#------------------------------------------------------------------------------
#$Date: 2017-11-17 10:26:50 +0200 (Fri, 17 Nov 2017) $
#$Revision: 203258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548075.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_1548075
loop_
_publ_author_name
'Stefan Mitzinger'
'Lies Broeckaert'
'Werner Massa'
'Florian Weigend'
'Stefanie Dehnen'
_publ_section_title
;
 Understanding of multimetallic cluster growth
;
_journal_name_full               'Nature Communications'
_journal_page_first              10480
_journal_paper_doi               10.1038/ncomms10480
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         '2(C18 H36 K N2 O6), Ge2 As2, C2 H8 N2'
_chemical_formula_sum            'C38 H80 As2 Ge2 K2 N6 O12'
_chemical_formula_weight         1186.30
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                118.021(3)
_cell_angle_beta                 108.361(4)
_cell_angle_gamma                96.476(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9738(4)
_cell_length_b                   11.9313(4)
_cell_length_c                   12.6146(6)
_cell_measurement_reflns_used    33244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.675
_cell_volume                     1315.07(12)
_computing_cell_refinement       'XAREA 1.66 (Stoe 2013)'
_computing_data_collection       'XAREA 1.66 (Stoe 2013)'
_computing_data_reduction        'XAREA 1.66 (Stoe 2013)'
_computing_molecular_graphics    'DIAMOND 3.2i (Brandenburg 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR 2011 (Burla et al. 2011)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'IPDS2/T (Stoe)'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23683
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.815
_diffrn_reflns_theta_min         2.678
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.608
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Coppens et al. (1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.693(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         10275
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                9372
_reflns_number_total             10275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms10480-s2.cif
_cod_data_source_block           shelx-1
_cod_original_cell_volume        1315.07(10)
_cod_database_code               1548075
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge -0.02640(6) 0.53957(6) 0.51814(6) 0.04350(18) Uani 0.5 1 d . . P . .
As1 As -0.02640(6) 0.53957(6) 0.51814(6) 0.04350(18) Uani 0.5 1 d . . P . .
Ge2 Ge 0.13973(7) 0.62698(8) 0.74422(7) 0.0517(2) Uani 0.5 1 d . . P . .
As2 As 0.13973(7) 0.62698(8) 0.74422(7) 0.0517(2) Uani 0.5 1 d . . P . .
Ge3 Ge -0.09258(7) 0.45899(8) 0.64898(8) 0.0531(2) Uani 0.5 1 d . . P . .
As3 As -0.09258(7) 0.45899(8) 0.64898(8) 0.0531(2) Uani 0.5 1 d . . P . .
Ge4 Ge -0.07729(8) 0.69315(7) 0.70277(7) 0.0542(2) Uani 0.5 1 d . . P . .
As4 As -0.07729(8) 0.69315(7) 0.70277(7) 0.0542(2) Uani 0.5 1 d . . P . .
K_1 K 0.21895(11) 0.96355(11) 0.39084(11) 0.0300(2) Uani 1 1 d . . . . .
N1_1 N -0.0761(5) 0.8861(6) 0.3070(6) 0.0386(11) Uani 1 1 d . . . . .
N2_1 N 0.5158(5) 1.0407(7) 0.4742(6) 0.0455(13) Uani 1 1 d . . . . .
C1_1 C -0.1310(6) 0.9660(8) 0.2557(7) 0.0457(15) Uani 1 1 d . . . . .
H1A_1 H -0.2267 0.9516 0.2418 0.055 Uiso 1 1 calc R U . . .
H1B_1 H -0.1289 0.9328 0.1683 0.055 Uiso 1 1 calc R U . . .
C2_1 C -0.0588(6) 1.1118(8) 0.3416(7) 0.0440(15) Uani 1 1 d . . . . .
H2A_1 H -0.1051 1.1584 0.3020 0.053 Uiso 1 1 calc R U . . .
H2B_1 H -0.0598 1.1471 0.4297 0.053 Uiso 1 1 calc R U . . .
O1_1 O 0.0776(4) 1.1362(4) 0.3555(4) 0.0357(9) Uani 1 1 d . . . . .
C3_1 C 0.1523(8) 1.2749(7) 0.4444(7) 0.0449(15) Uani 1 1 d . . . . .
H3A_1 H 0.1641 1.3031 0.5353 0.054 Uiso 1 1 calc R U . . .
H3B_1 H 0.1027 1.3285 0.4179 0.054 Uiso 1 1 calc R U . . .
C4_1 C 0.2861(8) 1.2970(7) 0.4403(8) 0.0497(17) Uani 1 1 d . . . . .
H4A_1 H 0.2735 1.2654 0.3485 0.060 Uiso 1 1 calc R U . . .
H4B_1 H 0.3363 1.3937 0.4964 0.060 Uiso 1 1 calc R U . . .
O2_1 O 0.3617(5) 1.2275(5) 0.4862(5) 0.0481(11) Uani 1 1 d . . . . .
C5_1 C 0.4926(8) 1.2526(9) 0.4876(10) 0.060(2) Uani 1 1 d . . . . .
H5A_1 H 0.5390 1.3500 0.5396 0.072 Uiso 1 1 calc R U . . .
H5B_1 H 0.4846 1.2156 0.3962 0.072 Uiso 1 1 calc R U . . .
C6_1 C 0.5731(7) 1.1869(9) 0.5492(10) 0.062(2) Uani 1 1 d . . . . .
H6A_1 H 0.6663 1.2100 0.5568 0.074 Uiso 1 1 calc R U . . .
H6B_1 H 0.5785 1.2239 0.6397 0.074 Uiso 1 1 calc R U . . .
C7_1 C -0.1034(6) 0.9114(8) 0.4207(7) 0.0425(14) Uani 1 1 d . . . . .
H7A_1 H -0.2002 0.8663 0.3891 0.051 Uiso 1 1 calc R U . . .
H7B_1 H -0.0862 1.0086 0.4781 0.051 Uiso 1 1 calc R U . . .
C8_1 C -0.0206(6) 0.8650(7) 0.5018(7) 0.0407(14) Uani 1 1 d . . . . .
H8A_1 H -0.0500 0.8782 0.5724 0.049 Uiso 1 1 calc R U . . .
H8B_1 H -0.0342 0.7685 0.4451 0.049 Uiso 1 1 calc R U . . .
