#------------------------------------------------------------------------------
#$Date: 2017-11-17 10:27:43 +0200 (Fri, 17 Nov 2017) $
#$Revision: 203260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548077.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_1548077
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
;
3(C18 H36 K N2 O6), (As4 Ge6 Ta), 2(C7 H8)
;
_chemical_formula_sum            'C68 H124 As4 Ge6 K3 N6 O18 Ta'
_chemical_formula_weight         2347.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.4890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7543(2)
_cell_length_b                   28.6077(5)
_cell_length_c                   22.9845(4)
_cell_measurement_reflns_used    82726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      1.42
_cell_volume                     9035.4(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'IPDS2 (Stoe)'
_diffrn_measurement_method       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  0.0704
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            148425
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.804
_diffrn_reflns_theta_min         1.424
_exptl_absorpt_coefficient_mu    4.829
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Coppens et al. (1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       plate
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         19185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0346
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13496
_reflns_number_total             19185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms10480-s4.cif
_cod_data_source_block           shelx-3
_cod_database_code               1548077
_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'
'-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_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
Ta1 Ta 0.42777(3) 0.78023(2) 0.32511(2) 0.02721(7) Uani 0.8770(14) 1 d . . P A
1
As1 As 0.28331(7) 0.80424(3) 0.26202(4) 0.03293(17) Uani 0.8770(14) 1 d . . P A
1
Ge2 Ge 0.33500(6) 0.87472(3) 0.32107(4) 0.03540(17) Uani 0.8770(14) 1 d . . P A
1
Ge3 Ge 0.44085(8) 0.84789(3) 0.40818(5) 0.0366(2) Uani 0.8770(14) 1 d . . P A 1
Ge4 Ge 0.53855(6) 0.86879(2) 0.32173(3) 0.03327(16) Uani 0.8770(14) 1 d . . P A
1
As5 As 0.56489(6) 0.79795(2) 0.26095(4) 0.03118(16) Uani 0.8770(14) 1 d . . P A
1
Ge6 Ge 0.42556(8) 0.84818(3) 0.22282(5) 0.03240(18) Uani 0.8770(14) 1 d . . P A
1
As7 As 0.43646(4) 0.75893(2) 0.43621(2) 0.03839(16) Uani 0.8770(14) 1 d . . P A
1
Ge8 Ge 0.52519(4) 0.69426(3) 0.38640(3) 0.03636(16) Uani 0.8770(14) 1 d . . P A
1
As9 As 0.41998(3) 0.69470(2) 0.29542(2) 0.03560(10) Uani 0.8770(14) 1 d . . P A
1
Ge10 Ge 0.33574(4) 0.69560(3) 0.38851(2) 0.03511(16) Uani 0.8770(14) 1 d . . P
A 1
Ta1A Ta 0.4222(2) 0.79324(10) 0.32616(15) 0.02721(7) Uani 0.1230(14) 1 d . . P
A 2
As1A As 0.2770(7) 0.8165(3) 0.2673(4) 0.03293(17) Uani 0.1230(14) 1 d . . P A 2
Ge2A Ge 0.3222(6) 0.8881(2) 0.3191(4) 0.03540(17) Uani 0.1230(14) 1 d . . P A 2
As3A As 0.4284(7) 0.8585(3) 0.4000(4) 0.0366(2) Uani 0.1230(14) 1 d . . P A 2
Ge4A Ge 0.5256(5) 0.8835(2) 0.3176(3) 0.03327(16) Uani 0.1230(14) 1 d . . P A 2
As5A As 0.5584(5) 0.8124(2) 0.2621(3) 0.03118(16) Uani 0.1230(14) 1 d . . P A 2
Ge6A Ge 0.4201(7) 0.8601(3) 0.2278(4) 0.03240(18) Uani 0.1230(14) 1 d . . P A 2
Ge7A Ge 0.5292(4) 0.7245(3) 0.3825(3) 0.0696(18) Uani 0.1230(14) 1 d . . P A 2
Ge8A Ge 0.3420(4) 0.7276(2) 0.3934(3) 0.0642(17) Uani 0.1230(14) 1 d . . P A 2
As9A As 0.41998(3) 0.69470(2) 0.29542(2) 0.03560(10) Uani 0.1230(14) 1 d . . P
A 2
Ge9B Ge 0.4286(6) 0.6505(3) 0.3816(4) 0.108(3) Uani 0.1230(14) 1 d . . P A 2
K1 K -0.07586(7) 0.83131(3) 0.50485(4) 0.0358(2) Uani 1 1 d . . . . .
N1 N -0.2402(3) 0.81449(14) 0.58190(17) 0.0422(9) Uani 1 1 d . . . . .
N2 N 0.0846(3) 0.85066(17) 0.4240(2) 0.0522(11) Uani 1 1 d . . . . .
C1 C -0.3189(4) 0.7975(2) 0.5421(3) 0.0548(14) Uani 1 1 d . . . . .
H1A H -0.3442 0.8239 0.5181 0.066 Uiso 1 1 calc R U . . .
H1B H -0.3728 0.7857 0.5653 0.066 Uiso 1 1 calc R U . . .
C2 C -0.2873(4) 0.7597(2) 0.5031(3) 0.0603(15) Uani 1 1 d . . . . .
H2A H -0.2566 0.7345 0.5271 0.072 Uiso 1 1 calc R U . . .
H2B H -0.3453 0.7464 0.4822 0.072 Uiso 1 1 calc R U . . .
O1 O -0.2192(3) 0.77512(15) 0.46090(16) 0.0624(10) Uani 1 1 d . . . . .
C3 C -0.2641(4) 0.7945(2) 0.4088(2) 0.0588(15) Uani 1 1 d . . . . .
H3A H -0.2885 0.8263 0.4163 0.071 Uiso 1 1 calc R U . . .
H3B H -0.3195 0.7747 0.3949 0.071 Uiso 1 1 calc R U . . .
C4 C -0.1874(4) 0.7959(2) 0.3638(2) 0.0585(15) Uani 1 1 d . . . . .
H4A H -0.1591 0.7644 0.3590 0.070 Uiso 1 1 calc R U . . .
H4B H -0.2169 0.8059 0.3258 0.070 Uiso 1 1 calc R U . . .
O2 O -0.1134(2) 0.82791(13) 0.38231(15) 0.0494(8) Uani 1 1 d . . . . .
C5 C -0.0353(4) 0.8292(2) 0.3448(2) 0.0561(14) Uani 1 1 d . . . . .
H5A H -0.0596 0.8387 0.3054 0.067 Uiso 1 1 calc R U . . .
H5B H -0.0067 0.7976 0.3419 0.067 Uiso 1 1 calc R U . . .
C6 C 0.0411(4) 0.8627(2) 0.3664(2) 0.0605(15) Uani 1 1 d . . . . .
H6A H 0.0932 0.8639 0.3381 0.073 Uiso 1 1 calc R U . . .
H6B H 0.0121 0.8943 0.3684 0.073 Uiso 1 1 calc R U . . .
C7 C -0.2621(4) 0.86101(19) 0.6031(2) 0.0516(13) Uani 1 1 d . . . . .
H7A H -0.3181 0.8589 0.6287 0.062 Uiso 1 1 calc R U . . .
H7B H -0.2819 0.8810 0.5695 0.062 Uiso 1 1 calc R U . . .
C8 C -0.1787(4) 0.8841(2) 0.6364(2) 0.0515(13) Uani 1 1 d . . . . .
H8A H -0.1961 0.9168 0.6457 0.062 Uiso 1 1 calc R U . . .
H8B H -0.1650 0.8673 0.6736 0.062 Uiso 1 1 calc R U . . .
O3 O -0.0946(3) 0.88362(12) 0.60275(15) 0.0492(9) Uani 1 1 d . . . . .
C9 C -0.0162(4) 0.9091(2) 0.6261(3) 0.0652(16) Uani 1 1 d . . . . .
H9A H -0.0095 0.9034 0.6686 0.078 Uiso 1 1 calc R U . . .
H9B H -0.0286 0.9429 0.6200 0.078 Uiso 1 1 calc R U . . .
C10 C 0.0753(5) 0.8961(3) 0.5989(3) 0.0729(19) Uani 1 1 d . . . . .
H10A H 0.1287 0.9163 0.6145 0.088 Uiso 1 1 calc R U . . .
H10B H 0.0918 0.8633 0.6089 0.088 Uiso 1 1 calc R U . . .
O4 O 0.0670(3) 0.90081(14) 0.53782(17) 0.0581(10) Uani 1 1 d . . . . .
C11 C 0.1560(4) 0.8915(2) 0.5104(3) 0.0629(16) Uani 1 1 d . . . . .
