# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1030791'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
3(C18 H36 O6 N2 K), Ge8 As4 V, 2(C7 H8), C2 H8 N2
;
_chemical_formula_sum            'C70 H132 As4 Ge8 K3 N8 O18 V'
_chemical_formula_weight         2422.47

# start Validation Reply Form
_vrf_CHEMW03_shelx               
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Use of Back Fourier Transform Procedure (Platon Squeeze),
For this and several other alerts see _refine_special_details
;

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9985(7)
_cell_length_b                   16.7415(11)
_cell_length_c                   25.3291(18)
_cell_angle_alpha                80.709(6)
_cell_angle_beta                 88.755(5)
_cell_angle_gamma                69.258(5)
_cell_volume                     4692.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12356
_cell_measurement_theta_min      1.32
_cell_measurement_theta_max      24.53

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    4.215
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_process_details   'Coppens et al. (1965)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'IPDS2 (Stoe)'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean 6.7
_diffrn_reflns_number            41618
_diffrn_reflns_av_unetI/netI     0.2813
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.545
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             16426
_reflns_number_gt                4761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'XAREA 1.66 (Stoe 2013)'
_computing_cell_refinement       'XAREA 1.66 (Stoe 2013)'
_computing_data_reduction        'XAREA 1.66 (Stoe 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.2i (Brandenburg 2012)'
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16426
_refine_ls_number_parameters     886
_refine_ls_number_restraints     579
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   0.687
_refine_ls_restrained_S_all      0.720
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
V_6 V 0.6538(2) 0.67132(19) 0.69062(10) 0.0502(6) Uani 0.8264(15) 1 d D . P A 1
Ge1_6 Ge 0.52323(16) 0.78522(11) 0.76047(7) 0.0698(5) Uani 0.5509(10) 1 d D . P
A 1
Ge2_6 Ge 0.6408(2) 0.83200(14) 0.68539(10) 0.0638(6) Uani 0.5509(10) 1 d D . P
A 1
Ge3_6 Ge 0.58613(18) 0.79543(15) 0.60138(9) 0.0601(7) Uani 0.5509(10) 1 d D . P
A 1
Ge4_6 Ge 0.4594(2) 0.69944(15) 0.63015(10) 0.0543(5) Uani 0.5509(10) 1 d D . P
A 1
Ge5_6 Ge 0.44413(13) 0.68359(10) 0.72858(7) 0.0590(5) Uani 0.5509(10) 1 d D . P
A 1
Ge6_6 Ge 0.7084(2) 0.66148(18) 0.79777(9) 0.0732(6) Uani 0.5509(10) 1 d D . P A
1
Ge7_6 Ge 0.8280(2) 0.71798(16) 0.73120(12) 0.0748(6) Uani 0.5509(10) 1 d D . P
A 1
Ge8_6 Ge 0.88525(15) 0.60162(12) 0.67504(7) 0.0682(6) Uani 0.5509(10) 1 d D . P
A 1
Ge9_6 Ge 0.76087(14) 0.49904(9) 0.70260(5) 0.0635(5) Uani 0.5509(10) 1 d D . P
A 1
Ge10_6 Ge 0.62663(12) 0.55716(9) 0.77443(5) 0.0613(5) Uani 0.5509(10) 1 d D . P
A 1
Ge11_6 Ge 0.7590(2) 0.65985(19) 0.59086(9) 0.0634(6) Uani 0.5509(10) 1 d D . P
A 1
Ge12_6 Ge 0.6361(3) 0.56815(18) 0.61757(9) 0.0571(5) Uani 0.5509(10) 1 d D . P
A 1
As1_6 As 0.52323(16) 0.78522(11) 0.76047(7) 0.0698(5) Uani 0.2754(5) 1 d . . P
A 1
As2_6 As 0.6408(2) 0.83200(14) 0.68539(10) 0.0638(6) Uani 0.2754(5) 1 d . . P A
1
As3_6 As 0.58613(18) 0.79543(15) 0.60138(9) 0.0601(7) Uani 0.2754(5) 1 d . . P
A 1
As4_6 As 0.4594(2) 0.69944(15) 0.63015(10) 0.0543(5) Uani 0.2754(5) 1 d . . P A
1
As5_6 As 0.44413(13) 0.68359(10) 0.72858(7) 0.0590(5) Uani 0.2754(5) 1 d . . P
A 1
As6_6 As 0.7084(2) 0.66148(18) 0.79777(9) 0.0732(6) Uani 0.2754(5) 1 d . . P A
1
As7_6 As 0.8280(2) 0.71798(16) 0.73120(12) 0.0748(6) Uani 0.2754(5) 1 d . . P A
1
As8_6 As 0.88525(15) 0.60162(12) 0.67504(7) 0.0682(6) Uani 0.2754(5) 1 d . . P
A 1
As9_6 As 0.76087(14) 0.49904(9) 0.70260(5) 0.0635(5) Uani 0.2754(5) 1 d . . P A
1
As10_6 As 0.62663(12) 0.55716(9) 0.77443(5) 0.0613(5) Uani 0.2754(5) 1 d . . P
A 1
As11_6 As 0.7590(2) 0.65985(19) 0.59086(9) 0.0634(6) Uani 0.2754(5) 1 d . . P A
1
As12_6 As 0.6361(3) 0.56815(18) 0.61757(9) 0.0571(5) Uani 0.2754(5) 1 d . . P A
1
