# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007
data_global
_journal_coden_Cambridge 182
_publ_requested_journal 'Chemical Communications'
loop_
_publ_author_name
_publ_author_address
'Paz Vaqueiro'
;
Department of Chemistry
Heriot Watt University
Edinburgh EH14 4AS
;
'M. Lucia Romero'
;
Department of Chemistry
Heriot Watt University
Edinburgh EH14 4AS
;
_publ_contact_author_name 'Paz Vaqueiro'
_publ_contact_author_address
;
Department of Chemistry
Heriot-Watt University
Edinburgh
EH14 4AS
UNITED KINGDOM
;
_publ_contact_author_email 'CHEPV@HW.AC.UK '
_publ_section_title
;
[Ga10S16(NC7H9)4]2-: a hybrid supertetrahedral
nanocluster
;
_publ_contact_author_fax '+44 131 4513180'
_publ_contact_author_phone '+44 131 4513759'
# Attachment 'vaqueiro.CIF'
data_CRYSTALS_cif
_database_code_depnum_ccdc_archive 'CCDC 642160'
_audit_creation_date 07-01-10
_audit_creation_method CRYSTALS_ver_12.51
_oxford_structure_analysis_title 'Fddd in Fddd'
_chemical_name_systematic ?
_chemical_melting_point ?
_cell_length_a 15.4885(10)
_cell_length_b 26.9605(17)
_cell_length_c 35.320(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 14748.9(16)
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'F d d d '
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2
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 8
# Given Formula = C42 H56 Ga10 N6 S16
# Dc = 1.67 Fooo = 7168.00 Mu = 40.76 M = 463.80
# Found Formula = C42.00 H36 Ga10 N6.00 S16
# Dc = 1.65 FOOO = 7168.00 Mu = 40.75 M = 458.76
_chemical_formula_sum 'C42.00 H36 Ga10 N6.00 S16'
_chemical_formula_moiety 'C42.00 H36 Ga10 N6.00 S16'
_chemical_compound_source ?
_chemical_formula_weight 1835.05
_cell_measurement_reflns_used 0
_cell_measurement_theta_min 0
_cell_measurement_theta_max 0
_cell_measurement_temperature 100
_exptl_crystal_description block
_exptl_crystal_colour colourless
_exptl_crystal_size_min 0.40
_exptl_crystal_size_mid 0.40
_exptl_crystal_size_max 0.50
_exptl_crystal_density_diffrn 1.653
_exptl_crystal_density_meas ?
# Non-dispersive F(000):
_exptl_crystal_F_000 7168.003
_exptl_absorpt_coefficient_mu 4.075
# Sheldrick geometric approximatio 0.20 0.20
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min 0.1261
_exptl_absorpt_correction_T_max 0.1959
_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 \w/2\q
_computing_data_collection 'APEX 2 (Bruker, 2005)'
_computing_data_reduction 'APEX 2 (Bruker, 2005)'
_computing_cell_refinement 'APEX 2 (Bruker, 2005)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material 'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics 'ATOMS (Dowty, 2000)'
_diffrn_standards_interval_time ?
_diffrn_standards_interval_count ?
_diffrn_standards_number 0
_diffrn_standards_decay_% ?
_diffrn_ambient_temperature 100
_diffrn_reflns_number 64594
_reflns_number_total 6974
_diffrn_reflns_av_R_equivalents 0.027
# Number of reflections with Friedels Law is 6974
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 6973
_diffrn_reflns_theta_min 1.622
_diffrn_reflns_theta_max 33.159
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full 32.495
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_k_min -41
_diffrn_reflns_limit_k_max 40
_diffrn_reflns_limit_l_min -54
_diffrn_reflns_limit_l_max 54
_reflns_limit_h_min 0
_reflns_limit_h_max 23
_reflns_limit_k_min 0
_reflns_limit_k_max 41
_reflns_limit_l_min 0
_reflns_limit_l_max 54
_oxford_diffrn_Wilson_B_factor 2.44
_oxford_diffrn_Wilson_scale 1423.73
_atom_sites_solution_primary direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_diff_density_min -0.40
_refine_diff_density_max 1.17
_refine_ls_number_reflns 2490
_refine_ls_number_restraints 9
_refine_ls_number_parameters 156
#_refine_ls_R_factor_ref 0.0451
_refine_ls_wR_factor_ref 0.0535
_refine_ls_goodness_of_fit_ref 1.0385
#_reflns_number_all 6958
_refine_ls_R_factor_all 0.1251
_refine_ls_wR_factor_all 0.0832
# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression I>3.00u(I)
_reflns_number_gt 2490
_refine_ls_R_factor_gt 0.0451
_refine_ls_wR_factor_gt 0.0535
_refine_ls_shift/su_max 0.000335
# 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 # none, 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/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.74 1.25 1.34
;
# Insert your own references if required - in alphabetical order
_publ_section_references
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. (27), 435.
Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. & Watkin, D. J.
(2003). J. Appl. Cryst. 36, 1487.
Bruker (2005). APEX2 Version 1.27. Bruker AXS Inc., Madison, Wisconsin, USA.
Dowty, E. (2000). ATOMS. Version 6.1. Shape Software, Hidden VAlley
Road, Kingsport, TN, USA.
Prince, E. Mathematical Techniques in Crystallography and Materials Science
Springer-Verlag, New York, 1982.
Sheldrick, G. M. (1996). SADABS. University of G\=ottingen, Germany.
Watkin, D. J. (1994). Acta Cryst. A50, 411.
;
# 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 0.1250 0.22459(3) 0.1250 0.0360 1.0000 Uani S T . . . .
Ga2 Ga 0.1250 0.1250 0.20031(2) 0.0354 1.0000 Uani S T . . . .
Ga3 Ga 0.29753(5) 0.1250 0.1250 0.0369 1.0000 Uani S T . . . .
Ga4 Ga 0.28120(4) 0.21427(3) 0.193415(17) 0.0431 1.0000 Uani . . . . . .
S5 S 0.21172(9) 0.17488(5) 0.08708(3) 0.0345 1.0000 Uani . . . . . .
S6 S 0.20692(11) 0.27219(6) 0.16204(4) 0.0463 1.0000 Uani . . . . . .
S7 S 0.38202(10) 0.17324(6) 0.16032(4) 0.0461 1.0000 Uani . . . . . .
S8 S 0.21010(10) 0.17110(6) 0.23735(4) 0.0450 1.0000 Uani . . . . . .
N9 N 0.3568(3) 0.25957(19) 0.22592(14) 0.0449 1.0000 Uani . . . . . .
C10 C 0.4190(5) 0.2856(3) 0.20881(19) 0.0569 1.0000 Uani . . . . . .
C11 C 0.4714(5) 0.3187(2) 0.2278(2) 0.0612 1.0000 Uani . . . . . .
C12 C 0.4553(5) 0.3243(3) 0.2658(2) 0.0646 1.0000 Uani . . . . . .
C13 C 0.3921(5) 0.2985(3) 0.2840(2) 0.0639 1.0000 Uani . . . . . .
C14 C 0.3438(5) 0.2663(3) 0.26247(19) 0.0592 1.0000 Uani . . . . . .
C15 C 0.3738(7) 0.3028(5) 0.3255(2) 0.1007 1.0000 Uani . . . . . .
C16 C 0.5420(7) 0.3460(3) 0.2071(3) 0.0925 1.0000 Uani . . . . . .
C17 C -0.0694(2) 0.2375(2) 0.2272(2) 0.092(5) 0.3333 Uiso D . . . . .
C18 C -0.1042(10) 0.2608(5) 0.1961(4) 0.094(6) 0.5000 Uiso D . . . . .
C19 C -0.0613(3) 0.3030(3) 0.1850(3) 0.111(7) 0.3333 Uiso D . . . . .
C20 C 0.0000 0.2500 0.2500 0.124(6) 1.0000 Uiso DS . . . . .
C21 C -0.0427(2) 0.2097(2) 0.2611(2) 0.083(5) 0.3333 Uiso D . . . . .
C22 C -0.0071(10) 0.1875(6) 0.2919(4) 0.078(5) 0.5000 Uiso D . . . . .
C23 C -0.1194(7) 0.1923(4) 0.2379(3) 0.076(3) 0.6667 Uiso D . . . . .
