# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Ga-C2c
_database_code_depnum_ccdc_archive 'CCDC 1978963'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H39 Ga N8 O4, C H4 O'
_chemical_formula_sum            'C37 H43 Ga N8 O5'
_chemical_formula_weight         749.51

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.7797(12)
_cell_length_b                   10.8099(6)
_cell_length_c                   18.3616(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.076(3)
_cell_angle_gamma                90
_cell_volume                     3663.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6160
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.02

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   sadabs
_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            16269
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_full        25.080
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3260
_reflns_number_gt                2718
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0642P)²+5.2592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3260
_refine_ls_number_parameters     250
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_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 0.5000 0.02487(4) 0.2500 0.02699(17) Uani 1 2 d S T P . .
O1 O 0.43014(11) 0.15599(19) 0.25401(12) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.55563(11) -0.1006(2) 0.22493(12) 0.0395(5) Uani 1 1 d . . . . .
N1 N 0.32791(16) 0.2605(2) 0.17981(18) 0.0419(7) Uani 1 1 d . . . . .
N2 N 0.38008(14) 0.1256(2) 0.12056(15) 0.0353(6) Uani 1 1 d . . . . .
N3 N 0.43664(13) 0.0421(2) 0.13620(14) 0.0295(6) Uani 1 1 d . . . . .
N4 N 0.57554(15) -0.3608(2) 0.27868(16) 0.0384(7) Uani 1 1 d D . . . .
C1 C 0.38264(16) 0.1776(3) 0.18710(18) 0.0319(7) Uani 1 1 d . . . . .
C2 C 0.30827(18) 0.3137(3) 0.2394(2) 0.0432(9) Uani 1 1 d . . . . .
C3 C 0.3377(2) 0.2830(4) 0.3169(2) 0.0602(11) Uani 1 1 d . . . . .
H3 H 0.3737 0.2230 0.3337 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3136(2) 0.3419(5) 0.3701(3) 0.0759(14) Uani 1 1 d . . . . .
H4 H 0.3344 0.3213 0.4227 0.091 Uiso 1 1 calc R U . . .
C5 C 0.2600(2) 0.4294(4) 0.3473(3) 0.0774(15) Uani 1 1 d . . . . .
H5 H 0.2444 0.4681 0.3837 0.093 Uiso 1 1 calc R U . . .
C6 C 0.2301(2) 0.4584(4) 0.2704(4) 0.0695(14) Uani 1 1 d . . . . .
H6 H 0.1931 0.5167 0.2540 0.083 Uiso 1 1 calc R U . . .
C7 C 0.25349(19) 0.4029(3) 0.2159(3) 0.0544(10) Uani 1 1 d . . . . .
H7 H 0.2328 0.4250 0.1635 0.065 Uiso 1 1 calc R U . . .
C8 C 0.44241(17) -0.0188(3) 0.07824(18) 0.0348(7) Uani 1 1 d . . . . .
H8 H 0.4114 0.0023 0.0283 0.042 Uiso 1 1 calc R U . . .
C9 C 0.49378(17) -0.1174(3) 0.08571(17) 0.0328(7) Uani 1 1 d . . . . .
C10 C 0.54388(16) -0.1574(3) 0.15824(17) 0.0305(7) Uani 1 1 d . . . . .
C11 C 0.58247(17) -0.2683(3) 0.15999(19) 0.0357(7) Uani 1 1 d . . . . .
C12 C 0.57602(19) -0.3277(3) 0.0911(2) 0.0418(8) Uani 1 1 d . . . . .
H12 H 0.6027 -0.3994 0.0934 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5312(2) -0.2844(3) 0.0186(2) 0.0453(8) Uani 1 1 d . . . . .
C14 C 0.48988(19) -0.1816(3) 0.01713(19) 0.0416(8) Uani 1 1 d . . . . .
H14 H 0.4581 -0.1532 -0.0308 0.050 Uiso 1 1 calc R U . . .
C16 C 0.62515(17) -0.3200(3) 0.23827(19) 0.0399(8) Uani 1 1 d . . . . .
H16A H 0.6582 -0.2576 0.2694 0.048 Uiso 1 1 calc R U . . .
H16B H 0.6536 -0.3898 0.2325 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5262(2) -0.3510(4) -0.0556(2) 0.0627(11) Uani 1 1 d . . . . .