H11A H 0.1816 0.8607 0.5232 0.076 Uiso 1 1 calc R U . . .
H11B H 0.2048 0.9156 0.5221 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1398(4) 0.8918(2) 0.4462(3) 0.0589(15) Uani 1 1 d . . . . .
H12A H 0.1039 0.9206 0.4345 0.071 Uiso 1 1 calc R U . . .
H12B H 0.2036 0.8927 0.4279 0.071 Uiso 1 1 calc R U . . .
C13 C -0.2159(4) 0.7814(2) 0.6288(2) 0.0513(13) Uani 1 1 d . . . . .
H13A H -0.2485 0.7512 0.6196 0.062 Uiso 1 1 calc R U . . .
H13B H -0.2423 0.7933 0.6653 0.062 Uiso 1 1 calc R U . . .
C14 C -0.1091(4) 0.7726(2) 0.6388(2) 0.0526(13) Uani 1 1 d . . . . .
H14A H -0.0759 0.8018 0.6518 0.063 Uiso 1 1 calc R U . . .
H14B H -0.0981 0.7486 0.6694 0.063 Uiso 1 1 calc R U . . .
O5 O -0.0710(2) 0.75688(12) 0.58488(14) 0.0461(8) Uani 1 1 d . . . . .
C15 C 0.0241(4) 0.7382(2) 0.5926(2) 0.0559(14) Uani 1 1 d . . . . .
H15A H 0.0227 0.7091 0.6157 0.067 Uiso 1 1 calc R U . . .
H15B H 0.0674 0.7609 0.6134 0.067 Uiso 1 1 calc R U . . .
C16 C 0.0602(4) 0.7285(2) 0.5328(3) 0.0619(16) Uani 1 1 d . . . . .
H16A H 0.1190 0.7085 0.5360 0.074 Uiso 1 1 calc R U . . .
H16B H 0.0096 0.7118 0.5090 0.074 Uiso 1 1 calc R U . . .
O6 O 0.0826(3) 0.77133(13) 0.50633(15) 0.0503(9) Uani 1 1 d . . . . .
C17 C 0.1008(4) 0.7656(2) 0.4459(3) 0.0600(15) Uani 1 1 d . . . . .
H17A H 0.0389 0.7590 0.4239 0.072 Uiso 1 1 calc R U . . .
H17B H 0.1450 0.7387 0.4410 0.072 Uiso 1 1 calc R U . . .
C18 C 0.1461(4) 0.8089(2) 0.4222(3) 0.0563(14) Uani 1 1 d . . . . .
H18A H 0.2078 0.8152 0.4446 0.068 Uiso 1 1 calc R U . . .
H18B H 0.1624 0.8030 0.3813 0.068 Uiso 1 1 calc R U . . .
K2 K 0.43582(6) 0.55791(3) 0.63449(4) 0.0333(2) Uani 1 1 d . . . . .
N3 N 0.5900(3) 0.50810(14) 0.70770(18) 0.0422(9) Uani 1 1 d . . . . .
N4 N 0.2788(3) 0.60584(13) 0.56153(17) 0.0374(9) Uani 1 1 d . . . . .
C19 C 0.6850(3) 0.52504(18) 0.6909(2) 0.0456(12) Uani 1 1 d . . . . .
H19A H 0.7016 0.5097 0.6540 0.055 Uiso 1 1 calc R U . . .
H19B H 0.7346 0.5155 0.7212 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6907(3) 0.5766(2) 0.6830(3) 0.0519(13) Uani 1 1 d . . . . .
H20A H 0.6691 0.5925 0.7184 0.062 Uiso 1 1 calc R U . . .
H20B H 0.7589 0.5858 0.6771 0.062 Uiso 1 1 calc R U . . .
O7 O 0.6311(2) 0.59106(12) 0.63411(17) 0.0518(9) Uani 1 1 d . . . . .
C21 C 0.6335(4) 0.6406(2) 0.6288(3) 0.0625(16) Uani 1 1 d . . . . .
H21A H 0.7014 0.6510 0.6240 0.075 Uiso 1 1 calc R U . . .
H21B H 0.6103 0.6550 0.6648 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5731(4) 0.6563(2) 0.5794(3) 0.0618(16) Uani 1 1 d . . . . .
H22A H 0.5814 0.6903 0.5738 0.074 Uiso 1 1 calc R U . . .
H22B H 0.5926 0.6402 0.5436 0.074 Uiso 1 1 calc R U . . .
O8 O 0.4724(2) 0.64589(12) 0.58990(18) 0.0530(9) Uani 1 1 d . . . . .
C23 C 0.4148(4) 0.66072(19) 0.5425(3) 0.0509(13) Uani 1 1 d . . . . .
H23A H 0.4310 0.6425 0.5076 0.061 Uiso 1 1 calc R U . . .
H23B H 0.4283 0.6941 0.5346 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3093(4) 0.65464(17) 0.5539(2) 0.0436(11) Uani 1 1 d . . . . .
H24A H 0.2947 0.6724 0.5895 0.052 Uiso 1 1 calc R U . . .
H24B H 0.2702 0.6684 0.5211 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5780(4) 0.51779(19) 0.7698(2) 0.0457(12) Uani 1 1 d . . . . .
H25A H 0.6061 0.5489 0.7792 0.055 Uiso 1 1 calc R U . . .
H25B H 0.6153 0.4943 0.7932 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4748(4) 0.51698(19) 0.7869(2) 0.0466(12) Uani 1 1 d . . . . .
H26A H 0.4449 0.4865 0.7764 0.056 Uiso 1 1 calc R U . . .
H26B H 0.4720 0.5211 0.8296 0.056 Uiso 1 1 calc R U . . .
O9 O 0.4231(2) 0.55376(12) 0.75754(14) 0.0421(8) Uani 1 1 d . . . . .
C27 C 0.3253(4) 0.5566(2) 0.7765(2) 0.0549(15) Uani 1 1 d . . . . .
H27A H 0.3260 0.5625 0.8189 0.066 Uiso 1 1 calc R U . . .
H27B H 0.2910 0.5268 0.7685 0.066 Uiso 1 1 calc R U . . .
C28 C 0.2739(4) 0.5952(2) 0.7450(2) 0.0542(14) Uani 1 1 d . . . . .
H28A H 0.2094 0.6002 0.7615 0.065 Uiso 1 1 calc R U . . .
H28B H 0.3118 0.6245 0.7499 0.065 Uiso 1 1 calc R U . . .
O10 O 0.2618(2) 0.58434(11) 0.68475(13) 0.0355(7) Uani 1 1 d . . . . .
C29 C 0.1973(3) 0.61620(16) 0.6554(2) 0.0390(11) Uani 1 1 d . . . . .
H29A H 0.2228 0.6484 0.6599 0.047 Uiso 1 1 calc R U . . .
H29B H 0.1328 0.6150 0.6728 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1872(3) 0.60377(17) 0.5920(2) 0.0384(10) Uani 1 1 d . . . . .
H30A H 0.1603 0.5718 0.5882 0.046 Uiso 1 1 calc R U . . .
H30B H 0.1399 0.6254 0.5725 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5801(4) 0.45739(17) 0.6972(2) 0.0463(12) Uani 1 1 d . . . . .
H31A H 0.5243 0.4457 0.7188 0.056 Uiso 1 1 calc R U . . .
H31B H 0.6394 0.4416 0.7133 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5651(4) 0.44400(18) 0.6344(2) 0.0485(12) Uani 1 1 d . . . . .
H32A H 0.6192 0.4563 0.6119 0.058 Uiso 1 1 calc R U . . .
H32B H 0.5645 0.4095 0.6308 0.058 Uiso 1 1 calc R U . . .
O11 O 0.4739(2) 0.46286(11) 0.61142(14) 0.0407(7) Uani 1 1 d . . . . .
C33 C 0.4511(4) 0.44572(18) 0.5543(2) 0.0457(12) Uani 1 1 d . . . . .
H33A H 0.4515 0.4111 0.5546 0.055 Uiso 1 1 calc R U . . .
H33B H 0.5008 0.4565 0.5275 0.055 Uiso 1 1 calc R U . . .
C34 C 0.3531(4) 0.46306(16) 0.5340(2) 0.0436(11) Uani 1 1 d . . . . .
H34A H 0.3363 0.4503 0.4948 0.052 Uiso 1 1 calc R U . . .
H34B H 0.3036 0.4520 0.5608 0.052 Uiso 1 1 calc R U . . .
O12 O 0.3521(2) 0.51245(11) 0.53180(14) 0.0390(7) Uani 1 1 d . . . . .