V_7 V 0.6767(11) 0.6672(9) 0.6839(5) 0.0502(6) Uani 0.0897(14) 1 d D . P B 2
Ge1_7 Ge 0.724(2) 0.6507(14) 0.7940(6) 0.0732(6) Uani 0.0598(9) 1 d D . P B 2
Ge2_7 Ge 0.5144(13) 0.7466(9) 0.7488(6) 0.0698(5) Uani 0.0598(9) 1 d D . P B 2
Ge3_7 Ge 0.4538(9) 0.6633(8) 0.6987(5) 0.0590(5) Uani 0.0598(9) 1 d D . P B 2
Ge4_7 Ge 0.6296(10) 0.5226(6) 0.6999(4) 0.0635(5) Uani 0.0598(9) 1 d D . P B 2
Ge5_7 Ge 0.8197(10) 0.5257(6) 0.7472(4) 0.035(3) Uani 0.0598(9) 1 d D . P B 2
Ge6_7 Ge 0.8218(19) 0.7354(15) 0.7315(11) 0.0748(6) Uani 0.0598(9) 1 d D . P B
2
Ge7_7 Ge 0.626(2) 0.8361(10) 0.6952(9) 0.0638(6) Uani 0.0598(9) 1 d D . P B 2
Ge8_7 Ge 0.6145(18) 0.8022(11) 0.6046(7) 0.0601(7) Uani 0.0598(9) 1 d D . P B 2
Ge9_7 Ge 0.7954(15) 0.6638(14) 0.5925(6) 0.0634(6) Uani 0.0598(9) 1 d D . P B 2
Ge10_7 Ge 0.9123(11) 0.6290(12) 0.6773(7) 0.0682(6) Uani 0.0598(9) 1 d D . P B
2
Ge11_7 Ge 0.4929(11) 0.7105(9) 0.6063(5) 0.0543(5) Uani 0.0598(9) 1 d D . P B 2
Ge12_7 Ge 0.6703(15) 0.5700(11) 0.6054(6) 0.0571(5) Uani 0.0598(9) 1 d D . P B
2
As1_7 As 0.724(2) 0.6507(14) 0.7940(6) 0.0732(6) Uani 0.0299(5) 1 d . . P B 2
As2_7 As 0.5144(13) 0.7466(9) 0.7488(6) 0.0698(5) Uani 0.0299(5) 1 d . . P B 2
As3_7 As 0.4538(9) 0.6633(8) 0.6987(5) 0.0590(5) Uani 0.0299(5) 1 d . . P B 2
As4_7 As 0.6296(10) 0.5226(6) 0.6999(4) 0.0635(5) Uani 0.0299(5) 1 d . . P B 2
As5_7 As 0.8197(10) 0.5257(6) 0.7472(4) 0.035(3) Uani 0.0299(5) 1 d . . P B 2
As6_7 As 0.8218(19) 0.7354(15) 0.7315(11) 0.0748(6) Uani 0.0299(5) 1 d . . P B
2
As7_7 As 0.626(2) 0.8361(10) 0.6952(9) 0.0638(6) Uani 0.0299(5) 1 d . . P B 2
As8_7 As 0.6145(18) 0.8022(11) 0.6046(7) 0.0601(7) Uani 0.0299(5) 1 d . . P B 2
As9_7 As 0.7954(15) 0.6638(14) 0.5925(6) 0.0634(6) Uani 0.0299(5) 1 d . . P B 2
As10_7 As 0.9123(11) 0.6290(12) 0.6773(7) 0.0682(6) Uani 0.0299(5) 1 d . . P B
2
As11_7 As 0.4929(11) 0.7105(9) 0.6063(5) 0.0543(5) Uani 0.0299(5) 1 d . . P B 2
As12_7 As 0.6703(15) 0.5700(11) 0.6054(6) 0.0571(5) Uani 0.0299(5) 1 d . . P B
2
V_8 V 0.6735(12) 0.6695(9) 0.6861(5) 0.0502(6) Uani 0.0838(14) 1 d D . P C 3
Ge1_8 Ge 0.650(2) 0.5642(14) 0.6139(8) 0.0571(5) Uani 0.0559(9) 1 d D . P C 3
Ge2_8 Ge 0.7515(19) 0.6760(15) 0.5874(6) 0.0634(6) Uani 0.0559(9) 1 d D . P C 3
Ge3_8 Ge 0.8890(10) 0.6686(9) 0.6551(5) 0.0682(6) Uani 0.0559(9) 1 d D . P C 3
Ge4_8 Ge 0.8762(10) 0.5437(6) 0.7295(4) 0.035(3) Uani 0.0559(9) 1 d D . P C 3
Ge5_8 Ge 0.6861(13) 0.5082(7) 0.7106(5) 0.0635(5) Uani 0.0559(9) 1 d D . P C 3
Ge6_8 Ge 0.4647(17) 0.6827(16) 0.6335(9) 0.0543(5) Uani 0.0559(9) 1 d D . P C 3
Ge7_8 Ge 0.5531(18) 0.7919(12) 0.6004(7) 0.0601(7) Uani 0.0559(9) 1 d D . P C 3
Ge8_8 Ge 0.5912(14) 0.8390(9) 0.6832(7) 0.0638(6) Uani 0.0559(9) 1 d D . P C 3
Ge9_8 Ge 0.5545(13) 0.7443(9) 0.7675(6) 0.0698(5) Uani 0.0559(9) 1 d D . P C 3
Ge10_8 Ge 0.4765(11) 0.6493(9) 0.7273(7) 0.0590(5) Uani 0.0559(9) 1 d D . P C 3
Ge11_8 Ge 0.7986(12) 0.7691(9) 0.7164(6) 0.0748(6) Uani 0.0559(9) 1 d D . P C 3
Ge12_8 Ge 0.7737(13) 0.6498(10) 0.7875(5) 0.0732(6) Uani 0.0559(9) 1 d D . P C
3
As1_8 As 0.650(2) 0.5642(14) 0.6139(8) 0.0571(5) Uani 0.0279(5) 1 d . . P C 3
As2_8 As 0.7515(19) 0.6760(15) 0.5874(6) 0.0634(6) Uani 0.0279(5) 1 d . . P C 3
As3_8 As 0.8890(10) 0.6686(9) 0.6551(5) 0.0682(6) Uani 0.0279(5) 1 d . . P C 3
As4_8 As 0.8762(10) 0.5437(6) 0.7295(4) 0.035(3) Uani 0.0279(5) 1 d . . P C 3
As5_8 As 0.6861(13) 0.5082(7) 0.7106(5) 0.0635(5) Uani 0.0279(5) 1 d . . P C 3
As6_8 As 0.4647(17) 0.6827(16) 0.6335(9) 0.0543(5) Uani 0.0279(5) 1 d . . P C 3
As7_8 As 0.5531(18) 0.7919(12) 0.6004(7) 0.0601(7) Uani 0.0279(5) 1 d . . P C 3
As8_8 As 0.5912(14) 0.8390(9) 0.6832(7) 0.0638(6) Uani 0.0279(5) 1 d . . P C 3
As9_8 As 0.5545(13) 0.7443(9) 0.7675(6) 0.0698(5) Uani 0.0279(5) 1 d . . P C 3
As10_8 As 0.4765(11) 0.6493(9) 0.7273(7) 0.0590(5) Uani 0.0279(5) 1 d . . P C 3
As11_8 As 0.7986(12) 0.7691(9) 0.7164(6) 0.0748(6) Uani 0.0279(5) 1 d . . P C 3
As12_8 As 0.7737(13) 0.6498(10) 0.7875(5) 0.0732(6) Uani 0.0279(5) 1 d . . P C
3
K_1 K 0.35443(17) 0.30654(13) 0.66269(8) 0.0454(6) Uani 1 1 d . . . . .
N1_1 N 0.2727(6) 0.4683(5) 0.5851(3) 0.046(2) Uani 1 1 d D . . . .
N2_1 N 0.4357(7) 0.1456(5) 0.7404(3) 0.055(2) Uani 1 1 d D . . . .
