3466(7) 0.7768(7) 0.3404(7) 0.041(3) Uani 1 1 d . . .
C1 C 1.0649(17) 1.1767(11) 0.1559(14) 0.112(7) Uani 1 1 d . . .
H1B H 1.0190 1.2241 0.1677 0.135 Uiso 1 1 calc R . .
C2 C 1.1660(13) 1.1833(15) 0.1594(19) 0.154(8) Uani 1 1 d . . .
H2B H 1.1860 1.2367 0.1724 0.185 Uiso 1 1 calc R . .
C3 C 1.2402(14) 1.1133(15) 0.1442(14) 0.108(7) Uani 1 1 d . . .
H3A H 1.3077 1.1199 0.1454 0.130 Uiso 1 1 calc R . .
C4 C 1.2047(10) 1.0344(13) 0.1273(11) 0.073(5) Uani 1 1 d . . .
H4A H 1.2493 0.9841 0.1223 0.088 Uiso 1 1 calc R . .
C5 C 1.1079(12) 1.0259(11) 0.1176(11) 0.078(5) Uani 1 1 d . . .
H5B H 1.0921 0.9739 0.1002 0.093 Uiso 1 1 calc R . .
C6 C 1.0312(12) 1.0940(11) 0.1334(11) 0.069(5) Uani 1 1 d . . .
C7 C 0.8776(9) 1.0187(9) 0.1223(9) 0.042(3) Uani 1 1 d . . .
C8 C 0.8813(9) 0.7803(10) 0.1318(9) 0.049(4) Uani 1 1 d . . .
C9 C 0.9765(10) 0.7391(10) 0.1375(12) 0.073(5) Uani 1 1 d . . .
H9B H 1.0201 0.7853 0.1440 0.109 Uiso 1 1 calc R . .
H9C H 1.0081 0.7258 0.0771 0.109 Uiso 1 1 calc R . .
H9D H 0.9666 0.6780 0.1954 0.109 Uiso 1 1 calc R . .
C10 C 0.8006(11) 0.7179(8) 0.1224(9) 0.053(4) Uani 1 1 d . . .
C11 C 0.8193(12) 0.6240(11) 0.1182(11) 0.075(5) Uani 1 1 d . . .
H11A H 0.8799 0.5927 0.1265 0.091 Uiso 1 1 calc R . .
C12 C 0.7398(14) 0.5784(11) 0.1002(13) 0.091(6) Uani 1 1 d . . .
H12A H 0.7533 0.5216 0.0840 0.109 Uiso 1 1 calc R . .
C13 C 0.6415(15) 0.6166(13) 0.1061(12) 0.092(6) Uani 1 1 d . . .
H13A H 0.5868 0.5819 0.1041 0.111 Uiso 1 1 calc R . .
C14 C 0.6310(11) 0.7114(10) 0.1154(10) 0.060(4) Uani 1 1 d . . .
H14A H 0.5677 0.7401 0.1166 0.072 Uiso 1 1 calc R . .
C15 C 0.6230(11) 1.2647(9) -0.0536(10) 0.062(4) Uani 1 1 d . . .
H15A H 0.6514 1.2317 -0.0976 0.074 Uiso 1 1 calc R . .
C16 C 0.6473(13) 1.3663(11) -0.0791(12) 0.080(5) Uani 1 1 d . . .
H16A H 0.6943 1.4012 -0.1406 0.096 Uiso 1 1 calc R . .
C17 C 0.6035(11) 1.4136(10) -0.0157(11) 0.069(5) Uani 1 1 d . . .
H17A H 0.6186 1.4813 -0.0340 0.082 Uiso 1 1 calc R . .
C18 C 0.5378(11) 1.3623(9) 0.0741(10) 0.061(4) Uani 1 1 d . . .
H18A H 0.5089 1.3948 0.1184 0.073 Uiso 1 1 calc R . .
C19 C 0.5124(11) 1.2645(9) 0.1018(10) 0.063(4) Uani 1 1 d . . .
H19A H 0.4654 1.2316 0.1639 0.076 Uiso 1 1 calc R . .
C20 C 0.5532(9) 1.2152(8) 0.0422(8) 0.043(3) Uani 1 1 d . . .
C21 C 0.5072(10) 1.0278(8) 0.1553(9) 0.045(3) Uani 1 1 d . . .
C22 C 0.4106(10) 0.9877(9) 0.4087(9) 0.050(4) Uani 1 1 d . . .
C23 C 0.3729(11) 1.0900(10) 0.4049(11) 0.072(5) Uani 1 1 d . . .
H23A H 0.3895 1.1357 0.3358 0.108 Uiso 1 1 calc R . .
H23B H 0.4057 1.1138 0.4429 0.108 Uiso 1 1 calc R . .
H23C H 0.2998 1.0851 0.4337 0.108 Uiso 1 1 calc R . .
C24 C 0.3921(10) 0.9104(9) 0.5044(9) 0.052(4) Uani 1 1 d . . .
C25 C 0.3522(13) 0.9207(11) 0.5971(11) 0.087(6) Uani 1 1 d . . .
H25A H 0.3265 0.9806 0.6011 0.104 Uiso 1 1 calc R . .
C26 C 0.3519(13) 0.8378(14) 0.6845(11) 0.097(6) Uani 1 1 d . . .
H26A H 0.3354 0.8469 0.7461 0.116 Uiso 1 1 calc R . .
C27 C 0.3736(13) 0.7486(11) 0.6846(10) 0.075(5) Uani 1 1 d . . .
H27A H 0.3624 0.6925 0.7440 0.089 Uiso 1 1 calc R . .
C28 C 0.4118(12) 0.7438(11) 0.5963(10) 0.072(5) Uani 1 1 d . . .
H28A H 0.4361 0.6825 0.5953 0.087 Uiso 1 1 calc R . .
C29 C 0.9041(10) 0.5543(13) 0.4000(10) 0.074(5) Uani 1 1 d . . .
H29A H 0.9358 0.6045 0.4091 0.089 Uiso 1 1 calc R . .
C30 C 0.9555(11) 0.4728(12) 0.4003(13) 0.081(6) Uani 1 1 d . . .
H30A H 1.0228 0.4686 0.4052 0.097 Uiso 1 1 calc R . .
C31 C 0.9092(12) 0.3976(12) 0.3935(12) 0.083(5) Uani 1 1 d . . .
