# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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data_C3
_database_code_depnum_ccdc_archive 'CCDC 1488960'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2016-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H30 Ga N8 S2, 2(C H4 O), N O3'
_chemical_formula_sum            'C32 H38 Ga N9 O5 S2'
_chemical_formula_weight         762.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   18.466(3)
_cell_length_b                   8.9272(14)
_cell_length_c                   21.798(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.344(3)
_cell_angle_gamma                90
_cell_volume                     3583.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.607
_cell_measurement_theta_min      2.466
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32356
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         1.394
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6054
_reflns_number_total             7310
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C3(H3), C17(H17), C19(H19), C11(H11), C26(H26), C30(H30),
 C27(H27), C1(H1), C18(H18), C16(H16), C29(H29), C13(H13), C15(H15), C14(H14),
 C28(H28), C12(H12)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C31(H31A,H31B,H31C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.01951(2) 0.47173(3) 0.21299(2) 0.03026(11) Uani 1 1 d . . . . .
S1 S 0.04579(3) 0.71974(7) 0.24596(3) 0.04271(18) Uani 1 1 d . . . . .
S2 S 0.05876(4) 0.34153(9) 0.30405(3) 0.04547(18) Uani 1 1 d . . . . .
N2 N 0.11578(10) 0.4951(2) 0.17282(9) 0.0290(4) Uani 1 1 d . . . . .
N6 N -0.08039(10) 0.4367(2) 0.24392(9) 0.0309(4) Uani 1 1 d . . . . .
N1 N 0.02506(10) 0.2733(2) 0.16183(9) 0.0320(4) Uani 1 1 d . . . . .
N7 N -0.09009(11) 0.3552(2) 0.29496(9) 0.0369(5) Uani 1 1 d . . . . .
C21 C -0.13725(13) 0.4858(3) 0.21047(11) 0.0318(5) Uani 1 1 d . . . . .
N3 N 0.15863(10) 0.6175(2) 0.18183(9) 0.0343(4) Uani 1 1 d . . . . .
C6 C 0.13785(12) 0.3836(3) 0.14038(10) 0.0298(5) Uani 1 1 d . . . . .
C20 C -0.11994(13) 0.5622(3) 0.15315(11) 0.0321(5) Uani 1 1 d . . . . .
C7 C 0.12920(13) 0.7271(3) 0.21423(11) 0.0331(5) Uani 1 1 d . . . . .
C25 C -0.21262(13) 0.4649(3) 0.22708(12) 0.0367(6) Uani 1 1 d . . . . .
N5 N -0.05016(11) 0.5549(2) 0.13982(9) 0.0317(4) Uani 1 1 d . . . . .
C4 C 0.09910(14) 0.1293(3) 0.09891(11) 0.0357(5) Uani 1 1 d . . . . .
H4 H 0.1415 0.1191 0.0788 0.043 Uiso 1 1 calc R . . . .
C5 C 0.08710(12) 0.2569(2) 0.13313(10) 0.0288(5) Uani 1 1 d . . . . .
N4 N 0.16985(12) 0.8506(2) 0.22280(10) 0.0413(5) Uani 1 1 d . . . . .
C2 C -0.01505(16) 0.0359(3) 0.12485(14) 0.0482(7) Uani 1 1 d . . . . .
H2 H -0.0505 -0.0383 0.1228 0.058 Uiso 1 1 calc R . . . .
C3 C 0.04710(17) 0.0175(3) 0.09508(13) 0.0438(6) Uani 1 1 d . . . . .
H3 H 0.0542 -0.0691 0.0726 0.053 Uiso 1 1 calc R . . . .
N8 N -0.03784(14) 0.2218(3) 0.37443(11) 0.0552(6) Uani 1 1 d . . . . .
C10 C 0.20831(13) 0.3815(3) 0.11246(11) 0.0358(5) Uani 1 1 d . . . . .
C17 C -0.07749(17) 0.6914(3) 0.04777(13) 0.0500(7) Uani 1 1 d . . . . .
H17 H -0.0623 0.7322 0.0117 0.060 Uiso 1 1 calc R . . . .
C19 C -0.17062(14) 0.6400(3) 0.11515(13) 0.0457(6) Uani 1 1 d . . . . .
H19 H -0.2185 0.6487 0.1252 0.055 Uiso 1 1 calc R . . . .
C11 C 0.25921(14) 0.2716(3) 0.12955(13) 0.0493(7) Uani 1 1 d . . . . .
H11 H 0.2483 0.1998 0.1584 0.059 Uiso 1 1 calc R . . . .
C22 C -0.02881(14) 0.3057(3) 0.32398(11) 0.0388(6) Uani 1 1 d . . . . .
C26 C -0.23234(15) 0.5054(3) 0.28531(14) 0.0444(6) Uani 1 1 d . . . . .
H26 H -0.1978 0.5451 0.3141 0.053 Uiso 1 1 calc R . . . .
C30 C -0.26402(15) 0.4028(3) 0.18543(13) 0.0489(7) Uani 1 1 d . . . . .
H30 H -0.2513 0.3745 0.1466 0.059 Uiso 1 1 calc R . . . .
C27 C -0.30332(17) 0.4866(4) 0.30040(16) 0.0566(8) Uani 1 1 d . . . . .
H27 H -0.3168 0.5169 0.3387 0.068 Uiso 1 1 calc R . . . .
C1 C -0.02450(14) 0.1639(3) 0.15750(13) 0.0431(6) Uani 1 1 d . . . . .
H1 H -0.0669 0.1754 0.1774 0.052 Uiso 1 1 calc R . . . .
C18 C -0.14832(16) 0.7045(3) 0.06207(13) 0.0529(7) Uani 1 1 d . . . . .
H18 H -0.1815 0.7569 0.0360 0.063 Uiso 1 1 calc R . . . .
C9 C 0.14627(18) 0.9816(3) 0.25611(14) 0.0501(7) Uani 1 1 d . . . . .
H9A H 0.1275 1.0558 0.2273 0.075 Uiso 1 1 calc GR . . . .
H9B H 0.1868 1.0223 0.2808 0.075 Uiso 1 1 calc GR . . . .
H9C H 0.1090 0.9527 0.2822 0.075 Uiso 1 1 calc GR . . . .
C16 C -0.02941(14) 0.6161(3) 0.08831(11) 0.0408(6) Uani 1 1 d . . . . .
