# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2008-09-01
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

#------------------ SUBMISSION DETAILS --------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name        'Klapotke, Thomas M.'
_publ_contact_author_address     
;
Department of Chemistry and Biochemistry
University of Munich
D-81377 M\"unchen
Germany
;
_publ_contact_author_email       tmk@cup.uni-muenchen.de
_publ_contact_author_fax         +4989218077492
_publ_contact_author_phone       +4989218077491
_publ_requested_coeditor_name    ?
_publ_contact_letter             
;
Please accept this CIF submission for deposition in the Cambridge
Crystallographic Data Centre. An article (entitled below) referring
to this structure as 'compound 2' has been submitted to Advanced
Materials.

;
_publ_requested_category         ?

#------------------ PROCESSING SUMMARY (JOURNAL OFFICE ONLY) ----------------#

_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?
_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          ?
_journal_techeditor_code         ?
_journal_techeditor_notes        ?
_journal_coden_ASTM              ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

#------------------ TITLE AND AUTHOR LIST------------------------------------#

_publ_section_title              
;
Pyrotechnics, Propellants and Explosives: 5-nitrotetrazole Derivatives
;

_publ_section_title_footnote     
;
?
;

loop_
_publ_author_name
_publ_author_address

T.M.Klapotke
;
Department Chemie
Ludwig-Maximilians Universit\"at
Butenandtstra\&se 5-13 (Haus D)
D-81377 M\"unchen
Bundesrepublik Deutschland
;
M.Rasp
;
Department Chemie
Ludwig-Maximilians Universit\"at
Butenandtstra\&se 5-13 (Haus D)
D-81377 M\"unchen
Bundesrepublik Deutschland
;
'C.Miro Sabate'
;
Department Chemie
Ludwig-Maximilians Universit\"at
Butenandtstra\&se 5-13 (Haus D)
D-81377 M\"unchen
Bundesrepublik Deutschland
;
#------------------ TEXT ----------------------------------------------------#

_publ_section_synopsis           
;
# Insert blank lines between paragraphs
?
;
_publ_section_abstract           
;
# Insert blank lines between paragraphs
?
;

_publ_section_comment            
;
# Insert blank lines between paragraphs
?
;

_publ_section_exptl_prep         
;
?
;

_publ_section_exptl_refinement   
;
?
;

data_dx143-KNTTz_H2O
_database_code_depnum_ccdc_archive 'CCDC 704405'

_audit_creation_date             2008-09-02T23:18:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C6 H8 K2 N18 O6'
_chemical_formula_sum            'C6 H8 K2 N18 O6'
_chemical_formula_weight         506.50

#------------------ UNIT CELL INFORMATION -----------------------------------#

_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                   7.5296(3)
_cell_length_b                   7.6976(3)
_cell_length_c                   17.6101(8)
_cell_angle_alpha                84.707(3)
_cell_angle_beta                 78.411(4)
_cell_angle_gamma                69.760(4)
_cell_volume                     937.84(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8317
_cell_measurement_theta_min      3.7077
_cell_measurement_theta_max      32.5400
#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area detector'
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            12598
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         30.11
_reflns_number_total             5442
_reflns_number_gt                4387
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        30.11
_diffrn_measured_fraction_theta_full 0.986
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.4333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^

_refine_ls_number_reflns         5442
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.048

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#
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

K2 K 0.85456(3) 0.79881(3) 0.000869(14) 0.02599(7) Uani 1 1 d . . .
K1 K 1.33735(4) 0.85542(4) -0.430183(15) 0.03431(7) Uani 1 1 d . . .
N3 N 0.99130(13) 0.92092(12) -0.22695(5) 0.02036(17) Uani 1 1 d . . .
O6 O 0.93432(13) 0.50152(13) 0.10264(5) 0.03074(19) Uani 1 1 d . . .
O1 O 1.46615(12) 1.03111(13) -0.31590(6) 0.0354(2) Uani 1 1 d . . .
N2 N 1.14226(13) 0.94430(12) -0.27391(5) 0.02165(18) Uani 1 1 d . . .
N5 N 1.09581(15) 1.05647(13) -0.15562(6) 0.0268(2) Uani 1 1 d . . .
O5 O 1.27248(14) 1.19668(14) -0.50835(6) 0.0346(2) Uani 1 1 d . . .
N1 N 1.37357(14) 1.07657(14) -0.25098(7) 0.0301(2) Uani 1 1 d . . .
N4 N 0.95958(14) 0.98567(13) -0.15646(5) 0.02578(19) Uani 1 1 d . . .
C3 C 0.97188(15) 0.67153(14) -0.29789(6) 0.0215(2) Uani 1 1 d . . .
N16 N 0.73174(15) 1.22422(16) 0.02676(6) 0.0323(2) Uani 1 1 d . . .
C2 C 0.86129(16) 0.84151(16) -0.25226(7) 0.0246(2) Uani 1 1 d . . .
C1 C 1.20105(15) 1.02790(14) -0.22682(6) 0.0225(2) Uani 1 1 d . . .
N6 N 0.98788(17) 0.66194(14) -0.37402(6) 0.0336(2) Uani 1 1 d . . .
N9 N 1.06497(17) 0.51079(14) -0.26642(6) 0.0329(2) Uani 1 1 d . . .
O2 O 1.41522(14) 1.15740(15) -0.20434(7) 0.0466(3) Uani 1 1 d . . .
N8 N 1.14375(17) 0.39493(14) -0.32635(6) 0.0351(2) Uani 1 1 d . . .
N7 N 1.09732(17) 0.48404(15) -0.39011(6) 0.0346(2) Uani 1 1 d . . .
N12 N 1.64012(13) 0.45644(12) -0.21868(5) 0.02226(18) Uani 1 1 d . . .
N14 N 1.53935(16) 0.57169(15) -0.32223(6) 0.0338(2) Uani 1 1 d . . .
N11 N 1.73307(14) 0.32199(13) -0.26803(5) 0.02614(19) Uani 1 1 d . . .
N13 N 1.52445(15) 0.60736(14) -0.24885(6) 0.0312(2) Uani 1 1 d . . .
N10 N 1.71819(19) 0.30485(16) -0.40337(6) 0.0377(3) Uani 1 1 d . . .
O3 O 1.83896(19) 0.15067(15) -0.40698(6) 0.0542(3) Uani 1 1 d . . .
C4 C 1.66470(18) 0.40065(16) -0.33074(6) 0.0269(2) Uani 1 1 d . . .
N15 N 0.65849(14) 1.38407(15) 0.06521(6) 0.0286(2) Uani 1 1 d . . .
N18 N 0.56923(14) 0.73871(14) -0.07223(6) 0.0302(2) Uani 1 1 d . . .
C6 C 0.47548(15) 1.40180(15) 0.09185(6) 0.0223(2) Uani 1 1 d . . .
N17 N 0.59586(16) 1.15182(15) 0.03078(7) 0.0352(2) Uani 1 1 d . . .
C5 C 1.66316(18) 0.43712(16) -0.13667(6) 0.0274(2) Uani 1 1 d . . .
O4 O 1.3659(2) 0.61270(17) -0.54454(6) 0.0612(3) Uani 1 1 d . . .
H1 H 0.7821(19) 0.9370(18) -0.2848(8) 0.026(3) Uiso 1 1 d . . .
H3 H 1.793(2) 0.4290(19) -0.1370(8) 0.033(4) Uiso 1 1 d . . .
H2 H 0.782(2) 0.816(2) -0.2049(9) 0.037(4) Uiso 1 1 d . . .
H4 H 1.644(2) 0.323(2) -0.1179(9) 0.039(4) Uiso 1 1 d . . .
H5 H 0.838(3) 0.479(2) 0.0967(10) 0.049(5) Uiso 1 1 d . . .
H6 H 0.920(3) 0.511(2) 0.1512(11) 0.051(5) Uiso 1 1 d . . .
H51 H 1.225(3) 1.281(3) -0.4822(12) 0.062(6) Uiso 1 1 d . . .
H52 H 1.210(3) 1.224(3) -0.5420(12) 0.055(5) Uiso 1 1 d . . .

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
K2 0.02567(12) 0.02536(12) 0.02442(12) -0.00385(9) -0.00497(9) -0.00435(9)
K1 0.04149(16) 0.03728(15) 0.02218(12) -0.00070(10) -0.00426(10) -0.01160(12)
N3 0.0203(4) 0.0189(4) 0.0197(4) -0.0027(3) -0.0020(3) -0.0042(3)
O6 0.0310(5) 0.0367(5) 0.0278(4) -0.0050(4) -0.0042(4) -0.0150(4)
O1 0.0214(4) 0.0384(5) 0.0427(5) -0.0049(4) -0.0001(4) -0.0077(4)
N2 0.0171(4) 0.0217(4) 0.0241(4) -0.0032(3) -0.0026(3) -0.0039(3)
N5 0.0313(5) 0.0254(5) 0.0243(5) -0.0039(4) -0.0073(4) -0.0082(4)
O5 0.0376(5) 0.0315(5) 0.0284(5) -0.0060(4) -0.0082(4) -0.0012(4)
N1 0.0210(5) 0.0273(5) 0.0423(6) -0.0037(4) -0.0097(4) -0.0054(4)
N4 0.0314(5) 0.0251(4) 0.0204(4) -0.0043(3) -0.0030(4) -0.0090(4)
C3 0.0220(5) 0.0229(5) 0.0209(5) -0.0012(4) -0.0040(4) -0.0089(4)
N16 0.0243(5) 0.0409(6) 0.0250(5) -0.0052(4) -0.0034(4) -0.0020(4)
C2 0.0200(5) 0.0263(5) 0.0278(5) -0.0059(4) -0.0027(4) -0.0078(4)
C1 0.0197(5) 0.0184(5) 0.0279(5) -0.0025(4) -0.0068(4) -0.0025(4)
N6 0.0428(6) 0.0280(5) 0.0230(5) -0.0037(4) -0.0076(4) -0.0014(5)
N9 0.0445(6) 0.0248(5) 0.0257(5) -0.0005(4) -0.0075(4) -0.0063(5)
O2 0.0356(5) 0.0516(6) 0.0616(7) -0.0181(5) -0.0125(5) -0.0197(5)
N8 0.0436(6) 0.0235(5) 0.0332(5) -0.0039(4) -0.0063(5) -0.0046(5)
N7 0.0415(6) 0.0287(5) 0.0281(5) -0.0073(4) -0.0038(4) -0.0047(5)
N12 0.0234(4) 0.0199(4) 0.0210(4) -0.0019(3) -0.0029(3) -0.0045(3)
N14 0.0408(6) 0.0329(5) 0.0225(5) 0.0005(4) -0.0076(4) -0.0051(5)
N11 0.0305(5) 0.0224(4) 0.0234(4) -0.0042(4) -0.0026(4) -0.0066(4)
N13 0.0351(5) 0.0266(5) 0.0244(5) 0.0002(4) -0.0082(4) 0.0004(4)
N10 0.0554(7) 0.0383(6) 0.0227(5) -0.0054(4) -0.0001(5) -0.0226(6)
O3 0.0789(8) 0.0392(6) 0.0367(6) -0.0150(5) 0.0059(5) -0.0154(6)
C4 0.0342(6) 0.0271(5) 0.0208(5) -0.0017(4) -0.0020(4) -0.0134(5)
N15 0.0248(5) 0.0369(5) 0.0248(5) -0.0023(4) -0.0044(4) -0.0110(4)
N18 0.0253(5) 0.0260(5) 0.0387(6) -0.0069(4) -0.0060(4) -0.0062(4)
C6 0.0227(5) 0.0240(5) 0.0193(5) -0.0006(4) -0.0058(4) -0.0054(4)
N17 0.0312(5) 0.0317(5) 0.0387(6) -0.0116(5) -0.0082(5) -0.0017(4)
C5 0.0310(6) 0.0261(5) 0.0210(5) -0.0020(4) -0.0076(4) -0.0027(5)
O4 0.0944(10) 0.0645(8) 0.0272(5) -0.0033(5) -0.0205(6) -0.0242(7)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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
K2 O6 2.7449(10) . ?
K2 N17 2.7650(11) . ?
K2 O6 2.8748(10) 2_765 ?
K2 N18 2.8975(10) . ?
K2 N16 2.9994(11) 2_775 ?
K2 N4 3.0890(10) . ?
K2 N16 3.1301(12) . ?
K2 N5 3.1724(10) 2_775 ?
K2 N17 3.4330(11) 2_675 ?
K2 N15 3.4345(10) 2_775 ?
K2 K2 4.3575(5) 2_765 ?
K2 K2 4.3636(5) 2_775 ?
K2 H5 2.880(18) . ?
K1 O5 2.7837(10) . ?
K1 O4 2.7992(11) . ?
K1 O5 2.8196(11) 2_874 ?
K1 N2 2.8683(10) . ?
K1 N14 2.9656(11) . ?
K1 O1 3.0022(10) . ?
K1 N6 3.3933(12) . ?
K1 O3 3.4037(12) 2_864 ?
K1 N10 3.4358(11) 2_864 ?
K1 K1 4.1644(6) 2_874 ?
N3 N2 1.3209(12) . ?
N3 N4 1.3263(12) . ?
N3 C2 1.4733(14) . ?
O6 K2 2.8749(10) 2_765 ?
O6 H5 0.832(19) . ?
O6 H6 0.847(19) . ?
O1 N1 1.2248(14) . ?
N2 C1 1.3194(14) . ?
N5 N4 1.3205(14) . ?
N5 C1 1.3340(14) . ?
N5 K2 3.1724(10) 2_775 ?
O5 K1 2.8196(11) 2_874 ?
O5 H51 0.77(2) . ?
O5 H52 0.80(2) . ?
N1 O2 1.2219(14) . ?
N1 C1 1.4471(14) . ?
C3 N9 1.3262(14) . ?
C3 N6 1.3284(14) . ?
C3 C2 1.4907(15) . ?
N16 N17 1.3118(15) . ?
N16 N15 1.3457(14) . ?
N16 K2 2.9994(11) 2_775 ?
C2 H1 0.990(14) . ?
C2 H2 0.969(16) . ?
N6 N7 1.3534(14) . ?
N9 N8 1.3481(14) . ?
N8 N7 1.3049(15) . ?
N12 N11 1.3178(13) . ?
N12 N13 1.3275(13) . ?
N12 C5 1.4768(14) . ?
N14 N13 1.3205(14) . ?
N14 C4 1.3291(15) . ?
N11 C4 1.3193(15) . ?
N10 O3 1.2180(16) . ?
N10 O4 1.2217(16) 2_864 ?
N10 C4 1.4504(15) . ?
N10 K1 3.4358(11) 2_864 ?
O3 K1 3.4037(12) 2_864 ?
N15 C6 1.3265(14) . ?
N15 K2 3.4345(10) 2_775 ?
N18 C6 1.3305(14) 2_675 ?
N18 N17 1.3461(14) 2_675 ?
C6 N18 1.3305(14) 2_675 ?
C6 C5 1.4846(16) 2_775 ?
N17 N18 1.3461(14) 2_675 ?
N17 K2 3.4330(11) 2_675 ?
C5 C6 1.4846(16) 2_775 ?
C5 H3 0.955(15) . ?
C5 H4 0.958(15) . ?
O4 N10 1.2217(16) 2_864 ?