H31A H 0.9450 0.3397 0.3992 0.100 Uiso 1 1 calc R . .
C32 C 0.8105(12) 0.3977(12) 0.3782(13) 0.093(6) Uani 1 1 d . . .
H32A H 0.7695 0.3402 0.4309 0.112 Uiso 1 1 calc R . .
H32B H 0.8172 0.3913 0.3136 0.112 Uiso 1 1 calc R . .
C33 C 0.7562(13) 0.4893(13) 0.3795(13) 0.090(6) Uani 1 1 d . . .
H33A H 0.6887 0.4939 0.3756 0.108 Uiso 1 1 calc R . .
C34 C 0.8037(9) 0.5690(10) 0.3866(11) 0.057(4) Uani 1 1 d . . .
C35 C 0.6707(9) 0.6975(9) 0.3702(9) 0.042(3) Uani 1 1 d . . .
C36 C 0.4376(9) 0.6273(8) 0.3588(9) 0.044(3) Uani 1 1 d . . .
C37 C 0.4458(11) 0.5272(10) 0.3659(11) 0.075(5) Uani 1 1 d . . .
H37A H 0.5129 0.5057 0.3721 0.113 Uiso 1 1 calc R . .
H37B H 0.4357 0.5217 0.3060 0.113 Uiso 1 1 calc R . .
H37C H 0.3945 0.4859 0.4243 0.113 Uiso 1 1 calc R . .
C38 C 0.3426(9) 0.6819(9) 0.3478(9) 0.044(3) Uani 1 1 d . . .
C39 C 0.2544(12) 0.6385(10) 0.3458(10) 0.067(5) Uani 1 1 d . . .
H39A H 0.2536 0.5721 0.3517 0.080 Uiso 1 1 calc R . .
C40 C 0.1646(14) 0.6945(13) 0.3347(13) 0.096(6) Uani 1 1 d . . .
H40A H 0.1047 0.6659 0.3347 0.116 Uiso 1 1 calc R . .
C41 C 0.1726(11) 0.7955(11) 0.3238(12) 0.073(5) Uani 1 1 d . . .
H41A H 0.1182 0.8367 0.3134 0.088 Uiso 1 1 calc R . .
C42 C 0.2626(10) 0.8326(11) 0.3287(11) 0.067(4) Uani 1 1 d . . .
H42A H 0.2661 0.8986 0.3239 0.080 Uiso 1 1 calc R . .
Cl1 Cl 0.2375(4) 1.3565(3) 0.3085(4) 0.1239(19) Uani 1 1 d DU . .
O1 O 0.1791(9) 1.2652(7) 0.3526(11) 0.198(4) Uani 1 1 d DU . .
O2 O 0.2128(12) 1.4143(8) 0.3709(8) 0.201(4) Uani 1 1 d DU . .
O4 O 0.3447(6) 1.3397(12) 0.2896(13) 0.215(5) Uani 1 1 d DU . .
O3 O 0.2120(11) 1.4151(11) 0.2164(8) 0.213(5) Uani 1 1 d DU . .


_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
Cu1 N3 1.951(10) . ?
Cu1 N4 2.005(11) . ?
Cu1 S1 2.274(4) . ?
Cu1 S2 2.314(4) . ?
Cu2 N11 1.995(9) . ?
Cu2 N12 2.054(10) . ?
Cu2 N7 2.080(6) . ?
Cu2 N8 2.226(10) . ?
Cu2 S3 2.322(4) . ?
Cu2 S2 2.708(4) . ?
S1 C7 1.758(12) . ?
S2 C21 1.738(13) . ?
S3 C35 1.767(12) . ?
N1 C7 1.344(16) . ?
N1 C6 1.356(18) . ?
N1 H1A 0.8600 . ?
N2 C7 1.244(14) . ?
N2 N3 1.374(14) . ?
N3 C8 1.329(16) . ?
N4 C14 1.298(17) . ?
N4 C10 1.410(17) . ?
N5 C21 1.399(13) . ?
N5 C20 1.459(15) . ?
N5 H5A 0.8600 . ?
N6 C21 1.331(13) . ?
N6 N7 1.3703(12) . ?
N7 C22 1.297(14) . ?
N8 C24 1.364(15) . ?
N8 C28 1.384(15) . ?
N9 C35 1.334(15) . ?
N9 C34 1.434(16) . ?
N9 H9A 0.8600 . ?
N10 N11 1.367(13) . ?
N10 C35 1.371(16) . ?
N11 C36 1.275(15) . ?
N12 C38 1.336(15) . ?
N12 C42 1.370(16) . ?
C1 C2 1.39(3) . ?
C1 C6 1.48(2) . ?
C1 H1B 0.9300 . ?
C2 C3 1.42(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.39(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.42(2) . ?
C5 H5B 0.9300 . ?
C8 C9 1.400(17) . ?
C8 C10 1.519(19) . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C10 C11 1.386(19) . ?
C11 C12 1.42(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.40(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.42(2) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.406(19) . ?
C15 C20 1.415(16) . ?
C15 H15A 0.9300 . ?
C16 C17 1.35(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.343(18) . ?
C17 H17A 0.9300 . ?
C18 C19 1.351(17) . ?
C18 H18A 0.9300 . ?
C19 C20 1.318(17) . ?
C19 H19A 0.9300 . ?
C22 C24 1.406(16) . ?
C22 C23 1.521(17) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.385(18) . ?
C25 C26 1.40(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.30(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.290(19) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.33(2) . ?
C29 C34 1.420(18) . ?
C29 H29A 0.9300 . ?
C30 C31 1.33(2) . ?
C30 H30A 0.9300 . ?
C31 C32 1.41(2) . ?
C31 H31A 0.9300 . ?
C32 C33 1.48(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.40(2) . ?
C33 H33A 0.9300 . ?
C36 C37 1.410(17) . ?
C36 C38 1.487(16) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.391(19) . ?
C39 C40 1.43(2) . ?
C39 H39A 0.9300 . ?
C40 C41 1.41(2) . ?
C40 H40A 0.9300 . ?
C41 C42 1.389(19) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
Cl1 O1 1.410(8) . ?
Cl1 O2 1.421(8) . ?
Cl1 O4 1.427(8) . ?
Cl1 O3 1.434(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N4 82.3(4) . . ?
