#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:13:02 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569011.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_1569011
loop_
_publ_author_name
'Liu, Xiaona'
'Dai, Yuyang'
'Bao, Manling'
'Wang, Wenjuan'
'Li, Qianli'
'Liu, Chunmeng'
'Wang, Xinping'
'Su, Yuanting'
_publ_section_title
;
 A crystalline T-shaped planar group 14 anion.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5722
_journal_page_last               5727
_journal_paper_doi               10.1039/d2sc07006e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C59 H86 Ge K N3 O3'
_chemical_formula_sum            'C59 H86 Ge K N3 O3'
_chemical_formula_weight         997.070
_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_Int_Tables_number      14
_audit_creation_date             2023-03-21
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.03.14 svn.rbb2c1857 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2023-04-03 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.991(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0177(7)
_cell_length_b                   21.7711(13)
_cell_length_c                   24.2953(16)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      53.962
_cell_measurement_theta_min      2.372
_cell_volume                     5819.7(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.9963
_diffrn_reflns_Laue_measured_fraction_max 0.9937
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            79713
_diffrn_reflns_point_group_measured_fraction_full 0.9963
_diffrn_reflns_point_group_measured_fraction_max 0.9937
_diffrn_reflns_theta_full        53.5942
_diffrn_reflns_theta_max         54.00
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1447 before and 0.0954 after correction.
The Ratio of minimum to maximum transmission is 0.7772.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       block
_exptl_crystal_F_000             2143.530
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6107
_refine_diff_density_min         -0.5362
_refine_diff_density_rms         0.0747
_refine_ls_d_res_high            0.8290
_refine_ls_d_res_low             10.5970
_refine_ls_goodness_of_fit_ref   1.0263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    178
_refine_ls_number_parameters     755
_refine_ls_number_reflns         10641
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.0203
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0732P)²+3.1388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -13
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -11
_reflns_number_gt                8671
_reflns_number_total             10641
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2sc07006e2.cif
_cod_data_source_block           LGeK
_cod_depositor_comments
'Adding full bibliography for 1569006--1569011.cif.'
_cod_database_code               1569011
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C16 \\sim C3-C16a
 with sigma of 0.02
 C16-C19 \\sim C16a-C19a
 with sigma of 0.02
 C16-C17 \\sim C16a-C17a
 with sigma of 0.02
 C16-C18 \\sim C16a-C18a
 with sigma of 0.02
 C3-C19 \\sim C3-C19a
 with sigma of 0.04
 C3-C17 \\sim C3-C17a
 with sigma of 0.04
 C3-C18 \\sim C3-C18a
 with sigma of 0.04
 C19-C17 \\sim C19a-C17a
 with sigma of 0.04
 C19-C18 \\sim C19a-C18a
 with sigma of 0.04
 C17-C18 \\sim C17a-C18a
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C16, C18, C19, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16a, C18a, C19a, C17a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1A, C48, C49A, C50A, C51A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C55A, C54A, C53A, C52A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H42a)=Sof(C43A)=Sof(H43d)=Sof(H43e)=Sof(H43f)=Sof(C44A)=Sof(H44d)=
 Sof(H44e)=Sof(H44f)=Sof(H42a)=Sof(H43d)=Sof(H43e)=Sof(H43f)=Sof(H44d)=
 Sof(H44e)=Sof(H44f)=1-FVAR(1)
 Sof(H42)=Sof(C44)=Sof(H44a)=Sof(H44b)=Sof(H44c)=Sof(C43)=Sof(H43a)=Sof(H43b)=
 Sof(H43c)=Sof(H42)=Sof(H44a)=Sof(H44b)=Sof(H44c)=Sof(H43a)=Sof(H43b)=Sof(H43c)=
 FVAR(1)
 Sof(H48c)=Sof(H48d)=Sof(O1A)=Sof(C51A)=Sof(H51c)=Sof(H51d)=Sof(C50A)=
 Sof(H50c)=Sof(H50d)=Sof(C49A)=Sof(H49c)=Sof(H49d)=Sof(H48c)=Sof(H48d)=
 Sof(H51c)=Sof(H51d)=Sof(H50c)=Sof(H49c)=Sof(H48c)=Sof(H48d)=Sof(H51c)=
 Sof(H50c)=Sof(H49c)=Sof(H48c)=Sof(H48d)=Sof(H51c)=Sof(H51d)=Sof(H50c)=
 Sof(H50d)=Sof(H49c)=Sof(H49d)=1-FVAR(2)
 Sof(O1)=Sof(H48a)=Sof(H48b)=Sof(C49)=Sof(H49a)=Sof(H49b)=Sof(C50)=Sof(H50a)=
 Sof(H50b)=Sof(C51)=Sof(H51a)=Sof(H51b)=Sof(H48a)=Sof(H48b)=Sof(H49a)=Sof(H49b)=
 Sof(H50a)=Sof(H50b)=Sof(H51a)=Sof(H51b)=Sof(H48a)=Sof(H48b)=Sof(H49a)=
 Sof(H49b)=Sof(H50a)=Sof(H50b)=Sof(H51a)=Sof(H51b)=Sof(H48a)=Sof(H48b)=
 Sof(H49a)=Sof(H49b)=Sof(H50a)=Sof(H50b)=Sof(H51a)=Sof(H51b)=FVAR(2)
 Sof(C55A)=Sof(H55c)=Sof(H55d)=Sof(C54A)=Sof(H54c)=Sof(H54d)=Sof(C53A)=
 Sof(H53c)=Sof(H53d)=Sof(C52A)=Sof(H52c)=Sof(H52d)=Sof(H55c)=Sof(H54c)=
 Sof(H54d)=Sof(H53a)=Sof(H53b)=Sof(H52A)=Sof(H55c)=Sof(H55d)=Sof(H54c)=
 Sof(H54d)=Sof(H53c)=Sof(H53d)=Sof(H52c)=Sof(H52d)=1-FVAR(3)
 Sof(C55)=Sof(H55a)=Sof(H55b)=Sof(C52)=Sof(H52a)=Sof(H52b)=Sof(C53)=Sof(H53a)=
 Sof(H53b)=Sof(C54)=Sof(H54a)=Sof(H54b)=Sof(H55a)=Sof(H55b)=Sof(H52)=Sof(H53)=
 Sof(H54a)=Sof(H54b)=Sof(H55a)=Sof(H55b)=Sof(H52a)=Sof(H52b)=Sof(H53a)=
 Sof(H53b)=Sof(H54a)=Sof(H54b)=FVAR(3)
 Sof(C16a)=Sof(C19a)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(C17a)=Sof(H17d)=
 Sof(H17e)=Sof(H17f)=Sof(C18a)=Sof(H18d)=Sof(H18e)=Sof(H18f)=Sof(H19d)=
 Sof(H19e)=Sof(H19f)=Sof(H17d)=Sof(H17e)=Sof(H17f)=Sof(H18d)=Sof(H18e)=
 Sof(H18f)=1-FVAR(4)
 Sof(C16)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(C17)=Sof(H17a)=Sof(H17b)=
 Sof(H17c)=Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(H19a)=Sof(H19b)=Sof(H19c)=
 Sof(H17a)=Sof(H17b)=Sof(H17c)=Sof(H18a)=Sof(H18b)=Sof(H18c)=FVAR(4)
5.a Riding coordinates:
 C52A(H52c,H52d)
5.b Ternary CH refined with riding coordinates:
 C33(H33), C30(H30), C45(H45), C42(H42), C42(H42a)
5.c Secondary CH2 refined with riding coordinates:
 C56(H56a,H56b), C59(H59a,H59b), C57(H57a,H57b), C58(H58a,H58b), C55(H55a,
 H55b), C52(H52a,H52b), C53(H53a,H53b), C54(H54a,H54b), C55A(H55c,H55d),
 C54A(H54c,H54d), C53A(H53c,H53d), C48(H48a,H48b), C48(H48c,H48d), C49(H49a,
 H49b), C50(H50a,H50b), C51(H51a,H51b), C51A(H51c,H51d), C50A(H50c,H50d),
 C49A(H49c,H49d)
5.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C4(H4), C2(H2), C28(H28), C27(H27), C26(H26), C40(H40),
 C39(H39), C38(H38)
5.e Idealised Me refined as rotating group:
 C35(H35a,H35b,H35c), C21(H21a,H21b,H21c), C23(H23a,H23b,H23c), C31(H31a,H31b,
 H31c), C34(H34a,H34b,H34c), C32(H32a,H32b,H32c), C15(H15a,H15b,H15c), C14(H14a,
 H14b,H14c), C47(H47a,H47b,H47c), C46(H46a,H46b,H46c), C22(H22a,H22b,H22c),
 C19(H19a,H19b,H19c), C44(H44a,H44b,H44c), C17(H17a,H17b,H17c), C43(H43a,H43b,
 H43c), C18(H18a,H18b,H18c), C43A(H43d,H43e,H43f), C44A(H44d,H44e,H44f),
 C19a(H19d,H19e,H19f), C17a(H17d,H17e,H17f), C18a(H18d,H18e,H18f)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ge1 Ge 0.52133(3) 0.839805(12) 0.700676(11) 0.04085(11) Uani 1.000000 . . . .
