#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/17/4111729.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_4111729
loop_
_publ_author_name
'Jose M. Goicoechea'
'Slavi C. Sevov'
_publ_section_title
;
 [(Pd-Pd)@Ge18]4-: A Palladium Dimer Inside the Largest Single-Cage
 Deltahedron
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7676
_journal_page_last               7677
_journal_paper_doi               10.1021/ja051224q
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         '4(C18 H36 K N2 O6), Ge18 Pd2, 2(C7 H8)'
_chemical_formula_sum            'C86 H160 Ge18 K4 N8 O24 Pd2'
_chemical_formula_weight         3366.04
_chemical_name_systematic
;
 (K-crypt)4(Pd2@Ge18)*2tol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.333(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.324(3)
_cell_length_b                   27.519(5)
_cell_length_c                   15.849(3)
_cell_measurement_temperature    100(2)
_cell_volume                     6041(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_computing_molecular_graphics    'Bruker SHELXTL-V5.1'
_computing_publication_material  'Bruker SHELXTL-V5.1'
_computing_structure_refinement  'Bruker SHELXTL-V5.1'
_computing_structure_solution    'Bruker SHELXTL-V5.1'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37883
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    4.893
_exptl_absorpt_correction_T_max  0.7920
_exptl_absorpt_correction_T_min  0.4124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       brick
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         11465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0497
_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)+(0.0738P)²+8.2790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                8323
_reflns_number_total             11465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051224qsi20050413_120411.cif
_cod_data_source_block           p21nsadabs
_cod_original_cell_volume        6041.0(18)
_cod_database_code               4111729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.02066(3) 0.048503(16) 0.53218(3) 0.01569(12) Uani 1 1 d .
Ge1 Ge -0.04150(6) 0.13731(3) 0.47644(6) 0.03199(19) Uani 1 1 d .
Ge2 Ge 0.02782(6) 0.11285(3) 0.65553(6) 0.0328(2) Uani 1 1 d .
Ge3 Ge 0.14652(5) 0.11898(3) 0.57319(6) 0.03032(19) Uani 1 1 d .
Ge4 Ge -0.14479(5) 0.07280(3) 0.53254(5) 0.02526(17) Uani 1 1 d .
Ge5 Ge 0.17070(5) 0.04395(3) 0.69300(5) 0.02665(18) Uani 1 1 d .
Ge6 Ge 0.05052(5) 0.08396(3) 0.39307(5) 0.02628(18) Uani 1 1 d .
Ge7 Ge -0.12895(5) 0.04862(3) 0.36646(5) 0.02471(17) Uani 1 1 d .
Ge8 Ge -0.01552(5) 0.01042(3) 0.66569(5) 0.02619(18) Uani 1 1 d .
Ge9 Ge 0.18155(5) 0.02111(3) 0.52281(5) 0.02387(17) Uani 1 1 d .
K1 K 0.36084(10) 0.11832(5) 0.18305(10) 0.0209(3) Uani 1 1 d .
N11 N 0.2873(4) 0.0631(2) 0.2989(4) 0.0291(13) Uani 1 1 d .
N12 N 0.4365(4) 0.1736(2) 0.0691(4) 0.0308(13) Uani 1 1 d .
O11 O 0.1874(3) 0.06557(16) 0.0938(3) 0.0248(10) Uani 1 1 d .
O12 O 0.2930(3) 0.09582(16) -0.0084(3) 0.0269(10) Uani 1 1 d .
O13 O 0.4830(3) 0.04907(17) 0.3171(3) 0.0305(11) Uani 1 1 d .
O14 O 0.5558(3) 0.11694(18) 0.2323(4) 0.0365(12) Uani 1 1 d .
O15 O 0.2781(4) 0.16949(17) 0.2823(4) 0.0410(14) Uani 1 1 d .
O16 O 0.3100(4) 0.21682(18) 0.1429(4) 0.0471(15) Uani 1 1 d .
C101 C 0.1882(5) 0.0462(3) 0.2420(5) 0.0319(17) Uani 1 1 d .
H10A H 0.1429 0.0734 0.2332 0.038 Uiso 1 1 calc R
H10B H 0.1724 0.0201 0.2761 0.038 Uiso 1 1 calc R
C102 C 0.1740(5) 0.0274(3) 0.1476(5) 0.0308(16) Uani 1 1 d .
H10G H 0.2208 0.0010 0.1555 0.037 Uiso 1 1 calc R
H10H H 0.1081 0.0139 0.1145 0.037 Uiso 1 1 calc R
C103 C 0.1684(5) 0.0492(2) 0.0013(5) 0.0282(16) Uani 1 1 d .
H10M H 0.0995 0.0403 -0.0327 0.034 Uiso 1 1 calc R
H10N H 0.2078 0.0201 0.0053 0.034 Uiso 1 1 calc R
C104 C 0.1921(5) 0.0882(3) -0.0502(5) 0.0301(16) Uani 1 1 d .
H10O H 0.1703 0.0786 -0.1163 0.036 Uiso 1 1 calc R
H10P H 0.1584 0.1186 -0.0482 0.036 Uiso 1 1 calc R
C105 C 0.3208(6) 0.1262(3) -0.0663(5) 0.0337(17) Uani 1 1 d .
H10I H 0.2765 0.1544 -0.0886 0.040 Uiso 1 1 calc R
H10J H 0.3164 0.1077 -0.1215 0.040 Uiso 1 1 calc R
C106 C 0.4221(6) 0.1438(3) -0.0119(5) 0.0365(18) Uani 1 1 d .
H10C H 0.4654 0.1152 0.0095 0.044 Uiso 1 1 calc R
H10D H 0.4415 0.1629 -0.0540 0.044 Uiso 1 1 calc R
C107 C 0.3487(6) 0.0212(3) 0.3433(5) 0.0347(17) Uani 1 1 d .
H10K H 0.3353 -0.0048 0.2962 0.042 Uiso 1 1 calc R
H10L H 0.3315 0.0086 0.3927 0.042 Uiso 1 1 calc R
C108 C 0.4553(6) 0.0326(3) 0.3858(5) 0.042(2) Uani 1 1 d .