C35 C 0.2638(4) 0.53006(18) 0.5073(2) 0.0452(12) Uani 1 1 d . . . . .
H35A H 0.2093 0.5203 0.5314 0.054 Uiso 1 1 calc R U . . .
H35B H 0.2521 0.5171 0.4677 0.054 Uiso 1 1 calc R U . . .
C36 C 0.2679(4) 0.58260(18) 0.5043(2) 0.0449(11) Uani 1 1 d . . . . .
H36A H 0.3232 0.5918 0.4806 0.054 Uiso 1 1 calc R U . . .
H36B H 0.2075 0.5941 0.4841 0.054 Uiso 1 1 calc R U . . .
K3 K 0.08005(7) 0.38272(3) 0.77835(4) 0.0359(2) Uani 1 1 d . . . . .
N5 N 0.0117(3) 0.47604(14) 0.72671(19) 0.0425(9) Uani 1 1 d . . . . .
N6 N 0.1467(3) 0.28929(14) 0.82846(19) 0.0435(9) Uani 1 1 d . . . . .
C37 C -0.0617(4) 0.46698(18) 0.6800(2) 0.0471(12) Uani 1 1 d . . . . .
H37A H -0.0282 0.4567 0.6449 0.056 Uiso 1 1 calc R U . . .
H37B H -0.0958 0.4966 0.6702 0.056 Uiso 1 1 calc R U . . .
C38 C -0.1356(4) 0.43106(19) 0.6942(2) 0.0490(12) Uani 1 1 d . . . . .
H38A H -0.1705 0.4411 0.7289 0.059 Uiso 1 1 calc R U . . .
H38B H -0.1837 0.4277 0.6612 0.059 Uiso 1 1 calc R U . . .
O13 O -0.0896(2) 0.38773(12) 0.70553(16) 0.0486(8) Uani 1 1 d . . . . .
C39 C -0.1599(4) 0.3534(2) 0.7218(3) 0.0587(15) Uani 1 1 d . . . . .
H39A H -0.2165 0.3541 0.6937 0.070 Uiso 1 1 calc R U . . .
H39B H -0.1833 0.3609 0.7609 0.070 Uiso 1 1 calc R U . . .
C40 C -0.1162(4) 0.3069(2) 0.7226(3) 0.0568(14) Uani 1 1 d . . . . .
H40A H -0.1670 0.2830 0.7281 0.068 Uiso 1 1 calc R U . . .
H40B H -0.0861 0.3007 0.6850 0.068 Uiso 1 1 calc R U . . .
O14 O -0.0439(3) 0.30411(12) 0.76910(16) 0.0493(9) Uani 1 1 d . . . . .
C41 C 0.0014(4) 0.25944(18) 0.7724(3) 0.0521(13) Uani 1 1 d . . . . .
H41A H 0.0410 0.2546 0.7379 0.063 Uiso 1 1 calc R U . . .
H41B H -0.0489 0.2347 0.7725 0.063 Uiso 1 1 calc R U . . .
C42 C 0.0645(4) 0.25627(18) 0.8263(3) 0.0504(13) Uani 1 1 d . . . . .
H42A H 0.0242 0.2621 0.8602 0.061 Uiso 1 1 calc R U . . .
H42B H 0.0905 0.2241 0.8298 0.061 Uiso 1 1 calc R U . . .
C43 C -0.0307(4) 0.50283(18) 0.7735(2) 0.0512(13) Uani 1 1 d . . . . .
H43A H -0.0960 0.4901 0.7808 0.061 Uiso 1 1 calc R U . . .
H43B H -0.0390 0.5357 0.7608 0.061 Uiso 1 1 calc R U . . .
C44 C 0.0310(4) 0.50174(18) 0.8300(3) 0.0551(14) Uani 1 1 d . . . . .
H44A H 0.0987 0.5110 0.8226 0.066 Uiso 1 1 calc R U . . .
H44B H 0.0046 0.5239 0.8584 0.066 Uiso 1 1 calc R U . . .
O15 O 0.0293(3) 0.45510(12) 0.85265(15) 0.0485(8) Uani 1 1 d . . . . .
C45 C 0.0803(4) 0.45278(19) 0.9079(2) 0.0546(14) Uani 1 1 d . . . . .
H45A H 0.0529 0.4760 0.9347 0.066 Uiso 1 1 calc R U . . .
H45B H 0.1498 0.4605 0.9034 0.066 Uiso 1 1 calc R U . . .
C46 C 0.0722(4) 0.40589(18) 0.9327(2) 0.0498(13) Uani 1 1 d . . . . .
H46A H 0.0987 0.4058 0.9734 0.060 Uiso 1 1 calc R U . . .
H46B H 0.0029 0.3966 0.9328 0.060 Uiso 1 1 calc R U . . .
O16 O 0.1248(2) 0.37342(12) 0.89901(14) 0.0448(8) Uani 1 1 d . . . . .
C47 C 0.1222(4) 0.32771(18) 0.9233(2) 0.0457(12) Uani 1 1 d . . . . .
H47A H 0.0544 0.3161 0.9223 0.055 Uiso 1 1 calc R U . . .
H47B H 0.1470 0.3285 0.9644 0.055 Uiso 1 1 calc R U . . .
C48 C 0.1837(4) 0.29581(18) 0.8890(2) 0.0490(12) Uani 1 1 d . . . . .
H48A H 0.2505 0.3086 0.8887 0.059 Uiso 1 1 calc R U . . .
H48B H 0.1874 0.2650 0.9085 0.059 Uiso 1 1 calc R U . . .
C49 C 0.0935(4) 0.50180(18) 0.7035(3) 0.0518(13) Uani 1 1 d . . . . .
H49A H 0.1283 0.5184 0.7359 0.062 Uiso 1 1 calc R U . . .
H49B H 0.0677 0.5256 0.6756 0.062 Uiso 1 1 calc R U . . .
C50 C 0.1644(4) 0.47156(18) 0.6734(2) 0.0495(13) Uani 1 1 d . . . . .
H50A H 0.1303 0.4543 0.6413 0.059 Uiso 1 1 calc R U . . .
H50B H 0.2152 0.4913 0.6566 0.059 Uiso 1 1 calc R U . . .
O17 O 0.2077(2) 0.43976(11) 0.71347(14) 0.0410(7) Uani 1 1 d . . . . .
C51 C 0.2838(3) 0.41364(18) 0.6885(2) 0.0448(12) Uani 1 1 d . . . . .
H51A H 0.3352 0.4352 0.6760 0.054 Uiso 1 1 calc R U . . .
H51B H 0.2577 0.3966 0.6538 0.054 Uiso 1 1 calc R U . . .
C52 C 0.3260(3) 0.38005(18) 0.7314(2) 0.0457(12) Uani 1 1 d . . . . .
H52A H 0.3829 0.3644 0.7150 0.055 Uiso 1 1 calc R U . . .
H52B H 0.3486 0.3970 0.7670 0.055 Uiso 1 1 calc R U . . .
O18 O 0.2563(2) 0.34606(11) 0.74587(15) 0.0423(8) Uani 1 1 d . . . . .
C53 C 0.3000(4) 0.30850(18) 0.7784(3) 0.0504(13) Uani 1 1 d . . . . .
H53A H 0.3303 0.3206 0.8152 0.060 Uiso 1 1 calc R U . . .
H53B H 0.3517 0.2940 0.7557 0.060 Uiso 1 1 calc R U . . .
C54 C 0.2244(4) 0.27231(17) 0.7916(3) 0.0520(13) Uani 1 1 d . . . . .
H54A H 0.1944 0.2608 0.7544 0.062 Uiso 1 1 calc R U . . .
H54B H 0.2573 0.2455 0.8114 0.062 Uiso 1 1 calc R U . . .
C1_1 C 0.1060(4) 0.3931(2) 0.4957(2) 0.105(3) Uani 1 1 d G . . . .
C2_1 C 0.0232(4) 0.3985(2) 0.5276(3) 0.095(3) Uani 1 1 d G . . . .
H2_1 H -0.0266 0.4195 0.5146 0.114 Uiso 1 1 calc R U . . .
C3_1 C 0.0133(4) 0.3732(2) 0.5786(2) 0.106(3) Uani 1 1 d G . . . .
H3_1 H -0.0433 0.3769 0.6004 0.127 Uiso 1 1 calc R U . . .
C4_1 C 0.0862(5) 0.3425(2) 0.5977(2) 0.110(3) Uani 1 1 d G . . . .
H4_1 H 0.0794 0.3252 0.6326 0.132 Uiso 1 1 calc R U . . .
C5_1 C 0.1690(4) 0.33706(19) 0.5658(3) 0.111(3) Uani 1 1 d G . . . .