C1_1 C 0.2968(8) 0.5354(6) 0.6093(4) 0.048(3) Uani 1 1 d D . . . .
H1A_1 H 0.2495 0.5929 0.5890 0.057 Uiso 1 1 calc R U . . .
H1B_1 H 0.3821 0.5276 0.6054 0.057 Uiso 1 1 calc R U . . .
C2_1 C 0.2687(8) 0.5349(6) 0.6672(3) 0.054(3) Uani 1 1 d D . . . .
H2A_1 H 0.2881 0.5817 0.6797 0.065 Uiso 1 1 calc R U . . .
H2B_1 H 0.1820 0.5480 0.6708 0.065 Uiso 1 1 calc R U . . .
O1_1 O 0.3323(6) 0.4536(4) 0.7019(2) 0.059(2) Uani 1 1 d D . . . .
C3_1 C 0.4523(9) 0.4442(7) 0.7138(4) 0.076(4) Uani 1 1 d D . . . .
H3A_1 H 0.4553 0.4990 0.7225 0.092 Uiso 1 1 calc R U . . .
H3B_1 H 0.5019 0.4296 0.6826 0.092 Uiso 1 1 calc R U . . .
C4_1 C 0.4978(9) 0.3736(7) 0.7604(4) 0.067(3) Uani 1 1 d D . . . .
H4A_1 H 0.5780 0.3697 0.7722 0.080 Uiso 1 1 calc R U . . .
H4B_1 H 0.4440 0.3861 0.7906 0.080 Uiso 1 1 calc R U . . .
O2_1 O 0.5041(6) 0.2943(5) 0.7456(2) 0.061(2) Uani 1 1 d D . . . .
C5_1 C 0.5248(8) 0.2248(7) 0.7896(4) 0.061(3) Uani 1 1 d D . . . .
H5A_1 H 0.4569 0.2386 0.8137 0.074 Uiso 1 1 calc R U . . .
H5B_1 H 0.5978 0.2175 0.8103 0.074 Uiso 1 1 calc R U . . .
C6_1 C 0.5385(9) 0.1448(6) 0.7704(4) 0.063(3) Uani 1 1 d D . . . .
H6A_1 H 0.5564 0.0975 0.8016 0.075 Uiso 1 1 calc R U . . .
H6B_1 H 0.6082 0.1310 0.7473 0.075 Uiso 1 1 calc R U . . .
C7_1 C 0.1442(7) 0.4891(6) 0.5745(4) 0.049(3) Uani 1 1 d D . . . .
H7A_1 H 0.1011 0.5140 0.6051 0.059 Uiso 1 1 calc R U . . .
H7B_1 H 0.1190 0.5351 0.5426 0.059 Uiso 1 1 calc R U . . .
C8_1 C 0.1046(8) 0.4207(6) 0.5656(3) 0.043(3) Uani 1 1 d D . . . .
H8A_1 H 0.1415 0.3985 0.5330 0.052 Uiso 1 1 calc R U . . .
H8B_1 H 0.0171 0.4448 0.5588 0.052 Uiso 1 1 calc R U . . .
O3_1 O 0.1331(5) 0.3495(4) 0.6097(2) 0.0505(18) Uani 1 1 d D . . . .
C9_1 C 0.0572(8) 0.3672(7) 0.6533(3) 0.055(3) Uani 1 1 d D . . . .
H9A_1 H -0.0268 0.3945 0.6397 0.066 Uiso 1 1 calc R U . . .
H9B_1 H 0.0762 0.4084 0.6722 0.066 Uiso 1 1 calc R U . . .
C10_1 C 0.0720(8) 0.2862(6) 0.6912(4) 0.058(3) Uani 1 1 d D . . . .
H10A_1 H 0.0096 0.2977 0.7181 0.070 Uiso 1 1 calc R U . . .
H10B_1 H 0.0637 0.2420 0.6715 0.070 Uiso 1 1 calc R U . . .
O4_1 O 0.1876(5) 0.2550(4) 0.7174(2) 0.0535(18) Uani 1 1 d D . . . .
C11_1 C 0.2187(8) 0.1702(6) 0.7449(4) 0.057(3) Uani 1 1 d D . . . .
H11A_1 H 0.2244 0.1304 0.7191 0.068 Uiso 1 1 calc R U . . .
H11B_1 H 0.1562 0.1664 0.7703 0.068 Uiso 1 1 calc R U . . .
C12_1 C 0.3360(8) 0.1438(7) 0.7748(4) 0.064(3) Uani 1 1 d D . . . .
H12A_1 H 0.3281 0.1829 0.8012 0.076 Uiso 1 1 calc R U . . .
H12B_1 H 0.3550 0.0844 0.7949 0.076 Uiso 1 1 calc R U . . .
C13_1 C 0.3384(8) 0.4540(6) 0.5354(4) 0.066(3) Uani 1 1 d D . . . .
H13A_1 H 0.3303 0.5110 0.5140 0.079 Uiso 1 1 calc R U . . .
H13B_1 H 0.3011 0.4249 0.5140 0.079 Uiso 1 1 calc R U . . .
C14_1 C 0.4692(7) 0.4003(6) 0.5446(4) 0.053(3) Uani 1 1 d D . . . .
H14A_1 H 0.5065 0.3949 0.5095 0.064 Uiso 1 1 calc R U . . .
H14B_1 H 0.5074 0.4313 0.5640 0.064 Uiso 1 1 calc R U . . .
O5_1 O 0.4930(5) 0.3156(4) 0.5744(2) 0.0419(16) Uani 1 1 d D . . . .
C15_1 C 0.4684(8) 0.2587(6) 0.5460(4) 0.055(3) Uani 1 1 d D . . . .
H15A_1 H 0.4988 0.2642 0.5094 0.067 Uiso 1 1 calc R U . . .
H15B_1 H 0.3812 0.2728 0.5429 0.067 Uiso 1 1 calc R U . . .
C16_1 C 0.5269(8) 0.1685(5) 0.5747(3) 0.051(3) Uani 1 1 d D . . . .
H16A_1 H 0.5180 0.1271 0.5528 0.062 Uiso 1 1 calc R U . . .
H16B_1 H 0.6131 0.1562 0.5805 0.062 Uiso 1 1 calc R U . . .
O6_1 O 0.4728(5) 0.1584(4) 0.6254(2) 0.0484(18) Uani 1 1 d D . . . .
C17_1 C 0.5430(8) 0.0845(6) 0.6617(3) 0.049(3) Uani 1 1 d D . . . .
H17A_1 H 0.6156 0.0929 0.6735 0.059 Uiso 1 1 calc R U . . .
H17B_1 H 0.5679 0.0327 0.6439 0.059 Uiso 1 1 calc R U . . .
C18_1 C 0.4684(9) 0.0717(6) 0.7099(4) 0.063(3) Uani 1 1 d D . . . .