K1 K 0.23254(5) 0.67765(3) 0.77434(2) 0.05008(16) Uani 1.000000 . . . .
N1 N 0.59282(18) 0.81488(8) 0.62735(7) 0.0360(4) Uani 1.000000 . . . .
N2 N 0.47238(17) 0.82353(9) 0.78451(8) 0.0369(4) Uani 1.000000 . . . .
N3 N 0.52795(17) 0.75272(9) 0.70731(7) 0.0358(4) Uani 1.000000 . . . .
C7 C 0.47408(19) 0.76338(11) 0.79943(9) 0.0348(5) Uani 1.000000 . . . .
O2 O 0.1372(2) 0.56961(11) 0.80408(9) 0.0724(6) Uani 1.000000 . U . .
C24 C 0.6236(2) 0.85857(10) 0.58689(9) 0.0370(5) Uani 1.000000 . . . .
O1 O 0.170(2) 0.6934(8) 0.6649(6) 0.071(3) Uani 0.63(3) . . P 1
C25 C 0.5379(2) 0.87275(11) 0.54338(9) 0.0408(5) Uani 1.000000 . . . .
C1 C 0.6088(2) 0.75300(10) 0.61976(9) 0.0358(5) Uani 1.000000 . . . .
C36 C 0.4446(2) 0.87020(10) 0.82291(9) 0.0373(5) Uani 1.000000 . . . .
C12 C 0.5040(2) 0.72296(10) 0.75588(9) 0.0355(5) Uani 1.000000 . . . .
C6 C 0.5719(2) 0.71781(10) 0.66486(9) 0.0356(5) Uani 1.000000 . . . .
C9 C 0.4584(2) 0.67378(11) 0.85920(10) 0.0416(5) Uani 1.000000 . . . .
C29 C 0.7335(2) 0.89112(10) 0.59357(10) 0.0412(5) Uani 1.000000 . . . .
O3 O 0.0030(2) 0.70562(13) 0.78055(10) 0.0866(8) Uani 1.000000 . . . .
C8 C 0.4504(2) 0.73714(11) 0.85060(10) 0.0391(5) Uani 1.000000 . . . .
C5 C 0.5821(2) 0.65415(11) 0.66576(10) 0.0420(6) Uani 1.000000 . . . .
C33 C 0.4210(2) 0.83721(11) 0.53546(11) 0.0465(6) Uani 1.000000 . . . .
C26 C 0.5634(3) 0.92141(12) 0.50831(11) 0.0493(6) Uani 1.000000 . . . .
C11 C 0.5124(2) 0.65988(11) 0.76328(10) 0.0409(5) Uani 1.000000 . . . .
C37 C 0.5363(2) 0.89481(11) 0.85929(10) 0.0441(6) Uani 1.000000 . . . .
C2 C 0.6540(2) 0.72290(11) 0.57449(10) 0.0429(6) Uani 1.000000 . . . .
C13 C 0.5429(3) 0.61702(11) 0.71549(11) 0.0505(7) Uani 1.000000 . . . .
C20 C 0.4348(2) 0.64834(13) 0.91671(11) 0.0504(6) Uani 1.000000 . . . .
C27 C 0.6695(3) 0.95444(11) 0.51533(12) 0.0535(7) Uani 1.000000 . . . .
C41 C 0.3270(2) 0.89516(11) 0.82166(11) 0.0460(6) Uani 1.000000 . . . .
C3 C 0.6621(3) 0.65863(11) 0.57365(11) 0.0492(6) Uani 1.000000 D . . .
C10 C 0.4891(2) 0.63604(11) 0.81566(10) 0.0443(6) Uani 1.000000 . . . .
C4 C 0.6261(3) 0.62575(11) 0.61940(11) 0.0502(6) Uani 1.000000 . . . .
C28 C 0.7541(3) 0.93938(11) 0.55694(11) 0.0500(7) Uani 1.000000 . . . .
C39 C 0.3934(3) 0.96986(12) 0.89011(12) 0.0596(8) Uani 1.000000 . . . .
C38 C 0.5076(3) 0.94444(13) 0.89246(11) 0.0542(7) Uani 1.000000 . . . .
C16 C 0.7060(10) 0.6238(5) 0.5240(5) 0.053(2) Uani 0.630(9) D U P 1
C30 C 0.8278(2) 0.87489(13) 0.63857(11) 0.0490(6) Uani 1.000000 . . . .
C45 C 0.6637(2) 0.86908(14) 0.86229(11) 0.0544(7) Uani 1.000000 . . . .
C35 C 0.3132(3) 0.87364(14) 0.55479(14) 0.0631(8) Uani 1.000000 . . . .
C40 C 0.3037(3) 0.94523(12) 0.85510(12) 0.0548(7) Uani 1.000000 . . . .
C21 C 0.3058(3) 0.66694(13) 0.93250(13) 0.0593(8) Uani 1.000000 . . . .
C48 C 0.2398(3) 0.73001(16) 0.63005(13) 0.0677(8) Uani 1.000000 . U . .
C23 C 0.4430(4) 0.57848(15) 0.91906(14) 0.0789(11) Uani 1.000000 . . . .
C31 C 0.9435(3) 0.84935(18) 0.61479(14) 0.0725(9) Uani 1.000000 . . . .
C34 C 0.3974(3) 0.81504(19) 0.47586(13) 0.0755(10) Uani 1.000000 . . . .
C42 C 0.2271(3) 0.86913(16) 0.78341(15) 0.0681(9) Uani 1.000000 . . . .
C32 C 0.8557(3) 0.92822(17) 0.67768(14) 0.0734(9) Uani 1.000000 . . . .
C15 C 0.4301(4) 0.57903(15) 0.69823(14) 0.0804(12) Uani 1.000000 . . . .
C14 C 0.6482(4) 0.57434(15) 0.73464(14) 0.0862(13) Uani 1.000000 . . . .
C56 C -0.0847(4) 0.7272(2) 0.73949(16) 0.0841(11) Uani 1.000000 . . . .
C47 C 0.7055(3) 0.8506(2) 0.92120(15) 0.0818(11) Uani 1.000000 . . . .
C46 C 0.7525(3) 0.91522(17) 0.83882(14) 0.0718(9) Uani 1.000000 . . . .
C55 C 0.0963(14) 0.5355(7) 0.8520(5) 0.073(3) Uani 0.63(3) . . P 1
C52 C 0.0459(12) 0.5512(7) 0.7585(5) 0.074(3) Uani 0.63(3) . . P 1
C22 C 0.5266(4) 0.6777(2) 0.95884(14) 0.0884(12) Uani 1.000000 . . . .
C49 C 0.2648(15) 0.6948(5) 0.5789(4) 0.082(3) Uani 0.63(3) . . P 1
C59 C -0.0526(3) 0.7025(2) 0.83297(16) 0.0907(13) Uani 1.000000 . . . .
C57 C -0.1800(3) 0.7568(2) 0.77073(17) 0.0946(13) Uani 1.000000 . . . .
C58 C -0.1778(3) 0.7191(2) 0.82377(18) 0.0995(14) Uani 1.000000 . . . .
C53 C -0.0359(7) 0.5118(4) 0.7753(6) 0.070(3) Uani 0.63(3) . . P 1
C19 C 0.8074(7) 0.5765(3) 0.5433(2) 0.076(2) Uani 0.630(9) D U P 1
C54 C -0.0340(11) 0.5183(4) 0.8370(7) 0.077(3) Uani 0.63(3) . . P 1
C44 C 0.2108(5) 0.9103(2) 0.7302(2) 0.0619(17) Uani 0.703(14) . . P 1
C50 C 0.154(3) 0.6468(12) 0.5762(8) 0.172(10) Uani 0.63(3) . . P 1
C17 C 0.7639(7) 0.6652(2) 0.4825(3) 0.073(2) Uani 0.630(9) D U P 1
C51 C 0.0898(10) 0.6586(6) 0.6280(4) 0.079(3) Uani 0.63(3) . . P 1
C43 C 0.1065(5) 0.8642(4) 0.8095(3) 0.087(2) Uani 0.703(14) . . P 1
C18 C 0.5979(8) 0.5901(4) 0.4947(3) 0.102(3) Uani 0.630(9) D U P 1
C43A C 0.1411(14) 0.8236(9) 0.8298(9) 0.100(7) Uani 0.297(14) . . P 2
C44A C 0.139(2) 0.9067(11) 0.7566(12) 0.146(11) Uani 0.297(14) . . P 2
O1A O 0.193(4) 0.6835(13) 0.6670(12) 0.073(8) Uani 0.37(3) . U P 2
C51A C 0.133(3) 0.6356(13) 0.6365(8) 0.117(8) Uani 0.37(3) . U P 2
C50A C 0.184(5) 0.6453(16) 0.5792(12) 0.134(12) Uani 0.37(3) . U P 2
C49A C 0.214(3) 0.7041(14) 0.5716(8) 0.103(8) Uani 0.37(3) . U P 2
C55A C 0.130(2) 0.5289(13) 0.8485(10) 0.085(6) Uani 0.37(3) . U P 2
C54A C 0.005(2) 0.5175(10) 0.8537(8) 0.073(4) Uani 0.37(3) . U P 2
C53A C -0.0529(17) 0.5231(9) 0.7977(8) 0.074(4) Uani 0.37(3) . U P 2
C52A C 0.077(3) 0.5473(14) 0.7625(10) 0.082(6) Uani 0.37(3) . U P 2
C16a C 0.708(2) 0.6274(11) 0.5209(10) 0.085(5) Uani 0.370(9) D U P 2
C19a C 0.7028(16) 0.5567(4) 0.5258(5) 0.098(5) Uani 0.370(9) D U P 2
C17a C 0.8347(16) 0.6522(7) 0.5116(7) 0.114(5) Uani 0.370(9) D U P 2
C18a C 0.6127(16) 0.6425(6) 0.4714(4) 0.119(5) Uani 0.370(9) D U P 2
H10 H 0.4945(2) 0.59296(11) 0.82147(10) 0.0532(7) Uiso 1.000000 R . . .