H5_1 H 0.2188 0.3161 0.5789 0.133 Uiso 1 1 calc R U . . .
C6_1 C 0.1789(3) 0.3624(2) 0.5148(3) 0.128(4) Uani 1 1 d G . . . .
H6_1 H 0.2355 0.3587 0.4930 0.153 Uiso 1 1 calc R U . . .
C7_1 C 0.1045(7) 0.4193(3) 0.4375(3) 0.111(3) Uani 1 1 d . . . . .
H7A_1 H 0.0646 0.4475 0.4403 0.166 Uiso 1 1 calc R U . . .
H7B_1 H 0.0769 0.3990 0.4067 0.166 Uiso 1 1 calc R U . . .
H7C_1 H 0.1710 0.4280 0.4285 0.166 Uiso 1 1 calc R U . . .
C1_2 C 0.7251(3) 0.98052(15) 0.53422(19) 0.0668(17) Uani 1 1 d G . . . .
C2_2 C 0.6613(3) 0.95495(17) 0.4980(2) 0.079(2) Uani 1 1 d G . . . .
H2_2 H 0.5935 0.9553 0.5044 0.095 Uiso 1 1 calc R U . . .
C3_2 C 0.6967(5) 0.92885(16) 0.4526(2) 0.100(3) Uani 1 1 d G . . . .
H3_2 H 0.6532 0.9114 0.4278 0.120 Uiso 1 1 calc R U . . .
C4_2 C 0.7959(6) 0.92832(18) 0.44326(19) 0.111(3) Uani 1 1 d G . . . .
H4_2 H 0.8201 0.9105 0.4122 0.133 Uiso 1 1 calc R U . . .
C5_2 C 0.8597(3) 0.9539(2) 0.4794(3) 0.103(3) Uani 1 1 d G . . . .
H5_2 H 0.9274 0.9535 0.4731 0.123 Uiso 1 1 calc R U . . .
C6_2 C 0.8242(3) 0.97999(16) 0.5249(2) 0.081(2) Uani 1 1 d G . . . .
H6_2 H 0.8678 0.9975 0.5496 0.097 Uiso 1 1 calc R U . . .
C7_2 C 0.6893(9) 1.0068(3) 0.5844(4) 0.132(4) Uani 1 1 d . . . . .
H7A_2 H 0.6513 1.0338 0.5703 0.198 Uiso 1 1 calc R U . . .
H7B_2 H 0.7448 1.0176 0.6090 0.198 Uiso 1 1 calc R U . . .
H7C_2 H 0.6481 0.9864 0.6071 0.198 Uiso 1 1 calc R U . . .
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'
Ta Ta -0.7052 6.5227 '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
As5 Ta1 As1 101.71(3) . .
As5 Ta1 As9 93.503(18) . .
As1 Ta1 As9 94.90(2) . .
As5 Ta1 As7 128.22(3) . .
As1 Ta1 As7 128.96(3) . .
As9 Ta1 As7 92.14(2) . .
As5 Ta1 Ge3 103.98(3) . .
As1 Ta1 Ge3 103.76(2) . .
As9 Ta1 Ge3 151.00(2) . .
As7 Ta1 Ge3 58.87(2) . .
As5 Ta1 Ge4 53.66(2) . .
As1 Ta1 Ge4 98.42(2) . .
As9 Ta1 Ge4 146.42(2) . .
As7 Ta1 Ge4 102.87(2) . .
Ge3 Ta1 Ge4 52.45(3) . .
As5 Ta1 Ge2 97.50(2) . .
As1 Ta1 Ge2 53.63(2) . .
As9 Ta1 Ge2 148.16(3) . .
As7 Ta1 Ge2 103.99(3) . .
Ge3 Ta1 Ge2 52.64(2) . .
Ge4 Ta1 Ge2 56.26(2) . .
As5 Ta1 Ge6 52.96(3) . .
As1 Ta1 Ge6 52.97(3) . .
As9 Ta1 Ge6 114.07(2) . .
As7 Ta1 Ge6 153.78(2) . .
Ge3 Ta1 Ge6 94.92(2) . .
Ge4 Ta1 Ge6 54.69(3) . .
Ge2 Ta1 Ge6 53.82(2) . .
As5 Ta1 Ge8 96.12(2) . .
As1 Ta1 Ge8 142.64(2) . .
As9 Ta1 Ge8 51.115(17) . .
As7 Ta1 Ge8 51.286(18) . .
Ge3 Ta1 Ge8 103.35(2) . .
Ge4 Ta1 Ge8 118.49(2) . .
Ge2 Ta1 Ge8 154.77(3) . .
Ge6 Ta1 Ge8 147.48(2) . .
As5 Ta1 Ge10 139.935(18) . .
As1 Ta1 Ge10 98.94(3) . .
As9 Ta1 Ge10 50.609(16) . .
As7 Ta1 Ge10 50.783(18) . .
Ge3 Ta1 Ge10 103.89(3) . .
Ge4 Ta1 Ge10 153.62(2) . .
Ge2 Ta1 Ge10 122.32(2) . .
Ge6 Ta1 Ge10 149.70(3) . .
Ge8 Ta1 Ge10 49.498(16) . .
Ta1 As1 Ge2 73.07(3) . .
Ta1 As1 Ge6 74.66(4) . .
Ge2 As1 Ge6 65.68(3) . .
As1 Ge2 Ge3 108.77(4) . .
As1 Ge2 Ge6 57.32(3) . .
Ge3 Ge2 Ge6 107.51(4) . .
As1 Ge2 Ge4 102.31(3) . .
Ge3 Ge2 Ge4 55.95(3) . .
Ge6 Ge2 Ge4 59.80(3) . .
As1 Ge2 Ta1 53.29(3) . .
Ge3 Ge2 Ta1 58.23(3) . .
Ge6 Ge2 Ta1 64.23(2) . .
Ge4 Ge2 Ta1 61.336(19) . .
Ge4 Ge3 Ge2 67.29(3) . .
Ge4 Ge3 As7 116.24(4) . .
Ge2 Ge3 As7 117.85(5) . .
Ge4 Ge3 Ta1 68.67(3) . .
Ge2 Ge3 Ta1 69.13(3) . .
As7 Ge3 Ta1 58.73(2) . .
As5 Ge4 Ge3 110.13(4) . .
As5 Ge4 Ge6 57.06(3) . .
Ge3 Ge4 Ge6 107.36(5) . .
As5 Ge4 Ge2 102.43(4) . .
Ge3 Ge4 Ge2 56.76(3) . .
Ge6 Ge4 Ge2 58.83(3) . .
As5 Ge4 Ta1 53.64(2) . .
Ge3 Ge4 Ta1 58.88(3) . .
Ge6 Ge4 Ta1 64.33(3) . .
Ge2 Ge4 Ta1 62.41(2) . .
Ta1 As5 Ge4 72.69(3) . .
Ta1 As5 Ge6 74.86(3) . .
Ge4 As5 Ge6 66.76(3) . .
As5 Ge6 As1 100.45(4) . .
As5 Ge6 Ge2 103.76(5) . .
As1 Ge6 Ge2 57.00(3) . .
As5 Ge6 Ge4 56.18(3) . .
As1 Ge6 Ge4 103.28(5) . .
Ge2 Ge6 Ge4 61.37(3) . .
As5 Ge6 Ta1 52.19(3) . .
As1 Ge6 Ta1 52.37(3) . .
Ge2 Ge6 Ta1 61.95(3) . .
Ge4 Ge6 Ta1 60.98(3) . .
Ge10 As7 Ge8 62.57(2) . .
Ge10 As7 Ta1 74.98(2) . .
Ge8 As7 Ta1 74.37(2) . .
Ge10 As7 Ge3 127.72(4) . .
Ge8 As7 Ge3 125.70(4) . .
Ta1 As7 Ge3 62.40(3) . .
As9 Ge8 As7 95.88(3) . .
As9 Ge8 Ge10 58.07(2) . .
As7 Ge8 Ge10 58.44(2) . .
As9 Ge8 Ta1 52.58(2) . .
As7 Ge8 Ta1 54.34(2) . .
Ge10 Ge8 Ta1 65.52(2) . .
Ge10 As9 Ge8 63.35(2) . .
Ge10 As9 Ta1 76.94(2) . .
Ge8 As9 Ta1 76.31(2) . .
As9 Ge10 As7 96.60(3) . .
As9 Ge10 Ge8 58.58(2) . .
As7 Ge10 Ge8 58.99(2) . .
As9 Ge10 Ta1 52.455(19) . .
As7 Ge10 Ta1 54.232(19) . .
Ge8 Ge10 Ta1 64.99(2) . .