C24 C -0.0958(18) 0.3387(9) 0.1558(6) 0.085(8) 0.3333 Uiso D . . . . .
N25 N -0.0613(3) 0.3030(3) 0.1850(3) 0.111(7) 0.1667 Uiso . . . . . .
N26 N -0.0694(2) 0.2375(2) 0.2272(2) 0.092(5) 0.1667 Uiso . . . . . .
N27 N -0.0427(2) 0.2097(2) 0.2611(2) 0.083(5) 0.1667 Uiso . . . . . .
H101 H 0.4269 0.2820 0.1815 0.0704 1.0000 Uiso . . . . . .
H121 H 0.4918 0.3484 0.2803 0.0750 1.0000 Uiso . . . . . .
H141 H 0.2964 0.2475 0.2751 0.0722 1.0000 Uiso . . . . . .
H151 H 0.3248 0.2812 0.3328 0.1239 1.0000 Uiso . . . . . .
H152 H 0.4260 0.2947 0.3407 0.1239 1.0000 Uiso . . . . . .
H153 H 0.3570 0.3388 0.3313 0.1239 1.0000 Uiso . . . . . .
H161 H 0.5726 0.3679 0.2259 0.1191 1.0000 Uiso . . . . . .
H162 H 0.5149 0.3671 0.1872 0.1191 1.0000 Uiso . . . . . .
H163 H 0.5826 0.3221 0.1959 0.1191 1.0000 Uiso . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.0399(4) 0.0416(4) 0.0264(3) 0.0000 0.0011(3) 0.0000
Ga2 0.0367(4) 0.0474(5) 0.0222(3) 0.0000 0.0000 0.0051(4)
Ga3 0.0340(4) 0.0495(5) 0.0270(3) -0.0084(3) 0.0000 0.0000
Ga4 0.0459(4) 0.0517(4) 0.0317(3) -0.0095(3) -0.0029(3) -0.0004(3)
S5 0.0345(6) 0.0445(7) 0.0246(5) -0.0032(5) 0.0030(5) -0.0041(6)
S6 0.0563(9) 0.0431(8) 0.0397(7) -0.0069(6) -0.0053(6) -0.0027(7)
S7 0.0379(7) 0.0603(9) 0.0401(7) -0.0161(6) -0.0047(6) -0.0013(7)
S8 0.0514(8) 0.0582(9) 0.0254(5) -0.0069(5) -0.0042(6) 0.0008(7)
N9 0.045(3) 0.046(3) 0.044(2) -0.007(2) -0.006(2) 0.002(2)
C10 0.075(5) 0.044(3) 0.052(3) -0.003(3) -0.016(3) -0.003(3)
C11 0.075(5) 0.044(4) 0.065(4) 0.007(3) -0.023(4) -0.011(3)
C12 0.076(5) 0.055(4) 0.063(4) -0.019(3) -0.028(4) 0.010(4)
C13 0.059(4) 0.082(5) 0.051(3) -0.019(3) -0.016(3) -0.012(4)
C14 0.054(4) 0.078(5) 0.045(3) -0.018(3) -0.007(3) -0.004(4)
C15 0.095(7) 0.151(10) 0.056(4) -0.039(5) -0.014(5) -0.036(7)
C16 0.119(8) 0.069(5) 0.090(6) 0.013(5) -0.024(6) -0.043(6)
_refine_ls_extinction_method None
_oxford_refine_ls_scale 0.04057(10)
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 . S5 18_555 2.3225(14) yes
Ga1 . S6 18_555 2.2288(15) yes
Ga1 . S5 . 2.3225(14) yes
Ga1 . S6 . 2.2288(15) yes
Ga2 . S5 10_555 2.3145(13) yes
Ga2 . S5 18_555 2.3145(13) yes
Ga2 . S8 27_544 2.2346(15) yes
Ga2 . S8 . 2.2346(15) yes
Ga3 . S5 10_555 2.3170(15) yes
Ga3 . S7 10_555 2.2271(15) yes
Ga3 . S5 . 2.3170(15) yes
Ga3 . S7 . 2.2271(15) yes
Ga4 . S6 . 2.2340(17) yes
Ga4 . S7 . 2.2425(16) yes
Ga4 . S8 . 2.2307(16) yes
Ga4 . N9 . 2.045(5) yes