H8 H 0.4284(2) 0.76301(11) 0.87996(10) 0.0469(6) Uiso 1.000000 R . . .
H4 H 0.6318(3) 0.58222(11) 0.61889(11) 0.0603(8) Uiso 1.000000 R . . .
H2 H 0.6795(2) 0.74607(11) 0.54403(10) 0.0514(7) Uiso 1.000000 R . . .
H28 H 0.8276(3) 0.96210(11) 0.56089(11) 0.0599(8) Uiso 1.000000 R . . .
H27 H 0.6845(3) 0.98777(11) 0.49139(12) 0.0642(9) Uiso 1.000000 R . . .
H26 H 0.5064(3) 0.93187(12) 0.47912(11) 0.0592(8) Uiso 1.000000 R . . .
H40 H 0.2247(3) 0.96274(12) 0.85376(12) 0.0658(8) Uiso 1.000000 R . . .
H39 H 0.3763(3) 1.00424(12) 0.91250(12) 0.0715(10) Uiso 1.000000 R . . .
H38 H 0.5685(3) 0.96106(13) 0.91727(11) 0.0650(8) Uiso 1.000000 R . . .
H33 H 0.4291(2) 0.79979(11) 0.55924(11) 0.0558(7) Uiso 1.000000 R . . .
H30 H 0.7926(2) 0.84128(13) 0.66084(11) 0.0588(7) Uiso 1.000000 R . . .
H45 H 0.6638(2) 0.83133(14) 0.83883(11) 0.0653(8) Uiso 1.000000 R . . .
H35a H 0.3297(9) 0.8866(9) 0.5931(3) 0.0947(12) Uiso 1.000000 GR . . .
H35b H 0.3003(13) 0.9100(6) 0.5314(6) 0.0947(12) Uiso 1.000000 GR . . .
H35c H 0.2402(5) 0.8479(4) 0.5523(9) 0.0947(12) Uiso 1.000000 GR . . .
H21a H 0.2454(3) 0.6473(8) 0.9072(6) 0.0889(12) Uiso 1.000000 GR . . .
H21b H 0.2932(8) 0.6537(9) 0.9703(3) 0.0889(12) Uiso 1.000000 GR . . .
H21c H 0.2971(7) 0.71166(16) 0.9300(9) 0.0889(12) Uiso 1.000000 GR . . .
H23a H 0.425(3) 0.56434(17) 0.9560(4) 0.1183(17) Uiso 1.000000 GR . . .
H23b H 0.3841(18) 0.56068(15) 0.8919(8) 0.1183(17) Uiso 1.000000 GR . . .
H23c H 0.5252(8) 0.56550(16) 0.9107(11) 0.1183(17) Uiso 1.000000 GR . . .
H31a H 0.9821(13) 0.8814(4) 0.5934(9) 0.1088(14) Uiso 1.000000 GR . . .
H31b H 0.9998(10) 0.8359(11) 0.64496(15) 0.1088(14) Uiso 1.000000 GR . . .
H31c H 0.9227(4) 0.8143(8) 0.5908(9) 0.1088(14) Uiso 1.000000 GR . . .
H34a H 0.381(2) 0.8505(2) 0.4518(2) 0.1132(14) Uiso 1.000000 GR . . .
H34b H 0.4692(10) 0.7932(11) 0.4639(4) 0.1132(14) Uiso 1.000000 GR . . .
H34c H 0.3272(15) 0.7873(10) 0.4739(2) 0.1132(14) Uiso 1.000000 GR . . .
H42 H 0.2520(3) 0.82706(16) 0.77192(15) 0.0817(10) Uiso 0.703(14) R . P 1
H42a H 0.2636(3) 0.84155(16) 0.75580(15) 0.0817(10) Uiso 0.297(14) R . P 2
H32a H 0.9124(19) 0.9146(4) 0.7076(6) 0.1101(14) Uiso 1.000000 GR . . .
H32b H 0.892(2) 0.9619(5) 0.6575(3) 0.1101(14) Uiso 1.000000 GR . . .
H32c H 0.7803(4) 0.9425(8) 0.6931(8) 0.1101(14) Uiso 1.000000 GR . . .
H15a H 0.3655(9) 0.6064(2) 0.6837(11) 0.1206(17) Uiso 1.000000 GR . . .
H15b H 0.4506(7) 0.5495(9) 0.6697(8) 0.1206(17) Uiso 1.000000 GR . . .
H15c H 0.4020(16) 0.5568(10) 0.7303(3) 0.1206(17) Uiso 1.000000 GR . . .
H14a H 0.6666(18) 0.5463(9) 0.7047(4) 0.129(2) Uiso 1.000000 GR . . .
H14b H 0.7203(9) 0.59903(17) 0.7448(11) 0.129(2) Uiso 1.000000 GR . . .
H14c H 0.6248(11) 0.5506(10) 0.7667(8) 0.129(2) Uiso 1.000000 GR . . .
H56a H -0.1187(4) 0.6926(2) 0.71717(16) 0.1009(13) Uiso 1.000000 R . . .
H56b H -0.0475(4) 0.7571(2) 0.71467(16) 0.1009(13) Uiso 1.000000 R . . .
H47a H 0.7862(12) 0.8316(12) 0.9210(2) 0.1227(16) Uiso 1.000000 GR . . .
H47b H 0.709(3) 0.8871(3) 0.9448(3) 0.1227(16) Uiso 1.000000 GR . . .
H47c H 0.6477(15) 0.8211(10) 0.9355(5) 0.1227(16) Uiso 1.000000 GR . . .
H46a H 0.7509(18) 0.9535(4) 0.8600(7) 0.1076(13) Uiso 1.000000 GR . . .
H46b H 0.8349(5) 0.8980(5) 0.8414(10) 0.1076(13) Uiso 1.000000 GR . . .
H46c H 0.7286(14) 0.9236(9) 0.8001(3) 0.1076(13) Uiso 1.000000 GR . . .
H22a H 0.5194(19) 0.7225(2) 0.9569(9) 0.1326(19) Uiso 1.000000 GR . . .
H22b H 0.5096(18) 0.6637(12) 0.99600(19) 0.1326(19) Uiso 1.000000 GR . . .
H22c H 0.6092(4) 0.6655(11) 0.9504(8) 0.1326(19) Uiso 1.000000 GR . . .
H59a H -0.0458(3) 0.6604(2) 0.84818(16) 0.1089(16) Uiso 1.000000 R . . .
H59b H -0.0116(3) 0.7312(2) 0.85955(16) 0.1089(16) Uiso 1.000000 R . . .
H57a H -0.1604(3) 0.8004(2) 0.77842(17) 0.1135(16) Uiso 1.000000 R . . .
H57b H -0.2603(3) 0.7542(2) 0.75056(17) 0.1135(16) Uiso 1.000000 R . . .
H58a H -0.2297(3) 0.6822(2) 0.81920(18) 0.1194(17) Uiso 1.000000 R . . .
H58b H -0.2061(3) 0.7439(2) 0.85478(18) 0.1194(17) Uiso 1.000000 R . . .