H15A H 0.5589 -0.4201 -0.0430 0.094 Uiso 1 1 calc R U . . .
H15B H 0.4775 -0.3801 -0.0816 0.094 Uiso 1 1 calc R U . . .
H15C H 0.5389 -0.2953 -0.0893 0.094 Uiso 1 1 calc R U . . .
C17 C 0.5367(2) -0.4767(3) 0.2461(2) 0.0476(9) Uani 1 1 d . . . . .
H17A H 0.5647 -0.5471 0.2738 0.057 Uiso 1 1 calc R U . . .
H17B H 0.5309 -0.4839 0.1915 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6124(2) -0.3653(4) 0.3639(2) 0.0598(10) Uani 1 1 d . . . . .
H18A H 0.6366 -0.2881 0.3820 0.090 Uiso 1 1 calc R U . . .
H18B H 0.5774 -0.3795 0.3881 0.090 Uiso 1 1 calc R U . . .
H18C H 0.6473 -0.4312 0.3773 0.090 Uiso 1 1 calc R U . . .
O3 O 0.7557(5) 0.3816(9) 0.4784(5) 0.141(4) Uani 0.5 1 d . . P . .
H3A H 0.7318 0.3355 0.4954 0.211 Uiso 0.5 1 calc R U P . .
C19 C 0.8046(3) 0.3159(8) 0.4611(4) 0.0439(18) Uani 0.5 1 d . . P . .
H19A H 0.7966 0.2294 0.4666 0.066 Uiso 0.5 1 calc R U P . .
H19B H 0.8523 0.3381 0.4959 0.066 Uiso 0.5 1 calc R U P . .
H19C H 0.8003 0.3327 0.4083 0.066 Uiso 0.5 1 calc R U P . .
H1 H 0.293(2) 0.273(3) 0.129(2) 0.053(11) Uiso 1 1 d . . . . .
H4A H 0.541(2) -0.298(4) 0.269(3) 0.032(16) Uiso 0.5 1 d D . P . .


_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 O2 1.905(2) 2_655 ?
Ga1 O2 1.905(2) . ?
Ga1 O1 1.999(2) . ?
Ga1 O1 1.999(2) 2_655 ?
Ga1 N3 2.022(2) . ?
Ga1 N3 2.022(2) 2_655 ?
O1 C1 1.271(4) . ?
O2 C10 1.314(3) . ?
N1 C1 1.374(4) . ?
N1 C2 1.409(4) . ?
N1 H1 0.95(4) . ?
N2 C1 1.329(4) . ?
N2 N3 1.385(3) . ?
N3 C8 1.291(4) . ?
N4 C18 1.470(4) . ?
N4 C17 1.480(4) . ?
N4 C16 1.494(4) . ?
N4 H4A 0.93(2) . ?
C2 C3 1.370(5) . ?
C2 C7 1.398(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.358(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.445(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.412(4) . ?
C9 C14 1.415(4) . ?
C10 C11 1.415(4) . ?
C11 C12 1.382(4) . ?
C11 C16 1.489(4) . ?
C12 C13 1.389(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(5) . ?
C13 C15 1.513(4) . ?
C14 H14 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C17 1.511(7) 2_655 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O3 C19 1.329(12) . ?
O3 H3A 0.8200 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ga1 O2 89.15(14) 2_655 . ?
O2 Ga1 O1 91.67(9) 2_655 . ?
O2 Ga1 O1 168.79(8) . . ?
O2 Ga1 O1 168.79(8) 2_655 2_655 ?
O2 Ga1 O1 91.67(9) . 2_655 ?
O1 Ga1 O1 89.70(12) . 2_655 ?
O2 Ga1 N3 96.79(9) 2_655 . ?
O2 Ga1 N3 90.76(9) . . ?
O1 Ga1 N3 78.05(9) . . ?
O1 Ga1 N3 94.37(9) 2_655 . ?
O2 Ga1 N3 90.76(9) 2_655 2_655 ?
O2 Ga1 N3 96.79(9) . 2_655 ?
O1 Ga1 N3 94.37(9) . 2_655 ?
O1 Ga1 N3 78.05(9) 2_655 2_655 ?
N3 Ga1 N3 169.41(13) . 2_655 ?
C1 O1 Ga1 112.02(18) . . ?