H10Q H 0.4699 0.0579 0.4344 0.050 Uiso 1 1 calc R
H10R H 0.4926 0.0031 0.4159 0.050 Uiso 1 1 calc R
C109 C 0.5824(5) 0.0629(3) 0.3569(6) 0.043(2) Uani 1 1 d .
H10E H 0.6226 0.0354 0.3931 0.052 Uiso 1 1 calc R
H10F H 0.5927 0.0905 0.4002 0.052 Uiso 1 1 calc R
C110 C 0.6110(5) 0.0767(3) 0.2845(6) 0.044(2) Uani 1 1 d .
H11O H 0.6804 0.0854 0.3130 0.053 Uiso 1 1 calc R
H11P H 0.6019 0.0488 0.2421 0.053 Uiso 1 1 calc R
C111 C 0.5954(5) 0.1381(3) 0.1754(6) 0.043(2) Uani 1 1 d .
H11A H 0.5938 0.1143 0.1279 0.052 Uiso 1 1 calc R
H11B H 0.6635 0.1471 0.2140 0.052 Uiso 1 1 calc R
C112 C 0.5387(6) 0.1827(3) 0.1277(6) 0.042(2) Uani 1 1 d .
H11K H 0.5442 0.2069 0.1760 0.050 Uiso 1 1 calc R
H11L H 0.5680 0.1970 0.0886 0.050 Uiso 1 1 calc R
C113 C 0.2912(6) 0.0976(3) 0.3715(5) 0.0374(18) Uani 1 1 d .
H11E H 0.3596 0.1054 0.4118 0.045 Uiso 1 1 calc R
H11F H 0.2641 0.0816 0.4111 0.045 Uiso 1 1 calc R
C114 C 0.2371(6) 0.1444(3) 0.3340(6) 0.041(2) Uani 1 1 d .
H11C H 0.1684 0.1372 0.2935 0.049 Uiso 1 1 calc R
H11D H 0.2400 0.1650 0.3864 0.049 Uiso 1 1 calc R
C115 C 0.2206(6) 0.2090(3) 0.2324(7) 0.045(2) Uani 1 1 d .
H11Q H 0.1978 0.2274 0.2728 0.055 Uiso 1 1 calc R
H11R H 0.1634 0.1970 0.1776 0.055 Uiso 1 1 calc R
C116 C 0.2786(7) 0.2412(3) 0.2012(7) 0.056(2) Uani 1 1 d .
H11I H 0.2391 0.2695 0.1678 0.067 Uiso 1 1 calc R
H11J H 0.3351 0.2534 0.2564 0.067 Uiso 1 1 calc R
C117 C 0.3714(7) 0.2464(3) 0.1162(6) 0.043(2) Uani 1 1 d .
H11M H 0.4342 0.2518 0.1705 0.052 Uiso 1 1 calc R
H11N H 0.3409 0.2784 0.0934 0.052 Uiso 1 1 calc R
C118 C 0.3863(6) 0.2204(3) 0.0403(5) 0.0385(19) Uani 1 1 d .
H11G H 0.3226 0.2148 -0.0126 0.046 Uiso 1 1 calc R
H11H H 0.4241 0.2416 0.0178 0.046 Uiso 1 1 calc R
K2 K 0.19234(9) 0.36899(5) 0.39984(9) 0.0179(3) Uani 1 1 d .
N21 N 0.0262(4) 0.3632(2) 0.2150(4) 0.0300(13) Uani 1 1 d .
N22 N 0.3592(4) 0.37466(19) 0.5844(4) 0.0240(12) Uani 1 1 d .
O21 O 0.0310(3) 0.43126(17) 0.3586(4) 0.0307(11) Uani 1 1 d .
O22 O 0.2073(3) 0.44841(15) 0.5127(3) 0.0244(10) Uani 1 1 d .
O23 O 0.0956(3) 0.27986(16) 0.3413(3) 0.0260(10) Uani 1 1 d .
O24 O 0.2189(3) 0.29390(15) 0.5306(3) 0.0234(10) Uani 1 1 d .
O25 O 0.2216(3) 0.39029(18) 0.2410(3) 0.0320(11) Uani 1 1 d .
O26 O 0.3841(3) 0.37086(17) 0.4112(3) 0.0297(11) Uani 1 1 d .
C201 C -0.0587(5) 0.3848(3) 0.2208(6) 0.0391(19) Uani 1 1 d .
H20G H -0.0808 0.3626 0.2569 0.047 Uiso 1 1 calc R
H20H H -0.1113 0.3871 0.1569 0.047 Uiso 1 1 calc R
C202 C -0.0428(5) 0.4339(3) 0.2646(6) 0.0404(19) Uani 1 1 d .
H20M H -0.0230 0.4569 0.2280 0.048 Uiso 1 1 calc R
H20N H -0.1036 0.4459 0.2648 0.048 Uiso 1 1 calc R
C203 C 0.0562(5) 0.4779(2) 0.3993(5) 0.0299(16) Uani 1 1 d .
H20A H -0.0029 0.4959 0.3908 0.036 Uiso 1 1 calc R
H20B H 0.0895 0.4964 0.3681 0.036 Uiso 1 1 calc R
C204 C 0.1206(5) 0.4733(2) 0.5004(5) 0.0299(16) Uani 1 1 d .
H20O H 0.1367 0.5061 0.5290 0.036 Uiso 1 1 calc R
H20P H 0.0872 0.4551 0.5318 0.036 Uiso 1 1 calc R
C205 C 0.2748(5) 0.4468(2) 0.6077(5) 0.0283(16) Uani 1 1 d .
H20C H 0.2482 0.4271 0.6436 0.034 Uiso 1 1 calc R
H20D H 0.2866 0.4801 0.6339 0.034 Uiso 1 1 calc R
C206 C 0.3672(5) 0.4251(2) 0.6166(5) 0.0260(15) Uani 1 1 d .
H20I H 0.3928 0.4452 0.5804 0.031 Uiso 1 1 calc R
H20J H 0.4145 0.4265 0.6829 0.031 Uiso 1 1 calc R
C207 C 0.0101(6) 0.3122(3) 0.1874(5) 0.0387(19) Uani 1 1 d .
