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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_database_code_depnum_ccdc_archive 'CCDC 1525942'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;
_audit_creation_date             2017-01-06
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 'x84441_0m in I4(1)/a'
_chemical_name_systematic        ?
_chemical_melting_point          ?


_cell_length_a                   24.003(3)
_cell_length_b                   24.003(3)
_cell_length_c                   85.886(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     49484(12)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,-y,z+1/2
x+1,y+1/2,-z+1
-x+1,-y+1/2,z+1
-y+3/4,x+1/4,z+1/4
y+3/4,-x+1/4,-z+1/4
-y+5/4,x+3/4,z+3/4
y+5/4,-x+3/4,-z+3/4
y+3/4,-x+3/4,z+3/4
-y+3/4,x+3/4,-z+3/4
y+5/4,-x+5/4,z+5/4
-y+5/4,x+5/4,-z+5/4

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ga 0.2307 1.6083 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C135.50 H135.50 Ga135.50 N135.50 S135.50 
# Dc =      2.34 Fooo =  22344.00 Mu =     78.46 M =   4363.50
# Found Formula = C192 H220 Ga70 N36 S112 
# Dc =      1.54 FOOO =  22344.00 Mu =     42.41 M =   2875.98

_chemical_formula_sum            'C192 H220 Ga70 N36 S112'
_chemical_formula_moiety         'C192 H220 Ga70 N36 S112'
_chemical_compound_source        ?
_chemical_formula_weight         11503.92


_cell_measurement_reflns_used    25427
_cell_measurement_theta_min      5.541
_cell_measurement_theta_max      26.571
_cell_measurement_temperature    100

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.050

_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             22344
_exptl_absorpt_coefficient_mu    4.241

# Sheldrick geometric approximatio 0.81 0.81 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_T_max  0.7454
_diffrn_measurement_device_type  
;
Bruker-Nonius APEX-2 CCD area-detector diffractometer
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            25427
_reflns_number_total             25427
_diffrn_reflns_av_R_equivalents  0.120
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 25427 
# Theoretical number of reflections is about 50609 


_diffrn_reflns_theta_min         0.881
_diffrn_reflns_theta_max         26.571
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        25.773
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       107
_reflns_limit_h_min              -20
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              107

_oxford_diffrn_Wilson_B_factor   3.54
_oxford_diffrn_Wilson_scale      16944.49

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.84
_refine_diff_density_max         1.81


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         11982
_refine_ls_number_restraints     453
_refine_ls_number_parameters     640
_oxford_refine_ls_R_factor_ref   0.0643
_refine_ls_wR_factor_ref         0.0719
_refine_ls_goodness_of_fit_ref   1.1295
_refine_ls_shift/su_max          0.0017220
_refine_ls_shift/su_mean         0.0000773


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        25326
_refine_ls_R_factor_all          0.1280
_refine_ls_wR_factor_all         0.1517

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13657
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_gt          0.0755

