#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/30/4303035.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_4303035
loop_
_publ_author_name
'Edward Gore-Randall'
'Mark Irwin'
'Mark S. Denning'
'Jose M. Goicoechea'
_publ_contact_author
;
 Dr. J. M. Goicoechea           
 Chemistry Research Laboratory
 University of Oxford
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       jose.goicoechea@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272690'
_publ_contact_author_phone       '+44 1865 275961'
_publ_section_title
;
Synthesis and Characterization of Alkali-Metal Salts of 2,2'- and
2,4'-Bipyridyl Radicals and Dianions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8304
_journal_page_last               8316
_journal_paper_doi               10.1021/ic9009459
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'K, C10 H8 N2, C2 H8 N2'
_chemical_formula_sum            'C12 H16 K N4'
_chemical_formula_weight         255.39
_chemical_name_systematic
; 
[K4(N2C10H8)4(N2C2H8)4]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.910(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.7111(1)
_cell_length_b                   18.6597(2)
_cell_length_c                   21.5292(3)
_cell_measurement_reflns_used    42099
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     5173.38(11)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22852
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.8841
_exptl_absorpt_correction_T_min  0.8581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+1.6659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                7922
_reflns_number_total             11654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9009459_si_001_2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:
data name '_contact_author_fax' replaced with
'_publ_contact_author_fax' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        5173.38(10)
_cod_database_code               4303035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
K1 K 0.37915(3) 0.23408(2) -0.26040(2) 0.03647(11) Uani 1 1 d . . .
K2 K 0.61730(3) -0.06444(2) -0.25805(2) 0.03075(10) Uani 1 1 d . . .
K3 K -0.11978(3) -0.04077(2) -0.24965(2) 0.02877(10) Uani 1 1 d . . .
K4 K 0.11098(3) -0.34066(2) -0.24864(2) 0.03399(11) Uani 1 1 d . . .
N11 N 0.53364(11) -0.18049(8) -0.17735(8) 0.0311(3) Uani 1 1 d . . .
N12 N 0.44777(11) -0.18263(8) -0.32140(8) 0.0310(3) Uani 1 1 d . . .
C11 C 0.57701(15) -0.17756(10) -0.10663(10) 0.0368(4) Uani 1 1 d . . .
H11 H 0.6455 -0.1958 -0.0799 0.044 Uiso 1 1 calc R . .
C12 C 0.53071(16) -0.15021(10) -0.06903(10) 0.0385(5) Uani 1 1 d . . .
H12 H 0.5664 -0.1486 -0.0187 0.046 Uiso 1 1 calc R . .
C13 C 0.42824(15) -0.12490(10) -0.10891(10) 0.0363(4) Uani 1 1 d . . .
H13 H 0.3924 -0.1065 -0.0856 0.044 Uiso 1 1 calc R . .
C14 C 0.38084(14) -0.12695(9) -0.18115(10) 0.0317(4) Uani 1 1 d . . .
H14 H 0.3115 -0.1101 -0.2081 0.038 Uiso 1 1 calc R . .
C15 C 0.43384(13) -0.15403(9) -0.21694(9) 0.0265(4) Uani 1 1 d . . .
C16 C 0.38862(13) -0.15521(9) -0.29253(10) 0.0267(4) Uani 1 1 d . . .
C17 C 0.28620(14) -0.13013(9) -0.33892(10) 0.0329(4) Uani 1 1 d . . .
H17 H 0.2455 -0.1108 -0.3196 0.040 Uiso 1 1 calc R . .
C18 C 0.24575(15) -0.13355(10) -0.41092(10) 0.0386(5) Uani 1 1 d . . .
H18 H 0.1770 -0.1174 -0.4414 0.046 Uiso 1 1 calc R . .
C19 C 0.30630(16) -0.16106(10) -0.43941(11) 0.0400(5) Uani 1 1 d . . .
H19 H 0.2804 -0.1637 -0.4892 0.048 Uiso 1 1 calc R . .
C110 C 0.40495(15) -0.18412(10) -0.39222(10) 0.0360(4) Uani 1 1 d . . .
H110 H 0.4461 -0.2026 -0.4116 0.043 Uiso 1 1 calc R . .
N21 N 0.71413(11) -0.16261(7) -0.31658(8) 0.0279(3) Uani 1 1 d . . .
N22 N 0.79419(11) -0.15170(8) -0.17493(8) 0.0299(3) Uani 1 1 d . . .
C21 C 0.67284(14) -0.16866(9) -0.38705(10) 0.0317(4) Uani 1 1 d . . .
H21 H 0.6211 -0.1348 -0.4155 0.038 Uiso 1 1 calc R . .
C22 C 0.69927(14) -0.22015(10) -0.42186(10) 0.0331(4) Uani 1 1 d . . .
H22 H 0.6674 -0.2213 -0.4722 0.040 Uiso 1 1 calc R . .
C23 C 0.77507(14) -0.27064(9) -0.37989(10) 0.0297(4) Uani 1 1 d . . .
H23 H 0.7949 -0.3073 -0.4016 0.036 Uiso 1 1 calc R . .
C24 C 0.81996(13) -0.26661(9) -0.30778(9) 0.0259(4) Uani 1 1 d . . .
H24 H 0.8715 -0.3005 -0.2792 0.031 Uiso 1 1 calc R . .
C25 C 0.79015(12) -0.21197(8) -0.27482(9) 0.0232(4) Uani 1 1 d . . .
C26 C 0.83244(12) -0.20616(8) -0.19979(9) 0.0241(4) Uani 1 1 d . . .
C27 C 0.90804(13) -0.25457(9) -0.15033(9) 0.0277(4) Uani 1 1 d . . .
H27 H 0.9332 -0.2927 -0.1671 0.033 Uiso 1 1 calc R . .
C28 C 0.94448(14) -0.24650(10) -0.07900(10) 0.0336(4) Uani 1 1 d . . .
H28 H 0.9952 -0.2786 -0.0463 0.040 Uiso 1 1 calc R . .
C29 C 0.90624(16) -0.19039(10) -0.05461(10) 0.0376(5) Uani 1 1 d . . .
