# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_a2
_database_code_depnum_ccdc_archive 'CCDC 1004496'
#Added by publCIF



_audit_update_record             
;
2014-05-21 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 1'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H93 In O3 S6'
_chemical_formula_weight         977.36

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.5221(8)
_cell_length_b                   14.8955(11)
_cell_length_c                   18.5318(13)
_cell_angle_alpha                84.795(2)
_cell_angle_beta                 83.722(2)
_cell_angle_gamma                74.537(2)
_cell_volume                     2776.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9525
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      32.2

_exptl_crystal_description       Fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7486
_exptl_absorpt_correction_T_max  0.8213
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            144925
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         32.66
_reflns_number_total             20301
_reflns_number_gt                16308
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0348P)²+2.3567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20301
_refine_ls_number_parameters     667
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.003
_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 0.856588(13) 0.705004(9) 0.746166(7) 0.03122(4) Uani 1 1 d . A .
O1 O 0.76433(13) 0.64555(11) 0.67890(8) 0.0368(3) Uani 1 1 d . A .
S2 S 1.04107(5) 0.55431(4) 0.69392(4) 0.04813(14) Uani 1 1 d . . .
C1 C 0.82743(19) 0.61641(17) 0.61041(12) 0.0408(4) Uani 1 1 d . . .
C9A C 0.9786(3) 0.6044(2) 0.60421(19) 0.0390(8) Uani 0.666(7) 1 d P A 1
H9AA H 0.9986 0.6655 0.5916 0.047 Uiso 0.666(7) 1 calc PR A 1
H9AB H 1.0223 0.5619 0.5655 0.047 Uiso 0.666(7) 1 calc PR A 1
C9B C 0.9725(6) 0.5345(5) 0.6265(4) 0.0435(18) Uani 0.334(7) 1 d P A 2
H9BA H 0.9542 0.4724 0.6356 0.052 Uiso 0.334(7) 1 calc PR A 2
H9BB H 1.0352 0.5323 0.5824 0.052 Uiso 0.334(7) 1 calc PR A 2
C10A C 1.2096(7) 0.5595(5) 0.6838(4) 0.065(2) Uani 0.687(7) 1 d PD A 3
C11A C 1.2826(6) 0.5236(6) 0.6121(5) 0.112(4) Uani 0.687(7) 1 d PD A 3
H11A H 1.2682 0.4627 0.6053 0.167 Uiso 0.687(7) 1 calc PR A 3
H11B H 1.3776 0.5173 0.6131 0.167 Uiso 0.687(7) 1 calc PR A 3
H11C H 1.2490 0.5679 0.5718 0.167 Uiso 0.687(7) 1 calc PR A 3
C12A C 1.2219(6) 0.6550(4) 0.6941(6) 0.092(3) Uani 0.687(7) 1 d PD A 3
H12A H 1.1793 0.6989 0.6558 0.139 Uiso 0.687(7) 1 calc PR A 3
H12B H 1.3158 0.6542 0.6915 0.139 Uiso 0.687(7) 1 calc PR A 3
H12C H 1.1788 0.6747 0.7417 0.139 Uiso 0.687(7) 1 calc PR A 3
C13A C 1.2657(7) 0.4921(5) 0.7466(6) 0.158(5) Uani 0.687(7) 1 d PD A 3
H13A H 1.2505 0.4310 0.7416 0.238 Uiso 0.687(7) 1 calc PR A 3
H13B H 1.2215 0.5163 0.7928 0.238 Uiso 0.687(7) 1 calc PR A 3
H13C H 1.3609 0.4859 0.7456 0.238 Uiso 0.687(7) 1 calc PR A 3
C10B C 1.2130(16) 0.5826(8) 0.6638(7) 0.045(3) Uani 0.313(7) 1 d PD A 4
C11B C 1.1936(9) 0.6503(6) 0.5955(6) 0.067(3) Uani 0.313(7) 1 d PD A 4
H11D H 1.2716 0.6748 0.5840 0.100 Uiso 0.313(7) 1 calc PR A 4
H11E H 1.1150 0.7020 0.6048 0.100 Uiso 0.313(7) 1 calc PR A 4
H11F H 1.1819 0.6170 0.5545 0.100 Uiso 0.313(7) 1 calc PR A 4
C12B C 1.2564(15) 0.6262(13) 0.7226(10) 0.087(6) Uani 0.313(7) 1 d PD A 4
H12D H 1.3398 0.6420 0.7056 0.131 Uiso 0.313(7) 1 calc PR A 4
H12E H 1.2695 0.5823 0.7655 0.131 Uiso 0.313(7) 1 calc PR A 4
H12F H 1.1886 0.6831 0.7354 0.131 Uiso 0.313(7) 1 calc PR A 4
C13B C 1.3061(12) 0.4890(7) 0.6480(8) 0.058(3) Uani 0.313(7) 1 d PD A 4
H13D H 1.2830 0.4671 0.6041 0.087 Uiso 0.313(7) 1 calc PR A 4
H13E H 1.2985 0.4441 0.6893 0.087 Uiso 0.313(7) 1 calc PR A 4
H13F H 1.3972 0.4950 0.6405 0.087 Uiso 0.313(7) 1 calc PR A 4
S1A S 0.8292(4) 0.67049(19) 0.45822(9) 0.0502(6) Uani 0.682(10) 1 d P A 5
C4A C 0.7901(4) 0.6991(2) 0.55385(15) 0.0737(10) Uani 0.682(10) 1 d P A 5