O3_1 O 0.1194(4) 0.9385(4) 0.5599(4) 0.0354(9) Uani 1 1 d . . . . .
C9_1 C 0.1980(6) 0.9073(7) 0.6500(6) 0.0395(13) Uani 1 1 d . . . . .
H9A_1 H 0.1880 0.8107 0.6029 0.047 Uiso 1 1 calc R U . . .
H9B_1 H 0.1663 0.9286 0.7205 0.047 Uiso 1 1 calc R U . . .
C10_1 C 0.3433(7) 0.9872(7) 0.7097(6) 0.0400(13) Uani 1 1 d . . . . .
H10A_1 H 0.3531 1.0837 0.7569 0.048 Uiso 1 1 calc R U . . .
H10B_1 H 0.3984 0.9682 0.7746 0.048 Uiso 1 1 calc R U . . .
O4_1 O 0.3903(4) 0.9540(5) 0.6088(4) 0.0361(9) Uani 1 1 d . . . . .
C11_1 C 0.5316(6) 1.0178(8) 0.6653(7) 0.0463(15) Uani 1 1 d . . . . .
H11A_1 H 0.5806 0.9845 0.7192 0.056 Uiso 1 1 calc R U . . .
H11B_1 H 0.5523 1.1155 0.7239 0.056 Uiso 1 1 calc R U . . .
C12_1 C 0.5769(6) 0.9885(9) 0.5552(8) 0.0490(17) Uani 1 1 d . . . . .
H12A_1 H 0.6764 1.0274 0.5951 0.059 Uiso 1 1 calc R U . . .
H12B_1 H 0.5544 0.8906 0.4971 0.059 Uiso 1 1 calc R U . . .
C13_1 C -0.1373(7) 0.7427(8) 0.2018(8) 0.0510(17) Uani 1 1 d . . . . .
H13A_1 H -0.2365 0.7227 0.1611 0.061 Uiso 1 1 calc R U . . .
H13B_1 H -0.1184 0.6897 0.2428 0.061 Uiso 1 1 calc R U . . .
C14_1 C -0.0878(8) 0.6977(8) 0.0938(7) 0.0550(18) Uani 1 1 d . . . . .
H14A_1 H -0.1392 0.6031 0.0232 0.066 Uiso 1 1 calc R U . . .
H14B_1 H -0.1016 0.7525 0.0542 0.066 Uiso 1 1 calc R U . . .
O5_1 O 0.0532(5) 0.7123(5) 0.1497(4) 0.0424(10) Uani 1 1 d . . . . .
C15_1 C 0.1027(9) 0.6702(7) 0.0488(7) 0.0548(19) Uani 1 1 d . . . . .
H15A_1 H 0.0908 0.7260 0.0104 0.066 Uiso 1 1 calc R U . . .
H15B_1 H 0.0502 0.5762 -0.0228 0.066 Uiso 1 1 calc R U . . .
C16_1 C 0.2473(10) 0.6822(8) 0.1051(8) 0.056(2) Uani 1 1 d . . . . .
H16A_1 H 0.2593 0.6246 0.1416 0.067 Uiso 1 1 calc R U . . .
H16B_1 H 0.2806 0.6525 0.0350 0.067 Uiso 1 1 calc R U . . .
O6_1 O 0.3226(5) 0.8184(5) 0.2076(5) 0.0439(11) Uani 1 1 d . . . . .
C17_1 C 0.4639(8) 0.8371(10) 0.2548(8) 0.056(2) Uani 1 1 d . . . . .
H17A_1 H 0.4905 0.8056 0.1801 0.067 Uiso 1 1 calc R U . . .
H17B_1 H 0.4863 0.7842 0.2954 0.067 Uiso 1 1 calc R U . . .
C18_1 C 0.5403(7) 0.9825(10) 0.3555(9) 0.056(2) Uani 1 1 d . . . . .
H18A_1 H 0.6381 0.9941 0.3822 0.067 Uiso 1 1 calc R U . . .
H18B_1 H 0.5169 1.0334 0.3128 0.067 Uiso 1 1 calc R U . . .
K_2 K 0.28502(11) 0.31950(11) 0.09306(11) 0.0301(2) Uani 1 1 d . . . . .
N1_2 N 0.5838(5) 0.4080(5) 0.1841(5) 0.0360(10) Uani 1 1 d . . . . .
N2_2 N -0.0155(5) 0.2297(5) 0.0015(5) 0.0366(11) Uani 1 1 d . . . . .
C1_2 C 0.6156(6) 0.3915(8) 0.0725(7) 0.0432(14) Uani 1 1 d . . . . .
H1A_2 H 0.6052 0.2962 0.0140 0.052 Uiso 1 1 calc R U . . .
H1B_2 H 0.7112 0.4434 0.1082 0.052 Uiso 1 1 calc R U . . .
C2_2 C 0.5267(6) 0.4364(7) -0.0085(7) 0.0434(14) Uani 1 1 d . . . . .
H2A_2 H 0.5282 0.5286 0.0500 0.052 Uiso 1 1 calc R U . . .
H2B_2 H 0.5600 0.4354 -0.0733 0.052 Uiso 1 1 calc R U . . .
O1_2 O 0.3926(4) 0.3471(4) -0.0758(4) 0.0357(9) Uani 1 1 d . . . . .
C3_2 C 0.3071(6) 0.3756(7) -0.1665(6) 0.0399(13) Uani 1 1 d . . . . .
H3A_2 H 0.3411 0.3630 -0.2341 0.048 Uiso 1 1 calc R U . . .
H3B_2 H 0.3080 0.4695 -0.1183 0.048 Uiso 1 1 calc R U . . .
C4_2 C 0.1663(6) 0.2838(7) -0.2321(6) 0.0386(13) Uani 1 1 d . . . . .
H4A_2 H 0.1078 0.2996 -0.2982 0.046 Uiso 1 1 calc R U . . .
H4B_2 H 0.1659 0.1898 -0.2787 0.046 Uiso 1 1 calc R U . . .
O2_2 O 0.1149(4) 0.3067(4) -0.1349(4) 0.0357(9) Uani 1 1 d . . . . .
C5_2 C -0.0242(6) 0.2301(8) -0.1989(7) 0.0432(14) Uani 1 1 d . . . . .
H5A_2 H -0.0340 0.1336 -0.2460 0.052 Uiso 1 1 calc R U . . .
H5B_2 H -0.0753 0.2504 -0.2643 0.052 Uiso 1 1 calc R U . . .