H29 H 0.9306 -0.1831 -0.0054 0.045 Uiso 1 1 calc R . .
C210 C 0.83220(15) -0.14637(10) -0.10481(10) 0.0341(4) Uani 1 1 d . . .
H210 H 0.8058 -0.1089 -0.0882 0.041 Uiso 1 1 calc R . .
N31 N -0.20999(11) 0.05224(8) -0.18763(8) 0.0294(3) Uani 1 1 d . . .
N32 N -0.29805(11) 0.04728(8) -0.33045(8) 0.0307(3) Uani 1 1 d . . .
C31 C -0.16390(15) 0.05567(11) -0.11692(10) 0.0378(5) Uani 1 1 d . . .
H31 H -0.1125 0.0207 -0.0907 0.045 Uiso 1 1 calc R . .
C32 C -0.18578(18) 0.10676(12) -0.07894(11) 0.0477(6) Uani 1 1 d . . .
H32 H -0.1508 0.1066 -0.0285 0.057 Uiso 1 1 calc R . .
C33 C -0.26154(17) 0.15868(11) -0.11780(13) 0.0465(6) Uani 1 1 d . . .
H33 H -0.2783 0.1947 -0.0938 0.056 Uiso 1 1 calc R . .
C34 C -0.31028(15) 0.15689(10) -0.18952(12) 0.0372(5) Uani 1 1 d . . .
H34 H -0.3619 0.1916 -0.2158 0.045 Uiso 1 1 calc R . .
C35 C -0.28506(13) 0.10353(9) -0.22608(10) 0.0277(4) Uani 1 1 d . . .
C36 C -0.33137(13) 0.10109(9) -0.30160(10) 0.0275(4) Uani 1 1 d . . .
C37 C -0.40619(14) 0.15234(10) -0.34808(11) 0.0364(5) Uani 1 1 d . . .
H37 H -0.4283 0.1901 -0.3289 0.044 Uiso 1 1 calc R . .
C38 C -0.44579(15) 0.14702(11) -0.42002(11) 0.0423(5) Uani 1 1 d . . .
H38 H -0.4951 0.1811 -0.4506 0.051 Uiso 1 1 calc R . .
C39 C -0.41389(15) 0.09160(12) -0.44850(11) 0.0425(5) Uani 1 1 d . . .
H39 H -0.4416 0.0861 -0.4983 0.051 Uiso 1 1 calc R . .
C310 C -0.34031(14) 0.04525(11) -0.40101(10) 0.0365(4) Uani 1 1 d . . .
H310 H -0.3173 0.0082 -0.4203 0.044 Uiso 1 1 calc R . .
N41 N -0.05956(11) -0.42657(7) -0.33131(8) 0.0274(3) Uani 1 1 d . . .
N42 N 0.01572(11) -0.42278(8) -0.18835(8) 0.0301(3) Uani 1 1 d . . .
C41 C -0.09730(14) -0.42733(9) -0.40162(10) 0.0312(4) Uani 1 1 d . . .
H41 H -0.0530 -0.4103 -0.4191 0.037 Uiso 1 1 calc R . .
C42 C -0.19473(15) -0.45056(10) -0.45108(10) 0.0340(4) Uani 1 1 d . . .
H42 H -0.2171 -0.4491 -0.5005 0.041 Uiso 1 1 calc R . .
C43 C -0.25956(14) -0.47664(10) -0.42479(10) 0.0323(4) Uani 1 1 d . . .
H43 H -0.3274 -0.4934 -0.4566 0.039 Uiso 1 1 calc R . .
C44 C -0.22423(13) -0.47762(9) -0.35349(9) 0.0274(4) Uani 1 1 d . . .
H44 H -0.2675 -0.4958 -0.3357 0.033 Uiso 1 1 calc R . .
C45 C -0.12311(13) -0.45171(8) -0.30514(9) 0.0241(4) Uani 1 1 d . . .
C46 C -0.08292(13) -0.45045(8) -0.22985(9) 0.0252(4) Uani 1 1 d . . .
C47 C -0.14000(14) -0.47607(9) -0.19660(9) 0.0292(4) Uani 1 1 d . . .
H47 H -0.2086 -0.4936 -0.2250 0.035 Uiso 1 1 calc R . .
C48 C -0.09749(15) -0.47583(10) -0.12438(10) 0.0345(4) Uani 1 1 d . . .
H48 H -0.1357 -0.4939 -0.1026 0.041 Uiso 1 1 calc R . .
C49 C 0.00295(16) -0.44867(10) -0.08275(10) 0.0389(5) Uani 1 1 d . . .
H49 H 0.0348 -0.4479 -0.0324 0.047 Uiso 1 1 calc R . .
C410 C 0.05382(15) -0.42294(10) -0.11801(10) 0.0364(4) Uani 1 1 d . . .
H410 H 0.1215 -0.4038 -0.0899 0.044 Uiso 1 1 calc R . .
N1E N 0.43846(12) 0.00003(8) -0.37870(9) 0.0385(4) Uani 1 1 d . . .
H1E H 0.4602 0.0210 -0.4079 0.046 Uiso 1 1 d R . .
H2E H 0.3921 -0.0356 -0.4041 0.046 Uiso 1 1 d R . .
C1E C 0.38509(14) 0.05383(10) -0.35884(10) 0.0334(4) Uani 1 1 d . . .
H3E H 0.4377 0.0874 -0.3248 0.040 Uiso 1 1 calc R . .
H4E H 0.3524 0.0294 -0.3338 0.040 Uiso 1 1 calc R . .
C2E C 0.30316(15) 0.09672(10) -0.41879(11) 0.0382(5) Uani 1 1 d . . .
H5E H 0.3337 0.1202 -0.4457 0.046 Uiso 1 1 calc R . .
H6E H 0.2469 0.0645 -0.4516 0.046 Uiso 1 1 calc R . .
N2E N 0.26024(13) 0.15140(9) -0.39090(11) 0.0527(5) Uani 1 1 d . . .
H7E H 0.2083 0.1290 -0.3861 0.063 Uiso 1 1 d R . .
H8E H 0.2281 0.1846 -0.4266 0.063 Uiso 1 1 d R . .
