#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:14:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178806 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/60/4106072.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_4106072
loop_
_publ_author_name
'Miriam M. Gillett-Kunnath'
'Allen G. Oliver'
'Slavi C. Sevov'
_publ_contact_author_address
;
University of Notre Dame
Department of Chemistry and Biochemistry
251 Nieuwland Science Hall
Notre Dame, Indiana 46556
;
_publ_contact_author_email       ssevov@nd.edu
_publ_contact_author_name        'Sevov, S. C.'
_publ_section_title
;
 "n-Doping" of Deltahedral Zintl Ions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6560
_journal_page_last               6562
_journal_paper_doi               10.1021/ja200520c
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         '(Ge16 Sb2), 4(C12 H24 K O6), 5(C2 H8 N2)'
_chemical_formula_sum            'C58 H134 Ge16 K4 N10 O24 Sb2'
_chemical_formula_weight         2917.43
_chemical_name_systematic
; 
 (K(18-c-6))4[SbGe8-Ge8Sb] 4en 
;
_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                 131.022(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8186(6)
_cell_length_b                   21.0218(8)
_cell_length_c                   22.1137(9)
_cell_measurement_reflns_used    10637
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.29
_cell_volume                     5197.2(4)
_computing_cell_refinement       'Bruker SAINT v7.60A'
_computing_data_collection       'Bruker APEX-II v2008-6'
_computing_data_reduction        'Bruker SAINT v7.60A'
_computing_molecular_graphics    SHELXL-XP
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω/2θ-scans and φ-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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41526
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    5.282
_exptl_absorpt_correction_T_max  0.9063
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sheldrick, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       block
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10637
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0557
_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)+(0.0557P)²+1.8504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                6186
_reflns_number_total             10637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200520c_si_003.cif
_cod_data_source_block           cmpd2a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4106072
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
Ge1 Ge 0.42864(8) 0.46614(4) 0.44005(5) 0.0305(2) Uani 1 1 d .
Ge2 Ge 0.55054(8) 0.37693(5) 0.44026(5) 0.0344(2) Uani 1 1 d .
Ge3 Ge 0.46894(9) 0.48439(5) 0.34324(5) 0.0356(3) Uani 1 1 d .
Sb4 Sb 0.17198(5) 0.38269(3) 0.28075(3) 0.02977(16) Uani 1 1 d .
Ge5 Ge 0.35447(8) 0.30682(4) 0.32083(5) 0.0316(2) Uani 1 1 d .
Ge6 Ge 0.26684(8) 0.42493(4) 0.21522(5) 0.0318(2) Uani 1 1 d .
Ge7 Ge 0.25524(8) 0.50428(4) 0.29971(5) 0.0331(2) Uani 1 1 d .
Ge8 Ge 0.36828(8) 0.35212(4) 0.43587(5) 0.0305(2) Uani 1 1 d .
Ge9 Ge 0.47343(8) 0.37297(5) 0.29618(5) 0.0359(3) Uani 1 1 d .
K1 K 1.0000 0.0000 1.0000 0.0310(6) Uani 1 2 d S
O1 O 0.9889(5) -0.0627(3) 0.8819(3) 0.0401(16) Uani 1 1 d .
O2 O 0.8338(5) -0.1006(3) 0.9109(3) 0.0345(15) Uani 1 1 d .
O3 O 0.8194(5) -0.0160(3) 1.0036(3) 0.0387(15) Uani 1 1 d .
C1 C 0.9262(8) -0.1218(4) 0.8555(5) 0.044(3) Uani 1 1 d .
H1A H 0.9749 -0.1546 0.8976 0.052 Uiso 1 1 calc R
H1B H 0.9096 -0.1364 0.8065 0.052 Uiso 1 1 calc R
C2 C 0.8098(8) -0.1115(5) 0.8382(5) 0.041(2) Uani 1 1 d .
H2A H 0.7670 -0.0745 0.8021 0.050 Uiso 1 1 calc R
H2B H 0.7580 -0.1494 0.8109 0.050 Uiso 1 1 calc R
C3 C 0.7249(8) -0.0879(4) 0.8957(5) 0.041(2) Uani 1 1 d .
H3A H 0.6716 -0.1255 0.8706 0.050 Uiso 1 1 calc R
H3B H 0.6825 -0.0514 0.8586 0.050 Uiso 1 1 calc R
C4 C 0.7554(8) -0.0733(4) 0.9726(5) 0.039(2) Uani 1 1 d .
H4A H 0.6813 -0.0696 0.9642 0.047 Uiso 1 1 calc R
H4B H 0.8043 -0.1082 1.0113 0.047 Uiso 1 1 calc R
C5 C 0.8377(9) 0.0059(5) 1.0718(6) 0.051(3) Uani 1 1 d .
H5A H 0.8880 -0.0249 1.1162 0.061 Uiso 1 1 calc R
H5B H 0.7597 0.0092 1.0586 0.061 Uiso 1 1 calc R
C6 C 0.8970(8) 0.0690(4) 1.0974(5) 0.041(2) Uani 1 1 d .
H6A H 0.8468 0.1001 1.0533 0.049 Uiso 1 1 calc R
H6B H 0.9082 0.0844 1.1442 0.049 Uiso 1 1 calc R
K2 K 0.90456(18) 0.30910(10) 0.86376(10) 0.0402(5) Uani 1 1 d .
O7 O 1.1070(5) 0.2771(3) 0.8774(3) 0.0365(15) Uani 1 1 d .
O8 O 0.8816(5) 0.3021(3) 0.7265(3) 0.0317(14) Uani 1 1 d .
O9 O 0.6762(5) 0.2898(3) 0.7128(3) 0.0325(14) Uani 1 1 d .
O10 O 0.6970(6) 0.3032(3) 0.8488(4) 0.0443(17) Uani 1 1 d .
O11 O 0.9291(6) 0.2711(3) 0.9976(3) 0.0467(18) Uani 1 1 d .
O12 O 1.1331(6) 0.2968(3) 1.0133(3) 0.0447(17) Uani 1 1 d .
C13 C 1.0923(8) 0.2957(4) 0.8095(5) 0.040(2) Uani 1 1 d .
H13A H 1.1579 0.2779 0.8135 0.048 Uiso 1 1 calc R
H13B H 1.0946 0.3426 0.8071 0.048 Uiso 1 1 calc R
C14 C 0.9742(8) 0.2710(4) 0.7357(5) 0.037(2) Uani 1 1 d .
H14A H 0.9660 0.2790 0.6881 0.045 Uiso 1 1 calc R
H14B H 0.9692 0.2246 0.7404 0.045 Uiso 1 1 calc R
C15 C 0.7672(7) 0.2817(4) 0.6565(5) 0.034(2) Uani 1 1 d .
H15A H 0.7605 0.2350 0.6585 0.041 Uiso 1 1 calc R
H15B H 0.7571 0.2919 0.6087 0.041 Uiso 1 1 calc R
C16 C 0.6725(7) 0.3136(4) 0.6504(4) 0.029(2) Uani 1 1 d .
H16A H 0.6855 0.3601 0.6560 0.035 Uiso 1 1 calc R
H16B H 0.5932 0.3048 0.5974 0.035 Uiso 1 1 calc R
C17 C 0.5858(7) 0.3168(4) 0.7094(5) 0.041(2) Uani 1 1 d .
H17A H 0.5065 0.3099 0.6557 0.049 Uiso 1 1 calc R
H17B H 0.5989 0.3632 0.7194 0.049 Uiso 1 1 calc R
C18 C 0.5905(9) 0.2857(5) 0.7716(6) 0.051(3) Uani 1 1 d .