H19a H 0.874(2) 0.5982(4) 0.5634(16) 0.114(3) Uiso 0.630(9) GR . P 1
H19b H 0.7729(12) 0.5459(12) 0.5676(15) 0.114(3) Uiso 0.630(9) GR . P 1
H19c H 0.839(3) 0.5559(15) 0.5111(3) 0.114(3) Uiso 0.630(9) GR . P 1
H44a H 0.186(3) 0.9518(5) 0.7406(2) 0.093(2) Uiso 0.703(14) GR . P 1
H44b H 0.2878(10) 0.9122(13) 0.7118(8) 0.093(2) Uiso 0.703(14) GR . P 1
H44c H 0.148(2) 0.8924(9) 0.7050(6) 0.093(2) Uiso 0.703(14) GR . P 1
H17a H 0.7036(13) 0.6947(13) 0.4677(13) 0.109(3) Uiso 0.630(9) GR . P 1
H17b H 0.832(3) 0.6874(15) 0.5007(5) 0.109(3) Uiso 0.630(9) GR . P 1
H17c H 0.793(4) 0.6403(3) 0.4524(9) 0.109(3) Uiso 0.630(9) GR . P 1
H43a H 0.1157(11) 0.839(2) 0.8429(12) 0.130(4) Uiso 0.703(14) GR . P 1
H43b H 0.078(2) 0.9053(5) 0.8192(19) 0.130(4) Uiso 0.703(14) GR . P 1
H43c H 0.0470(13) 0.845(2) 0.7834(8) 0.130(4) Uiso 0.703(14) GR . P 1
H18a H 0.565(4) 0.560(2) 0.5200(9) 0.153(4) Uiso 0.630(9) GR . P 1
H18b H 0.535(2) 0.6200(5) 0.484(2) 0.153(4) Uiso 0.630(9) GR . P 1
H18c H 0.6254(13) 0.569(2) 0.4621(15) 0.153(4) Uiso 0.630(9) GR . P 1
H43d H 0.195(3) 0.794(4) 0.849(4) 0.149(11) Uiso 0.297(14) GR . P 2
H43e H 0.106(9) 0.8506(11) 0.857(3) 0.149(11) Uiso 0.297(14) GR . P 2
H43f H 0.076(7) 0.802(4) 0.8088(11) 0.149(11) Uiso 0.297(14) GR . P 2
H44d H 0.096(12) 0.930(7) 0.7841(13) 0.219(17) Uiso 0.297(14) GR . P 2
H44e H 0.178(3) 0.935(6) 0.732(6) 0.219(17) Uiso 0.297(14) GR . P 2
H44f H 0.081(10) 0.8811(13) 0.735(6) 0.219(17) Uiso 0.297(14) GR . P 2
H19d H 0.765(6) 0.5428(6) 0.553(3) 0.147(7) Uiso 0.370(9) GR . P 2
H19e H 0.622(3) 0.5444(5) 0.537(4) 0.147(7) Uiso 0.370(9) GR . P 2
H19f H 0.718(9) 0.5382(5) 0.4900(11) 0.147(7) Uiso 0.370(9) GR . P 2
H17d H 0.832(2) 0.6970(8) 0.509(5) 0.170(7) Uiso 0.370(9) GR . P 2
H17e H 0.890(3) 0.640(4) 0.543(2) 0.170(7) Uiso 0.370(9) GR . P 2
H17f H 0.864(5) 0.635(4) 0.477(3) 0.170(7) Uiso 0.370(9) GR . P 2
H18d H 0.534(3) 0.625(5) 0.479(2) 0.179(8) Uiso 0.370(9) GR . P 2
H18e H 0.605(8) 0.6871(6) 0.467(3) 0.179(8) Uiso 0.370(9) GR . P 2
H18f H 0.641(6) 0.625(5) 0.4373(10) 0.179(8) Uiso 0.370(9) GR . P 2
H55a H 0.1465(14) 0.4983(7) 0.8588(5) 0.088(4) Uiso 0.63(3) R . P 1
H55b H 0.1015(14) 0.5615(7) 0.8854(5) 0.088(4) Uiso 0.63(3) R . P 1
H52a H 0.0039(12) 0.5884(7) 0.7439(5) 0.089(3) Uiso 0.63(3) R . P 1
H52b H 0.0894(12) 0.5324(7) 0.7281(5) 0.089(3) Uiso 0.63(3) R . P 1
H53a H -0.1175(7) 0.5217(4) 0.7587(6) 0.084(3) Uiso 0.63(3) R . P 1
H53b H -0.0146(7) 0.4693(4) 0.7649(6) 0.084(3) Uiso 0.63(3) R . P 1
H54a H -0.0561(11) 0.4792(4) 0.8547(7) 0.092(4) Uiso 0.63(3) R . P 1
H54b H -0.0905(11) 0.5509(4) 0.8480(7) 0.092(4) Uiso 0.63(3) R . P 1
H55c H 0.167(2) 0.5474(13) 0.8827(10) 0.101(8) Uiso 0.37(3) R . P 2
H55d H 0.174(2) 0.4902(13) 0.8411(10) 0.101(8) Uiso 0.37(3) R . P 2
H54c H -0.008(2) 0.4757(10) 0.8685(8) 0.088(5) Uiso 0.37(3) R . P 2
H54d H -0.030(2) 0.5478(10) 0.8788(8) 0.088(5) Uiso 0.37(3) R . P 2
H53c H -0.0853(17) 0.4834(9) 0.7837(8) 0.089(5) Uiso 0.37(3) R . P 2
H53d H -0.1183(17) 0.5544(9) 0.7960(8) 0.089(5) Uiso 0.37(3) R . P 2
H48a H 0.1948(3) 0.76813(16) 0.62011(13) 0.0813(10) Uiso 0.63(3) R . P 1
H48b H 0.3175(3) 0.74159(16) 0.64965(13) 0.0813(10) Uiso 0.63(3) R . P 1
H48c H 0.1973(3) 0.76962(16) 0.63448(13) 0.0813(10) Uiso 0.37(3) R . P 2
H48d H 0.3281(3) 0.73640(16) 0.63762(13) 0.0813(10) Uiso 0.37(3) R . P 2
H49a H 0.2625(15) 0.7218(5) 0.5460(4) 0.099(4) Uiso 0.63(3) R . P 1
H49b H 0.3443(15) 0.6736(5) 0.5824(4) 0.099(4) Uiso 0.63(3) R . P 1
H50a H 0.100(3) 0.6541(12) 0.5432(8) 0.206(12) Uiso 0.63(3) R . P 1
H50b H 0.185(3) 0.6041(12) 0.5753(8) 0.206(12) Uiso 0.63(3) R . P 1
H51a H 0.0682(10) 0.6193(6) 0.6454(4) 0.095(4) Uiso 0.63(3) R . P 1
H51b H 0.0141(10) 0.6820(6) 0.6195(4) 0.095(4) Uiso 0.63(3) R . P 1
H51c H 0.154(3) 0.5946(13) 0.6517(8) 0.140(10) Uiso 0.37(3) R . P 2
H51d H 0.044(3) 0.6409(13) 0.6352(8) 0.140(10) Uiso 0.37(3) R . P 2
H50c H 0.257(5) 0.6192(16) 0.5759(12) 0.161(14) Uiso 0.37(3) R . P 2
H50d H 0.123(5) 0.6326(16) 0.5503(12) 0.161(14) Uiso 0.37(3) R . P 2
H49c H 0.287(3) 0.7073(14) 0.5497(8) 0.124(9) Uiso 0.37(3) R . P 2
H49d H 0.146(3) 0.7265(14) 0.5523(8) 0.124(9) Uiso 0.37(3) R . P 2
H52c H 0.119(3) 0.5118(14) 0.7468(10) 0.098(7) Uiso 0.37(3) R . P 2
H52d H 0.057(3) 0.5776(14) 0.7330(10) 0.098(7) Uiso 0.37(3) R . P 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01370 0.00670 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
Ge -1.51870 0.69070 16.08160 6.37470 3.70680 3.68300 2.85090 0.25160 11.44680
54.76250 2.13130 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
K 0.37780 0.83100 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
N 0.02410 0.01340 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
O 0.03890 0.02410 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ge1 N1 153.81(7) . . ?
N3 Ge1 N1 78.23(7) . . ?
N3 Ge1 N2 76.56(7) . . ?
O2 K1 C7 140.50(7) . . y
O1 K1 C7 105.7(5) . . y
O1 K1 O2 106.8(4) . . y
C12 K1 C7 25.40(5) . . y
C12 K1 O2 133.42(7) . . y
C12 K1 O1 90.8(5) . . y
C9 K1 C7 44.61(6) . . y
C9 K1 O2 96.14(7) . . y
C9 K1 O1 142.2(5) . . y
C9 K1 C12 52.28(6) . . y
O3 K1 C7 129.39(8) . . y
O3 K1 O2 78.21(8) . . y
O3 K1 O1 80.3(6) . . y
O3 K1 C12 148.20(8) . . y
O3 K1 C9 134.63(8) . . y
C8 K1 C7 24.92(5) . . y
C8 K1 O2 119.07(7) . . y
C8 K1 O1 130.6(5) . . y
C8 K1 C12 44.33(6) . . y
C8 K1 C9 25.29(6) . . y
C8 K1 O3 124.51(8) . . y
C11 K1 C7 45.08(6) . . y
C11 K1 O2 108.35(7) . . y
C11 K1 O1 97.5(6) . . y
C11 K1 C12 25.27(6) . . y
C11 K1 C9 45.99(6) . . y
C11 K1 O3 173.44(8) . . y
C11 K1 C8 52.62(6) . . y
C10 K1 C7 52.14(6) . . y
C10 K1 O2 91.13(7) . . y
C10 K1 O1 122.2(6) . . y
C10 K1 C12 44.75(6) . . y
C10 K1 C9 25.84(7) . . y
C10 K1 O3 157.28(7) . . y
C10 K1 C8 44.73(7) . . y
C10 K1 C11 26.20(6) . . y
O1A K1 C7 104.3(8) . . y
O1A K1 O2 105.3(6) . . y
O1A K1 O1 6.8(13) . . y
O1A K1 C12 87.2(9) . . y
O1A K1 C9 137.3(10) . . y
O1A K1 O3 86.4(10) . . y
O1A K1 C8 129.0(8) . . y
O1A K1 C11 91.8(10) . . y
O1A K1 C10 115.9(10) . . y
C52A K1 C7 155.8(5) . . y
C52A K1 O2 21.4(4) . . y
C52A K1 O1 85.4(6) . . y
C52A K1 C12 137.1(5) . . y
C52A K1 C9 114.9(5) . . y
C52A K1 O3 73.0(5) . . y
C52A K1 C8 139.3(4) . . y
C52A K1 C11 113.2(5) . . y
C52A K1 C10 103.7(5) . . y
C52A K1 O1A 84.2(8) . . y
C24 N1 Ge1 122.55(14) . . ?