H18A_1 H 0.3948 0.0656 0.6974 0.076 Uiso 1 1 calc R U . . .
H18B_1 H 0.5142 0.0176 0.7341 0.076 Uiso 1 1 calc R U . . .
K_2 K -0.02394(18) 0.07657(14) 0.61728(8) 0.0529(6) Uani 1 1 d . . . . .
N1_2 N -0.1079(6) 0.2328(4) 0.5330(3) 0.045(2) Uani 1 1 d D . . . .
N2_2 N 0.0610(8) -0.0798(6) 0.6991(4) 0.074(3) Uani 1 1 d D . . . .
C1_2 C -0.0108(7) 0.2293(7) 0.4965(4) 0.063(3) Uani 1 1 d D . . . .
H1A_2 H -0.0329 0.2856 0.4722 0.076 Uiso 1 1 calc R U . . .
H1B_2 H -0.0036 0.1844 0.4743 0.076 Uiso 1 1 calc R U . . .
C2_2 C 0.1097(8) 0.2103(7) 0.5224(4) 0.066(3) Uani 1 1 d D . . . .
H2A_2 H 0.1692 0.2103 0.4947 0.079 Uiso 1 1 calc R U . . .
H2B_2 H 0.1058 0.2549 0.5444 0.079 Uiso 1 1 calc R U . . .
O1_2 O 0.1431(5) 0.1270(4) 0.5553(3) 0.0582(19) Uani 1 1 d D . . . .
C3_2 C 0.2583(8) 0.1054(6) 0.5806(4) 0.059(3) Uani 1 1 d D . . . .
H3A_2 H 0.3159 0.1126 0.5534 0.071 Uiso 1 1 calc R U . . .
H3B_2 H 0.2535 0.1444 0.6067 0.071 Uiso 1 1 calc R U . . .
C4_2 C 0.2970(10) 0.0177(7) 0.6072(5) 0.075(4) Uani 1 1 d D . . . .
H4A_2 H 0.2981 -0.0208 0.5812 0.090 Uiso 1 1 calc R U . . .
H4B_2 H 0.3791 0.0006 0.6223 0.090 Uiso 1 1 calc R U . . .
O2_2 O 0.2203(6) 0.0079(4) 0.6485(3) 0.073(2) Uani 1 1 d D . . . .
C5_2 C 0.2596(12) -0.0803(9) 0.6768(6) 0.133(6) Uani 1 1 d D . . . .
H5A_2 H 0.3415 -0.0965 0.6919 0.160 Uiso 1 1 calc R U . . .
H5B_2 H 0.2617 -0.1198 0.6513 0.160 Uiso 1 1 calc R U . . .
C6_2 C 0.1795(10) -0.0906(8) 0.7205(5) 0.092(4) Uani 1 1 d D . . . .
H6A_2 H 0.2150 -0.1488 0.7423 0.111 Uiso 1 1 calc R U . . .
H6B_2 H 0.1711 -0.0470 0.7439 0.111 Uiso 1 1 calc R U . . .
C7_2 C -0.1342(8) 0.3094(6) 0.5602(4) 0.052(3) Uani 1 1 d D . . . .
H7A_2 H -0.1729 0.3624 0.5338 0.063 Uiso 1 1 calc R U . . .
H7B_2 H -0.0580 0.3116 0.5728 0.063 Uiso 1 1 calc R U . . .
C8_2 C -0.2126(8) 0.3095(6) 0.6067(3) 0.057(3) Uani 1 1 d D . . . .
H8A_2 H -0.2316 0.3643 0.6210 0.069 Uiso 1 1 calc R U . . .
H8B_2 H -0.2883 0.3054 0.5950 0.069 Uiso 1 1 calc R U . . .
O3_2 O -0.1524(5) 0.2369(4) 0.6479(2) 0.0521(18) Uani 1 1 d D . . . .
C9_2 C -0.2230(8) 0.2351(6) 0.6942(4) 0.057(3) Uani 1 1 d D . . . .
H9A_2 H -0.2985 0.2288 0.6842 0.069 Uiso 1 1 calc R U . . .
H9B_2 H -0.2430 0.2901 0.7083 0.069 Uiso 1 1 calc R U . . .
C10_2 C -0.1564(9) 0.1622(7) 0.7355(4) 0.065(3) Uani 1 1 d D . . . .
H10A_2 H -0.0812 0.1692 0.7452 0.078 Uiso 1 1 calc R U . . .
H10B_2 H -0.2040 0.1634 0.7680 0.078 Uiso 1 1 calc R U . . .
O4_2 O -0.1293(6) 0.0816(5) 0.7187(3) 0.071(2) Uani 1 1 d D . . . .
C11_2 C -0.0666(14) 0.0133(7) 0.7598(4) 0.117(6) Uani 1 1 d D . . . .
H11A_2 H -0.1207 0.0106 0.7896 0.140 Uiso 1 1 calc R U . . .
H11B_2 H 0.0005 0.0262 0.7737 0.140 Uiso 1 1 calc R U . . .
C12_2 C -0.0210(12) -0.0693(8) 0.7429(5) 0.116(5) Uani 1 1 d D . . . .
H12A_2 H -0.0897 -0.0836 0.7324 0.139 Uiso 1 1 calc R U . . .
H12B_2 H 0.0201 -0.1128 0.7743 0.139 Uiso 1 1 calc R U . . .
C13_2 C -0.2149(8) 0.2348(6) 0.5048(4) 0.054(3) Uani 1 1 d D . . . .
H13A_2 H -0.2310 0.2786 0.4719 0.065 Uiso 1 1 calc R U . . .
H13B_2 H -0.2839 0.2532 0.5279 0.065 Uiso 1 1 calc R U . . .
C14_2 C -0.2049(9) 0.1490(6) 0.4896(4) 0.065(3) Uani 1 1 d D . . . .
H14A_2 H -0.2791 0.1544 0.4706 0.079 Uiso 1 1 calc R U . . .
H14B_2 H -0.1375 0.1299 0.4658 0.079 Uiso 1 1 calc R U . . .
O5_2 O -0.1852(5) 0.0872(4) 0.5384(3) 0.0491(17) Uani 1 1 d D . . . .
C15_2 C -0.1923(9) 0.0102(6) 0.5271(4) 0.062(3) Uani 1 1 d D . . . .
H15A_2 H -0.1298 -0.0135 0.5019 0.074 Uiso 1 1 calc R U . . .
H15B_2 H -0.2707 0.0228 0.5094 0.074 Uiso 1 1 calc R U . . .
C16_2 C -0.1775(10) -0.0543(7) 0.5747(5) 0.089(4) Uani 1 1 d D . . . .
H16A_2 H -0.1863 -0.1069 0.5650 0.107 Uiso 1 1 calc R U . . .