N3 Cu1 S1 82.8(3) . . ?
N4 Cu1 S1 159.5(3) . . ?
N3 Cu1 S2 175.4(3) . . ?
N4 Cu1 S2 93.9(3) . . ?
S1 Cu1 S2 101.53(13) . . ?
N11 Cu2 N12 78.3(4) . . ?
N11 Cu2 N7 176.9(4) . . ?
N12 Cu2 N7 98.6(4) . . ?
N11 Cu2 N8 104.7(4) . . ?
N12 Cu2 N8 92.4(4) . . ?
N7 Cu2 N8 75.8(3) . . ?
N11 Cu2 S3 83.7(3) . . ?
N12 Cu2 S3 161.8(3) . . ?
N7 Cu2 S3 99.3(3) . . ?
N8 Cu2 S3 95.2(3) . . ?
N11 Cu2 S2 101.6(3) . . ?
N12 Cu2 S2 87.3(3) . . ?
N7 Cu2 S2 77.68(16) . . ?
N8 Cu2 S2 153.1(3) . . ?
S3 Cu2 S2 93.32(11) . . ?
C7 S1 Cu1 94.0(4) . . ?
C21 S2 Cu1 103.5(4) . . ?
C21 S2 Cu2 89.3(4) . . ?
Cu1 S2 Cu2 89.30(11) . . ?
C35 S3 Cu2 94.9(4) . . ?
C7 N1 C6 132.1(12) . . ?
C7 N1 H1A 113.9 . . ?
C6 N1 H1A 113.9 . . ?
C7 N2 N3 112.6(10) . . ?
C8 N3 N2 117.8(10) . . ?
C8 N3 Cu1 119.3(8) . . ?
N2 N3 Cu1 122.8(7) . . ?
C14 N4 C10 119.1(12) . . ?
C14 N4 Cu1 129.1(10) . . ?
C10 N4 Cu1 111.8(9) . . ?
C21 N5 C20 131.3(10) . . ?
C21 N5 H5A 114.3 . . ?
C20 N5 H5A 114.3 . . ?
C21 N6 N7 114.0(6) . . ?
C22 N7 N6 116.3(7) . . ?
C22 N7 Cu2 116.5(6) . . ?
N6 N7 Cu2 127.1(5) . . ?
C24 N8 C28 115.8(11) . . ?
C24 N8 Cu2 112.0(7) . . ?
C28 N8 Cu2 132.1(9) . . ?
C35 N9 C34 129.6(12) . . ?
C35 N9 H9A 115.2 . . ?
C34 N9 H9A 115.2 . . ?
N11 N10 C35 112.0(10) . . ?
C36 N11 N10 115.8(10) . . ?
C36 N11 Cu2 119.7(8) . . ?
N10 N11 Cu2 124.5(8) . . ?
C38 N12 C42 119.0(11) . . ?
C38 N12 Cu2 113.7(8) . . ?
C42 N12 Cu2 127.3(9) . . ?
C2 C1 C6 119.4(17) . . ?
C2 C1 H1B 120.3 . . ?
C6 C1 H1B 120.3 . . ?
C1 C2 C3 123.9(18) . . ?
C1 C2 H2B 118.0 . . ?
C3 C2 H2B 118.0 . . ?
C4 C3 C2 115.0(16) . . ?
C4 C3 H3A 122.5 . . ?
C2 C3 H3A 122.5 . . ?
C5 C4 C3 124.2(17) . . ?
C5 C4 H4A 117.9 . . ?
C3 C4 H4A 117.9 . . ?
C4 C5 C6 122.2(17) . . ?
C4 C5 H5B 118.9 . . ?
C6 C5 H5B 118.9 . . ?
N1 C6 C5 125.9(15) . . ?
N1 C6 C1 119.0(15) . . ?
C5 C6 C1 115.0(16) . . ?
N2 C7 N1 118.9(12) . . ?
N2 C7 S1 125.8(10) . . ?
N1 C7 S1 115.2(9) . . ?
N3 C8 C9 131.3(13) . . ?
N3 C8 C10 111.0(11) . . ?
C9 C8 C10 117.6(13) . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9D 109.5 . . ?
H9B C9 H9D 109.5 . . ?
H9C C9 H9D 109.5 . . ?
C11 C10 N4 122.5(13) . . ?
C11 C10 C8 122.1(13) . . ?
N4 C10 C8 115.4(11) . . ?
C10 C11 C12 115.6(15) . . ?
C10 C11 H11A 122.2 . . ?
C12 C11 H11A 122.2 . . ?
C13 C12 C11 122.0(15) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C14 115.9(16) . . ?
C12 C13 H13A 122.1 . . ?
C14 C13 H13A 122.1 . . ?
N4 C14 C13 124.0(14) . . ?
N4 C14 H14A 118.0 . . ?
C13 C14 H14A 118.0 . . ?
C16 C15 C20 116.7(13) . . ?
C16 C15 H15A 121.6 . . ?
C20 C15 H15A 121.6 . . ?
C17 C16 C15 120.9(14) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C18 C17 C16 119.4(13) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 121.7(14) . . ?
C17 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C20 C19 C18 121.0(13) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C15 120.3(12) . . ?
C19 C20 N5 126.7(10) . . ?
C15 C20 N5 113.1(11) . . ?
N6 C21 N5 115.1(9) . . ?
N6 C21 S2 131.5(8) . . ?
N5 C21 S2 113.4(9) . . ?
N7 C22 C24 120.7(10) . . ?
N7 C22 C23 121.7(10) . . ?
C24 C22 C23 117.5(11) . . ?
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 . . ?
N8 C24 C25 118.9(12) . . ?
N8 C24 C22 115.0(11) . . ?
C25 C24 C22 126.0(12) . . ?
C24 C25 C26 117.7(14) . . ?
C24 C25 H25A 121.1 . . ?
C26 C25 H25A 121.1 . . ?
C27 C26 C25 123.7(15) . . ?
C27 C26 H26A 118.1 . . ?
C25 C26 H26A 118.1 . . ?
C28 C27 C26 115.1(14) . . ?
C28 C27 H27A 122.4 . . ?
C26 C27 H27A 122.4 . . ?
C27 C28 N8 127.8(15) . . ?
C27 C28 H28A 116.1 . . ?
N8 C28 H28A 116.1 . . ?
C30 C29 C34 123.9(16) . . ?
