#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/06/4340691.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4340691
loop_
_publ_author_name
'Ewing, Sarah J.'
'Vaqueiro, Paz'
_publ_section_title
;
 Synthesis and characterization of inorganic-organic hybrid gallium
 selenides.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8845
_journal_page_last               8847
_journal_paper_doi               10.1021/ic5011314
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C18 H38.00 Ga4 N6 Se6'
_chemical_formula_sum            'C18 H38 Ga4 N6 Se6'
_chemical_formula_weight         1091.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 105.253(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2095(8)
_cell_length_b                   11.0633(6)
_cell_length_c                   21.2998(11)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3230.5(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6539
_diffrn_reflns_theta_full        25.613
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         1.554
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.080
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064.001
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0507
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.0080988
_refine_ls_shift/su_mean         0.0005599
_refine_ls_structure_factor_coef F
_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: 
 0.462 0.185 0.250 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0663
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0530
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                5198
_reflns_number_total             6539
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.73
_oxford_diffrn_Wilson_scale      462.12
_oxford_refine_ls_r_factor_ref   0.0550
_oxford_refine_ls_scale          0.05411(9)
_oxford_reflns_number_all        6514
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic5011314_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340690--4340691.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C18 H38.00 Ga4 N6 Se6'
_cod_database_code               4340691
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S 
CONTINUE GA(1, U'S) UNTIL SE(10) 
CONTINUE N(11, U[ISO]) UNTIL C(35) 
EQUIV PART(1001, U[ISO]) PART(1002, U[ISO]) 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(1003, U[ISO]) PART(1004, U[ISO]) 
EQUIV PART(1003,OCC) PART(1004,OCC) 
WEIGHT -1 PART(1003,OCC) 
EQUIV PART(1005, U[ISO]) PART(1006, U[ISO]) 
EQUIV PART(1005,OCC) PART(1006,OCC) 
WEIGHT -1 PART(1005,OCC) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
SAME N(39) C(37) C(35) C(32) C(31) C(9) AND 
CONT N(38) C(36) C(34) C(33) C(30) C(28) 
SAME C(20) C(18) C(19) C(12) N(13) AND 
CONT C(21) C(22) C(17) C(16) C(14) N(15) 
SAME C(18) C(2) AND C(1) C(13) 
SAME C(8) AND C(16) 
SAME C(11) AND C(17) 
DIST 1.47, 0.01 = C(28) TO N(27), N(38) TO C(36) 
DIST 1.47, 0.01 = C(37) TO N(39) 
DIST 1.54, 0.01 = C(37) TO C(28), C(29) TO C(28) 
DIST 1.54, 0.01 = C(36) TO C(28), C(30) TO C(29) 
DIST 1.54, 0.01 = C(33) TO C(30), C(33) TO C(34) 
DIST 1.54, 0.01 = C(34) TO C(36), C(29) TO C(31) 
DIST 1.47, 0.01 = C(26) TO N(19), N(21) TO C(20) 
DIST 1.54, 0.01 = C(26) TO C(21), C(26) TO C(25) 
DIST 1.54, 0.01 = C(25) TO C(24), C(24) TO C(23) 
DIST 1.54, 0.01 = C(23) TO C(22), C(22) TO C(21) 
DIST 1.47, 0.01 = C(18) TO N(11), N(13) TO C(12) 
DIST 1.54, 0.01 = C(18) TO C(13), C(18) TO C(17) 
DIST 1.54, 0.01 = C(17) TO C(16), C(16) TO C(15) 
DIST 1.54, 0.01 = C(15) TO C(14), C(14) TO C(13) 
DIST 1.54, 0.01 = C(35) TO C(32), C(32) TO C(31) 
DIST 1.47, 0.01 = C(13) TO N(12), C(18) TO N(11) 
DIST 1.54, 0.01 = C(18) TO C(17), C(1) TO C(17) 
DIST 1.54, 0.01 = C(14) TO C(13), C(1) TO C(17) 
DIST 1.47, 0.01 = C(9) TO N(27), N(38) TO C(36) 
DIST 1.54, 0.01 = C(8) TO C(17), C(8) TO C(15) 
DIST 1.54, 0.01 = C(35) TO C(37), C(33) TO C(34) 
DIST 1.54, 0.01 = C(34) TO C(36), C(16) TO C(11) 
DIST 1.54, 0.01 = C(18) TO C(11) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
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
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.00621(7) 0.18092(8) 0.38267(4) 0.0175 1.0000 Uani . . . .