H18A H 0.5203 0.2988 0.7651 0.061 Uiso 1 1 calc R
H18B H 0.5878 0.2389 0.7654 0.061 Uiso 1 1 calc R
C19 C 0.7153(9) 0.2663(5) 0.9099(6) 0.055(3) Uani 1 1 d .
H19A H 0.7225 0.2207 0.9024 0.066 Uiso 1 1 calc R
H19B H 0.6464 0.2713 0.9074 0.066 Uiso 1 1 calc R
C20 C 0.8286(10) 0.2888(5) 0.9903(6) 0.054(3) Uani 1 1 d .
H20A H 0.8264 0.3356 0.9945 0.065 Uiso 1 1 calc R
H20B H 0.8358 0.2691 1.0340 0.065 Uiso 1 1 calc R
C21 C 1.0382(10) 0.2969(5) 1.0681(5) 0.059(3) Uani 1 1 d .
H21A H 1.0487 0.2845 1.1156 0.071 Uiso 1 1 calc R
H21B H 1.0352 0.3440 1.0648 0.071 Uiso 1 1 calc R
C22 C 1.1412(9) 0.2731(4) 1.0770(5) 0.052(3) Uani 1 1 d .
H22A H 1.2172 0.2873 1.1291 0.063 Uiso 1 1 calc R
H22B H 1.1406 0.2260 1.0762 0.063 Uiso 1 1 calc R
C23 C 1.2264(8) 0.2731(4) 1.0174(5) 0.051(3) Uani 1 1 d .
H23A H 1.2219 0.2261 1.0138 0.061 Uiso 1 1 calc R
H23B H 1.3046 0.2851 1.0694 0.061 Uiso 1 1 calc R
C24 C 1.2162(8) 0.2996(5) 0.9506(6) 0.054(3) Uani 1 1 d .
H24A H 1.2163 0.3467 0.9520 0.064 Uiso 1 1 calc R
H24B H 1.2846 0.2855 0.9557 0.064 Uiso 1 1 calc R
K3 K 0.5000 1.0000 0.5000 0.0399(7) Uani 1 2 d S
O13 O 0.5114(5) 0.8729(3) 0.4783(3) 0.0346(15) Uani 1 1 d .
O14 O 0.4983(5) 0.9603(3) 0.3758(3) 0.0320(14) Uani 1 1 d .
O15 O 0.5458(5) 1.0886(3) 0.4257(3) 0.0338(15) Uani 1 1 d .
C25 C 0.4716(8) 0.8312(4) 0.5075(5) 0.033(2) Uani 1 1 d .
H25A H 0.5016 0.7877 0.5131 0.040 Uiso 1 1 calc R
H25B H 0.3831 0.8299 0.4691 0.040 Uiso 1 1 calc R
C26 C 0.4728(8) 0.8557(4) 0.4030(5) 0.037(2) Uani 1 1 d .
H26A H 0.3853 0.8618 0.3613 0.044 Uiso 1 1 calc R
H26B H 0.4907 0.8103 0.4035 0.044 Uiso 1 1 calc R
C27 C 0.5336(8) 0.8949(4) 0.3844(5) 0.037(2) Uani 1 1 d .
H27A H 0.6214 0.8911 0.4280 0.044 Uiso 1 1 calc R
H27B H 0.5125 0.8799 0.3341 0.044 Uiso 1 1 calc R
C28 C 0.5627(8) 1.0007(4) 0.3646(5) 0.040(2) Uani 1 1 d .
H28A H 0.5505 0.9871 0.3169 0.048 Uiso 1 1 calc R
H28B H 0.6492 0.9985 0.4119 0.048 Uiso 1 1 calc R
C29 C 0.5185(8) 1.0669(4) 0.3537(5) 0.038(2) Uani 1 1 d .
H29A H 0.5567 1.0953 0.3404 0.046 Uiso 1 1 calc R
H29B H 0.4309 1.0682 0.3086 0.046 Uiso 1 1 calc R
C30 C 0.4825(8) 1.1451(4) 0.4127(5) 0.035(2) Uani 1 1 d .
H30A H 0.3958 1.1361 0.3774 0.042 Uiso 1 1 calc R
H30B H 0.4951 1.1777 0.3866 0.042 Uiso 1 1 calc R
N1 N 0.8249(7) 0.0991(4) 0.9034(4) 0.045(2) Uani 1 1 d .
H1D H 0.7595 0.0893 0.8981 0.054 Uiso 1 1 calc R
H1C H 0.8566 0.1361 0.9326 0.054 Uiso 1 1 calc R
N2 N 0.9575(6) 0.1744(3) 0.8773(4) 0.0394(19) Uani 1 1 d .
H2D H 1.0223 0.1723 0.8803 0.047 Uiso 1 1 calc R
H2C H 0.9858 0.1632 0.9273 0.047 Uiso 1 1 calc R
C40 C 0.7809(7) 0.1132(4) 0.8240(5) 0.033(2) Uani 1 1 d .
H40A H 0.7325 0.1526 0.8039 0.040 Uiso 1 1 calc R
H40B H 0.7289 0.0780 0.7871 0.040 Uiso 1 1 calc R
C41 C 0.8817(8) 0.1214(4) 0.8259(5) 0.035(2) Uani 1 1 d .
H41A H 0.9298 0.0819 0.8459 0.042 Uiso 1 1 calc R
H41B H 0.8502 0.1292 0.7708 0.042 Uiso 1 1 calc R
N3 N 0.9002(10) 0.4357(4) 0.9244(5) 0.090(4) Uani 1 1 d U
H3D H 0.8913 0.4612 0.8870 0.107 Uiso 1 1 calc R
H3C H 0.8243 0.4335 0.9070 0.107 Uiso 1 1 calc R
C42 C 0.9497(14) 0.4829(8) 0.9873(11) 0.125(6) Uani 1 1 d U
H42B H 0.8857 0.5139 0.9686 0.187 Uiso 1 1 calc R
H42C H 0.9704 0.4610 1.0346 0.187 Uiso 1 1 calc R
N4 N 0.7464(11) 0.9921(7) 0.6507(8) 0.128(5) Uani 1 1 d U
H4D H 0.7466 1.0009 0.6916 0.153 Uiso 1 1 calc R
H4C H 0.7713 0.9506 0.6573 0.153 Uiso 1 1 calc R
N5 N 0.9276(12) 0.9590(7) 0.6386(10) 0.168(7) Uani 1 1 d U
H5C H 0.9455 0.9392 0.6804 0.201 Uiso 1 1 calc R
H5D H 0.9518 0.9436 0.6144 0.201 Uiso 1 1 calc R
C44 C 0.8310(14) 1.0310(8) 0.6605(10) 0.110(5) Uani 1 1 d U
H44A H 0.8700 1.0642 0.6992 0.132 Uiso 1 1 calc R
C45 C 0.8563(10) 1.0186(6) 0.6091(7) 0.074(4) Uani 1 1 d .
H45A H 0.9023 1.0542 0.6115 0.088 Uiso 1 1 calc R
H45B H 0.7811 1.0134 0.5529 0.088 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'
Sb Sb -0.5866 1.5461 '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
Ge1 Ge1 Ge7 126.52(6) 3_666 .
Ge1 Ge1 Ge8 127.80(6) 3_666 .
Ge7 Ge1 Ge8 101.80(4) . .
Ge1 Ge1 Ge3 107.42(6) 3_666 .
Ge7 Ge1 Ge3 62.67(4) . .
Ge8 Ge1 Ge3 112.03(4) . .