C30 C29 H29A 118.1 . . ?
C34 C29 H29A 118.1 . . ?
C31 C30 C29 119.0(15) . . ?
C31 C30 H30A 120.5 . . ?
C29 C30 H30A 120.5 . . ?
C30 C31 C32 125.9(15) . . ?
C30 C31 H31A 117.0 . . ?
C32 C31 H31A 117.0 . . ?
C31 C32 C33 112.8(16) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 121.8(15) . . ?
C34 C33 H33A 119.1 . . ?
C32 C33 H33A 119.1 . . ?
C33 C34 C29 116.3(14) . . ?
C33 C34 N9 127.0(13) . . ?
C29 C34 N9 116.7(14) . . ?
N9 C35 N10 119.6(11) . . ?
N9 C35 S3 115.8(9) . . ?
N10 C35 S3 124.6(9) . . ?
N11 C36 C37 125.0(12) . . ?
N11 C36 C38 112.9(11) . . ?
C37 C36 C38 122.2(12) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N12 C38 C39 121.3(12) . . ?
N12 C38 C36 115.4(11) . . ?
C39 C38 C36 123.2(12) . . ?
C38 C39 C40 121.1(14) . . ?
C38 C39 H39A 119.4 . . ?
C40 C39 H39A 119.4 . . ?
C41 C40 C39 116.1(16) . . ?
C41 C40 H40A 122.0 . . ?
C39 C40 H40A 122.0 . . ?
C42 C41 C40 119.2(14) . . ?
C42 C41 H41A 120.4 . . ?
C40 C41 H41A 120.4 . . ?
N12 C42 C41 123.1(14) . . ?
N12 C42 H42A 118.4 . . ?
C41 C42 H42A 118.4 . . ?
O1 Cl1 O2 112.0(8) . . ?
O1 Cl1 O4 110.6(8) . . ?
O2 Cl1 O4 108.7(9) . . ?
O1 Cl1 O3 108.5(9) . . ?
O2 Cl1 O3 105.8(8) . . ?
O4 Cl1 O3 111.0(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A S2 0.86 2.73 3.501(11) 150.7 2_675

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.557
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.185
####################################################################### 
# 
# 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 939605'
_audit_update_record             
;
2013-05-16 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 Ga N9 O5 S2'
_chemical_formula_weight         706.44

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'
Ga Ga 0.2307 1.6083 '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'

_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                   9.0501(15)
_cell_length_b                   23.867(4)
_cell_length_c                   14.345(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.847(3)
_cell_angle_gamma                90.00
_cell_volume                     3096.9(8)
_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            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_T_max  0.7820
_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            15506
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5438
_reflns_number_gt                3431
_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)+(0.1476P)²+1.9772P] 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         5438
_refine_ls_number_parameters     406
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2301
_refine_ls_wR_factor_gt          0.2144
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      1.022
_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 -0.56317(6) 0.16133(2) -0.41956(4) 0.05095(17) Uani 1 1 d . . .
S1 S -0.61753(16) 0.09557(6) -0.30155(10) 0.0631(4) Uani 1 1 d . . .
S2 S -0.77850(16) 0.15758(6) -0.51470(11) 0.0630(4) Uani 1 1 d . . .
N1 N -0.7498(5) 0.12211(18) -0.1484(3) 0.0608(12) Uani 1 1 d . . .
H1A H -0.7301 0.0872 -0.1397 0.073 Uiso 1 1 calc R . .
N2 N -0.6984(4) 0.19885(16) -0.2388(3) 0.0512(11) Uani 1 1 d . . .
N3 N -0.6305(4) 0.21694(16) -0.3194(2) 0.0461(10) Uani 1 1 d . . .
N4 N -0.5049(5) 0.24025(18) -0.4723(3) 0.0548(11) Uani 1 1 d . . .
N5 N -0.8272(5) 0.08097(18) -0.6402(3) 0.0589(12) Uani 1 1 d . . .
H5A H -0.9123 0.0967 -0.6363 0.071 Uiso 1 1 calc R . .
N6 N -0.5877(5) 0.07798(17) -0.5789(3) 0.0548(11) Uani 1 1 d . . .
N7 N -0.4931(4) 0.10240(17) -0.5139(3) 0.0515(11) Uani 1 1 d . . .
N8 N -0.3349(5) 0.15463(18) -0.3887(3) 0.0584(12) Uani 1 1 d . . .
N9 N -0.1793(7) 0.1678(3) -0.7044(5) 0.150(3) Uani 1 1 d DU . .
O1 O -0.1349(9) 0.1290(3) -0.6577(6) 0.194(3) Uani 1 1 d DU . .
O2 O -0.3003(7) 0.1853(3) -0.7350(6) 0.169(3) Uani 1 1 d DU . .
O3 O -0.0772(11) 0.2078(4) -0.6954(8) 0.262(4) Uani 1 1 d DU . .
O1W O -0.6515(9) -0.0007(3) -0.0931(8) 0.357(7) Uani 1 1 d D . .
O2W O -0.648(2) -0.0815(5) -0.2162(8) 0.627(11) Uani 1 1 d D . .
C1 C -0.8795(8) 0.1113(3) -0.0062(4) 0.093(2) Uani 1 1 d . . .
H1B H -0.8460 0.0745 -0.0035 0.112 Uiso 1 1 calc R . .
C2 C -0.9718(9) 0.1317(3) 0.0620(4) 0.106(3) Uani 1 1 d . . .
H2B H -0.9967 0.1087 0.1114 0.127 Uiso 1 1 calc R . .
C3 C -1.0244(9) 0.1832(4) 0.0573(5) 0.098(2) Uani 1 1 d . . .
H3A H -1.0877 0.1958 0.1026 0.118 Uiso 1 1 calc R . .
C4 C -0.9868(7) 0.2179(3) -0.0130(5) 0.088(2) Uani 1 1 d . . .
H4A H -1.0249 0.2541 -0.0157 0.106 Uiso 1 1 calc R . .
C5 C -0.8925(7) 0.2000(3) -0.0807(4) 0.0730(18) Uani 1 1 d . . .
H5B H -0.8663 0.2245 -0.1277 0.088 Uiso 1 1 calc R . .
C6 C -0.8372(7) 0.1468(2) -0.0796(4) 0.0610(15) Uani 1 1 d . . .