As1A Ta1A As5A 103.2(3) . .
As1A Ta1A As3A 100.0(3) . .
As5A Ta1A As3A 103.4(3) . .
As1A Ta1A Ge8A 99.2(3) . .
As5A Ta1A Ge8A 145.8(2) . .
As3A Ta1A Ge8A 97.6(3) . .
As1A Ta1A Ge7A 149.3(3) . .
As5A Ta1A Ge7A 92.0(2) . .
As3A Ta1A Ge7A 102.2(3) . .
Ge8A Ta1A Ge7A 57.0(2) . .
As1A Ta1A Ge4A 96.3(2) . .
As5A Ta1A Ge4A 52.7(2) . .
As3A Ta1A Ge4A 52.9(3) . .
Ge8A Ta1A Ge4A 148.8(2) . .
Ge7A Ta1A Ge4A 114.0(2) . .
As1A Ta1A Ge6A 54.8(3) . .
As5A Ta1A Ge6A 52.4(3) . .
As3A Ta1A Ge6A 92.0(2) . .
Ge8A Ta1A Ge6A 153.7(3) . .
Ge7A Ta1A Ge6A 144.0(3) . .
Ge4A Ta1A Ge6A 51.3(2) . .
As1A Ta1A Ge2A 51.2(2) . .
As5A Ta1A Ge2A 97.0(2) . .
As3A Ta1A Ge2A 51.6(3) . .
Ge8A Ta1A Ge2A 117.1(2) . .
Ge7A Ta1A Ge2A 153.6(3) . .
Ge4A Ta1A Ge2A 55.7(2) . .
Ge6A Ta1A Ge2A 52.7(2) . .
Ge2A As1A Ta1A 76.9(3) . .
Ge2A As1A Ge6A 64.9(3) . .
Ta1A As1A Ge6A 72.8(4) . .
As1A Ge2A As3A 102.1(4) . .
As1A Ge2A Ge6A 59.3(3) . .
As3A Ge2A Ge6A 100.8(4) . .
As1A Ge2A Ge4A 100.8(3) . .
As3A Ge2A Ge4A 55.5(3) . .
Ge6A Ge2A Ge4A 55.8(3) . .
As1A Ge2A Ta1A 51.8(3) . .
As3A Ge2A Ta1A 53.2(3) . .
Ge6A Ge2A Ta1A 62.0(2) . .
Ge4A Ge2A Ta1A 60.62(18) . .
Ge2A As3A Ge4A 69.2(3) . .
Ge2A As3A Ta1A 75.2(3) . .
Ge4A As3A Ta1A 72.6(3) . .
As5A Ge4A As3A 106.1(3) . .
As5A Ge4A Ge6A 58.3(3) . .
As3A Ge4A Ge6A 103.7(4) . .
As5A Ge4A Ge2A 104.6(3) . .
As3A Ge4A Ge2A 55.3(3) . .
Ge6A Ge4A Ge2A 59.4(3) . .
As5A Ge4A Ta1A 53.9(2) . .
As3A Ge4A Ta1A 54.5(3) . .
Ge6A Ge4A Ta1A 64.4(3) . .
Ge2A Ge4A Ta1A 63.7(2) . .
Ge6A As5A Ge4A 63.1(3) . .
Ge6A As5A Ta1A 73.7(3) . .
Ge4A As5A Ta1A 73.4(2) . .
As5A Ge6A As1A 102.5(4) . .
As5A Ge6A Ge4A 58.7(3) . .
As1A Ge6A Ge4A 105.2(4) . .
As5A Ge6A Ge2A 109.1(5) . .
As1A Ge6A Ge2A 55.8(3) . .
Ge4A Ge6A Ge2A 64.8(3) . .
As5A Ge6A Ta1A 53.9(3) . .
As1A Ge6A Ta1A 52.4(3) . .
Ge4A Ge6A Ta1A 64.3(3) . .
Ge2A Ge6A Ta1A 65.2(3) . .
Ge9B Ge7A Ge8A 59.0(3) . .
Ge9B Ge7A Ta1A 108.3(3) . .
Ge8A Ge7A Ta1A 60.56(18) . .
Ge9B Ge8A Ge7A 59.1(3) . .
Ge9B Ge8A Ta1A 109.9(2) . .
Ge7A Ge8A Ta1A 62.4(2) . .
Ge8A Ge9B Ge7A 61.9(3) . .
O1 K1 O3 122.78(12) . .
O1 K1 O6 101.34(13) . .
O3 K1 O6 115.60(12) . .
O1 K1 O5 77.92(12) . .
O3 K1 O5 82.88(11) . .
O6 K1 O5 61.77(10) . .
O1 K1 O2 60.78(11) . .
O3 K1 O2 144.86(11) . .
O6 K1 O2 95.72(11) . .
O5 K1 O2 128.33(11) . .
O1 K1 O4 171.27(13) . .
O3 K1 O4 59.34(11) . .
O6 K1 O4 84.08(11) . .
O5 K1 O4 110.77(12) . .
O2 K1 O4 112.18(11) . .
O1 K1 N1 64.23(12) . .
O3 K1 N1 59.66(11) . .
O6 K1 N1 120.70(11) . .
O5 K1 N1 58.99(10) . .
O2 K1 N1 118.36(11) . .
O4 K1 N1 118.95(11) . .
O1 K1 N2 114.99(12) . .
O3 K1 N2 120.61(12) . .
O6 K1 N2 61.47(12) . .
O5 K1 N2 123.22(12) . .
O2 K1 N2 59.93(12) . .
O4 K1 N2 61.47(12) . .
N1 K1 N2 177.68(13) . .
O1 K1 C17 92.56(14) . .
O3 K1 C17 136.69(14) . .
O6 K1 C17 24.19(13) . .
O5 K1 C17 81.07(12) . .
O2 K1 C17 71.84(13) . .
O4 K1 C17 89.73(13) . .
N1 K1 C17 136.34(13) . .
N2 K1 C17 45.32(13) . .
O1 K1 C10 163.19(14) . .
O3 K1 C10 42.90(13) . .
O6 K1 C10 82.73(15) . .
O5 K1 C10 90.02(16) . .
O2 K1 C10 135.52(14) . .
O4 K1 C10 23.34(14) . .
N1 K1 C10 99.56(13) . .
N2 K1 C10 81.38(14) . .
C17 K1 C10 97.13(16) . .
O1 K1 C3 22.51(13) . .
O3 K1 C3 126.46(13) . .
O6 K1 C3 112.44(14) . .
O5 K1 C3 100.43(13) . .
O2 K1 C3 42.74(11) . .
O4 K1 C3 148.79(13) . .
N1 K1 C3 76.44(13) . .
N2 K1 C3 102.08(13) . .
C17 K1 C3 95.98(16) . .
C10 K1 C3 164.36(17) . .
O1 K1 C16 86.84(15) . .
O3 K1 C16 112.06(14) . .
O6 K1 C16 21.88(11) . .
O5 K1 C16 41.64(10) . .
O2 K1 C16 102.94(13) . .
O4 K1 C16 100.23(14) . .
N1 K1 C16 99.64(12) . .
N2 K1 C16 82.42(13) . .
C17 K1 C16 39.61(13) . .
C10 K1 C16 91.89(18) . .
C3 K1 C16 103.66(16) . .
C7 N1 C13 113.0(4) . .
C7 N1 C1 110.8(4) . .
C13 N1 C1 112.5(4) . .
C7 N1 K1 103.0(3) . .
C13 N1 K1 112.8(3) . .
C1 N1 K1 104.0(3) . .
C18 N2 C6 112.2(5) . .
C18 N2 C12 111.8(4) . .
C6 N2 C12 107.9(5) . .
C18 N2 K1 108.0(3) . .
C6 N2 K1 108.6(3) . .
C12 N2 K1 108.3(3) . .
N1 C1 C2 113.0(5) . .
N1 C1 H1A 109.0 . .
C2 C1 H1A 109.0 . .
N1 C1 H1B 109.0 . .
C2 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
O1 C2 C1 113.6(5) . .
O1 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
O1 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C3 O1 C2 114.2(4) . .
C3 O1 K1 111.3(3) . .
C2 O1 K1 114.4(3) . .
O1 C3 C4 107.1(5) . .
O1 C3 K1 46.2(2) . .
C4 C3 K1 84.5(3) . .
O1 C3 H3A 110.3 . .
C4 C3 H3A 110.3 . .
K1 C3 H3A 81.9 . .
O1 C3 H3B 110.3 . .
C4 C3 H3B 110.3 . .
K1 C3 H3B 156.2 . .
H3A C3 H3B 108.5 . .