H4A1 H 0.8364 0.7464 0.5627 0.088 Uiso 0.682(10) 1 calc PR A 5
H4A2 H 0.6939 0.7281 0.5619 0.088 Uiso 0.682(10) 1 calc PR A 5
S1B S 0.8937(8) 0.6465(3) 0.4708(2) 0.0460(13) Uani 0.318(10) 1 d P A 6
C4B C 0.7901(4) 0.6991(2) 0.55385(15) 0.0737(10) Uani 0.318(10) 1 d P A 6
H4B1 H 0.8156 0.7545 0.5670 0.088 Uiso 0.318(10) 1 calc PR A 6
H4B2 H 0.6944 0.7163 0.5471 0.088 Uiso 0.318(10) 1 calc PR A 6
S5A S 0.8286(4) 0.72503(19) 1.04886(8) 0.0777(6) Uani 0.780(8) 1 d P A 7
C31A C 0.6606(7) 0.7874(5) 1.0781(3) 0.0818(18) Uani 0.780(8) 1 d PDU A 7
C32A C 0.5601(8) 0.7436(6) 1.0516(5) 0.120(3) Uani 0.780(8) 1 d PDU A 7
H32A H 0.4709 0.7752 1.0717 0.180 Uiso 0.780(8) 1 calc PR A 7
H32B H 0.5801 0.6772 1.0677 0.180 Uiso 0.780(8) 1 calc PR A 7
H32C H 0.5647 0.7503 0.9984 0.180 Uiso 0.780(8) 1 calc PR A 7
C33A C 0.6538(10) 0.7795(6) 1.1611(3) 0.132(3) Uani 0.780(8) 1 d PDU A 7
H33A H 0.7221 0.8048 1.1771 0.198 Uiso 0.780(8) 1 calc PR A 7
H33B H 0.6685 0.7137 1.1785 0.198 Uiso 0.780(8) 1 calc PR A 7
H33C H 0.5664 0.8147 1.1809 0.198 Uiso 0.780(8) 1 calc PR A 7
C34A C 0.6313(7) 0.8902(4) 1.0526(4) 0.0931(19) Uani 0.780(8) 1 d PDU A 7
H34A H 0.5443 0.9232 1.0746 0.140 Uiso 0.780(8) 1 calc PR A 7
H34B H 0.6314 0.8966 0.9995 0.140 Uiso 0.780(8) 1 calc PR A 7
H34C H 0.6993 0.9171 1.0672 0.140 Uiso 0.780(8) 1 calc PR A 7
S5B S 0.8854(8) 0.6849(8) 1.0442(2) 0.0680(18) Uani 0.220(8) 1 d P A 8
C31B C 0.719(2) 0.7341(15) 1.0888(9) 0.081(4) Uani 0.220(8) 1 d PDU A 8
C34B C 0.671(3) 0.8393(15) 1.0741(15) 0.111(7) Uani 0.220(8) 1 d PDU A 8
H34D H 0.6367 0.8532 1.0263 0.167 Uiso 0.220(8) 1 calc PR A 8
H34E H 0.7456 0.8672 1.0751 0.167 Uiso 0.220(8) 1 calc PR A 8
H34F H 0.6013 0.8651 1.1117 0.167 Uiso 0.220(8) 1 calc PR A 8
C32B C 0.624(2) 0.686(2) 1.0635(15) 0.111(7) Uani 0.220(8) 1 d PDU A 8
H32D H 0.5471 0.6917 1.0995 0.166 Uiso 0.220(8) 1 calc PR A 8
H32E H 0.6680 0.6204 1.0577 0.166 Uiso 0.220(8) 1 calc PR A 8
H32F H 0.5940 0.7163 1.0167 0.166 Uiso 0.220(8) 1 calc PR A 8
C33B C 0.735(3) 0.710(2) 1.1696(8) 0.134(8) Uani 0.220(8) 1 d PDU A 8
H33D H 0.6478 0.7272 1.1972 0.202 Uiso 0.220(8) 1 calc PR A 8
H33E H 0.7923 0.7450 1.1858 0.202 Uiso 0.220(8) 1 calc PR A 8
H33F H 0.7744 0.6431 1.1777 0.202 Uiso 0.220(8) 1 calc PR A 8
O2 O 0.92403(15) 0.80268(9) 0.67785(8) 0.0355(3) Uani 1 1 d . . .
C2 C 0.7787(3) 0.53487(16) 0.59190(13) 0.0486(5) Uani 1 1 d . A .
H2A H 0.8274 0.5111 0.5458 0.058 Uiso 1 1 calc R . .
H2B H 0.8008 0.4842 0.6305 0.058 Uiso 1 1 calc R . .
S3 S 0.90570(12) 1.04825(5) 0.75790(4) 0.0746(3) Uani 1 1 d . A .
O3 O 0.95503(16) 0.71177(11) 0.83403(8) 0.0429(3) Uani 1 1 d . . .
C3 C 0.6346(3) 0.5567(3) 0.5841(2) 0.0882(13) Uani 1 1 d . . .
H3A H 0.6123 0.6039 0.5438 0.132 Uiso 1 1 calc R A .
H3B H 0.5851 0.5807 0.6293 0.132 Uiso 1 1 calc R . .
H3C H 0.6114 0.4999 0.5739 0.132 Uiso 1 1 calc R . .
S4 S 0.66217(5) 0.86803(3) 0.77624(3) 0.03789(10) Uani 1 1 d . . .
C5 C 0.8911(3) 0.7639(2) 0.41254(15) 0.0621(8) Uani 1 1 d . . .
S6 S 0.73219(5) 0.61811(4) 0.86381(3) 0.03923(11) Uani 1 1 d . . .
C6 C 0.7753(4) 0.8511(3) 0.4181(3) 0.0949(12) Uani 1 1 d . A .
H6A H 0.7993 0.9033 0.3889 0.142 Uiso 1 1 calc R . .
H6B H 0.7546 0.8667 0.4690 0.142 Uiso 1 1 calc R . .
H6C H 0.6976 0.8392 0.4000 0.142 Uiso 1 1 calc R . .
C7 C 0.9251(6) 0.7359(3) 0.33424(18) 0.1074(17) Uani 1 1 d . A .
H7A H 0.8481 0.7227 0.3163 0.161 Uiso 1 1 calc R . .
H7B H 0.9995 0.6799 0.3323 0.161 Uiso 1 1 calc R . .
H7C H 0.9496 0.7870 0.3037 0.161 Uiso 1 1 calc R . .
C8 C 1.0081(4) 0.7839(3) 0.4409(2) 0.0757(9) Uani 1 1 d . A .
H8A H 1.0842 0.7293 0.4364 0.114 Uiso 1 1 calc R . .
H8B H 0.9870 0.7978 0.4922 0.114 Uiso 1 1 calc R . .
H8C H 1.0295 0.8377 0.4127 0.114 Uiso 1 1 calc R . .
C14 C 0.8782(2) 0.89840(13) 0.68612(10) 0.0334(4) Uani 1 1 d . A .
C15 C 0.9199(2) 0.94925(15) 0.61469(12) 0.0414(4) Uani 1 1 d . . .
H15A H 0.8788 0.9317 0.5744 0.050 Uiso 1 1 calc R A .
H15B H 0.8846 1.0174 0.6188 0.050 Uiso 1 1 calc R . .