C7 C -0.6920(5) 0.1449(2) -0.2262(3) 0.0526(13) Uani 1 1 d . . .
C8 C -0.6210(6) 0.2695(2) -0.3342(3) 0.0499(13) Uani 1 1 d . . .
C9 C -0.6779(8) 0.3121(2) -0.2714(4) 0.0778(19) Uani 1 1 d . . .
H9A H -0.7233 0.2941 -0.2197 0.117 Uiso 1 1 calc R . .
H9B H -0.7499 0.3348 -0.3045 0.117 Uiso 1 1 calc R . .
H9C H -0.5980 0.3354 -0.2487 0.117 Uiso 1 1 calc R . .
C10 C -0.5458(6) 0.2837(2) -0.4213(3) 0.0526(13) Uani 1 1 d . . .
C11 C -0.5127(7) 0.3380(2) -0.4469(4) 0.0689(17) Uani 1 1 d . . .
H11A H -0.5421 0.3678 -0.4100 0.083 Uiso 1 1 calc R . .
C12 C -0.4370(8) 0.3483(3) -0.5263(5) 0.088(2) Uani 1 1 d . . .
H12A H -0.4145 0.3847 -0.5442 0.106 Uiso 1 1 calc R . .
C13 C -0.3951(7) 0.3027(3) -0.5791(4) 0.083(2) Uani 1 1 d . . .
H13A H -0.3429 0.3080 -0.6332 0.100 Uiso 1 1 calc R . .
C14 C -0.4312(7) 0.2497(3) -0.5511(4) 0.0723(18) Uani 1 1 d . . .
H14A H -0.4041 0.2194 -0.5874 0.087 Uiso 1 1 calc R . .
C15 C -0.9540(7) 0.0242(3) -0.7517(5) 0.093(2) Uani 1 1 d . . .
H15A H -1.0407 0.0418 -0.7348 0.111 Uiso 1 1 calc R . .
C16 C -0.9581(8) -0.0161(3) -0.8217(5) 0.103(3) Uani 1 1 d . . .
H16A H -1.0477 -0.0238 -0.8526 0.124 Uiso 1 1 calc R . .
C17 C -0.8395(9) -0.0436(3) -0.8456(5) 0.101(2) Uani 1 1 d U . .
H17A H -0.8441 -0.0715 -0.8910 0.121 Uiso 1 1 calc R . .
C18 C -0.7104(9) -0.0297(4) -0.8017(6) 0.115(2) Uani 1 1 d U . .
H18A H -0.6249 -0.0477 -0.8200 0.138 Uiso 1 1 calc R . .
C19 C -0.6980(8) 0.0089(3) -0.7322(5) 0.102(2) Uani 1 1 d U . .
H19A H -0.6074 0.0156 -0.7018 0.123 Uiso 1 1 calc R . .
C20 C -0.8226(6) 0.0380(2) -0.7077(4) 0.0576(14) Uani 1 1 d . . .
C21 C -0.7211(5) 0.1022(2) -0.5796(4) 0.0528(13) Uani 1 1 d . . .
C22 C -0.3611(5) 0.0817(2) -0.5030(4) 0.0556(14) Uani 1 1 d . . .
C23 C -0.3056(7) 0.0345(2) -0.5576(4) 0.0693(17) Uani 1 1 d . . .
H23A H -0.3828 0.0212 -0.5994 0.104 Uiso 1 1 calc R . .
H23B H -0.2747 0.0049 -0.5162 0.104 Uiso 1 1 calc R . .
H23C H -0.2232 0.0467 -0.5929 0.104 Uiso 1 1 calc R . .
C24 C -0.2683(6) 0.1124(2) -0.4328(3) 0.0556(14) Uani 1 1 d . . .
C25 C -0.1204(6) 0.0999(3) -0.4140(4) 0.0767(19) Uani 1 1 d . . .
H25A H -0.0743 0.0711 -0.4458 0.092 Uiso 1 1 calc R . .
C26 C -0.0443(7) 0.1304(3) -0.3485(5) 0.087(2) Uani 1 1 d . . .
H26A H 0.0523 0.1205 -0.3317 0.105 Uiso 1 1 calc R . .
C27 C -0.1082(7) 0.1756(3) -0.3068(5) 0.090(2) Uani 1 1 d . . .
H27A H -0.0528 0.1986 -0.2667 0.109 Uiso 1 1 calc R . .
C28 C -0.2586(6) 0.1867(3) -0.3255(4) 0.0665(16) Uani 1 1 d . . .
H28A H -0.3055 0.2157 -0.2949 0.080 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 N3 2.062(4) . ?
Ga1 N7 2.065(4) . ?
Ga1 N4 2.104(4) . ?
Ga1 N8 2.105(4) . ?
Ga1 S2 2.3445(15) . ?
Ga1 S1 2.3716(15) . ?
S1 C7 1.749(5) . ?
S2 C21 1.708(5) . ?
N1 C7 1.361(6) . ?
N1 C6 1.414(7) . ?
N1 H1A 0.8600 . ?
N2 C7 1.301(6) . ?
N2 N3 1.395(5) . ?
N3 C8 1.277(6) . ?
N4 C10 1.329(6) . ?
N4 C14 1.350(7) . ?
N5 C21 1.370(6) . ?
N5 C20 1.413(7) . ?
N5 H5A 0.8600 . ?
N6 C21 1.338(6) . ?
N6 N7 1.375(5) . ?
N7 C22 1.297(6) . ?
N8 C24 1.343(7) . ?
N8 C28 1.357(7) . ?
N9 O1 1.205(7) . ?
N9 O2 1.238(7) . ?
N9 O3 1.332(8) . ?
C1 C2 1.394(10) . ?
C1 C6 1.414(8) . ?
C1 H1B 0.9300 . ?
C2 C3 1.319(11) . ?
C2 H2B 0.9300 . ?
C3 C4 1.358(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.381(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.364(8) . ?
C5 H5B 0.9300 . ?
C8 C9 1.463(7) . ?
C8 C10 1.480(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.382(7) . ?
C11 C12 1.370(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.387(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.368(9) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C20 1.368(8) . ?
C15 C16 1.390(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.313(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.351(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.359(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.379(9) . ?
C19 H19A 0.9300 . ?
C22 C23 1.470(7) . ?
C22 C24 1.484(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.389(7) . ?