H20K H 0.0624 0.3011 0.1710 0.046 Uiso 1 1 calc R
H20L H -0.0516 0.3093 0.1306 0.046 Uiso 1 1 calc R
C208 C 0.0064(6) 0.2787(3) 0.2620(5) 0.0372(18) Uani 1 1 d .
H20Q H -0.0457 0.2892 0.2791 0.045 Uiso 1 1 calc R
H20R H -0.0078 0.2451 0.2376 0.045 Uiso 1 1 calc R
C209 C 0.0942(5) 0.2483(2) 0.4116(5) 0.0309(17) Uani 1 1 d .
H20E H 0.0750 0.2152 0.3858 0.037 Uiso 1 1 calc R
H20F H 0.0464 0.2601 0.4336 0.037 Uiso 1 1 calc R
C210 C 0.1914(5) 0.2469(2) 0.4907(5) 0.0306(16) Uani 1 1 d .
H21C H 0.1911 0.2240 0.5388 0.037 Uiso 1 1 calc R
H21D H 0.2389 0.2350 0.4685 0.037 Uiso 1 1 calc R
C211 C 0.3082(5) 0.2921(3) 0.6092(5) 0.0302(16) Uani 1 1 d .
H21G H 0.3568 0.2773 0.5916 0.036 Uiso 1 1 calc R
H21H H 0.3023 0.2713 0.6575 0.036 Uiso 1 1 calc R
C212 C 0.3421(5) 0.3422(2) 0.6494(5) 0.0290(16) Uani 1 1 d .
H21Q H 0.2929 0.3570 0.6663 0.035 Uiso 1 1 calc R
H21R H 0.4026 0.3390 0.7072 0.035 Uiso 1 1 calc R
C213 C 0.0510(6) 0.3907(3) 0.1489(5) 0.0386(19) Uani 1 1 d .
H21A H 0.0482 0.4258 0.1612 0.046 Uiso 1 1 calc R
H21B H 0.0012 0.3841 0.0850 0.046 Uiso 1 1 calc R
C214 C 0.1495(6) 0.3796(3) 0.1520(5) 0.0385(18) Uani 1 1 d .
H21E H 0.1530 0.3448 0.1376 0.046 Uiso 1 1 calc R
H21F H 0.1594 0.3993 0.1045 0.046 Uiso 1 1 calc R
C215 C 0.3150(5) 0.3790(3) 0.2461(5) 0.0394(19) Uani 1 1 d .
H21M H 0.3228 0.3950 0.1938 0.047 Uiso 1 1 calc R
H21N H 0.3201 0.3434 0.2396 0.047 Uiso 1 1 calc R
C216 C 0.3923(5) 0.3951(3) 0.3350(5) 0.0349(18) Uani 1 1 d .
H21K H 0.4559 0.3878 0.3357 0.042 Uiso 1 1 calc R
H21L H 0.3878 0.4307 0.3416 0.042 Uiso 1 1 calc R
C217 C 0.4607(5) 0.3835(3) 0.4968(6) 0.0371(18) Uani 1 1 d .
H21I H 0.4634 0.4193 0.5041 0.044 Uiso 1 1 calc R
H21J H 0.5225 0.3725 0.4976 0.044 Uiso 1 1 calc R
C218 C 0.4472(5) 0.3606(3) 0.5763(5) 0.0332(17) Uani 1 1 d .
H21O H 0.4470 0.3248 0.5691 0.040 Uiso 1 1 calc R
H21P H 0.5033 0.3691 0.6352 0.040 Uiso 1 1 calc R
C1 C 0.2226(13) 0.2418(10) 0.7877(15) 0.233(15) Uani 1 1 d .
H1A H 0.2655 0.2691 0.7926 0.349 Uiso 1 1 calc R
H1B H 0.1775 0.2369 0.7222 0.349 Uiso 1 1 calc R
H1C H 0.2612 0.2123 0.8118 0.349 Uiso 1 1 calc R
C2 C 0.1721(7) 0.2516(4) 0.8389(6) 0.128(7) Uani 1 1 d G
C3 C 0.1943(7) 0.2944(3) 0.8902(7) 0.084(4) Uani 1 1 d G
H3 H 0.2437 0.3151 0.8896 0.101 Uiso 1 1 calc R
C4 C 0.1443(9) 0.3071(3) 0.9422(6) 0.147(8) Uani 1 1 d G
H4 H 0.1594 0.3364 0.9773 0.177 Uiso 1 1 calc R
C5 C 0.0720(8) 0.2768(5) 0.9430(7) 0.33(3) Uani 1 1 d G
H5 H 0.0378 0.2854 0.9786 0.400 Uiso 1 1 calc R
C6 C 0.0498(6) 0.2339(4) 0.8918(8) 0.141(7) Uani 1 1 d G
H6 H 0.0004 0.2132 0.8923 0.169 Uiso 1 1 calc R
C7 C 0.0999(8) 0.2213(3) 0.8397(6) 0.080(4) Uani 1 1 d G
H7 H 0.0847 0.1920 0.8047 0.096 Uiso 1 1 calc 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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
Ge5 Pd1 Ge2 64.04(3) . .
Ge5 Pd1 Ge3 62.86(3) . .
Ge2 Pd1 Ge3 61.27(3) . .
Ge5 Pd1 Ge6 116.22(3) . .
Ge2 Pd1 Ge6 114.29(3) . .
Ge3 Pd1 Ge6 63.74(3) . .
Ge5 Pd1 Ge8 66.07(3) . .
Ge2 Pd1 Ge8 67.79(3) . .
Ge3 Pd1 Ge8 118.94(3) . .
Ge6 Pd1 Ge8 177.32(3) . .
Ge5 Pd1 Ge4 117.34(3) . .
Ge2 Pd1 Ge4 63.62(3) . .
Ge3 Pd1 Ge4 114.91(3) . .
Ge6 Pd1 Ge4 115.03(3) . .
Ge8 Pd1 Ge4 64.05(2) . .
Ge5 Pd1 Ge1 114.45(3) . .