C16 C 1.0679(3) 0.9281(2) 0.59556(16) 0.0581(7) Uani 1 1 d . A .
H16A H 1.0861 0.9572 0.5473 0.087 Uiso 1 1 calc R . .
H16B H 1.1051 0.8604 0.5952 0.087 Uiso 1 1 calc R . .
H16C H 1.1084 0.9529 0.6318 0.087 Uiso 1 1 calc R . .
C17 C 0.9397(3) 0.92292(15) 0.75107(12) 0.0428(5) Uani 1 1 d . . .
H17A H 1.0367 0.8957 0.7457 0.051 Uiso 1 1 calc R A .
H17B H 0.9040 0.8947 0.7966 0.051 Uiso 1 1 calc R . .
C18 C 0.9127(3) 1.0632(2) 0.85360(14) 0.0556(6) Uani 1 1 d . . .
C19 C 1.0436(5) 1.0073(4) 0.8790(3) 0.1128(17) Uani 1 1 d . A .
H19A H 1.0515 0.9406 0.8763 0.169 Uiso 1 1 calc R . .
H19B H 1.0487 1.0202 0.9294 0.169 Uiso 1 1 calc R . .
H19C H 1.1158 1.0248 0.8478 0.169 Uiso 1 1 calc R . .
C20 C 0.8923(5) 1.1685(3) 0.85760(19) 0.0928(13) Uani 1 1 d . A .
H20A H 0.9663 1.1878 0.8297 0.139 Uiso 1 1 calc R . .
H20B H 0.8882 1.1830 0.9085 0.139 Uiso 1 1 calc R . .
H20C H 0.8093 1.2020 0.8372 0.139 Uiso 1 1 calc R . .
C21 C 0.8014(5) 1.0331(3) 0.8990(2) 0.0941(13) Uani 1 1 d . A .
H21A H 0.7166 1.0684 0.8815 0.141 Uiso 1 1 calc R . .
H21B H 0.8030 1.0452 0.9499 0.141 Uiso 1 1 calc R . .
H21C H 0.8124 0.9663 0.8950 0.141 Uiso 1 1 calc R . .
C22 C 0.7261(2) 0.92882(14) 0.69672(12) 0.0406(4) Uani 1 1 d . A .
H22A H 0.6895 0.9159 0.6530 0.049 Uiso 1 1 calc R . .
H22B H 0.6967 0.9969 0.7023 0.049 Uiso 1 1 calc R . .
C23 C 0.4895(3) 0.87457(18) 0.75780(16) 0.0528(6) Uani 1 1 d . A .
C24 C 0.4312(3) 0.8344(3) 0.8280(2) 0.0921(13) Uani 1 1 d . . .
H24A H 0.3386 0.8364 0.8234 0.138 Uiso 1 1 calc R A .
H24B H 0.4357 0.8714 0.8683 0.138 Uiso 1 1 calc R . .
H24C H 0.4815 0.7697 0.8376 0.138 Uiso 1 1 calc R . .
C25 C 0.4164(3) 0.9761(2) 0.7435(2) 0.0700(8) Uani 1 1 d . . .
H25A H 0.4550 1.0011 0.6981 0.105 Uiso 1 1 calc R A .
H25B H 0.4242 1.0120 0.7838 0.105 Uiso 1 1 calc R . .
H25C H 0.3227 0.9808 0.7394 0.105 Uiso 1 1 calc R . .
C26 C 0.4872(3) 0.8177(3) 0.6941(2) 0.0794(11) Uani 1 1 d . . .
H26A H 0.5279 0.8438 0.6499 0.119 Uiso 1 1 calc R A .
H26B H 0.3954 0.8198 0.6872 0.119 Uiso 1 1 calc R . .
H26C H 0.5368 0.7528 0.7041 0.119 Uiso 1 1 calc R . .
C27 C 0.9407(2) 0.67280(16) 0.90502(13) 0.0457(5) Uani 1 1 d . A .
C28 C 1.0792(3) 0.6386(2) 0.9330(2) 0.0732(10) Uani 1 1 d . . .
H28A H 1.0700 0.6133 0.9840 0.088 Uiso 1 1 calc R A .
H28B H 1.1328 0.5870 0.9038 0.088 Uiso 1 1 calc R . .
C29 C 1.1532(4) 0.7145(3) 0.92970(19) 0.0778(11) Uani 1 1 d . A .
H29A H 1.1553 0.7442 0.8803 0.117 Uiso 1 1 calc R . .
H29B H 1.2439 0.6865 0.9425 0.117 Uiso 1 1 calc R . .
H29C H 1.1077 0.7614 0.9641 0.117 Uiso 1 1 calc R . .
C30 C 0.8491(3) 0.7492(2) 0.95091(14) 0.0586(7) Uani 1 1 d . . .
H30A H 0.7604 0.7647 0.9326 0.070 Uiso 1 1 calc R A 7
H30B H 0.8825 0.8057 0.9418 0.070 Uiso 1 1 calc R A 7
C35 C 0.8840(3) 0.58701(17) 0.90837(14) 0.0500(6) Uani 1 1 d . A .
H35A H 0.8663 0.5656 0.9597 0.060 Uiso 1 1 calc R . .
H35B H 0.9491 0.5354 0.8839 0.060 Uiso 1 1 calc R . .
C36 C 0.6962(3) 0.50539(17) 0.85242(14) 0.0497(6) Uani 1 1 d D A .
C37 C 0.8093(3) 0.4402(2) 0.8112(2) 0.0772(10) Uani 1 1 d D . .
H37A H 0.7838 0.3835 0.8030 0.116 Uiso 1 1 calc R A .
H37B H 0.8867 0.4236 0.8394 0.116 Uiso 1 1 calc R . .
H37C H 0.8311 0.4710 0.7642 0.116 Uiso 1 1 calc R . .
C38 C 0.5751(3) 0.5329(2) 0.80956(18) 0.0653(8) Uani 1 1 d D . .
H38A H 0.5973 0.5623 0.7621 0.098 Uiso 1 1 calc R A .
H38B H 0.5035 0.5770 0.8364 0.098 Uiso 1 1 calc R . .
H38C H 0.5464 0.4771 0.8025 0.098 Uiso 1 1 calc R . .
C39 C 0.6621(4) 0.4634(3) 0.92757(19) 0.0931(14) Uani 1 1 d D . .
H39A H 0.6341 0.4066 0.9227 0.140 Uiso 1 1 calc R A .