H16B_2 H -0.2393 -0.0314 0.6004 0.107 Uiso 1 1 calc R U . . .
O6_2 O -0.0590(8) -0.0758(4) 0.5989(3) 0.073(2) Uani 1 1 d D . . . .
C17_2 C -0.0381(13) -0.1454(7) 0.6398(4) 0.102(5) Uani 1 1 d D . . . .
H17A_2 H -0.0224 -0.1989 0.6243 0.122 Uiso 1 1 calc R U . . .
H17B_2 H -0.1101 -0.1367 0.6613 0.122 Uiso 1 1 calc R U . . .
C18_2 C 0.0648(10) -0.1563(7) 0.6751(5) 0.095(5) Uani 1 1 d D . . . .
H18A_2 H 0.1377 -0.1736 0.6542 0.114 Uiso 1 1 calc R U . . .
H18B_2 H 0.0726 -0.2048 0.7046 0.114 Uiso 1 1 calc R U . . .
K_3 K 0.2698(9) 0.4951(6) 0.9362(4) 0.102(3) Uani 0.5 1 d . . P D 1
N1_3 N 0.3540(15) 0.2969(13) 0.9745(7) 0.091(5) Uiso 0.5 1 d D . P E 1
N2_3 N 0.208(2) 0.686(2) 0.9047(9) 0.202(14) Uiso 0.5 1 d D . P E 1
C1_3 C 0.4785(17) 0.2610(16) 0.9914(9) 0.121(7) Uiso 0.5 1 d D . P E 1
H1A_3 H 0.5076 0.1985 0.9889 0.145 Uiso 0.5 1 calc R U P E 1
H1B_3 H 0.4836 0.2653 1.0297 0.145 Uiso 0.5 1 calc R U P E 1
C2_3 C 0.563(2) 0.2986(14) 0.9627(12) 0.125(9) Uiso 0.5 1 d D . P E 1
H2A_3 H 0.6409 0.2745 0.9827 0.150 Uiso 0.5 1 calc R U P E 1
H2B_3 H 0.5757 0.2816 0.9268 0.150 Uiso 0.5 1 calc R U P E 1
O1_3 O 0.5201(16) 0.3908(11) 0.9571(7) 0.110(5) Uiso 0.5 1 d D . P E 1
C3_3 C 0.591(3) 0.4307(14) 0.9255(15) 0.130(9) Uiso 0.5 1 d D . P E 1
H3A_3 H 0.5841 0.4234 0.8879 0.156 Uiso 0.5 1 calc R U P E 1
H3B_3 H 0.6752 0.4011 0.9379 0.156 Uiso 0.5 1 calc R U P E 1
C4_3 C 0.557(2) 0.5201(14) 0.9279(12) 0.135(9) Uiso 0.5 1 d D . P E 1
H4A_3 H 0.5622 0.5275 0.9656 0.163 Uiso 0.5 1 calc R U P E 1
H4B_3 H 0.6138 0.5429 0.9076 0.163 Uiso 0.5 1 calc R U P E 1
O2_3 O 0.4423(17) 0.5682(12) 0.9072(9) 0.092(4) Uiso 0.5 1 d D . P E 1
C5_3 C 0.420(2) 0.6592(15) 0.9028(15) 0.197(14) Uiso 0.5 1 d D . P E 1
H5A_3 H 0.4826 0.6742 0.8823 0.236 Uiso 0.5 1 calc R U P E 1
H5B_3 H 0.4191 0.6749 0.9388 0.236 Uiso 0.5 1 calc R U P E 1
C6_3 C 0.300(2) 0.7074(18) 0.8744(10) 0.140(9) Uiso 0.5 1 d D . P E 1
H6A_3 H 0.2831 0.7705 0.8705 0.168 Uiso 0.5 1 calc R U P E 1
H6B_3 H 0.3018 0.6920 0.8382 0.168 Uiso 0.5 1 calc R U P E 1
C7_3 C 0.333(2) 0.2592(16) 0.9272(8) 0.124(8) Uiso 0.5 1 d D . P E 1
H7A_3 H 0.4013 0.2523 0.9036 0.149 Uiso 0.5 1 calc R U P E 1
H7B_3 H 0.3309 0.2007 0.9403 0.149 Uiso 0.5 1 calc R U P E 1
C8_3 C 0.221(3) 0.3111(18) 0.8948(12) 0.162(11) Uiso 0.5 1 d D . P E 1
H8A_3 H 0.2043 0.2761 0.8701 0.195 Uiso 0.5 1 calc R U P E 1
H8B_3 H 0.1531 0.3279 0.9186 0.195 Uiso 0.5 1 calc R U P E 1
O3_3 O 0.2349(17) 0.3863(13) 0.8650(7) 0.127(5) Uiso 0.5 1 d D . P E 1
C9_3 C 0.132(2) 0.4386(14) 0.8293(10) 0.108(7) Uiso 0.5 1 d D . P E 1
H9A_3 H 0.1295 0.4115 0.7976 0.130 Uiso 0.5 1 calc R U P E 1
H9B_3 H 0.0563 0.4481 0.8481 0.130 Uiso 0.5 1 calc R U P E 1
C10_3 C 0.154(3) 0.5186(13) 0.8144(9) 0.091(7) Uiso 0.5 1 d D . P E 1
H10A_3 H 0.2407 0.5010 0.8079 0.109 Uiso 0.5 1 calc R U P E 1
H10B_3 H 0.1130 0.5449 0.7790 0.109 Uiso 0.5 1 calc R U P E 1
O4_3 O 0.1298(16) 0.5849(11) 0.8425(7) 0.104(5) Uiso 0.5 1 d D . P E 1
C11_3 C 0.141(2) 0.6648(14) 0.8234(9) 0.097(7) Uiso 0.5 1 d D . P E 1
H11A_3 H 0.0889 0.6944 0.7909 0.116 Uiso 0.5 1 calc R U P E 1
H11B_3 H 0.2242 0.6578 0.8150 0.116 Uiso 0.5 1 calc R U P E 1
C12_3 C 0.100(2) 0.7141(18) 0.8694(10) 0.155(11) Uiso 0.5 1 d D . P E 1
H12A_3 H 0.0721 0.7773 0.8567 0.186 Uiso 0.5 1 calc R U P E 1
H12B_3 H 0.0350 0.6993 0.8881 0.186 Uiso 0.5 1 calc R U P E 1
C13_3 C 0.275(2) 0.2853(15) 1.0169(9) 0.127(8) Uiso 0.5 1 d D . P E 1
H13A_3 H 0.3087 0.2251 1.0363 0.152 Uiso 0.5 1 calc R U P E 1