Ge2 Pd1 Ge1 60.93(3) . .
Ge3 Pd1 Ge1 61.15(3) . .
Ge6 Pd1 Ge1 62.69(3) . .
Ge8 Pd1 Ge1 118.04(3) . .
Ge4 Pd1 Ge1 63.48(2) . .
Ge5 Pd1 Ge9 65.61(3) . .
Ge2 Pd1 Ge9 119.70(3) . .
Ge3 Pd1 Ge9 67.58(3) . .
Ge6 Pd1 Ge9 63.67(2) . .
Ge8 Pd1 Ge9 117.10(3) . .
Ge4 Pd1 Ge9 176.65(3) . .
Ge1 Pd1 Ge9 117.25(3) . .
Ge5 Pd1 Ge7 176.93(3) . .
Ge2 Pd1 Ge7 118.98(3) . .
Ge3 Pd1 Ge7 118.67(3) . .
Ge6 Pd1 Ge7 63.52(3) . .
Ge8 Pd1 Ge7 114.12(3) . .
Ge4 Pd1 Ge7 64.81(3) . .
Ge1 Pd1 Ge7 68.33(3) . .
Ge9 Pd1 Ge7 112.18(3) . .
Ge5 Pd1 Pd1 105.96(3) . 3_556
Ge2 Pd1 Pd1 147.41(3) . 3_556
Ge3 Pd1 Pd1 144.76(3) . 3_556
Ge6 Pd1 Pd1 98.07(3) . 3_556
Ge8 Pd1 Pd1 79.76(3) . 3_556
Ge4 Pd1 Pd1 100.00(3) . 3_556
Ge1 Pd1 Pd1 139.54(3) . 3_556
Ge9 Pd1 Pd1 77.34(2) . 3_556
Ge7 Pd1 Pd1 71.23(2) . 3_556
Pd1 Ge1 Ge2 58.98(2) . .
Pd1 Ge1 Ge3 59.04(2) . .
Ge2 Ge1 Ge3 59.90(3) . .
Pd1 Ge1 Ge6 58.47(2) . .
Ge2 Ge1 Ge6 109.08(3) . .
Ge3 Ge1 Ge6 61.53(3) . .
Pd1 Ge1 Ge4 58.08(2) . .
Ge2 Ge1 Ge4 61.06(3) . .
Ge3 Ge1 Ge4 108.63(4) . .
Ge6 Ge1 Ge4 107.15(3) . .
Pd1 Ge2 Ge1 60.08(3) . .
Pd1 Ge2 Ge3 59.53(2) . .
Ge1 Ge2 Ge3 60.29(3) . .
Pd1 Ge2 Ge4 58.53(2) . .
Ge1 Ge2 Ge4 61.43(3) . .
Ge3 Ge2 Ge4 109.22(4) . .
Pd1 Ge2 Ge5 57.98(2) . .
Ge1 Ge2 Ge5 108.75(3) . .
Ge3 Ge2 Ge5 60.22(3) . .
Ge4 Ge2 Ge5 108.07(3) . .
Pd1 Ge2 Ge8 56.42(2) . .
Ge1 Ge2 Ge8 107.91(3) . .
Ge3 Ge2 Ge8 107.95(3) . .
Ge4 Ge2 Ge8 58.69(3) . .
Ge5 Ge2 Ge8 60.19(3) . .
Pd1 Ge3 Ge2 59.20(3) . .
Pd1 Ge3 Ge1 59.81(3) . .
Ge2 Ge3 Ge1 59.81(3) . .
Pd1 Ge3 Ge5 58.41(2) . .
Ge2 Ge3 Ge5 61.76(3) . .
Ge1 Ge3 Ge5 109.60(3) . .
Pd1 Ge3 Ge6 58.31(2) . .
Ge2 Ge3 Ge6 108.12(4) . .
Ge1 Ge3 Ge6 60.41(3) . .
Ge5 Ge3 Ge6 108.02(3) . .
Pd1 Ge3 Ge9 56.68(2) . .
Ge2 Ge3 Ge9 108.64(3) . .
Ge1 Ge3 Ge9 107.24(3) . .
Ge5 Ge3 Ge9 60.36(3) . .
Ge6 Ge3 Ge9 58.38(3) . .
Pd1 Ge4 Ge9 79.84(3) . 3_556
Pd1 Ge4 Ge2 57.85(3) . .
Ge9 Ge4 Ge2 127.87(3) 3_556 .
Pd1 Ge4 Ge1 58.44(2) . .
Ge9 Ge4 Ge1 125.19(3) 3_556 .
Ge2 Ge4 Ge1 57.51(3) . .
Pd1 Ge4 Ge8 57.98(2) . .
Ge9 Ge4 Ge8 68.85(3) 3_556 .
Ge2 Ge4 Ge8 63.52(3) . .
Ge1 Ge4 Ge8 108.67(3) . .
Pd1 Ge4 Ge7 57.97(2) . .
Ge9 Ge4 Ge7 64.05(3) 3_556 .
Ge2 Ge4 Ge7 108.31(3) . .
Ge1 Ge4 Ge7 64.05(3) . .
Ge8 Ge4 Ge7 104.14(3) . .
Pd1 Ge5 Ge7 74.06(3) . 3_556
Pd1 Ge5 Ge3 58.73(2) . .
Ge7 Ge5 Ge3 122.13(4) 3_556 .
Pd1 Ge5 Ge2 57.99(2) . .
Ge7 Ge5 Ge2 121.71(4) 3_556 .
Ge3 Ge5 Ge2 58.02(3) . .
Pd1 Ge5 Ge9 57.84(2) . .
Ge7 Ge5 Ge9 63.96(3) 3_556 .
Ge3 Ge5 Ge9 63.35(3) . .
Ge2 Ge5 Ge9 108.09(3) . .
Pd1 Ge5 Ge8 57.30(2) . .
Ge7 Ge5 Ge8 64.45(3) 3_556 .
Ge3 Ge5 Ge8 108.13(3) . .
Ge2 Ge5 Ge8 62.59(3) . .
Ge9 Ge5 Ge8 104.21(3) . .