Ge1 Ge1 Ge2 107.91(6) 3_666 .
Ge7 Ge1 Ge2 112.05(4) . .
Ge8 Ge1 Ge2 63.07(4) . .
Ge3 Ge1 Ge2 64.76(4) . .
Ge9 Ge2 Ge1 106.03(4) . .
Ge9 Ge2 Ge8 109.16(4) . .
Ge1 Ge2 Ge8 57.32(4) . .
Ge9 Ge2 Ge5 57.58(3) . .
Ge1 Ge2 Ge5 95.17(4) . .
Ge8 Ge2 Ge5 57.09(3) . .
Ge9 Ge2 Ge3 57.30(3) . .
Ge1 Ge2 Ge3 57.60(4) . .
Ge8 Ge2 Ge3 102.20(4) . .
Ge5 Ge2 Ge3 92.53(4) . .
Ge9 Ge3 Ge1 106.17(5) . .
Ge9 Ge3 Ge7 109.57(4) . .
Ge1 Ge3 Ge7 57.39(4) . .
Ge9 Ge3 Ge6 57.74(3) . .
Ge1 Ge3 Ge6 95.62(4) . .
Ge7 Ge3 Ge6 57.47(3) . .
Ge9 Ge3 Ge2 57.44(3) . .
Ge1 Ge3 Ge2 57.63(3) . .
Ge7 Ge3 Ge2 102.55(4) . .
Ge6 Ge3 Ge2 93.08(4) . .
Ge5 Sb4 Ge6 67.68(3) . .
Ge5 Sb4 Ge8 56.49(3) . .
Ge6 Sb4 Ge8 104.21(3) . .
Ge5 Sb4 Ge7 104.08(3) . .
Ge6 Sb4 Ge7 56.33(3) . .
Ge8 Sb4 Ge7 91.47(3) . .
Ge9 Ge5 Ge8 112.68(4) . .
Ge9 Ge5 Sb4 106.58(4) . .
Ge8 Ge5 Sb4 61.92(3) . .
Ge9 Ge5 Ge2 58.16(3) . .
Ge8 Ge5 Ge2 60.44(3) . .
Sb4 Ge5 Ge2 101.29(4) . .
Ge9 Ge6 Ge7 112.60(4) . .
Ge9 Ge6 Ge3 58.36(4) . .
Ge7 Ge6 Ge3 60.23(4) . .
Ge9 Ge6 Sb4 106.50(4) . .
Ge7 Ge6 Sb4 61.88(3) . .
Ge3 Ge6 Sb4 101.21(4) . .
Ge1 Ge7 Ge6 100.70(4) . .
Ge1 Ge7 Ge3 59.94(4) . .
Ge6 Ge7 Ge3 62.31(4) . .
Ge1 Ge7 Sb4 83.41(4) . .
Ge6 Ge7 Sb4 61.78(3) . .
Ge3 Ge7 Sb4 102.53(4) . .
Ge1 Ge8 Ge5 100.45(4) . .
Ge1 Ge8 Ge2 59.61(4) . .
Ge5 Ge8 Ge2 62.47(4) . .
Ge1 Ge8 Sb4 83.31(3) . .
Ge5 Ge8 Sb4 61.59(3) . .
Ge2 Ge8 Sb4 102.42(4) . .
Ge6 Ge9 Ge5 73.00(4) . .
Ge6 Ge9 Ge3 63.91(4) . .
Ge5 Ge9 Ge3 101.70(4) . .
Ge6 Ge9 Ge2 101.90(4) . .
Ge5 Ge9 Ge2 64.26(4) . .
Ge3 Ge9 Ge2 65.26(4) . .
O3 K1 O3 180.0(2) . 3_757
O3 K1 O1 120.06(18) . .
O3 K1 O1 59.94(18) 3_757 .
O3 K1 O1 59.94(18) . 3_757
O3 K1 O1 120.06(18) 3_757 3_757
O1 K1 O1 179.999(2) . 3_757
O3 K1 O2 119.28(18) . 3_757
O3 K1 O2 60.72(18) 3_757 3_757
O1 K1 O2 119.06(18) . 3_757
O1 K1 O2 60.94(18) 3_757 3_757
O3 K1 O2 60.72(18) . .
O3 K1 O2 119.28(18) 3_757 .
O1 K1 O2 60.95(18) . .
O1 K1 O2 119.05(18) 3_757 .
O2 K1 O2 179.998(1) 3_757 .
O3 K1 N1 108.0(2) . 3_757
O3 K1 N1 72.0(2) 3_757 3_757
O1 K1 N1 80.06(19) . 3_757
O1 K1 N1 99.95(19) 3_757 3_757
O2 K1 N1 94.29(19) 3_757 3_757
O2 K1 N1 85.71(19) . 3_757
O3 K1 N1 72.0(2) . .
O3 K1 N1 108.0(2) 3_757 .
O1 K1 N1 99.94(19) . .
O1 K1 N1 80.05(19) 3_757 .
O2 K1 N1 85.72(19) 3_757 .
O2 K1 N1 94.29(19) . .
N1 K1 N1 179.999(2) 3_757 .
C1 O1 C6 111.4(7) . 3_757
C1 O1 K1 114.2(5) . .
C6 O1 K1 113.8(5) 3_757 .
C2 O2 C3 110.9(6) . .
C2 O2 K1 111.4(5) . .
C3 O2 K1 110.7(5) . .
C4 O3 C5 113.1(7) . .
C4 O3 K1 116.8(5) . .
C5 O3 K1 118.6(5) . .
O1 C1 C2 107.8(7) . .
O2 C2 C1 109.8(7) . .
O2 C3 C4 108.7(7) . .
O3 C4 C3 109.8(8) . .
O3 C5 C6 110.3(8) . .
O1 C6 C5 108.6(8) 3_757 .
O12 K2 O9 166.39(18) . .
O12 K2 O8 117.7(2) . .
O9 K2 O8 61.01(17) . .
O12 K2 O11 61.0(2) . .
O9 K2 O11 115.2(2) . .
O8 K2 O11 160.73(19) . .
O12 K2 O10 120.5(2) . .
O9 K2 O10 59.66(18) . .
O8 K2 O10 120.59(18) . .
O11 K2 O10 60.27(19) . .
O12 K2 O7 58.96(19) . .
O9 K2 O7 116.59(17) . .
O8 K2 O7 59.05(16) . .
O11 K2 O7 114.21(19) . .
O10 K2 O7 164.06(19) . .
O12 K2 N2 75.60(18) . .
O9 K2 N2 90.86(18) . .
O8 K2 N2 83.93(19) . .
O11 K2 N2 77.1(2) . .
O10 K2 N2 99.5(2) . .
O7 K2 N2 64.57(19) . .
O12 K2 N3 85.3(2) . .
O9 K2 N3 107.2(2) . .
O8 K2 N3 120.2(2) . .
O11 K2 N3 79.0(2) . .
O10 K2 N3 75.8(3) . .
O7 K2 N3 119.0(3) . .
N2 K2 N3 154.6(2) . .
C24 O7 C13 112.4(7) . .
C24 O7 K2 111.7(6) . .
C13 O7 K2 113.4(5) . .
C14 O8 C15 111.8(6) . .
C14 O8 K2 116.7(5) . .
C15 O8 K2 113.7(5) . .
C17 O9 C16 111.9(6) . .
C17 O9 K2 111.4(5) . .
C16 O9 K2 110.4(4) . .
C18 O10 C19 111.8(8) . .
C18 O10 K2 114.3(5) . .
C19 O10 K2 113.1(5) . .
C21 O11 C20 111.7(8) . .