H16 H 0.0189 0.6078 0.0794 0.049 Uiso 1 1 calc R . . . .
C8 C 0.23953(16) 0.8619(3) 0.19605(17) 0.0589(8) Uani 1 1 d . . . . .
H8A H 0.2695 0.7784 0.2093 0.088 Uiso 1 1 calc GR . . . .
H8B H 0.2631 0.9535 0.2092 0.088 Uiso 1 1 calc GR . . . .
H8C H 0.2319 0.8612 0.1520 0.088 Uiso 1 1 calc GR . . . .
C29 C -0.33471(16) 0.3826(4) 0.20142(17) 0.0618(9) Uani 1 1 d . . . . .
H29 H -0.3693 0.3412 0.1731 0.074 Uiso 1 1 calc R . . . .
C13 C 0.34100(18) 0.3721(5) 0.06199(18) 0.0747(12) Uani 1 1 d . . . . .
H13 H 0.3857 0.3692 0.0451 0.090 Uiso 1 1 calc R . . . .
C15 C 0.22458(19) 0.4875(4) 0.06967(15) 0.0551(8) Uani 1 1 d . . . . .
H15 H 0.1914 0.5625 0.0579 0.066 Uiso 1 1 calc R . . . .
C14 C 0.2923(2) 0.4806(5) 0.04399(18) 0.0783(12) Uani 1 1 d . . . . .
H14 H 0.3037 0.5505 0.0146 0.094 Uiso 1 1 calc R . . . .
C31 C -0.0283(3) 0.6529(8) 0.4122(3) 0.129(2) Uani 1 1 d . . . . .
H31A H -0.0614 0.5963 0.3852 0.193 Uiso 1 1 calc GR . . . .
H31B H -0.0098 0.5904 0.4456 0.193 Uiso 1 1 calc GR . . . .
H31C H 0.0112 0.6878 0.3898 0.193 Uiso 1 1 calc GR . . . .
C28 C -0.35374(16) 0.4232(4) 0.25871(16) 0.0589(8) Uani 1 1 d . . . . .
H28 H -0.4010 0.4078 0.2694 0.071 Uiso 1 1 calc R . . . .
O1 O -0.07874(17) 0.2787(4) 0.01259(16) 0.1018(10) Uani 1 1 d . . . . .
O3 O -0.16871(18) 0.2640(4) 0.06838(15) 0.1076(11) Uani 1 1 d . . . . .
N9 N -0.13311(16) 0.2174(4) 0.02797(13) 0.0644(7) Uani 1 1 d . . . . .
C12 C 0.32503(17) 0.2672(5) 0.10468(17) 0.0684(10) Uani 1 1 d . . . . .
H12 H 0.3587 0.1934 0.1167 0.082 Uiso 1 1 calc R . . . .
C23 C 0.0217(2) 0.1470(5) 0.40846(17) 0.0812(12) Uani 1 1 d . . . . .
H23A H 0.0535 0.1043 0.3803 0.122 Uiso 1 1 calc GR . . . .
H23B H 0.0031 0.0689 0.4332 0.122 Uiso 1 1 calc GR . . . .
H23C H 0.0482 0.2179 0.4346 0.122 Uiso 1 1 calc GR . . . .
O4 O -0.0641(2) 0.7738(4) 0.43507(18) 0.1229(12) Uani 1 1 d . . . . .
H4A H -0.1054 0.7489 0.4420 0.184 Uiso 1 1 calc GR . . . .
C24 C -0.1098(2) 0.1995(5) 0.39538(17) 0.0771(11) Uani 1 1 d . . . . .
H24A H -0.1227 0.2843 0.4194 0.116 Uiso 1 1 calc GR . . . .
H24B H -0.1100 0.1107 0.4202 0.116 Uiso 1 1 calc GR . . . .
H24C H -0.1443 0.1888 0.3605 0.116 Uiso 1 1 calc GR . . . .
O5 O 0.19019(19) 0.3584(6) 0.5402(2) 0.1395(15) Uani 1 1 d . . . . .
H5 H 0.2337 0.3467 0.5495 0.209 Uiso 1 1 calc GR . . . .
O2 O -0.1528(2) 0.1011(6) 0.0042(3) 0.182(3) Uani 1 1 d . . . . .
C32 C 0.1812(4) 0.4533(8) 0.4912(4) 0.165(3) Uani 1 1 d . . . . .
H32A H 0.1736 0.3961 0.4539 0.247 Uiso 1 1 calc GR . . . .
H32B H 0.2238 0.5143 0.4893 0.247 Uiso 1 1 calc GR . . . .
H32C H 0.1398 0.5163 0.4957 0.247 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 S1 2.3666(8) . ?
Ga1 S2 2.3660(7) . ?
Ga1 N2 2.051(2) . ?
Ga1 N6 2.036(2) . ?
Ga1 N1 2.0997(19) . ?
Ga1 N5 2.1071(19) . ?
S1 C7 1.737(3) . ?
S2 C22 1.736(3) . ?
N2 N3 1.355(3) . ?
N2 C6 1.304(3) . ?
N6 N7 1.353(3) . ?
N6 C21 1.308(3) . ?
N1 C5 1.354(3) . ?
N1 C1 1.337(3) . ?
N7 C22 1.329(3) . ?
C21 C20 1.480(3) . ?
C21 C25 1.476(3) . ?
N3 C7 1.345(3) . ?
C6 C5 1.470(3) . ?
C6 C10 1.478(3) . ?
C20 N5 1.344(3) . ?
C20 C19 1.388(3) . ?
C7 N4 1.339(3) . ?
C25 C26 1.394(4) . ?
C25 C30 1.379(4) . ?
N5 C16 1.331(3) . ?
C4 C5 1.389(3) . ?
C4 C3 1.383(4) . ?
N4 C9 1.460(3) . ?
N4 C8 1.456(4) . ?
C2 C3 1.370(4) . ?
C2 C1 1.365(4) . ?
N8 C22 1.351(3) . ?
N8 C23 1.443(4) . ?
N8 C24 1.451(4) . ?
C10 C11 1.389(4) . ?
C10 C15 1.378(4) . ?
C17 C18 1.372(4) . ?
C17 C16 1.379(4) . ?
C19 C18 1.382(4) . ?
C11 C12 1.368(4) . ?
C26 C27 1.386(4) . ?