H13B_3 H 0.1969 0.2934 1.0007 0.152 Uiso 0.5 1 calc R U P E 1
C14_3 C 0.257(2) 0.3476(12) 1.0570(8) 0.106(7) Uiso 0.5 1 d D . P E 1
H14A_3 H 0.2065 0.3335 1.0859 0.127 Uiso 0.5 1 calc R U P E 1
H14B_3 H 0.3347 0.3399 1.0733 0.127 Uiso 0.5 1 calc R U P E 1
O5_3 O 0.2001(14) 0.4364(10) 1.0320(6) 0.088(4) Uiso 0.5 1 d D . P E 1
C15_3 C 0.158(2) 0.4891(12) 1.0681(8) 0.100(6) Uiso 0.5 1 d D . P E 1
H15A_3 H 0.2267 0.4847 1.0909 0.120 Uiso 0.5 1 calc R U P E 1
H15B_3 H 0.1053 0.4662 1.0914 0.120 Uiso 0.5 1 calc R U P E 1
C16_3 C 0.0929(19) 0.5804(12) 1.0494(8) 0.085(6) Uiso 0.5 1 d D . P E 1
H16A_3 H 0.0129 0.5886 1.0350 0.102 Uiso 0.5 1 calc R U P E 1
H16B_3 H 0.0826 0.6131 1.0796 0.102 Uiso 0.5 1 calc R U P E 1
O6_3 O 0.1586(18) 0.6116(13) 1.0084(8) 0.145(6) Uiso 0.5 1 d D . P E 1
C17_3 C 0.0900(19) 0.6974(13) 0.9869(8) 0.091(6) Uiso 0.5 1 d D . P E 1
H17A_3 H 0.0604 0.7323 1.0157 0.109 Uiso 0.5 1 calc R U P E 1
H17B_3 H 0.0209 0.6995 0.9653 0.109 Uiso 0.5 1 calc R U P E 1
C18_3 C 0.174(3) 0.7310(18) 0.9517(9) 0.175(11) Uiso 0.5 1 d D . P E 1
H18A_3 H 0.1353 0.7939 0.9392 0.210 Uiso 0.5 1 calc R U P E 1
H18B_3 H 0.2474 0.7219 0.9731 0.210 Uiso 0.5 1 calc R U P E 1
K_4 K 0.2708(9) 0.4412(5) 0.9285(4) 0.102(3) Uani 0.5 1 d . . P F 2
N1_4 N 0.3127(15) 0.2436(13) 0.9735(7) 0.091(5) Uiso 0.5 1 d D . P G 2
N2_4 N 0.2099(17) 0.6268(13) 0.8833(7) 0.102(7) Uiso 0.5 1 d D . P G 2
C1_4 C 0.4379(17) 0.2062(16) 0.9919(9) 0.121(7) Uiso 0.5 1 d D . P G 2
H1A_4 H 0.4622 0.1424 0.9980 0.145 Uiso 0.5 1 calc R U P G 2
H1B_4 H 0.4448 0.2237 1.0269 0.145 Uiso 0.5 1 calc R U P G 2
C2_4 C 0.524(2) 0.2315(14) 0.9547(11) 0.125(9) Uiso 0.5 1 d D . P G 2
H2A_4 H 0.6069 0.1946 0.9664 0.150 Uiso 0.5 1 calc R U P G 2
H2B_4 H 0.5097 0.2233 0.9179 0.150 Uiso 0.5 1 calc R U P G 2
O1_4 O 0.5063(17) 0.3227(12) 0.9552(8) 0.110(5) Uiso 0.5 1 d D . P G 2
C3_4 C 0.588(2) 0.3533(14) 0.9255(11) 0.130(9) Uiso 0.5 1 d D . P G 2
H3A_4 H 0.5828 0.3461 0.8877 0.156 Uiso 0.5 1 calc R U P G 2
H3B_4 H 0.6701 0.3178 0.9397 0.156 Uiso 0.5 1 calc R U P G 2
C4_4 C 0.567(2) 0.4438(14) 0.9277(16) 0.135(9) Uiso 0.5 1 d D . P G 2
H4A_4 H 0.5667 0.4524 0.9654 0.163 Uiso 0.5 1 calc R U P G 2
H4B_4 H 0.6309 0.4607 0.9097 0.163 Uiso 0.5 1 calc R U P G 2
O2_4 O 0.4558(14) 0.4957(11) 0.9021(6) 0.092(4) Uiso 0.5 1 d D . P G 2
C5_4 C 0.425(3) 0.5853(16) 0.902(2) 0.197(14) Uiso 0.5 1 d D . P G 2
H5A_4 H 0.4939 0.6030 0.8912 0.236 Uiso 0.5 1 calc R U P G 2
H5B_4 H 0.4054 0.5979 0.9389 0.236 Uiso 0.5 1 calc R U P G 2
C6_4 C 0.3212(19) 0.6347(18) 0.8649(10) 0.140(9) Uiso 0.5 1 d D . P G 2
H6A_4 H 0.3119 0.6967 0.8592 0.168 Uiso 0.5 1 calc R U P G 2
H6B_4 H 0.3377 0.6144 0.8300 0.168 Uiso 0.5 1 calc R U P G 2
C7_4 C 0.294(2) 0.2013(15) 0.9290(8) 0.124(8) Uiso 0.5 1 d D . P G 2
H7A_4 H 0.3652 0.1909 0.9066 0.149 Uiso 0.5 1 calc R U P G 2
H7B_4 H 0.2912 0.1440 0.9445 0.149 Uiso 0.5 1 calc R U P G 2
C8_4 C 0.188(2) 0.2485(18) 0.8941(11) 0.162(11) Uiso 0.5 1 d D . P G 2
H8A_4 H 0.1788 0.2130 0.8679 0.195 Uiso 0.5 1 calc R U P G 2
H8B_4 H 0.1152 0.2639 0.9154 0.195 Uiso 0.5 1 calc R U P G 2
O3_4 O 0.2062(19) 0.3259(14) 0.8671(8) 0.127(5) Uiso 0.5 1 d D . P G 2
C9_4 C 0.113(2) 0.3721(14) 0.8284(9) 0.108(7) Uiso 0.5 1 d D . P G 2
H9A_4 H 0.0354 0.3842 0.8456 0.130 Uiso 0.5 1 calc R U P G 2
H9B_4 H 0.1154 0.3364 0.8005 0.130 Uiso 0.5 1 calc R U P G 2
C10_4 C 0.125(3) 0.4529(13) 0.8038(8) 0.091(7) Uiso 0.5 1 d D . P G 2