C1 N1 Ge1 115.65(14) . . ?
C1 N1 C24 121.80(18) . . ?
C7 N2 Ge1 114.10(14) . . ?
C36 N2 Ge1 124.95(14) . . ?
C36 N2 C7 120.91(18) . . ?
C12 N3 Ge1 122.03(14) . . ?
C6 N3 Ge1 119.70(14) . . ?
C6 N3 C12 117.82(19) . . ?
N2 C7 K1 119.93(14) . . ?
C12 C7 K1 74.23(12) . . ?
C12 C7 N2 113.39(19) . . ?
C8 C7 K1 75.32(13) . . ?
C8 C7 N2 128.8(2) . . ?
C8 C7 C12 117.8(2) . . ?
C55 O2 K1 142.6(6) . . ?
C52 O2 K1 106.8(5) . . ?
C52 O2 C55 103.0(8) . . ?
C55A O2 K1 142.9(12) . . ?
C55A O2 C55 16.3(13) . . ?
C55A O2 C52 109.6(13) . . ?
C52A O2 K1 108.4(11) . . ?
C52A O2 C55 105.3(12) . . ?
C52A O2 C52 11.3(17) . . ?
C52A O2 C55A 108.7(16) . . ?
C25 C24 N1 119.3(2) . . ?
C29 C24 N1 119.5(2) . . ?
C29 C24 C25 120.9(2) . . ?
C48 O1 K1 122.3(12) . . ?
C51 O1 K1 130.9(10) . . ?
C51 O1 C48 105.0(10) . . ?
C33 C25 C24 121.1(2) . . ?
C26 C25 C24 118.3(2) . . ?
C26 C25 C33 120.6(2) . . ?
C6 C1 N1 112.55(19) . . ?
C2 C1 N1 128.4(2) . . ?
C2 C1 C6 119.1(2) . . ?
C37 C36 N2 120.6(2) . . ?
C41 C36 N2 119.5(2) . . ?
C41 C36 C37 119.7(2) . . ?
N3 C12 K1 118.99(14) . . ?
C7 C12 K1 80.37(12) . . ?
C7 C12 N3 113.89(19) . . ?
C11 C12 K1 74.54(13) . . ?
C11 C12 N3 124.0(2) . . ?
C11 C12 C7 122.0(2) . . ?
C1 C6 N3 113.87(19) . . ?
C5 C6 N3 124.4(2) . . ?
C5 C6 C1 121.7(2) . . ?
C8 C9 K1 80.45(14) . . ?
C20 C9 K1 116.07(16) . . ?
C20 C9 C8 118.6(2) . . ?
C10 C9 K1 74.57(15) . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 C20 122.4(2) . . ?
C28 C29 C24 118.1(2) . . ?
C30 C29 C24 121.4(2) . . ?
C30 C29 C28 120.4(2) . . ?
C56 O3 K1 131.0(2) . . ?
C59 O3 K1 119.8(2) . . ?
C59 O3 C56 109.2(3) . . ?
C7 C8 K1 79.76(14) . . ?
C9 C8 K1 74.26(14) . . ?
C9 C8 C7 121.4(2) . . ?
H8 C8 K1 117.29(4) . . ?
H8 C8 C7 119.32(14) . . ?
H8 C8 C9 119.32(13) . . ?
C13 C5 C6 120.8(2) . . ?
C4 C5 C6 117.4(2) . . ?
C4 C5 C13 121.8(2) . . ?
C35 C33 C25 111.6(2) . . ?
C34 C33 C25 112.5(2) . . ?
C34 C33 C35 111.0(3) . . ?
H33 C33 C25 107.12(13) . . ?
H33 C33 C35 107.12(15) . . ?
H33 C33 C34 107.12(18) . . ?
C27 C26 C25 121.1(3) . . ?
H26 C26 C25 119.43(17) . . ?
H26 C26 C27 119.43(16) . . ?
C12 C11 K1 80.19(13) . . ?
C13 C11 K1 113.21(17) . . ?
C13 C11 C12 121.2(2) . . ?
C10 C11 K1 75.03(13) . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 C13 121.0(2) . . ?
C38 C37 C36 118.7(2) . . ?
C45 C37 C36 121.5(2) . . ?
C45 C37 C38 119.9(2) . . ?
C3 C2 C1 120.4(2) . . ?
H2 C2 C1 119.80(13) . . ?
H2 C2 C3 119.80(14) . . ?
C11 C13 C5 110.85(19) . . ?
C15 C13 C5 109.0(2) . . ?
C15 C13 C11 109.1(2) . . ?
C14 C13 C5 108.5(2) . . ?
C14 C13 C11 109.2(3) . . ?
C14 C13 C15 110.2(3) . . ?
C21 C20 C9 109.4(2) . . ?
C23 C20 C9 112.4(2) . . ?
C23 C20 C21 107.8(2) . . ?
C22 C20 C9 108.6(2) . . ?
C22 C20 C21 107.9(3) . . ?
C22 C20 C23 110.7(3) . . ?
C28 C27 C26 120.3(2) . . ?
H27 C27 C26 119.86(16) . . ?
H27 C27 C28 119.86(15) . . ?
C40 C41 C36 119.3(3) . . ?
C42 C41 C36 120.6(2) . . ?
C42 C41 C40 120.1(2) . . ?
C4 C3 C2 118.6(2) . . ?
C16 C3 C2 122.1(4) . . ?
C16 C3 C4 119.3(4) . . ?
C16a C3 C2 118.1(9) . . ?
C16a C3 C4 123.3(9) . . ?
C16a C3 C16 4.0(12) . . ?
C9 C10 K1 79.60(14) . . ?
C11 C10 K1 78.77(14) . . ?
C11 C10 C9 122.0(2) . . ?
H10 C10 K1 112.78(5) . . ?
H10 C10 C9 118.98(14) . . ?
H10 C10 C11 118.98(14) . . ?
C3 C4 C5 122.8(2) . . ?
H4 C4 C5 118.62(14) . . ?
H4 C4 C3 118.62(14) . . ?
C27 C28 C29 121.2(2) . . ?
H28 C28 C29 119.41(16) . . ?
H28 C28 C27 119.41(15) . . ?
C40 C39 C38 119.6(2) . . ?
H39 C39 C38 120.18(16) . . ?
H39 C39 C40 120.18(16) . . ?
C39 C38 C37 121.5(3) . . ?
H38 C38 C37 119.23(17) . . ?
H38 C38 C39 119.23(17) . . ?
C19 C16 C3 109.8(8) . . ?
C17 C16 C3 113.0(7) . . ?
C17 C16 C19 105.7(8) . . ?
C18 C16 C3 109.4(7) . . ?
C18 C16 C19 110.3(8) . . ?
C18 C16 C17 108.6(8) . . ?
C31 C30 C29 111.5(2) . . ?
C32 C30 C29 112.5(2) . . ?
C32 C30 C31 111.6(3) . . ?
H30 C30 C29 106.97(13) . . ?
H30 C30 C31 106.97(18) . . ?
H30 C30 C32 106.97(18) . . ?
C47 C45 C37 112.1(2) . . ?
C46 C45 C37 110.4(3) . . ?
C46 C45 C47 110.6(3) . . ?
H45 C45 C37 107.84(15) . . ?
H45 C45 C47 107.8(2) . . ?
H45 C45 C46 107.84(18) . . ?
H35a C35 C33 109.5 . . ?
H35b C35 C33 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C33 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
C39 C40 C41 121.1(3) . . ?
H40 C40 C41 119.43(17) . . ?
H40 C40 C39 119.43(16) . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C49 C48 O1 109.6(10) . . ?
O1A C48 O1 13(2) . . ?
O1A C48 C49 103.9(13) . . ?
C49A C48 O1 105.3(11) . . ?
C49A C48 C49 23.2(13) . . ?
C49A C48 O1A 104.9(16) . . ?
H48a C48 O1 109.7(9) . . ?
H48a C48 C49 109.7(6) . . ?
H48a C48 O1A 123.0(17) . . ?
H48a C48 C49A 91.0(14) . . ?
H48b C48 O1 109.7(8) . . ?
H48b C48 C49 109.7(6) . . ?
H48b C48 O1A 101.7(15) . . ?
H48b C48 C49A 130.5(13) . . ?
H48b C48 H48a 108.2 . . ?
H48c C48 O1 98.7(9) . . ?
H48c C48 C49 130.1(6) . . ?
H48c C48 O1A 110.8(16) . . ?
H48c C48 C49A 110.8(15) . . ?
H48c C48 H48a 20.4 . . ?
H48c C48 H48b 97.3 . . ?
H48d C48 O1 121.7(9) . . ?