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
O6 K2 N17 127.66(3) . . ?
O6 K2 O6 78.34(3) . 2_765 ?
N17 K2 O6 151.33(3) . 2_765 ?
O6 K2 N18 102.10(3) . . ?
N17 K2 N18 86.62(3) . . ?
O6 K2 N18 74.74(3) 2_765 . ?
O6 K2 N16 89.74(3) . 2_775 ?
N17 K2 N16 113.97(3) . 2_775 ?
O6 K2 N16 73.16(3) 2_765 2_775 ?
N18 K2 N16 142.60(3) . 2_775 ?
O6 K2 N4 149.91(3) . . ?
N17 K2 N4 81.75(3) . . ?
O6 K2 N4 74.89(3) 2_765 . ?
N18 K2 N4 83.94(3) . . ?
N16 K2 N4 69.61(3) 2_775 . ?
O6 K2 N16 131.14(3) . . ?
N17 K2 N16 24.73(3) . . ?
O6 K2 N16 146.40(3) 2_765 . ?
N18 K2 N16 107.76(3) . . ?
N16 K2 N16 89.24(3) 2_775 . ?
N4 K2 N16 72.16(3) . . ?
O6 K2 N5 72.86(3) . 2_775 ?
N17 K2 N5 69.68(3) . 2_775 ?
O6 K2 N5 137.00(3) 2_765 2_775 ?
N18 K2 N5 141.92(3) . 2_775 ?
N16 K2 N5 75.44(3) 2_775 2_775 ?
N4 K2 N5 119.73(3) . 2_775 ?
N16 K2 N5 59.70(3) . 2_775 ?
O6 K2 N17 103.81(3) . 2_675 ?
N17 K2 N17 67.46(3) . 2_675 ?
O6 K2 N17 97.06(3) 2_765 2_675 ?
N18 K2 N17 22.58(3) . 2_675 ?
N16 K2 N17 161.56(3) 2_775 2_675 ?
N4 K2 N17 92.95(3) . 2_675 ?
N16 K2 N17 91.05(3) . 2_675 ?
N5 K2 N17 120.22(3) 2_775 2_675 ?
O6 K2 N15 81.86(3) . 2_775 ?
N17 K2 N15 134.89(3) . 2_775 ?
O6 K2 N15 50.59(3) 2_765 2_775 ?
N18 K2 N15 123.53(3) . 2_775 ?
N16 K2 N15 22.88(3) 2_775 2_775 ?
N4 K2 N15 70.63(3) . 2_775 ?
N16 K2 N15 110.62(3) . 2_775 ?
N5 K2 N15 93.64(3) 2_775 2_775 ?
N17 K2 N15 145.99(3) 2_675 2_775 ?
O6 K2 K2 40.25(2) . 2_765 ?
N17 K2 K2 164.52(3) . 2_765 ?
O6 K2 K2 38.091(19) 2_765 2_765 ?
N18 K2 K2 87.62(2) . 2_765 ?
N16 K2 K2 78.82(2) 2_775 2_765 ?
N4 K2 K2 111.90(2) . 2_765 ?
N16 K2 K2 164.56(2) . 2_765 ?
N5 K2 K2 107.27(2) 2_775 2_765 ?
N17 K2 K2 103.38(2) 2_675 2_765 ?
N15 K2 K2 59.465(19) 2_775 2_765 ?
O6 K2 K2 117.95(2) . 2_775 ?
N17 K2 K2 68.14(2) . 2_775 ?
O6 K2 K2 113.48(2) 2_765 2_775 ?
N18 K2 K2 139.90(2) . 2_775 ?
N16 K2 K2 45.83(2) 2_775 2_775 ?
N4 K2 K2 62.664(19) . 2_775 ?
N16 K2 K2 43.42(2) . 2_775 ?
N5 K2 K2 57.675(19) 2_775 2_775 ?
N17 K2 K2 131.70(2) 2_675 2_775 ?
N15 K2 K2 67.625(18) 2_775 2_775 ?
K2 K2 K2 123.924(12) 2_765 2_775 ?
O6 K2 H5 16.8(4) . . ?
N17 K2 H5 123.4(4) . . ?
O6 K2 H5 77.4(3) 2_765 . ?
N18 K2 H5 85.8(4) . . ?
N16 K2 H5 105.3(4) 2_775 . ?
N4 K2 H5 152.1(3) . . ?
N16 K2 H5 135.7(3) . . ?
N5 K2 H5 83.4(4) 2_775 . ?
N17 K2 H5 87.2(4) 2_675 . ?
N15 K2 H5 94.1(4) 2_775 . ?
K2 K2 H5 41.7(3) 2_765 . ?
K2 K2 H5 134.0(4) 2_775 . ?
O5 K1 O4 103.68(3) . . ?
O5 K1 O5 83.99(3) . 2_874 ?
O4 K1 O5 85.23(4) . 2_874 ?
O5 K1 N2 104.56(3) . . ?
O4 K1 N2 138.61(3) . . ?
O5 K1 N2 127.26(3) 2_874 . ?
O5 K1 N14 150.92(3) . . ?
O4 K1 N14 97.07(3) . . ?
O5 K1 N14 77.61(3) 2_874 . ?
N2 K1 N14 70.65(3) . . ?
O5 K1 O1 84.43(3) . . ?
O4 K1 O1 158.18(4) . . ?
O5 K1 O1 75.39(3) 2_874 . ?
N2 K1 O1 54.56(2) . . ?
N14 K1 O1 69.33(3) . . ?
O5 K1 N6 122.45(3) . . ?
O4 K1 N6 71.40(3) . . ?
O5 K1 N6 147.67(3) 2_874 . ?
N2 K1 N6 68.04(3) . . ?
N14 K1 N6 83.31(3) . . ?
O1 K1 N6 121.55(3) . . ?
O5 K1 O3 70.04(3) . 2_864 ?
O4 K1 O3 39.53(3) . 2_864 ?
O5 K1 O3 101.62(3) 2_874 2_864 ?
N2 K1 O3 130.53(3) . 2_864 ?
N14 K1 O3 135.53(3) . 2_864 ?
O1 K1 O3 154.47(3) . 2_864 ?
N6 K1 O3 74.45(3) . 2_864 ?
O5 K1 N10 85.95(3) . 2_864 ?
O4 K1 N10 19.36(3) . 2_864 ?
O5 K1 N10 90.97(3) 2_874 2_864 ?
N2 K1 N10 140.76(3) . 2_864 ?
N14 K1 N10 116.38(3) . 2_864 ?
O1 K1 N10 164.03(3) . 2_864 ?
N6 K1 N10 74.41(3) . 2_864 ?
O3 K1 N10 20.51(3) 2_864 2_864 ?
O5 K1 K1 42.33(2) . 2_874 ?
O4 K1 K1 95.84(3) . 2_874 ?
O5 K1 K1 41.67(2) 2_874 2_874 ?
N2 K1 K1 125.31(2) . 2_874 ?
N14 K1 K1 116.03(3) . 2_874 ?
O1 K1 K1 76.37(2) . 2_874 ?
N6 K1 K1 158.55(2) . 2_874 ?
O3 K1 K1 84.74(2) 2_864 2_874 ?
N10 K1 K1 87.95(2) 2_864 2_874 ?
N2 N3 N4 114.32(9) . . ?
N2 N3 C2 122.84(9) . . ?
N4 N3 C2 122.71(9) . . ?
K2 O6 K2 101.66(3) . 2_765 ?
K2 O6 H5 90.9(12) . . ?
K2 O6 H5 85.1(12) 2_765 . ?
K2 O6 H6 123.8(12) . . ?
K2 O6 H6 132.9(12) 2_765 . ?
H5 O6 H6 104.1(17) . . ?
N1 O1 K1 123.65(7) . . ?
C1 N2 N3 99.72(9) . . ?
C1 N2 K1 123.08(7) . . ?
N3 N2 K1 137.18(7) . . ?
N4 N5 C1 104.01(9) . . ?
N4 N5 K2 121.64(7) . 2_775 ?
C1 N5 K2 133.88(7) . 2_775 ?
K1 O5 K1 96.01(3) . 2_874 ?
K1 O5 H51 114.8(15) . . ?
K1 O5 H51 112.6(15) 2_874 . ?
K1 O5 H52 121.4(14) . . ?
K1 O5 H52 110.5(14) 2_874 . ?
H51 O5 H52 102(2) . . ?
O2 N1 O1 125.79(11) . . ?
O2 N1 C1 117.00(11) . . ?
O1 N1 C1 117.21(10) . . ?
N5 N4 N3 106.42(9) . . ?
N5 N4 K2 111.69(6) . . ?
N3 N4 K2 128.07(7) . . ?
N9 C3 N6 112.10(10) . . ?
N9 C3 C2 123.39(10) . . ?
N6 C3 C2 124.51(10) . . ?
N17 N16 N15 109.06(9) . . ?
N17 N16 K2 152.58(8) . 2_775 ?
N15 N16 K2 97.04(7) . 2_775 ?
N17 N16 K2 61.86(6) . . ?
N15 N16 K2 158.16(8) . . ?
K2 N16 K2 90.76(3) 2_775 . ?
N3 C2 C3 111.15(9) . . ?
N3 C2 H1 107.3(8) . . ?
C3 C2 H1 109.8(8) . . ?
N3 C2 H2 105.2(9) . . ?
C3 C2 H2 112.3(9) . . ?
H1 C2 H2 110.8(12) . . ?
N2 C1 N5 115.53(10) . . ?
N2 C1 N1 121.29(10) . . ?
N5 C1 N1 123.12(10) . . ?
C3 N6 N7 104.32(9) . . ?
C3 N6 K1 97.88(7) . . ?
N7 N6 K1 98.02(8) . . ?
C3 N9 N8 104.79(10) . . ?
N7 N8 N9 109.26(10) . . ?
N8 N7 N6 109.53(10) . . ?
N11 N12 N13 114.38(9) . . ?
N11 N12 C5 121.99(9) . . ?
N13 N12 C5 123.63(9) . . ?
N13 N14 C4 104.27(10) . . ?
N13 N14 K1 121.66(7) . . ?
C4 N14 K1 133.92(8) . . ?
N12 N11 C4 99.78(9) . . ?
N14 N13 N12 106.12(9) . . ?
O3 N10 O4 125.96(12) . 2_864 ?
O3 N10 C4 118.05(11) . . ?
O4 N10 C4 115.98(12) 2_864 . ?
O3 N10 K1 78.26(7) . 2_864 ?
O4 N10 K1 49.41(7) 2_864 2_864 ?
C4 N10 K1 158.63(9) . 2_864 ?
N10 O3 K1 81.23(8) . 2_864 ?
N11 C4 N14 115.45(10) . . ?
N11 C4 N10 122.25(11) . . ?