C30 C29 1.388(4) . ?
C27 C28 1.373(5) . ?
C29 C28 1.372(5) . ?
C13 C14 1.359(6) . ?
C13 C12 1.368(6) . ?
C15 C14 1.410(5) . ?
C31 O4 1.378(6) . ?
O1 N9 1.213(4) . ?
O3 N9 1.212(4) . ?
N9 O2 1.204(4) . ?
O5 C32 1.363(7) . ?

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
S2 Ga1 S1 99.33(3) . . ?
N2 Ga1 S1 82.53(5) . . ?
N2 Ga1 S2 100.83(6) . . ?
N2 Ga1 N1 77.31(7) . . ?
N2 Ga1 N5 98.06(8) . . ?
N6 Ga1 S1 102.31(6) . . ?
N6 Ga1 S2 82.79(6) . . ?
N6 Ga1 N2 173.51(7) . . ?
N6 Ga1 N1 97.38(8) . . ?
N6 Ga1 N5 77.77(8) . . ?
N1 Ga1 S1 158.95(6) . . ?
N1 Ga1 S2 90.40(6) . . ?
N1 Ga1 N5 86.95(7) . . ?
N5 Ga1 S1 89.98(6) . . ?
N5 Ga1 S2 159.86(6) . . ?
C7 S1 Ga1 94.71(8) . . ?
C22 S2 Ga1 93.93(8) . . ?
N3 N2 Ga1 122.39(15) . . ?
C6 N2 Ga1 118.06(15) . . ?
C6 N2 N3 119.4(2) . . ?
N7 N6 Ga1 122.32(15) . . ?
C21 N6 Ga1 118.26(16) . . ?
C21 N6 N7 119.2(2) . . ?
C5 N1 Ga1 114.45(15) . . ?
C1 N1 Ga1 126.38(17) . . ?
C1 N1 C5 119.1(2) . . ?
C22 N7 N6 114.2(2) . . ?
N6 C21 C20 114.2(2) . . ?
N6 C21 C25 123.6(2) . . ?
C25 C21 C20 122.2(2) . . ?
C7 N3 N2 114.09(19) . . ?
N2 C6 C5 115.0(2) . . ?
N2 C6 C10 123.6(2) . . ?
C5 C6 C10 121.3(2) . . ?
N5 C20 C21 115.6(2) . . ?
N5 C20 C19 120.6(2) . . ?
C19 C20 C21 123.8(2) . . ?
N3 C7 S1 125.97(18) . . ?
N4 C7 S1 118.71(19) . . ?
N4 C7 N3 115.3(2) . . ?
C26 C25 C21 120.4(2) . . ?
C30 C25 C21 120.3(2) . . ?
C30 C25 C26 119.3(2) . . ?
C20 N5 Ga1 113.19(15) . . ?
C16 N5 Ga1 125.80(17) . . ?
C16 N5 C20 120.3(2) . . ?
C3 C4 C5 119.1(2) . . ?
N1 C5 C6 114.94(19) . . ?
N1 C5 C4 120.8(2) . . ?
C4 C5 C6 124.2(2) . . ?
C7 N4 C9 122.9(2) . . ?
C7 N4 C8 120.3(2) . . ?
C8 N4 C9 116.7(2) . . ?
C1 C2 C3 119.5(3) . . ?
C2 C3 C4 119.2(2) . . ?
C22 N8 C23 122.6(3) . . ?
C22 N8 C24 120.3(3) . . ?
C23 N8 C24 117.1(3) . . ?
C11 C10 C6 119.8(2) . . ?
C15 C10 C6 120.9(2) . . ?
C15 C10 C11 119.3(3) . . ?
C18 C17 C16 118.3(3) . . ?
C18 C19 C20 118.5(3) . . ?
C12 C11 C10 121.1(3) . . ?
N7 C22 S2 126.52(19) . . ?
N7 C22 N8 114.7(2) . . ?
N8 C22 S2 118.7(2) . . ?
C27 C26 C25 120.1(3) . . ?
C25 C30 C29 120.0(3) . . ?
C28 C27 C26 119.9(3) . . ?
N1 C1 C2 122.3(2) . . ?
C17 C18 C19 120.3(2) . . ?
N5 C16 C17 121.9(2) . . ?
C28 C29 C30 120.3(3) . . ?
C14 C13 C12 120.8(3) . . ?
C10 C15 C14 118.9(3) . . ?
C13 C14 C15 120.3(4) . . ?
C29 C28 C27 120.3(3) . . ?
O3 N9 O1 123.5(4) . . ?
O2 N9 O1 119.9(4) . . ?
O2 N9 O3 116.5(4) . . ?
C13 C12 C11 119.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C1
_database_code_depnum_ccdc_archive 'CCDC 1488962'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2016-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H24 Ga N8 S2, N O3, H2 O, 0.25(H O)'
_chemical_formula_sum            'C26 H26.50 Ga N9 O4.25 S2'
_chemical_formula_weight         666.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   13.263(4)
_cell_length_b                   11.598(4)
_cell_length_c                   18.773(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.273(5)
_cell_angle_gamma                90
_cell_volume                     2879.8(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34268
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.666
_diffrn_reflns_theta_min         1.540
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5083
_reflns_number_total             6032
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: O5(0.25) H5(0.25)
3.a Free rotating group:
 O4(H4C), O5(H5)
3.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N3(H3), C1(H1), C26(H26), C17(H17), C2(H2), C16(H16), C25(H25),
 C14(H14), C15(H15), C4(H4), C22(H22), C9(H9), C3(H3A), C13(H13), C23(H23),
 C24(H24), C11(H11), C10(H10), C12(H12)
3.c X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N8(H8A,H8B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.84866(2) 0.33173(2) 0.03570(2) 0.02939(11) Uani 1 1 d . . . . .
S2 S 1.01863(4) 0.36641(5) 0.01433(3) 0.03744(15) Uani 1 1 d . . . . .
S3 S 0.83229(5) 0.47217(5) 0.12602(3) 0.03784(15) Uani 1 1 d . . . . .
N7 N 1.01309(14) 0.16462(15) 0.09076(10) 0.0337(4) Uani 1 1 d . . . . .
H7 H 1.0401 0.1049 0.1116 0.040 Uiso 1 1 calc R . . . .
N6 N 0.91224(13) 0.18845(14) 0.08864(9) 0.0294(4) Uani 1 1 d . . . . .