C10 O2 Ga1 129.36(19) . . ?
C1 N1 C2 128.2(3) . . ?
C1 N1 H1 118(2) . . ?
C2 N1 H1 113(2) . . ?
C1 N2 N3 108.9(2) . . ?
C8 N3 N2 117.7(3) . . ?
C8 N3 Ga1 126.8(2) . . ?
N2 N3 Ga1 115.39(18) . . ?
C18 N4 C17 112.9(3) . . ?
C18 N4 C16 112.1(3) . . ?
C17 N4 C16 112.8(3) . . ?
C18 N4 H4A 106(4) . . ?
C17 N4 H4A 108(4) . . ?
C16 N4 H4A 105(4) . . ?
O1 C1 N2 125.6(3) . . ?
O1 C1 N1 119.8(3) . . ?
N2 C1 N1 114.7(3) . . ?
C3 C2 C7 118.7(3) . . ?
C3 C2 N1 125.1(3) . . ?
C7 C2 N1 116.2(3) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N3 C8 C9 124.4(3) . . ?
N3 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
C10 C9 C14 119.0(3) . . ?
C10 C9 C8 123.1(3) . . ?
C14 C9 C8 117.8(3) . . ?
O2 C10 C9 124.4(3) . . ?
O2 C10 C11 117.5(3) . . ?
C9 C10 C11 118.1(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 C16 122.8(3) . . ?
C10 C11 C16 117.0(3) . . ?
C11 C12 C13 122.5(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 117.5(3) . . ?
C14 C13 C15 121.4(3) . . ?
C12 C13 C15 121.0(3) . . ?
C13 C14 C9 122.5(3) . . ?
C13 C14 H14 118.8 . . ?
C9 C14 H14 118.8 . . ?
C11 C16 N4 110.2(3) . . ?
C11 C16 H16A 109.6 . . ?
N4 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
N4 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C17 C17 109.8(2) . 2_655 ?
N4 C17 H17A 109.7 . . ?
C17 C17 H17A 109.7 2_655 . ?
N4 C17 H17B 109.7 . . ?
C17 C17 H17B 109.7 2_655 . ?
H17A C17 H17B 108.2 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O3 H3A 109.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 N3 C8 179.2(3) . . . . ?
C1 N2 N3 Ga1 1.3(3) . . . . ?
Ga1 O1 C1 N2 -3.2(4) . . . . ?
Ga1 O1 C1 N1 176.5(2) . . . . ?
N3 N2 C1 O1 1.3(4) . . . . ?
N3 N2 C1 N1 -178.4(2) . . . . ?
C2 N1 C1 O1 -11.8(5) . . . . ?
C2 N1 C1 N2 167.9(3) . . . . ?
C1 N1 C2 C3 -5.8(6) . . . . ?
C1 N1 C2 C7 175.4(3) . . . . ?
C7 C2 C3 C4 -0.9(6) . . . . ?
N1 C2 C3 C4 -179.8(4) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C5 C6 C7 C2 1.0(6) . . . . ?
C3 C2 C7 C6 0.0(5) . . . . ?
N1 C2 C7 C6 179.0(3) . . . . ?
N2 N3 C8 C9 -173.6(3) . . . . ?
Ga1 N3 C8 C9 4.0(4) . . . . ?
N3 C8 C9 C10 -0.3(5) . . . . ?
N3 C8 C9 C14 175.4(3) . . . . ?
Ga1 O2 C10 C9 13.9(4) . . . . ?
Ga1 O2 C10 C11 -163.9(2) . . . . ?
C14 C9 C10 O2 175.5(3) . . . . ?
C8 C9 C10 O2 -8.9(5) . . . . ?
C14 C9 C10 C11 -6.7(4) . . . . ?
C8 C9 C10 C11 168.9(3) . . . . ?
O2 C10 C11 C12 -175.7(3) . . . . ?
C9 C10 C11 C12 6.4(4) . . . . ?
O2 C10 C11 C16 8.2(4) . . . . ?
C9 C10 C11 C16 -169.7(3) . . . . ?
C10 C11 C12 C13 -1.5(5) . . . . ?
C16 C11 C12 C13 174.4(3) . . . . ?
C11 C12 C13 C14 -3.0(5) . . . . ?
C11 C12 C13 C15 179.3(3) . . . . ?