N1F N 0.58789(12) 0.00189(8) -0.14457(9) 0.0380(4) Uani 1 1 d . . .
H1F H 0.5770 -0.0342 -0.1198 0.046 Uiso 1 1 d R . .
H2F H 0.6488 0.0245 -0.1137 0.046 Uiso 1 1 d R . .
C1F C 0.50344(14) 0.05349(10) -0.16648(10) 0.0328(4) Uani 1 1 d . . .
H3F H 0.4369 0.0274 -0.1929 0.039 Uiso 1 1 calc R . .
H4F H 0.5083 0.0878 -0.1998 0.039 Uiso 1 1 calc R . .
C2F C 0.50006(16) 0.09576(11) -0.10767(11) 0.0386(5) Uani 1 1 d . . .
H5F H 0.4894 0.0627 -0.0758 0.046 Uiso 1 1 calc R . .
H6F H 0.5670 0.1209 -0.0794 0.046 Uiso 1 1 calc R . .
N2F N 0.41503(14) 0.14824(9) -0.13798(10) 0.0486(5) Uani 1 1 d . . .
H7F H 0.4250 0.1796 -0.1022 0.058 Uiso 1 1 d R . .
H8F H 0.3545 0.1238 -0.1499 0.058 Uiso 1 1 d R . .
N1G N 0.05409(11) -0.10597(8) -0.13028(8) 0.0343(4) Uani 1 1 d . . .
H1G H 0.1002 -0.0708 -0.1033 0.041 Uiso 1 1 d R . .
H2G H 0.0311 -0.1285 -0.1024 0.041 Uiso 1 1 d R . .
C1G C 0.10764(14) -0.15785(10) -0.15169(9) 0.0316(4) Uani 1 1 d . . .
H3G H 0.1389 -0.1319 -0.1768 0.038 Uiso 1 1 calc R . .
H4G H 0.0553 -0.1913 -0.1861 0.038 Uiso 1 1 calc R . .
C2G C 0.19174(14) -0.20144(10) -0.09305(10) 0.0344(4) Uani 1 1 d . . .
H5G H 0.2471 -0.1693 -0.0593 0.041 Uiso 1 1 calc R . .
H6G H 0.1625 -0.2278 -0.0669 0.041 Uiso 1 1 calc R . .
N2G N 0.23550(13) -0.25247(9) -0.12381(9) 0.0422(4) Uani 1 1 d . . .
H7G H 0.2762 -0.2836 -0.0879 0.051 Uiso 1 1 d R . .
H8G H 0.2799 -0.2265 -0.1339 0.051 Uiso 1 1 d R . .
N1H N -0.09397(14) -0.09967(9) -0.36532(9) 0.0452(4) Uani 1 1 d . . .
H1H H -0.1547 -0.1218 -0.3972 0.054 Uiso 1 1 d R . .
H2H H -0.0814 -0.0629 -0.3886 0.054 Uiso 1 1 d R . .
C1H C -0.00931(15) -0.15106(11) -0.34084(10) 0.0376(5) Uani 1 1 d . . .
H3H H -0.0159 -0.1847 -0.3077 0.045 Uiso 1 1 calc R . .
H4H H 0.0569 -0.1248 -0.3137 0.045 Uiso 1 1 calc R . .
C2H C -0.00297(15) -0.19437(11) -0.39794(10) 0.0383(5) Uani 1 1 d . . .
H5H H -0.0700 -0.2188 -0.4275 0.046 Uiso 1 1 calc R . .
H6H H 0.0106 -0.1620 -0.4290 0.046 Uiso 1 1 calc R . .
N2H N 0.08030(13) -0.24773(9) -0.36603(10) 0.0460(4) Uani 1 1 d . . .
H7H H 0.1416 -0.2233 -0.3514 0.055 Uiso 1 1 d R . .
H8H H 0.0729 -0.2774 -0.4023 0.055 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N11 K1 N12 59.01(4) 2_654 2_654 ?
N11 K1 N2F 146.50(5) 2_654 . ?
N12 K1 N2F 91.41(5) 2_654 . ?
N11 K1 N2E 92.33(5) 2_654 . ?
N12 K1 N2E 147.65(5) 2_654 . ?
N2F K1 N2E 110.00(6) . . ?
N11 K1 C26 107.83(5) 2_654 2_654 ?
N12 K1 C26 118.62(4) 2_654 2_654 ?
N2F K1 C26 99.88(5) . 2_654 ?
N2E K1 C26 82.32(5) . 2_654 ?
N11 K1 N22 81.91(4) 2_654 2_654 ?
N12 K1 N22 101.79(4) 2_654 2_654 ?
N2F K1 N22 122.50(4) . 2_654 ?
N2E K1 N22 87.19(4) . 2_654 ?
C26 K1 N22 26.25(4) 2_654 2_654 ?
N11 K1 C25 123.16(4) 2_654 2_654 ?
N12 K1 C25 105.23(4) 2_654 2_654 ?
N2F K1 C25 76.85(5) . 2_654 ?
N2E K1 C25 103.16(5) . 2_654 ?
C26 K1 C25 26.94(4) 2_654 2_654 ?
N22 K1 C25 45.65(4) 2_654 2_654 ?
N11 K1 N21 108.35(4) 2_654 2_654 ?
N12 K1 N21 80.08(4) 2_654 2_654 ?
N2F K1 N21 78.50(4) . 2_654 ?
N2E K1 N21 126.76(4) . 2_654 ?
C26 K1 N21 44.97(4) 2_654 2_654 ?
N22 K1 N21 50.23(4) 2_654 2_654 ?
C25 K1 N21 25.18(4) 2_654 2_654 ?
N11 K1 K2 59.42(3) 2_654 2_654 ?
N12 K1 K2 54.04(3) 2_654 2_654 ?
N2F K1 K2 117.77(4) . 2_654 ?
N2E K1 K2 126.61(4) . 2_654 ?
C26 K1 K2 67.77(3) 2_654 2_654 ?
N22 K1 K2 47.75(3) 2_654 2_654 ?
C25 K1 K2 67.86(3) 2_654 2_654 ?