Ga2 Ga 0.03075(7) 0.21905(8) 0.55426(4) 0.0190 1.0000 Uani . . . .
Ga3 Ga -0.10267(7) -0.04381(8) 0.30200(4) 0.0179 1.0000 Uani . . . .
Ga4 Ga -0.14399(7) 0.40902(8) 0.28111(4) 0.0178 1.0000 Uani . . . .
Se5 Se 0.05069(6) 0.05276(8) 0.30399(4) 0.0237 1.0000 Uani . . . .
Se6 Se 0.00203(6) 0.39677(7) 0.36364(4) 0.0190 1.0000 Uani . . . .
Se7 Se -0.15245(6) 0.09513(7) 0.37479(4) 0.0186 1.0000 Uani . . . .
Se8 Se 0.12530(6) 0.16252(7) 0.48597(4) 0.0203 1.0000 Uani . . . .
Se9 Se 0.09506(7) 0.25287(7) 0.66489(4) 0.0232 1.0000 Uani . . . .
Se10 Se -0.21026(6) -0.04782(7) 0.19432(4) 0.0194 1.0000 Uani . . . .
N11 N -0.1489(5) 0.2664(6) 0.2214(3) 0.0211(15) 1.0000 Uiso D . . .
N12 N -0.1137(5) 0.5075(7) 0.2082(3) 0.0230(15) 1.0000 Uiso D . . .
C13 C -0.0766(15) 0.4201(10) 0.1684(7) 0.040(2) 0.41(2) Uiso D P 1 3
C14 C -0.0717(8) 0.4713(10) 0.1024(5) 0.042(3) 1.0000 Uiso D . . .
C15 C -0.0515(13) 0.3809(11) 0.0534(7) 0.080(5) 1.0000 Uiso D . . .
C16 C -0.1001(19) 0.2581(16) 0.0525(7) 0.052(5) 0.57(3) Uiso D P 1 5
C17 C -0.1083(8) 0.2105(9) 0.1186(5) 0.040(2) 1.0000 Uiso D . 1 .
C18 C -0.1464(13) 0.3102(9) 0.1561(6) 0.036(2) 0.59(2) Uiso D P 1 4
N19 N -0.1013(5) 0.1407(7) 0.5445(3) 0.0223(15) 1.0000 Uiso D . . .
N20 N -0.0486(5) 0.3690(6) 0.5179(3) 0.0195(14) 1.0000 Uiso . . . .
C21 C -0.1527(7) 0.3373(7) 0.4974(4) 0.030(2) 1.0000 Uiso D . . .
C22 C -0.2199(6) 0.4459(7) 0.4974(4) 0.0253(18) 1.0000 Uiso D . . .
C23 C -0.3272(7) 0.4094(10) 0.4783(5) 0.044(3) 1.0000 Uiso D . . .
C24 C -0.3476(8) 0.3041(8) 0.5195(5) 0.045(3) 1.0000 Uiso D . . .
C25 C -0.2786(6) 0.1967(8) 0.5232(5) 0.034(2) 1.0000 Uiso D . . .
C26 C -0.1722(6) 0.2385(8) 0.5426(4) 0.029(2) 1.0000 Uiso D . . .
N27 N 0.0759(10) 0.6253(12) 0.2543(6) 0.072(3) 1.0000 Uiso D . . .
C36 C 0.2264(11) 0.7447(18) 0.2443(9) 0.109(4) 0.51(2) Uiso D P 1 2
N38 N 0.229(2) 0.792(3) 0.3092(8) 0.104(4) 0.51(2) Uiso D P 1 2
C30 C 0.085(2) 0.893(3) 0.1379(18) 0.109(4) 0.51(2) Uiso D P 1 2
N39 N 0.2807(17) 0.697(3) 0.2836(12) 0.104(4) 0.49(2) Uiso D P 1 1
C34 C 0.255(2) 0.868(3) 0.2207(12) 0.109(4) 0.51(2) Uiso D P 1 2
C33 C 0.196(2) 0.901(3) 0.1512(13) 0.109(4) 0.51(2) Uiso D P 1 2
C28 C 0.1244(14) 0.6980(18) 0.2135(8) 0.109(4) 0.47(2) Uiso D P 1 2
C31 C 0.0974(17) 0.846(4) 0.1213(13) 0.109(4) 0.49(2) Uiso D P 1 1
C32 C 0.2086(18) 0.856(4) 0.1332(14) 0.109(4) 0.49(2) Uiso D P 1 1
C37 C 0.2074(14) 0.7844(17) 0.2477(9) 0.109(4) 0.49(2) Uiso D P 1 1
C29 C 0.0509(13) 0.7858(16) 0.1714(9) 0.084(5) 1.0000 Uiso D . 1 .