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.427 0.329 0.206 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ga1 Ga -0.5000 0.2500 0.405893(19) 0.0555 1.0000 Uani S TU . . . .
Ga2 Ga -0.44646(5) 0.15178(5) 0.375125(15) 0.0547 1.0000 Uani . U . . . .
Ga3 Ga -0.36197(6) 0.21195(6) 0.402874(17) 0.0696 1.0000 Uani . U . . . .
Ga4 Ga 0.08424(4) 0.09883(5) 0.483354(14) 0.0484 1.0000 Uani . U . . . .
Ga5 Ga 0.21665(4) 0.15832(5) 0.482998(14) 0.0475 1.0000 Uani . U . . . .
Ga6 Ga 0.16330(4) 0.06510(4) 0.515184(13) 0.0438 1.0000 Uani . U . . . .
Ga7 Ga 0.18909(5) 0.00795(5) 0.474063(14) 0.0511 1.0000 Uani . U . . . .
Ga8 Ga 0.35272(5) 0.19985(6) 0.484831(17) 0.0651 1.0000 Uani . U . . . .
Ga9 Ga 0.31269(5) 0.11814(5) 0.516248(14) 0.0489 1.0000 Uani . U . . . .
Ga10 Ga 0.33752(5) 0.06004(6) 0.475985(15) 0.0591 1.0000 Uani . U . . . .
Ga11 Ga 0.25820(5) 0.02671(5) 0.543391(14) 0.0510 1.0000 Uani . U . . . .
Ga12 Ga 0.28371(5) -0.03374(5) 0.507692(14) 0.0490 1.0000 Uani . U . . . .
Ga13 Ga 0.30349(6) -0.07822(6) 0.469401(16) 0.0675 1.0000 Uani . U . . . .
Ga14 Ga 0.35686(8) 0.75805(8) 0.340499(18) 0.0889 1.0000 Uani . U . . . .
Ga15 Ga 0.41703(8) 0.67618(8) 0.369139(19) 0.0919 1.0000 Uani . U . . . .
Ga16 Ga 0.5000 0.7500 0.39984(3) 0.0992 1.0000 Uani S TU . . . .
Ga17 Ga 0.5000 0.7500 0.33764(2) 0.0803 1.0000 Uani S TU . . . .
Ga18 Ga 0.42589(8) 0.83370(7) 0.368595(18) 0.0868 1.0000 Uani . U . . . .
S19 S -0.52253(11) 0.17420(12) 0.39061(3) 0.0528 1.0000 Uani . U . . . .
S20 S -0.46658(16) 0.07725(13) 0.36086(5) 0.0841 1.0000 Uani . U . . . .
S21 S -0.37290(13) 0.13210(14) 0.38979(4) 0.0717 1.0000 Uani . U . . . .
S22 S -0.42657(15) 0.23276(18) 0.42079(4) 0.0812 1.0000 Uani . U . . . .
S23 S 0.12872(11) 0.17722(11) 0.47621(4) 0.0537 1.0000 Uani . U . . . .
S24 S 0.07493(11) 0.08467(11) 0.50911(3) 0.0507 1.0000 Uani . U . . . .
S25 S 0.10000(12) 0.02381(12) 0.46852(3) 0.0553 1.0000 Uani . U . . . .
S26 S 0.21689(14) -0.06565(14) 0.46008(4) 0.0650 1.0000 Uani . U . . . .
S27 S 0.19325(10) -0.01150(10) 0.50074(3) 0.0444 1.0000 Uani . U . . . .
S28 S 0.16697(11) 0.04343(12) 0.54034(3) 0.0522 1.0000 Uani . U . . . .
S29 S 0.24667(11) 0.08224(12) 0.46859(3) 0.0525 1.0000 Uani . U . . . .
S30 S 0.22081(10) 0.14001(10) 0.50945(3) 0.0435 1.0000 Uani . U . . . .
S31 S 0.26882(11) 0.23246(12) 0.47759(4) 0.0564 1.0000 Uani . U . . . .
S32 S 0.39091(12) 0.13285(15) 0.47010(4) 0.0760 1.0000 Uani . U . . . .
S33 S 0.36607(12) 0.19167(13) 0.51060(4) 0.0636 1.0000 Uani . U . . . .
S34 S 0.31516(12) 0.10025(12) 0.54179(3) 0.0560 1.0000 Uani . U . . . .
S35 S 0.34274(10) 0.04009(11) 0.50225(3) 0.0498 1.0000 Uani . U . . . .
S36 S 0.36763(14) -0.01464(15) 0.46284(4) 0.0746 1.0000 Uani . U . . . .
S37 S 0.30256(13) -0.11146(12) 0.49378(4) 0.0593 1.0000 Uani . U . . . .
S38 S 0.28985(12) -0.05304(12) 0.53298(3) 0.0549 1.0000 Uani . U . . . .
Ga39 Ga 0.49239(9) 0.60636(10) 0.39685(2) 0.1146 1.0000 Uani . U . . . .
S40 S 0.4979(2) 0.6741(2) 0.41477(5) 0.1222 1.0000 Uani . U . . . .
S41 S 0.5696(2) 0.5891(2) 0.38280(5) 0.1130 1.0000 Uani . U . . . .
S42 S 0.4123(2) 0.6002(2) 0.38394(6) 0.1189 1.0000 Uani . U . . . .
S43 S 0.42047(18) 0.75503(18) 0.38455(4) 0.0899 1.0000 Uani . U . . . .
S44 S 0.34036(19) 0.68162(17) 0.35462(5) 0.0938 1.0000 Uani . U . . . .
S45 S 0.50482(18) 0.82918(15) 0.35307(4) 0.0823 1.0000 Uani . U . . . .
S46 S 0.34991(19) 0.83830(17) 0.35366(4) 0.0920 1.0000 Uani . U . . . .
S47 S 0.42386(19) 0.75220(17) 0.32257(4) 0.0867 1.0000 Uani . U . . . .
N48 N 0.4001(5) 0.2624(5) 0.47828(12) 0.095(4) 1.0000 Uiso D U . . . .
C49 C 0.3878(5) 0.3154(5) 0.48030(13) 0.080(4) 1.0000 Uiso D U . . . .
C50 C 0.4105(5) 0.3640(5) 0.47483(13) 0.088(4) 1.0000 Uiso D U . . . .
C51 C 0.4506(5) 0.3523(7) 0.46361(14) 0.113(6) 1.0000 Uiso D U . . . .
C52 C 0.4717(9) 0.4062(9) 0.4557(2) 0.139(7) 1.0000 Uiso D U . . . .
C53 C 0.4960(7) 0.3934(6) 0.44014(18) 0.101(5) 1.0000 Uiso D U . . . .
C54 C 0.4945(5) 0.4448(6) 0.43003(17) 0.094(5) 1.0000 Uiso D U . . . .
C55 C 0.4704(4) 0.4429(6) 0.41539(17) 0.087(4) 1.0000 Uiso . U . . . .
C56 C 0.4714(4) 0.4904(7) 0.40630(18) 0.091(4) 1.0000 Uiso . U . . . .
N57 N 0.4927(4) 0.5366(5) 0.41067(15) 0.095(4) 1.0000 Uiso . U . . . .
N58 N 0.2859(6) 0.7613(6) 0.32814(17) 0.112(4) 1.0000 Uiso D U . . . .
C59 C 0.2783(8) 0.7704(9) 0.31120(18) 0.128(6) 1.0000 Uiso D U . . . .
C61 C 0.5175(5) 0.5406(8) 0.4254(2) 0.120(6) 1.0000 Uiso . U . . . .
C62 C 0.5174(5) 0.4941(8) 0.4346(2) 0.114(6) 1.0000 Uiso . U . . . .
C63 C 0.4705(6) 0.3010(7) 0.45851(17) 0.119(6) 1.0000 Uiso D U . . . .