H48d C48 C49 90.3(6) . . ?
H48d C48 O1A 110.8(16) . . ?
H48d C48 C49A 110.8(13) . . ?
H48d C48 H48a 113.7 . . ?
H48d C48 H48b 19.8 . . ?
H48d C48 H48c 108.8 . . ?
H23a C23 C20 109.5 . . ?
H23b C23 C20 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C20 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
C44 C42 C41 109.8(3) . . ?
C43 C42 C41 113.5(4) . . ?
C43 C42 C44 108.7(4) . . ?
C43A C42 C41 102.2(6) . . ?
C43A C42 C44 141.6(6) . . ?
C43A C42 C43 36.3(5) . . ?
C44A C42 C41 122.0(10) . . ?
C44A C42 C44 40.7(13) . . ?
C44A C42 C43 68.4(13) . . ?
C44A C42 C43A 103.6(13) . . ?
H42 C42 C41 108.23(15) . . ?
H42 C42 C44 108.2(2) . . ?
H42 C42 C43 108.2(4) . . ?
H42 C42 C43A 80.3(5) . . ?
H42 C42 C44A 126.7(11) . . ?
H42a C42 C41 109.36(15) . . ?
H42a C42 C44 79.8(2) . . ?
H42a C42 C43 129.3(3) . . ?
H42a C42 C43A 109.4(5) . . ?
H42a C42 C44A 109.4(13) . . ?
H42a C42 H42 30.4 . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C57 C56 O3 104.9(3) . . ?
H56a C56 O3 110.8(2) . . ?
H56a C56 C57 110.8(3) . . ?
H56b C56 O3 110.77(19) . . ?
H56b C56 C57 110.8(2) . . ?
H56b C56 H56a 108.8 . . ?
H47a C47 C45 109.5 . . ?
H47b C47 C45 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C45 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H46a C46 C45 109.5 . . ?
H46b C46 C45 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C45 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
C54 C55 O2 105.1(9) . . ?
H55a C55 O2 110.7(6) . . ?
H55a C55 C54 110.7(6) . . ?
H55b C55 O2 110.7(6) . . ?
H55b C55 C54 110.7(7) . . ?
H55b C55 H55a 108.8 . . ?
C53 C52 O2 112.6(9) . . ?
H52a C52 O2 109.1(6) . . ?
H52a C52 C53 109.1(7) . . ?
H52b C52 O2 109.1(5) . . ?
H52b C52 C53 109.1(9) . . ?
H52b C52 H52a 107.8 . . ?
H22a C22 C20 109.5 . . ?
H22b C22 C20 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C20 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
C50 C49 C48 101.3(12) . . ?
H49a C49 C48 111.5(5) . . ?
H49a C49 C50 111.5(11) . . ?
H49b C49 C48 111.5(6) . . ?
H49b C49 C50 111.5(15) . . ?
H49b C49 H49a 109.3 . . ?
C58 C59 O3 107.4(3) . . ?
H59a C59 O3 110.2(2) . . ?
H59a C59 C58 110.2(3) . . ?
H59b C59 O3 110.2(2) . . ?
H59b C59 C58 110.2(3) . . ?
H59b C59 H59a 108.5 . . ?
C58 C57 C56 102.7(3) . . ?
H57a C57 C56 111.2(3) . . ?
H57a C57 C58 111.2(3) . . ?
H57b C57 C56 111.2(2) . . ?
H57b C57 C58 111.2(2) . . ?
H57b C57 H57a 109.1 . . ?
C57 C58 C59 103.9(3) . . ?
H58a C58 C59 111.0(3) . . ?
H58a C58 C57 111.0(3) . . ?
H58b C58 C59 111.0(3) . . ?
H58b C58 C57 111.0(3) . . ?
H58b C58 H58a 109.0 . . ?
C54 C53 C52 105.8(7) . . ?
H53a C53 C52 110.6(6) . . ?
H53a C53 C54 110.6(7) . . ?
H53b C53 C52 110.6(9) . . ?
H53b C53 C54 110.6(6) . . ?
H53b C53 H53a 108.7 . . ?
H19a C19 C16 109.5 . . ?
H19b C19 C16 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C16 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C53 C54 C55 103.2(8) . . ?
H54a C54 C55 111.1(6) . . ?
H54a C54 C53 111.1(4) . . ?
H54b C54 C55 111.1(6) . . ?
H54b C54 C53 111.1(7) . . ?
H54b C54 H54a 109.1 . . ?
H44a C44 C42 109.5 . . ?
H44b C44 C42 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C42 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
C51 C50 C49 104.3(13) . . ?
H50a C50 C49 110.9(12) . . ?
H50a C50 C51 110.9(13) . . ?
H50b C50 C49 110.9(14) . . ?
H50b C50 C51 110.9(12) . . ?
H50b C50 H50a 108.9 . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C50 C51 O1 108.0(12) . . ?
H51a C51 O1 110.1(7) . . ?
H51a C51 C50 110.1(11) . . ?
H51b C51 O1 110.1(10) . . ?
H51b C51 C50 110.1(14) . . ?
H51b C51 H51a 108.4 . . ?
H43a C43 C42 109.5 . . ?
H43b C43 C42 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C42 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H18a C18 C16 109.5 . . ?
H18b C18 C16 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C16 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H43d C43A C42 109.5 . . ?
H43e C43A C42 109.5 . . ?
H43e C43A H43d 109.5 . . ?
H43f C43A C42 109.5 . . ?
H43f C43A H43d 109.5 . . ?
H43f C43A H43e 109.5 . . ?
H44d C44A C42 109.5 . . ?
H44e C44A C42 109.5 . . ?
H44e C44A H44d 109.5 . . ?
H44f C44A C42 109.5 . . ?
H44f C44A H44d 109.5 . . ?
H44f C44A H44e 109.5 . . ?
C48 O1A K1 126.8(18) . . ?
C51A O1A K1 122.0(17) . . ?
C51A O1A C48 110.9(18) . . ?
C50A C51A O1A 100.6(19) . . ?
H51c C51A O1A 111.6(15) . . ?
H51c C51A C50A 112(2) . . ?
H51d C51A O1A 112(2) . . ?
H51d C51A C50A 112(2) . . ?
H51d C51A H51c 109.4 . . ?
C49A C50A C51A 111(2) . . ?
H50c C50A C51A 109(2) . . ?
H50c C50A C49A 109(3) . . ?
H50d C50A C51A 109.4(16) . . ?
H50d C50A C49A 109(2) . . ?
H50d C50A H50c 108.0 . . ?
C50A C49A C48 105(2) . . ?
H49c C49A C48 110.7(12) . . ?
H49c C49A C50A 111(3) . . ?
H49d C49A C48 110.7(15) . . ?
H49d C49A C50A 111(3) . . ?
H49d C49A H49c 108.8 . . ?
C54A C55A O2 105.8(18) . . ?
H55c C55A O2 110.6(12) . . ?
H55c C55A C54A 110.6(14) . . ?
H55d C55A O2 110.6(12) . . ?
H55d C55A C54A 110.6(14) . . ?
H55d C55A H55c 108.7 . . ?
C53A C54A C55A 106.3(18) . . ?
H54c C54A C55A 110.5(12) . . ?
H54c C54A C53A 110.5(11) . . ?
H54d C54A C55A 110.5(15) . . ?
H54d C54A C53A 110.5(16) . . ?
H54d C54A H54c 108.66322252(2) . . ?
C52A C53A C54A 98.6(17) . . ?
H53c C53A C54A 112.1(11) . . ?
H53c C53A C52A 112.1(13) . . ?
H53d C53A C54A 112.1(16) . . ?
H53d C53A C52A 112.1(13) . . ?
H53d C53A H53c 109.7 . . ?
O2 C52A K1 50.2(10) . . ?
C53A C52A K1 129.3(17) . . ?
C53A C52A O2 97.5(16) . . ?
H52c C52A K1 116.6 . . ?
H52c C52A O2 111.4(14) . . ?
H52c C52A C53A 111.3(14) . . ?
H52d C52A K1 65.8 . . ?
H52d C52A O2 114.0(12) . . ?
H52d C52A C53A 112.8(11) . . ?
H52d C52A H52c 109.5 . . ?
C19a C16a C3 110.8(15) . . ?
C17a C16a C3 107.9(15) . . ?
C17a C16a C19a 113.8(18) . . ?
C18a C16a C3 107.5(16) . . ?
C18a C16a C19a 103.7(17) . . ?
C18a C16a C17a 112.9(18) . . ?
H19d C19a C16a 109.5 . . ?
H19e C19a C16a 109.5 . . ?
H19e C19a H19d 109.5 . . ?
H19f C19a C16a 109.5 . . ?
H19f C19a H19d 109.5 . . ?
H19f C19a H19e 109.5 . . ?
H17d C17a C16a 109.5 . . ?
H17e C17a C16a 109.5 . . ?
H17e C17a H17d 109.5 . . ?
H17f C17a C16a 109.5 . . ?
H17f C17a H17d 109.5 . . ?
H17f C17a H17e 109.5 . . ?
H18d C18a C16a 109.5 . . ?
H18e C18a C16a 109.5 . . ?
H18e C18a H18d 109.5 . . ?