N2 N 0.75700(13) 0.44745(15) -0.02351(9) 0.0302(4) Uani 1 1 d . . . . .
N3 N 0.71981(13) 0.54498(15) 0.00562(9) 0.0332(4) Uani 1 1 d . . . . .
H3 H 0.6812 0.5931 -0.0182 0.040 Uiso 1 1 calc R . . . .
C18 C 0.74389(16) 0.15055(18) 0.11156(11) 0.0304(4) Uani 1 1 d . . . . .
N4 N 0.71165(17) 0.64977(18) 0.10651(12) 0.0474(5) Uani 1 1 d . . . . .
H4A H 0.6712 0.6960 0.0827 0.057 Uiso 1 1 calc R . . . .
H4B H 0.7281 0.6625 0.1510 0.057 Uiso 1 1 calc R . . . .
C19 C 0.85196(15) 0.11928(17) 0.11925(11) 0.0295(4) Uani 1 1 d . . . . .
N5 N 0.72048(13) 0.24334(16) 0.07050(9) 0.0333(4) Uani 1 1 d . . . . .
N1 N 0.82350(13) 0.24714(15) -0.06332(9) 0.0329(4) Uani 1 1 d . . . . .
C1 C 0.86401(18) 0.1462(2) -0.08206(13) 0.0407(5) Uani 1 1 d . . . . .
H1 H 0.9036 0.1049 -0.0480 0.049 Uiso 1 1 calc R . . . .
N9 N 0.65301(17) 0.0033(2) -0.08339(15) 0.0536(6) Uani 1 1 d . . . . .
C26 C 0.91243(18) 0.0217(2) 0.23276(13) 0.0415(5) Uani 1 1 d . . . . .
H26 H 0.9149 0.0930 0.2555 0.050 Uiso 1 1 calc R . . . .
N8 N 1.16525(14) 0.22655(19) 0.05734(11) 0.0452(5) Uani 1 1 d . . . . .
H8A H 1.1927 0.1672 0.0783 0.054 Uiso 1 1 calc R . . . .
H8B H 1.2019 0.2753 0.0364 0.054 Uiso 1 1 calc R . . . .
C17 C 0.67038(17) 0.0898(2) 0.14444(12) 0.0375(5) Uani 1 1 d . . . . .
H17 H 0.6876 0.0259 0.1727 0.045 Uiso 1 1 calc R . . . .
C6 C 0.72542(16) 0.41827(18) -0.08810(11) 0.0319(4) Uani 1 1 d . . . . .
C2 C 0.84875(19) 0.1021(2) -0.14986(14) 0.0456(6) Uani 1 1 d . . . . .
H2 H 0.8779 0.0324 -0.1615 0.055 Uiso 1 1 calc R . . . .
C21 C 0.88453(15) 0.01437(18) 0.16000(11) 0.0317(4) Uani 1 1 d . . . . .
C16 C 0.57072(17) 0.1258(2) 0.13442(13) 0.0434(5) Uani 1 1 d . . . . .
H16 H 0.5202 0.0867 0.1563 0.052 Uiso 1 1 calc R . . . .
C20 C 1.06542(15) 0.24308(18) 0.05742(11) 0.0311(4) Uani 1 1 d . . . . .
C5 C 0.76584(16) 0.30731(19) -0.11279(11) 0.0330(5) Uani 1 1 d . . . . .
C25 C 0.9367(2) -0.0785(3) 0.27153(15) 0.0574(8) Uani 1 1 d . . . . .
H25 H 0.9538 -0.0738 0.3204 0.069 Uiso 1 1 calc R . . . .
C8 C 0.65231(18) 0.4849(2) -0.13536(11) 0.0377(5) Uani 1 1 d . . . . .
C14 C 0.62365(17) 0.2771(2) 0.06055(13) 0.0409(5) Uani 1 1 d . . . . .
H14 H 0.6077 0.3408 0.0318 0.049 Uiso 1 1 calc R . . . .
C15 C 0.54717(17) 0.2197(2) 0.09189(13) 0.0438(6) Uani 1 1 d . . . . .
H15 H 0.4805 0.2444 0.0843 0.053 Uiso 1 1 calc R . . . .
C7 C 0.74899(16) 0.55835(19) 0.07442(11) 0.0325(4) Uani 1 1 d . . . . .
O1 O 0.60246(19) 0.0866(2) -0.10282(19) 0.0972(9) Uani 1 1 d . . . . .
C4 C 0.7472(2) 0.2671(2) -0.18205(12) 0.0441(6) Uani 1 1 d . . . . .
H4 H 0.7071 0.3091 -0.2155 0.053 Uiso 1 1 calc R . . . .
O2 O 0.67296(17) -0.0704(2) -0.12661(14) 0.0791(7) Uani 1 1 d . . . . .
O4 O 0.4134(2) 0.1656(2) -0.06197(16) 0.0793(7) Uani 1 1 d . . . . .
H4C H 0.3922 0.1129 -0.0355 0.119 Uiso 1 1 d G . . . .
C22 C 0.8840(2) -0.0928(2) 0.12675(14) 0.0450(6) Uani 1 1 d . . . . .
H22 H 0.8661 -0.0989 0.0781 0.054 Uiso 1 1 calc R . . . .
C9 C 0.6812(2) 0.5852(2) -0.16718(13) 0.0492(6) Uani 1 1 d . . . . .
H9 H 0.7460 0.6142 -0.1571 0.059 Uiso 1 1 calc R . . . .
C3 C 0.7898(2) 0.1625(2) -0.20036(14) 0.0501(6) Uani 1 1 d . . . . .
H3A H 0.7784 0.1336 -0.2465 0.060 Uiso 1 1 calc R . . . .
C13 C 0.5554(2) 0.4429(3) -0.15073(17) 0.0627(8) Uani 1 1 d . . . . .
H13 H 0.5355 0.3747 -0.1297 0.075 Uiso 1 1 calc R . . . .
C23 C 0.9103(2) -0.1905(2) 0.16645(19) 0.0585(8) Uani 1 1 d . . . . .
H23 H 0.9107 -0.2621 0.1441 0.070 Uiso 1 1 calc R . . . .
C24 C 0.9356(2) -0.1823(3) 0.23861(19) 0.0601(8) Uani 1 1 d . . . . .