C64 C 0.4453(7) 0.2551(8) 0.46551(19) 0.142(7) 1.0000 Uiso D U . . . .
N65 N 0.3272(5) -0.1471(5) 0.45702(13) 0.076(3) 1.0000 Uiso . U . . . .
C66 C 0.3535(7) -0.1403(7) 0.4430(2) 0.103(5) 1.0000 Uiso . U . . . .
C67 C 0.3628(8) -0.1848(8) 0.4333(2) 0.113(6) 1.0000 Uiso . U . . . .
C68 C 0.3429(7) -0.2352(7) 0.4369(2) 0.096(5) 1.0000 Uiso . U . . . .
C69 C 0.3198(7) -0.2418(7) 0.4513(2) 0.093(4) 1.0000 Uiso . U . . . .
C70 C 0.3114(6) -0.1975(7) 0.46086(18) 0.088(4) 1.0000 Uiso . U . . . .
C71 C 0.3470(10) -0.2884(10) 0.4257(3) 0.155(8) 1.0000 Uiso . U . . . .
N72 N 0.2606(4) 0.0085(3) 0.56643(12) 0.062(2) 1.0000 Uiso . U . . . .
C73 C 0.2160(8) -0.0049(4) 0.5740(2) 0.111(5) 1.0000 Uiso . U . . . .
C74 C 0.2146(9) -0.0173(4) 0.5901(3) 0.125(6) 1.0000 Uiso . U . . . .
C75 C 0.2609(6) -0.0154(4) 0.59836(18) 0.083(4) 1.0000 Uiso . U . . . .
C76 C 0.3095(10) -0.0007(5) 0.5910(3) 0.142(7) 1.0000 Uiso . U . . . .
C77 C 0.3059(9) 0.0109(4) 0.5743(2) 0.122(6) 1.0000 Uiso . U . . . .
C78 C 0.2617(10) -0.0286(10) 0.6158(3) 0.146(8) 1.0000 Uiso . U . . . .
N79 N 0.0046(3) 0.1175(3) 0.47749(9) 0.0458(19) 1.0000 Uiso . U . . . .
C80 C -0.0087(5) 0.1672(5) 0.47143(13) 0.056(3) 1.0000 Uiso . U . . . .
C81 C -0.0616(4) 0.1800(4) 0.46671(13) 0.052(3) 1.0000 Uiso . U . . . .
C82 C -0.1036(4) 0.1409(4) 0.46813(12) 0.050(3) 1.0000 Uiso . U . . . .
C83 C -0.1603(4) 0.1523(4) 0.46145(13) 0.052(3) 1.0000 Uiso . U . . . .
C84 C -0.1584(7) 0.1383(7) 0.4444(2) 0.097(5) 1.0000 Uiso . U . . . .
C85 C -0.2082(6) 0.1566(6) 0.43468(16) 0.075(4) 1.0000 Uiso . U . . . .
C86 C -0.2592(5) 0.1656(5) 0.44148(15) 0.070(3) 1.0000 Uiso . U . . . .
C87 C -0.3025(6) 0.1831(6) 0.43244(16) 0.076(4) 1.0000 Uiso . U . . . .
N88 N -0.2970(4) 0.1913(4) 0.41649(12) 0.068(3) 1.0000 Uiso . U . . . .
C89 C -0.2475(7) 0.1846(6) 0.41011(18) 0.089(4) 1.0000 Uiso . U . . . .
C90 C -0.2017(7) 0.1681(7) 0.4189(2) 0.103(5) 1.0000 Uiso . U . . . .
C91 C -0.0901(5) 0.0897(5) 0.47440(14) 0.060(3) 1.0000 Uiso . U . . . .
C92 C -0.0362(5) 0.0788(5) 0.47898(13) 0.054(3) 1.0000 Uiso . U . . . .
N94 N 0.1652(4) 0.3483(4) 0.51015(12) 0.068(3) 1.0000 Uiso . U . . . .
C95 C 0.1709(5) 0.2939(5) 0.50908(14) 0.062(3) 1.0000 Uiso . U . . . .
C96 C 0.1253(6) 0.2606(6) 0.51026(17) 0.085(4) 1.0000 Uiso . U . . . .
C97 C 0.0745(6) 0.2841(6) 0.51248(18) 0.086(4) 1.0000 Uiso . U . . . .
C98 C 0.0681(5) 0.3418(5) 0.51447(14) 0.064(3) 1.0000 Uiso . U . . . .
C99 C 0.1157(5) 0.3730(5) 0.51311(14) 0.064(3) 1.0000 Uiso . U . . . .
C101 C 0.2614(7) 0.3967(6) 0.3474(2) 0.127(7) 1.0000 Uiso D U . . . .
N102 N 0.3135(7) 0.3813(6) 0.3436(2) 0.166(7) 1.0000 Uiso D U . . . .
C103 C 0.2247(9) 0.4314(6) 0.3393(2) 0.149(8) 1.0000 Uiso D U . . . .
C104 C 0.2440(9) 0.4523(7) 0.3255(3) 0.193(11) 1.0000 Uiso D U . . . .
C105 C 0.2977(9) 0.4354(6) 0.3218(2) 0.141(7) 1.0000 Uiso D U . . . .
C106 C 0.3340(9) 0.4016(6) 0.3299(2) 0.166(9) 1.0000 Uiso D U . . . .
C107 C 0.2168(9) 0.7680(11) 0.3071(3) 0.170(9) 1.0000 Uiso D . . . . .
H491 H 0.3567 0.3211 0.4869 0.0965 1.0000 Uiso . . . . . .
H501 H 0.4004 0.4003 0.4782 0.1051 1.0000 Uiso . . . . . .
H521 H 0.4994 0.4229 0.4621 0.1671 1.0000 Uiso . . . . . .
H522 H 0.4414 0.4313 0.4545 0.1671 1.0000 Uiso . . . . . .
H531 H 0.5335 0.3815 0.4414 0.1212 1.0000 Uiso . . . . . .
H532 H 0.4750 0.3646 0.4353 0.1212 1.0000 Uiso . . . . . .
H551 H 0.4534 0.4097 0.4117 0.1039 1.0000 Uiso . . . . . .
H561 H 0.4553 0.4885 0.3962 0.1093 1.0000 Uiso . . . . . .
H591 H 0.2930 0.8059 0.3085 0.1527 1.0000 Uiso . . . . . .
H592 H 0.2979 0.7423 0.3056 0.1527 1.0000 Uiso . . . . . .
H611 H 0.5338 0.5745 0.4288 0.1444 1.0000 Uiso . . . . . .
H621 H 0.5342 0.4963 0.4446 0.1369 1.0000 Uiso . . . . . .
H631 H 0.4989 0.2976 0.4509 0.1422 1.0000 Uiso . . . . . .
H641 H 0.4560 0.2187 0.4624 0.1699 1.0000 Uiso . . . . . .
H661 H 0.3656 -0.1042 0.4399 0.1238 1.0000 Uiso . . . . . .
H671 H 0.3834 -0.1797 0.4240 0.1355 1.0000 Uiso . . . . . .
H691 H 0.3093 -0.2780 0.4547 0.1121 1.0000 Uiso . . . . . .
H701 H 0.2937 -0.2033 0.4706 0.1054 1.0000 Uiso . . . . . .
H711 H 0.3302 -0.3195 0.4307 0.1860 1.0000 Uiso . . . . . .
H712 H 0.3850 -0.2964 0.4236 0.1860 1.0000 Uiso . . . . . .
H713 H 0.3282 -0.2808 0.4162 0.1860 1.0000 Uiso . . . . . .
H731 H 0.1819 -0.0065 0.5684 0.1327 1.0000 Uiso . . . . . .
H741 H 0.1804 -0.0269 0.5950 0.1500 1.0000 Uiso . . . . . .
H761 H 0.3438 0.0018 0.5965 0.1704 1.0000 Uiso . . . . . .
H771 H 0.3392 0.0207 0.5690 0.1468 1.0000 Uiso . . . . . .
H781 H 0.2986 -0.0251 0.6196 0.1747 1.0000 Uiso . . . . . .