N14 C4 N10 122.28(11) . . ?
C6 N15 N16 104.78(9) . . ?
C6 N15 K2 162.89(8) . 2_775 ?
N16 N15 K2 60.08(6) . 2_775 ?
C6 N18 N17 104.25(9) 2_675 2_675 ?
C6 N18 K2 138.91(8) 2_675 . ?
N17 N18 K2 101.67(7) 2_675 . ?
N15 C6 N18 112.19(10) . 2_675 ?
N15 C6 C5 123.41(10) . 2_775 ?
N18 C6 C5 124.38(10) 2_675 2_775 ?
N16 N17 N18 109.71(10) . 2_675 ?
N16 N17 K2 93.41(7) . . ?
N18 N17 K2 148.28(9) 2_675 . ?
N16 N17 K2 148.40(8) . 2_675 ?
N18 N17 K2 55.75(6) 2_675 2_675 ?
K2 N17 K2 112.54(3) . 2_675 ?
N12 C5 C6 110.88(9) . 2_775 ?
N12 C5 H3 106.1(9) . . ?
C6 C5 H3 111.0(9) 2_775 . ?
N12 C5 H4 105.8(9) . . ?
C6 C5 H4 112.3(9) 2_775 . ?
H3 C5 H4 110.4(12) . . ?
N10 O4 K1 111.23(9) 2_864 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N17 K2 O6 K2 166.51(3) . . . 2_765 ?
O6 K2 O6 K2 0.0 2_765 . . 2_765 ?
N18 K2 O6 K2 71.39(3) . . . 2_765 ?
N16 K2 O6 K2 -72.85(3) 2_775 . . 2_765 ?
N4 K2 O6 K2 -27.50(7) . . . 2_765 ?
N16 K2 O6 K2 -161.62(3) . . . 2_765 ?
N5 K2 O6 K2 -147.68(4) 2_775 . . 2_765 ?
N17 K2 O6 K2 94.51(3) 2_675 . . 2_765 ?
N15 K2 O6 K2 -51.30(3) 2_775 . . 2_765 ?
K2 K2 O6 K2 -110.55(2) 2_775 . . 2_765 ?
O5 K1 O1 N1 108.09(9) . . . . ?
O4 K1 O1 N1 -138.63(10) . . . . ?
O5 K1 O1 N1 -166.69(9) 2_874 . . . ?
N2 K1 O1 N1 -4.22(8) . . . . ?
N14 K1 O1 N1 -84.66(9) . . . . ?
N6 K1 O1 N1 -16.86(10) . . . . ?
O3 K1 O1 N1 106.91(10) 2_864 . . . ?
N10 K1 O1 N1 161.26(10) 2_864 . . . ?
K1 K1 O1 N1 150.29(9) 2_874 . . . ?
N4 N3 N2 C1 0.16(11) . . . . ?
C2 N3 N2 C1 176.09(9) . . . . ?
N4 N3 N2 K1 178.54(7) . . . . ?
C2 N3 N2 K1 -5.53(15) . . . . ?
O5 K1 N2 C1 -69.45(8) . . . . ?
O4 K1 N2 C1 158.92(8) . . . . ?
O5 K1 N2 C1 24.09(9) 2_874 . . . ?
N14 K1 N2 C1 80.53(8) . . . . ?
O1 K1 N2 C1 2.61(7) . . . . ?
N6 K1 N2 C1 171.01(9) . . . . ?
O3 K1 N2 C1 -145.45(7) 2_864 . . . ?
N10 K1 N2 C1 -171.13(7) 2_864 . . . ?
K1 K1 N2 C1 -28.21(9) 2_874 . . . ?
O5 K1 N2 N3 112.46(10) . . . . ?
O4 K1 N2 N3 -19.17(12) . . . . ?
O5 K1 N2 N3 -154.00(9) 2_874 . . . ?
N14 K1 N2 N3 -97.57(10) . . . . ?
O1 K1 N2 N3 -175.49(11) . . . . ?
N6 K1 N2 N3 -7.08(9) . . . . ?
O3 K1 N2 N3 36.45(11) 2_864 . . . ?
N10 K1 N2 N3 10.77(12) 2_864 . . . ?
K1 K1 N2 N3 153.69(9) 2_874 . . . ?
O4 K1 O5 K1 -83.58(4) . . . 2_874 ?
O5 K1 O5 K1 0.0 2_874 . . 2_874 ?
N2 K1 O5 K1 126.98(3) . . . 2_874 ?
N14 K1 O5 K1 50.71(7) . . . 2_874 ?
O1 K1 O5 K1 75.84(3) . . . 2_874 ?
N6 K1 O5 K1 -160.03(3) . . . 2_874 ?
O3 K1 O5 K1 -104.70(4) 2_864 . . 2_874 ?
N10 K1 O5 K1 -91.41(3) 2_864 . . 2_874 ?
K1 O1 N1 O2 -175.74(9) . . . . ?
K1 O1 N1 C1 5.26(13) . . . . ?
C1 N5 N4 N3 -0.16(11) . . . . ?
K2 N5 N4 N3 -173.30(6) 2_775 . . . ?
C1 N5 N4 K2 143.84(7) . . . . ?
K2 N5 N4 K2 -29.30(9) 2_775 . . . ?
N2 N3 N4 N5 0.00(12) . . . . ?
C2 N3 N4 N5 -175.94(9) . . . . ?
N2 N3 N4 K2 -136.07(8) . . . . ?
C2 N3 N4 K2 47.99(13) . . . . ?
O6 K2 N4 N5 -79.29(9) . . . . ?
N17 K2 N4 N5 89.54(7) . . . . ?
O6 K2 N4 N5 -107.22(7) 2_765 . . . ?
N18 K2 N4 N5 176.99(7) . . . . ?
N16 K2 N4 N5 -29.92(7) 2_775 . . . ?
N16 K2 N4 N5 66.10(7) . . . . ?
N5 K2 N4 N5 28.68(9) 2_775 . . . ?
N17 K2 N4 N5 156.25(7) 2_675 . . . ?
N15 K2 N4 N5 -54.25(7) 2_775 . . . ?
K2 K2 N4 N5 -98.05(7) 2_765 . . . ?
K2 K2 N4 N5 19.94(6) 2_775 . . . ?
O6 K2 N4 N3 54.97(11) . . . . ?
N17 K2 N4 N3 -136.20(9) . . . . ?
O6 K2 N4 N3 27.03(8) 2_765 . . . ?
N18 K2 N4 N3 -48.76(9) . . . . ?
N16 K2 N4 N3 104.34(9) 2_775 . . . ?
N16 K2 N4 N3 -159.64(9) . . . . ?
N5 K2 N4 N3 162.94(8) 2_775 . . . ?
N17 K2 N4 N3 -69.49(9) 2_675 . . . ?
N15 K2 N4 N3 80.01(9) 2_775 . . . ?
K2 K2 N4 N3 36.21(9) 2_765 . . . ?
K2 K2 N4 N3 154.20(9) 2_775 . . . ?
O6 K2 N16 N17 -92.44(8) . . . . ?
O6 K2 N16 N17 121.47(8) 2_765 . . . ?
N18 K2 N16 N17 32.46(8) . . . . ?
N16 K2 N16 N17 178.57(8) 2_775 . . . ?
N4 K2 N16 N17 109.77(7) . . . . ?
N5 K2 N16 N17 -107.91(8) 2_775 . . . ?
N17 K2 N16 N17 17.01(9) 2_675 . . . ?
N15 K2 N16 N17 170.22(7) 2_775 . . . ?
K2 K2 N16 N17 -142.37(8) 2_765 . . . ?
K2 K2 N16 N17 178.57(8) 2_775 . . . ?
O6 K2 N16 N15 -22.2(2) . . . . ?
N17 K2 N16 N15 70.2(2) . . . . ?
O6 K2 N16 N15 -168.33(18) 2_765 . . . ?
N18 K2 N16 N15 102.7(2) . . . . ?
N16 K2 N16 N15 -111.2(2) 2_775 . . . ?
N4 K2 N16 N15 180.0(2) . . . . ?
N5 K2 N16 N15 -37.71(19) 2_775 . . . ?
N17 K2 N16 N15 87.2(2) 2_675 . . . ?
N15 K2 N16 N15 -119.59(19) 2_775 . . . ?
K2 K2 N16 N15 -72.2(2) 2_765 . . . ?
K2 K2 N16 N15 -111.2(2) 2_775 . . . ?
O6 K2 N16 K2 88.99(4) . . . 2_775 ?
N17 K2 N16 K2 -178.57(8) . . . 2_775 ?
O6 K2 N16 K2 -57.09(6) 2_765 . . 2_775 ?
N18 K2 N16 K2 -146.11(3) . . . 2_775 ?
N16 K2 N16 K2 0.0 2_775 . . 2_775 ?
N4 K2 N16 K2 -68.79(3) . . . 2_775 ?
N5 K2 N16 K2 73.53(3) 2_775 . . 2_775 ?
N17 K2 N16 K2 -161.56(3) 2_675 . . 2_775 ?
N15 K2 N16 K2 -8.35(3) 2_775 . . 2_775 ?
K2 K2 N16 K2 39.07(9) 2_765 . . 2_775 ?
N2 N3 C2 C3 46.47(13) . . . . ?
N4 N3 C2 C3 -137.93(10) . . . . ?
N9 C3 C2 N3 72.95(14) . . . . ?
N6 C3 C2 N3 -107.65(13) . . . . ?
N3 N2 C1 N5 -0.27(12) . . . . ?
K1 N2 C1 N5 -178.96(7) . . . . ?
N3 N2 C1 N1 177.08(9) . . . . ?
K1 N2 C1 N1 -1.60(13) . . . . ?
N4 N5 C1 N2 0.29(13) . . . . ?
K2 N5 C1 N2 172.18(7) 2_775 . . . ?
N4 N5 C1 N1 -177.01(9) . . . . ?
K2 N5 C1 N1 -5.12(16) 2_775 . . . ?
O2 N1 C1 N2 178.41(11) . . . . ?
O1 N1 C1 N2 -2.50(15) . . . . ?
O2 N1 C1 N5 -4.45(16) . . . . ?
O1 N1 C1 N5 174.65(10) . . . . ?
N9 C3 N6 N7 0.13(14) . . . . ?
C2 C3 N6 N7 -179.34(10) . . . . ?
N9 C3 N6 K1 -100.28(9) . . . . ?
C2 C3 N6 K1 80.26(11) . . . . ?
O5 K1 N6 C3 -113.36(7) . . . . ?
O4 K1 N6 C3 151.96(8) . . . . ?
O5 K1 N6 C3 106.05(8) 2_874 . . . ?