N9 . C10 . 1.336(9) yes
N9 . C14 . 1.320(8) yes
C10 . C11 . 1.380(9) yes
C10 . H101 . 0.978 no
C11 . C12 . 1.372(11) yes
C11 . C16 . 1.508(12) yes
C12 . C13 . 1.361(12) yes
C12 . H121 . 1.005 no
C13 . C14 . 1.376(9) yes
C13 . C15 . 1.496(11) yes
C14 . H141 . 0.997 no
C15 . H151 . 0.992 no
C15 . H152 . 0.995 no
C15 . H153 . 1.026 no
C16 . H161 . 1.006 no
C16 . H162 . 0.996 no
C16 . H163 . 0.984 no
C17 . C18 . 1.376(9) yes
C17 . C20 . 1.384(8) yes
C17 . C23 . 1.491(8) yes
C18 . C19 . 1.374(9) yes
C18 . N25 . 1.374(9) yes
C18 . N26 . 1.376(9) yes
C19 . C22 4_555 1.361(9) yes
C19 . C24 . 1.509(9) yes
C20 . N26 4_555 1.384(8) yes
C20 . C21 4_555 1.332(5) yes
C20 . N27 4_555 1.332(5) yes
C20 . C21 . 1.332(5) yes
C20 . N26 . 1.384(8) yes
C20 . N27 . 1.332(5) yes
C21 . C22 . 1.358(9) yes
C21 . C23 . 1.517(9) yes
C22 . N25 4_555 1.361(9) yes
C22 . N27 . 1.358(9) yes
C23 . N26 . 1.491(8) yes
C23 . N27 . 1.517(9) yes
C24 . N25 . 1.509(9) yes
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
S5 18_555 Ga1 . S6 18_555 109.97(5) yes
S5 18_555 Ga1 . S5 . 109.50(7) yes
S6 18_555 Ga1 . S5 . 108.85(5) yes
S5 18_555 Ga1 . S6 . 108.85(5) yes
S6 18_555 Ga1 . S6 . 109.69(9) yes
S5 . Ga1 . S6 . 109.97(5) yes
S5 10_555 Ga2 . S5 18_555 110.40(7) yes
S5 10_555 Ga2 . S8 27_544 110.68(6) yes
S5 18_555 Ga2 . S8 27_544 108.36(5) yes
S5 10_555 Ga2 . S8 . 108.36(5) yes
S5 18_555 Ga2 . S8 . 110.68(6) yes
S8 27_544 Ga2 . S8 . 108.33(8) yes
S5 10_555 Ga3 . S7 10_555 108.78(5) yes
S5 10_555 Ga3 . S5 . 109.99(7) yes
S7 10_555 Ga3 . S5 . 110.63(5) yes
S5 10_555 Ga3 . S7 . 110.63(5) yes
S7 10_555 Ga3 . S7 . 108.03(9) yes
S5 . Ga3 . S7 . 108.78(5) yes
S6 . Ga4 . S7 . 116.41(7) yes
S6 . Ga4 . S8 . 117.11(7) yes
S7 . Ga4 . S8 . 116.68(7) yes
S6 . Ga4 . N9 . 98.98(15) yes
S7 . Ga4 . N9 . 100.85(15) yes
S8 . Ga4 . N9 . 101.76(15) yes
Ga1 . S5 . Ga3 . 109.48(5) yes
Ga1 . S5 . Ga2 10_555 109.20(5) yes
Ga3 . S5 . Ga2 10_555 109.00(6) yes
Ga4 . S6 . Ga1 . 100.48(7) yes
Ga4 . S7 . Ga3 . 99.84(7) yes
Ga2 . S8 . Ga4 . 100.03(5) yes
Ga4 . N9 . C10 . 118.2(4) yes
Ga4 . N9 . C14 . 123.0(5) yes
C10 . N9 . C14 . 118.7(6) yes
N9 . C10 . C11 . 122.9(7) yes
N9 . C10 . H101 . 118.989 no
C11 . C10 . H101 . 118.107 no
C10 . C11 . C12 . 116.1(7) yes
C10 . C11 . C16 . 120.4(7) yes
C12 . C11 . C16 . 123.5(7) yes
C11 . C12 . C13 . 122.5(7) yes
C11 . C12 . H121 . 117.941 no
C13 . C12 . H121 . 119.513 no
C12 . C13 . C14 . 116.7(7) yes