C6_2 C -0.0785(6) 0.2652(8) -0.0953(7) 0.0428(14) Uani 1 1 d . . . . .
H6A_2 H -0.0648 0.3625 -0.0473 0.051 Uiso 1 1 calc R U . . .
H6B_2 H -0.1770 0.2189 -0.1400 0.051 Uiso 1 1 calc R U . . .
C7_2 C 0.6435(6) 0.3261(7) 0.2303(7) 0.0383(13) Uani 1 1 d . . . . .
H7A_2 H 0.6471 0.3574 0.3195 0.046 Uiso 1 1 calc R U . . .
H7B_2 H 0.7374 0.3398 0.2385 0.046 Uiso 1 1 calc R U . . .
C8_2 C 0.5670(6) 0.1780(7) 0.1403(7) 0.0412(14) Uani 1 1 d . . . . .
H8A_2 H 0.5576 0.1461 0.0493 0.049 Uiso 1 1 calc R U . . .
H8B_2 H 0.6174 0.1278 0.1718 0.049 Uiso 1 1 calc R U . . .
O3_2 O 0.4373(4) 0.1554(4) 0.1405(4) 0.0349(9) Uani 1 1 d . . . . .
C9_2 C 0.3607(6) 0.0169(6) 0.0543(6) 0.0385(13) Uani 1 1 d . . . . .
H9A_2 H 0.4128 -0.0368 0.0778 0.046 Uiso 1 1 calc R U . . .
H9B_2 H 0.3420 -0.0121 -0.0383 0.046 Uiso 1 1 calc R U . . .
C10_2 C 0.2316(7) -0.0042(6) 0.0675(7) 0.0393(13) Uani 1 1 d . . . . .
H10A_2 H 0.1806 -0.1008 0.0129 0.047 Uiso 1 1 calc R U . . .
H10B_2 H 0.2502 0.0285 0.1608 0.047 Uiso 1 1 calc R U . . .
O4_2 O 0.1536(4) 0.0667(4) 0.0245(4) 0.0375(9) Uani 1 1 d . . . . .
C11_2 C 0.0206(6) 0.0332(7) 0.0163(7) 0.0407(13) Uani 1 1 d . . . . .
H11A_2 H 0.0230 0.0753 0.1061 0.049 Uiso 1 1 calc R U . . .
H11B_2 H -0.0178 -0.0648 -0.0294 0.049 Uiso 1 1 calc R U . . .
C12_2 C -0.0654(6) 0.0842(7) -0.0607(6) 0.0395(13) Uani 1 1 d . . . . .
H12A_2 H -0.0683 0.0394 -0.1508 0.047 Uiso 1 1 calc R U . . .
H12B_2 H -0.1589 0.0593 -0.0697 0.047 Uiso 1 1 calc R U . . .
C13_2 C 0.6418(6) 0.5501(7) 0.2939(7) 0.0445(15) Uani 1 1 d . . . . .
H13A_2 H 0.6259 0.6065 0.2565 0.053 Uiso 1 1 calc R U . . .
H13B_2 H 0.7408 0.5709 0.3385 0.053 Uiso 1 1 calc R U . . .
C14_2 C 0.5855(7) 0.5863(7) 0.3944(7) 0.0486(17) Uani 1 1 d . . . . .
H14A_2 H 0.5937 0.5256 0.4274 0.058 Uiso 1 1 calc R U . . .
H14B_2 H 0.6372 0.6788 0.4703 0.058 Uiso 1 1 calc R U . . .
O5_2 O 0.4464(4) 0.5759(4) 0.3368(4) 0.0391(9) Uani 1 1 d . . . . .
C15_2 C 0.3889(8) 0.6103(7) 0.4301(7) 0.0451(14) Uani 1 1 d . . . . .
H15A_2 H 0.4394 0.7031 0.5059 0.054 Uiso 1 1 calc R U . . .
H15B_2 H 0.3965 0.5503 0.4640 0.054 Uiso 1 1 calc R U . . .
C16_2 C 0.2426(8) 0.5982(7) 0.3673(7) 0.0457(15) Uani 1 1 d . . . . .
H16A_2 H 0.2045 0.6257 0.4339 0.055 Uiso 1 1 calc R U . . .
H16B_2 H 0.2340 0.6570 0.3321 0.055 Uiso 1 1 calc R U . . .
O6_2 O 0.1716(5) 0.4632(5) 0.2633(5) 0.0427(10) Uani 1 1 d . . . . .
C17_2 C 0.0294(7) 0.4444(8) 0.2062(8) 0.0470(15) Uani 1 1 d . . . . .
H17A_2 H 0.0118 0.4884 0.1556 0.056 Uiso 1 1 calc R U . . .
H17B_2 H -0.0022 0.4850 0.2771 0.056 Uiso 1 1 calc R U . . .
C18_2 C -0.0448(7) 0.2976(7) 0.1162(7) 0.0446(15) Uani 1 1 d . . . . .
H18A_2 H -0.0221 0.2549 0.1677 0.054 Uiso 1 1 calc R U . . .
H18B_2 H -0.1431 0.2848 0.0855 0.054 Uiso 1 1 calc R U . . .
N1_3 N 0.5255(7) 0.7513(9) 0.9615(7) 0.0656(19) Uani 1 1 d . . . . .
H1A_3 H 0.4996 0.8159 1.0165 0.079 Uiso 0.6667 1 calc R U P . .
H1B_3 H 0.5909 0.7322 1.0096 0.079 Uiso 0.6667 1 calc R U P . .
H1C_3 H 0.4531 0.6763 0.9017 0.079 Uiso 0.6667 1 calc R U P . .
C1_3 C 0.5785(16) 0.7988(13) 0.8912(14) 0.099(4) Uani 1 1 d D . . . .