O2 C4 C3 109.0(5) . .
O2 C4 H4A 109.9 . .
C3 C4 H4A 109.9 . .
O2 C4 H4B 109.9 . .
C3 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
C5 O2 C4 112.9(4) . .
C5 O2 K1 119.7(3) . .
C4 O2 K1 114.6(3) . .
O2 C5 C6 111.0(5) . .
O2 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
O2 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
N2 C6 C5 113.8(5) . .
N2 C6 H6A 108.8 . .
C5 C6 H6A 108.8 . .
N2 C6 H6B 108.8 . .
C5 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
N1 C7 C8 114.1(4) . .
N1 C7 H7A 108.7 . .
C8 C7 H7A 108.7 . .
N1 C7 H7B 108.7 . .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
O3 C8 C7 109.8(4) . .
O3 C8 H8A 109.7 . .
C7 C8 H8A 109.7 . .
O3 C8 H8B 109.7 . .
C7 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C9 O3 C8 114.9(4) . .
C9 O3 K1 120.5(3) . .
C8 O3 K1 124.4(3) . .
O3 C9 C10 111.3(5) . .
O3 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
O3 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
O4 C10 C9 111.4(5) . .
O4 C10 K1 53.9(3) . .
C9 C10 K1 84.3(3) . .
O4 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
K1 C10 H10A 162.4 . .
O4 C10 H10B 109.4 . .
C9 C10 H10B 109.4 . .
K1 C10 H10B 76.4 . .
H10A C10 H10B 108.0 . .
C10 O4 C11 112.8(5) . .
C10 O4 K1 102.8(3) . .
C11 O4 K1 110.2(3) . .
O4 C11 C12 110.1(5) . .
O4 C11 H11A 109.6 . .
C12 C11 H11A 109.6 . .
O4 C11 H11B 109.6 . .
C12 C11 H11B 109.6 . .
H11A C11 H11B 108.2 . .
N2 C12 C11 113.0(5) . .
N2 C12 H12A 109.0 . .
C11 C12 H12A 109.0 . .
N2 C12 H12B 109.0 . .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
N1 C13 C14 114.4(4) . .
N1 C13 H13A 108.7 . .
C14 C13 H13A 108.7 . .
N1 C13 H13B 108.7 . .
C14 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
O5 C14 C13 108.1(4) . .
O5 C14 H14A 110.1 . .
C13 C14 H14A 110.1 . .
O5 C14 H14B 110.1 . .
C13 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
C15 O5 C14 112.3(4) . .
C15 O5 K1 111.3(3) . .
C14 O5 K1 109.1(3) . .
O5 C15 C16 107.1(4) . .
O5 C15 H15A 110.3 . .
C16 C15 H15A 110.3 . .
O5 C15 H15B 110.3 . .
C16 C15 H15B 110.3 . .
H15A C15 H15B 108.5 . .
O6 C16 C15 108.6(5) . .
O6 C16 K1 47.2(2) . .
C15 C16 K1 79.5(3) . .
O6 C16 H16A 110.0 . .
C15 C16 H16A 110.0 . .
K1 C16 H16A 156.8 . .
O6 C16 H16B 110.0 . .
C15 C16 H16B 110.0 . .
K1 C16 H16B 86.9 . .
H16A C16 H16B 108.3 . .
C16 O6 C17 111.7(4) . .
C16 O6 K1 110.9(3) . .
C17 O6 K1 103.3(3) . .
O6 C17 C18 110.6(5) . .
O6 C17 K1 52.5(2) . .
C18 C17 K1 90.2(3) . .
O6 C17 H17A 109.5 . .
C18 C17 H17A 109.5 . .
K1 C17 H17A 72.3 . .
O6 C17 H17B 109.5 . .
C18 C17 H17B 109.5 . .
K1 C17 H17B 158.1 . .
H17A C17 H17B 108.1 . .
N2 C18 C17 114.4(4) . .
N2 C18 H18A 108.6 . .
C17 C18 H18A 108.6 . .
N2 C18 H18B 108.6 . .
C17 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
O8 K2 O10 94.55(10) . .
O8 K2 O11 140.08(11) . .
O10 K2 O11 120.34(9) . .
O8 K2 O9 115.19(11) . .
O10 K2 O9 60.74(9) . .
O11 K2 O9 99.58(10) . .
O8 K2 O7 60.68(10) . .
O10 K2 O7 137.11(11) . .
O11 K2 O7 97.91(10) . .
O9 K2 O7 96.66(11) . .
O8 K2 O12 100.31(11) . .
O10 K2 O12 98.08(9) . .
O11 K2 O12 58.93(10) . .
O9 K2 O12 138.92(10) . .
O7 K2 O12 119.32(10) . .
O8 K2 N4 61.13(11) . .
O10 K2 N4 60.13(9) . .
O11 K2 N4 117.96(11) . .
O9 K2 N4 120.00(10) . .
O7 K2 N4 120.05(11) . .
O12 K2 N4 59.91(10) . .
O8 K2 N3 120.15(11) . .
O10 K2 N3 119.37(10) . .
O11 K2 N3 61.11(11) . .
O9 K2 N3 59.76(10) . .
O7 K2 N3 61.17(11) . .
O12 K2 N3 119.33(11) . .
N4 K2 N3 178.72(11) . .
C19 N3 C25 109.4(4) . .
C19 N3 C31 111.1(4) . .
C25 N3 C31 109.3(4) . .
C19 N3 K2 108.2(3) . .
C25 N3 K2 110.4(3) . .
C31 N3 K2 108.5(3) . .
C30 N4 C24 110.5(4) . .
C30 N4 C36 110.5(4) . .
C24 N4 C36 109.9(4) . .
C30 N4 K2 109.0(3) . .
C24 N4 K2 107.3(3) . .
C36 N4 K2 109.5(3) . .
N3 C19 C20 114.4(4) . .
N3 C19 H19A 108.7 . .
C20 C19 H19A 108.7 . .
N3 C19 H19B 108.7 . .
C20 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
O7 C20 C19 110.7(5) . .
O7 C20 H20A 109.5 . .
C19 C20 H20A 109.5 . .
O7 C20 H20B 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
C20 O7 C21 110.0(4) . .
C20 O7 K2 114.3(3) . .
C21 O7 K2 111.0(3) . .
O7 C21 C22 111.1(5) . .
O7 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
O7 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
O8 C22 C21 109.0(5) . .
O8 C22 H22A 109.9 . .
C21 C22 H22A 109.9 . .
O8 C22 H22B 109.9 . .
C21 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
C23 O8 C22 108.9(4) . .
C23 O8 K2 117.5(3) . .
C22 O8 K2 116.0(3) . .
O8 C23 C24 110.6(4) . .
O8 C23 H23A 109.5 . .
C24 C23 H23A 109.5 . .
O8 C23 H23B 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
N4 C24 C23 114.5(4) . .
N4 C24 H24A 108.6 . .
C23 C24 H24A 108.6 . .
N4 C24 H24B 108.6 . .
C23 C24 H24B 108.6 . .
H24A C24 H24B 107.6 . .
N3 C25 C26 113.7(4) . .
N3 C25 H25A 108.8 . .
C26 C25 H25A 108.8 . .
N3 C25 H25B 108.8 . .
C26 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
O9 C26 C25 109.0(4) . .
O9 C26 H26A 109.9 . .
C25 C26 H26A 109.9 . .
O9 C26 H26B 109.9 . .
C25 C26 H26B 109.9 . .
H26A C26 H26B 108.3 . .
C26 O9 C27 110.8(4) . .
C26 O9 K2 116.8(3) . .
C27 O9 K2 113.5(3) . .
O9 C27 C28 109.2(4) . .
O9 C27 H27A 109.8 . .
C28 C27 H27A 109.8 . .
O9 C27 H27B 109.8 . .
C28 C27 H27B 109.8 . .
H27A C27 H27B 108.3 . .
O10 C28 C27 110.2(4) . .
O10 C28 H28A 109.6 . .
C27 C28 H28A 109.6 . .
O10 C28 H28B 109.6 . .
C27 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C28 O10 C29 111.4(3) . .
C28 O10 K2 113.2(3) . .
C29 O10 K2 120.2(2) . .
O10 C29 C30 109.8(3) . .
O10 C29 H29A 109.7 . .
C30 C29 H29A 109.7 . .
O10 C29 H29B 109.7 . .
C30 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
N4 C30 C29 114.1(4) . .
N4 C30 H30A 108.7 . .
C29 C30 H30A 108.7 . .
N4 C30 H30B 108.7 . .
C29 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
N3 C31 C32 114.6(4) . .
N3 C31 H31A 108.6 . .