H24 H 0.9521 -0.2484 0.2650 0.072 Uiso 1 1 calc R . . . .
C11 C 0.5182(3) 0.6013(4) -0.22942(17) 0.0787(11) Uani 1 1 d . . . . .
H11 H 0.4734 0.6400 -0.2615 0.094 Uiso 1 1 calc R . . . .
C10 C 0.6128(3) 0.6433(3) -0.21473(17) 0.0699(9) Uani 1 1 d . . . . .
H10 H 0.6323 0.7110 -0.2364 0.084 Uiso 1 1 calc R . . . .
C12 C 0.4881(3) 0.5021(4) -0.1973(2) 0.0800(11) Uani 1 1 d . . . . .
H12 H 0.4226 0.4747 -0.2069 0.096 Uiso 1 1 calc R . . . .
O5 O 0.7566(11) 0.6413(10) 0.2631(5) 0.094(3) Uani 0.25 1 d . . P . .
H5 H 0.7204 0.5923 0.2832 0.141 Uiso 0.25 1 d G . P . .
O3 O 0.6894(3) -0.0070(3) -0.02134(15) 0.1081(11) Uani 1 1 d . . . . .
H4D H 0.472(4) 0.133(4) -0.074(2) 0.119(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 S2 2.3536(9) . ?
Ga1 S3 2.3728(8) . ?
Ga1 N6 2.0822(17) . ?
Ga1 N2 2.0769(17) . ?
Ga1 N5 2.1292(18) . ?
Ga1 N1 2.1065(18) . ?
S2 C20 1.735(2) . ?
S3 C7 1.732(2) . ?
N7 N6 1.364(2) . ?
N7 C20 1.329(3) . ?
N6 C19 1.297(3) . ?
N2 N3 1.365(2) . ?
N2 C6 1.298(3) . ?
N3 C7 1.330(3) . ?
C18 C19 1.475(3) . ?
C18 N5 1.347(3) . ?
C18 C17 1.385(3) . ?
N4 C7 1.333(3) . ?
C19 C21 1.484(3) . ?
N5 C14 1.342(3) . ?
N1 C1 1.346(3) . ?
N1 C5 1.352(3) . ?
C1 C2 1.372(3) . ?
N9 O1 1.217(3) . ?
N9 O2 1.221(3) . ?
N9 O3 1.233(4) . ?
C26 C21 1.391(3) . ?
C26 C25 1.396(4) . ?
N8 C20 1.338(3) . ?
C17 C16 1.386(3) . ?
C6 C5 1.482(3) . ?
C6 C8 1.482(3) . ?
C2 C3 1.375(4) . ?
C21 C22 1.391(3) . ?
C16 C15 1.373(4) . ?
C5 C4 1.386(3) . ?
C25 C24 1.353(5) . ?
C8 C9 1.375(3) . ?
C8 C13 1.385(4) . ?
C14 C15 1.381(3) . ?
C4 C3 1.393(4) . ?
C22 C23 1.387(4) . ?
C9 C10 1.398(4) . ?
C13 C12 1.385(4) . ?
C23 C24 1.375(5) . ?
C11 C10 1.355(6) . ?
C11 C12 1.371(6) . ?

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
S2 Ga1 S3 98.30(2) . . ?
N6 Ga1 S2 81.88(5) . . ?
N6 Ga1 S3 105.19(5) . . ?
N6 Ga1 N5 76.91(7) . . ?
N6 Ga1 N1 94.67(7) . . ?
N2 Ga1 S2 109.16(5) . . ?
N2 Ga1 S3 81.83(5) . . ?
N2 Ga1 N6 166.24(7) . . ?
N2 Ga1 N5 91.51(7) . . ?
N2 Ga1 N1 77.33(7) . . ?
N5 Ga1 S2 158.65(5) . . ?
N5 Ga1 S3 89.63(5) . . ?
N1 Ga1 S2 91.14(5) . . ?
N1 Ga1 S3 158.98(5) . . ?
N1 Ga1 N5 88.22(7) . . ?
C20 S2 Ga1 95.37(7) . . ?
C7 S3 Ga1 94.87(8) . . ?
C20 N7 N6 113.15(17) . . ?
N7 N6 Ga1 122.49(12) . . ?
C19 N6 Ga1 117.66(14) . . ?
C19 N6 N7 119.84(17) . . ?
N3 N2 Ga1 122.40(13) . . ?
C6 N2 Ga1 117.83(14) . . ?
C6 N2 N3 119.30(18) . . ?
C7 N3 N2 113.47(17) . . ?
N5 C18 C19 115.68(18) . . ?
N5 C18 C17 121.5(2) . . ?
C17 C18 C19 122.9(2) . . ?
N6 C19 C18 115.55(18) . . ?
N6 C19 C21 124.77(19) . . ?
C18 C19 C21 119.68(17) . . ?
C18 N5 Ga1 113.90(14) . . ?
C14 N5 Ga1 126.46(16) . . ?
C14 N5 C18 119.36(19) . . ?
C1 N1 Ga1 126.57(16) . . ?
C1 N1 C5 119.07(19) . . ?
C5 N1 Ga1 114.20(14) . . ?
N1 C1 C2 122.1(2) . . ?
O1 N9 O2 119.9(3) . . ?
O1 N9 O3 121.9(3) . . ?
O2 N9 O3 118.1(3) . . ?
C21 C26 C25 119.7(2) . . ?
C18 C17 C16 118.8(2) . . ?
N2 C6 C5 114.81(18) . . ?
N2 C6 C8 125.06(19) . . ?
C5 C6 C8 120.10(18) . . ?
C1 C2 C3 119.2(2) . . ?
C26 C21 C19 120.1(2) . . ?
C26 C21 C22 119.2(2) . . ?
C22 C21 C19 120.6(2) . . ?
C15 C16 C17 119.4(2) . . ?
N7 C20 S2 127.06(16) . . ?
N7 C20 N8 117.00(19) . . ?
N8 C20 S2 115.94(16) . . ?
N1 C5 C6 115.65(18) . . ?
N1 C5 C4 121.5(2) . . ?
C4 C5 C6 122.8(2) . . ?
C24 C25 C26 120.5(3) . . ?
C9 C8 C6 120.7(2) . . ?
C9 C8 C13 119.4(2) . . ?
C13 C8 C6 119.8(2) . . ?
N5 C14 C15 121.7(2) . . ?