C35 C 0.2694(13) 0.817(3) 0.2009(16) 0.109(4) 0.49(2) Uiso D P 1 1
C1 C -0.098(2) 0.3002(11) 0.1748(8) 0.036(2) 0.41(2) Uiso D P 1 3
C2 C -0.1086(15) 0.4245(12) 0.1530(10) 0.036(2) 0.59(2) Uiso D P 1 4
C8 C -0.045(2) 0.2474(16) 0.0736(14) 0.052(5) 0.43(3) Uiso D P 1 6
C9 C 0.1152(16) 0.718(3) 0.2203(10) 0.099(4) 0.53(2) Uiso D P 1 1
H211 H -0.1671 0.3054 0.4541 0.0365 1.0000 Uiso . . . .
H221 H -0.2044 0.4804 0.5398 0.0319 1.0000 Uiso . . . .
H222 H -0.2094 0.5051 0.4673 0.0319 1.0000 Uiso . . . .
H231 H -0.3660 0.4769 0.4837 0.0538 1.0000 Uiso . . . .
H232 H -0.3452 0.3856 0.4337 0.0538 1.0000 Uiso . . . .
H241 H -0.3418 0.3329 0.5625 0.0548 1.0000 Uiso . . . .
H242 H -0.4130 0.2770 0.5014 0.0548 1.0000 Uiso . . . .
H251 H -0.2890 0.1402 0.5545 0.0413 1.0000 Uiso . . . .
H252 H -0.2921 0.1583 0.4818 0.0413 1.0000 Uiso . . . .
H261 H -0.1598 0.2728 0.5853 0.0360 1.0000 Uiso . . . .
H191 H -0.0989 0.0881 0.5804 0.0273 1.0000 Uiso . . . .
H192 H -0.1191 0.0948 0.5053 0.0273 1.0000 Uiso . . . .
H201 H -0.0387 0.4299 0.5506 0.0245 1.0000 Uiso . . . .
H202 H -0.0283 0.3992 0.4817 0.0245 1.0000 Uiso . . . .
H291 H -0.0001 0.8163 0.1883 0.1004 1.0000 Uiso . . 1 .
H292 H 0.0219 0.7282 0.1373 0.1004 1.0000 Uiso . . 1 .
H311 H 0.0759 0.9275 0.1177 0.129(4) 0.49(2) Uiso . P 1 1
H312 H 0.0707 0.8060 0.0807 0.129(4) 0.49(2) Uiso . P 1 1
H301 H 0.0629 0.9637 0.1516 0.129(4) 0.51(2) Uiso . P 1 2
H302 H 0.0584 0.8830 0.0914 0.129(4) 0.51(2) Uiso . P 1 2
H331 H 0.2126 0.9805 0.1412 0.129(4) 0.51(2) Uiso . P 1 2
H332 H 0.2164 0.8465 0.1205 0.129(4) 0.51(2) Uiso . P 1 2
H321 H 0.2257 0.9283 0.1217 0.129(4) 0.49(2) Uiso . P 1 1
H322 H 0.2240 0.7935 0.1014 0.129(4) 0.49(2) Uiso . P 1 1
H341 H 0.2458 0.9290 0.2480 0.129(4) 0.51(2) Uiso . P 1 2
H342 H 0.3230 0.8642 0.2202 0.129(4) 0.51(2) Uiso . P 1 2
H351 H 0.3102 0.8820 0.2171 0.129(4) 0.49(2) Uiso . P 1 1
H352 H 0.3081 0.7471 0.1968 0.129(4) 0.49(2) Uiso . P 1 1
H371 H 0.2002 0.8521 0.2735 0.129(4) 0.49(2) Uiso . P 1 1
H91 H 0.1370 0.6685 0.1923 0.118(4) 0.53(2) Uiso . P 1 1
H361 H 0.2748 0.6842 0.2459 0.129(4) 0.51(2) Uiso . P 1 2
H281 H 0.1343 0.6409 0.1820 0.129(4) 0.47(2) Uiso . P 1 2
H111 H -0.2077 0.2220 0.2178 0.0261 1.0000 Uiso . . . .