N2 K1 N6 C3 -19.64(7) . . . . ?
N14 K1 N6 C3 52.16(7) . . . . ?
O1 K1 N6 C3 -8.56(8) . . . . ?
O3 K1 N6 C3 -166.72(7) 2_864 . . . ?
N10 K1 N6 C3 171.98(7) 2_864 . . . ?
K1 K1 N6 C3 -152.32(6) 2_874 . . . ?
O5 K1 N6 N7 140.88(7) . . . . ?
O4 K1 N6 N7 46.20(7) . . . . ?
O5 K1 N6 N7 0.30(10) 2_874 . . . ?
N2 K1 N6 N7 -125.39(7) . . . . ?
N14 K1 N6 N7 -53.60(7) . . . . ?
O1 K1 N6 N7 -114.32(7) . . . . ?
O3 K1 N6 N7 87.52(7) 2_864 . . . ?
N10 K1 N6 N7 66.22(7) 2_864 . . . ?
K1 K1 N6 N7 101.92(8) 2_874 . . . ?
N6 C3 N9 N8 0.19(14) . . . . ?
C2 C3 N9 N8 179.67(10) . . . . ?
C3 N9 N8 N7 -0.46(14) . . . . ?
N9 N8 N7 N6 0.56(15) . . . . ?
C3 N6 N7 N8 -0.42(14) . . . . ?
K1 N6 N7 N8 99.88(9) . . . . ?
O5 K1 N14 N13 61.84(12) . . . . ?
O4 K1 N14 N13 -162.65(10) . . . . ?
O5 K1 N14 N13 113.84(10) 2_874 . . . ?
N2 K1 N14 N13 -23.39(9) . . . . ?
O1 K1 N14 N13 34.98(9) . . . . ?
N6 K1 N14 N13 -92.42(10) . . . . ?
O3 K1 N14 N13 -152.11(9) 2_864 . . . ?
N10 K1 N14 N13 -161.30(9) 2_864 . . . ?
K1 K1 N14 N13 97.29(9) 2_874 . . . ?
O5 K1 N14 C4 -112.97(12) . . . . ?
O4 K1 N14 C4 22.53(12) . . . . ?
O5 K1 N14 C4 -60.97(12) 2_874 . . . ?
N2 K1 N14 C4 161.80(12) . . . . ?
O1 K1 N14 C4 -139.83(12) . . . . ?
N6 K1 N14 C4 92.77(12) . . . . ?
O3 K1 N14 C4 33.08(14) 2_864 . . . ?
N10 K1 N14 C4 23.89(13) 2_864 . . . ?
K1 K1 N14 C4 -77.52(12) 2_874 . . . ?
N13 N12 N11 C4 -0.56(12) . . . . ?
C5 N12 N11 C4 178.79(10) . . . . ?
C4 N14 N13 N12 -0.26(13) . . . . ?
K1 N14 N13 N12 -176.41(7) . . . . ?
N11 N12 N13 N14 0.55(13) . . . . ?
C5 N12 N13 N14 -178.79(11) . . . . ?
O4 N10 O3 K1 -13.65(14) 2_864 . . 2_864 ?
C4 N10 O3 K1 165.24(10) . . . 2_864 ?
N12 N11 C4 N14 0.39(13) . . . . ?
N12 N11 C4 N10 -177.79(10) . . . . ?
N13 N14 C4 N11 -0.09(15) . . . . ?
K1 N14 C4 N11 175.36(8) . . . . ?
N13 N14 C4 N10 178.09(11) . . . . ?
K1 N14 C4 N10 -6.46(18) . . . . ?
O3 N10 C4 N11 -4.36(18) . . . . ?
O4 N10 C4 N11 174.64(12) 2_864 . . . ?
K1 N10 C4 N11 132.44(18) 2_864 . . . ?
O3 N10 C4 N14 177.59(12) . . . . ?
O4 N10 C4 N14 -3.41(18) 2_864 . . . ?
K1 N10 C4 N14 -45.6(3) 2_864 . . . ?
N17 N16 N15 C6 0.13(12) . . . . ?
K2 N16 N15 C6 -171.35(7) 2_775 . . . ?
K2 N16 N15 C6 -61.2(2) . . . . ?
N17 N16 N15 K2 171.48(10) . . . 2_775 ?
K2 N16 N15 K2 110.1(2) . . . 2_775 ?
O6 K2 N18 C6 -31.37(12) . . . 2_675 ?
N17 K2 N18 C6 -159.20(12) . . . 2_675 ?
O6 K2 N18 C6 42.80(11) 2_765 . . 2_675 ?
N16 K2 N18 C6 74.45(13) 2_775 . . 2_675 ?
N4 K2 N18 C6 118.75(12) . . . 2_675 ?
N16 K2 N18 C6 -172.20(11) . . . 2_675 ?
N5 K2 N18 C6 -108.95(11) 2_775 . . 2_675 ?
N17 K2 N18 C6 -128.28(16) 2_675 . . 2_675 ?
N15 K2 N18 C6 56.81(13) 2_775 . . 2_675 ?
K2 K2 N18 C6 6.42(12) 2_765 . . 2_675 ?
K2 K2 N18 C6 151.29(10) 2_775 . . 2_675 ?
O6 K2 N18 N17 96.90(7) . . . 2_675 ?
N17 K2 N18 N17 -30.92(9) . . . 2_675 ?
O6 K2 N18 N17 171.08(8) 2_765 . . 2_675 ?
N16 K2 N18 N17 -157.27(7) 2_775 . . 2_675 ?
N4 K2 N18 N17 -112.97(8) . . . 2_675 ?
N16 K2 N18 N17 -43.92(8) . . . 2_675 ?
N5 K2 N18 N17 19.33(10) 2_775 . . 2_675 ?
N15 K2 N18 N17 -174.91(7) 2_775 . . 2_675 ?
K2 K2 N18 N17 134.70(7) 2_765 . . 2_675 ?
K2 K2 N18 N17 -80.44(8) 2_775 . . 2_675 ?
N16 N15 C6 N18 0.15(13) . . . 2_675 ?
K2 N15 C6 N18 -26.2(3) 2_775 . . 2_675 ?
N16 N15 C6 C5 -178.44(10) . . . 2_775 ?
K2 N15 C6 C5 155.25(19) 2_775 . . 2_775 ?
N15 N16 N17 N18 -0.37(13) . . . 2_675 ?
K2 N16 N17 N18 161.01(13) 2_775 . . 2_675 ?
K2 N16 N17 N18 157.89(11) . . . 2_675 ?
N15 N16 N17 K2 -158.26(8) . . . . ?
K2 N16 N17 K2 3.12(18) 2_775 . . . ?
N15 N16 N17 K2 55.66(18) . . . 2_675 ?
K2 N16 N17 K2 -142.96(11) 2_775 . . 2_675 ?
K2 N16 N17 K2 -146.08(15) . . . 2_675 ?
O6 K2 N17 N16 108.11(7) . . . . ?
O6 K2 N17 N16 -100.33(8) 2_765 . . . ?
N18 K2 N17 N16 -149.20(7) . . . . ?
N16 K2 N17 N16 -1.57(9) 2_775 . . . ?
N4 K2 N17 N16 -64.85(7) . . . . ?
N5 K2 N17 N16 61.17(7) 2_775 . . . ?
N17 K2 N17 N16 -161.54(9) 2_675 . . . ?
N15 K2 N17 N16 -12.97(9) 2_775 . . . ?
K2 K2 N17 N16 142.49(8) 2_765 . . . ?
K2 K2 N17 N16 -1.06(6) 2_775 . . . ?
O6 K2 N17 N18 -29.53(17) . . . 2_675 ?
O6 K2 N17 N18 122.03(14) 2_765 . . 2_675 ?
N18 K2 N17 N18 73.16(16) . . . 2_675 ?
N16 K2 N17 N18 -139.21(15) 2_775 . . 2_675 ?
N4 K2 N17 N18 157.52(15) . . . 2_675 ?
N16 K2 N17 N18 -137.64(19) . . . 2_675 ?
N5 K2 N17 N18 -76.47(15) 2_775 . . 2_675 ?
N17 K2 N17 N18 60.82(14) 2_675 . . 2_675 ?
N15 K2 N17 N18 -150.61(14) 2_775 . . 2_675 ?
K2 K2 N17 N18 4.8(2) 2_765 . . 2_675 ?
K2 K2 N17 N18 -138.70(16) 2_775 . . 2_675 ?
O6 K2 N17 K2 -90.35(4) . . . 2_675 ?
O6 K2 N17 K2 61.21(8) 2_765 . . 2_675 ?
N18 K2 N17 K2 12.34(4) . . . 2_675 ?
N16 K2 N17 K2 159.97(3) 2_775 . . 2_675 ?
N4 K2 N17 K2 96.70(4) . . . 2_675 ?
N16 K2 N17 K2 161.54(9) . . . 2_675 ?
N5 K2 N17 K2 -137.29(4) 2_775 . . 2_675 ?
N17 K2 N17 K2 0.0 2_675 . . 2_675 ?
N15 K2 N17 K2 148.57(3) 2_775 . . 2_675 ?
K2 K2 N17 K2 -55.97(11) 2_765 . . 2_675 ?
K2 K2 N17 K2 160.48(4) 2_775 . . 2_675 ?
N11 N12 C5 C6 -172.75(10) . . . 2_775 ?
N13 N12 C5 C6 6.54(16) . . . 2_775 ?
O5 K1 O4 N10 -24.18(11) . . . 2_864 ?
O5 K1 O4 N10 -106.80(10) 2_874 . . 2_864 ?
N2 K1 O4 N10 107.70(10) . . . 2_864 ?
N14 K1 O4 N10 176.34(10) . . . 2_864 ?
O1 K1 O4 N10 -133.98(10) . . . 2_864 ?
N6 K1 O4 N10 95.87(11) . . . 2_864 ?
O3 K1 O4 N10 7.96(8) 2_864 . . 2_864 ?
K1 K1 O4 N10 -66.45(10) 2_874 . . 2_864 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H5 N15 0.832(19) 1.93(2) 2.7430(13) 166.1(17) 1_545
O6 H6 N9 0.847(19) 2.04(2) 2.8780(14) 168.4(17) 2_765
O5 H52 N6 0.80(2) 2.22(2) 3.0097(15) 171.7(19) 2_774