C16 C15 C14 119.2(2) . . ?
N3 C7 S3 127.13(17) . . ?
N3 C7 N4 116.2(2) . . ?
N4 C7 S3 116.70(17) . . ?
C5 C4 C3 118.5(2) . . ?
C23 C22 C21 119.8(2) . . ?
C8 C9 C10 119.8(3) . . ?
C2 C3 C4 119.6(2) . . ?
C8 C13 C12 120.1(3) . . ?
C24 C23 C22 120.4(3) . . ?
C25 C24 C23 120.4(2) . . ?
C10 C11 C12 120.5(3) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C12 C13 119.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C2
_database_code_depnum_ccdc_archive 'CCDC 1488961'
_audit_update_record             
;
2018-04-26 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 Ga N8 S2, N O3'
_chemical_formula_sum            'C38 H30 Ga N9 O3 S2'
_chemical_formula_weight         794.55

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'

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

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

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

_cell_length_a                   10.891(4)
_cell_length_b                   12.977(4)
_cell_length_c                   14.074(5)
_cell_angle_alpha                91.872(6)
_cell_angle_beta                 97.259(5)
_cell_angle_gamma                109.477(5)
_cell_volume                     1854.4(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4607
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.30

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.905
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20562
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.463
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7248
_reflns_number_gt                4679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1236P)²+0.5725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7248
_refine_ls_number_parameters     514
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.62623(4) 0.77389(4) 0.77603(4) 0.0529(2) Uani 1 1 d . . . . .
S1 S 0.75270(12) 0.66161(11) 0.81118(10) 0.0704(4) Uani 1 1 d . . . . .
S2 S 0.74737(13) 0.88416(12) 0.66636(9) 0.0720(4) Uani 1 1 d . . . . .
O1 O 0.9714(7) 0.5112(6) 0.8074(5) 0.085(2) Uani 0.5 1 d D U P A -1
O2 O 0.8770(7) 0.4507(7) 0.9266(7) 0.114(3) Uani 0.5 1 d D U P A -1
O3 O 1.0886(7) 0.5390(7) 0.9494(7) 0.119(3) Uani 0.5 1 d D U P A -1
O4 O 0.9416(17) 1.0331(14) 0.4733(11) 0.169(5) Uani 0.5 1 d D U P B -1
O5 O 1.0910(11) 1.0262(10) 0.5923(6) 0.130(3) Uani 0.5 1 d D U P B -1
O6 O 1.0441(11) 0.9126(7) 0.4663(5) 0.101(3) Uani 0.5 1 d D U P B -1
N1 N 0.4603(3) 0.8195(3) 0.7271(3) 0.0562(9) Uani 1 1 d . . . . .
N2 N 0.5006(3) 0.6350(3) 0.6968(3) 0.0490(8) Uani 1 1 d . . . . .
N3 N 0.5286(3) 0.5401(3) 0.6899(3) 0.0494(8) Uani 1 1 d . . . . .
N4 N 0.6861(4) 0.4609(3) 0.7343(3) 0.0579(10) Uani 1 1 d . . . . .
H4 H 0.758444 0.468497 0.771073 0.070 Uiso 1 1 calc R U . . .
N5 N 0.5382(3) 0.7340(3) 0.9058(3) 0.0549(9) Uani 1 1 d . . . . .
N6 N 0.7178(3) 0.9112(3) 0.8676(3) 0.0480(8) Uani 1 1 d . . . . .
N7 N 0.8091(3) 1.0003(3) 0.8415(2) 0.0504(9) Uani 1 1 d . . . . .
N8 N 0.9244(4) 1.0774(3) 0.7221(3) 0.0654(11) Uani 1 1 d . . . . .
H8 H 0.927049 1.075739 0.661305 0.078 Uiso 1 1 calc R U . . .
N9 N 0.9767(7) 0.4998(6) 0.8900(6) 0.072(2) Uani 0.5 1 d D U P A -1
N10 N 1.0217(15) 0.9898(12) 0.5104(8) 0.103(4) Uani 0.5 1 d D U P B -1
C1 C 0.4508(5) 0.9176(4) 0.7383(4) 0.0738(15) Uani 1 1 d . . . . .
H1 H 0.516259 0.971295 0.779241 0.089 Uiso 1 1 calc R U . . .
C2 C 0.3457(6) 0.9438(5) 0.6908(5) 0.0825(17) Uani 1 1 d . . . . .
H2 H 0.341622 1.013834 0.699861 0.099 Uiso 1 1 calc R U . . .
C3 C 0.2508(6) 0.8663(5) 0.6320(5) 0.0823(17) Uani 1 1 d . . . . .
H3 H 0.180776 0.882270 0.598747 0.099 Uiso 1 1 calc R U . . .
C4 C 0.2586(5) 0.7612(4) 0.6213(4) 0.0691(14) Uani 1 1 d . . . . .
H4A H 0.192538 0.706034 0.582093 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3642(4) 0.7403(4) 0.6689(3) 0.0532(11) Uani 1 1 d . . . . .
C6 C 0.3855(4) 0.6347(3) 0.6568(3) 0.0480(10) Uani 1 1 d . . . . .
C7 C 0.6449(4) 0.5484(4) 0.7394(3) 0.0507(10) Uani 1 1 d . . . . .
C8 C 0.6302(4) 0.3597(4) 0.6788(3) 0.0528(10) Uani 1 1 d . . . . .
C9 C 0.5065(5) 0.3222(4) 0.6254(4) 0.0651(13) Uani 1 1 d . . . . .
H9 H 0.452318 0.364560 0.624446 0.078 Uiso 1 1 calc R U . . .
C10 C 0.4631(7) 0.2211(4) 0.5731(4) 0.0821(16) Uani 1 1 d . . . . .
H10 H 0.379195 0.195509 0.537778 0.099 Uiso 1 1 calc R U . . .
C11 C 0.5419(8) 0.1586(5) 0.5728(5) 0.096(2) Uani 1 1 d . . . . .
H11 H 0.514134 0.092567 0.535110 0.116 Uiso 1 1 calc R U . . .
C12 C 0.6617(8) 0.1944(5) 0.6286(5) 0.099(2) Uani 1 1 d . . . . .
H12 H 0.713933 0.150319 0.631564 0.119 Uiso 1 1 calc R U . . .