C21 O11 K2 108.0(6) . .
C20 O11 K2 113.2(5) . .
C23 O12 C22 111.7(7) . .
C23 O12 K2 119.0(5) . .
C22 O12 K2 117.0(6) . .
O7 C13 C14 108.4(7) . .
O8 C14 C13 109.1(7) . .
O8 C15 C16 110.3(7) . .
O9 C16 C15 108.6(6) . .
O9 C17 C18 108.0(7) . .
O10 C18 C17 109.9(8) . .
O10 C19 C20 108.6(8) . .
O11 C20 C19 108.6(8) . .
O11 C21 C22 110.1(8) . .
O12 C22 C21 109.8(8) . .
O12 C23 C24 110.2(8) . .
O7 C24 C23 107.6(8) . .
O13 K3 O13 179.999(1) 3_676 .
O13 K3 O15 61.86(17) 3_676 .
O13 K3 O15 118.14(17) . .
O13 K3 O15 118.14(17) 3_676 3_676
O13 K3 O15 61.86(17) . 3_676
O15 K3 O15 179.999(1) . 3_676
O13 K3 O14 119.44(16) 3_676 .
O13 K3 O14 60.56(16) . .
O15 K3 O14 59.39(16) . .
O15 K3 O14 120.61(16) 3_676 .
O13 K3 O14 60.56(16) 3_676 3_676
O13 K3 O14 119.44(16) . 3_676
O15 K3 O14 120.61(16) . 3_676
O15 K3 O14 59.39(16) 3_676 3_676
O14 K3 O14 180.0(3) . 3_676
O13 K3 N4 91.8(3) 3_676 .
O13 K3 N4 88.2(3) . .
O15 K3 N4 95.9(3) . .
O15 K3 N4 84.1(3) 3_676 .
O14 K3 N4 107.3(3) . .
O14 K3 N4 72.7(3) 3_676 .
O13 K3 N4 88.2(3) 3_676 3_676
O13 K3 N4 91.8(3) . 3_676
O15 K3 N4 84.1(3) . 3_676
O15 K3 N4 95.9(3) 3_676 3_676
O14 K3 N4 72.7(3) . 3_676
O14 K3 N4 107.3(3) 3_676 3_676
N4 K3 N4 179.999(2) . 3_676
O13 K3 C30 42.40(18) 3_676 .
O13 K3 C30 137.60(18) . .
O15 K3 C30 22.70(18) . .
O15 K3 C30 157.30(18) 3_676 .
O14 K3 C30 77.04(18) . .
O14 K3 C30 102.96(18) 3_676 .
N4 K3 C30 105.2(3) . .
N4 K3 C30 74.8(3) 3_676 .
O13 K3 C30 137.60(18) 3_676 3_676
O13 K3 C30 42.40(18) . 3_676
O15 K3 C30 157.30(18) . 3_676
O15 K3 C30 22.70(18) 3_676 3_676
O14 K3 C30 102.96(18) . 3_676
O14 K3 C30 77.04(18) 3_676 3_676
N4 K3 C30 74.8(3) . 3_676
N4 K3 C30 105.2(3) 3_676 3_676
C30 K3 C30 180.0(4) . 3_676
C26 O13 C25 114.2(6) . .
C26 O13 K3 115.7(5) . .
C25 O13 K3 115.4(5) . .
C28 O14 C27 111.6(7) . .
C28 O14 K3 114.3(5) . .
C27 O14 K3 112.4(5) . .
C30 O15 C29 112.0(6) . .
C30 O15 K3 106.7(5) . .
C29 O15 K3 115.6(5) . .
O13 C25 C30 109.0(7) . 3_676
O13 C26 C27 109.9(7) . .
O14 C27 C26 109.6(8) . .
O14 C28 C29 108.4(8) . .
O15 C29 C28 110.1(6) . .
O15 C30 C25 108.1(7) . 3_676
O15 C30 K3 50.6(4) . .
C25 C30 K3 80.2(5) 3_676 .
C40 N1 K1 121.0(6) . .
C41 N2 K2 130.5(5) . .
N1 C40 C41 110.4(7) . .
N2 C41 C40 111.0(7) . .
C42 N3 K2 152.5(9) . .
C42 C42 N3 118(2) 3_767 .
C44 N4 K3 118.0(10) . .
N4 C44 C45 116.5(15) . .
C44 C45 N5 106.6(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 Ge1 2.4837(16) 3_666
Ge1 Ge7 2.5316(12) .
Ge1 Ge8 2.5387(13) .
Ge1 Ge3 2.6010(13) .
Ge1 Ge2 2.6018(14) .
Ge2 Ge9 2.5856(12) .
Ge2 Ge8 2.6892(14) .
Ge2 Ge5 2.7416(13) .
Ge2 Ge3 2.7863(14) .
Ge3 Ge9 2.5816(14) .
Ge3 Ge7 2.6697(15) .
Ge3 Ge6 2.7234(12) .
Sb4 Ge5 2.7380(11) .
Sb4 Ge6 2.7454(12) .
Sb4 Ge8 2.7465(10) .
Sb4 Ge7 2.7480(11) .
Ge5 Ge9 2.5691(14) .
Ge5 Ge8 2.5956(13) .
Ge6 Ge9 2.5643(13) .
Ge6 Ge7 2.5931(13) .
K1 O3 2.749(6) .
K1 O3 2.749(6) 3_757
K1 O1 2.832(6) .
K1 O1 2.832(6) 3_757
K1 O2 2.838(6) 3_757
K1 O2 2.838(6) .
K1 N1 2.891(7) 3_757
K1 N1 2.891(7) .
O1 C1 1.427(11) .
O1 C6 1.438(10) 3_757
O2 C2 1.420(10) .
O2 C3 1.441(10) .
O3 C4 1.402(10) .
O3 C5 1.424(11) .
C1 C2 1.516(13) .
C3 C4 1.477(13) .
C5 C6 1.482(13) .
C6 O1 1.438(10) 3_757
K2 O12 2.788(6) .
K2 O9 2.817(6) .
K2 O8 2.828(6) .
K2 O11 2.848(6) .
K2 O10 2.873(7) .
K2 O7 2.889(6) .
K2 N2 2.901(7) .
K2 N3 3.000(10) .
O7 C24 1.422(10) .
O7 C13 1.423(10) .
O8 C14 1.409(10) .
O8 C15 1.417(9) .
O9 C17 1.410(10) .
O9 C16 1.434(10) .
O10 C18 1.415(11) .
O10 C19 1.420(11) .
O11 C21 1.426(11) .
O11 C20 1.438(11) .
O12 C23 1.414(12) .
O12 C22 1.425(11) .
C13 C14 1.499(11) .
C15 C16 1.479(12) .
C17 C18 1.484(13) .
C19 C20 1.512(13) .
C21 C22 1.492(15) .
C23 C24 1.490(14) .
K3 O13 2.739(5) 3_676
K3 O13 2.739(5) .
K3 O15 2.846(6) .
K3 O15 2.846(6) 3_676
K3 O14 2.854(5) .
K3 O14 2.854(5) 3_676
K3 N4 2.914(13) .
K3 N4 2.914(13) 3_676
K3 C30 3.526(8) .
K3 C30 3.526(8) 3_676
O13 C26 1.407(10) .
O13 C25 1.426(10) .
O14 C28 1.416(10) .
O14 C27 1.437(10) .
O15 C30 1.421(10) .
O15 C29 1.436(10) .
C25 C30 1.499(11) 3_676
C26 C27 1.465(12) .
C28 C29 1.488(12) .
C30 C25 1.499(11) 3_676
N1 C40 1.445(11) .