data_dx121-RbNTTz_H2O
_database_code_depnum_ccdc_archive 'CCDC 704407'

_audit_creation_date             2008-09-01T19:17:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C6 H8 N18 O6 Rb2 '
_chemical_formula_sum            'C6 H8 N18 O6 Rb2 '
_chemical_formula_weight         599.24

#------------------ UNIT CELL INFORMATION -----------------------------------#

_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                   7.5518(4)
_cell_length_b                   7.5556(4)
_cell_length_c                   18.2305(9)
_cell_angle_alpha                78.960(5)
_cell_angle_beta                 85.340(4)
_cell_angle_gamma                71.073(5)
_cell_volume                     965.55(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4789
_cell_measurement_theta_min      3.7206
_cell_measurement_theta_max      29.9985
#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    5.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area detector'
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            12858
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         30.07
_reflns_number_total             5580
_reflns_number_gt                3400

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        30.07
_diffrn_measured_fraction_theta_full 0.981
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.4333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^

_refine_ls_number_reflns         5580
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0465
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.089

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#
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
Rb2 Rb -0.29272(3) 1.15832(3) -0.003402(13) 0.02608(7) Uani 1 1 d . . .
Rb1 Rb -0.35439(4) 0.67580(4) 0.427345(13) 0.03474(8) Uani 1 1 d . . .
O6 O 0.0073(3) 1.0511(3) -0.11450(12) 0.0333(4) Uani 1 1 d . . .
O3 O -0.5271(2) 0.5436(2) 0.30339(11) 0.0382(4) Uani 1 1 d . . .
N6 N -0.0864(3) 0.6586(3) 0.06428(11) 0.0304(5) Uani 1 1 d . . .
N3 N 0.0611(3) 0.3692(3) 0.21715(10) 0.0242(4) Uani 1 1 d . . .
O4 O -0.6523(3) 0.5993(3) 0.19458(12) 0.0516(6) Uani 1 1 d . . .
O5 O -0.7070(3) 0.7338(3) 0.51150(13) 0.0384(5) Uani 1 1 d . . .
O1 O 0.3529(3) 0.1692(3) 0.40345(11) 0.0598(6) Uani 1 1 d . . .
N12 N -0.4066(2) 1.0165(2) 0.22467(10) 0.0209(4) Uani 1 1 d . . .
N15 N -0.1553(3) 1.0176(3) 0.37175(11) 0.0336(5) Uani 1 1 d . . .
N11 N -0.4315(3) 0.8642(3) 0.26771(10) 0.0238(4) Uani 1 1 d . . .
N14 N -0.5443(3) 0.9157(3) 0.15337(11) 0.0284(5) Uani 1 1 d . . .
N2 N 0.1920(3) 0.2754(3) 0.26693(11) 0.0268(5) Uani 1 1 d . . .
C5 C -0.3252(3) 1.1436(3) 0.25152(13) 0.0260(5) Uani 1 1 d . . .
H5A H -0.4184 1.2243 0.2810 0.031 Uiso 1 1 calc R . .
H5B H -0.2892 1.2248 0.2091 0.031 Uiso 1 1 calc R . .
N016 N 0.0070(3) 0.9402(3) 0.27006(12) 0.0354(5) Uani 1 1 d . . .
N17 N 0.1175(3) 0.8622(3) 0.33001(12) 0.0380(5) Uani 1 1 d . . .
N1 N 0.1974(3) 0.2873(4) 0.39846(13) 0.0445(6) Uani 1 1 d . . .
N13 N -0.4728(3) 1.0525(3) 0.15641(11) 0.0277(5) Uani 1 1 d . . .
N5 N -0.0603(3) 0.4674(3) 0.31636(12) 0.0374(5) Uani 1 1 d . . .
N16 N 0.0218(3) 0.9080(3) 0.39041(12) 0.0345(5) Uani 1 1 d . . .
C6 C -0.1568(3) 1.0333(3) 0.29831(13) 0.0219(5) Uani 1 1 d . . .
N8 N -0.3295(3) 0.5930(3) 0.03635(12) 0.0386(6) Uani 1 1 d . . .
N4 N -0.0912(3) 0.4839(3) 0.24440(11) 0.0333(5) Uani 1 1 d . . .
C2 C 0.0861(3) 0.3475(3) 0.13807(12) 0.0273(5) Uani 1 1 d . . .
H2A H 0.0977 0.2179 0.1341 0.033 Uiso 1 1 calc R . .
H2B H 0.2003 0.3723 0.1180 0.033 Uiso 1 1 calc R . .
N7 N -0.2496(3) 0.7269(3) 0.02794(12) 0.0364(5) Uani 1 1 d . . .
N9 N -0.2213(3) 0.4349(3) 0.07880(12) 0.0319(5) Uani 1 1 d . . .
N10 N -0.5692(3) 0.6375(3) 0.24096(13) 0.0331(5) Uani 1 1 d . . .
O2 O 0.1096(3) 0.3669(4) 0.44865(11) 0.0696(7) Uani 1 1 d . . .
C1 C 0.1099(3) 0.3415(3) 0.32652(13) 0.0279(6) Uani 1 1 d . . .
C3 C -0.0758(3) 0.4814(3) 0.09372(12) 0.0224(5) Uani 1 1 d . . .
C4 C -0.5175(3) 0.8083(3) 0.22069(13) 0.0216(5) Uani 1 1 d . . .
H5 H -0.016(5) 1.077(5) -0.160(2) 0.091(14) Uiso 1 1 d . . .
H6 H 0.021(4) 1.148(4) -0.1076(15) 0.042(9) Uiso 1 1 d . . .
H7 H -0.740(4) 0.795(4) 0.5412(14) 0.044(8) Uiso 1 1 d . . .
H8 H -0.795(6) 0.783(6) 0.485(2) 0.104(16) Uiso 1 1 d . . .

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
Rb2 0.02626(14) 0.02595(13) 0.02289(13) -0.00394(10) -0.00450(10) -0.00325(10)
Rb1 0.04293(17) 0.03955(16) 0.02148(14) -0.00223(11) 0.00012(11) -0.01461(13)
O6 0.0398(11) 0.0283(11) 0.0323(12) -0.0036(9) -0.0053(9) -0.0111(9)
O3 0.0424(11) 0.0219(10) 0.0480(12) -0.0026(9) -0.0048(9) -0.0080(8)
N6 0.0400(13) 0.0262(11) 0.0252(11) -0.0019(9) -0.0079(10) -0.0104(10)
N3 0.0223(11) 0.0284(11) 0.0214(11) -0.0020(8) -0.0031(8) -0.0080(9)
O4 0.0616(14) 0.0397(12) 0.0654(15) -0.0123(10) -0.0251(11) -0.0248(10)
O5 0.0356(12) 0.0392(12) 0.0345(12) -0.0119(10) -0.0032(10) 0.0001(9)
O1 0.0445(13) 0.0899(18) 0.0377(12) 0.0078(11) -0.0179(10) -0.0183(13)
N12 0.0206(10) 0.0190(10) 0.0213(10) -0.0026(8) -0.0027(8) -0.0038(8)
N15 0.0285(12) 0.0442(13) 0.0258(12) -0.0067(10) -0.0062(9) -0.0067(10)
N11 0.0257(11) 0.0192(10) 0.0257(11) -0.0005(8) -0.0032(9) -0.0072(9)
N14 0.0246(11) 0.0321(12) 0.0294(12) -0.0092(9) -0.0045(9) -0.0070(9)
N2 0.0224(11) 0.0322(12) 0.0233(11) 0.0012(9) -0.0059(9) -0.0074(9)
C5 0.0293(14) 0.0216(12) 0.0291(14) -0.0046(10) -0.0030(11) -0.0101(11)
N016 0.0288(12) 0.0444(14) 0.0300(13) -0.0077(10) -0.0010(10) -0.0067(11)
N17 0.0275(12) 0.0455(14) 0.0371(14) -0.0099(11) -0.0036(10) -0.0037(11)
N1 0.0394(15) 0.0687(18) 0.0292(14) 0.0004(13) -0.0062(12) -0.0261(14)
N13 0.0263(11) 0.0341(12) 0.0218(11) -0.0033(9) -0.0051(9) -0.0080(9)
N5 0.0371(14) 0.0478(14) 0.0241(12) -0.0072(10) 0.0019(10) -0.0092(11)
N16 0.0307(13) 0.0404(13) 0.0302(12) -0.0039(10) -0.0089(10) -0.0077(10)
C6 0.0235(13) 0.0215(12) 0.0229(13) -0.0059(10) -0.0019(10) -0.0085(10)
N8 0.0326(13) 0.0358(13) 0.0423(14) -0.0098(11) -0.0136(11) 0.0011(11)
N4 0.0297(12) 0.0369(13) 0.0262(12) -0.0085(10) 0.0015(9) 0.0004(10)
C2 0.0288(14) 0.0311(14) 0.0219(13) -0.0063(10) -0.0023(10) -0.0079(11)
N7 0.0475(14) 0.0262(12) 0.0284(12) -0.0039(9) -0.0075(10) -0.0008(11)
N9 0.0289(12) 0.0280(12) 0.0373(13) -0.0044(10) -0.0125(10) -0.0049(10)
N10 0.0300(12) 0.0217(11) 0.0470(15) -0.0086(11) -0.0061(11) -0.0045(10)
O2 0.0704(16) 0.118(2) 0.0259(12) -0.0219(13) 0.0000(11) -0.0312(15)
C1 0.0283(14) 0.0353(15) 0.0212(13) 0.0006(11) -0.0043(11) -0.0139(12)
C3 0.0247(13) 0.0233(13) 0.0185(12) -0.0046(10) -0.0056(10) -0.0050(10)
C4 0.0187(12) 0.0171(12) 0.0267(13) -0.0045(10) -0.0049(10) -0.0012(10)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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
Rb2 N8 2.899(2) 2_475 ?
Rb2 O6 2.930(2) . ?
Rb2 N9 2.994(2) 1_565 ?
Rb2 O6 3.002(2) 2_575 ?
Rb2 N7 3.111(2) . ?
Rb2 N13 3.185(2) . ?
Rb2 N14 3.2989(19) 2_475 ?
Rb2 N7 3.327(2) 2_475 ?
Rb2 N8 3.415(2) 1_565 ?
Rb2 N6 3.580(2) 2_575 ?
Rb2 N6 3.592(2) . ?
Rb2 O4 3.601(2) 2_475 ?
Rb2 H6 2.90(3) . ?
Rb1 O5 2.912(2) . ?
Rb1 O2 2.941(2) 2_566 ?
Rb1 O5 2.976(2) 2_466 ?
Rb1 N11 2.9974(19) . ?
Rb1 N5 3.119(2) . ?
Rb1 O3 3.1611(18) . ?
Rb1 N15 3.350(2) . ?
Rb1 O1 3.505(2) 2_566 ?
Rb1 O2 3.529(2) . ?
Rb1 N1 3.569(2) 2_566 ?
Rb1 O1 3.627(2) 1_465 ?
Rb1 Rb1 4.3655(6) 2_466 ?
Rb1 H8 3.29(4) . ?
O6 Rb2 3.002(2) 2_575 ?
O6 H5 0.84(4) . ?
O6 H6 0.80(3) . ?
O3 N10 1.226(3) . ?
N6 C3 1.322(3) . ?
N6 N7 1.347(3) . ?
N6 Rb2 3.580(2) 2_575 ?
N3 N4 1.321(3) . ?
N3 N2 1.323(2) . ?
N3 C2 1.472(3) . ?
O4 N10 1.220(2) . ?
O4 Rb2 3.601(2) 2_475 ?
O5 Rb1 2.976(2) 2_466 ?
O5 H7 0.75(3) . ?
O5 H8 0.80(4) . ?
O1 N1 1.221(3) . ?
O1 Rb1 3.505(2) 2_566 ?
O1 Rb1 3.627(2) 1_645 ?
N12 N11 1.321(2) . ?
N12 N13 1.325(2) . ?
N12 C5 1.467(3) . ?
N15 C6 1.322(3) . ?
N15 N16 1.356(3) . ?
N11 C4 1.320(3) . ?
N14 N13 1.323(3) . ?
N14 C4 1.326(3) . ?
N14 Rb2 3.2989(19) 2_475 ?
N2 C1 1.308(3) . ?
C5 C6 1.502(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N016 C6 1.327(3) . ?
N016 N17 1.350(3) . ?
N17 N16 1.307(3) . ?
N1 O2 1.221(3) . ?
N1 C1 1.444(3) . ?
N1 Rb1 3.569(2) 2_566 ?
N5 N4 1.326(3) . ?
N5 C1 1.330(3) . ?
N8 N7 1.316(3) . ?
N8 N9 1.345(3) . ?
N8 Rb2 2.899(2) 2_475 ?
N8 Rb2 3.415(2) 1_545 ?
C2 C3 1.489(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N7 Rb2 3.327(2) 2_475 ?
N9 C3 1.319(3) . ?
N9 Rb2 2.994(2) 1_545 ?
N10 C4 1.440(3) . ?
O2 Rb1 2.941(2) 2_566 ?