Pd1 Ge6 Ge8 81.58(3) . 3_556
Pd1 Ge6 Ge1 58.84(2) . .
Ge8 Ge6 Ge1 127.44(3) 3_556 .
Pd1 Ge6 Ge3 57.95(3) . .
Ge8 Ge6 Ge3 128.53(3) 3_556 .
Ge1 Ge6 Ge3 58.05(3) . .
Pd1 Ge6 Ge7 58.63(2) . .
Ge8 Ge6 Ge7 65.03(3) 3_556 .
Ge1 Ge6 Ge7 65.12(3) . .
Ge3 Ge6 Ge7 109.51(3) . .
Pd1 Ge6 Ge9 58.49(2) . .
Ge8 Ge6 Ge9 68.59(3) 3_556 .
Ge1 Ge6 Ge9 109.59(3) . .
Ge3 Ge6 Ge9 63.65(3) . .
Ge7 Ge6 Ge9 104.47(3) . .
Pd1 Ge7 Ge5 108.73(3) . 3_556
Pd1 Ge7 Ge6 57.86(2) . .
Ge5 Ge7 Ge6 117.12(3) 3_556 .
Pd1 Ge7 Ge4 57.22(2) . .
Ge5 Ge7 Ge4 116.50(3) 3_556 .
Ge6 Ge7 Ge4 104.52(3) . .
Pd1 Ge7 Ge9 75.45(3) . 3_556
Ge5 Ge7 Ge9 60.45(3) 3_556 3_556
Ge6 Ge7 Ge9 130.25(3) . 3_556
Ge4 Ge7 Ge9 56.08(3) . 3_556
Pd1 Ge8 Ge6 100.55(3) . 3_556
Pd1 Ge8 Ge4 57.97(2) . .
Ge6 Ge8 Ge4 110.82(4) 3_556 .
Pd1 Ge8 Ge5 56.64(2) . .
Ge6 Ge8 Ge5 113.39(3) 3_556 .
Ge4 Ge8 Ge5 104.89(3) . .
Pd1 Ge8 Ge2 55.79(2) . .
Ge6 Ge8 Ge2 156.30(3) 3_556 .
Ge4 Ge8 Ge2 57.79(3) . .
Ge5 Ge8 Ge2 57.22(3) . .
Pd1 Ge9 Ge4 102.74(3) . 3_556
Pd1 Ge9 Ge6 57.84(2) . .
Ge4 Ge9 Ge6 111.71(4) 3_556 .
Pd1 Ge9 Ge5 56.55(2) . .
Ge4 Ge9 Ge5 115.44(3) 3_556 .
Ge6 Ge9 Ge5 104.32(3) . .
Pd1 Ge9 Ge3 55.74(2) . .
Ge4 Ge9 Ge3 158.44(3) 3_556 .
Ge6 Ge9 Ge3 57.96(3) . .
Ge5 Ge9 Ge3 56.29(3) . .
Pd1 Ge9 Ge7 69.60(2) . 3_556
Ge4 Ge9 Ge7 59.87(3) 3_556 3_556
Ge6 Ge9 Ge7 123.57(3) . 3_556
Ge5 Ge9 Ge7 55.59(3) . 3_556
Ge3 Ge9 Ge7 108.02(3) . 3_556
O14 K1 O15 123.29(17) . .
O14 K1 O16 103.88(17) . .
O15 K1 O16 59.51(15) . .
O14 K1 O11 144.33(15) . .
O15 K1 O11 89.13(15) . .
O16 K1 O11 105.76(16) . .
O14 K1 O12 99.06(15) . .
O15 K1 O12 132.08(16) . .
O16 K1 O12 91.68(16) . .
O11 K1 O12 60.89(13) . .
O14 K1 O13 59.66(15) . .
O15 K1 O13 103.16(15) . .
O16 K1 O13 146.66(17) . .
O11 K1 O13 101.88(14) . .
O12 K1 O13 118.24(14) . .
O14 K1 N12 61.08(16) . .
O15 K1 N12 118.52(16) . .
O16 K1 N12 60.60(16) . .
O11 K1 N12 119.40(16) . .
O12 K1 N12 61.04(15) . .
O13 K1 N12 119.48(16) . .
O14 K1 N11 118.33(17) . .
O15 K1 N11 61.45(15) . .
O16 K1 N11 119.53(16) . .
O11 K1 N11 61.25(15) . .
O12 K1 N11 119.52(15) . .
O13 K1 N11 60.02(15) . .
N12 K1 N11 179.34(18) . .
C107 N11 C101 109.1(6) . .
C107 N11 C113 109.2(6) . .
C101 N11 C113 111.7(5) . .
C107 N11 K1 111.5(4) . .
C101 N11 K1 110.5(4) . .
C113 N11 K1 104.8(4) . .
C106 N12 C112 111.9(6) . .
C106 N12 C118 111.0(6) . .
C112 N12 C118 108.9(6) . .
C106 N12 K1 107.3(4) . .
C112 N12 K1 107.1(4) . .
C118 N12 K1 110.6(4) . .
C102 O11 C103 111.2(5) . .
C102 O11 K1 115.3(4) . .
C103 O11 K1 114.1(3) . .
C104 O12 C105 110.6(5) . .
C104 O12 K1 111.2(4) . .
C105 O12 K1 119.1(4) . .
C108 O13 C109 111.2(6) . .
C108 O13 K1 118.0(4) . .
C109 O13 K1 112.6(4) . .
C111 O14 C110 112.5(6) . .
C111 O14 K1 121.7(4) . .
C110 O14 K1 118.7(4) . .
C114 O15 C115 112.1(5) . .
C114 O15 K1 120.3(4) . .
C115 O15 K1 113.5(4) . .
C116 O16 C117 112.4(6) . .
C116 O16 K1 117.2(5) . .
C117 O16 K1 117.2(4) . .
N11 C101 C102 113.0(5) . .
N11 C101 H10A 109.0 . .
C102 C101 H10A 109.0 . .
N11 C101 H10B 109.0 . .
C102 C101 H10B 109.0 . .
H10A C101 H10B 107.8 . .