C25 C26 1.359(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.371(10) . ?
C26 H26A 0.9300 . ?
C27 C28 1.403(8) . ?
C27 H27A 0.9300 . ?
C28 H28A 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 Ga1 N7 176.75(15) . . ?
N3 Ga1 N4 75.96(15) . . ?
N7 Ga1 N4 106.76(16) . . ?
N3 Ga1 N8 102.26(16) . . ?
N7 Ga1 N8 76.49(16) . . ?
N4 Ga1 N8 83.57(16) . . ?
N3 Ga1 S2 99.85(11) . . ?
N7 Ga1 S2 81.93(11) . . ?
N4 Ga1 S2 92.18(12) . . ?
N8 Ga1 S2 155.70(13) . . ?
N3 Ga1 S1 81.72(11) . . ?
N7 Ga1 S1 95.28(12) . . ?
N4 Ga1 S1 155.44(12) . . ?
N8 Ga1 S1 91.38(12) . . ?
S2 Ga1 S1 101.69(6) . . ?
C7 S1 Ga1 95.09(17) . . ?
C21 S2 Ga1 94.90(17) . . ?
C7 N1 C6 130.1(5) . . ?
C7 N1 H1A 115.0 . . ?
C6 N1 H1A 115.0 . . ?
C7 N2 N3 113.7(4) . . ?
C8 N3 N2 118.4(4) . . ?
C8 N3 Ga1 119.6(3) . . ?
N2 N3 Ga1 121.7(3) . . ?
C10 N4 C14 119.0(5) . . ?
C10 N4 Ga1 115.0(3) . . ?
C14 N4 Ga1 126.0(4) . . ?
C21 N5 C20 131.8(4) . . ?
C21 N5 H5A 114.1 . . ?
C20 N5 H5A 114.1 . . ?
C21 N6 N7 111.4(4) . . ?
C22 N7 N6 118.1(4) . . ?
C22 N7 Ga1 118.8(3) . . ?
N6 N7 Ga1 122.4(3) . . ?
C24 N8 C28 120.7(5) . . ?
C24 N8 Ga1 114.2(3) . . ?
C28 N8 Ga1 124.9(4) . . ?
O1 N9 O2 137.0(8) . . ?
O1 N9 O3 106.2(8) . . ?
O2 N9 O3 113.4(8) . . ?
C2 C1 C6 119.7(7) . . ?
C2 C1 H1B 120.1 . . ?
C6 C1 H1B 120.1 . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H2B 119.6 . . ?
C1 C2 H2B 119.6 . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C5 120.5(7) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5B 119.5 . . ?
C4 C5 H5B 119.5 . . ?
C5 C6 N1 126.4(5) . . ?
C5 C6 C1 117.3(6) . . ?
N1 C6 C1 116.1(5) . . ?
N2 C7 N1 119.6(5) . . ?
N2 C7 S1 126.6(4) . . ?
N1 C7 S1 113.8(4) . . ?
N3 C8 C9 123.6(5) . . ?
N3 C8 C10 113.6(4) . . ?
C9 C8 C10 122.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 121.2(5) . . ?
N4 C10 C8 115.5(4) . . ?
C11 C10 C8 123.2(5) . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 117.8(6) . . ?
C11 C12 H12A 121.1 . . ?
C13 C12 H12A 121.1 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
N4 C14 C13 122.0(6) . . ?
N4 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C20 C15 C16 120.2(7) . . ?
C20 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 122.1(7) . . ?
C17 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 . . ?
C16 C17 C18 117.2(7) . . ?
C16 C17 H17A 121.4 . . ?
C18 C17 H17A 121.4 . . ?
C17 C18 C19 123.9(8) . . ?
C17 C18 H18A 118.0 . . ?
C19 C18 H18A 118.0 . . ?
C18 C19 C20 118.7(7) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
C15 C20 C19 117.8(6) . . ?
C15 C20 N5 116.5(5) . . ?
C19 C20 N5 125.6(5) . . ?
N6 C21 N5 117.3(5) . . ?
N6 C21 S2 128.3(4) . . ?
N5 C21 S2 114.3(4) . . ?
N7 C22 C23 123.8(5) . . ?
N7 C22 C24 113.1(5) . . ?
C23 C22 C24 123.0(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 . . ?
N8 C24 C25 121.0(5) . . ?
N8 C24 C22 115.9(4) . . ?
C25 C24 C22 123.1(5) . . ?
C26 C25 C24 118.8(6) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
C25 C26 C27 120.8(6) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C26 C27 C28 119.0(6) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
N8 C28 C27 119.4(6) . . ?
N8 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1W 0.86 2.31 3.157(9) 169.4 .
N5 H5A O1 0.86 2.17 3.014(9) 167.2 1_455

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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 939606'
_audit_update_record             
;
2013-05-16 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 In N9 O4 S2'
_chemical_formula_weight         732.52

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '

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

_cell_length_a                   19.8872(19)
_cell_length_b                   15.2811(14)
_cell_length_c                   20.7702(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6312.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    400
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_type   empirical'
_exptl_absorpt_correction_T_min  0.5704
_exptl_absorpt_correction_T_max  0.7940
_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27103
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5546
_reflns_number_gt                3004
_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)+(0.0563P)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         5546
_refine_ls_number_parameters     392
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_restrained_S_all      0.903
_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
In1 In 0.138183(16) 0.59865(2) 0.400522(14) 0.03814(9) Uani 1 1 d . . .
S1 S 0.10330(7) 0.48771(8) 0.31942(6) 0.0528(4) Uani 1 1 d . . .
S2 S 0.06114(7) 0.72386(8) 0.37700(7) 0.0542(4) Uani 1 1 d . . .
N1 N 0.03126(17) 0.3496(2) 0.34254(17) 0.0436(11) Uani 1 1 d . . .
H1A H 0.0289 0.3554 0.3014 0.052 Uiso 1 1 calc R . .
N2 N 0.06097(18) 0.4206(2) 0.43714(17) 0.0413(10) Uani 1 1 d . . .
N3 N 0.09236(17) 0.4925(2) 0.46315(16) 0.0356(9) Uani 1 1 d . . .
N4 N 0.15266(17) 0.6353(2) 0.50642(17) 0.0397(10) Uani 1 1 d . . .
N5 N 0.09547(18) 0.8659(2) 0.31539(17) 0.0456(11) Uani 1 1 d . . .