N2 C41 1.456(10) .
C40 C41 1.477(12) .
N3 C42 1.455(18) .
C42 C42 1.40(3) 3_767
N4 C44 1.391(18) .
N5 C45 1.485(16) .
C44 C45 1.437(19) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ge1 Ge1 Ge2 Ge9 -133.28(6) 3_666 .
Ge7 Ge1 Ge2 Ge9 10.39(6) . .
Ge8 Ge1 Ge2 Ge9 102.79(5) . .
Ge3 Ge1 Ge2 Ge9 -32.00(4) . .
Ge1 Ge1 Ge2 Ge8 123.93(6) 3_666 .
Ge7 Ge1 Ge2 Ge8 -92.40(5) . .
Ge3 Ge1 Ge2 Ge8 -134.79(4) . .
Ge1 Ge1 Ge2 Ge5 169.01(6) 3_666 .
Ge7 Ge1 Ge2 Ge5 -47.32(5) . .
Ge8 Ge1 Ge2 Ge5 45.07(4) . .
Ge3 Ge1 Ge2 Ge5 -89.72(4) . .
Ge1 Ge1 Ge2 Ge3 -101.28(6) 3_666 .
Ge7 Ge1 Ge2 Ge3 42.39(4) . .
Ge8 Ge1 Ge2 Ge3 134.79(4) . .
Ge1 Ge1 Ge3 Ge9 134.11(6) 3_666 .
Ge7 Ge1 Ge3 Ge9 -103.21(5) . .
Ge8 Ge1 Ge3 Ge9 -10.96(6) . .
Ge2 Ge1 Ge3 Ge9 32.08(4) . .
Ge1 Ge1 Ge3 Ge7 -122.68(7) 3_666 .
Ge8 Ge1 Ge3 Ge7 92.25(5) . .
Ge2 Ge1 Ge3 Ge7 135.29(4) . .
Ge1 Ge1 Ge3 Ge6 -167.89(6) 3_666 .
Ge7 Ge1 Ge3 Ge6 -45.21(4) . .
Ge8 Ge1 Ge3 Ge6 47.04(5) . .
Ge2 Ge1 Ge3 Ge6 90.08(4) . .
Ge1 Ge1 Ge3 Ge2 102.02(6) 3_666 .
Ge7 Ge1 Ge3 Ge2 -135.29(4) . .
Ge8 Ge1 Ge3 Ge2 -43.05(4) . .
Ge1 Ge2 Ge3 Ge9 -142.75(5) . .
Ge8 Ge2 Ge3 Ge9 -105.08(5) . .
Ge5 Ge2 Ge3 Ge9 -48.23(4) . .
Ge9 Ge2 Ge3 Ge1 142.75(5) . .
Ge8 Ge2 Ge3 Ge1 37.67(4) . .
Ge5 Ge2 Ge3 Ge1 94.52(4) . .
Ge9 Ge2 Ge3 Ge7 105.37(5) . .
Ge1 Ge2 Ge3 Ge7 -37.38(4) . .
Ge8 Ge2 Ge3 Ge7 0.29(5) . .
Ge5 Ge2 Ge3 Ge7 57.14(4) . .
Ge9 Ge2 Ge3 Ge6 48.04(4) . .
Ge1 Ge2 Ge3 Ge6 -94.71(4) . .
Ge8 Ge2 Ge3 Ge6 -57.04(5) . .
Ge5 Ge2 Ge3 Ge6 -0.19(4) . .
Ge6 Sb4 Ge5 Ge9 18.87(4) . .
Ge8 Sb4 Ge5 Ge9 -107.29(5) . .
Ge7 Sb4 Ge5 Ge9 -25.01(4) . .
Ge6 Sb4 Ge5 Ge8 126.16(4) . .
Ge7 Sb4 Ge5 Ge8 82.28(4) . .
Ge6 Sb4 Ge5 Ge2 78.75(4) . .
Ge8 Sb4 Ge5 Ge2 -47.41(4) . .
Ge7 Sb4 Ge5 Ge2 34.87(4) . .
Ge1 Ge2 Ge5 Ge9 105.72(5) . .
Ge8 Ge2 Ge5 Ge9 150.94(5) . .
Ge3 Ge2 Ge5 Ge9 48.03(4) . .
Ge9 Ge2 Ge5 Ge8 -150.94(5) . .
Ge1 Ge2 Ge5 Ge8 -45.22(4) . .
Ge3 Ge2 Ge5 Ge8 -102.91(4) . .
Ge9 Ge2 Ge5 Sb4 -102.63(4) . .
Ge1 Ge2 Ge5 Sb4 3.10(4) . .
Ge8 Ge2 Ge5 Sb4 48.32(4) . .
Ge3 Ge2 Ge5 Sb4 -54.60(4) . .
Ge1 Ge3 Ge6 Ge9 -105.60(5) . .
Ge7 Ge3 Ge6 Ge9 -150.76(5) . .
Ge2 Ge3 Ge6 Ge9 -47.83(4) . .
Ge9 Ge3 Ge6 Ge7 150.76(5) . .
Ge1 Ge3 Ge6 Ge7 45.17(4) . .
Ge2 Ge3 Ge6 Ge7 102.93(4) . .
Ge9 Ge3 Ge6 Sb4 102.59(4) . .
Ge1 Ge3 Ge6 Sb4 -3.01(5) . .
Ge7 Ge3 Ge6 Sb4 -48.17(4) . .
Ge2 Ge3 Ge6 Sb4 54.76(4) . .
Ge5 Sb4 Ge6 Ge9 -18.90(4) . .
Ge8 Sb4 Ge6 Ge9 25.09(5) . .
Ge7 Sb4 Ge6 Ge9 107.22(4) . .
Ge5 Sb4 Ge6 Ge7 -126.12(4) . .
Ge8 Sb4 Ge6 Ge7 -82.14(4) . .
Ge5 Sb4 Ge6 Ge3 -78.96(4) . .
Ge8 Sb4 Ge6 Ge3 -34.97(5) . .
Ge7 Sb4 Ge6 Ge3 47.17(4) . .
Ge1 Ge1 Ge7 Ge6 141.12(7) 3_666 .
Ge8 Ge1 Ge7 Ge6 -59.84(5) . .
Ge3 Ge1 Ge7 Ge6 49.02(4) . .
Ge2 Ge1 Ge7 Ge6 5.67(6) . .
Ge1 Ge1 Ge7 Ge3 92.10(8) 3_666 .
Ge8 Ge1 Ge7 Ge3 -108.86(5) . .
Ge2 Ge1 Ge7 Ge3 -43.35(4) . .
Ge1 Ge1 Ge7 Sb4 -159.29(7) 3_666 .
Ge8 Ge1 Ge7 Sb4 -0.25(4) . .
Ge3 Ge1 Ge7 Sb4 108.61(4) . .
Ge2 Ge1 Ge7 Sb4 65.26(5) . .
Ge9 Ge6 Ge7 Ge1 -20.79(6) . .
Ge3 Ge6 Ge7 Ge1 -47.55(4) . .
Sb4 Ge6 Ge7 Ge1 76.48(4) . .
Ge9 Ge6 Ge7 Ge3 26.77(5) . .
Sb4 Ge6 Ge7 Ge3 124.03(4) . .
Ge9 Ge6 Ge7 Sb4 -97.26(5) . .
Ge3 Ge6 Ge7 Sb4 -124.03(4) . .
Ge9 Ge3 Ge7 Ge1 97.09(5) . .
Ge6 Ge3 Ge7 Ge1 123.09(4) . .