O11 C102 C101 110.1(5) . .
O11 C102 H10G 109.6 . .
C101 C102 H10G 109.6 . .
O11 C102 H10H 109.6 . .
C101 C102 H10H 109.6 . .
H10G C102 H10H 108.2 . .
O11 C103 C104 110.1(5) . .
O11 C103 H10M 109.6 . .
C104 C103 H10M 109.6 . .
O11 C103 H10N 109.6 . .
C104 C103 H10N 109.6 . .
H10M C103 H10N 108.1 . .
O12 C104 C103 109.0(6) . .
O12 C104 H10O 109.9 . .
C103 C104 H10O 109.9 . .
O12 C104 H10P 109.9 . .
C103 C104 H10P 109.9 . .
H10O C104 H10P 108.3 . .
O12 C105 C106 109.7(6) . .
O12 C105 H10I 109.7 . .
C106 C105 H10I 109.7 . .
O12 C105 H10J 109.7 . .
C106 C105 H10J 109.7 . .
H10I C105 H10J 108.2 . .
N12 C106 C105 114.7(6) . .
N12 C106 H10C 108.6 . .
C105 C106 H10C 108.6 . .
N12 C106 H10D 108.6 . .
C105 C106 H10D 108.6 . .
H10C C106 H10D 107.6 . .
N11 C107 C108 113.5(6) . .
N11 C107 H10K 108.9 . .
C108 C107 H10K 108.9 . .
N11 C107 H10L 108.9 . .
C108 C107 H10L 108.9 . .
H10K C107 H10L 107.7 . .
O13 C108 C107 110.5(6) . .
O13 C108 H10Q 109.6 . .
C107 C108 H10Q 109.6 . .
O13 C108 H10R 109.6 . .
C107 C108 H10R 109.6 . .
H10Q C108 H10R 108.1 . .
O13 C109 C110 110.4(7) . .
O13 C109 H10E 109.6 . .
C110 C109 H10E 109.6 . .
O13 C109 H10F 109.6 . .
C110 C109 H10F 109.6 . .
H10E C109 H10F 108.1 . .
O14 C110 C109 111.1(6) . .
O14 C110 H11O 109.4 . .
C109 C110 H11O 109.4 . .
O14 C110 H11P 109.4 . .
C109 C110 H11P 109.4 . .
H11O C110 H11P 108.0 . .
O14 C111 C112 110.1(6) . .
O14 C111 H11A 109.6 . .
C112 C111 H11A 109.6 . .
O14 C111 H11B 109.6 . .
C112 C111 H11B 109.6 . .
H11A C111 H11B 108.2 . .
N12 C112 C111 114.3(6) . .
N12 C112 H11K 108.7 . .
C111 C112 H11K 108.7 . .
N12 C112 H11L 108.7 . .
C111 C112 H11L 108.7 . .
H11K C112 H11L 107.6 . .
N11 C113 C114 114.2(6) . .
N11 C113 H11E 108.7 . .
C114 C113 H11E 108.7 . .
N11 C113 H11F 108.7 . .
C114 C113 H11F 108.7 . .
H11E C113 H11F 107.6 . .
O15 C114 C113 110.0(6) . .
O15 C114 H11C 109.7 . .
C113 C114 H11C 109.7 . .
O15 C114 H11D 109.7 . .
C113 C114 H11D 109.7 . .
H11C C114 H11D 108.2 . .
O15 C115 C116 109.1(6) . .
O15 C115 H11Q 109.9 . .
C116 C115 H11Q 109.9 . .
O15 C115 H11R 109.9 . .
C116 C115 H11R 109.9 . .
H11Q C115 H11R 108.3 . .
O16 C116 C115 111.3(7) . .
O16 C116 H11I 109.4 . .
C115 C116 H11I 109.4 . .
O16 C116 H11J 109.4 . .
C115 C116 H11J 109.4 . .
H11I C116 H11J 108.0 . .
O16 C117 C118 108.1(6) . .
O16 C117 H11M 110.1 . .
C118 C117 H11M 110.1 . .
O16 C117 H11N 110.1 . .
C118 C117 H11N 110.1 . .
H11M C117 H11N 108.4 . .
N12 C118 C117 114.1(6) . .
N12 C118 H11G 108.7 . .
C117 C118 H11G 108.7 . .
N12 C118 H11H 108.7 . .
C117 C118 H11H 108.7 . .
H11G C118 H11H 107.6 . .
O22 K2 O25 114.47(14) . .
O22 K2 O23 141.99(13) . .
O25 K2 O23 98.66(14) . .
O22 K2 O24 99.01(13) . .
O25 K2 O24 141.52(14) . .
O23 K2 O24 59.66(13) . .
O22 K2 O21 59.81(14) . .
O25 K2 O21 97.19(14) . .
O23 K2 O21 99.56(14) . .
O24 K2 O21 116.51(13) . .
O22 K2 O26 98.37(14) . .
O25 K2 O26 59.93(14) . .
O23 K2 O26 114.71(14) . .
O24 K2 O26 98.32(13) . .
O21 K2 O26 140.40(14) . .
O22 K2 N21 118.78(15) . .
O25 K2 N21 61.38(15) . .
O23 K2 N21 61.06(14) . .
O24 K2 N21 118.72(15) . .
O21 K2 N21 60.56(15) . .
O26 K2 N21 119.30(15) . .
O22 K2 N22 61.40(14) . .
O25 K2 N22 118.38(15) . .
O23 K2 N22 118.95(15) . .
O24 K2 N22 61.37(14) . .
O21 K2 N22 119.67(15) . .
O26 K2 N22 60.43(14) . .
N21 K2 N22 179.72(17) . .
C207 N21 C213 110.1(6) . .
C207 N21 C201 111.5(6) . .
C213 N21 C201 110.1(6) . .
C207 N21 K2 108.3(4) . .
C213 N21 K2 107.7(4) . .
C201 N21 K2 109.1(4) . .
C218 N22 C206 109.8(5) . .
C218 N22 C212 110.5(5) . .
C206 N22 C212 110.2(5) . .
C218 N22 K2 109.9(4) . .
C206 N22 K2 107.6(4) . .