N21 K1 K2 48.96(3) 2_654 2_654 ?
N22 K2 N1E 162.07(5) . . ?
N22 K2 N21 55.30(4) . . ?
N1E K2 N21 106.83(4) . . ?
N22 K2 N1F 100.06(4) . . ?
N1E K2 N1F 97.71(5) . . ?
N21 K2 N1F 155.24(4) . . ?
N22 K2 N12 99.53(4) . . ?
N1E K2 N12 73.43(4) . . ?
N21 K2 N12 79.79(4) . . ?
N1F K2 N12 104.67(4) . . ?
N22 K2 N31 79.17(4) . 1_655 ?
N1E K2 N31 108.44(4) . 1_655 ?
N21 K2 N31 101.10(4) . 1_655 ?
N1F K2 N31 73.53(4) . 1_655 ?
N12 K2 N31 177.47(4) . 1_655 ?
N22 K2 N32 103.08(4) . 1_655 ?
N1E K2 N32 72.11(4) . 1_655 ?
N21 K2 N32 79.29(4) . 1_655 ?
N1F K2 N32 112.21(4) . 1_655 ?
N12 K2 N32 131.95(4) . 1_655 ?
N31 K2 N32 50.57(4) 1_655 1_655 ?
N22 K2 N11 76.03(4) . . ?
N1E K2 N11 109.15(4) . . ?
N21 K2 N11 101.18(4) . . ?
N1F K2 N11 66.76(4) . . ?
N12 K2 N11 49.66(4) . . ?
N31 K2 N11 127.82(4) 1_655 . ?
N32 K2 N11 178.38(4) 1_655 . ?
N22 K2 C35 103.47(4) . 1_655 ?
N1E K2 C35 84.86(4) . 1_655 ?
N21 K2 C35 114.68(4) . 1_655 ?
N1F K2 C35 70.13(4) . 1_655 ?
N12 K2 C35 156.96(4) . 1_655 ?
N31 K2 C35 24.32(4) 1_655 1_655 ?
N32 K2 C35 42.78(4) 1_655 1_655 ?
N11 K2 C35 135.96(4) . 1_655 ?
N22 K2 C36 115.65(4) . 1_655 ?
N1E K2 C36 66.84(4) . 1_655 ?
N21 K2 C36 103.16(4) . 1_655 ?
N1F K2 C36 89.33(4) . 1_655 ?
N12 K2 C36 139.30(4) . 1_655 ?
N31 K2 C36 42.92(4) 1_655 1_655 ?
N32 K2 C36 23.95(4) 1_655 1_655 ?
N11 K2 C36 155.41(4) . 1_655 ?
C35 K2 C36 24.25(4) 1_655 1_655 ?
N22 K2 C16 110.36(4) . . ?
N1E K2 C16 69.58(4) . . ?
N21 K2 C16 102.78(4) . . ?
N1F K2 C16 82.44(4) . . ?
N12 K2 C16 23.21(4) . . ?
N31 K2 C16 155.48(4) 1_655 . ?
N32 K2 C16 140.49(4) 1_655 . ?
N11 K2 C16 41.00(4) . . ?
C35 K2 C16 139.52(4) 1_655 . ?
C36 K2 C16 133.99(4) 1_655 . ?
N22 K2 K1 53.38(3) . 2_644 ?
N1E K2 K1 117.69(3) . 2_644 ?
N21 K2 K1 56.10(3) . 2_644 ?
N1F K2 K1 109.30(3) . 2_644 ?
N12 K2 K1 46.15(3) . 2_644 ?
N31 K2 K1 132.49(3) 1_655 2_644 ?
N32 K2 K1 135.39(3) 1_655 2_644 ?
N11 K2 K1 45.11(3) . 2_644 ?
C35 K2 K1 156.81(3) 1_655 2_644 ?
C36 K2 K1 159.18(3) 1_655 2_644 ?
C16 K2 K1 60.35(3) . 2_644 ?
N32 K3 N31 56.14(4) . . ?
N32 K3 N1G 160.68(5) . . ?
N31 K3 N1G 104.54(4) . . ?
N32 K3 N1H 99.03(5) . . ?
N31 K3 N1H 154.92(5) . . ?
N1G K3 N1H 100.21(5) . . ?
N32 K3 N21 81.68(4) . 1_455 ?
N31 K3 N21 102.67(4) . 1_455 ?
N1G K3 N21 105.25(4) . 1_455 ?
N1H K3 N21 74.19(4) . 1_455 ?
N32 K3 N41 102.84(4) . 2_554 ?
N31 K3 N41 77.74(4) . 2_554 ?
N1G K3 N41 69.49(4) . 2_554 ?
N1H K3 N41 107.79(4) . 2_554 ?
N21 K3 N41 174.53(4) 1_455 2_554 ?
N32 K3 N22 101.89(4) . 1_455 ?
N31 K3 N22 77.04(4) . 1_455 ?
N1G K3 N22 71.18(4) . 1_455 ?
N1H K3 N22 115.38(4) . 1_455 ?
N21 K3 N22 50.06(4) 1_455 1_455 ?
N41 K3 N22 125.29(4) 2_554 1_455 ?
N32 K3 N42 80.77(4) . 2_554 ?
N31 K3 N42 101.13(4) . 2_554 ?
N1G K3 N42 104.89(4) . 2_554 ?
N1H K3 N42 68.21(4) . 2_554 ?
N21 K3 N42 135.03(4) 1_455 2_554 ?
N41 K3 N42 49.58(4) 2_554 2_554 ?
N22 K3 N42 174.85(4) 1_455 2_554 ?
N32 K3 C25 105.69(4) . 1_455 ?
N31 K3 C25 114.16(4) . 1_455 ?
N1G K3 C25 81.65(4) . 1_455 ?
N1H K3 C25 73.19(4) . 1_455 ?
N21 K3 C25 24.14(4) 1_455 1_455 ?
N41 K3 C25 150.92(4) 2_554 1_455 ?
N22 K3 C25 42.38(4) 1_455 1_455 ?
N42 K3 C25 141.40(4) 2_554 1_455 ?