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
N8 Rb2 O6 125.39(6) 2_475 . ?
N8 Rb2 N9 91.31(6) 2_475 1_565 ?
O6 Rb2 N9 109.75(6) . 1_565 ?
N8 Rb2 O6 146.88(6) 2_475 2_575 ?
O6 Rb2 O6 87.34(6) . 2_575 ?
N9 Rb2 O6 70.31(6) 1_565 2_575 ?
N8 Rb2 N7 114.54(6) 2_475 . ?
O6 Rb2 N7 83.93(6) . . ?
N9 Rb2 N7 136.59(6) 1_565 . ?
O6 Rb2 N7 69.42(6) 2_575 . ?
N8 Rb2 N13 83.32(6) 2_475 . ?
O6 Rb2 N13 148.39(5) . . ?
N9 Rb2 N13 79.13(5) 1_565 . ?
O6 Rb2 N13 66.63(5) 2_575 . ?
N7 Rb2 N13 70.63(5) . . ?
N8 Rb2 N14 67.57(5) 2_475 2_475 ?
O6 Rb2 N14 69.08(6) . 2_475 ?
N9 Rb2 N14 148.12(5) 1_565 2_475 ?
O6 Rb2 N14 139.26(5) 2_575 2_475 ?
N7 Rb2 N14 75.24(5) . 2_475 ?
N13 Rb2 N14 119.41(5) . 2_475 ?
N8 Rb2 N7 23.12(5) 2_475 2_475 ?
O6 Rb2 N7 127.01(6) . 2_475 ?
N9 Rb2 N7 109.28(5) 1_565 2_475 ?
O6 Rb2 N7 139.55(5) 2_575 2_475 ?
N7 Rb2 N7 91.44(5) . 2_475 ?
N13 Rb2 N7 73.53(5) . 2_475 ?
N14 Rb2 N7 58.81(5) 2_475 2_475 ?
N8 Rb2 N8 72.10(6) 2_475 1_565 ?
O6 Rb2 N8 110.32(6) . 1_565 ?
N9 Rb2 N8 23.03(5) 1_565 1_565 ?
O6 Rb2 N8 93.27(5) 2_575 1_565 ?
N7 Rb2 N8 157.53(5) . 1_565 ?
N13 Rb2 N8 89.66(5) . 1_565 ?
N14 Rb2 N8 125.50(5) 2_475 1_565 ?
N7 Rb2 N8 93.19(5) 2_475 1_565 ?
N8 Rb2 N6 118.11(6) 2_475 2_575 ?
O6 Rb2 N6 49.25(5) . 2_575 ?
N9 Rb2 N6 60.93(5) 1_565 2_575 ?
O6 Rb2 N6 77.56(5) 2_575 2_575 ?
N7 Rb2 N6 123.45(5) . 2_575 ?
N13 Rb2 N6 133.48(5) . 2_575 ?
N14 Rb2 N6 107.08(5) 2_475 2_575 ?
N7 Rb2 N6 139.47(5) 2_475 2_575 ?
N8 Rb2 N6 63.00(5) 1_565 2_575 ?
N8 Rb2 N6 134.65(6) 2_475 . ?
O6 Rb2 N6 78.23(5) . . ?
N9 Rb2 N6 118.56(5) 1_565 . ?
O6 Rb2 N6 48.79(5) 2_575 . ?
N7 Rb2 N6 21.68(5) . . ?
N13 Rb2 N6 71.19(5) . . ?
N14 Rb2 N6 92.83(5) 2_475 . ?
N7 Rb2 N6 111.69(5) 2_475 . ?
N8 Rb2 N6 141.56(5) 1_565 . ?
N6 Rb2 N6 106.50(4) 2_575 . ?
N8 Rb2 O4 66.67(6) 2_475 2_475 ?
O6 Rb2 O4 59.55(5) . 2_475 ?
N9 Rb2 O4 104.27(5) 1_565 2_475 ?
O6 Rb2 O4 143.26(5) 2_575 2_475 ?
N7 Rb2 O4 117.63(5) . 2_475 ?
N13 Rb2 O4 149.76(5) . 2_475 ?
N14 Rb2 O4 46.24(5) 2_475 2_475 ?
N7 Rb2 O4 77.12(5) 2_475 2_475 ?
N8 Rb2 O4 84.83(5) 1_565 2_475 ?
N6 Rb2 O4 68.91(4) 2_575 2_475 ?
N6 Rb2 O4 127.94(4) . 2_475 ?
N8 Rb2 H6 123.2(5) 2_475 . ?
O6 Rb2 H6 15.8(6) . . ?
N9 Rb2 H6 94.7(6) 1_565 . ?
O6 Rb2 H6 86.6(5) 2_575 . ?
N7 Rb2 H6 98.5(6) . . ?
N13 Rb2 H6 153.2(5) . . ?
N14 Rb2 H6 79.0(6) 2_475 . ?
N7 Rb2 H6 132.5(5) 2_475 . ?
N8 Rb2 H6 94.6(6) 1_565 . ?
N6 Rb2 H6 33.8(6) 2_575 . ?
N6 Rb2 H6 89.7(6) . . ?
O4 Rb2 H6 57.1(5) 2_475 . ?
O5 Rb1 O2 98.21(7) . 2_566 ?
O5 Rb1 O5 84.32(6) . 2_466 ?
O2 Rb1 O5 81.35(7) 2_566 2_466 ?
O5 Rb1 N11 109.20(6) . . ?
O2 Rb1 N11 142.03(6) 2_566 . ?
O5 Rb1 N11 126.06(6) 2_466 . ?
O5 Rb1 N5 151.15(6) . . ?
O2 Rb1 N5 99.95(6) 2_566 . ?
O5 Rb1 N5 76.51(6) 2_466 . ?
N11 Rb1 N5 67.53(5) . . ?
O5 Rb1 O3 89.42(6) . . ?
O2 Rb1 O3 156.63(6) 2_566 . ?
O5 Rb1 O3 77.46(6) 2_466 . ?
N11 Rb1 O3 51.80(5) . . ?
N5 Rb1 O3 65.65(5) . . ?
O5 Rb1 N15 123.38(6) . . ?
O2 Rb1 N15 76.18(6) 2_566 . ?
O5 Rb1 N15 146.22(5) 2_466 . ?
N11 Rb1 N15 66.96(5) . . ?
N5 Rb1 N15 82.86(5) . . ?
O3 Rb1 N15 117.68(5) . . ?
O5 Rb1 O1 66.06(6) . 2_566 ?
O2 Rb1 O1 38.20(6) 2_566 2_566 ?
O5 Rb1 O1 98.11(6) 2_466 2_566 ?
N11 Rb1 O1 135.52(5) . 2_566 ?
N5 Rb1 O1 137.41(5) . 2_566 ?
O3 Rb1 O1 155.46(5) . 2_566 ?
N15 Rb1 O1 79.36(5) . 2_566 ?
O5 Rb1 O2 137.31(6) . . ?
O2 Rb1 O2 54.57(7) 2_566 . ?
O5 Rb1 O2 61.50(6) 2_466 . ?
N11 Rb1 O2 111.48(5) . . ?
N5 Rb1 O2 47.15(5) . . ?
O3 Rb1 O2 105.71(5) . . ?
N15 Rb1 O2 84.86(5) . . ?
O1 Rb1 O2 92.70(5) 2_566 . ?
O5 Rb1 N1 81.31(6) . 2_566 ?
O2 Rb1 N1 18.61(6) 2_566 2_566 ?
O5 Rb1 N1 87.38(6) 2_466 2_566 ?
N11 Rb1 N1 145.00(5) . 2_566 ?
N5 Rb1 N1 118.55(6) . 2_566 ?
O3 Rb1 N1 162.97(5) . 2_566 ?
N15 Rb1 N1 79.29(5) . 2_566 ?
O1 Rb1 N1 19.85(5) 2_566 2_566 ?
O2 Rb1 N1 72.89(6) . 2_566 ?
O5 Rb1 O1 66.57(5) . 1_465 ?
O2 Rb1 O1 104.34(6) 2_566 1_465 ?
O5 Rb1 O1 150.78(5) 2_466 1_465 ?
N11 Rb1 O1 65.66(5) . 1_465 ?
N5 Rb1 O1 128.95(5) . 1_465 ?
O3 Rb1 O1 98.96(4) . 1_465 ?
N15 Rb1 O1 60.95(5) . 1_465 ?
O1 Rb1 O1 73.01(5) 2_566 1_465 ?
O2 Rb1 O1 144.56(5) . 1_465 ?
N1 Rb1 O1 90.47(6) 2_566 1_465 ?
O5 Rb1 Rb1 42.72(4) . 2_466 ?
O2 Rb1 Rb1 89.58(5) 2_566 2_466 ?
O5 Rb1 Rb1 41.59(4) 2_466 2_466 ?
N11 Rb1 Rb1 128.37(4) . 2_466 ?
N5 Rb1 Rb1 115.17(4) . 2_466 ?
O3 Rb1 Rb1 81.10(3) . 2_466 ?
N15 Rb1 Rb1 159.04(4) . 2_466 ?
O1 Rb1 Rb1 79.95(4) 2_566 2_466 ?
O2 Rb1 Rb1 99.45(4) . 2_466 ?
N1 Rb1 Rb1 82.42(4) 2_566 2_466 ?
O1 Rb1 Rb1 109.30(4) 1_465 2_466 ?
O5 Rb1 H8 13.1(7) . . ?
O2 Rb1 H8 110.5(7) 2_566 . ?
O5 Rb1 H8 90.7(7) 2_466 . ?
N11 Rb1 H8 96.2(7) . . ?
N5 Rb1 H8 144.8(7) . . ?
O3 Rb1 H8 79.7(7) . . ?
N15 Rb1 H8 120.6(7) . . ?
O1 Rb1 H8 76.2(7) 2_566 . ?
O2 Rb1 H8 148.7(7) . . ?
N1 Rb1 H8 93.0(7) 2_566 . ?
O1 Rb1 H8 60.3(7) 1_465 . ?
Rb1 Rb1 H8 50.1(7) 2_466 . ?
Rb2 O6 Rb2 92.66(6) . 2_575 ?
Rb2 O6 H5 121(2) . . ?
Rb2 O6 H5 146(2) 2_575 . ?
Rb2 O6 H6 80(2) . . ?
Rb2 O6 H6 88(2) 2_575 . ?
H5 O6 H6 102(3) . . ?
N10 O3 Rb1 124.11(14) . . ?
C3 N6 N7 104.01(19) . . ?
C3 N6 Rb2 127.48(15) . 2_575 ?
N7 N6 Rb2 121.03(14) . 2_575 ?
C3 N6 Rb2 159.02(16) . . ?
N7 N6 Rb2 58.58(12) . . ?
Rb2 N6 Rb2 73.50(4) 2_575 . ?
N4 N3 N2 114.35(18) . . ?
N4 N3 C2 123.50(18) . . ?
N2 N3 C2 122.15(19) . . ?
N10 O4 Rb2 123.86(16) . 2_475 ?
Rb1 O5 Rb1 95.68(6) . 2_466 ?
Rb1 O5 H7 126(2) . . ?
Rb1 O5 H7 112(2) 2_466 . ?
Rb1 O5 H8 112(3) . . ?
Rb1 O5 H8 114(3) 2_466 . ?
H7 O5 H8 98(3) . . ?
N1 O1 Rb1 83.03(16) . 2_566 ?
N1 O1 Rb1 149.64(18) . 1_645 ?
Rb1 O1 Rb1 106.99(5) 2_566 1_645 ?
N11 N12 N13 114.41(18) . . ?
N11 N12 C5 123.01(18) . . ?
N13 N12 C5 122.43(18) . . ?
C6 N15 N16 104.21(19) . . ?
C6 N15 Rb1 101.00(14) . . ?
N16 N15 Rb1 96.44(14) . . ?
C4 N11 N12 99.92(17) . . ?
C4 N11 Rb1 124.63(14) . . ?
N12 N11 Rb1 135.37(13) . . ?
N13 N14 C4 104.73(18) . . ?
N13 N14 Rb2 126.18(14) . 2_475 ?
C4 N14 Rb2 128.76(15) . 2_475 ?
C1 N2 N3 100.05(19) . . ?
N12 C5 C6 111.34(18) . . ?
N12 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N12 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 N016 N17 104.35(19) . . ?
N16 N17 N016 109.42(19) . . ?
O1 N1 O2 125.9(2) . . ?
O1 N1 C1 117.4(2) . . ?
O2 N1 C1 116.6(2) . . ?
O1 N1 Rb1 77.12(15) . 2_566 ?
O2 N1 Rb1 50.22(14) . 2_566 ?
C1 N1 Rb1 160.46(18) . 2_566 ?
N14 N13 N12 105.82(18) . . ?
N14 N13 Rb2 108.05(13) . . ?
N12 N13 Rb2 131.41(14) . . ?