C212 N22 K2 108.9(4) . .
C203 O21 C202 111.6(5) . .
C203 O21 K2 113.6(4) . .
C202 O21 K2 119.3(4) . .
C205 O22 C204 111.9(5) . .
C205 O22 K2 118.9(4) . .
C204 O22 K2 118.3(4) . .
C208 O23 C209 110.6(5) . .
C208 O23 K2 119.2(4) . .
C209 O23 K2 117.2(4) . .
C211 O24 C210 110.7(5) . .
C211 O24 K2 117.1(4) . .
C210 O24 K2 114.6(4) . .
C214 O25 C215 110.4(5) . .
C214 O25 K2 120.0(4) . .
C215 O25 K2 116.4(4) . .
C217 O26 C216 111.1(5) . .
C217 O26 K2 118.4(4) . .
C216 O26 K2 114.4(4) . .
N21 C201 C202 115.0(6) . .
N21 C201 H20G 108.5 . .
C202 C201 H20G 108.5 . .
N21 C201 H20H 108.5 . .
C202 C201 H20H 108.5 . .
H20G C201 H20H 107.5 . .
O21 C202 C201 109.7(6) . .
O21 C202 H20M 109.7 . .
C201 C202 H20M 109.7 . .
O21 C202 H20N 109.7 . .
C201 C202 H20N 109.7 . .
H20M C202 H20N 108.2 . .
O21 C203 C204 110.0(6) . .
O21 C203 H20A 109.7 . .
C204 C203 H20A 109.7 . .
O21 C203 H20B 109.7 . .
C204 C203 H20B 109.7 . .
H20A C203 H20B 108.2 . .
O22 C204 C203 109.7(5) . .
O22 C204 H20O 109.7 . .
C203 C204 H20O 109.7 . .
O22 C204 H20P 109.7 . .
C203 C204 H20P 109.7 . .
H20O C204 H20P 108.2 . .
O22 C205 C206 110.2(5) . .
O22 C205 H20C 109.6 . .
C206 C205 H20C 109.6 . .
O22 C205 H20D 109.6 . .
C206 C205 H20D 109.6 . .
H20C C205 H20D 108.1 . .
N22 C206 C205 114.4(5) . .
N22 C206 H20I 108.7 . .
C205 C206 H20I 108.7 . .
N22 C206 H20J 108.7 . .
C205 C206 H20J 108.7 . .
H20I C206 H20J 107.6 . .
N21 C207 C208 114.1(6) . .
N21 C207 H20K 108.7 . .
C208 C207 H20K 108.7 . .
N21 C207 H20L 108.7 . .
C208 C207 H20L 108.7 . .
H20K C207 H20L 107.6 . .
O23 C208 C207 109.7(6) . .
O23 C208 H20Q 109.7 . .
C207 C208 H20Q 109.7 . .
O23 C208 H20R 109.7 . .
C207 C208 H20R 109.7 . .
H20Q C208 H20R 108.2 . .
O23 C209 C210 109.4(5) . .
O23 C209 H20E 109.8 . .
C210 C209 H20E 109.8 . .
O23 C209 H20F 109.8 . .
C210 C209 H20F 109.8 . .
H20E C209 H20F 108.2 . .
O24 C210 C209 110.6(6) . .
O24 C210 H21C 109.5 . .
C209 C210 H21C 109.5 . .
O24 C210 H21D 109.5 . .
C209 C210 H21D 109.5 . .
H21C C210 H21D 108.1 . .
O24 C211 C212 111.7(5) . .
O24 C211 H21G 109.3 . .
C212 C211 H21G 109.3 . .
O24 C211 H21H 109.3 . .
C212 C211 H21H 109.3 . .
H21G C211 H21H 107.9 . .
N22 C212 C211 113.0(6) . .
N22 C212 H21Q 109.0 . .
C211 C212 H21Q 109.0 . .
N22 C212 H21R 109.0 . .
C211 C212 H21R 109.0 . .
H21Q C212 H21R 107.8 . .
N21 C213 C214 115.5(6) . .
N21 C213 H21A 108.4 . .
C214 C213 H21A 108.4 . .
N21 C213 H21B 108.4 . .
C214 C213 H21B 108.4 . .
H21A C213 H21B 107.5 . .
O25 C214 C213 109.5(6) . .
O25 C214 H21E 109.8 . .
C213 C214 H21E 109.8 . .
O25 C214 H21F 109.8 . .
C213 C214 H21F 109.8 . .
H21E C214 H21F 108.2 . .
O25 C215 C216 111.4(6) . .
O25 C215 H21M 109.4 . .
C216 C215 H21M 109.4 . .
O25 C215 H21N 109.4 . .
C216 C215 H21N 109.4 . .
H21M C215 H21N 108.0 . .
O26 C216 C215 110.0(6) . .
O26 C216 H21K 109.7 . .
C215 C216 H21K 109.7 . .
O26 C216 H21L 109.7 . .
C215 C216 H21L 109.7 . .
H21K C216 H21L 108.2 . .
O26 C217 C218 110.3(6) . .
O26 C217 H21I 109.6 . .
C218 C217 H21I 109.6 . .
O26 C217 H21J 109.6 . .
C218 C217 H21J 109.6 . .
H21I C217 H21J 108.1 . .
N22 C218 C217 115.3(6) . .
N22 C218 H21O 108.5 . .
C217 C218 H21O 108.5 . .
N22 C218 H21P 108.5 . .
C217 C218 H21P 108.5 . .
H21O C218 H21P 107.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C1 C2 C3 117.1(15) . .
C1 C2 C7 122.9(15) . .
C3 C2 C7 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 Ge5 2.6046(9) .
Pd1 Ge2 2.6049(9) .
Pd1 Ge3 2.6137(9) .
Pd1 Ge6 2.6242(9) .
Pd1 Ge8 2.6243(8) .
Pd1 Ge4 2.6243(9) .
Pd1 Ge1 2.6345(9) .
Pd1 Ge9 2.6425(9) .
Pd1 Ge7 2.6461(9) .
Pd1 Pd1 2.8311(10) 3_556
Ge1 Ge2 2.6568(12) .