H782 H 0.2380 -0.0033 0.6211 0.1747 1.0000 Uiso . . . . . .
H783 H 0.2489 -0.0656 0.6174 0.1747 1.0000 Uiso . . . . . .
H801 H 0.0196 0.1946 0.4704 0.0673 1.0000 Uiso . . . . . .
H811 H -0.0695 0.2157 0.4625 0.0619 1.0000 Uiso . . . . . .
H831 H -0.1873 0.1299 0.4665 0.0622 1.0000 Uiso . . . . . .
H832 H -0.1694 0.1905 0.4628 0.0622 1.0000 Uiso . . . . . .
H841 H -0.1552 0.0990 0.4435 0.1160 1.0000 Uiso . . . . . .
H842 H -0.1261 0.1554 0.4401 0.1160 1.0000 Uiso . . . . . .
H861 H -0.2642 0.1597 0.4523 0.0843 1.0000 Uiso . . . . . .
H871 H -0.3376 0.1899 0.4372 0.0912 1.0000 Uiso . . . . . .
H891 H -0.2430 0.1913 0.3993 0.1068 1.0000 Uiso . . . . . .
H901 H -0.1662 0.1646 0.4141 0.1239 1.0000 Uiso . . . . . .
H911 H -0.1180 0.0619 0.4756 0.0717 1.0000 Uiso . . . . . .
H921 H -0.0275 0.0434 0.4833 0.0651 1.0000 Uiso . . . . . .
H951 H 0.2067 0.2781 0.5075 0.0742 1.0000 Uiso . . . . . .
H961 H 0.1290 0.2213 0.5095 0.1026 1.0000 Uiso . . . . . .
H971 H 0.0424 0.2609 0.5127 0.1033 1.0000 Uiso . . . . . .
H981 H 0.0330 0.3582 0.5166 0.0772 1.0000 Uiso . . . . . .
H991 H 0.1139 0.4124 0.5143 0.0768 1.0000 Uiso . . . . . .
H1011 H 0.2475 0.3819 0.3569 0.1524 1.0000 Uiso . . . . . .
H1031 H 0.1886 0.4399 0.3431 0.1783 1.0000 Uiso . . . . . .
H1041 H 0.2226 0.4762 0.3190 0.2319 1.0000 Uiso . . . . . .
H1051 H 0.3115 0.4493 0.3122 0.1691 1.0000 Uiso . . . . . .
H1061 H 0.3704 0.3932 0.3262 0.1995 1.0000 Uiso . . . . . .
H1071 H 0.2126 0.7739 0.2962 0.2032 1.0000 Uiso . . . . . .
H1072 H 0.1975 0.7961 0.3126 0.2032 1.0000 Uiso . . . . . .
H1073 H 0.2024 0.7325 0.3097 0.2032 1.0000 Uiso . . . . . .
H581 H 0.2650 0.7903 0.3329 0.1344 1.0000 Uiso . . . . . .
H582 H 0.2683 0.7265 0.3301 0.1344 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.012003(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 . S19 8_354 2.308(3) yes
Ga1 . S22 8_354 2.217(3) yes
Ga1 . S19 . 2.308(3) yes
Ga1 . S22 . 2.217(3) yes
Ga2 . S19 14_455 2.326(3) yes
Ga2 . S19 . 2.322(3) yes
Ga2 . S20 . 2.222(4) yes
Ga2 . S21 . 2.220(3) yes
Ga3 . S20 14_455 2.242(4) yes
Ga3 . S21 . 2.237(4) yes
Ga3 . S22 . 2.241(4) yes
Ga3 . N88 . 2.011(10) yes
Ga4 . S23 . 2.249(3) yes
Ga4 . S24 . 2.249(3) yes
Ga4 . S25 . 2.238(3) yes
Ga4 . N79 . 2.028(8) yes
Ga5 . S23 . 2.236(3) yes
Ga5 . S29 . 2.321(3) yes
Ga5 . S30 . 2.316(3) yes
Ga5 . S31 . 2.225(3) yes
Ga6 . S24 . 2.234(3) yes
Ga6 . S27 . 2.332(3) yes
Ga6 . S28 . 2.224(3) yes
Ga6 . S30 . 2.320(3) yes
Ga7 . S25 . 2.223(3) yes
Ga7 . S26 . 2.238(3) yes
Ga7 . S27 . 2.340(3) yes
Ga7 . S29 . 2.305(3) yes
Ga8 . S31 . 2.248(3) yes
Ga8 . S32 . 2.242(4) yes
Ga8 . S33 . 2.245(4) yes
Ga8 . N48 . 1.966(12) yes
Ga9 . S30 . 2.341(3) yes
Ga9 . S33 . 2.234(3) yes
Ga9 . S34 . 2.236(3) yes
Ga9 . S35 . 2.340(3) yes
Ga10 . S29 . 2.333(3) yes
Ga10 . S32 . 2.225(3) yes
Ga10 . S35 . 2.309(3) yes
Ga10 . S36 . 2.238(4) yes
Ga11 . S28 . 2.242(3) yes
Ga11 . S34 . 2.237(3) yes
Ga11 . S38 . 2.245(3) yes
Ga11 . N72 . 2.027(10) yes
Ga12 . S27 . 2.315(3) yes
Ga12 . S35 . 2.317(3) yes
Ga12 . S37 . 2.261(3) yes
Ga12 . S38 . 2.225(3) yes
Ga13 . S26 . 2.248(4) yes
Ga13 . S36 . 2.240(4) yes
Ga13 . S37 . 2.240(3) yes
Ga13 . N65 . 2.045(11) yes
Ga14 . S44 . 2.235(4) yes
Ga14 . S46 . 2.239(5) yes
Ga14 . S47 . 2.231(4) yes
Ga14 . N58 . 2.009(15) yes
Ga15 . S45 8_564 2.332(4) yes
Ga15 . S42 . 2.226(4) yes
Ga15 . S43 . 2.311(5) yes
Ga15 . S44 . 2.227(5) yes
Ga16 . S43 8_564 2.320(4) yes
Ga16 . S40 8_564 2.228(5) yes
Ga16 . S40 . 2.228(5) yes
Ga16 . S43 . 2.320(4) yes
Ga17 . S45 8_564 2.320(4) yes
Ga17 . S47 8_564 2.240(4) yes
Ga17 . S45 . 2.320(4) yes
Ga17 . S47 . 2.240(4) yes
Ga18 . S41 8_564 2.221(5) yes
Ga18 . S43 . 2.337(4) yes
Ga18 . S45 . 2.319(4) yes
Ga18 . S46 . 2.233(5) yes
Ga39 . S40 . 2.243(6) yes
Ga39 . S41 . 2.251(6) yes
Ga39 . S42 . 2.224(5) yes
Ga39 . N57 . 2.053(13) yes
N48 . C49 . 1.317(8) yes
N48 . C64 . 1.55(2) yes
C49 . C50 . 1.372(9) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.390(9) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.55(3) yes
C51 . C63 . 1.391(9) yes
C52 . C53 . 1.491(9) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C53 . C54 . 1.510(9) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . C55 . 1.39(2) yes
C54 . C62 . 1.36(2) yes
C55 . C56 . 1.38(2) yes
C55 . H551 . 0.950 no
C56 . N57 . 1.278(18) yes
C56 . H561 . 0.950 no
N57 . C61 . 1.40(2) yes
N58 . C59 . 1.482(9) yes
N58 . H581 . 0.950 no
N58 . H582 . 0.950 no
C59 . C107 . 1.520(9) yes
C59 . H591 . 0.952 no
C59 . H592 . 0.951 no
C61 . C62 . 1.37(2) yes
C61 . H611 . 0.950 no
C62 . H621 . 0.950 no