N4 N5 C1 104.3(2) . . ?
N4 N5 Rb1 123.73(15) . . ?
C1 N5 Rb1 131.92(16) . . ?
N17 N16 N15 109.34(19) . . ?
N15 C6 N016 112.7(2) . . ?
N15 C6 C5 124.0(2) . . ?
N016 C6 C5 123.3(2) . . ?
N7 N8 N9 109.29(19) . . ?
N7 N8 Rb2 97.02(14) . 2_475 ?
N9 N8 Rb2 146.25(17) . 2_475 ?
N7 N8 Rb2 144.84(16) . 1_545 ?
N9 N8 Rb2 60.60(12) . 1_545 ?
Rb2 N8 Rb2 107.90(6) 2_475 1_545 ?
N3 N4 N5 105.90(18) . . ?
N3 C2 C3 110.63(18) . . ?
N3 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N8 N7 N6 109.28(19) . . ?
N8 N7 Rb2 148.37(16) . . ?
N6 N7 Rb2 99.73(14) . . ?
N8 N7 Rb2 59.86(13) . 2_475 ?
N6 N7 Rb2 158.12(16) . 2_475 ?
Rb2 N7 Rb2 88.56(5) . 2_475 ?
C3 N9 N8 104.19(19) . . ?
C3 N9 Rb2 137.15(15) . 1_545 ?
N8 N9 Rb2 96.37(13) . 1_545 ?
O4 N10 O3 125.6(2) . . ?
O4 N10 C4 117.1(2) . . ?
O3 N10 C4 117.3(2) . . ?
N1 O2 Rb1 111.16(17) . 2_566 ?
N1 O2 Rb1 122.43(17) . . ?
Rb1 O2 Rb1 125.43(7) 2_566 . ?
N2 C1 N5 115.4(2) . . ?
N2 C1 N1 123.1(2) . . ?
N5 C1 N1 121.4(2) . . ?
N9 C3 N6 113.2(2) . . ?
N9 C3 C2 123.7(2) . . ?
N6 C3 C2 123.1(2) . . ?
N11 C4 N14 115.1(2) . . ?
N11 C4 N10 121.6(2) . . ?
N14 C4 N10 123.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Rb2 O6 Rb2 174.52(6) 2_475 . . 2_575 ?
N9 Rb2 O6 Rb2 67.97(6) 1_565 . . 2_575 ?
O6 Rb2 O6 Rb2 0.0 2_575 . . 2_575 ?
N7 Rb2 O6 Rb2 -69.58(6) . . . 2_575 ?
N13 Rb2 O6 Rb2 -33.61(13) . . . 2_575 ?
N14 Rb2 O6 Rb2 -146.07(7) 2_475 . . 2_575 ?
N7 Rb2 O6 Rb2 -156.79(5) 2_475 . . 2_575 ?
N8 Rb2 O6 Rb2 92.51(6) 1_565 . . 2_575 ?
N6 Rb2 O6 Rb2 75.84(6) 2_575 . . 2_575 ?
N6 Rb2 O6 Rb2 -48.39(5) . . . 2_575 ?
O4 Rb2 O6 Rb2 163.29(7) 2_475 . . 2_575 ?
O5 Rb1 O3 N10 108.66(18) . . . . ?
O2 Rb1 O3 N10 -141.66(18) 2_566 . . . ?
O5 Rb1 O3 N10 -167.04(18) 2_466 . . . ?
N11 Rb1 O3 N10 -6.58(16) . . . . ?
N5 Rb1 O3 N10 -86.34(18) . . . . ?
N15 Rb1 O3 N10 -19.38(19) . . . . ?
O1 Rb1 O3 N10 110.96(19) 2_566 . . . ?
O2 Rb1 O3 N10 -111.82(17) . . . . ?
N1 Rb1 O3 N10 165.4(2) 2_566 . . . ?
O1 Rb1 O3 N10 42.50(18) 1_465 . . . ?
Rb1 Rb1 O3 N10 150.75(17) 2_466 . . . ?
N8 Rb2 N6 C3 -11.5(4) 2_475 . . . ?
O6 Rb2 N6 C3 -140.2(4) . . . . ?
N9 Rb2 N6 C3 113.6(4) 1_565 . . . ?
O6 Rb2 N6 C3 122.9(4) 2_575 . . . ?
N7 Rb2 N6 C3 -36.8(4) . . . . ?
N13 Rb2 N6 C3 47.9(4) . . . . ?
N14 Rb2 N6 C3 -72.3(4) 2_475 . . . ?
N7 Rb2 N6 C3 -14.8(4) 2_475 . . . ?
N8 Rb2 N6 C3 111.9(4) 1_565 . . . ?
N6 Rb2 N6 C3 179.0(4) 2_575 . . . ?
O4 Rb2 N6 C3 -105.2(4) 2_475 . . . ?
N8 Rb2 N6 N7 25.33(17) 2_475 . . . ?
O6 Rb2 N6 N7 -103.39(14) . . . . ?
N9 Rb2 N6 N7 150.38(14) 1_565 . . . ?
O6 Rb2 N6 N7 159.74(16) 2_575 . . . ?
N13 Rb2 N6 N7 84.73(14) . . . . ?
N14 Rb2 N6 N7 -35.44(14) 2_475 . . . ?
N7 Rb2 N6 N7 21.98(17) 2_475 . . . ?
N8 Rb2 N6 N7 148.68(13) 1_565 . . . ?
N6 Rb2 N6 N7 -144.18(15) 2_575 . . . ?
O4 Rb2 N6 N7 -68.35(15) 2_475 . . . ?
N8 Rb2 N6 Rb2 169.51(6) 2_475 . . 2_575 ?
O6 Rb2 N6 Rb2 40.79(5) . . . 2_575 ?
N9 Rb2 N6 Rb2 -65.44(6) 1_565 . . 2_575 ?
O6 Rb2 N6 Rb2 -56.08(6) 2_575 . . 2_575 ?
N7 Rb2 N6 Rb2 144.18(15) . . . 2_575 ?
N13 Rb2 N6 Rb2 -131.09(5) . . . 2_575 ?
N14 Rb2 N6 Rb2 108.74(4) 2_475 . . 2_575 ?
N7 Rb2 N6 Rb2 166.16(4) 2_475 . . 2_575 ?
N8 Rb2 N6 Rb2 -67.14(8) 1_565 . . 2_575 ?
N6 Rb2 N6 Rb2 0.0 2_575 . . 2_575 ?
O4 Rb2 N6 Rb2 75.83(5) 2_475 . . 2_575 ?
O2 Rb1 O5 Rb1 -80.38(7) 2_566 . . 2_466 ?
O5 Rb1 O5 Rb1 0.0 2_466 . . 2_466 ?
N11 Rb1 O5 Rb1 126.28(6) . . . 2_466 ?
N5 Rb1 O5 Rb1 48.21(15) . . . 2_466 ?
O3 Rb1 O5 Rb1 77.45(6) . . . 2_466 ?
N15 Rb1 O5 Rb1 -159.19(5) . . . 2_466 ?
O1 Rb1 O5 Rb1 -101.50(7) 2_566 . . 2_466 ?
O2 Rb1 O5 Rb1 -35.41(12) . . . 2_466 ?
N1 Rb1 O5 Rb1 -88.21(7) 2_566 . . 2_466 ?
O1 Rb1 O5 Rb1 177.48(8) 1_465 . . 2_466 ?
O5 Rb1 N15 C6 -117.57(15) . . . . ?
O2 Rb1 N15 C6 151.63(15) 2_566 . . . ?
O5 Rb1 N15 C6 101.91(16) 2_466 . . . ?
N11 Rb1 N15 C6 -19.07(13) . . . . ?
N5 Rb1 N15 C6 49.50(14) . . . . ?
O3 Rb1 N15 C6 -8.17(16) . . . . ?
O1 Rb1 N15 C6 -169.38(15) 2_566 . . . ?
O2 Rb1 N15 C6 96.90(14) . . . . ?
N1 Rb1 N15 C6 170.42(15) 2_566 . . . ?
O1 Rb1 N15 C6 -93.02(14) 1_465 . . . ?
Rb1 Rb1 N15 C6 -159.91(11) 2_466 . . . ?
O5 Rb1 N15 N16 136.55(13) . . . . ?
O2 Rb1 N15 N16 45.75(13) 2_566 . . . ?
O5 Rb1 N15 N16 -3.97(19) 2_466 . . . ?
N11 Rb1 N15 N16 -124.95(14) . . . . ?
N5 Rb1 N15 N16 -56.38(13) . . . . ?
O3 Rb1 N15 N16 -114.05(13) . . . . ?
O1 Rb1 N15 N16 84.74(13) 2_566 . . . ?
O2 Rb1 N15 N16 -8.98(13) . . . . ?
N1 Rb1 N15 N16 64.54(13) 2_566 . . . ?
O1 Rb1 N15 N16 161.10(15) 1_465 . . . ?
Rb1 Rb1 N15 N16 94.21(16) 2_466 . . . ?
N13 N12 N11 C4 0.2(2) . . . . ?
C5 N12 N11 C4 175.94(19) . . . . ?
N13 N12 N11 Rb1 -176.48(14) . . . . ?
C5 N12 N11 Rb1 -0.8(3) . . . . ?
O5 Rb1 N11 C4 -67.75(17) . . . . ?
O2 Rb1 N11 C4 158.46(16) 2_566 . . . ?
O5 Rb1 N11 C4 29.36(19) 2_466 . . . ?
N5 Rb1 N11 C4 81.52(17) . . . . ?
O3 Rb1 N11 C4 5.54(15) . . . . ?
N15 Rb1 N11 C4 173.23(18) . . . . ?
O1 Rb1 N11 C4 -142.76(15) 2_566 . . . ?
O2 Rb1 N11 C4 99.02(17) . . . . ?
N1 Rb1 N11 C4 -170.37(15) 2_566 . . . ?
O1 Rb1 N11 C4 -119.45(18) 1_465 . . . ?
Rb1 Rb1 N11 C4 -23.51(18) 2_466 . . . ?
O5 Rb1 N11 N12 108.33(19) . . . . ?
O2 Rb1 N11 N12 -25.5(2) 2_566 . . . ?
O5 Rb1 N11 N12 -154.56(18) 2_466 . . . ?
N5 Rb1 N11 N12 -102.4(2) . . . . ?
O3 Rb1 N11 N12 -178.4(2) . . . . ?
N15 Rb1 N11 N12 -10.69(18) . . . . ?
O1 Rb1 N11 N12 33.3(2) 2_566 . . . ?
O2 Rb1 N11 N12 -84.91(19) . . . . ?
N1 Rb1 N11 N12 5.7(2) 2_566 . . . ?
O1 Rb1 N11 N12 56.62(18) 1_465 . . . ?
Rb1 Rb1 N11 N12 152.56(17) 2_466 . . . ?
N4 N3 N2 C1 -0.4(2) . . . . ?
C2 N3 N2 C1 179.0(2) . . . . ?
N11 N12 C5 C6 44.1(3) . . . . ?
N13 N12 C5 C6 -140.6(2) . . . . ?
C6 N016 N17 N16 0.0(3) . . . . ?
Rb1 O1 N1 O2 -12.6(3) 2_566 . . . ?
Rb1 O1 N1 O2 99.4(4) 1_645 . . . ?
Rb1 O1 N1 C1 166.1(2) 2_566 . . . ?
Rb1 O1 N1 C1 -82.0(4) 1_645 . . . ?
Rb1 O1 N1 Rb1 112.0(3) 1_645 . . 2_566 ?
C4 N14 N13 N12 0.7(2) . . . . ?
Rb2 N14 N13 N12 -173.19(12) 2_475 . . . ?
C4 N14 N13 Rb2 145.30(14) . . . . ?
Rb2 N14 N13 Rb2 -28.57(18) 2_475 . . . ?
N11 N12 N13 N14 -0.6(2) . . . . ?
C5 N12 N13 N14 -176.33(19) . . . . ?
N11 N12 N13 Rb2 -133.39(16) . . . . ?
C5 N12 N13 Rb2 50.9(3) . . . . ?
N8 Rb2 N13 N14 85.83(14) 2_475 . . . ?
O6 Rb2 N13 N14 -71.41(18) . . . . ?
N9 Rb2 N13 N14 178.46(14) 1_565 . . . ?
O6 Rb2 N13 N14 -108.44(14) 2_575 . . . ?
N7 Rb2 N13 N14 -33.15(13) . . . . ?
N14 Rb2 N13 N14 26.30(17) 2_475 . . . ?