C32 C31 H31A 108.6 . .
N3 C31 H31B 108.6 . .
C32 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
O11 C32 C31 109.8(4) . .
O11 C32 H32A 109.7 . .
C31 C32 H32A 109.7 . .
O11 C32 H32B 109.7 . .
C31 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
C33 O11 C32 111.2(4) . .
C33 O11 K2 118.0(3) . .
C32 O11 K2 117.1(3) . .
O11 C33 C34 109.5(4) . .
O11 C33 H33A 109.8 . .
C34 C33 H33A 109.8 . .
O11 C33 H33B 109.8 . .
C34 C33 H33B 109.8 . .
H33A C33 H33B 108.2 . .
O12 C34 C33 110.5(4) . .
O12 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
O12 C34 H34B 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C35 O12 C34 112.3(4) . .
C35 O12 K2 118.1(3) . .
C34 O12 K2 114.7(3) . .
O12 C35 C36 110.0(4) . .
O12 C35 H35A 109.7 . .
C36 C35 H35A 109.7 . .
O12 C35 H35B 109.7 . .
C36 C35 H35B 109.7 . .
H35A C35 H35B 108.2 . .
N4 C36 C35 114.3(4) . .
N4 C36 H36A 108.7 . .
C35 C36 H36A 108.7 . .
N4 C36 H36B 108.7 . .
C35 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
O18 K3 O15 133.63(11) . .
O18 K3 O13 124.80(11) . .
O15 K3 O13 95.91(11) . .
O18 K3 O14 102.14(10) . .
O15 K3 O14 118.06(11) . .
O13 K3 O14 60.92(10) . .
O18 K3 O16 94.17(10) . .
O15 K3 O16 61.28(10) . .
O13 K3 O16 136.69(10) . .
O14 K3 O16 95.97(10) . .
O18 K3 O17 60.82(9) . .
O15 K3 O17 94.08(10) . .
O13 K3 O17 99.92(10) . .
O14 K3 O17 142.78(11) . .
O16 K3 O17 116.89(10) . .
O18 K3 N6 61.07(10) . .
O15 K3 N6 120.02(11) . .
O13 K3 N6 119.93(11) . .
O14 K3 N6 59.92(11) . .
O16 K3 N6 59.72(11) . .
O17 K3 N6 121.18(10) . .
O18 K3 N5 118.95(10) . .
O15 K3 N5 60.54(11) . .
O13 K3 N5 59.41(11) . .
O14 K3 N5 119.49(11) . .
O16 K3 N5 120.92(11) . .
O17 K3 N5 58.97(10) . .
N6 K3 N5 179.28(13) . .
C43 N5 C37 110.4(4) . .
C43 N5 C49 110.0(4) . .
C37 N5 C49 109.7(4) . .
C43 N5 K3 107.4(3) . .
C37 N5 K3 108.7(3) . .
C49 N5 K3 110.7(3) . .
C42 N6 C48 110.3(4) . .
C42 N6 C54 110.1(4) . .
C48 N6 C54 110.7(4) . .
C42 N6 K3 109.5(3) . .
C48 N6 K3 109.5(3) . .
C54 N6 K3 106.7(3) . .
N5 C37 C38 114.5(4) . .
N5 C37 H37A 108.6 . .
C38 C37 H37A 108.6 . .
N5 C37 H37B 108.6 . .
C38 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
O13 C38 C37 110.0(4) . .
O13 C38 H38A 109.7 . .
C37 C38 H38A 109.7 . .
O13 C38 H38B 109.7 . .
C37 C38 H38B 109.7 . .
H38A C38 H38B 108.2 . .
C38 O13 C39 110.2(4) . .
C38 O13 K3 120.5(3) . .
C39 O13 K3 111.1(3) . .
O13 C39 C40 110.1(4) . .
O13 C39 H39A 109.6 . .
C40 C39 H39A 109.6 . .
O13 C39 H39B 109.6 . .
C40 C39 H39B 109.6 . .
H39A C39 H39B 108.2 . .
O14 C40 C39 109.4(5) . .
O14 C40 H40A 109.8 . .
C39 C40 H40A 109.8 . .
O14 C40 H40B 109.8 . .
C39 C40 H40B 109.8 . .
H40A C40 H40B 108.2 . .
C41 O14 C40 112.2(4) . .
C41 O14 K3 116.7(3) . .
C40 O14 K3 114.2(3) . .
O14 C41 C42 109.7(4) . .
O14 C41 H41A 109.7 . .
C42 C41 H41A 109.7 . .
O14 C41 H41B 109.7 . .
C42 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
N6 C42 C41 114.2(4) . .
N6 C42 H42A 108.7 . .
C41 C42 H42A 108.7 . .
N6 C42 H42B 108.7 . .
C41 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
N5 C43 C44 113.1(4) . .
N5 C43 H43A 109.0 . .
C44 C43 H43A 109.0 . .
N5 C43 H43B 109.0 . .
C44 C43 H43B 109.0 . .
H43A C43 H43B 107.8 . .
O15 C44 C43 108.2(4) . .
O15 C44 H44A 110.1 . .
C43 C44 H44A 110.1 . .
O15 C44 H44B 110.1 . .
C43 C44 H44B 110.1 . .
H44A C44 H44B 108.4 . .
C45 O15 C44 110.6(4) . .
C45 O15 K3 112.6(3) . .
C44 O15 K3 117.4(3) . .
O15 C45 C46 110.3(5) . .
O15 C45 H45A 109.6 . .
C46 C45 H45A 109.6 . .
O15 C45 H45B 109.6 . .
C46 C45 H45B 109.6 . .
H45A C45 H45B 108.1 . .
O16 C46 C45 109.7(4) . .
O16 C46 H46A 109.7 . .
C45 C46 H46A 109.7 . .
O16 C46 H46B 109.7 . .
C45 C46 H46B 109.7 . .
H46A C46 H46B 108.2 . .
C47 O16 C46 111.3(4) . .
C47 O16 K3 117.6(3) . .
C46 O16 K3 112.2(3) . .
O16 C47 C48 109.3(4) . .
O16 C47 H47A 109.8 . .
C48 C47 H47A 109.8 . .
O16 C47 H47B 109.8 . .
C48 C47 H47B 109.8 . .
H47A C47 H47B 108.3 . .
N6 C48 C47 113.3(4) . .
N6 C48 H48A 108.9 . .
C47 C48 H48A 108.9 . .
N6 C48 H48B 108.9 . .
C47 C48 H48B 108.9 . .
H48A C48 H48B 107.7 . .
N5 C49 C50 113.8(4) . .
N5 C49 H49A 108.8 . .
C50 C49 H49A 108.8 . .
N5 C49 H49B 108.8 . .
C50 C49 H49B 108.8 . .
H49A C49 H49B 107.7 . .
O17 C50 C49 109.7(4) . .
O17 C50 H50A 109.7 . .
C49 C50 H50A 109.7 . .
O17 C50 H50B 109.7 . .
C49 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
C50 O17 C51 111.9(4) . .
C50 O17 K3 117.2(3) . .
C51 O17 K3 112.8(3) . .
O17 C51 C52 110.2(4) . .
O17 C51 H51A 109.6 . .
C52 C51 H51A 109.6 . .
O17 C51 H51B 109.6 . .
C52 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
O18 C52 C51 110.7(4) . .
O18 C52 H52A 109.5 . .
C51 C52 H52A 109.5 . .
O18 C52 H52B 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 108.1 . .
C52 O18 C53 111.5(4) . .
C52 O18 K3 114.4(3) . .
C53 O18 K3 119.8(3) . .
O18 C53 C54 110.2(4) . .
O18 C53 H53A 109.6 . .
C54 C53 H53A 109.6 . .
O18 C53 H53B 109.6 . .
C54 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
N6 C54 C53 114.4(4) . .
N6 C54 H54A 108.7 . .
C53 C54 H54A 108.7 . .
N6 C54 H54B 108.7 . .
C53 C54 H54B 108.7 . .
H54A C54 H54B 107.6 . .
C2_1 C1_1 C6_1 120.0 . .
C2_1 C1_1 C7_1 115.2(6) . .
C6_1 C1_1 C7_1 124.5(6) . .
C3_1 C2_1 C1_1 120.0 . .
C3_1 C2_1 H2_1 120.0 . .
C1_1 C2_1 H2_1 120.0 . .
C2_1 C3_1 C4_1 120.0 . .
C2_1 C3_1 H3_1 120.0 . .
C4_1 C3_1 H3_1 120.0 . .
C5_1 C4_1 C3_1 120.0 . .
C5_1 C4_1 H4_1 120.0 . .
C3_1 C4_1 H4_1 120.0 . .