H112 H -0.0947 0.2143 0.2387 0.0261 1.0000 Uiso . . . .
H121 H -0.1637 0.5659 0.1926 0.0285 1.0000 Uiso . . . .
H122 H -0.0530 0.5487 0.2241 0.0285 1.0000 Uiso . . . .
H141 H -0.1181 0.5284 0.0788 0.0496 1.0000 Uiso . . . .
H142 H -0.0120 0.5132 0.1214 0.0496 1.0000 Uiso . . . .
H151 H -0.0733 0.4148 0.0111 0.0935 1.0000 Uiso . . . .
H152 H 0.0172 0.3681 0.0633 0.0935 1.0000 Uiso . . . .
H161 H -0.1639 0.2630 0.0242 0.062(5) 0.57(3) Uiso . P 1 5
H162 H -0.0632 0.2005 0.0351 0.062(5) 0.57(3) Uiso . P 1 5
H81 H 0.0197 0.2273 0.0929 0.062(5) 0.43(3) Uiso . P 1 6
H82 H -0.0678 0.2004 0.0336 0.062(5) 0.43(3) Uiso . P 1 6
H171 H -0.1524 0.1438 0.1115 0.0489 1.0000 Uiso . . 1 .
H172 H -0.0457 0.1836 0.1432 0.0489 1.0000 Uiso . . 1 .
H11 H -0.0341 0.2760 0.1988 0.044(2) 0.41(2) Uiso . P 1 3
H131 H -0.0085 0.4210 0.1907 0.048(2) 0.41(2) Uiso . P 1 3
H181 H -0.2122 0.3185 0.1335 0.043(2) 0.59(2) Uiso . P 1 4
H21 H -0.0441 0.3981 0.1768 0.044(2) 0.59(2) Uiso . P 1 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'
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'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se5 . Ga1 Se6 . 117.69(5) yes
Se5 . Ga1 Se7 . 97.58(4) yes
Se6 . Ga1 Se7 . 113.30(5) yes
Se5 . Ga1 Se8 . 109.70(5) yes
Se6 . Ga1 Se8 . 102.54(4) yes
Se7 . Ga1 Se8 . 116.76(5) yes
Se8 . Ga2 Se9 . 122.92(5) yes
Se8 . Ga2 N19 . 119.7(2) yes
Se9 . Ga2 N19 . 106.2(2) yes
Se8 . Ga2 N20 . 109.6(2) yes
Se9 . Ga2 N20 . 106.5(2) yes
N19 . Ga2 N20 . 84.5(3) yes
Se9 2_556 Ga3 Se5 . 116.60(5) yes
Se9 2_556 Ga3 Se7 . 114.86(5) yes
Se5 . Ga3 Se7 . 97.02(4) yes
Se9 2_556 Ga3 Se10 . 103.30(4) yes
Se5 . Ga3 Se10 . 111.70(5) yes
Se7 . Ga3 Se10 . 113.86(4) yes
Se10 4_455 Ga4 Se6 . 120.68(5) yes
Se10 4_455 Ga4 N11 . 114.8(2) yes
Se6 . Ga4 N11 . 107.8(2) yes
Se10 4_455 Ga4 N12 . 116.3(2) yes
Se6 . Ga4 N12 . 106.3(2) yes
N11 . Ga4 N12 . 85.2(3) yes
Ga3 . Se5 Ga1 . 82.63(4) yes
Ga1 . Se6 Ga4 . 99.24(4) yes
Ga3 . Se7 Ga1 . 82.47(4) yes
Ga1 . Se8 Ga2 . 99.63(4) yes
Ga3 2_556 Se9 Ga2 . 96.75(4) yes
Ga3 . Se10 Ga4 4_445 99.82(4) yes
Ga4 . N11 C1 . 107.1(6) yes
Ga4 . N11 H111 . 109.8 no
C1 . N11 H111 . 132.3 no
Ga4 . N11 H112 . 109.8 no
C1 . N11 H112 . 85.5 no
H111 . N11 H112 . 108.6 no
Ga4 . N11 C18 . 109.3(5) yes
Ga4 . N11 H111 . 109.8 no
C18 . N11 H111 . 109.2 no
Ga4 . N11 H112 . 109.8 no
C18 . N11 H112 . 110.0 no
H111 . N11 H112 . 108.6 no