Ge2 Ge3 Ge7 Ge1 37.50(4) . .
Ge9 Ge3 Ge7 Ge6 -26.00(4) . .
Ge1 Ge3 Ge7 Ge6 -123.09(4) . .
Ge2 Ge3 Ge7 Ge6 -85.60(4) . .
Ge9 Ge3 Ge7 Sb4 22.42(5) . .
Ge1 Ge3 Ge7 Sb4 -74.67(4) . .
Ge6 Ge3 Ge7 Sb4 48.42(3) . .
Ge2 Ge3 Ge7 Sb4 -37.17(4) . .
Ge5 Sb4 Ge7 Ge1 -55.51(4) . .
Ge6 Sb4 Ge7 Ge1 -105.90(4) . .
Ge8 Sb4 Ge7 Ge1 0.23(4) . .
Ge5 Sb4 Ge7 Ge6 50.39(3) . .
Ge8 Sb4 Ge7 Ge6 106.13(4) . .
Ge5 Sb4 Ge7 Ge3 1.65(4) . .
Ge6 Sb4 Ge7 Ge3 -48.74(4) . .
Ge8 Sb4 Ge7 Ge3 57.39(4) . .
Ge1 Ge1 Ge8 Ge5 -141.66(7) 3_666 .
Ge7 Ge1 Ge8 Ge5 59.67(5) . .
Ge3 Ge1 Ge8 Ge5 -5.40(5) . .
Ge2 Ge1 Ge8 Ge5 -49.23(4) . .
Ge1 Ge1 Ge8 Ge2 -92.43(8) 3_666 .
Ge7 Ge1 Ge8 Ge2 108.90(5) . .
Ge3 Ge1 Ge8 Ge2 43.83(4) . .
Ge1 Ge1 Ge8 Sb4 158.92(8) 3_666 .
Ge7 Ge1 Ge8 Sb4 0.25(4) . .
Ge3 Ge1 Ge8 Sb4 -64.82(4) . .
Ge2 Ge1 Ge8 Sb4 -108.65(4) . .
Ge9 Ge5 Ge8 Ge1 20.89(6) . .
Sb4 Ge5 Ge8 Ge1 -76.44(4) . .
Ge2 Ge5 Ge8 Ge1 47.45(4) . .
Ge9 Ge5 Ge8 Ge2 -26.56(4) . .
Sb4 Ge5 Ge8 Ge2 -123.89(4) . .
Ge9 Ge5 Ge8 Sb4 97.33(4) . .
Ge2 Ge5 Ge8 Sb4 123.89(4) . .
Ge9 Ge2 Ge8 Ge1 -97.15(5) . .
Ge5 Ge2 Ge8 Ge1 -122.87(4) . .
Ge3 Ge2 Ge8 Ge1 -37.82(4) . .
Ge9 Ge2 Ge8 Ge5 25.72(4) . .
Ge1 Ge2 Ge8 Ge5 122.87(4) . .
Ge3 Ge2 Ge8 Ge5 85.06(4) . .
Ge9 Ge2 Ge8 Sb4 -22.66(5) . .
Ge1 Ge2 Ge8 Sb4 74.49(4) . .
Ge5 Ge2 Ge8 Sb4 -48.38(3) . .
Ge3 Ge2 Ge8 Sb4 36.68(5) . .
Ge5 Sb4 Ge8 Ge1 105.73(4) . .
Ge6 Sb4 Ge8 Ge1 55.33(4) . .
Ge7 Sb4 Ge8 Ge1 -0.23(4) . .
Ge6 Sb4 Ge8 Ge5 -50.40(4) . .
Ge7 Sb4 Ge8 Ge5 -105.96(4) . .
Ge5 Sb4 Ge8 Ge2 48.91(4) . .
Ge6 Sb4 Ge8 Ge2 -1.48(5) . .
Ge7 Sb4 Ge8 Ge2 -57.04(4) . .
Ge7 Ge6 Ge9 Ge5 85.36(5) . .
Ge3 Ge6 Ge9 Ge5 112.69(4) . .
Sb4 Ge6 Ge9 Ge5 19.50(4) . .
Ge7 Ge6 Ge9 Ge3 -27.34(5) . .
Sb4 Ge6 Ge9 Ge3 -93.19(4) . .
Ge7 Ge6 Ge9 Ge2 27.26(6) . .
Ge3 Ge6 Ge9 Ge2 54.59(4) . .
Sb4 Ge6 Ge9 Ge2 -38.59(5) . .
Ge8 Ge5 Ge9 Ge6 -85.50(5) . .
Sb4 Ge5 Ge9 Ge6 -19.57(4) . .
Ge2 Ge5 Ge9 Ge6 -112.75(4) . .
Ge8 Ge5 Ge9 Ge3 -27.71(6) . .
Sb4 Ge5 Ge9 Ge3 38.23(5) . .
Ge2 Ge5 Ge9 Ge3 -54.95(4) . .
Ge8 Ge5 Ge9 Ge2 27.25(5) . .
Sb4 Ge5 Ge9 Ge2 93.18(4) . .
Ge1 Ge3 Ge9 Ge6 86.42(4) . .
Ge7 Ge3 Ge9 Ge6 25.92(4) . .
Ge2 Ge3 Ge9 Ge6 118.58(4) . .
Ge1 Ge3 Ge9 Ge5 22.13(5) . .
Ge7 Ge3 Ge9 Ge5 -38.37(5) . .
Ge6 Ge3 Ge9 Ge5 -64.29(4) . .
Ge2 Ge3 Ge9 Ge5 54.29(4) . .
Ge1 Ge3 Ge9 Ge2 -32.16(4) . .
Ge7 Ge3 Ge9 Ge2 -92.66(5) . .
Ge6 Ge3 Ge9 Ge2 -118.58(4) . .
Ge1 Ge2 Ge9 Ge6 -21.58(6) . .
Ge8 Ge2 Ge9 Ge6 38.76(6) . .
Ge5 Ge2 Ge9 Ge6 64.33(4) . .
Ge3 Ge2 Ge9 Ge6 -53.70(4) . .
Ge1 Ge2 Ge9 Ge5 -85.91(5) . .
Ge8 Ge2 Ge9 Ge5 -25.57(4) . .
Ge3 Ge2 Ge9 Ge5 -118.03(4) . .
Ge1 Ge2 Ge9 Ge3 32.12(4) . .
Ge8 Ge2 Ge9 Ge3 92.46(5) . .
Ge5 Ge2 Ge9 Ge3 118.03(4) . .
O3 K1 O1 C1 -29.7(6) . .
O3 K1 O1 C1 150.3(6) 3_757 .
O1 K1 O1 C1 -108(15) 3_757 .
O2 K1 O1 C1 164.8(5) 3_757 .
O2 K1 O1 C1 -15.2(5) . .
N1 K1 O1 C1 75.4(5) 3_757 .
N1 K1 O1 C1 -104.6(5) . .
O3 K1 O1 C6 -159.2(5) . 3_757
O3 K1 O1 C6 20.8(5) 3_757 3_757
O1 K1 O1 C6 123(15) 3_757 3_757
O2 K1 O1 C6 35.4(6) 3_757 3_757
O2 K1 O1 C6 -144.6(6) . 3_757
N1 K1 O1 C6 -54.0(5) 3_757 3_757
N1 K1 O1 C6 126.0(5) . 3_757
O3 K1 O2 C2 145.1(5) . .
O3 K1 O2 C2 -34.9(5) 3_757 .
O1 K1 O2 C2 -20.5(5) . .
O1 K1 O2 C2 159.5(5) 3_757 .