H18f C18a C16a 109.5 . . ?
H18f C18a H18d 109.5 . . ?
H18f C18a H18e 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 2.0578(18) . ?
Ge1 N2 2.1633(18) . ?
Ge1 N3 1.9039(19) . ?
K1 C7 3.281(2) . y
K1 O2 2.690(2) . y
K1 O1 2.734(14) . y
K1 C12 3.203(2) . y
K1 C9 3.149(3) . y
K1 O3 2.614(2) . y
K1 C8 3.226(2) . y
K1 C11 3.133(2) . y
K1 C10 3.086(3) . y
K1 O1A 2.62(3) . y
K1 C52A 3.32(3) . y
N1 C24 1.422(3) . ?
N1 C1 1.372(3) . ?
N2 C7 1.359(3) . ?
N2 C36 1.423(3) . ?
N3 C12 1.384(3) . ?
N3 C6 1.388(3) . ?
C7 C12 1.428(3) . ?
C7 C8 1.405(3) . ?
O2 C55 1.471(11) . ?
O2 C52 1.511(12) . ?
O2 C55A 1.40(2) . ?
O2 C52A 1.28(3) . ?
C24 C25 1.414(3) . ?
C24 C29 1.405(3) . ?
O1 C48 1.42(2) . ?
O1 C51 1.440(18) . ?
C25 C33 1.507(4) . ?
C25 C26 1.397(3) . ?
C1 C6 1.414(3) . ?
C1 C2 1.394(3) . ?
C36 C37 1.413(3) . ?
C36 C41 1.403(3) . ?
C12 C11 1.388(3) . ?
C6 C5 1.391(3) . ?
C9 C8 1.397(3) . ?
C9 C20 1.538(3) . ?
C9 C10 1.395(4) . ?
C29 C28 1.403(3) . ?
C29 C30 1.510(4) . ?
O3 C56 1.431(4) . ?
O3 C59 1.443(4) . ?
C8 H8 0.9500 . ?
C5 C13 1.534(3) . ?
C5 C4 1.393(3) . ?
C33 C35 1.522(4) . ?
C33 C34 1.536(4) . ?
C33 H33 1.0000 . ?
C26 C27 1.375(4) . ?
C26 H26 0.9500 . ?
C11 C13 1.540(3) . ?
C11 C10 1.410(3) . ?
C37 C38 1.394(4) . ?
C37 C45 1.510(4) . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C13 C15 1.534(4) . ?
C13 C14 1.539(4) . ?
C20 C21 1.545(4) . ?
C20 C23 1.525(4) . ?
C20 C22 1.540(5) . ?
C27 C28 1.379(4) . ?
C27 H27 0.9500 . ?
C41 C40 1.391(4) . ?
C41 C42 1.514(4) . ?
C3 C4 1.397(3) . ?
C3 C16 1.525(13) . ?
C3 C16a 1.56(2) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C28 H28 0.9500 . ?
C39 C38 1.373(4) . ?
C39 C40 1.378(4) . ?
C39 H39 0.9500 . ?
C38 H38 0.9500 . ?
C16 C19 1.573(13) . ?
C16 C17 1.516(11) . ?
C16 C18 1.540(13) . ?
C30 C31 1.532(4) . ?
C30 C32 1.521(4) . ?
C30 H30 1.0000 . ?
C45 C47 1.535(4) . ?
C45 C46 1.533(4) . ?
C45 H45 1.0000 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C40 H40 0.9500 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C48 C49 1.498(10) . ?
C48 O1A 1.46(3) . ?
C48 C49A 1.540(18) . ?
C48 H48a 0.9900 . ?
C48 H48b 0.9900 . ?
C48 H48c 0.9900 . ?
C48 H48d 0.9900 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C42 C44 1.576(6) . ?
C42 C43 1.506(6) . ?
C42 C43A 1.81(2) . ?
C42 C44A 1.405(17) . ?
C42 H42 1.0000 . ?
C42 H42a 1.0000 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C56 C57 1.476(5) . ?
C56 H56a 0.9900 . ?
C56 H56b 0.9900 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C55 C54 1.509(14) . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9900 . ?
C52 C53 1.325(18) . ?
C52 H52a 0.9900 . ?
C52 H52b 0.9900 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C49 C50 1.60(2) . ?
C49 H49a 0.9900 . ?
C49 H49b 0.9900 . ?
C59 C58 1.432(5) . ?
C59 H59a 0.9900 . ?
C59 H59b 0.9900 . ?
C57 C58 1.527(5) . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
C58 H58a 0.9900 . ?
C58 H58b 0.9900 . ?
C53 C54 1.503(12) . ?
C53 H53a 0.9900 . ?
C53 H53b 0.9900 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C54 H54a 0.9900 . ?
C54 H54b 0.9900 . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C50 C51 1.50(2) . ?
C50 H50a 0.9900 . ?
C50 H50b 0.9900 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C51 H51a 0.9900 . ?
C51 H51b 0.9900 . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C43A H43d 0.9800 . ?
C43A H43e 0.9800 . ?
C43A H43f 0.9800 . ?
C44A H44d 0.9800 . ?
C44A H44e 0.9800 . ?
C44A H44f 0.9800 . ?
O1A C51A 1.42(3) . ?
C51A C50A 1.54(3) . ?
C51A H51c 0.9900 . ?
C51A H51d 0.9900 . ?
C50A C49A 1.34(4) . ?
C50A H50c 0.9900 . ?
C50A H50d 0.9900 . ?
C49A H49c 0.9900 . ?
C49A H49d 0.9900 . ?
C55A C54A 1.42(3) . ?
C55A H55c 0.9900 . ?
C55A H55d 0.9900 . ?
C54A C53A 1.48(2) . ?
C54A H54c 0.9900 . ?
C54A H54d 0.9900 . ?
C53A C52A 1.78(3) . ?
C53A H53c 0.9900 . ?
C53A H53d 0.9900 . ?
C52A H52c 0.9900 . ?
C52A H52d 0.9900 . ?
C16a C19a 1.55(2) . ?
C16a C17a 1.52(3) . ?
C16a C18a 1.59(3) . ?
C19a H19d 0.9800 . ?
C19a H19e 0.9800 . ?
C19a H19f 0.9800 . ?
C17a H17d 0.9800 . ?
C17a H17e 0.9800 . ?
C17a H17f 0.9800 . ?
C18a H18d 0.9800 . ?
C18a H18e 0.9800 . ?
C18a H18f 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 N1 C24 C25 -94.35(18) . . . . ?
Ge1 N1 C24 C29 79.64(18) . . . . ?
Ge1 N1 C1 C6 0.14(17) . . . . ?
Ge1 N1 C1 C2 179.44(17) . . . . ?
Ge1 N2 C7 K1 -86.68(11) . . . . ?
Ge1 N2 C7 C12 -2.00(16) . . . . ?
Ge1 N2 C7 C8 178.26(15) . . . . ?
Ge1 N2 C36 C37 -92.43(19) . . . . ?
Ge1 N2 C36 C41 82.70(19) . . . . ?
Ge1 N3 C12 K1 92.29(14) . . . . ?
Ge1 N3 C12 C7 0.21(18) . . . . ?
Ge1 N3 C12 C11 -177.34(18) . . . . ?
Ge1 N3 C6 C1 0.37(18) . . . . ?
Ge1 N3 C6 C5 179.11(18) . . . . ?
K1 C7 N2 C36 95.49(17) . . . . ?
K1 C7 C12 N3 117.55(11) . . . . ?
K1 C7 C12 C11 -64.85(16) . . . . ?
K1 C7 C8 C9 64.35(15) . . . . ?
K1 O2 C55 C54 123.5(11) . . . . ?
K1 O2 C52 C53 -158.0(9) . . . . ?
K1 O2 C55A C54A 128(2) . . . . ?
K1 O2 C52A C53A -136.2(16) . . . . ?
K1 O1 C48 C49 130.4(10) . . . . ?
K1 O1 C48 O1A 64(3) . . . . ?
K1 O1 C48 C49A 154.3(17) . . . . ?
K1 O1 C51 C50 -133(2) . . . . ?
K1 C12 N3 C6 -95.45(16) . . . . ?
K1 C12 C7 N2 -116.28(11) . . . . ?
K1 C12 C7 C8 63.50(14) . . . . ?
K1 C12 C11 C13 111.27(14) . . . . ?
K1 C12 C11 C10 -67.18(16) . . . . ?
K1 C9 C8 C7 -67.16(14) . . . . ?
K1 C9 C20 C21 -34.76(18) . . . . ?
K1 C9 C20 C23 85.0(2) . . . . ?
K1 C9 C20 C22 -152.2(2) . . . . ?
K1 C9 C10 C11 69.61(16) . . . . ?
K1 O3 C56 C57 -158.7(4) . . . . ?
K1 O3 C59 C58 -179.1(4) . . . . ?
K1 C8 C7 N2 116.83(13) . . . . ?
K1 C8 C7 C12 -62.91(14) . . . . ?
K1 C8 C9 C20 -114.58(14) . . . . ?
K1 C8 C9 C10 66.33(15) . . . . ?
K1 C11 C12 N3 -114.83(12) . . . . ?
K1 C11 C12 C7 67.80(14) . . . . ?