Ge1 Ge3 2.6695(12) .
Ge1 Ge6 2.7357(11) .
Ge1 Ge4 2.7664(10) .
Ge2 Ge3 2.6592(11) .
Ge2 Ge4 2.7565(11) .
Ge2 Ge5 2.7620(11) .
Ge2 Ge8 2.9161(12) .
Ge3 Ge5 2.7212(11) .
Ge3 Ge6 2.7656(12) .
Ge3 Ge9 2.9235(11) .
Ge4 Ge9 2.7096(11) 3_556
Ge4 Ge8 2.7833(10) .
Ge4 Ge7 2.8244(11) .
Ge5 Ge7 2.6964(11) 3_556
Ge5 Ge9 2.8431(11) .
Ge5 Ge8 2.8504(11) .
Ge6 Ge8 2.7338(11) 3_556
Ge6 Ge7 2.7740(11) .
Ge6 Ge9 2.7782(10) .
Ge7 Ge5 2.6964(11) 3_556
Ge7 Ge9 2.9363(10) 3_556
Ge8 Ge6 2.7338(11) 3_556
Ge9 Ge4 2.7096(11) 3_556
Ge9 Ge7 2.9363(10) 3_556
K1 O14 2.747(5) .
K1 O15 2.788(5) .
K1 O16 2.817(5) .
K1 O11 2.820(5) .
K1 O12 2.824(5) .
K1 O13 2.872(5) .
K1 N12 2.951(6) .
K1 N11 2.953(5) .
N11 C107 1.465(9) .
N11 C101 1.471(9) .
N11 C113 1.473(9) .
N12 C106 1.459(9) .
N12 C112 1.460(10) .
N12 C118 1.469(10) .
O11 C102 1.424(8) .
O11 C103 1.438(8) .
O12 C104 1.414(8) .
O12 C105 1.434(8) .
O13 C108 1.403(9) .
O13 C109 1.427(8) .
O14 C111 1.409(9) .
O14 C110 1.423(9) .
O15 C114 1.408(8) .
O15 C115 1.410(9) .
O16 C116 1.384(10) .
O16 C117 1.439(9) .
C101 C102 1.509(10) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 H10G 0.9900 .
C102 H10H 0.9900 .
C103 C104 1.483(10) .
C103 H10M 0.9900 .
C103 H10N 0.9900 .
C104 H10O 0.9900 .
C104 H10P 0.9900 .
C105 C106 1.497(10) .
C105 H10I 0.9900 .
C105 H10J 0.9900 .
C106 H10C 0.9900 .
C106 H10D 0.9900 .
C107 C108 1.510(11) .
C107 H10K 0.9900 .
C107 H10L 0.9900 .
C108 H10Q 0.9900 .
C108 H10R 0.9900 .
C109 C110 1.445(12) .
C109 H10E 0.9900 .
C109 H10F 0.9900 .
C110 H11O 0.9900 .
C110 H11P 0.9900 .
C111 C112 1.506(12) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 H11K 0.9900 .
C112 H11L 0.9900 .
C113 C114 1.509(11) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C114 H11C 0.9900 .
C114 H11D 0.9900 .
C115 C116 1.481(11) .
C115 H11Q 0.9900 .
C115 H11R 0.9900 .
C116 H11I 0.9900 .
C116 H11J 0.9900 .
C117 C118 1.498(10) .
C117 H11M 0.9900 .
C117 H11N 0.9900 .
C118 H11G 0.9900 .
C118 H11H 0.9900 .
K2 O22 2.771(4) .
K2 O25 2.801(5) .
K2 O23 2.810(4) .
K2 O24 2.830(4) .
K2 O21 2.845(5) .
K2 O26 2.866(4) .
K2 N21 2.950(6) .
K2 N22 2.953(6) .
N21 C207 1.461(9) .
N21 C213 1.467(9) .
N21 C201 1.468(9) .
N22 C218 1.459(8) .
N22 C206 1.467(8) .
N22 C212 1.470(8) .
O21 C203 1.414(8) .
O21 C202 1.435(9) .
O22 C205 1.416(8) .
O22 C204 1.434(8) .
O23 C208 1.407(9) .
O23 C209 1.421(8) .
O24 C211 1.402(8) .
O24 C210 1.423(8) .
O25 C214 1.402(9) .
O25 C215 1.433(8) .
O26 C217 1.406(9) .
O26 C216 1.433(8) .
C201 C202 1.491(11) .
C201 H20G 0.9900 .
C201 H20H 0.9900 .
C202 H20M 0.9900 .
C202 H20N 0.9900 .
C203 C204 1.484(10) .
C203 H20A 0.9900 .
C203 H20B 0.9900 .
C204 H20O 0.9900 .
C204 H20P 0.9900 .
C205 C206 1.487(10) .
C205 H20C 0.9900 .
C205 H20D 0.9900 .
C206 H20I 0.9900 .
C206 H20J 0.9900 .
C207 C208 1.518(10) .
C207 H20K 0.9900 .
C207 H20L 0.9900 .
C208 H20Q 0.9900 .
C208 H20R 0.9900 .
C209 C210 1.481(10) .
C209 H20E 0.9900 .
C209 H20F 0.9900 .
C210 H21C 0.9900 .
C210 H21D 0.9900 .
C211 C212 1.514(10) .
C211 H21G 0.9900 .
C211 H21H 0.9900 .
C212 H21Q 0.9900 .
C212 H21R 0.9900 .
C213 C214 1.520(11) .
C213 H21A 0.9900 .
C213 H21B 0.9900 .
C214 H21E 0.9900 .
C214 H21F 0.9900 .
C215 C216 1.469(11) .
C215 H21M 0.9900 .
C215 H21N 0.9900 .
C216 H21K 0.9900 .
C216 H21L 0.9900 .
C217 C218 1.501(10) .
C217 H21I 0.9900 .
C217 H21J 0.9900 .
C218 H21O 0.9900 .
C218 H21P 0.9900 .
C1 C2 1.37(2) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 C7 1.3900 .
C6 H6 0.9500 .
C7 H7 0.9500 .