O2 K1 O2 C2 -159(10) 3_757 .
N1 K1 O2 C2 -101.5(5) 3_757 .
N1 K1 O2 C2 78.6(5) . .
O3 K1 O2 C3 21.3(5) . .
O3 K1 O2 C3 -158.7(5) 3_757 .
O1 K1 O2 C3 -144.3(5) . .
O1 K1 O2 C3 35.7(5) 3_757 .
O2 K1 O2 C3 77(10) 3_757 .
N1 K1 O2 C3 134.7(5) 3_757 .
N1 K1 O2 C3 -45.3(5) . .
O3 K1 O3 C4 82(15) 3_757 .
O1 K1 O3 C4 27.3(6) . .
O1 K1 O3 C4 -152.7(6) 3_757 .
O2 K1 O3 C4 -167.3(5) 3_757 .
O2 K1 O3 C4 12.7(5) . .
N1 K1 O3 C4 -61.5(6) 3_757 .
N1 K1 O3 C4 118.5(6) . .
O3 K1 O3 C5 -138(15) 3_757 .
O1 K1 O3 C5 168.2(6) . .
O1 K1 O3 C5 -11.8(6) 3_757 .
O2 K1 O3 C5 -26.3(6) 3_757 .
O2 K1 O3 C5 153.7(6) . .
N1 K1 O3 C5 79.5(6) 3_757 .
N1 K1 O3 C5 -100.5(6) . .
C6 O1 C1 C2 177.7(7) 3_757 .
K1 O1 C1 C2 47.1(8) . .
C3 O2 C2 C1 177.5(7) . .
K1 O2 C2 C1 53.8(8) . .
O1 C1 C2 O2 -69.2(9) . .
C2 O2 C3 C4 -176.7(7) . .
K1 O2 C3 C4 -52.6(8) . .
C5 O3 C4 C3 171.7(7) . .
K1 O3 C4 C3 -45.2(8) . .
O2 C3 C4 O3 66.3(9) . .
C4 O3 C5 C6 -175.4(7) . .
K1 O3 C5 C6 42.2(9) . .
O3 C5 C6 O1 -60.6(9) . 3_757
O12 K2 O7 C24 -25.7(5) . .
O9 K2 O7 C24 169.0(5) . .
O8 K2 O7 C24 147.8(6) . .
O11 K2 O7 C24 -52.7(6) . .
O10 K2 O7 C24 -118.7(7) . .
N2 K2 O7 C24 -113.7(6) . .
N3 K2 O7 C24 38.0(6) . .
O12 K2 O7 C13 -153.9(6) . .
O9 K2 O7 C13 40.8(5) . .
O8 K2 O7 C13 19.5(5) . .
O11 K2 O7 C13 179.1(5) . .
O10 K2 O7 C13 113.1(8) . .
N2 K2 O7 C13 118.1(5) . .
N3 K2 O7 C13 -90.2(5) . .
O12 K2 O8 C14 22.0(5) . .
O9 K2 O8 C14 -142.6(5) . .
O11 K2 O8 C14 -58.9(8) . .
O10 K2 O8 C14 -145.8(5) . .
O7 K2 O8 C14 15.7(5) . .
N2 K2 O8 C14 -48.2(5) . .
N3 K2 O8 C14 123.5(5) . .
O12 K2 O8 C15 154.4(5) . .
O9 K2 O8 C15 -10.2(5) . .
O11 K2 O8 C15 73.6(8) . .
O10 K2 O8 C15 -13.3(6) . .
O7 K2 O8 C15 148.1(5) . .
N2 K2 O8 C15 84.2(5) . .
N3 K2 O8 C15 -104.1(5) . .
O12 K2 O9 C17 122.5(9) . .
O8 K2 O9 C17 -149.2(6) . .
O11 K2 O9 C17 52.0(6) . .
O10 K2 O9 C17 27.6(5) . .
O7 K2 O9 C17 -170.0(5) . .
N2 K2 O9 C17 128.2(6) . .
N3 K2 O9 C17 -33.7(6) . .
O12 K2 O9 C16 -112.5(9) . .
O8 K2 O9 C16 -24.2(5) . .
O11 K2 O9 C16 177.0(5) . .
O10 K2 O9 C16 152.6(5) . .
O7 K2 O9 C16 -45.0(5) . .
N2 K2 O9 C16 -106.8(5) . .
N3 K2 O9 C16 91.3(5) . .
O12 K2 O10 C18 -156.9(6) . .
O9 K2 O10 C18 7.3(5) . .
O8 K2 O10 C18 10.5(6) . .
O11 K2 O10 C18 -147.2(6) . .
O7 K2 O10 C18 -73.5(9) . .
N2 K2 O10 C18 -78.1(6) . .
N3 K2 O10 C18 127.4(6) . .
O12 K2 O10 C19 -27.5(7) . .
O9 K2 O10 C19 136.7(6) . .
O8 K2 O10 C19 139.9(6) . .
O11 K2 O10 C19 -17.8(6) . .
O7 K2 O10 C19 56.0(10) . .
N2 K2 O10 C19 51.4(6) . .
N3 K2 O10 C19 -103.1(6) . .
O12 K2 O11 C21 27.9(6) . .
O9 K2 O11 C21 -166.8(6) . .
O8 K2 O11 C21 119.3(7) . .
O10 K2 O11 C21 -142.5(6) . .
O7 K2 O11 C21 54.3(6) . .
N2 K2 O11 C21 108.4(6) . .
N3 K2 O11 C21 -62.8(6) . .
O12 K2 O11 C20 152.2(6) . .
O9 K2 O11 C20 -42.5(6) . .
O8 K2 O11 C20 -116.4(7) . .
O10 K2 O11 C20 -18.2(6) . .
O7 K2 O11 C20 178.6(6) . .
N2 K2 O11 C20 -127.3(6) . .
N3 K2 O11 C20 61.5(6) . .
O9 K2 O12 C23 66.5(12) . .
O8 K2 O12 C23 -14.5(6) . .
O11 K2 O12 C23 143.7(6) . .
O10 K2 O12 C23 153.3(6) . .
O7 K2 O12 C23 -8.1(6) . .
N2 K2 O12 C23 60.6(6) . .
N3 K2 O12 C23 -136.3(6) . .
O9 K2 O12 C22 -72.6(12) . .
O8 K2 O12 C22 -153.6(6) . .
O11 K2 O12 C22 4.6(6) . .
O10 K2 O12 C22 14.2(6) . .
O7 K2 O12 C22 -147.2(6) . .
N2 K2 O12 C22 -78.5(6) . .
N3 K2 O12 C22 84.6(6) . .
C24 O7 C13 C14 -178.8(7) . .
K2 O7 C13 C14 -51.0(8) . .
C15 O8 C14 C13 178.8(7) . .
K2 O8 C14 C13 -47.8(8) . .
O7 C13 C14 O8 66.0(9) . .
C14 O8 C15 C16 178.0(7) . .
K2 O8 C15 C16 43.2(8) . .
C17 O9 C16 C15 -178.4(7) . .
K2 O9 C16 C15 56.9(7) . .
O8 C15 C16 O9 -69.0(8) . .
C16 O9 C17 C18 175.5(7) . .
K2 O9 C17 C18 -60.4(8) . .
C19 O10 C18 C17 -169.9(8) . .
K2 O10 C18 C17 -39.8(9) . .
O9 C17 C18 O10 68.2(10) . .
C18 O10 C19 C20 -178.6(8) . .
K2 O10 C19 C20 50.6(9) . .
C21 O11 C20 C19 173.5(8) . .