C63 . C64 . 1.393(9) yes
C63 . H631 . 0.950 no
C64 . H641 . 0.950 no
N65 . C66 . 1.371(19) yes
N65 . C70 . 1.311(17) yes
C66 . C67 . 1.37(2) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.34(2) yes
C67 . H671 . 0.950 no
C68 . C69 . 1.36(2) yes
C68 . C71 . 1.60(3) yes
C69 . C70 . 1.36(2) yes
C69 . H691 . 0.950 no
C70 . H701 . 0.950 no
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C71 . H713 . 0.950 no
N72 . C73 . 1.295(19) yes
N72 . C77 . 1.28(2) yes
C73 . C74 . 1.41(3) yes
C73 . H731 . 0.950 no
C74 . C75 . 1.32(2) yes
C74 . H741 . 0.950 no
C75 . C76 . 1.37(3) yes
C75 . C78 . 1.53(3) yes
C76 . C77 . 1.46(3) yes
C76 . H761 . 0.950 no
C77 . H771 . 0.950 no
C78 . H781 . 0.950 no
C78 . H782 . 0.950 no
C78 . H783 . 0.950 no
N79 . C80 . 1.341(13) yes
N79 . C92 . 1.355(13) yes
C80 . C81 . 1.367(15) yes
C80 . H801 . 0.950 no
C81 . C82 . 1.382(14) yes
C81 . H811 . 0.950 no
C82 . C83 . 1.502(15) yes
C82 . C91 . 1.381(15) yes
C83 . C84 . 1.502(19) yes
C83 . H831 . 0.950 no
C83 . H832 . 0.950 no
C84 . C85 . 1.52(2) yes
C84 . H841 . 0.950 no
C84 . H842 . 0.950 no
C85 . C86 . 1.373(17) yes
C85 . C90 . 1.39(2) yes
C86 . C87 . 1.365(18) yes
C86 . H861 . 0.950 no
C87 . N88 . 1.390(16) yes
C87 . H871 . 0.950 no
N88 . C89 . 1.318(17) yes
C89 . C90 . 1.39(2) yes
C89 . H891 . 0.950 no
C90 . H901 . 0.950 no
C91 . C92 . 1.375(15) yes
C91 . H911 . 0.950 no
C92 . H921 . 0.950 no
N94 . C95 . 1.315(15) yes
N94 . C99 . 1.351(15) yes
C95 . C96 . 1.359(18) yes
C95 . H951 . 0.950 no
C96 . C97 . 1.357(19) yes
C96 . H961 . 0.950 no
C97 . C98 . 1.404(18) yes
C97 . H971 . 0.950 no
C98 . C99 . 1.372(16) yes
C98 . H981 . 0.950 no
C99 . H991 . 0.950 no
C101 . N102 . 1.343(9) yes
C101 . C103 . 1.396(9) yes
C101 . H1011 . 0.950 no
N102 . C106 . 1.367(9) yes
C103 . C104 . 1.368(9) yes
C103 . H1031 . 0.950 no
C104 . C105 . 1.386(9) yes
C104 . H1041 . 0.950 no
C105 . C106 . 1.379(9) yes
C105 . H1051 . 0.950 no
C106 . H1061 . 0.950 no
C107 . H1071 . 0.951 no
C107 . H1072 . 0.948 no
C107 . H1073 . 0.947 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S19 8_354 Ga1 . S22 8_354 111.56(13) yes
S19 8_354 Ga1 . S19 . 110.66(15) yes
S22 8_354 Ga1 . S19 . 106.80(12) yes
S19 8_354 Ga1 . S22 . 106.80(12) yes
S22 8_354 Ga1 . S22 . 109.5(2) yes
S19 . Ga1 . S22 . 111.56(13) yes
S19 14_455 Ga2 . S19 . 109.40(14) yes
S19 14_455 Ga2 . S20 . 111.01(15) yes
S19 . Ga2 . S20 . 109.36(14) yes
S19 14_455 Ga2 . S21 . 108.25(12) yes
S19 . Ga2 . S21 . 110.48(13) yes
S20 . Ga2 . S21 . 108.33(14) yes
S20 14_455 Ga3 . S21 . 115.77(16) yes
S20 14_455 Ga3 . S22 . 116.60(17) yes
S21 . Ga3 . S22 . 117.05(14) yes
S20 14_455 Ga3 . N88 . 101.9(3) yes
S21 . Ga3 . N88 . 99.9(3) yes
S22 . Ga3 . N88 . 101.1(3) yes
S23 . Ga4 . S24 . 116.23(12) yes
S23 . Ga4 . S25 . 115.96(12) yes
S24 . Ga4 . S25 . 117.06(11) yes
S23 . Ga4 . N79 . 101.3(2) yes
S24 . Ga4 . N79 . 100.6(2) yes
S25 . Ga4 . N79 . 101.3(2) yes
S23 . Ga5 . S29 . 108.28(12) yes
S23 . Ga5 . S30 . 109.56(11) yes
S29 . Ga5 . S30 . 111.12(10) yes
S23 . Ga5 . S31 . 108.33(11) yes
S29 . Ga5 . S31 . 110.09(12) yes
S30 . Ga5 . S31 . 109.41(11) yes
S24 . Ga6 . S27 . 109.52(11) yes
S24 . Ga6 . S28 . 108.28(11) yes
S27 . Ga6 . S28 . 108.68(10) yes
S24 . Ga6 . S30 . 110.63(10) yes
S27 . Ga6 . S30 . 108.34(10) yes
S28 . Ga6 . S30 . 111.35(11) yes
S25 . Ga7 . S26 . 107.89(13) yes
S25 . Ga7 . S27 . 106.53(11) yes
S26 . Ga7 . S27 . 110.80(11) yes
S25 . Ga7 . S29 . 113.62(11) yes
S26 . Ga7 . S29 . 108.82(12) yes
S27 . Ga7 . S29 . 109.18(11) yes
S31 . Ga8 . S32 . 117.38(14) yes
S31 . Ga8 . S33 . 115.52(13) yes
S32 . Ga8 . S33 . 115.80(13) yes
S31 . Ga8 . N48 . 100.0(3) yes
S32 . Ga8 . N48 . 98.6(4) yes
S33 . Ga8 . N48 . 105.5(3) yes
S30 . Ga9 . S33 . 108.00(10) yes
S30 . Ga9 . S34 . 108.22(11) yes
S33 . Ga9 . S34 . 110.46(12) yes
S30 . Ga9 . S35 . 109.98(10) yes
S33 . Ga9 . S35 . 110.14(12) yes
S34 . Ga9 . S35 . 110.00(11) yes
S29 . Ga10 . S32 . 107.28(12) yes
S29 . Ga10 . S35 . 111.35(10) yes
S32 . Ga10 . S35 . 110.70(13) yes
S29 . Ga10 . S36 . 110.33(14) yes
S32 . Ga10 . S36 . 109.16(14) yes
S35 . Ga10 . S36 . 108.01(12) yes
S28 . Ga11 . S34 . 116.66(11) yes
S28 . Ga11 . S38 . 115.88(12) yes
S34 . Ga11 . S38 . 116.19(12) yes
S28 . Ga11 . N72 . 100.4(3) yes
S34 . Ga11 . N72 . 102.3(3) yes
S38 . Ga11 . N72 . 101.3(2) yes
S27 . Ga12 . S35 . 110.20(10) yes
S27 . Ga12 . S37 . 103.98(11) yes
S35 . Ga12 . S37 . 113.72(11) yes
S27 . Ga12 . S38 . 111.22(10) yes
S35 . Ga12 . S38 . 108.40(12) yes
S37 . Ga12 . S38 . 109.32(11) yes
S26 . Ga13 . S36 . 117.03(14) yes
S26 . Ga13 . S37 . 111.80(12) yes