H39B H 0.5900 0.5086 0.9532 0.140 Uiso 1 1 calc R . .
H39C H 0.7402 0.4478 0.9552 0.140 Uiso 1 1 calc R . .
C40A C 0.376(3) 0.7001(12) 0.3134(7) 0.095(4) Uani 0.564(11) 1 d PD B 9
H40A H 0.2882 0.7395 0.3039 0.143 Uiso 0.564(11) 1 calc PR B 9
H40B H 0.3805 0.6349 0.3065 0.143 Uiso 0.564(11) 1 calc PR B 9
H40C H 0.4433 0.7202 0.2796 0.143 Uiso 0.564(11) 1 calc PR B 9
C41A C 0.4021(7) 0.7089(4) 0.3900(5) 0.083(3) Uani 0.564(11) 1 d PD B 9
H41A H 0.4912 0.6695 0.3995 0.099 Uiso 0.564(11) 1 calc PR B 9
H41B H 0.3363 0.6866 0.4241 0.099 Uiso 0.564(11) 1 calc PR B 9
C42A C 0.3935(7) 0.8087(4) 0.4025(4) 0.071(2) Uani 0.564(11) 1 d PD B 9
H42A H 0.4589 0.8312 0.3681 0.086 Uiso 0.564(11) 1 calc PR B 9
H42B H 0.3041 0.8481 0.3933 0.086 Uiso 0.564(11) 1 calc PR B 9
C43A C 0.4203(11) 0.8175(6) 0.4792(4) 0.092(3) Uani 0.564(11) 1 d PD B 9
H43A H 0.3596 0.7911 0.5141 0.110 Uiso 0.564(11) 1 calc PR B 9
H43B H 0.5125 0.7833 0.4876 0.110 Uiso 0.564(11) 1 calc PR B 9
C44A C 0.3987(11) 0.9191(6) 0.4891(6) 0.098(3) Uani 0.564(11) 1 d PD B 9
H44A H 0.4716 0.9412 0.4626 0.148 Uiso 0.564(11) 1 calc PR B 9
H44B H 0.3955 0.9287 0.5409 0.148 Uiso 0.564(11) 1 calc PR B 9
H44C H 0.3149 0.9541 0.4703 0.148 Uiso 0.564(11) 1 calc PR B 9
C40B C 0.380(5) 0.706(2) 0.2936(17) 0.161(12) Uani 0.436(11) 1 d PD B 10
H40D H 0.4460 0.6462 0.2931 0.241 Uiso 0.436(11) 1 calc PR B 10
H40E H 0.3784 0.7374 0.2446 0.241 Uiso 0.436(11) 1 calc PR B 10
H40F H 0.2922 0.6964 0.3094 0.241 Uiso 0.436(11) 1 calc PR B 10
C41B C 0.413(2) 0.7666(13) 0.3451(9) 0.161(7) Uani 0.436(11) 1 d PD B 10
H41C H 0.3593 0.8309 0.3344 0.193 Uiso 0.436(11) 1 calc PR B 10
H41D H 0.5068 0.7671 0.3314 0.193 Uiso 0.436(11) 1 calc PR B 10
C42B C 0.400(2) 0.7490(16) 0.4261(8) 0.153(7) Uani 0.436(11) 1 d PD B 10
H42C H 0.4837 0.7023 0.4360 0.184 Uiso 0.436(11) 1 calc PR B 10
H42D H 0.3310 0.7141 0.4342 0.184 Uiso 0.436(11) 1 calc PR B 10
C43B C 0.372(2) 0.808(2) 0.4901(15) 0.247(19) Uani 0.436(11) 1 d PD B 10
H43C H 0.2752 0.8304 0.5004 0.296 Uiso 0.436(11) 1 calc PR B 10
H43D H 0.4068 0.7678 0.5329 0.296 Uiso 0.436(11) 1 calc PR B 10
C44B C 0.429(2) 0.891(2) 0.483(2) 0.29(2) Uani 0.436(11) 1 d PD B 10
H44D H 0.5149 0.8737 0.5033 0.442 Uiso 0.436(11) 1 calc PR B 10
H44E H 0.3685 0.9417 0.5091 0.442 Uiso 0.436(11) 1 calc PR B 10
H44F H 0.4407 0.9109 0.4313 0.442 Uiso 0.436(11) 1 calc PR B 10


_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 O3 2.0467(15) . ?
In1 O1 2.0504(14) . ?
In1 O2 2.0599(13) . ?
In1 S2 2.7210(6) . ?
In1 S4 2.7821(6) . ?
In1 S6 2.8123(5) . ?
O1 C1 1.415(3) . ?
S2 C9B 1.595(7) . ?
S2 C10A 1.785(7) . ?
S2 C9A 1.872(3) . ?
S2 C10B 1.976(15) . ?
C1 C2 1.517(3) . ?
C1 C4A 1.539(4) . ?
C1 C9A 1.545(3) . ?
C1 C9B 1.717(7) . ?
C10A C12A 1.493(7) . ?
C10A C11A 1.525(9) . ?
C10A C13A 1.527(9) . ?
C10B C12B 1.488(13) . ?
C10B C13B 1.507(13) . ?
C10B C11B 1.541(11) . ?
S1A C5 1.795(3) . ?
S1A C4A 1.837(3) . ?
S1B C5 1.964(5) . ?
S5A C31A 1.813(7) . ?
S5A C30 1.819(3) . ?
C31A C34A 1.521(7) . ?
C31A C32A 1.525(8) . ?
C31A C33A 1.526(7) . ?
S5B C31B 1.84(2) . ?
S5B C30 1.923(7) . ?
C31B C32B 1.505(14) . ?
C31B C34B 1.521(14) . ?
C31B C33B 1.524(14) . ?
O2 C14 1.395(2) . ?
C2 C3 1.484(4) . ?
S3 C17 1.818(2) . ?
S3 C18 1.819(3) . ?
O3 C27 1.398(3) . ?
S4 C22 1.820(2) . ?
S4 C23 1.861(3) . ?
C5 C8 1.499(4) . ?
C5 C7 1.525(4) . ?
C5 C6 1.528(6) . ?
S6 C35 1.809(2) . ?
S6 C36 1.852(2) . ?
C14 C22 1.538(3) . ?
C14 C17 1.542(3) . ?
C14 C15 1.545(3) . ?
C15 C16 1.513(4) . ?
C18 C19 1.507(5) . ?
C18 C21 1.508(5) . ?