H1D_3 H 0.6119 0.8967 0.9543 0.118 Uiso 0.43(3) 1 calc R U P A 1
H1E_3 H 0.4944 0.7827 0.8193 0.118 Uiso 0.43(3) 1 calc R U P A 1
H1F_3 H 0.6745 0.8541 0.9468 0.118 Uiso 0.57(3) 1 calc R U P A 2
H1G_3 H 0.5263 0.8532 0.8693 0.118 Uiso 0.57(3) 1 calc R U P A 2
C2A_3 C 0.674(3) 0.779(3) 0.827(3) 0.120(14) Uani 0.43(3) 1 d D U P A 1
H2G_3 H 0.7694 0.8274 0.8928 0.144 Uiso 0.43(3) 1 calc R U P A 1
H2H_3 H 0.6533 0.8046 0.7611 0.144 Uiso 0.43(3) 1 calc R U P A 1
N2A_3 N 0.643(5) 0.631(3) 0.764(6) 0.146(17) Uani 0.43(3) 1 d D U P A 1
H2A_3 H 0.6781 0.5991 0.7031 0.175 Uiso 0.286(19) 1 calc R U P A 1
H2B_3 H 0.5520 0.5921 0.7236 0.175 Uiso 0.286(19) 1 calc R U P A 1
H2C_3 H 0.6803 0.6127 0.8270 0.175 Uiso 0.286(19) 1 calc R U P A 1
C2B_3 C 0.5645(13) 0.6758(15) 0.7663(11) 0.060(5) Uani 0.57(3) 1 d D U P A 2
H2I_3 H 0.4676 0.6310 0.7051 0.072 Uiso 0.57(3) 1 calc R U P A 2
H2K_3 H 0.6107 0.7035 0.7225 0.072 Uiso 0.57(3) 1 calc R U P A 2
N2B_3 N 0.622(2) 0.5788(18) 0.7910(14) 0.076(6) Uani 0.57(3) 1 d D U P A 2
H2D_3 H 0.6027 0.5029 0.7123 0.091 Uiso 0.381(19) 1 calc R U P A 2
H2E_3 H 0.5857 0.5586 0.8378 0.091 Uiso 0.381(19) 1 calc R U P A 2
H2F_3 H 0.7134 0.6154 0.8378 0.091 Uiso 0.381(19) 1 calc R U P A 2
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'
As As 0.0499 2.0058 '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
Ge2 Ge1 Ge4 62.71(3) . .
Ge2 Ge1 Ge3 62.44(3) . .
Ge4 Ge1 Ge3 60.72(3) . .
Ge1 Ge2 Ge4 58.99(3) . .
Ge1 Ge2 Ge3 59.62(3) . .
Ge4 Ge2 Ge3 58.64(3) . .
Ge1 Ge3 Ge4 59.13(3) . .
Ge1 Ge3 Ge2 57.94(3) . .
Ge4 Ge3 Ge2 60.61(3) . .
Ge1 Ge4 Ge3 60.15(3) . .
Ge1 Ge4 Ge2 58.30(3) . .
Ge3 Ge4 Ge2 60.75(3) . .
O3_1 K_1 O2_1 114.49(15) . .
O3_1 K_1 O6_1 139.19(14) . .
O2_1 K_1 O6_1 100.44(16) . .
O3_1 K_1 O1_1 96.58(12) . .
O2_1 K_1 O1_1 59.81(13) . .
O6_1 K_1 O1_1 119.77(13) . .
O3_1 K_1 O4_1 59.42(12) . .
O2_1 K_1 O4_1 95.87(14) . .
O6_1 K_1 O4_1 98.10(13) . .
O1_1 K_1 O4_1 136.91(13) . .
O3_1 K_1 O5_1 99.18(14) . .
O2_1 K_1 O5_1 141.97(15) . .
O6_1 K_1 O5_1 58.70(14) . .
O1_1 K_1 O5_1 100.81(13) . .
O4_1 K_1 O5_1 117.06(14) . .
O3_1 K_1 N1_1 61.61(14) . .
O2_1 K_1 N1_1 119.55(15) . .
O6_1 K_1 N1_1 118.64(16) . .
O1_1 K_1 N1_1 61.04(14) . .
O4_1 K_1 N1_1 119.59(15) . .
O5_1 K_1 N1_1 61.28(15) . .
O3_1 K_1 N2_1 118.55(15) . .
O2_1 K_1 N2_1 60.56(16) . .
O6_1 K_1 N2_1 61.15(17) . .
O1_1 K_1 N2_1 119.02(15) . .
O4_1 K_1 N2_1 60.53(14) . .
O5_1 K_1 N2_1 118.51(17) . .
N1_1 K_1 N2_1 179.8(2) . .
C7_1 N1_1 C1_1 110.5(5) . .
C7_1 N1_1 C13_1 109.9(6) . .
C1_1 N1_1 C13_1 109.6(6) . .
C7_1 N1_1 K_1 108.8(3) . .
C1_1 N1_1 K_1 108.4(4) . .
C13_1 N1_1 K_1 109.5(4) . .
C18_1 N2_1 C12_1 109.8(6) . .
C18_1 N2_1 C6_1 109.4(7) . .
C12_1 N2_1 C6_1 110.4(6) . .
C18_1 N2_1 K_1 107.9(4) . .
C12_1 N2_1 K_1 109.3(4) . .
C6_1 N2_1 K_1 110.0(4) . .
N1_1 C1_1 C2_1 115.1(5) . .
N1_1 C1_1 H1A_1 108.5 . .
C2_1 C1_1 H1A_1 108.5 . .
N1_1 C1_1 H1B_1 108.5 . .
C2_1 C1_1 H1B_1 108.5 . .
H1A_1 C1_1 H1B_1 107.5 . .
O1_1 C2_1 C1_1 109.7(5) . .
O1_1 C2_1 H2A_1 109.7 . .
C1_1 C2_1 H2A_1 109.7 . .
O1_1 C2_1 H2B_1 109.7 . .
C1_1 C2_1 H2B_1 109.7 . .
H2A_1 C2_1 H2B_1 108.2 . .
C3_1 O1_1 C2_1 111.1(5) . .
C3_1 O1_1 K_1 114.3(3) . .
C2_1 O1_1 K_1 118.2(4) . .
O1_1 C3_1 C4_1 108.7(5) . .
O1_1 C3_1 H3A_1 110.0 . .
C4_1 C3_1 H3A_1 110.0 . .
O1_1 C3_1 H3B_1 110.0 . .
C4_1 C3_1 H3B_1 110.0 . .
H3A_1 C3_1 H3B_1 108.3 . .
O2_1 C4_1 C3_1 110.5(6) . .
O2_1 C4_1 H4A_1 109.5 . .
C3_1 C4_1 H4A_1 109.5 . .
O2_1 C4_1 H4B_1 109.5 . .
C3_1 C4_1 H4B_1 109.5 . .
H4A_1 C4_1 H4B_1 108.1 . .
C4_1 O2_1 C5_1 110.8(6) . .