K2 O11 C20 C19 51.2(9) . .
O10 C19 C20 O11 -69.4(10) . .
C20 O11 C21 C22 175.3(8) . .
K2 O11 C21 C22 -59.5(8) . .
C23 O12 C22 C21 -177.4(7) . .
K2 O12 C22 C21 -35.5(9) . .
O11 C21 C22 O12 65.7(10) . .
C22 O12 C23 C24 -179.1(7) . .
K2 O12 C23 C24 39.8(9) . .
C13 O7 C24 C23 -175.5(8) . .
K2 O7 C24 C23 55.8(9) . .
O12 C23 C24 O7 -63.8(10) . .
O13 K3 O13 C26 -50(6) 3_676 .
O15 K3 O13 C26 -34.6(6) . .
O15 K3 O13 C26 145.4(6) 3_676 .
O14 K3 O13 C26 -19.3(5) . .
O14 K3 O13 C26 160.6(5) 3_676 .
N4 K3 O13 C26 -130.4(6) . .
N4 K3 O13 C26 49.6(6) 3_676 .
C30 K3 O13 C26 -19.5(7) . .
C30 K3 O13 C26 160.5(7) 3_676 .
O13 K3 O13 C25 173(6) 3_676 .
O15 K3 O13 C25 -171.6(5) . .
O15 K3 O13 C25 8.4(5) 3_676 .
O14 K3 O13 C25 -156.4(5) . .
O14 K3 O13 C25 23.6(5) 3_676 .
N4 K3 O13 C25 92.6(5) . .
N4 K3 O13 C25 -87.4(5) 3_676 .
C30 K3 O13 C25 -156.6(5) . .
C30 K3 O13 C25 23.4(5) 3_676 .
O13 K3 O14 C28 37.4(6) 3_676 .
O13 K3 O14 C28 -142.6(6) . .
O15 K3 O14 C28 21.8(5) . .
O15 K3 O14 C28 -158.2(5) 3_676 .
O14 K3 O14 C28 149(7) 3_676 .
N4 K3 O14 C28 -64.9(6) . .
N4 K3 O14 C28 115.1(6) 3_676 .
C30 K3 O14 C28 37.3(5) . .
C30 K3 O14 C28 -142.7(5) 3_676 .
O13 K3 O14 C27 165.8(5) 3_676 .
O13 K3 O14 C27 -14.2(5) . .
O15 K3 O14 C27 150.2(5) . .
O15 K3 O14 C27 -29.8(5) 3_676 .
O14 K3 O14 C27 -82(7) 3_676 .
N4 K3 O14 C27 63.6(6) . .
N4 K3 O14 C27 -116.4(6) 3_676 .
C30 K3 O14 C27 165.7(5) . .
C30 K3 O14 C27 -14.3(5) 3_676 .
O13 K3 O15 C30 -27.0(4) 3_676 .
O13 K3 O15 C30 153.0(4) . .
O15 K3 O15 C30 -14(5) 3_676 .
O14 K3 O15 C30 137.6(5) . .
O14 K3 O15 C30 -42.4(5) 3_676 .
N4 K3 O15 C30 -115.8(5) . .
N4 K3 O15 C30 64.2(5) 3_676 .
C30 K3 O15 C30 180.000(4) 3_676 .
O13 K3 O15 C29 -152.2(6) 3_676 .
O13 K3 O15 C29 27.8(6) . .
O15 K3 O15 C29 -139(5) 3_676 .
O14 K3 O15 C29 12.4(5) . .
O14 K3 O15 C29 -167.6(5) 3_676 .
N4 K3 O15 C29 119.0(6) . .
N4 K3 O15 C29 -61.0(6) 3_676 .
C30 K3 O15 C29 -125.2(7) . .
C30 K3 O15 C29 54.8(7) 3_676 .
C26 O13 C25 C30 -179.5(7) . 3_676
K3 O13 C25 C30 -41.8(8) . 3_676
C25 O13 C26 C27 -170.9(7) . .
K3 O13 C26 C27 51.5(8) . .
C28 O14 C27 C26 175.0(6) . .
K3 O14 C27 C26 45.1(7) . .
O13 C26 C27 O14 -65.0(9) . .
C27 O14 C28 C29 178.2(6) . .
K3 O14 C28 C29 -53.0(7) . .
C30 O15 C29 C28 -166.6(7) . .
K3 O15 C29 C28 -44.1(9) . .
O14 C28 C29 O15 64.8(9) . .
C29 O15 C30 C25 -172.7(7) . 3_676
K3 O15 C30 C25 60.0(7) . 3_676
C29 O15 C30 K3 127.4(7) . .
O13 K3 C30 O15 143.6(6) 3_676 .
O13 K3 C30 O15 -36.4(6) . .
O15 K3 C30 O15 179.999(4) 3_676 .
O14 K3 C30 O15 -36.5(4) . .
O14 K3 C30 O15 143.5(4) 3_676 .
N4 K3 C30 O15 68.2(5) . .
N4 K3 C30 O15 -111.8(5) 3_676 .
C30 K3 C30 O15 -173(12) 3_676 .
O13 K3 C30 C25 20.3(5) 3_676 3_676
O13 K3 C30 C25 -159.7(5) . 3_676
O15 K3 C30 C25 -123.4(8) . 3_676
O15 K3 C30 C25 56.6(8) 3_676 3_676
O14 K3 C30 C25 -159.9(5) . 3_676
O14 K3 C30 C25 20.1(5) 3_676 3_676
N4 K3 C30 C25 -55.2(6) . 3_676
N4 K3 C30 C25 124.8(6) 3_676 3_676
C30 K3 C30 C25 63(12) 3_676 3_676
O3 K1 N1 C40 -132.2(7) . .
O3 K1 N1 C40 47.8(7) 3_757 .
O1 K1 N1 C40 -13.7(7) . .
O1 K1 N1 C40 166.3(7) 3_757 .
O2 K1 N1 C40 105.1(6) 3_757 .
O2 K1 N1 C40 -74.9(6) . .
N1 K1 N1 C40 -137(13) 3_757 .
O12 K2 N2 C41 172.5(8) . .
O9 K2 N2 C41 -6.1(7) . .
O8 K2 N2 C41 -66.8(7) . .
O11 K2 N2 C41 109.6(7) . .
O10 K2 N2 C41 53.3(7) . .
O7 K2 N2 C41 -125.3(8) . .
N3 K2 N2 C41 130.1(8) . .
K1 N1 C40 C41 -50.0(9) . .
K2 N2 C41 C40 -63.2(9) . .
N1 C40 C41 N2 -61.4(9) . .
O12 K2 N3 C42 -8(2) . .
O9 K2 N3 C42 166(2) . .
O8 K2 N3 C42 -128(2) . .
O11 K2 N3 C42 53(2) . .
O10 K2 N3 C42 115(2) . .
O7 K2 N3 C42 -59(2) . .
N2 K2 N3 C42 33(3) . .
K2 N3 C42 C42 74(3) . 3_767
O13 K3 N4 C44 -58.3(12) 3_676 .
O13 K3 N4 C44 121.7(12) . .
O15 K3 N4 C44 3.5(12) . .
O15 K3 N4 C44 -176.5(12) 3_676 .
O14 K3 N4 C44 63.3(12) . .
O14 K3 N4 C44 -116.7(12) 3_676 .
N4 K3 N4 C44 -30(10) 3_676 .
C30 K3 N4 C44 -17.6(13) . .
C30 K3 N4 C44 162.4(13) 3_676 .
K3 N4 C44 C45 -65.9(16) . .
N4 C44 C45 N5 -73.2(16) . .