C18 C20 1.533(4) . ?
C23 C25 1.517(4) . ?
C23 C24 1.519(4) . ?
C23 C26 1.521(4) . ?
C27 C30 1.535(4) . ?
C27 C28 1.541(3) . ?
C27 C35 1.541(3) . ?
C28 C29 1.527(4) . ?
C36 C37 1.505(4) . ?
C36 C38 1.518(3) . ?
C36 C39 1.521(4) . ?
C40A C41A 1.497(5) . ?
C41A C42A 1.503(5) . ?
C42A C43A 1.502(5) . ?
C43A C44A 1.494(5) . ?
C40B C41B 1.497(5) . ?
C41B C42B 1.497(5) . ?
C42B C43B 1.498(5) . ?
C43B C44B 1.495(5) . ?

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
O3 In1 O1 156.61(6) . . ?
O3 In1 O2 97.80(6) . . ?
O1 In1 O2 103.25(6) . . ?
O3 In1 S2 94.78(5) . . ?
O1 In1 S2 73.30(4) . . ?
O2 In1 S2 95.61(4) . . ?
O3 In1 S4 92.90(5) . . ?
O1 In1 S4 101.17(4) . . ?
O2 In1 S4 78.29(4) . . ?
S2 In1 S4 170.790(19) . . ?
O3 In1 S6 74.75(4) . . ?
O1 In1 S6 87.40(4) . . ?
O2 In1 S6 162.94(4) . . ?
S2 In1 S6 100.250(19) . . ?
S4 In1 S6 86.662(17) . . ?
C1 O1 In1 120.51(11) . . ?
C9B S2 C10A 120.7(4) . . ?
C9B S2 C9A 35.9(3) . . ?
C10A S2 C9A 103.7(3) . . ?
C9B S2 C10B 112.2(5) . . ?
C10A S2 C10B 13.7(4) . . ?
C9A S2 C10B 90.8(4) . . ?
C9B S2 In1 101.2(2) . . ?
C10A S2 In1 117.4(2) . . ?
C9A S2 In1 83.57(10) . . ?
C10B S2 In1 111.9(4) . . ?
O1 C1 C2 108.08(18) . . ?
O1 C1 C4A 108.09(19) . . ?
C2 C1 C4A 110.7(2) . . ?
O1 C1 C9A 113.17(19) . . ?
C2 C1 C9A 117.5(2) . . ?
C4A C1 C9A 98.6(2) . . ?
O1 C1 C9B 107.0(3) . . ?
C2 C1 C9B 85.6(3) . . ?
C4A C1 C9B 133.7(3) . . ?
C9A C1 C9B 39.0(3) . . ?
C1 C9A S2 108.2(2) . . ?
S2 C9B C1 113.7(4) . . ?
C12A C10A C11A 111.2(7) . . ?
C12A C10A C13A 110.0(7) . . ?
C11A C10A C13A 109.3(7) . . ?
C12A C10A S2 111.8(5) . . ?
C11A C10A S2 112.9(5) . . ?
C13A C10A S2 101.1(5) . . ?
C12B C10B C13B 111.7(12) . . ?
C12B C10B C11B 110.2(11) . . ?
C13B C10B C11B 112.6(10) . . ?
C12B C10B S2 111.0(10) . . ?
C13B C10B S2 104.1(8) . . ?
C11B C10B S2 106.9(9) . . ?
C5 S1A C4A 105.80(13) . . ?
C1 C4A S1A 115.6(2) . . ?
C31A S5A C30 106.2(2) . . ?
C34A C31A C32A 109.8(6) . . ?
C34A C31A C33A 108.5(5) . . ?
C32A C31A C33A 110.5(5) . . ?
C34A C31A S5A 111.7(4) . . ?
C32A C31A S5A 111.2(4) . . ?
C33A C31A S5A 104.9(5) . . ?
C31B S5B C30 95.3(6) . . ?
C32B C31B C34B 110.5(17) . . ?
C32B C31B C33B 110.6(16) . . ?
C34B C31B C33B 110.1(16) . . ?
C32B C31B S5B 108.9(14) . . ?
C34B C31B S5B 112.5(14) . . ?
C33B C31B S5B 104.1(15) . . ?
C14 O2 In1 122.79(12) . . ?
C3 C2 C1 114.9(2) . . ?
C17 S3 C18 105.14(12) . . ?
C27 O3 In1 129.26(12) . . ?
C22 S4 C23 104.11(12) . . ?
C22 S4 In1 90.39(7) . . ?
C23 S4 In1 117.98(9) . . ?
C8 C5 C7 110.2(3) . . ?
C8 C5 C6 108.3(3) . . ?
C7 C5 C6 111.3(3) . . ?
C8 C5 S1A 117.6(3) . . ?
C7 C5 S1A 103.8(2) . . ?
C6 C5 S1A 105.5(3) . . ?
C8 C5 S1B 97.8(3) . . ?
C7 C5 S1B 104.9(2) . . ?
C6 C5 S1B 123.3(3) . . ?
S1A C5 S1B 21.77(13) . . ?
C35 S6 C36 104.85(11) . . ?
C35 S6 In1 89.92(8) . . ?
C36 S6 In1 119.43(9) . . ?
O2 C14 C22 111.19(16) . . ?
O2 C14 C17 109.01(16) . . ?
C22 C14 C17 111.07(18) . . ?
O2 C14 C15 107.59(16) . . ?
C22 C14 C15 106.84(16) . . ?
C17 C14 C15 111.08(16) . . ?
C16 C15 C14 114.30(19) . . ?
C14 C17 S3 112.21(14) . . ?
C19 C18 C21 109.7(4) . . ?
C19 C18 C20 112.4(3) . . ?
C21 C18 C20 109.3(3) . . ?
C19 C18 S3 110.5(2) . . ?
C21 C18 S3 110.3(2) . . ?
C20 C18 S3 104.4(2) . . ?
C14 C22 S4 111.67(13) . . ?
C25 C23 C24 110.3(3) . . ?
C25 C23 C26 111.0(3) . . ?
C24 C23 C26 111.1(3) . . ?
C25 C23 S4 108.9(2) . . ?
C24 C23 S4 103.9(2) . . ?
C26 C23 S4 111.28(19) . . ?
O3 C27 C30 107.50(19) . . ?
O3 C27 C28 108.0(2) . . ?
C30 C27 C28 111.7(2) . . ?
O3 C27 C35 112.21(19) . . ?