C12 C13 C14 C9 2.5(5) . . . . ?
C15 C13 C14 C9 -179.8(3) . . . . ?
C10 C9 C14 C13 2.4(5) . . . . ?
C8 C9 C14 C13 -173.5(3) . . . . ?
C12 C11 C16 N4 -110.0(3) . . . . ?
C10 C11 C16 N4 66.0(4) . . . . ?
C18 N4 C16 C11 -157.2(3) . . . . ?
C17 N4 C16 C11 74.1(3) . . . . ?
C18 N4 C17 C17 82.9(4) . . . 2_655 ?
C16 N4 C17 C17 -148.8(3) . . . 2_655 ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_[In(Hbtsc)]CH4O
_database_code_depnum_ccdc_archive 'CCDC 1995150'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Centro  de Ciencias e Tecnologias Nucleares, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H39 In N8 O2 S2, C H4 O [+ solvent]'
_chemical_formula_sum            'C29 H43 In N8 O3 S2'
_chemical_formula_weight         730.65

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9982(2)
_cell_length_b                   14.1528(4)
_cell_length_c                   26.1451(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.532(2)
_cell_angle_gamma                90
_cell_volume                     3682.37(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5916
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.70

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.794
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            26949
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.754
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6855
_reflns_number_gt                5231
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_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)+(0.0463P)²+7.6868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6855
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
In1 In 0.25452(3) 0.16429(2) 0.34914(2) 0.01765(10) Uani 1 1 d . . . . .
S1 S 0.46143(11) 0.25310(9) 0.38416(5) 0.0293(3) Uani 1 1 d . . . . .
S2 S 0.33549(11) -0.00542(8) 0.36257(4) 0.0268(3) Uani 1 1 d . . . . .
O2 O 0.1945(3) 0.2882(2) 0.30737(11) 0.0225(7) Uani 1 1 d . . . . .
O1 O 0.0446(3) 0.1337(2) 0.34153(11) 0.0224(7) Uani 1 1 d . . . . .
O3S O 0.2050(7) 0.3263(6) 0.5425(2) 0.118(2) Uani 1 1 d . . . . .
H3S H 0.2512 0.3013 0.5210 0.176 Uiso 1 1 calc R U . . .
N1 N 0.5427(4) 0.2654(3) 0.48331(16) 0.0421(12) Uani 1 1 d . . . . .
N2 N 0.3303(4) 0.2096(3) 0.46872(14) 0.0289(9) Uani 1 1 d . . . . .
N3 N 0.2245(4) 0.1794(3) 0.43354(14) 0.0242(8) Uani 1 1 d . . . . .
N4 N -0.1854(4) 0.1843(3) 0.27923(16) 0.0266(9) Uani 1 1 d . . . . .
N5 N -0.0924(4) 0.3622(3) 0.31692(16) 0.0321(10) Uani 1 1 d . . . . .
N6 N 0.3119(3) 0.1188(2) 0.27092(13) 0.0192(8) Uani 1 1 d . . . . .
N7 N 0.4007(4) 0.0434(3) 0.26628(14) 0.0236(8) Uani 1 1 d . . . . .
N8 N 0.4964(4) -0.0904(3) 0.30128(16) 0.0339(10) Uani 1 1 d . . . . .
C1 C 0.4383(4) 0.2400(3) 0.44868(18) 0.0272(10) Uani 1 1 d . . . . .
C2 C 0.1229(4) 0.1474(3) 0.45512(16) 0.0241(10) Uani 1 1 d . . . . .
H2 H 0.1326 0.1452 0.4916 0.029 Uiso 1 1 calc R U . . .
C3 C -0.0040(4) 0.1144(3) 0.43020(16) 0.0191(9) Uani 1 1 d . . . . .
C4 C -0.1009(4) 0.0856(3) 0.46231(18) 0.0263(10) Uani 1 1 d . . . . .
H4 H -0.0767 0.0852 0.4983 0.032 Uiso 1 1 calc R U . . .
C5 C -0.2299(4) 0.0578(3) 0.44452(19) 0.0272(11) Uani 1 1 d . . . . .
C6 C -0.2626(4) 0.0610(3) 0.39196(18) 0.0257(10) Uani 1 1 d . . . . .
H6 H -0.3515 0.0451 0.3785 0.031 Uiso 1 1 calc R U . . .