H5B H 0.0524 0.8698 0.3183 0.055 Uiso 1 1 calc R . .
N6 N 0.18734(18) 0.7778(2) 0.33560(17) 0.0423(10) Uani 1 1 d . . .
N7 N 0.20992(18) 0.7004(2) 0.36278(16) 0.0390(10) Uani 1 1 d . . .
N8 N 0.24677(18) 0.5487(2) 0.41446(16) 0.0378(10) Uani 1 1 d . . .
N9 N -0.0753(4) 0.8559(6) 0.3366(4) 0.177(3) Uani 1 1 d U . .
O1 O -0.0544(3) 0.8411(5) 0.2942(3) 0.189(2) Uani 1 1 d U . .
O2 O -0.0750(5) 0.8733(6) 0.3915(4) 0.239(3) Uani 1 1 d U . .
O3 O -0.1277(4) 0.7950(6) 0.3448(4) 0.241(3) Uani 1 1 d U . .
O1W O 0.3370(3) 0.7686(4) 0.5138(3) 0.155(2) Uiso 1 1 d . . .
C1 C -0.0238(2) 0.2142(3) 0.3200(2) 0.0544(15) Uani 1 1 d . . .
H1B H -0.0207 0.2285 0.2765 0.065 Uiso 1 1 calc R . .
C2 C -0.0528(3) 0.1363(3) 0.3380(3) 0.0672(17) Uani 1 1 d . . .
H2A H -0.0704 0.0992 0.3068 0.081 Uiso 1 1 calc R . .
C3 C -0.0561(3) 0.1127(3) 0.4021(3) 0.0694(17) Uani 1 1 d . . .
H3A H -0.0736 0.0587 0.4141 0.083 Uiso 1 1 calc R . .
C4 C -0.0331(2) 0.1702(3) 0.4480(3) 0.0613(16) Uani 1 1 d . . .
H4A H -0.0366 0.1553 0.4913 0.074 Uiso 1 1 calc R . .
C5 C -0.0048(2) 0.2500(3) 0.4309(2) 0.0514(14) Uani 1 1 d . . .
H5A H 0.0102 0.2885 0.4625 0.062 Uiso 1 1 calc R . .
C6 C 0.0009(2) 0.2718(3) 0.3660(2) 0.0460(13) Uani 1 1 d . . .
C7 C 0.0636(2) 0.4170(3) 0.3730(2) 0.0394(12) Uani 1 1 d . . .
C8 C 0.0951(2) 0.4993(3) 0.5256(2) 0.0370(12) Uani 1 1 d . . .
C9 C 0.0683(2) 0.4318(3) 0.5700(2) 0.0500(14) Uani 1 1 d . . .
H9A H 0.0482 0.3855 0.5455 0.075 Uiso 1 1 calc R . .
H9B H 0.0351 0.4576 0.5976 0.075 Uiso 1 1 calc R . .
H9C H 0.1044 0.4087 0.5956 0.075 Uiso 1 1 calc R . .
C10 C 0.1286(2) 0.5784(3) 0.5506(2) 0.0363(12) Uani 1 1 d . . .
C11 C 0.1375(2) 0.5955(3) 0.6154(2) 0.0507(14) Uani 1 1 d . . .
H11A H 0.1212 0.5564 0.6460 0.061 Uiso 1 1 calc R . .
C12 C 0.1704(3) 0.6703(3) 0.6350(2) 0.0603(16) Uani 1 1 d . . .
H12A H 0.1760 0.6821 0.6786 0.072 Uiso 1 1 calc R . .
C13 C 0.1948(3) 0.7269(3) 0.5898(2) 0.0623(16) Uani 1 1 d . . .
H13A H 0.2175 0.7774 0.6020 0.075 Uiso 1 1 calc R . .
C14 C 0.1851(2) 0.7078(3) 0.5260(2) 0.0537(15) Uani 1 1 d . . .
H14A H 0.2015 0.7463 0.4951 0.064 Uiso 1 1 calc R . .
C15 C 0.0818(3) 1.0050(3) 0.2659(2) 0.0544(15) Uani 1 1 d . . .
H15A H 0.0357 0.9991 0.2723 0.065 Uiso 1 1 calc R . .
C16 C 0.1075(3) 1.0790(3) 0.2371(2) 0.0625(17) Uani 1 1 d . . .
H16A H 0.0784 1.1236 0.2248 0.075 Uiso 1 1 calc R . .
C17 C 0.1753(3) 1.0884(3) 0.2261(2) 0.0643(17) Uani 1 1 d . . .
H17A H 0.1917 1.1387 0.2063 0.077 Uiso 1 1 calc R . .
C18 C 0.2186(3) 1.0229(3) 0.2445(2) 0.0594(16) Uani 1 1 d . . .
H18A H 0.2644 1.0285 0.2364 0.071 Uiso 1 1 calc R . .
C19 C 0.1944(3) 0.9483(3) 0.2752(2) 0.0510(14) Uani 1 1 d . . .
H19A H 0.2242 0.9052 0.2887 0.061 Uiso 1 1 calc R . .
C20 C 0.1267(3) 0.9381(3) 0.2856(2) 0.0453(13) Uani 1 1 d . . .
C21 C 0.1220(2) 0.7905(3) 0.3405(2) 0.0398(12) Uani 1 1 d . . .
C22 C 0.2739(2) 0.6883(3) 0.3665(2) 0.0399(12) Uani 1 1 d . . .
C23 C 0.3232(3) 0.7546(3) 0.3439(3) 0.0677(17) Uani 1 1 d . . .
H23A H 0.2996 0.8037 0.3260 0.102 Uiso 1 1 calc R . .
H23B H 0.3516 0.7291 0.3116 0.102 Uiso 1 1 calc R . .
H23C H 0.3501 0.7737 0.3796 0.102 Uiso 1 1 calc R . .
C24 C 0.2956(2) 0.6058(3) 0.3972(2) 0.0401(12) Uani 1 1 d . . .
C25 C 0.3632(2) 0.5867(3) 0.4083(2) 0.0532(14) Uani 1 1 d . . .
H25A H 0.3965 0.6256 0.3953 0.064 Uiso 1 1 calc R . .
C26 C 0.3804(3) 0.5097(3) 0.4387(3) 0.0621(16) Uani 1 1 d . . .