C6_1 C5_1 C4_1 120.0 . .
C6_1 C5_1 H5_1 120.0 . .
C4_1 C5_1 H5_1 120.0 . .
C5_1 C6_1 C1_1 120.0 . .
C5_1 C6_1 H6_1 120.0 . .
C1_1 C6_1 H6_1 120.0 . .
C1_1 C7_1 H7A_1 109.5 . .
C1_1 C7_1 H7B_1 109.5 . .
H7A_1 C7_1 H7B_1 109.5 . .
C1_1 C7_1 H7C_1 109.5 . .
H7A_1 C7_1 H7C_1 109.5 . .
H7B_1 C7_1 H7C_1 109.5 . .
C2_2 C1_2 C6_2 120.0 . .
C2_2 C1_2 C7_2 120.8(6) . .
C6_2 C1_2 C7_2 119.2(6) . .
C1_2 C2_2 C3_2 120.0 . .
C1_2 C2_2 H2_2 120.0 . .
C3_2 C2_2 H2_2 120.0 . .
C4_2 C3_2 C2_2 120.0 . .
C4_2 C3_2 H3_2 120.0 . .
C2_2 C3_2 H3_2 120.0 . .
C3_2 C4_2 C5_2 120.0 . .
C3_2 C4_2 H4_2 120.0 . .
C5_2 C4_2 H4_2 120.0 . .
C6_2 C5_2 C4_2 120.0 . .
C6_2 C5_2 H5_2 120.0 . .
C4_2 C5_2 H5_2 120.0 . .
C5_2 C6_2 C1_2 120.0 . .
C5_2 C6_2 H6_2 120.0 . .
C1_2 C6_2 H6_2 120.0 . .
C1_2 C7_2 H7A_2 109.5 . .
C1_2 C7_2 H7B_2 109.5 . .
H7A_2 C7_2 H7B_2 109.5 . .
C1_2 C7_2 H7C_2 109.5 . .
H7A_2 C7_2 H7C_2 109.5 . .
H7B_2 C7_2 H7C_2 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ta1 As5 2.4960(9) .
Ta1 As1 2.5046(11) .
Ta1 As9 2.5413(6) .
Ta1 As7 2.6229(7) .
Ta1 Ge3 2.7194(12) .
Ta1 Ge4 2.9590(7) .
Ta1 Ge2 2.9888(6) .
Ta1 Ge6 3.0498(11) .
Ta1 Ge8 3.1089(8) .
Ta1 Ge10 3.1222(7) .
As1 Ge2 2.5156(11) .
As1 Ge6 2.5246(15) .
Ge2 Ge3 2.5425(12) .
Ge2 Ge6 2.7334(12) .
Ge2 Ge4 2.8041(11) .
Ge3 Ge4 2.5186(13) .
Ge3 As7 2.6266(10) .
Ge4 As5 2.4966(9) .
Ge4 Ge6 2.7612(14) .
As5 Ge6 2.5218(12) .
As7 Ge10 2.5045(9) .
As7 Ge8 2.5189(9) .
Ge8 As9 2.4908(8) .
Ge8 Ge10 2.6087(8) .
As9 Ge10 2.4770(7) .
Ta1A As1A 2.455(10) .
Ta1A As5A 2.494(8) .
Ta1A As3A 2.522(10) .
Ta1A Ge8A 2.699(6) .
Ta1A Ge7A 2.746(7) .
Ta1A Ge4A 2.957(7) .
Ta1A Ge6A 2.960(10) .
Ta1A Ge2A 3.043(6) .
As1A Ge2A 2.436(11) .
As1A Ge6A 2.532(13) .
Ge2A As3A 2.466(12) .
Ge2A Ge6A 2.666(11) .
Ge2A Ge4A 2.802(10) .
As3A Ge4A 2.471(11) .
Ge4A As5A 2.454(9) .
Ge4A Ge6A 2.561(13) .
As5A Ge6A 2.443(12) .
Ge7A Ge9B 2.528(12) .
Ge7A Ge8A 2.600(8) .
Ge8A Ge9B 2.525(10) .
K1 O1 2.705(4) .
K1 O3 2.724(3) .
K1 O6 2.773(4) .
K1 O5 2.813(3) .
K1 O2 2.843(4) .
K1 O4 2.874(4) .
K1 N1 2.971(4) .
K1 N2 2.998(4) .
K1 C17 3.401(6) .
K1 C10 3.469(6) .
K1 C3 3.492(6) .
K1 C16 3.532(5) .
N1 C7 1.453(7) .
N1 C13 1.462(6) .
N1 C1 1.470(7) .
N2 C18 1.466(7) .
N2 C6 1.469(7) .
N2 C12 1.479(7) .
C1 C2 1.480(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O1 1.446(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
O1 C3 1.434(7) .
C3 C4 1.510(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2 1.420(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
O2 C5 1.406(6) .
C5 C6 1.492(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.504(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O3 1.420(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
O3 C9 1.390(7) .
C9 C10 1.477(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O4 1.409(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O4 C11 1.426(7) .
C11 C12 1.484(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.498(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O5 1.439(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
O5 C15 1.416(6) .
C15 C16 1.508(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O6 1.409(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
O6 C17 1.432(6) .
C17 C18 1.500(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
K2 O8 2.772(4) .
K2 O10 2.806(3) .
K2 O11 2.824(3) .
K2 O9 2.844(3) .
K2 O7 2.848(3) .
K2 O12 2.890(3) .
K2 N4 3.007(4) .
K2 N3 3.008(4) .
N3 C19 1.462(6) .
N3 C25 1.469(6) .
N3 C31 1.476(6) .
N4 C30 1.468(5) .
N4 C24 1.470(6) .
N4 C36 1.475(6) .
C19 C20 1.490(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O7 1.422(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
O7 C21 1.424(7) .
C21 C22 1.449(9) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O8 1.447(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
O8 C23 1.385(7) .
C23 C24 1.496(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.490(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O9 1.425(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
O9 C27 1.434(5) .
C27 C28 1.482(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 O10 1.421(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
O10 C29 1.421(6) .
C29 C30 1.502(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.498(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 O11 1.444(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
O11 C33 1.422(6) .
C33 C34 1.493(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 O12 1.414(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
O12 C35 1.409(6) .
C35 C36 1.506(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
K3 O18 2.773(3) .
K3 O15 2.792(3) .
K3 O13 2.815(4) .
K3 O14 2.824(3) .
K3 O16 2.827(4) .
K3 O17 2.863(3) .
K3 N6 3.036(4) .
K3 N5 3.054(4) .
N5 C43 1.462(6) .
N5 C37 1.465(7) .
N5 C49 1.465(6) .
N6 C42 1.472(6) .
N6 C48 1.472(7) .
N6 C54 1.475(6) .
C37 C38 1.492(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 O13 1.411(6) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
O13 C39 1.439(6) .
C39 C40 1.462(8) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 O14 1.430(7) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
O14 C41 1.422(6) .
C41 C42 1.484(8) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.520(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 O15 1.433(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O15 C45 1.427(7) .
C45 C46 1.463(7) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O16 1.427(6) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
O16 C47 1.423(6) .
C47 C48 1.492(7) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.495(7) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 O17 1.408(6) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
O17 C51 1.428(6) .
C51 C52 1.477(7) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 O18 1.415(5) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
O18 C53 1.426(6) .
C53 C54 1.507(7) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C1_1 C2_1 1.3900 .
C1_1 C6_1 1.3900 .
C1_1 C7_1 1.531(9) .
C2_1 C3_1 1.3900 .
C2_1 H2_1 0.9500 .
C3_1 C4_1 1.3900 .
C3_1 H3_1 0.9500 .
C4_1 C5_1 1.3900 .
C4_1 H4_1 0.9500 .
C5_1 C6_1 1.3900 .
C5_1 H5_1 0.9500 .
C6_1 H6_1 0.9500 .
C7_1 H7A_1 0.9800 .
C7_1 H7B_1 0.9800 .
C7_1 H7C_1 0.9800 .
C1_2 C2_2 1.3900 .
C1_2 C6_2 1.3900 .
C1_2 C7_2 1.479(9) .
C2_2 C3_2 1.3900 .
C2_2 H2_2 0.9500 .
C3_2 C4_2 1.3900 .
C3_2 H3_2 0.9500 .
C4_2 C5_2 1.3900 .
C4_2 H4_2 0.9500 .
C5_2 C6_2 1.3900 .
C5_2 H5_2 0.9500 .
C6_2 H6_2 0.9500 .
C7_2 H7A_2 0.9800 .
C7_2 H7B_2 0.9800 .
C7_2 H7C_2 0.9800 .