C7 C -0.1705(4) 0.0863(3) 0.35835(17) 0.0224(10) Uani 1 1 d . . . . .
C8 C -0.0370(4) 0.1113(3) 0.37647(16) 0.0192(9) Uani 1 1 d . . . . .
C9 C -0.2075(4) 0.0885(3) 0.30135(18) 0.0267(10) Uani 1 1 d . . . . .
H9A H -0.1527 0.0414 0.2847 0.032 Uiso 1 1 calc R U . . .
H9B H -0.3032 0.0707 0.2939 0.032 Uiso 1 1 calc R U . . .
C10 C -0.2821(5) 0.2560(4) 0.2966(2) 0.0407(13) Uani 1 1 d . . . . .
H10A H -0.2965 0.2444 0.3330 0.049 Uiso 1 1 calc R U . . .
H10B H -0.3698 0.2499 0.2757 0.049 Uiso 1 1 calc R U . . .
C11 C -0.2267(5) 0.3552(4) 0.2908(2) 0.0441(14) Uani 1 1 d . . . . .
H11A H -0.2243 0.3700 0.2539 0.053 Uiso 1 1 calc R U . . .
H11B H -0.2863 0.4016 0.3056 0.053 Uiso 1 1 calc R U . . .
C12 C -0.0042(5) 0.4240(3) 0.28924(18) 0.0306(11) Uani 1 1 d . . . . .
H12A H 0.0724 0.4462 0.3131 0.037 Uiso 1 1 calc R U . . .
H12B H -0.0551 0.4800 0.2755 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0464(4) 0.3690(3) 0.24614(17) 0.0237(10) Uani 1 1 d . . . . .
C14 C 0.0001(5) 0.3842(3) 0.19544(17) 0.0266(10) Uani 1 1 d . . . . .
H14 H -0.0601 0.4351 0.1872 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0392(5) 0.3268(3) 0.15551(18) 0.0317(11) Uani 1 1 d . . . . .
C16 C 0.1235(5) 0.2526(3) 0.16861(18) 0.0280(10) Uani 1 1 d . . . . .
H16 H 0.1489 0.2123 0.1422 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1737(4) 0.2337(3) 0.21937(17) 0.0244(10) Uani 1 1 d . . . . .
C18 C 0.1403(4) 0.2941(3) 0.25910(17) 0.0209(9) Uani 1 1 d . . . . .
C19 C 0.2631(4) 0.1538(3) 0.22718(17) 0.0249(10) Uani 1 1 d . . . . .
H19 H 0.2890 0.1238 0.1972 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4145(4) -0.0146(3) 0.30590(18) 0.0247(10) Uani 1 1 d . . . . .
C21 C 0.6674(5) 0.3056(4) 0.4679(2) 0.0518(16) Uani 1 1 d . . . . .
H21A H 0.7255 0.2546 0.4576 0.078 Uiso 1 1 calc R U . . .
H21B H 0.7137 0.3402 0.4968 0.078 Uiso 1 1 calc R U . . .
H21C H 0.6467 0.3488 0.4389 0.078 Uiso 1 1 calc R U . . .
C22 C 0.5360(6) 0.2481(5) 0.5376(2) 0.0573(18) Uani 1 1 d . . . . .
H22A H 0.4909 0.3013 0.5528 0.086 Uiso 1 1 calc R U . . .
H22B H 0.6272 0.2416 0.5547 0.086 Uiso 1 1 calc R U . . .
H22C H 0.4854 0.1899 0.5421 0.086 Uiso 1 1 calc R U . . .
C23 C -0.3329(5) 0.0278(4) 0.4804(2) 0.0414(14) Uani 1 1 d . . . . .
H23A H -0.4198 0.0570 0.4692 0.062 Uiso 1 1 calc R U . . .
H23B H -0.3033 0.0482 0.5155 0.062 Uiso 1 1 calc R U . . .
H23C H -0.3423 -0.0411 0.4795 0.062 Uiso 1 1 calc R U . . .
C24 C -0.1873(6) 0.1782(4) 0.22259(19) 0.0436(14) Uani 1 1 d . . . . .
H24A H -0.2739 0.1526 0.2081 0.065 Uiso 1 1 calc R U . . .
H24B H -0.1147 0.1366 0.2137 0.065 Uiso 1 1 calc R U . . .