Ga4 . N12 C13 . 105.5(6) yes
Ga4 . N12 H121 . 109.9 no
C13 . N12 H121 . 126.3 no
Ga4 . N12 H122 . 109.8 no
C13 . N12 H122 . 95.2 no
H121 . N12 H122 . 108.7 no
Ga4 . N12 C2 . 109.4(6) yes
Ga4 . N12 H121 . 109.9 no
C2 . N12 H121 . 109.0 no
Ga4 . N12 H122 . 109.8 no
C2 . N12 H122 . 110.0 no
H121 . N12 H122 . 108.7 no
N12 . C13 C14 . 113.2(10) yes
N12 . C13 C1 . 117.0(10) yes
C14 . C13 C1 . 120.8(11) yes
N12 . C13 H131 . 100.2 no
C14 . C13 H131 . 99.5 no
C1 . C13 H131 . 100.5 no
C13 . C14 C15 . 116.5(10) yes
C13 . C14 H141 . 122.4 no
C15 . C14 H141 . 107.5 no
C13 . C14 H142 . 92.3 no
C15 . C14 H142 . 107.5 no
H141 . C14 H142 . 108.4 no
C15 . C14 C2 . 117.0(11) yes
C15 . C14 H141 . 107.5 no
C2 . C14 H141 . 107.5 no
C15 . C14 H142 . 107.5 no
C2 . C14 H142 . 108.7 no
H141 . C14 H142 . 108.4 no
C14 . C15 C16 . 115.3(13) yes
C14 . C15 H151 . 108.5 no
C16 . C15 H151 . 107.9 no
C14 . C15 H152 . 108.1 no
C16 . C15 H152 . 107.8 no
H151 . C15 H152 . 109.1 no
C14 . C15 C8 . 116.6(14) yes
C14 . C15 H151 . 108.5 no
C8 . C15 H151 . 128.8 no
C14 . C15 H152 . 108.1 no
C8 . C15 H152 . 79.2 no
H151 . C15 H152 . 109.1 no
C15 . C16 C17 . 116.0(12) yes
C15 . C16 H161 . 108.1 no
C15 . C16 H162 . 107.8 no
H161 . C16 H162 . 108.8 no
H171 . C17 H172 . 108.9 no
C17 . C18 N11 . 110.6(8) yes
N11 . C18 C2 . 116.7(11) yes
N11 . C18 H181 . 104.3 no
C2 . C18 H181 . 103.5 no
Ga2 . N19 C26 . 107.3(5) yes
Ga2 . N19 H191 . 110.0 no
C26 . N19 H191 . 110.5 no
Ga2 . N19 H192 . 110.1 no
C26 . N19 H192 . 110.2 no
H191 . N19 H192 . 108.8 no
Ga2 . N20 C21 . 109.4(5) yes
Ga2 . N20 H201 . 109.7 no
C21 . N20 H201 . 109.3 no
Ga2 . N20 H202 . 109.7 no
C21 . N20 H202 . 109.8 no
H201 . N20 H202 . 109.0 no
N20 . C21 C22 . 113.0(7) yes
N20 . C21 C26 . 108.6(7) yes
C22 . C21 C26 . 110.1(7) yes
N20 . C21 H211 . 108.5 no
C22 . C21 H211 . 108.2 no
C26 . C21 H211 . 108.3 no
C21 . C22 C23 . 111.8(8) yes
C21 . C22 H221 . 109.0 no
C23 . C22 H221 . 108.9 no
C21 . C22 H222 . 109.3 no
C23 . C22 H222 . 108.9 no
H221 . C22 H222 . 109.0 no
C22 . C23 C24 . 112.0(8) yes
C22 . C23 H231 . 109.2 no
C24 . C23 H231 . 109.0 no
C22 . C23 H232 . 109.0 no
C24 . C23 H232 . 108.7 no
H231 . C23 H232 . 108.9 no
C23 . C24 C25 . 113.9(8) yes
C23 . C24 H241 . 108.4 no
C25 . C24 H241 . 108.6 no
C23 . C24 H242 . 108.5 no
C25 . C24 H242 . 108.6 no
H241 . C24 H242 . 108.8 no
C24 . C25 C26 . 110.7(8) yes
C24 . C25 H251 . 109.2 no