C30 C27 C35 110.6(2) . . ?
C28 C27 C35 106.82(19) . . ?
C29 C28 C27 113.8(2) . . ?
C27 C30 S5A 118.2(2) . . ?
C27 C30 S5B 96.5(4) . . ?
S5A C30 S5B 22.2(2) . . ?
C27 C35 S6 109.29(15) . . ?
C37 C36 C38 110.6(3) . . ?
C37 C36 C39 112.0(3) . . ?
C38 C36 C39 110.2(2) . . ?
C37 C36 S6 112.02(17) . . ?
C38 C36 S6 103.73(18) . . ?
C39 C36 S6 107.9(2) . . ?
C40A C41A C42A 110.6(8) . . ?
C43A C42A C41A 110.7(7) . . ?
C44A C43A C42A 107.3(7) . . ?
C40B C41B C42B 123(2) . . ?
C41B C42B C43B 136(3) . . ?
C44B C43B C42B 116(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        32.66
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.714
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1004497'


_audit_update_record             
;
2014-05-21 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Gallium tris[1-tert.-butylthio-3-(diethylamino)propan-2-olate] 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H72 Ga N3 O3 S3'
_chemical_formula_sum            'C33 H72 Ga N3 O3 S3'
_chemical_formula_weight         724.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'

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

_cell_length_a                   10.9239(16)
_cell_length_b                   12.8002(18)
_cell_length_c                   17.470(4)
_cell_angle_alpha                108.527(4)
_cell_angle_beta                 97.665(4)
_cell_angle_gamma                108.690(2)
_cell_volume                     2117.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5287
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.03

_exptl_crystal_description       Rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11387
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7385
_reflns_number_gt                5897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0954P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7385
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Ga1 Ga 0.65657(3) 0.74072(3) 0.68450(2) 0.02362(13) Uani 1 1 d . . .
S1 S 0.35276(8) 0.28376(7) 0.62173(5) 0.0291(2) Uani 1 1 d . . .
S2 S 0.91190(9) 1.17291(7) 0.65318(6) 0.0362(2) Uani 1 1 d . . .
S3 S 0.84590(9) 1.09153(8) 0.95702(6) 0.0402(2) Uani 1 1 d . . .
O1 O 0.6195(2) 0.58296(17) 0.61625(13) 0.0267(5) Uani 1 1 d . . .
O2 O 0.6545(2) 0.87120(18) 0.65938(15) 0.0304(5) Uani 1 1 d . . .
O3 O 0.6840(2) 0.75255(19) 0.79382(14) 0.0357(6) Uani 1 1 d . . .
N1 N 0.4340(2) 0.6743(2) 0.66144(16) 0.0251(6) Uani 1 1 d . . .
N2 N 0.8625(2) 0.7971(2) 0.66823(16) 0.0248(6) Uani 1 1 d . . .
N3 N 0.6723(3) 0.7481(2) 0.96159(17) 0.0362(7) Uani 1 1 d . . .
C1 C 0.4929(3) 0.4957(3) 0.6085(2) 0.0251(7) Uani 1 1 d . . .
H1 H 0.4401 0.4579 0.5487 0.030 Uiso 1 1 calc R . .
C2 C 0.4127(3) 0.5534(3) 0.6629(2) 0.0266(7) Uani 1 1 d . . .
H2A H 0.3162 0.5017 0.6412 0.032 Uiso 1 1 calc R . .
H2B H 0.4423 0.5610 0.7212 0.032 Uiso 1 1 calc R . .
C3 C 0.3718(3) 0.6650(3) 0.57601(19) 0.0283(7) Uani 1 1 d . . .
H3A H 0.4073 0.6182 0.5347 0.034 Uiso 1 1 calc R . .
H3B H 0.4008 0.7463 0.5754 0.034 Uiso 1 1 calc R . .
C4 C 0.2168(3) 0.6069(3) 0.5471(2) 0.0384(8) Uani 1 1 d . . .
H4A H 0.1862 0.6047 0.4911 0.058 Uiso 1 1 calc R . .
H4B H 0.1799 0.6538 0.5863 0.058 Uiso 1 1 calc R . .
H4C H 0.1864 0.5253 0.5457 0.058 Uiso 1 1 calc R . .
C5 C 0.3831(3) 0.7389(3) 0.7290(2) 0.0312(7) Uani 1 1 d . . .
H5A H 0.4366 0.7510 0.7838 0.037 Uiso 1 1 calc R . .
H5B H 0.2892 0.6880 0.7222 0.037 Uiso 1 1 calc R . .
C6 C 0.3885(3) 0.8610(3) 0.7300(2) 0.0350(8) Uani 1 1 d . . .
H6A H 0.3707 0.9045 0.7817 0.053 Uiso 1 1 calc R . .
H6B H 0.3207 0.8489 0.6817 0.053 Uiso 1 1 calc R . .
H6C H 0.4775 0.9072 0.7271 0.053 Uiso 1 1 calc R . .
C7 C 0.5162(3) 0.3982(3) 0.6358(2) 0.0269(7) Uani 1 1 d . . .
H7A H 0.5677 0.4340 0.6952 0.032 Uiso 1 1 calc R . .
H7B H 0.5680 0.3617 0.6015 0.032 Uiso 1 1 calc R . .
C8 C 0.3923(3) 0.1629(3) 0.6413(2) 0.0301(7) Uani 1 1 d . . .
C9 C 0.2521(4) 0.0656(3) 0.6231(3) 0.0463(10) Uani 1 1 d . . .
H9A H 0.2617 -0.0008 0.6362 0.069 Uiso 1 1 calc R . .
H9B H 0.2056 0.0364 0.5639 0.069 Uiso 1 1 calc R . .
H9C H 0.2001 0.0996 0.6578 0.069 Uiso 1 1 calc R . .
C10 C 0.4702(4) 0.1149(3) 0.5807(2) 0.0436(9) Uani 1 1 d . . .
H10A H 0.4783 0.0437 0.5868 0.065 Uiso 1 1 calc R . .
H10B H 0.5597 0.1764 0.5939 0.065 Uiso 1 1 calc R . .
H10C H 0.4220 0.0941 0.5231 0.065 Uiso 1 1 calc R . .
C11 C 0.4705(4) 0.2060(3) 0.7328(2) 0.0433(9) Uani 1 1 d . . .
H11A H 0.4823 0.1387 0.7434 0.065 Uiso 1 1 calc R . .