H24C H -0.1746 0.2414 0.2085 0.065 Uiso 1 1 calc R U . . .
C25 C -0.0914(8) 0.3853(5) 0.3710(2) 0.071(2) Uani 1 1 d . . . . .
H25A H -0.1246 0.4499 0.3746 0.107 Uiso 1 1 calc R U . . .
H25B H 0.0006 0.3807 0.3875 0.107 Uiso 1 1 calc R U . . .
H25C H -0.1494 0.3411 0.3874 0.107 Uiso 1 1 calc R U . . .
C26 C -0.0115(6) 0.3485(4) 0.10042(19) 0.0418(13) Uani 1 1 d . . . . .
H26A H 0.0357 0.4040 0.0887 0.063 Uiso 1 1 calc R U . . .
H26B H -0.1081 0.3614 0.0982 0.063 Uiso 1 1 calc R U . . .
H26C H 0.0052 0.2942 0.0787 0.063 Uiso 1 1 calc R U . . .
C27 C 0.5658(5) -0.1040(4) 0.2552(2) 0.0389(13) Uani 1 1 d . . . . .
H27A H 0.5167 -0.0712 0.2262 0.058 Uiso 1 1 calc R U . . .
H27B H 0.5702 -0.1716 0.2475 0.058 Uiso 1 1 calc R U . . .
H27C H 0.6570 -0.0784 0.2610 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5323(6) -0.1572(4) 0.3427(2) 0.0452(14) Uani 1 1 d . . . . .
H28B H 0.6198 -0.1400 0.3604 0.068 Uiso 1 1 calc R U . . .
H28A H 0.5373 -0.2210 0.3285 0.068 Uiso 1 1 calc R U . . .
H28C H 0.4640 -0.1556 0.3672 0.068 Uiso 1 1 calc R U . . .
C30 C 0.1001(18) 0.3856(11) 0.5156(5) 0.240(10) Uani 1 1 d . . . . .
H30A H 0.0187 0.3827 0.5337 0.360 Uiso 1 1 calc R U . . .
H30B H 0.0799 0.3626 0.4804 0.360 Uiso 1 1 calc R U . . .
H30C H 0.1317 0.4511 0.5149 0.360 Uiso 1 1 calc R U . . .
H4A H -0.113(5) 0.199(4) 0.290(2) 0.035(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
In1 O2 2.122(3) . ?
In1 O1 2.134(3) . ?
In1 N3 2.266(4) . ?
In1 N6 2.270(3) . ?
In1 S1 2.5165(11) . ?
In1 S2 2.5482(12) . ?
S1 C1 1.735(5) . ?
S2 C20 1.750(5) . ?
O2 C18 1.327(5) . ?
O1 C8 1.320(5) . ?
O3S C30 1.468(12) . ?
O3S H3S 0.8400 . ?
N1 C1 1.363(6) . ?
N1 C22 1.448(7) . ?
N1 C21 1.462(6) . ?
N2 C1 1.317(6) . ?
N2 N3 1.399(5) . ?
N3 C2 1.291(5) . ?
N4 C24 1.482(6) . ?
N4 C9 1.499(6) . ?
N4 C10 1.502(6) . ?
N4 H4A 0.78(5) . ?
N5 C25 1.450(7) . ?
N5 C11 1.450(6) . ?
N5 C12 1.480(6) . ?
N6 C19 1.298(5) . ?
N6 N7 1.401(5) . ?
N7 C20 1.318(6) . ?
N8 C20 1.362(6) . ?
N8 C28 1.457(6) . ?
N8 C27 1.459(6) . ?
C2 C3 1.447(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(6) . ?
C3 C8 1.412(6) . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(6) . ?
C5 C23 1.519(6) . ?
C6 C7 1.381(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.417(6) . ?
C7 C9 1.501(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.522(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.498(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.378(6) . ?
C13 C18 1.435(6) . ?
C14 C15 1.408(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(7) . ?
C15 C26 1.511(6) . ?
C16 C17 1.399(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.409(6) . ?
C17 C19 1.444(6) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
O2 In1 O1 83.86(11) . . ?
O2 In1 N3 111.45(12) . . ?
O1 In1 N3 83.60(12) . . ?
O2 In1 N6 81.64(12) . . ?
O1 In1 N6 100.98(12) . . ?
N3 In1 N6 166.65(13) . . ?