C4_1 O2_1 K_1 115.9(4) . .
C5_1 O2_1 K_1 118.2(5) . .
O2_1 C5_1 C6_1 108.5(7) . .
O2_1 C5_1 H5A_1 110.0 . .
C6_1 C5_1 H5A_1 110.0 . .
O2_1 C5_1 H5B_1 110.0 . .
C6_1 C5_1 H5B_1 110.0 . .
H5A_1 C5_1 H5B_1 108.4 . .
N2_1 C6_1 C5_1 113.9(6) . .
N2_1 C6_1 H6A_1 108.8 . .
C5_1 C6_1 H6A_1 108.8 . .
N2_1 C6_1 H6B_1 108.8 . .
C5_1 C6_1 H6B_1 108.8 . .
H6A_1 C6_1 H6B_1 107.7 . .
N1_1 C7_1 C8_1 114.2(5) . .
N1_1 C7_1 H7A_1 108.7 . .
C8_1 C7_1 H7A_1 108.7 . .
N1_1 C7_1 H7B_1 108.7 . .
C8_1 C7_1 H7B_1 108.7 . .
H7A_1 C7_1 H7B_1 107.6 . .
O3_1 C8_1 C7_1 109.9(5) . .
O3_1 C8_1 H8A_1 109.7 . .
C7_1 C8_1 H8A_1 109.7 . .
O3_1 C8_1 H8B_1 109.7 . .
C7_1 C8_1 H8B_1 109.7 . .
H8A_1 C8_1 H8B_1 108.2 . .
C9_1 O3_1 C8_1 110.7(5) . .
C9_1 O3_1 K_1 118.8(3) . .
C8_1 O3_1 K_1 116.3(4) . .
O3_1 C9_1 C10_1 109.1(5) . .
O3_1 C9_1 H9A_1 109.9 . .
C10_1 C9_1 H9A_1 109.9 . .
O3_1 C9_1 H9B_1 109.9 . .
C10_1 C9_1 H9B_1 109.9 . .
H9A_1 C9_1 H9B_1 108.3 . .
O4_1 C10_1 C9_1 110.0(5) . .
O4_1 C10_1 H10A_1 109.7 . .
C9_1 C10_1 H10A_1 109.7 . .
O4_1 C10_1 H10B_1 109.7 . .
C9_1 C10_1 H10B_1 109.7 . .
H10A_1 C10_1 H10B_1 108.2 . .
C11_1 O4_1 C10_1 110.5(5) . .
C11_1 O4_1 K_1 118.5(4) . .
C10_1 O4_1 K_1 113.8(3) . .
O4_1 C11_1 C12_1 109.2(5) . .
O4_1 C11_1 H11A_1 109.8 . .
C12_1 C11_1 H11A_1 109.8 . .
O4_1 C11_1 H11B_1 109.8 . .
C12_1 C11_1 H11B_1 109.8 . .
H11A_1 C11_1 H11B_1 108.3 . .
N2_1 C12_1 C11_1 114.2(6) . .
N2_1 C12_1 H12A_1 108.7 . .
C11_1 C12_1 H12A_1 108.7 . .
N2_1 C12_1 H12B_1 108.7 . .
C11_1 C12_1 H12B_1 108.7 . .
H12A_1 C12_1 H12B_1 107.6 . .
N1_1 C13_1 C14_1 114.7(6) . .
N1_1 C13_1 H13A_1 108.6 . .
C14_1 C13_1 H13A_1 108.6 . .
N1_1 C13_1 H13B_1 108.6 . .
C14_1 C13_1 H13B_1 108.6 . .
H13A_1 C13_1 H13B_1 107.6 . .
O5_1 C14_1 C13_1 108.8(5) . .
O5_1 C14_1 H14A_1 109.9 . .
C13_1 C14_1 H14A_1 109.9 . .
O5_1 C14_1 H14B_1 109.9 . .
C13_1 C14_1 H14B_1 109.9 . .
H14A_1 C14_1 H14B_1 108.3 . .
C14_1 O5_1 C15_1 109.9(6) . .
C14_1 O5_1 K_1 115.8(4) . .
C15_1 O5_1 K_1 115.1(4) . .
O5_1 C15_1 C16_1 110.3(6) . .
O5_1 C15_1 H15A_1 109.6 . .
C16_1 C15_1 H15A_1 109.6 . .
O5_1 C15_1 H15B_1 109.6 . .
C16_1 C15_1 H15B_1 109.6 . .
H15A_1 C15_1 H15B_1 108.1 . .
O6_1 C16_1 C15_1 109.3(5) . .
O6_1 C16_1 H16A_1 109.8 . .
C15_1 C16_1 H16A_1 109.8 . .
O6_1 C16_1 H16B_1 109.8 . .
C15_1 C16_1 H16B_1 109.8 . .
H16A_1 C16_1 H16B_1 108.3 . .
C17_1 O6_1 C16_1 111.1(6) . .
C17_1 O6_1 K_1 118.5(4) . .
C16_1 O6_1 K_1 119.0(4) . .
O6_1 C17_1 C18_1 109.8(5) . .
O6_1 C17_1 H17A_1 109.7 . .
C18_1 C17_1 H17A_1 109.7 . .
O6_1 C17_1 H17B_1 109.7 . .
C18_1 C17_1 H17B_1 109.7 . .
H17A_1 C17_1 H17B_1 108.2 . .
N2_1 C18_1 C17_1 115.7(6) . .
N2_1 C18_1 H18A_1 108.4 . .
C17_1 C18_1 H18A_1 108.4 . .
N2_1 C18_1 H18B_1 108.4 . .
C17_1 C18_1 H18B_1 108.4 . .
H18A_1 C18_1 H18B_1 107.4 . .
O4_2 K_2 O6_2 97.43(14) . .
O4_2 K_2 O2_2 97.14(13) . .
O6_2 K_2 O2_2 98.55(13) . .
O4_2 K_2 O3_2 59.71(12) . .
O6_2 K_2 O3_2 121.28(14) . .
O2_2 K_2 O3_2 134.65(13) . .
O4_2 K_2 O1_2 119.62(14) . .
O6_2 K_2 O1_2 137.66(14) . .
O2_2 K_2 O1_2 59.66(12) . .
O3_2 K_2 O1_2 96.30(12) . .
O4_2 K_2 O5_2 136.57(14) . .