N32 K3 C26 115.98(4) . 1_455 ?
N31 K3 C26 100.74(4) . 1_455 ?
N1G K3 C26 64.56(4) . 1_455 ?
N1H K3 C26 93.38(4) . 1_455 ?
N21 K3 C26 42.51(4) 1_455 1_455 ?
N41 K3 C26 132.02(4) 2_554 1_455 ?
N22 K3 C26 23.69(4) 1_455 1_455 ?
N42 K3 C26 157.58(4) 2_554 1_455 ?
C25 K3 C26 24.04(4) 1_455 1_455 ?
N32 K3 K4 56.38(3) . 2_554 ?
N31 K3 K4 55.07(3) . 2_554 ?
N1G K3 K4 114.29(3) . 2_554 ?
N1H K3 K4 110.45(4) . 2_554 ?
N21 K3 K4 138.05(3) 1_455 2_554 ?
N41 K3 K4 46.50(3) 2_554 2_554 ?
N22 K3 K4 131.97(3) 1_455 2_554 ?
N42 K3 K4 46.07(3) 2_554 2_554 ?
C25 K3 K4 161.79(3) 1_455 2_554 ?
C26 K3 K4 155.53(3) 1_455 2_554 ?
N32 K3 K2 55.02(3) . 1_455 ?
N31 K3 K2 53.57(3) . 1_455 ?
N1G K3 K2 115.93(3) . 1_455 ?
N1H K3 K2 117.72(4) . 1_455 ?
N21 K3 K2 49.14(3) 1_455 1_455 ?
N41 K3 K2 131.20(3) 2_554 1_455 ?
N22 K3 K2 46.87(3) 1_455 1_455 ?
N42 K3 K2 135.66(3) 2_554 1_455 ?
C25 K3 K2 64.85(3) 1_455 1_455 ?
C26 K3 K2 63.65(3) 1_455 1_455 ?
K4 K3 K2 98.893(12) 2_554 1_455 ?
N41 K4 N42 58.59(4) . . ?
N41 K4 N2H 94.27(5) . . ?
N42 K4 N2H 146.06(5) . . ?
N41 K4 N2G 152.31(5) . . ?
N42 K4 N2G 96.56(5) . . ?
N2H K4 N2G 103.19(5) . . ?
N41 K4 C35 105.37(5) . 2_544 ?
N42 K4 C35 123.42(4) . 2_544 ?
N2H K4 C35 80.78(5) . 2_544 ?
N2G K4 C35 98.60(5) . 2_544 ?
N41 K4 C36 119.54(4) . 2_544 ?
N42 K4 C36 108.89(5) . 2_544 ?
N2H K4 C36 102.13(5) . 2_544 ?
N2G K4 C36 77.88(5) . 2_544 ?
C35 K4 C36 26.95(5) 2_544 2_544 ?
N41 K4 N31 79.59(4) . 2_544 ?
N42 K4 N31 107.26(4) . 2_544 ?
N2H K4 N31 84.84(4) . 2_544 ?
N2G K4 N31 122.81(4) . 2_544 ?
C35 K4 N31 25.88(4) 2_544 2_544 ?
C36 K4 N31 45.49(4) 2_544 2_544 ?
N41 K4 N32 103.94(4) . 2_544 ?
N42 K4 N32 83.68(4) . 2_544 ?
N2H K4 N32 125.51(4) . 2_544 ?
N2G K4 N32 83.31(4) . 2_544 ?
C35 K4 N32 45.05(4) 2_544 2_544 ?
C36 K4 N32 25.40(4) 2_544 2_544 ?
N31 K4 N32 50.20(4) 2_544 2_544 ?
N41 K4 K3 56.07(3) . 2_544 ?
N42 K4 K3 58.83(3) . 2_544 ?
N2H K4 K3 125.27(4) . 2_544 ?
N2G K4 K3 124.26(4) . 2_544 ?
C35 K4 K3 67.71(3) 2_544 2_544 ?
C36 K4 K3 67.35(3) 2_544 2_544 ?
N31 K4 K3 48.43(3) 2_544 2_544 ?
N32 K4 K3 47.91(3) 2_544 2_544 ?
C11 N11 C15 117.81(15) . . ?
C11 N11 K1 119.84(12) . 2_644 ?
C15 N11 K1 120.65(11) . 2_644 ?
C11 N11 K2 118.02(11) . . ?
C15 N11 K2 89.79(9) . . ?
K1 N11 K2 75.47(4) 2_644 . ?
C110 N12 C16 117.75(15) . . ?
C110 N12 K1 119.62(12) . 2_644 ?
C16 N12 K1 120.32(11) . 2_644 ?
C110 N12 K2 110.51(11) . . ?
C16 N12 K2 94.91(10) . . ?
K1 N12 K2 79.80(4) 2_644 . ?
N11 C11 C12 125.63(18) . . ?
N11 C11 H11 117.2 . . ?
C12 C11 H11 117.2 . . ?
C11 C12 C13 116.88(18) . . ?
C11 C12 H12 121.6 . . ?
C13 C12 H12 121.6 . . ?
C14 C13 C12 119.52(17) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.95(17) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N11 C15 C14 119.17(16) . . ?
N11 C15 C16 117.81(15) . . ?
C14 C15 C16 123.01(15) . . ?
N12 C16 C17 119.09(16) . . ?
N12 C16 C15 117.89(15) . . ?
C17 C16 C15 123.02(16) . . ?
N12 C16 K2 61.88(9) . . ?
C17 C16 K2 124.76(11) . . ?
C15 C16 K2 83.16(9) . . ?
C18 C17 C16 120.83(18) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.56(18) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C110 C19 C18 117.25(18) . . ?
C110 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
N12 C110 C19 125.52(18) . . ?
N12 C110 H110 117.2 . . ?
C19 C110 H110 117.2 . . ?
C21 N21 C25 117.34(14) . . ?
C21 N21 K2 119.21(11) . . ?
C25 N21 K2 122.55(10) . . ?
C21 N21 K3 114.09(11) . 1_655 ?
C25 N21 K3 88.78(9) . 1_655 ?
K2 N21 K3 77.48(3) . 1_655 ?