C13 C 0.7065(6) 0.2937(4) 0.6801(4) 0.0741(14) Uani 1 1 d . . . . .
H13 H 0.789632 0.317203 0.716570 0.089 Uiso 1 1 calc R U . . .
C14 C 0.2817(4) 0.5371(4) 0.6057(3) 0.0508(10) Uani 1 1 d . . . . .
C15 C 0.1614(5) 0.4976(5) 0.6359(4) 0.0780(15) Uani 1 1 d . . . . .
H15 H 0.143322 0.534006 0.687451 0.094 Uiso 1 1 calc R U . . .
C16 C 0.0652(5) 0.4024(6) 0.5894(6) 0.100(2) Uani 1 1 d . . . . .
H16 H -0.016392 0.375237 0.610384 0.120 Uiso 1 1 calc R U . . .
C17 C 0.0914(6) 0.3495(5) 0.5131(6) 0.100(2) Uani 1 1 d . . . . .
H17 H 0.027522 0.286347 0.482251 0.121 Uiso 1 1 calc R U . . .
C18 C 0.2089(7) 0.3881(5) 0.4824(4) 0.0886(19) Uani 1 1 d . . . . .
H18 H 0.225847 0.351752 0.430301 0.106 Uiso 1 1 calc R U . . .
C19 C 0.3055(5) 0.4823(4) 0.5283(3) 0.0646(13) Uani 1 1 d . . . . .
H19 H 0.386749 0.508511 0.506688 0.078 Uiso 1 1 calc R U . . .
C20 C 0.4473(5) 0.6412(4) 0.9227(4) 0.0676(13) Uani 1 1 d . . . . .
H20 H 0.413477 0.585376 0.873499 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4018(6) 0.6243(5) 1.0080(5) 0.0837(17) Uani 1 1 d . . . . .
H21 H 0.338408 0.558120 1.016966 0.100 Uiso 1 1 calc R U . . .
C22 C 0.4508(6) 0.7066(5) 1.0813(4) 0.0837(17) Uani 1 1 d . . . . .
H22 H 0.418925 0.697794 1.139875 0.100 Uiso 1 1 calc R U . . .
C23 C 0.5481(5) 0.8022(4) 1.0662(4) 0.0694(13) Uani 1 1 d . . . . .
H23 H 0.585120 0.857763 1.115460 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5897(4) 0.8146(3) 0.9775(3) 0.0496(10) Uani 1 1 d . . . . .
C25 C 0.6899(4) 0.9130(3) 0.9544(3) 0.0464(10) Uani 1 1 d . . . . .
C26 C 0.8285(4) 0.9920(4) 0.7515(3) 0.0538(11) Uani 1 1 d . . . . .
C27 C 1.0205(4) 1.1685(4) 0.7775(3) 0.0597(12) Uani 1 1 d . . . . .
C28 C 1.0042(5) 1.2128(4) 0.8640(4) 0.0711(14) Uani 1 1 d . . . . .
H28 H 0.924756 1.185178 0.887900 0.085 Uiso 1 1 calc R U . . .
C29 C 1.1067(6) 1.2979(4) 0.9143(5) 0.0853(17) Uani 1 1 d . . . . .
H29 H 1.096280 1.326658 0.972907 0.102 Uiso 1 1 calc R U . . .
C30 C 1.2230(7) 1.3407(5) 0.8797(6) 0.097(2) Uani 1 1 d . . . . .
H30 H 1.292659 1.396575 0.915305 0.116 Uiso 1 1 calc R U . . .
C31 C 1.2357(6) 1.3014(6) 0.7940(6) 0.105(2) Uani 1 1 d . . . . .
H31 H 1.313636 1.332714 0.768905 0.127 Uiso 1 1 calc R U . . .
C32 C 1.1361(6) 1.2156(5) 0.7418(4) 0.0828(17) Uani 1 1 d . . . . .
H32 H 1.147298 1.189549 0.682344 0.099 Uiso 1 1 calc R U . . .
C33 C 0.7555(4) 1.0090(3) 1.0252(3) 0.0457(9) Uani 1 1 d D . . . .
C34 C 0.8497(6) 1.0127(5) 1.0956(5) 0.091(2) Uani 1 1 d . . . . .
H34 H 0.872442 0.950350 1.105032 0.109 Uiso 1 1 calc R U . . .
C35 C 0.9155(7) 1.1065(6) 1.1558(5) 0.110(3) Uani 1 1 d . . . . .
H35 H 0.982724 1.106469 1.203594 0.132 Uiso 1 1 calc R U . . .
C36 C 0.8842(5) 1.1972(5) 1.1464(4) 0.0791(16) Uani 1 1 d . . . . .
H36 H 0.928646 1.259939 1.187302 0.095 Uiso 1 1 calc R U . . .
C37 C 0.7865(7) 1.1958(5) 1.0763(5) 0.108(2) Uani 1 1 d . . . . .
H37 H 0.762336 1.257813 1.070116 0.130 Uiso 1 1 calc R U . . .
C38 C 0.7226(7) 1.1051(5) 1.0144(5) 0.096(2) Uani 1 1 d D . . . .
H38 H 0.657571 1.106416 0.965227 0.115 Uiso 1 1 calc R U . . .


_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 N6 2.042(3) . ?
Ga1 N2 2.050(3) . ?
Ga1 N1 2.125(4) . ?
Ga1 N5 2.167(4) . ?
Ga1 S1 2.3406(14) . ?
Ga1 S2 2.3603(16) . ?
S1 C7 1.735(4) . ?
S2 C26 1.725(4) . ?
O1 N9 1.173(7) . ?
O2 N9 1.246(7) . ?
O3 N9 1.322(7) . ?
O4 N10 1.258(8) . ?
O5 N10 1.275(8) . ?
O6 N10 1.268(8) . ?
N1 C1 1.317(6) . ?
N1 C5 1.354(5) . ?
N2 C6 1.307(5) . ?
N2 N3 1.366(5) . ?
N3 C7 1.336(5) . ?
N4 C7 1.356(5) . ?
N4 C8 1.409(6) . ?
N5 C20 1.330(6) . ?
N5 C24 1.351(5) . ?
N6 C25 1.298(5) . ?
N6 N7 1.347(5) . ?
N7 C26 1.316(6) . ?
N8 C26 1.363(6) . ?
N8 C27 1.417(6) . ?
C1 C2 1.397(8) . ?