C26 . C25 H251 . 109.4 no
C24 . C25 H252 . 109.3 no
C26 . C25 H252 . 109.2 no
H251 . C25 H252 . 109.0 no
C25 . C26 C21 . 112.1(7) yes
C25 . C26 N19 . 114.0(7) yes
C21 . C26 N19 . 107.8(7) yes
C25 . C26 H261 . 107.4 no
C21 . C26 H261 . 107.2 no
N19 . C26 H261 . 108.1 no
N38 . C36 C34 . 92.51(10) yes
N38 . C36 C28 . 108.04(10) yes
C34 . C36 C28 . 117.39(10) yes
N38 . C36 H361 . 112.5 no
C34 . C36 H361 . 112.7 no
C28 . C36 H361 . 112.0 no
C33 . C30 H301 . 108.3 no
C33 . C30 H302 . 107.3 no
H301 . C30 H302 . 110.6 no
C36 . C34 C33 . 113.61(10) yes
C36 . C34 H341 . 110.6 no
C33 . C34 H341 . 108.0 no
C36 . C34 H342 . 107.8 no
C33 . C34 H342 . 106.7 no
H341 . C34 H342 . 110.1 no
C34 . C33 C30 . 115.65(10) yes
C34 . C33 H331 . 109.4 no
C30 . C33 H331 . 108.3 no
C34 . C33 H332 . 108.5 no
C30 . C33 H332 . 108.1 no
H331 . C33 H332 . 106.6 no
N27 . C28 C29 . 109.7(15) yes
N27 . C28 C37 . 118.4(14) yes
C36 . C28 N27 . 118.1(12) yes
C36 . C28 H281 . 103.2 no
N27 . C28 H281 . 103.2 no
C32 . C31 H311 . 103.5 no
C32 . C31 H312 . 109.3 no
H311 . C31 H312 . 108.7 no
C31 . C32 C35 . 115.62(10) yes
C31 . C32 H321 . 111.6 no
C35 . C32 H321 . 112.5 no
C31 . C32 H322 . 103.1 no
C35 . C32 H322 . 105.3 no
H321 . C32 H322 . 107.6 no
N39 . C37 C35 . 92.57(10) yes
N39 . C37 C9 . 108.07(10) yes
C35 . C37 C9 . 117.33(10) yes
N39 . C37 H371 . 112.6 no
C35 . C37 H371 . 110.8 no
C9 . C37 H371 . 113.6 no
H291 . C29 H292 . 107.5 no
C31 . C29 C9 . 115.2(18) yes
C28 . C29 C30 . 121.1(17) yes
C37 . C35 C32 . 113.53(10) yes
C37 . C35 H351 . 110.5 no
C32 . C35 H351 . 106.0 no
C37 . C35 H352 . 107.7 no
C32 . C35 H352 . 109.4 no
H351 . C35 H352 . 109.7 no
C17 . C1 N11 . 114.4(12) yes
N11 . C1 C13 . 119.3(12) yes
N11 . C1 H11 . 98.1 no
C13 . C1 H11 . 96.8 no
N12 . C2 C14 . 118.3(10) yes
N12 . C2 C18 . 114.9(12) yes
C14 . C2 C18 . 126.7(14) yes
N12 . C2 H21 . 90.5 no
C14 . C2 H21 . 91.0 no
C18 . C2 H21 . 91.5 no
C15 . C8 C17 . 115.4(13) yes
C15 . C8 H81 . 109.5 no
C15 . C8 H82 . 106.6 no
H81 . C8 H82 . 108.8 no
N27 . C9 C29 . 119.0(16) yes
C37 . C9 N27 . 124.8(15) yes
C37 . C9 H91 . 98.0 no
N27 . C9 H91 . 98.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 Se5 . 2.4033(12) yes
Ga1 Se6 . 2.4203(11) yes
Ga1 Se7 . 2.4109(12) yes
Ga1 Se8 . 2.4056(11) yes
Ga2 Se8 . 2.3108(13) yes
Ga2 Se9 . 2.3227(11) yes
Ga2 N19 . 2.027(7) yes
Ga2 N20 . 2.040(7) yes
Ga3 Se9 2_556 2.4122(12) yes