C21 N21 K1 117.14(11) . 2_644 ?
C25 N21 K1 71.52(9) . 2_644 ?
K2 N21 K1 74.94(3) . 2_644 ?
K3 N21 K1 128.62(5) 1_655 2_644 ?
C210 N22 C26 117.64(15) . . ?
C210 N22 K2 115.04(11) . . ?
C26 N22 K2 126.40(11) . . ?
C210 N22 K1 111.34(11) . 2_644 ?
C26 N22 K1 73.82(9) . 2_644 ?
K2 N22 K1 78.87(4) . 2_644 ?
C210 N22 K3 117.65(11) . 1_655 ?
C26 N22 K3 87.00(9) . 1_655 ?
K2 N22 K3 77.29(4) . 1_655 ?
K1 N22 K3 130.84(5) 2_644 1_655 ?
N21 C21 C22 125.41(16) . . ?
N21 C21 H21 117.3 . . ?
C22 C21 H21 117.3 . . ?
C21 C22 C23 117.42(17) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C24 C23 C22 119.48(16) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.61(16) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
N21 C25 C24 119.73(15) . . ?
N21 C25 C26 117.11(14) . . ?
C24 C25 C26 123.13(15) . . ?
N21 C25 K1 83.30(9) . 2_644 ?
C24 C25 K1 111.46(10) . 2_644 ?
C26 C25 K1 73.15(9) . 2_644 ?
N21 C25 K3 67.08(8) . 1_655 ?
C24 C25 K3 124.11(10) . 1_655 ?
C26 C25 K3 79.93(9) . 1_655 ?
K1 C25 K3 124.28(5) 2_644 1_655 ?
N22 C26 C25 117.12(14) . . ?
N22 C26 C27 119.34(15) . . ?
C25 C26 C27 123.50(15) . . ?
N22 C26 K1 79.93(9) . 2_644 ?
C25 C26 K1 79.91(9) . 2_644 ?
C27 C26 K1 107.62(10) . 2_644 ?
N22 C26 K3 69.31(9) . 1_655 ?
C25 C26 K3 76.03(9) . 1_655 ?
C27 C26 K3 126.52(10) . 1_655 ?
K1 C26 K3 125.46(5) 2_644 1_655 ?
C28 C27 C26 120.55(16) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.41(17) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C210 C29 C28 117.35(17) . . ?
C210 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
N22 C210 C29 125.70(17) . . ?
N22 C210 H210 117.2 . . ?
C29 C210 H210 117.2 . . ?
C31 N31 C35 117.70(16) . . ?
C31 N31 K3 117.66(12) . . ?
C35 N31 K3 123.40(11) . . ?
C31 N31 K2 115.59(11) . 1_455 ?
C35 N31 K2 88.01(9) . 1_455 ?
K3 N31 K2 78.68(4) . 1_455 ?
C31 N31 K4 112.28(11) . 2_554 ?
C35 N31 K4 72.89(9) . 2_554 ?
K3 N31 K4 76.49(4) . 2_554 ?
K2 N31 K4 131.99(5) 1_455 2_554 ?
C310 N32 C36 117.29(15) . . ?
C310 N32 K3 117.46(12) . . ?
C36 N32 K3 124.13(11) . . ?
C310 N32 K2 117.37(11) . 1_455 ?
C36 N32 K2 87.05(10) . 1_455 ?
K3 N32 K2 77.74(4) . 1_455 ?
C310 N32 K4 115.47(11) . 2_554 ?
C36 N32 K4 71.90(9) . 2_554 ?
K3 N32 K4 75.70(4) . 2_554 ?
K2 N32 K4 127.05(5) 1_455 2_554 ?
N31 C31 C32 124.6(2) . . ?
N31 C31 H31 117.7 . . ?
C32 C31 H31 117.7 . . ?
C31 C32 C33 117.67(19) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 H32 121.2 . . ?
C34 C33 C32 119.49(19) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.80(19) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
N31 C35 C34 119.70(17) . . ?
N31 C35 C36 117.39(15) . . ?
C34 C35 C36 122.88(16) . . ?
N31 C35 K4 81.23(9) . 2_554 ?
C34 C35 K4 108.99(11) . 2_554 ?
C36 C35 K4 77.70(9) . 2_554 ?
N31 C35 K2 67.67(8) . 1_455 ?
C34 C35 K2 124.22(11) . 1_455 ?
C36 C35 K2 79.44(9) . 1_455 ?
K4 C35 K2 126.31(5) 2_554 1_455 ?
N32 C36 C35 117.06(15) . . ?
N32 C36 C37 119.16(17) . . ?
C35 C36 C37 123.73(16) . . ?
N32 C36 K4 82.70(9) . 2_554 ?
C35 C36 K4 75.34(9) . 2_554 ?
C37 C36 K4 109.40(11) . 2_554 ?
N32 C36 K2 69.00(9) . 1_455 ?
C35 C36 K2 76.31(9) . 1_455 ?
C37 C36 K2 126.62(11) . 1_455 ?
K4 C36 K2 123.91(5) 2_554 1_455 ?
C38 C37 C36 120.22(18) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.10(18) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C310 C39 C38 116.77(19) . . ?
C310 C39 H39 121.6 . . ?
C38 C39 H39 121.6 . . ?
N32 C310 C39 126.42(19) . . ?
N32 C310 H310 116.8 . . ?
C39 C310 H310 116.8 . . ?
C41 N41 C45 117.66(15) . . ?
C41 N41 K4 118.93(11) . . ?
C45 N41 K4 120.84(11) . . ?
C41 N41 K3 113.22(10) . 2_544 ?
C45 N41 K3 95.42(9) . 2_544 ?
K4 N41 K3 77.43(4) . 2_544 ?
C410 N42 C46 117.70(15) . . ?
C410 N42 K4 119.96(12) . . ?
C46 N42 K4 120.73(11) . . ?
C410 N42 K3 115.67(11) . 2_544 ?
C46 N42 K3 92.09(9) . 2_544 ?
K4 N42 K3 75.10(4) . 2_544 ?
N41 C41 C42 125.84(17) . . ?