C12 . C13 . C15 . 124.1(7) yes
C14 . C13 . C15 . 119.2(8) yes
C13 . C14 . N9 . 123.1(7) yes
C13 . C14 . H141 . 118.293 no
N9 . C14 . H141 . 118.644 no
C13 . C15 . H151 . 110.833 no
C13 . C15 . H152 . 110.932 no
H151 . C15 . H152 . 110.596 no
C13 . C15 . H153 . 108.535 no
H151 . C15 . H153 . 108.042 no
H152 . C15 . H153 . 107.783 no
C11 . C16 . H161 . 107.943 no
C11 . C16 . H162 . 108.464 no
H161 . C16 . H162 . 109.270 no
C11 . C16 . H163 . 109.715 no
H161 . C16 . H163 . 110.253 no
H162 . C16 . H163 . 111.120 no
C18 . C17 . C20 . 131.0(6) yes
C18 . C17 . C23 . 111.8(8) yes
C20 . C17 . C23 . 117.1(5) yes
C17 . C18 . C19 . 114.7(8) yes
C17 . C18 . N25 . 114.7(8) yes
C19 . C18 . N26 . 114.7(8) yes
N25 . C18 . N26 . 114.7(8) yes
C18 . C19 . C22 4_555 111.2(9) yes
C18 . C19 . C24 . 123.5(14) yes
C22 4_555 C19 . C24 . 124.4(13) yes
C17 . C20 . C17 4_555 179.992 yes
C17 . C20 . N26 4_555 179.992 yes
C17 . C20 . C21 4_555 114.4(4) yes
C17 4_555 C20 . C21 4_555 65.6(4) yes
N26 4_555 C20 . C21 4_555 65.6(4) yes
C17 . C20 . N27 4_555 114.4(4) yes
C17 4_555 C20 . N27 4_555 65.6(4) yes
N26 4_555 C20 . N27 4_555 65.6(4) yes
C17 . C20 . C21 . 65.6(4) yes
C17 4_555 C20 . C21 . 114.4(4) yes
N26 4_555 C20 . C21 . 114.4(4) yes
C21 4_555 C20 . C21 . 179.991 yes
N27 4_555 C20 . C21 . 179.991 yes
C17 4_555 C20 . N26 . 179.992 yes
N26 4_555 C20 . N26 . 179.992 yes
C21 4_555 C20 . N26 . 114.4(4) yes
N27 4_555 C20 . N26 . 114.4(4) yes
C17 . C20 . N27 . 65.6(4) yes
C17 4_555 C20 . N27 . 114.4(4) yes
N26 4_555 C20 . N27 . 114.4(4) yes
C21 4_555 C20 . N27 . 179.991 yes
N27 4_555 C20 . N27 . 179.991 yes
C21 . C20 . N26 . 65.6(4) yes
N26 . C20 . N27 . 65.6(4) yes
C20 . C21 . C22 . 113.2(10) yes
C20 . C21 . C23 . 118.7(5) yes
C22 . C21 . C23 . 128.0(9) yes
C19 4_555 C22 . C21 . 135.5(13) yes
N25 4_555 C22 . C21 . 135.5(13) yes
C19 4_555 C22 . N27 . 135.5(13) yes
N25 4_555 C22 . N27 . 135.5(13) yes
C21 . C23 . C17 . 58.6(4) yes
C21 . C23 . N26 . 58.6(4) yes
C17 . C23 . N27 . 58.6(4) yes
N26 . C23 . N27 . 58.6(4) yes
C24 . N25 . C18 . 123.5(14) yes
C24 . N25 . C22 4_555 124.4(13) yes
C18 . N25 . C22 4_555 111.2(9) yes
C23 . N26 . C20 . 117.1(5) yes
C23 . N26 . C18 . 111.8(8) yes
C20 . N26 . C18 . 131.0(6) yes
C23 . N27 . C22 . 128.0(9) yes
C23 . N27 . C20 . 118.7(5) yes
C22 . N27 . C20 . 113.2(10) yes
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_publ_flag
. . . . . . . . . .