H11B H 0.4207 0.2386 0.7700 0.065 Uiso 1 1 calc R . .
H11C H 0.5584 0.2682 0.7432 0.065 Uiso 1 1 calc R . .
C12 C 0.7747(3) 0.9467(3) 0.6501(2) 0.0283(7) Uani 1 1 d . . .
H12 H 0.7690 0.9251 0.5891 0.034 Uiso 1 1 calc R . .
C13 C 0.8960(3) 0.9290(3) 0.69148(19) 0.0258(7) Uani 1 1 d . . .
H13A H 0.9748 0.9639 0.6722 0.031 Uiso 1 1 calc R . .
H13B H 0.9182 0.9700 0.7530 0.031 Uiso 1 1 calc R . .
C14 C 0.9688(3) 0.7798(3) 0.7220(2) 0.0293(7) Uani 1 1 d . . .
H14A H 0.9799 0.8271 0.7814 0.035 Uiso 1 1 calc R . .
H14B H 1.0550 0.8116 0.7086 0.035 Uiso 1 1 calc R . .
C15 C 0.9382(4) 0.6505(3) 0.7109(3) 0.0447(9) Uani 1 1 d . . .
H15A H 1.0038 0.6475 0.7534 0.067 Uiso 1 1 calc R . .
H15B H 0.9432 0.6057 0.6551 0.067 Uiso 1 1 calc R . .
H15C H 0.8481 0.6150 0.7170 0.067 Uiso 1 1 calc R . .
C16 C 0.8471(3) 0.7345(3) 0.57645(19) 0.0276(7) Uani 1 1 d . . .
H16A H 0.7673 0.7377 0.5446 0.033 Uiso 1 1 calc R . .
H16B H 0.8291 0.6493 0.5651 0.033 Uiso 1 1 calc R . .
C17 C 0.9665(3) 0.7834(3) 0.5421(2) 0.0346(8) Uani 1 1 d . . .
H17A H 0.9481 0.7324 0.4832 0.052 Uiso 1 1 calc R . .
H17B H 1.0475 0.7840 0.5743 0.052 Uiso 1 1 calc R . .
H17C H 0.9797 0.8649 0.5471 0.052 Uiso 1 1 calc R . .
C18 C 0.7885(3) 1.0774(3) 0.6890(2) 0.0326(7) Uani 1 1 d . . .
H18A H 0.8167 1.1061 0.7508 0.039 Uiso 1 1 calc R . .
H18B H 0.7007 1.0823 0.6732 0.039 Uiso 1 1 calc R . .
C19 C 0.9818(3) 1.3202(3) 0.7426(2) 0.0300(7) Uani 1 1 d . . .
C20 C 1.0623(4) 1.3125(3) 0.8184(2) 0.0491(10) Uani 1 1 d . . .
H20A H 1.1007 1.3910 0.8645 0.074 Uiso 1 1 calc R . .
H20B H 1.1344 1.2875 0.8029 0.074 Uiso 1 1 calc R . .
H20C H 1.0030 1.2541 0.8359 0.074 Uiso 1 1 calc R . .
C21 C 0.8697(4) 1.3624(3) 0.7639(3) 0.0417(9) Uani 1 1 d . . .
H21A H 0.9084 1.4411 0.8098 0.063 Uiso 1 1 calc R . .
H21B H 0.8072 1.3053 0.7809 0.063 Uiso 1 1 calc R . .
H21C H 0.8218 1.3678 0.7146 0.063 Uiso 1 1 calc R . .
C22 C 1.0775(3) 1.4050(3) 0.7108(2) 0.0382(8) Uani 1 1 d . . .
H22A H 1.1214 1.4847 0.7554 0.057 Uiso 1 1 calc R . .
H22B H 1.0264 1.4098 0.6624 0.057 Uiso 1 1 calc R . .
H22C H 1.1455 1.3742 0.6944 0.057 Uiso 1 1 calc R . .
C23 C 0.7687(3) 0.8507(3) 0.8677(2) 0.0332(8) Uani 1 1 d . . .
H23 H 0.8566 0.8865 0.8563 0.040 Uiso 1 1 calc R . .
C24 C 0.7943(3) 0.8073(3) 0.9386(2) 0.0358(8) Uani 1 1 d . . .
H24A H 0.8388 0.7506 0.9215 0.043 Uiso 1 1 calc R . .
H24B H 0.8568 0.8766 0.9888 0.043 Uiso 1 1 calc R . .
C25 C 0.6115(4) 0.6168(3) 0.9099(2) 0.0441(9) Uani 1 1 d . . .
H25A H 0.6603 0.5769 0.9344 0.053 Uiso 1 1 calc R . .
H25B H 0.6230 0.6035 0.8527 0.053 Uiso 1 1 calc R . .
C26 C 0.4619(4) 0.5589(3) 0.9040(3) 0.0548(11) Uani 1 1 d . . .
H26A H 0.4274 0.4739 0.8680 0.082 Uiso 1 1 calc R . .
H26B H 0.4129 0.5983 0.8803 0.082 Uiso 1 1 calc R . .
H26C H 0.4501 0.5676 0.9600 0.082 Uiso 1 1 calc R . .
C27 C 0.7045(4) 0.7684(3) 1.0516(2) 0.0496(10) Uani 1 1 d . . .
H27A H 0.7846 0.7509 1.0654 0.060 Uiso 1 1 calc R . .
H27B H 0.6290 0.7125 1.0625 0.060 Uiso 1 1 calc R . .
C28 C 0.7312(5) 0.8974(4) 1.1088(2) 0.0620(13) Uani 1 1 d . . .
H28A H 0.7483 0.9054 1.1673 0.093 Uiso 1 1 calc R . .
H28B H 0.6528 0.9159 1.0947 0.093 Uiso 1 1 calc R . .
H28C H 0.8094 0.9530 1.1008 0.093 Uiso 1 1 calc R . .
C29 C 0.7090(3) 0.9479(3) 0.8914(2) 0.0339(8) Uani 1 1 d . . .
H29A H 0.6413 0.9274 0.9224 0.041 Uiso 1 1 calc R . .
H29B H 0.6649 0.9531 0.8402 0.041 Uiso 1 1 calc R . .
C30 C 0.7588(4) 1.1942(3) 0.9937(2) 0.0375(8) Uani 1 1 d . . .
C31 C 0.6624(4) 1.1897(4) 0.9194(3) 0.0529(10) Uani 1 1 d . . .