O6_2 K_2 O5_2 59.08(13) . .
O2_2 K_2 O5_2 120.65(13) . .
O3_2 K_2 O5_2 99.42(12) . .
O1_2 K_2 O5_2 98.92(13) . .
O4_2 K_2 N1_2 120.07(14) . .
O6_2 K_2 N1_2 119.07(15) . .
O2_2 K_2 N1_2 119.64(14) . .
O3_2 K_2 N1_2 60.83(13) . .
O1_2 K_2 N1_2 60.81(13) . .
O5_2 K_2 N1_2 60.78(14) . .
O4_2 K_2 N2_2 59.77(13) . .
O6_2 K_2 N2_2 60.99(14) . .
O2_2 K_2 N2_2 60.45(14) . .
O3_2 K_2 N2_2 119.01(14) . .
O1_2 K_2 N2_2 119.26(13) . .
O5_2 K_2 N2_2 119.31(14) . .
N1_2 K_2 N2_2 179.84(15) . .
C7_2 N1_2 C13_2 109.3(5) . .
C7_2 N1_2 C1_2 109.0(5) . .
C13_2 N1_2 C1_2 109.5(5) . .
C7_2 N1_2 K_2 109.5(4) . .
C13_2 N1_2 K_2 109.9(3) . .
C1_2 N1_2 K_2 109.6(3) . .
C18_2 N2_2 C12_2 110.0(5) . .
C18_2 N2_2 C6_2 110.7(5) . .
C12_2 N2_2 C6_2 109.7(5) . .
C18_2 N2_2 K_2 107.9(4) . .
C12_2 N2_2 K_2 110.0(3) . .
C6_2 N2_2 K_2 108.6(4) . .
N1_2 C1_2 C2_2 113.3(5) . .
N1_2 C1_2 H1A_2 108.9 . .
C2_2 C1_2 H1A_2 108.9 . .
N1_2 C1_2 H1B_2 108.9 . .
C2_2 C1_2 H1B_2 108.9 . .
H1A_2 C1_2 H1B_2 107.7 . .
O1_2 C2_2 C1_2 108.1(5) . .
O1_2 C2_2 H2A_2 110.1 . .
C1_2 C2_2 H2A_2 110.1 . .
O1_2 C2_2 H2B_2 110.1 . .
C1_2 C2_2 H2B_2 110.1 . .
H2A_2 C2_2 H2B_2 108.4 . .
C2_2 O1_2 C3_2 110.4(5) . .
C2_2 O1_2 K_2 114.5(4) . .
C3_2 O1_2 K_2 115.1(3) . .
O1_2 C3_2 C4_2 109.3(5) . .
O1_2 C3_2 H3A_2 109.8 . .
C4_2 C3_2 H3A_2 109.8 . .
O1_2 C3_2 H3B_2 109.8 . .
C4_2 C3_2 H3B_2 109.8 . .
H3A_2 C3_2 H3B_2 108.3 . .
O2_2 C4_2 C3_2 109.8(5) . .
O2_2 C4_2 H4A_2 109.7 . .
C3_2 C4_2 H4A_2 109.7 . .
O2_2 C4_2 H4B_2 109.7 . .
C3_2 C4_2 H4B_2 109.7 . .
H4A_2 C4_2 H4B_2 108.2 . .
C5_2 O2_2 C4_2 109.7(5) . .
C5_2 O2_2 K_2 118.9(4) . .
C4_2 O2_2 K_2 116.5(3) . .
O2_2 C5_2 C6_2 108.5(5) . .
O2_2 C5_2 H5A_2 110.0 . .
C6_2 C5_2 H5A_2 110.0 . .
O2_2 C5_2 H5B_2 110.0 . .
C6_2 C5_2 H5B_2 110.0 . .
H5A_2 C5_2 H5B_2 108.4 . .
N2_2 C6_2 C5_2 114.2(5) . .
N2_2 C6_2 H6A_2 108.7 . .
C5_2 C6_2 H6A_2 108.7 . .
N2_2 C6_2 H6B_2 108.7 . .
C5_2 C6_2 H6B_2 108.7 . .
H6A_2 C6_2 H6B_2 107.6 . .
N1_2 C7_2 C8_2 114.0(5) . .
N1_2 C7_2 H7A_2 108.8 . .
C8_2 C7_2 H7A_2 108.8 . .
N1_2 C7_2 H7B_2 108.8 . .
C8_2 C7_2 H7B_2 108.8 . .
H7A_2 C7_2 H7B_2 107.7 . .
O3_2 C8_2 C7_2 109.2(5) . .
O3_2 C8_2 H8A_2 109.8 . .
C7_2 C8_2 H8A_2 109.8 . .
O3_2 C8_2 H8B_2 109.8 . .
C7_2 C8_2 H8B_2 109.8 . .
H8A_2 C8_2 H8B_2 108.3 . .
C8_2 O3_2 C9_2 111.0(5) . .
C8_2 O3_2 K_2 115.8(3) . .
C9_2 O3_2 K_2 111.5(3) . .
O3_2 C9_2 C10_2 109.2(5) . .
O3_2 C9_2 H9A_2 109.8 . .
C10_2 C9_2 H9A_2 109.8 . .
O3_2 C9_2 H9B_2 109.8 . .
C10_2 C9_2 H9B_2 109.8 . .
H9A_2 C9_2 H9B_2 108.3 . .
O4_2 C10_2 C9_2 109.0(5) . .
O4_2 C10_2 H10A_2 109.9 . .
C9_2 C10_2 H10A_2 109.9 . .
O4_2 C10_2 H10B_2 109.9 . .
C9_2 C10_2 H10B_2 109.9 . .
H10A_2 C10_2 H10B_2 108.3 . .
C11_2 O4_2 C10_2 111.0(5) . .
C11_2 O4_2 K_2 121.7(3) . .
C10_2 O4_2 K_2 118.7(4) . .
O4_2 C11_2 C12_2 107.8(5) . .
O4_2 C11_2 H11A_2 110.1 . .
C12_2 C11_2 H11A_2 110.1 . .
O4_2 C11_2 H11B_2 110.1 . .
C12_2 C11_2 H11B_2 110.1 . .
H11A_2 C11_2 H11B_2 108.5 . .
N2_2 C12_2 C11_2 113.5(5) . .
N2_2 C12_2 H12A_2 108.9 . .
C11_2 C12_2 H12A_2 108.9 . .