S36 . Ga13 . S37 . 118.99(14) yes
S26 . Ga13 . N65 . 100.4(3) yes
S36 . Ga13 . N65 . 103.2(3) yes
S37 . Ga13 . N65 . 101.6(3) yes
S44 . Ga14 . S46 . 114.78(16) yes
S44 . Ga14 . S47 . 116.78(18) yes
S46 . Ga14 . S47 . 117.14(17) yes
S44 . Ga14 . N58 . 99.7(4) yes
S46 . Ga14 . N58 . 99.8(4) yes
S47 . Ga14 . N58 . 104.4(4) yes
S45 8_564 Ga15 . S42 . 109.5(2) yes
S45 8_564 Ga15 . S43 . 110.81(16) yes
S42 . Ga15 . S43 . 110.23(18) yes
S45 8_564 Ga15 . S44 . 109.67(16) yes
S42 . Ga15 . S44 . 109.01(18) yes
S43 . Ga15 . S44 . 107.59(18) yes
S43 8_564 Ga16 . S40 8_564 110.48(18) yes
S43 8_564 Ga16 . S40 . 107.56(18) yes
S40 8_564 Ga16 . S40 . 109.7(3) yes
S43 8_564 Ga16 . S43 . 111.1(2) yes
S40 8_564 Ga16 . S43 . 107.56(18) yes
S40 . Ga16 . S43 . 110.48(18) yes
S45 8_564 Ga17 . S47 8_564 110.58(15) yes
S45 8_564 Ga17 . S45 . 110.30(19) yes
S47 8_564 Ga17 . S45 . 107.98(14) yes
S45 8_564 Ga17 . S47 . 107.98(14) yes
S47 8_564 Ga17 . S47 . 109.4(2) yes
S45 . Ga17 . S47 . 110.58(15) yes
S41 8_564 Ga18 . S43 . 110.78(18) yes
S41 8_564 Ga18 . S45 . 108.36(18) yes
S43 . Ga18 . S45 . 110.17(16) yes
S41 8_564 Ga18 . S46 . 108.3(2) yes
S43 . Ga18 . S46 . 109.36(16) yes
S45 . Ga18 . S46 . 109.83(15) yes
Ga2 12_345 S19 . Ga2 . 109.56(12) yes
Ga2 12_345 S19 . Ga1 . 109.41(12) yes
Ga2 . S19 . Ga1 . 108.91(11) yes
Ga3 12_345 S20 . Ga2 . 99.04(13) yes
Ga3 . S21 . Ga2 . 101.30(14) yes
Ga3 . S22 . Ga1 . 101.28(14) yes
Ga4 . S23 . Ga5 . 101.97(11) yes
Ga4 . S24 . Ga6 . 99.62(11) yes
Ga4 . S25 . Ga7 . 100.29(12) yes
Ga13 . S26 . Ga7 . 100.99(14) yes
Ga7 . S27 . Ga6 . 110.52(11) yes
Ga7 . S27 . Ga12 . 109.80(10) yes
Ga6 . S27 . Ga12 . 109.50(11) yes
Ga11 . S28 . Ga6 . 101.20(11) yes
Ga10 . S29 . Ga5 . 108.95(13) yes
Ga10 . S29 . Ga7 . 109.16(12) yes
Ga5 . S29 . Ga7 . 108.30(11) yes
Ga9 . S30 . Ga6 . 109.50(10) yes
Ga9 . S30 . Ga5 . 109.14(10) yes
Ga6 . S30 . Ga5 . 109.26(11) yes
Ga8 . S31 . Ga5 . 99.67(11) yes
Ga8 . S32 . Ga10 . 101.52(12) yes
Ga8 . S33 . Ga9 . 101.61(13) yes
Ga11 . S34 . Ga9 . 101.30(13) yes
Ga9 . S35 . Ga12 . 108.69(11) yes
Ga9 . S35 . Ga10 . 108.61(11) yes
Ga12 . S35 . Ga10 . 108.81(13) yes
Ga13 . S36 . Ga10 . 101.34(13) yes
Ga12 . S37 . Ga13 . 101.66(12) yes
Ga11 . S38 . Ga12 . 100.88(11) yes
S40 . Ga39 . S41 . 116.9(2) yes
S40 . Ga39 . S42 . 116.2(2) yes
S41 . Ga39 . S42 . 115.6(2) yes
S40 . Ga39 . N57 . 101.3(4) yes
S41 . Ga39 . N57 . 99.0(3) yes
S42 . Ga39 . N57 . 103.7(4) yes
Ga39 . S40 . Ga16 . 101.50(17) yes
Ga39 . S41 . Ga18 8_564 100.4(2) yes
Ga15 . S42 . Ga39 . 100.7(2) yes
Ga18 . S43 . Ga16 . 109.16(18) yes
Ga18 . S43 . Ga15 . 109.15(15) yes
Ga16 . S43 . Ga15 . 108.11(19) yes
Ga14 . S44 . Ga15 . 101.87(18) yes
Ga15 8_564 S45 . Ga17 . 109.45(17) yes
Ga15 8_564 S45 . Ga18 . 108.63(15) yes
Ga17 . S45 . Ga18 . 109.02(16) yes
Ga14 . S46 . Ga18 . 100.75(19) yes
Ga17 . S47 . Ga14 . 101.00(14) yes
Ga8 . N48 . C49 . 124.7(10) yes
Ga8 . N48 . C64 . 121.4(10) yes
C49 . N48 . C64 . 111.0(13) yes
N48 . C49 . C50 . 133.5(14) yes
N48 . C49 . H491 . 113.3 no
C50 . C49 . H491 . 113.3 no
C49 . C50 . C51 . 109.9(14) yes
C49 . C50 . H501 . 125.1 no
C51 . C50 . H501 . 125.1 no
C50 . C51 . C52 . 111.2(13) yes
C50 . C51 . C63 . 129.4(17) yes
C52 . C51 . C63 . 119.3(14) yes
C51 . C52 . C53 . 110.5(15) yes
C51 . C52 . H521 . 109.2 no
C53 . C52 . H521 . 109.2 no
C51 . C52 . H522 . 109.2 no
C53 . C52 . H522 . 109.2 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . C54 . 109.7(14) yes
C52 . C53 . H531 . 109.4 no
C54 . C53 . H531 . 109.4 no
C52 . C53 . H532 . 109.4 no
C54 . C53 . H532 . 109.4 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . C55 . 120.3(15) yes
C53 . C54 . C62 . 122.4(16) yes
C55 . C54 . C62 . 117.2(14) yes
C54 . C55 . C56 . 118.6(14) yes
C54 . C55 . H551 . 120.7 no
C56 . C55 . H551 . 120.7 no
C55 . C56 . N57 . 123.8(15) yes
C55 . C56 . H561 . 118.1 no
N57 . C56 . H561 . 118.1 no
Ga39 . N57 . C56 . 122.4(12) yes
Ga39 . N57 . C61 . 117.8(12) yes
C56 . N57 . C61 . 119.8(15) yes
Ga14 . N58 . C59 . 128.9(12) yes
Ga14 . N58 . H581 . 104.4 no
C59 . N58 . H581 . 104.4 no
Ga14 . N58 . H582 . 104.4 no
C59 . N58 . H582 . 104.4 no
H581 . N58 . H582 . 109.5 no
N58 . C59 . C107 . 110.1(17) yes
N58 . C59 . H591 . 109.2 no
C107 . C59 . H591 . 109.5 no
N58 . C59 . H592 . 109.2 no
C107 . C59 . H592 . 109.6 no
H591 . C59 . H592 . 109.2 no
N57 . C61 . C62 . 117.6(18) yes
N57 . C61 . H611 . 121.2 no
C62 . C61 . H611 . 121.2 no
C61 . C62 . C54 . 123.0(18) yes
C61 . C62 . H621 . 118.5 no
C54 . C62 . H621 . 118.5 no
C51 . C63 . C64 . 114.6(18) yes
C51 . C63 . H631 . 122.7 no