N41 C41 H41 117.1 . . ?
C42 C41 H41 117.1 . . ?
C41 C42 C43 116.79(17) . . ?
C41 C42 H42 121.6 . . ?
C43 C42 H42 121.6 . . ?
C44 C43 C42 119.56(17) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 120.88(16) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
N41 C45 C44 119.25(15) . . ?
N41 C45 C46 117.65(15) . . ?
C44 C45 C46 123.10(15) . . ?
N42 C46 C47 119.32(15) . . ?
N42 C46 C45 117.84(15) . . ?
C47 C46 C45 122.84(15) . . ?
C48 C47 C46 120.93(16) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.34(17) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C410 C49 C48 117.21(17) . . ?
C410 C49 H49 121.4 . . ?
C48 C49 H49 121.4 . . ?
N42 C410 C49 125.47(17) . . ?
N42 C410 H410 117.3 . . ?
C49 C410 H410 117.3 . . ?
C1E N1E K2 113.83(11) . . ?
C1E N1E H1E 108.8 . . ?
K2 N1E H1E 108.8 . . ?
C1E N1E H2E 108.8 . . ?
K2 N1E H2E 108.8 . . ?
H1E N1E H2E 107.7 . . ?
N1E C1E C2E 115.89(16) . . ?
N1E C1E H3E 108.3 . . ?
C2E C1E H3E 108.3 . . ?
N1E C1E H4E 108.3 . . ?
C2E C1E H4E 108.3 . . ?
H3E C1E H4E 107.4 . . ?
N2E C2E C1E 110.07(17) . . ?
N2E C2E H5E 109.6 . . ?
C1E C2E H5E 109.6 . . ?
N2E C2E H6E 109.6 . . ?
C1E C2E H6E 109.6 . . ?
H5E C2E H6E 108.2 . . ?
C2E N2E K1 125.54(12) . . ?
C2E N2E H7E 106.0 . . ?
K1 N2E H7E 105.9 . . ?
C2E N2E H8E 105.9 . . ?
K1 N2E H8E 105.9 . . ?
H7E N2E H8E 106.2 . . ?
C1F N1F K2 116.88(11) . . ?
C1F N1F H1F 108.1 . . ?
K2 N1F H1F 108.1 . . ?
C1F N1F H2F 108.1 . . ?
K2 N1F H2F 108.1 . . ?
H1F N1F H2F 107.3 . . ?
N1F C1F C2F 116.18(16) . . ?
N1F C1F H3F 108.2 . . ?
C2F C1F H3F 108.2 . . ?
N1F C1F H4F 108.2 . . ?
C2F C1F H4F 108.2 . . ?
H3F C1F H4F 107.4 . . ?
N2F C2F C1F 109.95(16) . . ?
N2F C2F H5F 109.7 . . ?
C1F C2F H5F 109.7 . . ?
N2F C2F H6F 109.7 . . ?
C1F C2F H6F 109.7 . . ?
H5F C2F H6F 108.2 . . ?
C2F N2F K1 120.82(12) . . ?
C2F N2F H7F 107.1 . . ?
K1 N2F H7F 107.1 . . ?
C2F N2F H8F 107.1 . . ?
K1 N2F H8F 107.1 . . ?
H7F N2F H8F 106.8 . . ?
C1G N1G K3 112.44(11) . . ?
C1G N1G H1G 109.1 . . ?
K3 N1G H1G 109.1 . . ?
C1G N1G H2G 109.1 . . ?
K3 N1G H2G 109.1 . . ?
H1G N1G H2G 107.8 . . ?
N1G C1G C2G 116.34(15) . . ?
N1G C1G H3G 108.2 . . ?
C2G C1G H3G 108.2 . . ?
N1G C1G H4G 108.2 . . ?
C2G C1G H4G 108.2 . . ?
H3G C1G H4G 107.4 . . ?
N2G C2G C1G 109.39(15) . . ?
N2G C2G H5G 109.8 . . ?
C1G C2G H5G 109.8 . . ?
N2G C2G H6G 109.8 . . ?
C1G C2G H6G 109.8 . . ?
H5G C2G H6G 108.2 . . ?
C2G N2G K4 124.18(11) . . ?
C2G N2G H7G 106.3 . . ?
K4 N2G H7G 106.3 . . ?
C2G N2G H8G 106.3 . . ?
K4 N2G H8G 106.3 . . ?
H7G N2G H8G 106.4 . . ?
C1H N1H K3 112.47(12) . . ?
C1H N1H H1H 109.1 . . ?
K3 N1H H1H 109.1 . . ?
C1H N1H H2H 109.1 . . ?
K3 N1H H2H 109.1 . . ?
H1H N1H H2H 107.8 . . ?
N1H C1H C2H 115.89(16) . . ?
N1H C1H H3H 108.3 . . ?
C2H C1H H3H 108.3 . . ?
N1H C1H H4H 108.3 . . ?
C2H C1H H4H 108.3 . . ?
H3H C1H H4H 107.4 . . ?
N2H C2H C1H 110.37(16) . . ?
N2H C2H H5H 109.6 . . ?
C1H C2H H5H 109.6 . . ?
N2H C2H H6H 109.6 . . ?
C1H C2H H6H 109.6 . . ?
H5H C2H H6H 108.1 . . ?
C2H N2H K4 123.67(12) . . ?
C2H N2H H7H 106.4 . . ?
K4 N2H H7H 106.4 . . ?
C2H N2H H8H 106.4 . . ?
K4 N2H H8H 106.4 . . ?
H7H N2H H8H 106.5 . . ?
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
K1 N11 2.7650(15) 2_654 ?
K1 N12 2.7685(15) 2_654 ?
K1 N2F 2.9060(18) . ?
K1 N2E 2.9296(19) . ?
K1 C26 3.0145(16) 2_654 ?
K1 N22 3.0904(15) 2_654 ?
K1 C25 3.1011(16) 2_654 ?
K1 N21 3.2473(15) 2_654 ?
K1 K2 3.7781(5) 2_654 ?
K2 N22 2.8501(15) . ?
K2 N1E 2.9169(16) . ?
K2 N21 2.9511(15) . ?