H31A H 0.6205 1.2468 0.9395 0.079 Uiso 1 1 calc R . .
H31B H 0.5930 1.1090 0.8911 0.079 Uiso 1 1 calc R . .
H31C H 0.7120 1.2106 0.8801 0.079 Uiso 1 1 calc R . .
C32 C 0.8727(5) 1.3190(3) 1.0368(3) 0.0594(12) Uani 1 1 d . . .
H32A H 0.8353 1.3784 1.0604 0.089 Uiso 1 1 calc R . .
H32B H 0.9183 1.3390 0.9956 0.089 Uiso 1 1 calc R . .
H32C H 0.9369 1.3189 1.0816 0.089 Uiso 1 1 calc R . .
C33 C 0.6843(5) 1.1618(4) 1.0564(3) 0.0596(12) Uani 1 1 d . . .
H33A H 0.6407 1.2176 1.0763 0.089 Uiso 1 1 calc R . .
H33B H 0.7480 1.1669 1.1039 0.089 Uiso 1 1 calc R . .
H33C H 0.6164 1.0802 1.0291 0.089 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 O3 1.842(2) . ?
Ga1 O2 1.863(2) . ?
Ga1 O1 1.866(2) . ?
Ga1 N2 2.219(3) . ?
Ga1 N1 2.234(2) . ?
S1 C7 1.836(3) . ?
S1 C8 1.850(3) . ?
S2 C18 1.833(3) . ?
S2 C19 1.862(3) . ?
S3 C29 1.836(3) . ?
S3 C30 1.863(4) . ?
O1 C1 1.429(3) . ?
O2 C12 1.423(4) . ?
O3 C23 1.416(4) . ?
N1 C5 1.496(4) . ?
N1 C2 1.499(4) . ?
N1 C3 1.506(4) . ?
N2 C16 1.506(4) . ?
N2 C13 1.509(4) . ?
N2 C14 1.512(4) . ?
N3 C27 1.482(4) . ?
N3 C24 1.483(4) . ?
N3 C25 1.498(4) . ?
C1 C7 1.549(4) . ?
C1 C2 1.551(4) . ?
C3 C4 1.549(4) . ?
C5 C6 1.539(4) . ?
C8 C11 1.537(5) . ?
C8 C10 1.543(5) . ?
C8 C9 1.548(4) . ?
C12 C13 1.540(4) . ?
C12 C18 1.540(4) . ?
C14 C15 1.521(5) . ?
C16 C17 1.541(4) . ?
C19 C21 1.532(5) . ?
C19 C20 1.536(5) . ?
C19 C22 1.547(4) . ?
C23 C24 1.537(5) . ?
C23 C29 1.552(5) . ?
C25 C26 1.537(6) . ?
C27 C28 1.541(6) . ?
C30 C33 1.531(5) . ?
C30 C31 1.532(5) . ?
C30 C32 1.542(5) . ?

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
O3 Ga1 O2 120.09(10) . . ?
O3 Ga1 O1 107.91(10) . . ?
O2 Ga1 O1 131.75(10) . . ?
O3 Ga1 N2 103.06(10) . . ?
O2 Ga1 N2 83.56(9) . . ?
O1 Ga1 N2 90.67(9) . . ?
O3 Ga1 N1 93.58(10) . . ?
O2 Ga1 N1 89.19(9) . . ?
O1 Ga1 N1 82.97(9) . . ?
N2 Ga1 N1 163.32(9) . . ?
C7 S1 C8 104.71(14) . . ?
C18 S2 C19 103.43(15) . . ?
C29 S3 C30 103.92(16) . . ?
C1 O1 Ga1 116.75(17) . . ?
C12 O2 Ga1 118.28(18) . . ?
C23 O3 Ga1 129.4(2) . . ?
C5 N1 C2 108.8(2) . . ?
C5 N1 C3 113.3(2) . . ?
C2 N1 C3 111.3(2) . . ?
C5 N1 Ga1 115.61(18) . . ?
C2 N1 Ga1 97.00(17) . . ?
C3 N1 Ga1 109.79(18) . . ?
C16 N2 C13 111.4(2) . . ?
C16 N2 C14 111.7(2) . . ?
C13 N2 C14 109.3(2) . . ?
C16 N2 Ga1 105.38(17) . . ?
C13 N2 Ga1 99.92(17) . . ?
C14 N2 Ga1 118.56(19) . . ?
C27 N3 C24 110.5(3) . . ?
C27 N3 C25 109.7(3) . . ?
C24 N3 C25 110.8(3) . . ?
O1 C1 C7 109.1(2) . . ?
O1 C1 C2 111.2(2) . . ?
C7 C1 C2 109.8(2) . . ?
N1 C2 C1 110.1(2) . . ?
N1 C3 C4 115.7(3) . . ?
N1 C5 C6 114.2(3) . . ?
C1 C7 S1 108.7(2) . . ?
C11 C8 C10 111.0(3) . . ?
C11 C8 C9 110.7(3) . . ?
C10 C8 C9 110.2(3) . . ?
C11 C8 S1 110.7(2) . . ?
C10 C8 S1 111.2(2) . . ?
C9 C8 S1 102.8(2) . . ?
O2 C12 C13 110.2(2) . . ?
O2 C12 C18 109.1(2) . . ?
C13 C12 C18 111.2(3) . . ?
N2 C13 C12 109.1(2) . . ?
N2 C14 C15 114.2(3) . . ?
N2 C16 C17 116.6(2) . . ?
C12 C18 S2 110.8(2) . . ?
C21 C19 C20 111.7(3) . . ?
C21 C19 C22 110.5(3) . . ?
C20 C19 C22 109.4(3) . . ?
C21 C19 S2 110.5(2) . . ?
C20 C19 S2 110.1(2) . . ?
C22 C19 S2 104.3(2) . . ?
O3 C23 C24 110.0(3) . . ?
O3 C23 C29 110.6(3) . . ?
C24 C23 C29 112.5(3) . . ?
N3 C24 C23 114.6(3) . . ?
N3 C25 C26 113.4(3) . . ?
N3 C27 C28 112.6(3) . . ?
C23 C29 S3 108.3(2) . . ?
C33 C30 C31 110.8(3) . . ?
C33 C30 C32 110.5(3) . . ?
C31 C30 C32 110.4(3) . . ?
C33 C30 S3 110.2(3) . . ?
C31 C30 S3 110.5(2) . . ?
C32 C30 S3 104.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.645
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.085