C64 . C63 . H631 . 122.7 no
N48 . C64 . C63 . 121.2(17) yes
N48 . C64 . H641 . 119.4 no
C63 . C64 . H641 . 119.4 no
Ga13 . N65 . C66 . 119.3(10) yes
Ga13 . N65 . C70 . 122.4(10) yes
C66 . N65 . C70 . 117.6(13) yes
N65 . C66 . C67 . 121.0(16) yes
N65 . C66 . H661 . 119.5 no
C67 . C66 . H661 . 119.5 no
C66 . C67 . C68 . 120.4(18) yes
C66 . C67 . H671 . 119.8 no
C68 . C67 . H671 . 119.8 no
C67 . C68 . C69 . 117.5(17) yes
C67 . C68 . C71 . 124.1(18) yes
C69 . C68 . C71 . 118.3(16) yes
C68 . C69 . C70 . 121.1(16) yes
C68 . C69 . H691 . 119.5 no
C70 . C69 . H691 . 119.5 no
C69 . C70 . N65 . 121.9(15) yes
C69 . C70 . H701 . 119.0 no
N65 . C70 . H701 . 119.0 no
C68 . C71 . H711 . 109.5 no
C68 . C71 . H712 . 109.5 no
H711 . C71 . H712 . 109.5 no
C68 . C71 . H713 . 109.5 no
H711 . C71 . H713 . 109.4 no
H712 . C71 . H713 . 109.5 no
Ga11 . N72 . C73 . 121.4(11) yes
Ga11 . N72 . C77 . 122.1(12) yes
C73 . N72 . C77 . 116.5(15) yes
N72 . C73 . C74 . 124.3(17) yes
N72 . C73 . H731 . 117.9 no
C74 . C73 . H731 . 117.9 no
C73 . C74 . C75 . 119.9(19) yes
C73 . C74 . H741 . 120.0 no
C75 . C74 . H741 . 120.0 no
C74 . C75 . C76 . 118.4(18) yes
C74 . C75 . C78 . 122.0(17) yes
C76 . C75 . C78 . 119.6(17) yes
C75 . C76 . C77 . 116.8(20) yes
C75 . C76 . H761 . 121.6 no
C77 . C76 . H761 . 121.6 no
C76 . C77 . N72 . 124.0(19) yes
C76 . C77 . H771 . 118.0 no
N72 . C77 . H771 . 118.0 no
C75 . C78 . H781 . 109.5 no
C75 . C78 . H782 . 109.5 no
H781 . C78 . H782 . 109.5 no
C75 . C78 . H783 . 109.5 no
H781 . C78 . H783 . 109.5 no
H782 . C78 . H783 . 109.5 no
Ga4 . N79 . C80 . 121.2(7) yes
Ga4 . N79 . C92 . 120.5(7) yes
C80 . N79 . C92 . 118.3(9) yes
N79 . C80 . C81 . 122.4(10) yes
N79 . C80 . H801 . 118.8 no
C81 . C80 . H801 . 118.8 no
C80 . C81 . C82 . 119.8(10) yes
C80 . C81 . H811 . 120.1 no
C82 . C81 . H811 . 120.1 no
C81 . C82 . C83 . 120.1(9) yes
C81 . C82 . C91 . 117.9(10) yes
C83 . C82 . C91 . 121.6(10) yes
C82 . C83 . C84 . 107.7(10) yes
C82 . C83 . H831 . 109.9 no
C84 . C83 . H831 . 109.9 no
C82 . C83 . H832 . 109.9 no
C84 . C83 . H832 . 109.9 no
H831 . C83 . H832 . 109.5 no
C83 . C84 . C85 . 116.6(13) yes
C83 . C84 . H841 . 107.7 no
C85 . C84 . H841 . 107.7 no
C83 . C84 . H842 . 107.7 no
C85 . C84 . H842 . 107.7 no
H841 . C84 . H842 . 109.5 no
C84 . C85 . C86 . 120.7(13) yes
C84 . C85 . C90 . 120.3(14) yes
C86 . C85 . C90 . 118.8(14) yes
C85 . C86 . C87 . 119.0(13) yes
C85 . C86 . H861 . 120.5 no
C87 . C86 . H861 . 120.5 no
C86 . C87 . N88 . 122.2(12) yes
C86 . C87 . H871 . 118.9 no
N88 . C87 . H871 . 118.9 no
Ga3 . N88 . C87 . 122.3(9) yes
Ga3 . N88 . C89 . 119.2(10) yes
C87 . N88 . C89 . 118.5(12) yes
N88 . C89 . C90 . 121.5(15) yes
N88 . C89 . H891 . 119.3 no
C90 . C89 . H891 . 119.3 no
C85 . C90 . C89 . 119.7(15) yes
C85 . C90 . H901 . 120.1 no
C89 . C90 . H901 . 120.1 no
C82 . C91 . C92 . 120.1(11) yes
C82 . C91 . H911 . 120.0 no
C92 . C91 . H911 . 120.0 no
C91 . C92 . N79 . 121.5(10) yes
C91 . C92 . H921 . 119.3 no
N79 . C92 . H921 . 119.3 no
C95 . N94 . C99 . 122.8(11) yes
N94 . C95 . C96 . 119.6(12) yes
N94 . C95 . H951 . 120.2 no
C96 . C95 . H951 . 120.2 no
C95 . C96 . C97 . 119.4(14) yes
C95 . C96 . H961 . 120.3 no
C97 . C96 . H961 . 120.3 no
C96 . C97 . C98 . 121.6(14) yes
C96 . C97 . H971 . 119.2 no
C98 . C97 . H971 . 119.2 no
C97 . C98 . C99 . 116.1(12) yes
C97 . C98 . H981 . 122.0 no
C99 . C98 . H981 . 122.0 no
C98 . C99 . N94 . 120.4(11) yes
C98 . C99 . H991 . 119.8 no
N94 . C99 . H991 . 119.8 no
N102 . C101 . C103 . 129(2) yes
N102 . C101 . H1011 . 115.5 no
C103 . C101 . H1011 . 115.5 no
C101 . N102 . C106 . 117(2) yes
C101 . C103 . C104 . 116(2) yes
C101 . C103 . H1031 . 122.0 no
C104 . C103 . H1031 . 122.1 no
C103 . C104 . C105 . 114(2) yes
C103 . C104 . H1041 . 123.0 no
C105 . C104 . H1041 . 123.1 no
C104 . C105 . C106 . 130(2) yes
C104 . C105 . H1051 . 114.9 no
C106 . C105 . H1051 . 115.0 no
C105 . C106 . N102 . 115(2) yes
C105 . C106 . H1061 . 122.7 no
N102 . C106 . H1061 . 122.8 no
C59 . C107 . H1071 . 109.1 no
C59 . C107 . H1072 . 109.3 no
H1071 . C107 . H1072 . 109.5 no
C59 . C107 . H1073 . 109.3 no
H1071 . C107 . H1073 . 109.6 no
H1072 . C107 . H1073 . 109.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C64 . H641 . C63 8_554 122.8(8) 0.950 1.856 2.50(2) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 06/01/17 at 11:01:56
#
#LIST     12                                                                    
BLOCK SCALE X'S 
CONT GA(1,U'S) UNTIL S(47) 
CONT N(48,U[ISO]) UNTIL C(107) 
END                                                                             
;