K2 N1F 2.9512(16) . ?
K2 N12 3.1073(15) . ?
K2 N31 3.1257(15) 1_655 ?
K2 N32 3.1942(16) 1_655 ?
K2 N11 3.3599(15) . ?
K2 C35 3.3770(16) 1_655 ?
K2 C36 3.4169(17) 1_655 ?
K2 C16 3.5103(17) . ?
K2 K1 3.7781(5) 2_644 ?
K3 N32 2.8622(15) . ?
K3 N31 2.8757(15) . ?
K3 N1G 2.8761(15) . ?
K3 N1H 2.9099(16) . ?
K3 N21 3.1323(14) 1_455 ?
K3 N41 3.1770(14) 2_554 ?
K3 N22 3.2315(15) 1_455 ?
K3 N42 3.3089(15) 2_554 ?
K3 C25 3.4000(16) 1_455 ?
K3 C26 3.4496(16) 1_455 ?
K3 K4 3.7372(5) 2_554 ?
K3 K2 3.8094(5) 1_455 ?
K4 N41 2.7776(15) . ?
K4 N42 2.7850(15) . ?
K4 N2H 2.9147(18) . ?
K4 N2G 2.9199(17) . ?
K4 C35 3.0475(17) 2_544 ?
K4 C36 3.0777(17) 2_544 ?
K4 N31 3.1512(15) 2_544 ?
K4 N32 3.2116(15) 2_544 ?
K4 K3 3.7372(5) 2_544 ?
N11 C11 1.338(2) . ?
N11 C15 1.384(2) . ?
N11 K1 2.7650(15) 2_644 ?
N12 C110 1.339(2) . ?
N12 C16 1.389(2) . ?
N12 K1 2.7685(15) 2_644 ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.428(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.430(2) . ?
C16 C17 1.425(2) . ?
C17 C18 1.367(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(3) . ?
C18 H18 0.9500 . ?
C19 C110 1.378(3) . ?
C19 H19 0.9500 . ?
C110 H110 0.9500 . ?
N21 C21 1.339(2) . ?
N21 C25 1.391(2) . ?
N21 K3 3.1323(14) 1_655 ?
N21 K1 3.2473(15) 2_644 ?
N22 C210 1.336(2) . ?
N22 C26 1.388(2) . ?
N22 K1 3.0904(15) 2_644 ?
N22 K3 3.2315(15) 1_655 ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.427(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.427(2) . ?
C25 K1 3.1011(16) 2_644 ?
C25 K3 3.4000(16) 1_655 ?
C26 C27 1.429(2) . ?
C26 K1 3.0145(16) 2_644 ?
C26 K3 3.4496(16) 1_655 ?
C27 C28 1.368(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(3) . ?
C28 H28 0.9500 . ?
C29 C210 1.375(3) . ?
C29 H29 0.9500 . ?
C210 H210 0.9500 . ?
N31 C31 1.336(2) . ?
N31 C35 1.392(2) . ?
N31 K2 3.1257(15) 1_455 ?
N31 K4 3.1512(15) 2_554 ?
N32 C310 1.335(2) . ?
N32 C36 1.389(2) . ?
N32 K2 3.1942(16) 1_455 ?
N32 K4 3.2116(15) 2_554 ?
C31 C32 1.391(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.352(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.425(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.428(3) . ?
C35 K4 3.0475(17) 2_554 ?
C35 K2 3.3770(16) 1_455 ?
C36 C37 1.436(2) . ?
C36 K4 3.0777(17) 2_554 ?
C36 K2 3.4169(17) 1_455 ?
C37 C38 1.370(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(3) . ?
C38 H38 0.9500 . ?
C39 C310 1.377(3) . ?
C39 H39 0.9500 . ?
C310 H310 0.9500 . ?
N41 C41 1.337(2) . ?
N41 C45 1.386(2) . ?
N41 K3 3.1770(14) 2_544 ?
N42 C410 1.337(2) . ?
N42 C46 1.385(2) . ?
N42 K3 3.3089(15) 2_544 ?
C41 C42 1.379(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.410(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.362(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.426(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.432(2) . ?
C46 C47 1.424(2) . ?
C47 C48 1.367(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(3) . ?
C48 H48 0.9500 . ?
C49 C410 1.384(3) . ?
C49 H49 0.9500 . ?
C410 H410 0.9500 . ?
N1E C1E 1.460(2) . ?
N1E H1E 0.9199 . ?
N1E H2E 0.9199 . ?
C1E C2E 1.502(3) . ?
C1E H3E 0.9900 . ?
C1E H4E 0.9900 . ?
C2E N2E 1.472(3) . ?
C2E H5E 0.9900 . ?
C2E H6E 0.9900 . ?
N2E H7E 0.9200 . ?
N2E H8E 0.9200 . ?
N1F C1F 1.458(2) . ?
N1F H1F 0.9202 . ?
N1F H2F 0.9200 . ?
C1F C2F 1.513(3) . ?
C1F H3F 0.9900 . ?
C1F H4F 0.9900 . ?
C2F N2F 1.470(2) . ?
C2F H5F 0.9900 . ?
C2F H6F 0.9900 . ?
N2F H7F 0.9200 . ?
N2F H8F 0.9201 . ?
N1G C1G 1.456(2) . ?
N1G H1G 0.9200 . ?
N1G H2G 0.9200 . ?
C1G C2G 1.509(2) . ?
C1G H3G 0.9900 . ?
C1G H4G 0.9900 . ?
C2G N2G 1.474(2) . ?
C2G H5G 0.9900 . ?
C2G H6G 0.9900 . ?
N2G H7G 0.9201 . ?
N2G H8G 0.9199 . ?
N1H C1H 1.454(3) . ?
N1H H1H 0.9201 . ?
N1H H2H 0.9200 . ?
C1H C2H 1.511(3) . ?
C1H H3H 0.9900 . ?
C1H H4H 0.9900 . ?
C2H N2H 1.466(2) . ?
C2H H5H 0.9900 . ?
C2H H6H 0.9900 . ?
N2H H7H 0.9200 . ?
N2H H8H 0.9201 . ?