Ga3 Se5 . 2.4174(13) yes
Ga3 Se7 . 2.4174(12) yes
Ga3 Se10 . 2.3990(11) yes
Ga4 Se10 4_455 2.3155(13) yes
Ga4 Se6 . 2.3440(11) yes
Ga4 N11 . 2.016(7) yes
Ga4 N12 . 2.033(7) yes
N11 C1 . 1.42(2) yes
N11 H111 . 0.954 no
N11 H112 . 0.955 no
N11 C18 . 1.482(9) yes
N11 H111 . 0.954 no
N11 H112 . 0.955 no
N12 C13 . 1.472(9) yes
N12 H121 . 0.953 no
N12 H122 . 0.956 no
N12 C2 . 1.51(2) yes
N12 H121 . 0.953 no
N12 H122 . 0.956 no
C13 C14 . 1.534(7) yes
C13 C1 . 1.376(9) yes
C13 H131 . 0.960 no
C14 C15 . 1.527(9) yes
C14 H141 . 0.956 no
C14 H142 . 0.957 no
C14 C15 . 1.527(9) yes
C14 C2 . 1.41(2) yes
C14 H141 . 0.956 no
C14 H142 . 0.957 no
C15 C16 . 1.521(9) yes
C15 H151 . 0.950 no
C15 H152 . 0.954 no
C15 C8 . 1.534(10) yes
C15 H151 . 0.950 no
C15 H152 . 0.954 no
C16 C17 . 1.536(9) yes
C16 H161 . 0.949 no
C16 H162 . 0.959 no
C17 H171 . 0.954 no
C17 H172 . 0.953 no
C17 C1 . 1.534(7) yes
C17 C18 . 1.542(7) yes
C17 C8 . 1.532(10) yes
C18 C2 . 1.382(9) yes
C18 H181 . 0.937 no
N19 C26 . 1.473(11) yes
N19 H191 . 0.955 no
N19 H192 . 0.953 no
N20 C21 . 1.469(11) yes
N20 H201 . 0.953 no
N20 H202 . 0.953 no
C21 C22 . 1.535(8) yes
C21 C26 . 1.529(8) yes
C21 H211 . 0.958 no
C22 C23 . 1.526(8) yes
C22 H221 . 0.951 no
C22 H222 . 0.955 no
C23 C24 . 1.531(8) yes
C23 H231 . 0.953 no
C23 H232 . 0.954 no
C24 C25 . 1.529(8) yes
C24 H241 . 0.952 no
C24 H242 . 0.956 no
C25 C26 . 1.530(8) yes
C25 H251 . 0.954 no
C25 H252 . 0.952 no
C26 H261 . 0.958 no
N27 C9 . 1.450(9) yes
N27 C28 . 1.480(10) yes
C36 N38 . 1.472(6) yes
C36 C34 . 1.546(7) yes
C36 C28 . 1.516(7) yes
C36 H361 . 0.954 no
C30 C29 . 1.527(10) yes
C30 C33 . 1.534(7) yes
C30 H301 . 0.916 no
C30 H302 . 0.971 no
N39 C37 . 1.477(7) yes
C34 C33 . 1.538(6) yes
C34 H341 . 0.917 no
C34 H342 . 0.976 no
C33 H331 . 0.949 no
C33 H332 . 0.986 no
C28 C29 . 1.532(10) yes
C28 C37 . 1.544(10) yes
C28 H281 . 0.958 no
C31 C29 . 1.543(10) yes
C31 C32 . 1.537(7) yes
C31 H311 . 0.954 no
C31 H312 . 0.956 no
C32 C35 . 1.535(7) yes
C32 H321 . 0.886 no
C32 H322 . 1.033 no
C37 C35 . 1.538(7) yes
C37 C9 . 1.481(10) yes
C37 H371 . 0.950 no
C29 H291 . 0.952 no
C29 H292 . 0.972 no
C29 C9 . 1.41(3) yes
C35 H351 . 0.928 no
C35 H352 . 0.970 no
C1 H11 . 0.956 no
C2 H21 . 0.968 no
C8 H81 . 0.929 no
C8 H82 . 0.978 no
C9 H91 . 0.920 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N12 H122 N27 176.4(6) 0.956 1.966 2.92(3) yes