H10A_4 H 0.1974 0.4381 0.7823 0.109 Uiso 0.5 1 calc R U P G 2
H10B_4 H 0.0563 0.4835 0.7784 0.109 Uiso 0.5 1 calc R U P G 2
O4_4 O 0.1331(19) 0.5119(12) 0.8351(7) 0.104(5) Uiso 0.5 1 d D . P G 2
C11_4 C 0.127(2) 0.5936(13) 0.8051(8) 0.097(7) Uiso 0.5 1 d D . P G 2
H11A_4 H 0.0566 0.6164 0.7802 0.116 Uiso 0.5 1 calc R U P G 2
H11B_4 H 0.1991 0.5853 0.7836 0.116 Uiso 0.5 1 calc R U P G 2
C12_4 C 0.120(3) 0.6572(16) 0.8404(11) 0.155(11) Uiso 0.5 1 d D . P G 2
H12A_4 H 0.1259 0.7098 0.8184 0.186 Uiso 0.5 1 calc R U P G 2
H12B_4 H 0.0401 0.6739 0.8563 0.186 Uiso 0.5 1 calc R U P G 2
C13_4 C 0.227(2) 0.2435(15) 1.0142(9) 0.127(8) Uiso 0.5 1 d D . P G 2
H13A_4 H 0.2464 0.1835 1.0333 0.152 Uiso 0.5 1 calc R U P G 2
H13B_4 H 0.1470 0.2620 0.9967 0.152 Uiso 0.5 1 calc R U P G 2
C14_4 C 0.223(2) 0.3026(12) 1.0552(8) 0.106(7) Uiso 0.5 1 d D . P G 2
H14A_4 H 0.1784 0.2888 1.0865 0.127 Uiso 0.5 1 calc R U P G 2
H14B_4 H 0.3049 0.2931 1.0677 0.127 Uiso 0.5 1 calc R U P G 2
O5_4 O 0.1653(14) 0.3912(10) 1.0307(6) 0.088(4) Uiso 0.5 1 d D . P G 2
C15_4 C 0.138(2) 0.4471(12) 1.0652(8) 0.100(6) Uiso 0.5 1 d D . P G 2
H15A_4 H 0.2117 0.4445 1.0829 0.120 Uiso 0.5 1 calc R U P G 2
H15B_4 H 0.0879 0.4297 1.0932 0.120 Uiso 0.5 1 calc R U P G 2
C16_4 C 0.0731(19) 0.5361(12) 1.0395(8) 0.085(6) Uiso 0.5 1 d D . P G 2
H16A_4 H -0.0042 0.5404 1.0239 0.102 Uiso 0.5 1 calc R U P G 2
H16B_4 H 0.0567 0.5753 1.0664 0.102 Uiso 0.5 1 calc R U P G 2
O6_4 O 0.1440(18) 0.5618(13) 0.9978(8) 0.145(6) Uiso 0.5 1 d D . P G 2
C17_4 C 0.0826(19) 0.6410(14) 0.9672(8) 0.091(6) Uiso 0.5 1 d D . P G 2
H17A_4 H 0.0472 0.6843 0.9910 0.109 Uiso 0.5 1 calc R U P G 2
H17B_4 H 0.0169 0.6365 0.9463 0.109 Uiso 0.5 1 calc R U P G 2
C18_4 C 0.164(3) 0.6699(19) 0.9300(9) 0.175(11) Uiso 0.5 1 d D . P G 2
H18A_4 H 0.1226 0.7321 0.9161 0.210 Uiso 0.5 1 calc R U P G 2
H18B_4 H 0.2345 0.6654 0.9517 0.210 Uiso 0.5 1 calc R U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
V_6 Ge2_6 2.621(3) . ?
V_6 Ge5_6 2.624(3) . ?
V_6 Ge8_6 2.653(3) . ?
V_6 Ge4_6 2.674(3) . ?
V_6 Ge9_6 2.678(3) . ?
V_6 Ge10_6 2.714(3) . ?
V_6 Ge3_6 2.730(3) . ?
V_6 Ge7_6 2.747(3) . ?
V_6 Ge6_6 2.771(3) . ?
V_6 Ge12_6 2.786(3) . ?
V_6 Ge11_6 2.804(3) . ?
V_6 Ge1_6 2.841(3) . ?
Ge1_6 Ge5_6 2.464(2) . ?
Ge1_6 Ge6_6 2.514(3) . ?
Ge1_6 Ge2_6 2.531(3) . ?
Ge2_6 Ge3_6 2.470(3) . ?
Ge2_6 Ge7_6 2.529(3) . ?
Ge3_6 Ge11_6 2.522(3) . ?
Ge3_6 Ge4_6 2.595(3) . ?
Ge4_6 Ge5_6 2.474(3) . ?
Ge4_6 Ge12_6 2.515(3) . ?
Ge5_6 Ge10_6 2.5802(19) . ?
Ge6_6 Ge10_6 2.436(3) . ?
Ge6_6 Ge7_6 2.478(3) . ?
Ge7_6 Ge8_6 2.489(3) . ?
Ge8_6 Ge11_6 2.493(3) . ?
Ge8_6 Ge9_6 2.655(3) . ?
Ge9_6 Ge10_6 2.4871(19) . ?
Ge9_6 Ge12_6 2.515(3) . ?
Ge11_6 Ge12_6 2.493(3) . ?
V_7 Ge4_7 2.644(14) . ?
V_7 Ge2_7 2.645(14) . ?
V_7 Ge8_7 2.665(15) . ?
V_7 Ge5_7 2.673(13) . ?
V_7 Ge10_7 2.676(14) . ?
V_7 Ge9_7 2.690(15) . ?
V_7 Ge3_7 2.716(13) . ?
V_7 Ge7_7 2.736(15) . ?
V_7 Ge12_7 2.781(13) . ?
V_7 Ge6_7 2.781(15) . ?
V_7 Ge11_7 2.801(13) . ?
V_7 Ge1_7 2.809(14) . ?
Ge1_7 Ge5_7 2.480(17) . ?
Ge1_7 Ge6_7 2.505(18) . ?
Ge1_7 Ge2_7 2.623(17) . ?
Ge2_7 Ge3_7 2.326(14) . ?
Ge2_7 Ge7_7 2.566(17) . ?
Ge3_7 Ge11_7 2.439(13) . ?
Ge3_7 Ge4_7 2.542(13) . ?
Ge4_7 Ge12_7 2.492(15) . ?
Ge4_7 Ge5_7 2.620(13) . ?
Ge5_7 Ge10_7 2.765(14) . ?
Ge5_7 Ge6_7 3.48(2) . ?
Ge6_7 Ge10_7 2.364(17) . ?
Ge6_7 Ge7_7 2.446(18) . ?
Ge7_7 Ge8_7 2.468(17) . ?
Ge8_7 Ge11_7 2.460(16) . ?
Ge8_7 Ge9_7 2.611(17) . ?
Ge9_7 Ge10_7 2.465(16) . ?
Ge9_7 Ge12_7 2.511(16) . ?