N2_2 C12_2 H12B_2 108.9 . .
C11_2 C12_2 H12B_2 108.9 . .
H12A_2 C12_2 H12B_2 107.7 . .
N1_2 C13_2 C14_2 114.3(6) . .
N1_2 C13_2 H13A_2 108.7 . .
C14_2 C13_2 H13A_2 108.7 . .
N1_2 C13_2 H13B_2 108.7 . .
C14_2 C13_2 H13B_2 108.7 . .
H13A_2 C13_2 H13B_2 107.6 . .
O5_2 C14_2 C13_2 109.8(5) . .
O5_2 C14_2 H14A_2 109.7 . .
C13_2 C14_2 H14A_2 109.7 . .
O5_2 C14_2 H14B_2 109.7 . .
C13_2 C14_2 H14B_2 109.7 . .
H14A_2 C14_2 H14B_2 108.2 . .
C15_2 O5_2 C14_2 111.5(5) . .
C15_2 O5_2 K_2 112.2(4) . .
C14_2 O5_2 K_2 113.5(3) . .
O5_2 C15_2 C16_2 110.6(6) . .
O5_2 C15_2 H15A_2 109.5 . .
C16_2 C15_2 H15A_2 109.5 . .
O5_2 C15_2 H15B_2 109.5 . .
C16_2 C15_2 H15B_2 109.5 . .
H15A_2 C15_2 H15B_2 108.1 . .
O6_2 C16_2 C15_2 108.3(5) . .
O6_2 C16_2 H16A_2 110.0 . .
C15_2 C16_2 H16A_2 110.0 . .
O6_2 C16_2 H16B_2 110.0 . .
C15_2 C16_2 H16B_2 110.0 . .
H16A_2 C16_2 H16B_2 108.4 . .
C16_2 O6_2 C17_2 110.4(5) . .
C16_2 O6_2 K_2 120.2(4) . .
C17_2 O6_2 K_2 117.6(4) . .
O6_2 C17_2 C18_2 108.9(5) . .
O6_2 C17_2 H17A_2 109.9 . .
C18_2 C17_2 H17A_2 109.9 . .
O6_2 C17_2 H17B_2 109.9 . .
C18_2 C17_2 H17B_2 109.9 . .
H17A_2 C17_2 H17B_2 108.3 . .
N2_2 C18_2 C17_2 114.7(6) . .
N2_2 C18_2 H18A_2 108.6 . .
C17_2 C18_2 H18A_2 108.6 . .
N2_2 C18_2 H18B_2 108.6 . .
C17_2 C18_2 H18B_2 108.6 . .
H18A_2 C18_2 H18B_2 107.6 . .
C1_3 N1_3 H1A_3 109.5 . .
C1_3 N1_3 H1B_3 109.5 . .
H1A_3 N1_3 H1B_3 109.5 . .
C1_3 N1_3 H1C_3 109.5 . .
H1A_3 N1_3 H1C_3 109.5 . .
H1B_3 N1_3 H1C_3 109.5 . .
N1_3 C1_3 C2A_3 140.6(18) . .
N1_3 C1_3 C2B_3 106.6(11) . .
N1_3 C1_3 H1D_3 101.9 . .
C2A_3 C1_3 H1D_3 101.9 . .
N1_3 C1_3 H1E_3 101.9 . .
C2A_3 C1_3 H1E_3 101.9 . .
H1D_3 C1_3 H1E_3 104.7 . .
N1_3 C1_3 H1F_3 110.4 . .
C2B_3 C1_3 H1F_3 110.4 . .
N1_3 C1_3 H1G_3 110.4 . .
C2B_3 C1_3 H1G_3 110.4 . .
H1F_3 C1_3 H1G_3 108.6 . .
C1_3 C2A_3 N2A_3 98(2) . .
C1_3 C2A_3 H2G_3 112.1 . .
N2A_3 C2A_3 H2G_3 112.1 . .
C1_3 C2A_3 H2H_3 112.1 . .
N2A_3 C2A_3 H2H_3 112.1 . .
H2G_3 C2A_3 H2H_3 109.7 . .
C2A_3 N2A_3 H2A_3 109.5 . .
C2A_3 N2A_3 H2B_3 109.5 . .
H2A_3 N2A_3 H2B_3 109.5 . .
C2A_3 N2A_3 H2C_3 109.5 . .
H2A_3 N2A_3 H2C_3 109.5 . .
H2B_3 N2A_3 H2C_3 109.5 . .
N2B_3 C2B_3 C1_3 113.1(11) . .
N2B_3 C2B_3 H2I_3 109.0 . .
C1_3 C2B_3 H2I_3 109.0 . .
N2B_3 C2B_3 H2K_3 109.0 . .
C1_3 C2B_3 H2K_3 109.0 . .
H2I_3 C2B_3 H2K_3 107.8 . .
C2B_3 N2B_3 H2D_3 109.5 . .
C2B_3 N2B_3 H2E_3 109.5 . .
H2D_3 N2B_3 H2E_3 109.5 . .
C2B_3 N2B_3 H2F_3 109.5 . .
H2D_3 N2B_3 H2F_3 109.5 . .
H2E_3 N2B_3 H2F_3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 Ge2 2.4587(9) .
Ge1 Ge4 2.4768(10) .
Ge1 Ge3 2.5029(11) .
Ge2 Ge4 2.5682(10) .
Ge2 Ge3 2.5720(11) .
Ge3 Ge4 2.5171(10) .
K_1 O3_1 2.797(5) .
K_1 O2_1 2.822(5) .
K_1 O6_1 2.824(4) .
K_1 O1_1 2.828(4) .
K_1 O4_1 2.862(4) .
K_1 O5_1 2.874(5) .
K_1 N1_1 2.951(5) .
K_1 N2_1 2.970(5) .
N1_1 C7_1 1.457(9) .
N1_1 C1_1 1.468(8) .
N1_1 C13_1 1.479(9) .
N2_1 C18_1 1.454(10) .
N2_1 C12_1 1.464(9) .
N2_1 C6_1 1.470(11) .
C1_1 C2_1 1.485(11) .
C1_1 H1A_1 0.9900 .
C1_1 H1B_1 0.9900 .
C2_1 O1_1 1.431(7) .
C2_1 H2A_1 0.9900 .
C2_1 H2B_1 0.9900 .
O1_1 C3_1 1.428(8) .
C3_1 C4_1 1.484(12) .