C2 C3 1.342(8) . ?
C3 C4 1.399(7) . ?
C4 C5 1.368(6) . ?
C5 C6 1.473(6) . ?
C6 C14 1.476(6) . ?
C8 C13 1.377(7) . ?
C8 C9 1.378(6) . ?
C9 C10 1.387(7) . ?
C10 C11 1.363(9) . ?
C11 C12 1.359(9) . ?
C12 C13 1.362(8) . ?
C14 C15 1.367(7) . ?
C14 C19 1.379(6) . ?
C15 C16 1.402(8) . ?
C16 C17 1.365(9) . ?
C17 C18 1.342(10) . ?
C18 C19 1.393(7) . ?
C20 C21 1.353(8) . ?
C21 C22 1.378(8) . ?
C22 C23 1.380(7) . ?
C23 C24 1.378(7) . ?
C24 C25 1.454(6) . ?
C25 C33 1.483(5) . ?
C27 C32 1.370(7) . ?
C27 C28 1.387(7) . ?
C28 C29 1.376(7) . ?
C29 C30 1.362(9) . ?
C30 C31 1.336(9) . ?
C31 C32 1.377(8) . ?
C33 C34 1.322(6) . ?
C33 C38 1.415(6) . ?
C34 C35 1.381(8) . ?
C35 C36 1.336(9) . ?
C36 C37 1.352(8) . ?
C37 C38 1.365(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
N6 Ga1 N2 168.13(14) . . ?
N6 Ga1 N1 94.77(14) . . ?
N2 Ga1 N1 77.23(14) . . ?
N6 Ga1 N5 76.18(14) . . ?
N2 Ga1 N5 94.32(14) . . ?
N1 Ga1 N5 85.84(14) . . ?
N6 Ga1 S1 104.21(10) . . ?
N2 Ga1 S1 82.69(10) . . ?
N1 Ga1 S1 159.27(11) . . ?
N5 Ga1 S1 90.61(11) . . ?
N6 Ga1 S2 82.53(11) . . ?
N2 Ga1 S2 106.04(11) . . ?
N1 Ga1 S2 90.55(12) . . ?
N5 Ga1 S2 158.01(11) . . ?
S1 Ga1 S2 99.98(6) . . ?
C7 S1 Ga1 94.98(15) . . ?
C26 S2 Ga1 93.76(17) . . ?
C1 N1 C5 119.2(4) . . ?
C1 N1 Ga1 126.7(3) . . ?
C5 N1 Ga1 113.5(3) . . ?
C6 N2 N3 118.5(3) . . ?
C6 N2 Ga1 118.7(3) . . ?
N3 N2 Ga1 122.6(2) . . ?
C7 N3 N2 113.0(3) . . ?
C7 N4 C8 130.7(4) . . ?
C20 N5 C24 118.7(4) . . ?
C20 N5 Ga1 128.2(3) . . ?
C24 N5 Ga1 113.0(3) . . ?
C25 N6 N7 118.3(3) . . ?
C25 N6 Ga1 119.6(3) . . ?
N7 N6 Ga1 122.1(3) . . ?
C26 N7 N6 114.0(3) . . ?
C26 N8 C27 129.3(4) . . ?
O1 N9 O2 121.9(8) . . ?
O1 N9 O3 121.8(8) . . ?
O2 N9 O3 116.3(7) . . ?
O4 N10 O6 122.0(8) . . ?
O4 N10 O5 121.4(9) . . ?
O6 N10 O5 116.5(7) . . ?
N1 C1 C2 122.3(5) . . ?
C3 C2 C1 118.9(5) . . ?
C2 C3 C4 119.1(5) . . ?
C5 C4 C3 119.4(5) . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 115.8(4) . . ?
C4 C5 C6 123.2(4) . . ?
N2 C6 C5 114.5(4) . . ?
N2 C6 C14 124.0(4) . . ?
C5 C6 C14 121.5(4) . . ?
N3 C7 N4 118.3(4) . . ?
N3 C7 S1 126.7(3) . . ?
N4 C7 S1 115.0(3) . . ?
C13 C8 C9 118.5(5) . . ?
C13 C8 N4 116.2(4) . . ?
C9 C8 N4 125.3(4) . . ?
C8 C9 C10 119.7(5) . . ?
C11 C10 C9 120.8(6) . . ?
C12 C11 C10 119.0(6) . . ?
C11 C12 C13 121.1(6) . . ?
C12 C13 C8 120.8(6) . . ?
C15 C14 C19 118.8(4) . . ?
C15 C14 C6 120.5(5) . . ?
C19 C14 C6 120.7(4) . . ?
C14 C15 C16 120.2(6) . . ?
C17 C16 C15 119.8(6) . . ?
C18 C17 C16 120.4(6) . . ?
C17 C18 C19 120.3(6) . . ?
C14 C19 C18 120.5(5) . . ?
N5 C20 C21 123.1(5) . . ?
C20 C21 C22 119.1(5) . . ?
C21 C22 C23 118.7(5) . . ?
C24 C23 C22 119.3(5) . . ?
N5 C24 C23 121.0(4) . . ?
N5 C24 C25 115.8(4) . . ?
C23 C24 C25 123.3(4) . . ?
N6 C25 C24 115.4(4) . . ?
N6 C25 C33 122.2(4) . . ?
C24 C25 C33 122.3(4) . . ?
N7 C26 N8 116.7(4) . . ?
N7 C26 S2 127.4(3) . . ?
N8 C26 S2 115.9(3) . . ?
C32 C27 C28 118.5(5) . . ?
C32 C27 N8 117.2(5) . . ?
C28 C27 N8 124.3(4) . . ?
C29 C28 C27 119.4(5) . . ?
C30 C29 C28 121.2(6) . . ?
C31 C30 C29 119.0(6) . . ?
C30 C31 C32 121.5(6) . . ?
C27 C32 C31 120.1(6) . . ?
C34 C33 C38 117.2(4) . . ?
C34 C33 C25 123.5(4) . . ?
C38 C33 C25 119.1(4) . . ?
C33 C34 C35 121.9(5) . . ?
C36 C35 C34 121.2(6) . . ?
C35 C36 C37 118.6(5) . . ?
C36 C37 C38 121.3(5) . . ?
C37 C38 C33 119.8(5) . . ?

_refine_diff_density_max         1.365
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.084