K1 C11 C13 C5 102.15(17) . . . . ?
K1 C11 C13 C15 -17.9(2) . . . . ?
K1 C11 C13 C14 -138.4(2) . . . . ?
K1 C11 C10 C9 -70.04(16) . . . . ?
K1 C10 C9 C8 -69.55(15) . . . . ?
K1 C10 C9 C20 111.40(15) . . . . ?
K1 C10 C11 C12 70.08(15) . . . . ?
K1 C10 C11 C13 -108.38(15) . . . . ?
K1 O1A C48 O1 -99(3) . . . . ?
K1 O1A C48 C49 144(2) . . . . ?
K1 O1A C48 C49A 168(2) . . . . ?
K1 O1A C51A C50A -155(3) . . . . ?
K1 C52A O2 C55 163.5(9) . . . . ?
K1 C52A O2 C52 84(3) . . . . ?
K1 C52A O2 C55A -179.8(13) . . . . ?
N1 C24 C25 C33 -7.2(2) . . . . ?
N1 C24 C25 C26 171.7(2) . . . . ?
N1 C24 C29 C28 -171.9(2) . . . . ?
N1 C24 C29 C30 8.4(2) . . . . ?
N1 C1 C6 N3 -0.3(2) . . . . ?
N1 C1 C6 C5 -179.1(2) . . . . ?
N1 C1 C2 C3 -179.0(3) . . . . ?
N2 C7 C12 N3 1.3(2) . . . . ?
N2 C7 C12 C11 178.9(2) . . . . ?
N2 C7 C8 C9 -178.8(2) . . . . ?
N2 C36 C37 C38 173.9(2) . . . . ?
N2 C36 C37 C45 -5.3(3) . . . . ?
N2 C36 C41 C40 -173.1(2) . . . . ?
N2 C36 C41 C42 5.4(3) . . . . ?
N3 C12 C7 C8 -178.96(19) . . . . ?
N3 C12 C11 C13 -3.6(3) . . . . ?
N3 C12 C11 C10 178.0(2) . . . . ?
N3 C6 C1 C2 -179.7(2) . . . . ?
N3 C6 C5 C13 0.5(3) . . . . ?
N3 C6 C5 C4 178.9(3) . . . . ?
C7 C12 C11 C13 179.1(2) . . . . ?
C7 C12 C11 C10 0.6(3) . . . . ?
C7 C8 C9 C20 178.3(2) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
O2 C55 C54 C53 30.4(10) . . . . ?
O2 C52 C53 C54 20.2(11) . . . . ?
O2 C55A C54A C53A 30(3) . . . . ?
C24 C25 C33 C35 104.1(2) . . . . ?
C24 C25 C33 C34 -130.3(3) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C24 C29 C28 C27 -0.3(2) . . . . ?
C24 C29 C30 C31 113.1(3) . . . . ?
C24 C29 C30 C32 -120.7(2) . . . . ?
O1 C48 C49 C50 24.3(16) . . . . ?
O1 C48 O1A C51A 88(8) . . . . ?
O1 C48 C49A C50A -26(3) . . . . ?
O1 C51 C50 C49 -16.4(15) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C1 C6 C5 C13 179.2(2) . . . . ?
C1 C6 C5 C4 -2.4(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C1 C2 C3 C16 177.4(6) . . . . ?
C1 C2 C3 C16a 177.4(12) . . . . ?
C36 C37 C38 C39 -0.5(3) . . . . ?
C36 C37 C45 C47 -125.4(3) . . . . ?
C36 C37 C45 C46 110.7(3) . . . . ?
C36 C41 C40 C39 -1.3(3) . . . . ?
C36 C41 C42 C44 -99.3(3) . . . . ?
C36 C41 C42 C43 138.8(5) . . . . ?
C36 C41 C42 C43A 102.4(6) . . . . ?
C36 C41 C42 C44A -142.8(17) . . . . ?
C12 C11 C13 C5 9.7(3) . . . . ?
C12 C11 C13 C15 -110.4(3) . . . . ?
C12 C11 C13 C14 129.2(3) . . . . ?
C12 C11 C10 C9 0.0(3) . . . . ?
C6 C5 C13 C11 -8.2(3) . . . . ?
C6 C5 C13 C15 111.9(3) . . . . ?
C6 C5 C13 C14 -128.1(3) . . . . ?
C6 C5 C4 C3 1.6(3) . . . . ?
C9 C10 C11 C13 -178.4(2) . . . . ?
C29 C28 C27 C26 -1.2(3) . . . . ?
O3 C56 C57 C58 -31.8(4) . . . . ?
O3 C59 C58 C57 -22.8(4) . . . . ?
C5 C13 C11 C10 -171.9(2) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C5 C4 C3 C16 -178.4(6) . . . . ?
C5 C4 C3 C16a -178.3(12) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C2 C3 C16 C19 130.1(6) . . . . ?
C2 C3 C16 C17 12.4(5) . . . . ?
C2 C3 C16 C18 -108.8(6) . . . . ?
C2 C3 C16a C19a -176.1(15) . . . . ?
C2 C3 C16a C17a 58.7(10) . . . . ?
C2 C3 C16a C18a -63.4(10) . . . . ?
C41 C40 C39 C38 -0.4(3) . . . . ?
C48 C49 C50 C51 -4.2(14) . . . . ?
C48 O1A C51A C50A 19(3) . . . . ?
C48 C49A C50A C51A 25(4) . . . . ?
C56 C57 C58 C59 33.7(4) . . . . ?
C55 C54 C53 C52 -31.1(10) . . . . ?
O1A C51A C50A C49A -28(4) . . . . ?
C55A C54A C53A C52A -5(2) . . . . ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C3 C16 1 1
C3 C19 1 5
C3 C17 1 6
C3 C18 1 7
C3 C16a 1 1
C3 C19a 1 5
C3 C17a 1 6
C3 C18a 1 7
C16 C19 1 2
C16 C17 1 3
C16 C18 1 4
C19 C17 1 8
C19 C18 1 9
C17 C18 1 10
C16a C19a 1 2
C16a C17a 1 3
C16a C18a 1 4
C19a C17a 1 8
C19a C18a 1 9
C17a C18a 1 10
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5418 0.0164 0.0164
2 0.0200 1.5593 0.0138 0.0138
3 0.0200 1.5190 0.0027 0.0027
4 0.0200 1.5649 0.0246 0.0246
5 0.0400 2.5448 0.0101 0.0101
6 0.0400 2.5138 0.0233 0.0233
7 0.0400 2.5201 0.0185 0.0185
8 0.0400 2.5159 0.0528 0.0528
9 0.0400 2.5104 0.0446 0.0446
10 0.0400 2.5381 0.0558 0.0558
loop_
_restr_rigu_atom_site_label_1
_restr_rigu_atom_site_label_2
_restr_rigu_target_weight_param
_restr_rigu_u13_diff
_restr_rigu_u23_diff
_restr_rigu_u33_diff
O2 C55A 0.004000 -0.002954 -0.000477 0.004247
O2 C54A 0.004000 0.013171 -0.006105 -0.002947
O2 C53A 0.004000 0.006068 -0.008075 -0.014621
O2 C52A 0.004000 0.004319 -0.011223 0.001878
C16 C19 0.004000 0.008384 0.001971 -0.004146
C16 C17 0.004000 0.008113 0.011095 -0.009182
C16 C18 0.004000 0.022689 -0.010493 -0.015408
C48 O1A 0.004000 0.000300 0.001079 0.003674
C48 C51A 0.004000 -0.005120 -0.005277 0.001520
C48 C50A 0.004000 -0.007429 -0.014178 0.005294
C48 C49A 0.004000 -0.004235 -0.000405 0.005933
C19 C17 0.004000 0.021385 -0.020030 -0.003743
C19 C18 0.004000 0.070880 0.023213 -0.040666
C17 C18 0.004000 -0.011691 -0.030523 -0.006948
O1A C51A 0.004000 -0.001274 -0.000840 -0.001616
O1A C50A 0.004000 -0.001684 -0.008230 0.003589
O1A C49A 0.004000 0.002754 -0.001714 -0.005548
C51A C50A 0.004000 -0.003205 0.007175 0.005867
C51A C49A 0.004000 0.000254 -0.000496 -0.002152
C50A C49A 0.004000 -0.000885 0.006658 -0.002235
C55A C54A 0.004000 -0.000955 0.004986 0.001847
C55A C53A 0.004000 -0.007683 0.003878 -0.003363
C55A C52A 0.004000 0.006831 0.005448 0.001155
C54A C53A 0.004000 -0.004451 0.001482 -0.002696
C54A C52A 0.004000 -0.001278 0.009400 -0.000664
C53A C52A 0.004000 -0.008579 0.002666 -0.003266
C16a C19a 0.004000 -0.000004 -0.007517 0.001099
C16a C17a 0.004000 0.011389 0.000671 -0.004757
C16a C18a 0.004000 0.020379 -0.006936 -0.003005
C19a C17a 0.004000 0.035434 -0.001221 -0.020187
C19a C18a 0.004000 -0.004520 0.028545 -0.010314
C17a C18a 0.004000 0.003804 -0.066293 -0.024979