C3_1 H3A_1 0.9900 .
C3_1 H3B_1 0.9900 .
C4_1 O2_1 1.419(8) .
C4_1 H4A_1 0.9900 .
C4_1 H4B_1 0.9900 .
O2_1 C5_1 1.427(10) .
C5_1 C6_1 1.514(11) .
C5_1 H5A_1 0.9900 .
C5_1 H5B_1 0.9900 .
C6_1 H6A_1 0.9900 .
C6_1 H6B_1 0.9900 .
C7_1 C8_1 1.496(9) .
C7_1 H7A_1 0.9900 .
C7_1 H7B_1 0.9900 .
C8_1 O3_1 1.432(8) .
C8_1 H8A_1 0.9900 .
C8_1 H8B_1 0.9900 .
O3_1 C9_1 1.424(7) .
C9_1 C10_1 1.498(10) .
C9_1 H9A_1 0.9900 .
C9_1 H9B_1 0.9900 .
C10_1 O4_1 1.425(8) .
C10_1 H10A_1 0.9900 .
C10_1 H10B_1 0.9900 .
O4_1 C11_1 1.421(8) .
C11_1 C12_1 1.522(11) .
C11_1 H11A_1 0.9900 .
C11_1 H11B_1 0.9900 .
C12_1 H12A_1 0.9900 .
C12_1 H12B_1 0.9900 .
C13_1 C14_1 1.512(12) .
C13_1 H13A_1 0.9900 .
C13_1 H13B_1 0.9900 .
C14_1 O5_1 1.434(9) .
C14_1 H14A_1 0.9900 .
C14_1 H14B_1 0.9900 .
O5_1 C15_1 1.437(9) .
C15_1 C16_1 1.479(13) .
C15_1 H15A_1 0.9900 .
C15_1 H15B_1 0.9900 .
C16_1 O6_1 1.429(10) .
C16_1 H16A_1 0.9900 .
C16_1 H16B_1 0.9900 .
O6_1 C17_1 1.423(9) .
C17_1 C18_1 1.502(14) .
C17_1 H17A_1 0.9900 .
C17_1 H17B_1 0.9900 .
C18_1 H18A_1 0.9900 .
C18_1 H18B_1 0.9900 .
K_2 O4_2 2.776(5) .
K_2 O6_2 2.793(4) .
K_2 O2_2 2.814(4) .
K_2 O3_2 2.862(4) .
K_2 O1_2 2.862(5) .
K_2 O5_2 2.908(4) .
K_2 N1_2 2.982(5) .
K_2 N2_2 3.000(5) .
N1_2 C7_2 1.471(8) .
N1_2 C13_2 1.481(9) .
N1_2 C1_2 1.485(9) .
N2_2 C18_2 1.451(9) .
N2_2 C12_2 1.472(8) .
N2_2 C6_2 1.472(8) .
C1_2 C2_2 1.513(9) .
C1_2 H1A_2 0.9900 .
C1_2 H1B_2 0.9900 .
C2_2 O1_2 1.425(8) .
C2_2 H2A_2 0.9900 .
C2_2 H2B_2 0.9900 .
O1_2 C3_2 1.438(7) .
C3_2 C4_2 1.495(10) .
C3_2 H3A_2 0.9900 .
C3_2 H3B_2 0.9900 .
C4_2 O2_2 1.432(8) .
C4_2 H4A_2 0.9900 .
C4_2 H4B_2 0.9900 .
O2_2 C5_2 1.425(8) .
C5_2 C6_2 1.507(10) .
C5_2 H5A_2 0.9900 .
C5_2 H5B_2 0.9900 .
C6_2 H6A_2 0.9900 .
C6_2 H6B_2 0.9900 .
C7_2 C8_2 1.516(9) .
C7_2 H7A_2 0.9900 .
C7_2 H7B_2 0.9900 .
C8_2 O3_2 1.419(8) .
C8_2 H8A_2 0.9900 .
C8_2 H8B_2 0.9900 .
O3_2 C9_2 1.429(8) .
C9_2 C10_2 1.485(10) .
C9_2 H9A_2 0.9900 .
C9_2 H9B_2 0.9900 .
C10_2 O4_2 1.430(7) .
C10_2 H10A_2 0.9900 .
C10_2 H10B_2 0.9900 .
O4_2 C11_2 1.427(8) .
C11_2 C12_2 1.520(8) .
C11_2 H11A_2 0.9900 .
C11_2 H11B_2 0.9900 .
C12_2 H12A_2 0.9900 .
C12_2 H12B_2 0.9900 .
C13_2 C14_2 1.489(11) .
C13_2 H13A_2 0.9900 .
C13_2 H13B_2 0.9900 .
C14_2 O5_2 1.431(8) .
C14_2 H14A_2 0.9900 .
C14_2 H14B_2 0.9900 .
O5_2 C15_2 1.423(8) .
C15_2 C16_2 1.506(11) .
C15_2 H15A_2 0.9900 .
C15_2 H15B_2 0.9900 .
C16_2 O6_2 1.419(8) .
C16_2 H16A_2 0.9900 .
C16_2 H16B_2 0.9900 .
O6_2 C17_2 1.437(8) .
C17_2 C18_2 1.500(11) .
C17_2 H17A_2 0.9900 .
C17_2 H17B_2 0.9900 .
C18_2 H18A_2 0.9900 .
C18_2 H18B_2 0.9900 .
N1_3 C1_3 1.473(16) .
N1_3 H1A_3 0.9100 .
N1_3 H1B_3 0.9100 .
N1_3 H1C_3 0.9100 .
C1_3 C2A_3 1.490(14) .
C1_3 C2B_3 1.511(12) .
C1_3 H1D_3 0.9900 .
C1_3 H1E_3 0.9900 .
C1_3 H1F_3 0.9900 .
C1_3 H1G_3 0.9900 .
C2A_3 N2A_3 1.491(14) .
C2A_3 H2G_3 0.9900 .
C2A_3 H2H_3 0.9900 .
N2A_3 H2A_3 0.9100 .
N2A_3 H2B_3 0.9100 .
N2A_3 H2C_3 0.9100 .
C2B_3 N2B_3 1.489(13) .
C2B_3 H2I_3 0.9900 .
C2B_3 H2K_3 0.9900 .
N2B_3 H2D_3 0.9100 .
N2B_3 H2E_3 0.9100 .
N2B_3 H2F_3 0.9100 .