N7 Rb2 N13 N14 64.42(13) 2_475 . . . ?
N8 Rb2 N13 N14 157.85(14) 1_565 . . . ?
N6 Rb2 N13 N14 -151.30(12) 2_575 . . . ?
N6 Rb2 N13 N14 -56.10(13) . . . . ?
O4 Rb2 N13 N14 78.75(17) 2_475 . . . ?
N8 Rb2 N13 N12 -142.12(18) 2_475 . . . ?
O6 Rb2 N13 N12 60.6(2) . . . . ?
N9 Rb2 N13 N12 -49.49(18) 1_565 . . . ?
O6 Rb2 N13 N12 23.61(17) 2_575 . . . ?
N7 Rb2 N13 N12 98.90(18) . . . . ?
N14 Rb2 N13 N12 158.35(17) 2_475 . . . ?
N7 Rb2 N13 N12 -163.54(19) 2_475 . . . ?
N8 Rb2 N13 N12 -70.11(18) 1_565 . . . ?
N6 Rb2 N13 N12 -19.3(2) 2_575 . . . ?
N6 Rb2 N13 N12 75.94(18) . . . . ?
O4 Rb2 N13 N12 -149.20(15) 2_475 . . . ?
O5 Rb1 N5 N4 67.9(2) . . . . ?
O2 Rb1 N5 N4 -163.85(18) 2_566 . . . ?
O5 Rb1 N5 N4 117.64(19) 2_466 . . . ?
N11 Rb1 N5 N4 -21.33(17) . . . . ?
O3 Rb1 N5 N4 35.49(17) . . . . ?
N15 Rb1 N5 N4 -89.30(19) . . . . ?
O1 Rb1 N5 N4 -155.03(16) 2_566 . . . ?
O2 Rb1 N5 N4 -178.9(2) . . . . ?
N1 Rb1 N5 N4 -162.97(17) 2_566 . . . ?
O1 Rb1 N5 N4 -46.1(2) 1_465 . . . ?
Rb1 Rb1 N5 N4 101.89(18) 2_466 . . . ?
O5 Rb1 N5 C1 -108.1(2) . . . . ?
O2 Rb1 N5 C1 20.2(2) 2_566 . . . ?
O5 Rb1 N5 C1 -58.3(2) 2_466 . . . ?
N11 Rb1 N5 C1 162.7(2) . . . . ?
O3 Rb1 N5 C1 -140.5(2) . . . . ?
N15 Rb1 N5 C1 94.7(2) . . . . ?
O1 Rb1 N5 C1 29.0(3) 2_566 . . . ?
O2 Rb1 N5 C1 5.1(2) . . . . ?
N1 Rb1 N5 C1 21.1(2) 2_566 . . . ?
O1 Rb1 N5 C1 137.9(2) 1_465 . . . ?
Rb1 Rb1 N5 C1 -74.1(2) 2_466 . . . ?
N016 N17 N16 N15 0.1(3) . . . . ?
C6 N15 N16 N17 -0.2(3) . . . . ?
Rb1 N15 N16 N17 102.85(18) . . . . ?
N16 N15 C6 N016 0.3(3) . . . . ?
Rb1 N15 C6 N016 -99.33(18) . . . . ?
N16 N15 C6 C5 -179.9(2) . . . . ?
Rb1 N15 C6 C5 80.5(2) . . . . ?
N17 N016 C6 N15 -0.2(3) . . . . ?
N17 N016 C6 C5 180.0(2) . . . . ?
N12 C5 C6 N15 -107.0(2) . . . . ?
N12 C5 C6 N016 72.8(3) . . . . ?
N2 N3 N4 N5 0.5(3) . . . . ?
C2 N3 N4 N5 -178.9(2) . . . . ?
C1 N5 N4 N3 -0.4(3) . . . . ?
Rb1 N5 N4 N3 -177.30(14) . . . . ?
N4 N3 C2 C3 4.2(3) . . . . ?
N2 N3 C2 C3 -175.21(19) . . . . ?
N9 N8 N7 N6 0.5(3) . . . . ?
Rb2 N8 N7 N6 159.02(15) 2_475 . . . ?
Rb2 N8 N7 N6 -65.5(3) 1_545 . . . ?
N9 N8 N7 Rb2 -155.0(2) . . . . ?
Rb2 N8 N7 Rb2 3.6(3) 2_475 . . . ?
Rb2 N8 N7 Rb2 139.0(2) 1_545 . . . ?
N9 N8 N7 Rb2 -158.5(2) . . . 2_475 ?
Rb2 N8 N7 Rb2 135.4(3) 1_545 . . 2_475 ?
C3 N6 N7 N8 0.0(3) . . . . ?
Rb2 N6 N7 N8 151.86(15) 2_575 . . . ?
Rb2 N6 N7 N8 -167.2(2) . . . . ?
C3 N6 N7 Rb2 167.22(15) . . . . ?
Rb2 N6 N7 Rb2 -40.91(14) 2_575 . . . ?
C3 N6 N7 Rb2 56.2(4) . . . 2_475 ?
Rb2 N6 N7 Rb2 -151.9(3) 2_575 . . 2_475 ?
Rb2 N6 N7 Rb2 -111.0(4) . . . 2_475 ?
N8 Rb2 N7 N8 -3.9(4) 2_475 . . . ?
O6 Rb2 N7 N8 -130.2(3) . . . . ?
N9 Rb2 N7 N8 117.4(3) 1_565 . . . ?
O6 Rb2 N7 N8 140.4(3) 2_575 . . . ?
N13 Rb2 N7 N8 68.9(3) . . . . ?
N14 Rb2 N7 N8 -60.2(3) 2_475 . . . ?
N7 Rb2 N7 N8 -3.1(3) 2_475 . . . ?
N8 Rb2 N7 N8 98.8(3) 1_565 . . . ?
N6 Rb2 N7 N8 -161.2(3) 2_575 . . . ?
N6 Rb2 N7 N8 156.6(4) . . . . ?
O4 Rb2 N7 N8 -79.3(3) 2_475 . . . ?
N8 Rb2 N7 N6 -160.45(13) 2_475 . . . ?
O6 Rb2 N7 N6 73.28(14) . . . . ?
N9 Rb2 N7 N6 -39.17(18) 1_565 . . . ?
O6 Rb2 N7 N6 -16.15(13) 2_575 . . . ?
N13 Rb2 N7 N6 -87.67(14) . . . . ?
N14 Rb2 N7 N6 143.21(15) 2_475 . . . ?
N7 Rb2 N7 N6 -159.64(16) 2_475 . . . ?
N8 Rb2 N7 N6 -57.7(2) 1_565 . . . ?
N6 Rb2 N7 N6 42.26(17) 2_575 . . . ?
O4 Rb2 N7 N6 124.17(13) 2_475 . . . ?
N8 Rb2 N7 Rb2 -0.81(7) 2_475 . . 2_475 ?
O6 Rb2 N7 Rb2 -127.08(6) . . . 2_475 ?
N9 Rb2 N7 Rb2 120.47(7) 1_565 . . 2_475 ?
O6 Rb2 N7 Rb2 143.49(6) 2_575 . . 2_475 ?
N13 Rb2 N7 Rb2 71.97(5) . . . 2_475 ?
N14 Rb2 N7 Rb2 -57.15(5) 2_475 . . 2_475 ?
N7 Rb2 N7 Rb2 0.0 2_475 . . 2_475 ?
N8 Rb2 N7 Rb2 101.91(14) 1_565 . . 2_475 ?
N6 Rb2 N7 Rb2 -158.10(4) 2_575 . . 2_475 ?
N6 Rb2 N7 Rb2 159.64(16) . . . 2_475 ?
O4 Rb2 N7 Rb2 -76.19(6) 2_475 . . 2_475 ?
N7 N8 N9 C3 -0.7(3) . . . . ?
Rb2 N8 N9 C3 -139.9(2) 2_475 . . . ?
Rb2 N8 N9 C3 142.10(19) 1_545 . . . ?
N7 N8 N9 Rb2 -142.85(17) . . . 1_545 ?
Rb2 N8 N9 Rb2 78.0(3) 2_475 . . 1_545 ?
Rb2 O4 N10 O3 -170.14(17) 2_475 . . . ?
Rb2 O4 N10 C4 10.3(3) 2_475 . . . ?
Rb1 O3 N10 O4 -172.52(18) . . . . ?
Rb1 O3 N10 C4 7.0(3) . . . . ?
O1 N1 O2 Rb1 16.0(4) . . . 2_566 ?
C1 N1 O2 Rb1 -162.62(16) . . . 2_566 ?
O1 N1 O2 Rb1 -174.7(2) . . . . ?
C1 N1 O2 Rb1 6.7(3) . . . . ?
Rb1 N1 O2 Rb1 169.3(3) 2_566 . . . ?
O5 Rb1 O2 N1 133.1(2) . . . . ?
O2 Rb1 O2 N1 -167.7(3) 2_566 . . . ?
O5 Rb1 O2 N1 92.1(2) 2_466 . . . ?
N11 Rb1 O2 N1 -28.3(2) . . . . ?
N5 Rb1 O2 N1 -6.03(19) . . . . ?
O3 Rb1 O2 N1 26.3(2) . . . . ?
N15 Rb1 O2 N1 -91.1(2) . . . . ?
O1 Rb1 O2 N1 -170.1(2) 2_566 . . . ?
N1 Rb1 O2 N1 -171.4(2) 2_566 . . . ?
O1 Rb1 O2 N1 -106.1(2) 1_465 . . . ?
Rb1 Rb1 O2 N1 109.6(2) 2_466 . . . ?
O5 Rb1 O2 Rb1 -59.15(14) . . . 2_566 ?
O2 Rb1 O2 Rb1 0.0 2_566 . . 2_566 ?
O5 Rb1 O2 Rb1 -100.15(10) 2_466 . . 2_566 ?
N11 Rb1 O2 Rb1 139.44(8) . . . 2_566 ?
N5 Rb1 O2 Rb1 161.70(14) . . . 2_566 ?
O3 Rb1 O2 Rb1 -165.98(8) . . . 2_566 ?
N15 Rb1 O2 Rb1 76.68(9) . . . 2_566 ?
O1 Rb1 O2 Rb1 -2.38(10) 2_566 . . 2_566 ?
N1 Rb1 O2 Rb1 -3.68(9) 2_566 . . 2_566 ?
O1 Rb1 O2 Rb1 61.61(13) 1_465 . . 2_566 ?
Rb1 Rb1 O2 Rb1 -82.64(9) 2_466 . . 2_566 ?
N3 N2 C1 N5 0.2(3) . . . . ?
N3 N2 C1 N1 -178.3(2) . . . . ?
N4 N5 C1 N2 0.1(3) . . . . ?
Rb1 N5 C1 N2 176.69(15) . . . . ?
N4 N5 C1 N1 178.6(2) . . . . ?
Rb1 N5 C1 N1 -4.8(4) . . . . ?
O1 N1 C1 N2 -2.5(4) . . . . ?
O2 N1 C1 N2 176.2(2) . . . . ?
Rb1 N1 C1 N2 132.9(4) 2_566 . . . ?
O1 N1 C1 N5 179.1(2) . . . . ?
O2 N1 C1 N5 -2.1(4) . . . . ?
Rb1 N1 C1 N5 -45.4(6) 2_566 . . . ?
N8 N9 C3 N6 0.8(3) . . . . ?
Rb2 N9 C3 N6 116.9(2) 1_545 . . . ?
N8 N9 C3 C2 -178.2(2) . . . . ?
Rb2 N9 C3 C2 -62.0(3) 1_545 . . . ?
N7 N6 C3 N9 -0.5(3) . . . . ?
Rb2 N6 C3 N9 -149.89(16) 2_575 . . . ?
Rb2 N6 C3 N9 31.3(5) . . . . ?
N7 N6 C3 C2 178.5(2) . . . . ?
Rb2 N6 C3 C2 29.1(3) 2_575 . . . ?
Rb2 N6 C3 C2 -149.7(3) . . . . ?
N3 C2 C3 N9 -94.9(3) . . . . ?
N3 C2 C3 N6 86.2(3) . . . . ?
N12 N11 C4 N14 0.2(2) . . . . ?
Rb1 N11 C4 N14 177.43(14) . . . . ?
N12 N11 C4 N10 177.4(2) . . . . ?
Rb1 N11 C4 N10 -5.4(3) . . . . ?
N13 N14 C4 N11 -0.6(3) . . . . ?
Rb2 N14 C4 N11 173.06(13) 2_475 . . . ?
N13 N14 C4 N10 -177.7(2) . . . . ?
Rb2 N14 C4 N10 -4.0(3) 2_475 . . . ?
O4 N10 C4 N11 178.3(2) . . . . ?
O3 N10 C4 N11 -1.3(3) . . . . ?
O4 N10 C4 N14 -4.8(3) . . . . ?
O3 N10 C4 N14 175.6(2) . . . . ?