# start Validation Reply Form
_vrf_PLAT201_I                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         45 Report
RESPONSE: Organic moieties were refined isotropically, 
due to disorder and presence of heavier atoms (Ga, S).
;
_vrf_PLAT411_I                   
;
PROBLEM: Short Inter H...H Contact  H631   ..  H641    ..       1.52 Ang.  
RESPONSE: This is due to disorder of organic moieties
;
_vrf_PLAT602_I                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: This is a porous structure, with 42% void space
containing disordered organic moieties.
;
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)         107 Note  
RESPONSE: Very large unit cell, with c >80 Angstroms
;
_vrf_PLAT913_I                   
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....       2955 Note  
RESPONSE: Very large unit cell, with c >80 Angstroms
;
# end Validation Reply Form

_iucr_refine_instructions_details_restraints 
;
#
# Punched on 06/01/17 at 11:01:56
#
#LIST     16                                                                    
DIST 1.38,0.01 = C(64) TO C(63), C(63) TO C(51) 
DIST 1.38, 0.01 = C(51) TO C(50), C(50) TO C(49) 
DIST 1.51, 0.01 = C(51) TO C(52), C(100) TO C(97) 
DIST 1.51, 0.01 = C(53) TO C(52), C(54) TO C(53) 
DIST 1.51, 0.01 = C(107) TO C(59), C(59) TO N(58) 
DIST 1.34, 0.01 = N(48) TO C(49), N(102) TO C(101) 
DIST 1.38, 0.01 = C(104) TO C(105), C(105) TO C(106) 
DIST 1.38, 0.01 = C(101) TO C(103), C(104) TO C(103) 
DIST 1.34, 0.01 = C(106) TO N(102) 
PLANAR C(64), C(63), C(51), C(50), C(49), N(48) 
PLANAR N(57), C(61), C(62), C(54), C(55), C(56) 
PLANAR C(104), C(105), C(106), N(102), C(101), C(103) 
PLANAR N(72), C(73), C(74), C(75), C(76), C(77) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = GA(1) TO S(19,-2,2,-2,0,-1) 
U(IJ) .0, 0.04000 = GA(1) TO S(22,-2,2,-2,0,-1) 
U(IJ) .0, 0.04000 = GA(1) TO S(19) 
U(IJ) .0, 0.04000 = GA(1) TO S(22) 
U(IJ) .0, 0.04000 = GA(2) TO S(19,-4,1,-1) 
U(IJ) .0, 0.04000 = GA(2) TO S(19) 
U(IJ) .0, 0.04000 = GA(2) TO S(20) 
U(IJ) .0, 0.04000 = GA(2) TO S(21) 
U(IJ) .0, 0.04000 = GA(3) TO S(20,-4,1,-1) 
U(IJ) .0, 0.04000 = GA(3) TO S(21) 
U(IJ) .0, 0.04000 = GA(3) TO S(22) 
U(IJ) .0, 0.04000 = GA(3) TO N(88) 
U(IJ) .0, 0.04000 = GA(4) TO S(23) 
U(IJ) .0, 0.04000 = GA(4) TO S(24) 
U(IJ) .0, 0.04000 = GA(4) TO S(25) 
U(IJ) .0, 0.04000 = GA(4) TO N(79) 
U(IJ) .0, 0.04000 = GA(5) TO S(23) 
U(IJ) .0, 0.04000 = GA(5) TO S(29) 
U(IJ) .0, 0.04000 = GA(5) TO S(30) 
U(IJ) .0, 0.04000 = GA(5) TO S(31) 
U(IJ) .0, 0.04000 = GA(6) TO S(24) 
U(IJ) .0, 0.04000 = GA(6) TO S(27) 
U(IJ) .0, 0.04000 = GA(6) TO S(28) 
U(IJ) .0, 0.04000 = GA(6) TO S(30) 
U(IJ) .0, 0.04000 = GA(7) TO S(25) 
U(IJ) .0, 0.04000 = GA(7) TO S(26) 
U(IJ) .0, 0.04000 = GA(7) TO S(27) 
U(IJ) .0, 0.04000 = GA(7) TO S(29) 
U(IJ) .0, 0.04000 = GA(8) TO S(31) 
U(IJ) .0, 0.04000 = GA(8) TO S(32) 
U(IJ) .0, 0.04000 = GA(8) TO S(33) 
U(IJ) .0, 0.04000 = GA(8) TO N(48) 
U(IJ) .0, 0.04000 = GA(9) TO S(30) 
U(IJ) .0, 0.04000 = GA(9) TO S(33) 
U(IJ) .0, 0.04000 = GA(9) TO S(34) 
U(IJ) .0, 0.04000 = GA(9) TO S(35) 
U(IJ) .0, 0.04000 = GA(10) TO S(29) 
U(IJ) .0, 0.04000 = GA(10) TO S(32) 
U(IJ) .0, 0.04000 = GA(10) TO S(35) 
U(IJ) .0, 0.04000 = GA(10) TO S(36) 
U(IJ) .0, 0.04000 = GA(11) TO S(28) 
U(IJ) .0, 0.04000 = GA(11) TO S(34) 
U(IJ) .0, 0.04000 = GA(11) TO S(38) 
U(IJ) .0, 0.04000 = GA(11) TO N(72) 
U(IJ) .0, 0.04000 = GA(12) TO S(27) 
U(IJ) .0, 0.04000 = GA(12) TO S(35) 
U(IJ) .0, 0.04000 = GA(12) TO S(37) 
U(IJ) .0, 0.04000 = GA(12) TO S(38) 
U(IJ) .0, 0.04000 = GA(13) TO S(26) 
U(IJ) .0, 0.04000 = GA(13) TO S(36) 
U(IJ) .0, 0.04000 = GA(13) TO S(37) 
U(IJ) .0, 0.04000 = GA(13) TO N(65) 
U(IJ) .0, 0.04000 = GA(14) TO S(44) 
U(IJ) .0, 0.04000 = GA(14) TO S(46) 
U(IJ) .0, 0.04000 = GA(14) TO S(47) 
U(IJ) .0, 0.04000 = GA(14) TO N(58) 
U(IJ) .0, 0.04000 = GA(15) TO S(45,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(15) TO S(42) 
U(IJ) .0, 0.04000 = GA(15) TO S(43) 
U(IJ) .0, 0.04000 = GA(15) TO S(44) 
U(IJ) .0, 0.04000 = GA(16) TO S(43,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(16) TO S(40,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(16) TO S(40) 
U(IJ) .0, 0.04000 = GA(16) TO S(43) 
U(IJ) .0, 0.04000 = GA(17) TO S(45,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(17) TO S(47,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(17) TO S(45) 
U(IJ) .0, 0.04000 = GA(17) TO S(47) 
U(IJ) .0, 0.04000 = GA(18) TO S(41,-2,2,0,1,-1) 
U(IJ) .0, 0.04000 = GA(18) TO S(43) 
U(IJ) .0, 0.04000 = GA(18) TO S(45) 
U(IJ) .0, 0.04000 = GA(18) TO S(46) 
U(IJ) .0, 0.04000 = GA(39) TO S(40) 
U(IJ) .0, 0.04000 = GA(39) TO S(41) 
U(IJ) .0, 0.04000 = GA(39) TO S(42) 
U(IJ) .0, 0.04000 = GA(39) TO N(57) 
U(IJ) .0, 0.04000 = N(48) TO C(49) 
U(IJ) .0, 0.04000 = N(48) TO C(64) 
U(IJ) .0, 0.04000 = C(49) TO C(50) 
U(IJ) .0, 0.04000 = C(50) TO C(51) 
U(IJ) .0, 0.04000 = C(51) TO C(52) 
U(IJ) .0, 0.04000 = C(51) TO C(63) 
U(IJ) .0, 0.04000 = C(52) TO C(53) 
U(IJ) .0, 0.04000 = C(53) TO C(54) 
U(IJ) .0, 0.04000 = C(54) TO C(55) 
U(IJ) .0, 0.04000 = C(54) TO C(62) 
U(IJ) .0, 0.04000 = C(55) TO C(56) 
U(IJ) .0, 0.04000 = C(56) TO N(57) 
U(IJ) .0, 0.04000 = N(57) TO C(61) 
U(IJ) .0, 0.04000 = N(58) TO C(59) 
U(IJ) .0, 0.04000 = N(58) TO C(201) 
U(IJ) .0, 0.04000 = C(59) TO C(1) 
U(IJ) .0, 0.04000 = C(59) TO C(201) 
U(IJ) .0, 0.04000 = C(61) TO C(62) 
U(IJ) .0, 0.04000 = C(63) TO C(64) 
U(IJ) .0, 0.04000 = N(65) TO C(66) 
U(IJ) .0, 0.04000 = N(65) TO C(70) 
U(IJ) .0, 0.04000 = C(66) TO C(67) 
U(IJ) .0, 0.04000 = C(67) TO C(68) 
U(IJ) .0, 0.04000 = C(68) TO C(69) 
U(IJ) .0, 0.08000 = C(68) TO C(71) 
U(IJ) .0, 0.04000 = C(69) TO C(70) 
U(IJ) .0, 0.04000 = N(72) TO C(73) 
U(IJ) .0, 0.04000 = N(72) TO C(77) 
U(IJ) .0, 0.04000 = C(73) TO C(74) 
U(IJ) .0, 0.04000 = C(74) TO C(75) 
U(IJ) .0, 0.04000 = C(75) TO C(76) 
U(IJ) .0, 0.08000 = C(75) TO C(78) 
U(IJ) .0, 0.04000 = C(76) TO C(77) 
U(IJ) .0, 0.04000 = N(79) TO C(80) 
U(IJ) .0, 0.04000 = N(79) TO C(92) 
U(IJ) .0, 0.04000 = C(80) TO C(81) 
U(IJ) .0, 0.04000 = C(81) TO C(82) 
U(IJ) .0, 0.04000 = C(82) TO C(83) 
U(IJ) .0, 0.04000 = C(82) TO C(91) 
U(IJ) .0, 0.04000 = C(83) TO C(84) 
U(IJ) .0, 0.04000 = C(84) TO C(85) 
U(IJ) .0, 0.04000 = C(85) TO C(86) 
U(IJ) .0, 0.04000 = C(85) TO C(90) 
U(IJ) .0, 0.04000 = C(86) TO C(87) 
U(IJ) .0, 0.04000 = C(87) TO N(88) 
U(IJ) .0, 0.04000 = N(88) TO C(89) 
U(IJ) .0, 0.04000 = C(89) TO C(90) 
U(IJ) .0, 0.04000 = C(91) TO C(92) 
U(IJ) .0, 0.04000 = N(94) TO C(95) 
U(IJ) .0, 0.04000 = N(94) TO C(99) 
U(IJ) .0, 0.04000 = C(95) TO C(96) 
U(IJ) .0, 0.04000 = C(96) TO C(97) 
U(IJ) .0, 0.04000 = C(97) TO C(98) 
U(IJ) .0, 0.04000 = C(97) TO C(100) 
U(IJ) .0, 0.04000 = C(98) TO C(99) 
U(IJ) .0, 0.04000 = C(100) TO C(100,-2,2,-1,0,-1) 
U(IJ) .0, 0.04000 = C(101) TO N(102) 
U(IJ) .0, 0.04000 = C(101) TO C(103) 
U(IJ) .0, 0.04000 = N(102) TO C(106) 
U(IJ) .0, 0.04000 = C(103) TO C(104) 
U(IJ) .0, 0.04000 = C(104) TO C(105) 
U(IJ) .0, 0.04000 = C(105) TO C(106) 
U(IJ) .0, 0.04000 = C(1) TO C(2) 
U(IJ) .0, 0.04000 = C(113) TO C(201) 
U(IJ) .0, 0.04000 = C(113) TO C(2) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_refine_special_details          ', SQUEEZE'