O2 In1 S1 87.49(8) . . ?
O1 In1 S1 154.44(9) . . ?
N3 In1 S1 77.28(9) . . ?
N6 In1 S1 101.49(9) . . ?
O2 In1 S2 156.98(8) . . ?
O1 In1 S2 96.78(8) . . ?
N3 In1 S2 91.43(10) . . ?
N6 In1 S2 75.64(9) . . ?
S1 In1 S2 100.46(4) . . ?
C1 S1 In1 96.80(15) . . ?
C20 S2 In1 96.69(15) . . ?
C18 O2 In1 127.6(3) . . ?
C8 O1 In1 130.7(3) . . ?
C30 O3S H3S 109.5 . . ?
C1 N1 C22 120.1(4) . . ?
C1 N1 C21 122.6(4) . . ?
C22 N1 C21 117.2(4) . . ?
C1 N2 N3 115.8(4) . . ?
C2 N3 N2 113.4(4) . . ?
C2 N3 In1 125.2(3) . . ?
N2 N3 In1 120.4(3) . . ?
C24 N4 C9 110.2(4) . . ?
C24 N4 C10 113.2(4) . . ?
C9 N4 C10 111.8(4) . . ?
C24 N4 H4A 107(4) . . ?
C9 N4 H4A 106(4) . . ?
C10 N4 H4A 108(4) . . ?
C25 N5 C11 113.2(5) . . ?
C25 N5 C12 113.2(4) . . ?
C11 N5 C12 112.3(4) . . ?
C19 N6 N7 113.7(4) . . ?
C19 N6 In1 125.4(3) . . ?
N7 N6 In1 120.8(3) . . ?
C20 N7 N6 115.2(4) . . ?
C20 N8 C28 123.5(4) . . ?
C20 N8 C27 121.0(4) . . ?
C28 N8 C27 115.2(4) . . ?
N2 C1 N1 115.3(4) . . ?
N2 C1 S1 127.8(3) . . ?
N1 C1 S1 116.9(3) . . ?
N3 C2 C3 127.6(4) . . ?
N3 C2 H2 116.2 . . ?
C3 C2 H2 116.2 . . ?
C4 C3 C8 118.6(4) . . ?
C4 C3 C2 116.8(4) . . ?
C8 C3 C2 124.6(4) . . ?
C5 C4 C3 123.8(4) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C6 C5 C4 116.6(4) . . ?
C6 C5 C23 120.9(4) . . ?
C4 C5 C23 122.5(4) . . ?
C7 C6 C5 122.2(4) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 121.1(4) . . ?
C6 C7 C9 121.4(4) . . ?
C8 C7 C9 117.4(4) . . ?
O1 C8 C3 125.5(4) . . ?
O1 C8 C7 117.0(4) . . ?
C3 C8 C7 117.5(4) . . ?
N4 C9 C7 111.7(4) . . ?
N4 C9 H9A 109.3 . . ?
C7 C9 H9A 109.3 . . ?
N4 C9 H9B 109.3 . . ?
C7 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N4 C10 C11 110.0(4) . . ?
N4 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
N4 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N5 C11 C10 110.2(4) . . ?
N5 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
N5 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N5 C12 C13 108.7(4) . . ?
N5 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
N5 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C18 119.7(4) . . ?
C14 C13 C12 122.4(4) . . ?
C18 C13 C12 117.9(4) . . ?
C13 C14 C15 122.1(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 117.7(4) . . ?
C16 C15 C26 122.4(5) . . ?
C14 C15 C26 119.9(4) . . ?
C15 C16 C17 122.7(5) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 C19 116.4(4) . . ?
C18 C17 C19 123.9(4) . . ?
O2 C18 C17 124.0(4) . . ?
O2 C18 C13 117.9(4) . . ?
C17 C18 C13 118.0(4) . . ?
N6 C19 C17 126.8(4) . . ?
N6 C19 H19 116.6 . . ?
C17 C19 H19 116.6 . . ?
N7 C20 N8 116.0(4) . . ?
N7 C20 S2 126.7(3) . . ?
N8 C20 S2 117.2(4) . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C23 H23A 109.5 . . ?
C5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C15 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 H28B 109.5 . . ?
N8 C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
O3S C30 H30A 109.5 . . ?
O3S C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O3S C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.095