H26A H 0.4252 0.4970 0.4474 0.075 Uiso 1 1 calc R . .
C27 C 0.3299(3) 0.4510(3) 0.4563(2) 0.0565(15) Uani 1 1 d . . .
H27A H 0.3403 0.3980 0.4760 0.068 Uiso 1 1 calc R . .
C28 C 0.2638(2) 0.4739(3) 0.4434(2) 0.0488(14) Uani 1 1 d . . .
H28A H 0.2298 0.4354 0.4555 0.059 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
In1 N7 2.251(3) . ?
In1 N3 2.270(3) . ?
In1 N4 2.288(3) . ?
In1 N8 2.309(3) . ?
In1 S1 2.4886(13) . ?
In1 S2 2.4994(13) . ?
S1 C7 1.741(5) . ?
S2 C21 1.754(5) . ?
N1 C7 1.369(5) . ?
N1 C6 1.419(5) . ?
N1 H1A 0.8600 . ?
N2 C7 1.335(5) . ?
N2 N3 1.375(4) . ?
N3 C8 1.303(5) . ?
N4 C14 1.345(5) . ?
N4 C10 1.352(5) . ?
N5 C21 1.370(5) . ?
N5 C20 1.410(5) . ?
N5 H5B 0.8600 . ?
N6 C21 1.317(6) . ?
N6 N7 1.385(4) . ?
N7 C22 1.287(5) . ?
N8 C28 1.336(5) . ?
N8 C24 1.353(5) . ?
N9 O1 1.000(9) . ?
N9 O2 1.169(9) . ?
N9 O3 1.406(11) . ?
C1 C2 1.376(6) . ?
C1 C6 1.390(6) . ?
C1 H1B 0.9300 . ?
C2 C3 1.380(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.374(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(6) . ?
C5 H5A 0.9300 . ?
C8 C10 1.474(6) . ?
C8 C9 1.482(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.382(6) . ?
C11 C12 1.378(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.365(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.370(6) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.378(6) . ?
C15 C20 1.419(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.374(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.374(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.392(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.371(7) . ?
C19 H19A 0.9300 . ?
C22 C24 1.477(6) . ?
C22 C23 1.485(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.397(6) . ?
C25 C26 1.377(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.395(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.387(6) . ?
C27 H27A 0.9300 . ?
C28 H28A 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 In1 N3 161.35(12) . . ?
N7 In1 N4 94.94(12) . . ?
N3 In1 N4 70.99(12) . . ?
N7 In1 N8 71.28(12) . . ?
N3 In1 N8 93.88(12) . . ?
N4 In1 N8 80.94(12) . . ?
N7 In1 S1 114.30(9) . . ?
N3 In1 S1 77.84(9) . . ?
N4 In1 S1 148.48(9) . . ?
N8 In1 S1 96.92(9) . . ?
N7 In1 S2 77.97(9) . . ?
N3 In1 S2 114.38(9) . . ?
N4 In1 S2 94.47(9) . . ?
N8 In1 S2 148.31(9) . . ?
S1 In1 S2 102.61(5) . . ?
C7 S1 In1 96.70(15) . . ?
C21 S2 In1 96.09(15) . . ?
C7 N1 C6 132.1(4) . . ?
C7 N1 H1A 113.9 . . ?
C6 N1 H1A 113.9 . . ?
C7 N2 N3 114.0(3) . . ?
C8 N3 N2 118.3(3) . . ?
C8 N3 In1 119.8(3) . . ?
N2 N3 In1 121.9(2) . . ?
C14 N4 C10 119.6(4) . . ?
C14 N4 In1 123.5(3) . . ?
C10 N4 In1 116.8(3) . . ?
C21 N5 C20 130.9(4) . . ?
C21 N5 H5B 114.5 . . ?
C20 N5 H5B 114.5 . . ?
C21 N6 N7 114.5(3) . . ?
C22 N7 N6 117.8(4) . . ?
C22 N7 In1 120.4(3) . . ?
N6 N7 In1 121.8(3) . . ?
C28 N8 C24 119.4(4) . . ?
C28 N8 In1 125.2(3) . . ?
C24 N8 In1 115.1(3) . . ?
O1 N9 O2 155.1(12) . . ?
O1 N9 O3 105.3(10) . . ?
O2 N9 O3 92.1(8) . . ?
C2 C1 C6 120.6(5) . . ?
C2 C1 H1B 119.7 . . ?
C6 C1 H1B 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 N1 116.3(4) . . ?
C5 C6 N1 124.6(4) . . ?
N2 C7 N1 118.3(4) . . ?
N2 C7 S1 129.1(3) . . ?
N1 C7 S1 112.6(3) . . ?
N3 C8 C10 115.8(4) . . ?
N3 C8 C9 123.3(4) . . ?
C10 C8 C9 120.9(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 119.6(4) . . ?
N4 C10 C8 116.6(4) . . ?
C11 C10 C8 123.8(4) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 118.6(5) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
N4 C14 C13 122.4(4) . . ?
N4 C14 H14A 118.8 . . ?
C13 C14 H14A 118.8 . . ?
C16 C15 C20 118.8(5) . . ?
C16 C15 H15A 120.6 . . ?
C20 C15 H15A 120.6 . . ?
C17 C16 C15 121.5(5) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 N5 126.2(4) . . ?
C19 C20 C15 119.4(4) . . ?
N5 C20 C15 114.4(4) . . ?
N6 C21 N5 118.3(4) . . ?
N6 C21 S2 128.9(3) . . ?
N5 C21 S2 112.8(3) . . ?
N7 C22 C24 115.9(4) . . ?
N7 C22 C23 122.4(4) . . ?
C24 C22 C23 121.7(4) . . ?
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 . . ?
N8 C24 C25 120.8(4) . . ?
N8 C24 C22 117.1(4) . . ?
C25 C24 C22 122.1(4) . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26A 120.3 . . ?
C27 C26 H26A 120.3 . . ?
C28 C27 C26 118.0(5) . . ?
C28 C27 H27A 121.0 . . ?
C26 C27 H27A 121.0 . . ?
N8 C28 C27 122.9(4) . . ?
N8 C28 H28A 118.6 . . ?
C27 C28 H28A 118.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.86 2.06 2.880(7) 158.8 3_545
N5 H5B O1 0.86 2.23 3.037(8) 156.9 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.090