Ge9_7 Ge11_7 3.454(18) . ?
Ge11_7 Ge12_7 2.555(15) . ?
V_8 Ge5_8 2.622(14) . ?
V_8 Ge8_8 2.642(15) . ?
V_8 Ge2_8 2.648(15) . ?
V_8 Ge10_8 2.671(14) . ?
V_8 Ge3_8 2.682(14) . ?
V_8 Ge9_8 2.701(15) . ?
V_8 Ge4_8 2.702(14) . ?
V_8 Ge7_8 2.758(15) . ?
V_8 Ge12_8 2.782(14) . ?
V_8 Ge6_8 2.785(15) . ?
V_8 Ge11_8 2.802(14) . ?
V_8 Ge1_8 2.818(15) . ?
Ge1_8 Ge5_8 2.466(17) . ?
Ge1_8 Ge6_8 2.504(18) . ?
Ge1_8 Ge2_8 2.569(18) . ?
Ge2_8 Ge3_8 2.363(16) . ?
Ge2_8 Ge7_8 2.538(17) . ?
Ge3_8 Ge11_8 2.427(14) . ?
Ge3_8 Ge4_8 2.625(13) . ?
Ge4_8 Ge12_8 2.458(14) . ?
Ge4_8 Ge5_8 2.625(14) . ?
Ge5_8 Ge10_8 2.855(14) . ?
Ge6_8 Ge10_8 2.346(17) . ?
Ge6_8 Ge7_8 2.451(18) . ?
Ge7_8 Ge8_8 2.464(16) . ?
Ge8_8 Ge11_8 2.444(15) . ?
Ge8_8 Ge9_8 2.573(16) . ?
Ge9_8 Ge10_8 2.462(16) . ?
Ge9_8 Ge12_8 2.556(15) . ?
Ge9_8 Ge11_8 3.308(18) . ?
Ge11_8 Ge12_8 2.562(15) . ?
N1_1 C7_1 1.475(9) . ?
N1_1 C1_1 1.477(10) . ?
N1_1 C13_1 1.479(9) . ?
N2_1 C6_1 1.458(10) . ?
N2_1 C12_1 1.471(10) . ?
N2_1 C18_1 1.493(10) . ?
C1_1 C2_1 1.497(10) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 O1_1 1.454(9) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
O1_1 C3_1 1.425(10) . ?
C3_1 C4_1 1.485(11) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 O2_1 1.413(10) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
O2_1 C5_1 1.432(10) . ?
C5_1 C6_1 1.452(11) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C7_1 C8_1 1.435(10) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C8_1 O3_1 1.444(9) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
O3_1 C9_1 1.417(9) . ?
C9_1 C10_1 1.487(11) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C10_1 O4_1 1.433(9) . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
O4_1 C11_1 1.399(9) . ?
C11_1 C12_1 1.500(10) . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C13_1 C14_1 1.509(10) . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C14_1 O5_1 1.427(9) . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
O5_1 C15_1 1.393(9) . ?
C15_1 C16_1 1.489(10) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
C16_1 O6_1 1.439(9) . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
O6_1 C17_1 1.419(8) . ?
C17_1 C18_1 1.531(10) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C18_1 H18A_1 0.9900 . ?
C18_1 H18B_1 0.9900 . ?
N1_2 C1_2 1.463(9) . ?
N1_2 C13_2 1.470(9) . ?
N1_2 C7_2 1.485(9) . ?
N2_2 C12_2 1.457(12) . ?
N2_2 C6_2 1.471(11) . ?
N2_2 C18_2 1.491(12) . ?
C1_2 C2_2 1.506(11) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 O1_2 1.428(10) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
O1_2 C3_2 1.435(9) . ?
C3_2 C4_2 1.428(11) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 O2_2 1.406(10) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O2_2 C5_2 1.447(12) . ?
C5_2 C6_2 1.479(13) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C7_2 C8_2 1.489(10) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C8_2 O3_2 1.447(9) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8B_2 0.9900 . ?
O3_2 C9_2 1.433(9) . ?
C9_2 C10_2 1.469(11) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C10_2 O4_2 1.406(10) . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
O4_2 C11_2 1.414(10) . ?
C11_2 C12_2 1.429(13) . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C13_2 C14_2 1.510(11) . ?
C13_2 H13A_2 0.9900 . ?
C13_2 H13B_2 0.9900 . ?
C14_2 O5_2 1.441(10) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
O5_2 C15_2 1.395(9) . ?
C15_2 C16_2 1.450(11) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C16_2 O6_2 1.460(11) . ?
C16_2 H16A_2 0.9900 . ?
C16_2 H16B_2 0.9900 . ?
O6_2 C17_2 1.382(10) . ?
C17_2 C18_2 1.480(12) . ?
C17_2 H17A_2 0.9900 . ?
C17_2 H17B_2 0.9900 . ?
C18_2 H18A_2 0.9900 . ?
C18_2 H18B_2 0.9900 . ?
N1_3 C1_3 1.443(15) . ?
N1_3 C13_3 1.450(15) . ?
N1_3 C7_3 1.506(16) . ?
N2_3 C6_3 1.454(17) . ?
N2_3 C12_3 1.474(17) . ?
N2_3 C18_3 1.486(18) . ?
C1_3 C2_3 1.493(17) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 O1_3 1.427(16) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
O1_3 C3_3 1.415(17) . ?
C3_3 C4_3 1.416(18) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 O2_3 1.387(16) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
O2_3 C5_3 1.434(18) . ?
C5_3 C6_3 1.500(17) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C7_3 C8_3 1.490(16) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
C8_3 O3_3 1.421(17) . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8B_3 0.9900 . ?
O3_3 C9_3 1.462(15) . ?
C9_3 C10_3 1.447(17) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
C10_3 O4_3 1.356(15) . ?
C10_3 H10A_3 0.9900 . ?
C10_3 H10B_3 0.9900 . ?
O4_3 C11_3 1.396(16) . ?
C11_3 C12_3 1.509(18) . ?
C11_3 H11A_3 0.9900 . ?
C11_3 H11B_3 0.9900 . ?
C12_3 H12A_3 0.9900 . ?
C12_3 H12B_3 0.9900 . ?
C13_3 C14_3 1.528(16) . ?
C13_3 H13A_3 0.9900 . ?
C13_3 H13B_3 0.9900 . ?
C14_3 O5_3 1.439(15) . ?
C14_3 H14A_3 0.9900 . ?
C14_3 H14B_3 0.9900 . ?
O5_3 C15_3 1.338(14) . ?
C15_3 C16_3 1.452(15) . ?
C15_3 H15A_3 0.9900 . ?
C15_3 H15B_3 0.9900 . ?
C16_3 O6_3 1.434(15) . ?
C16_3 H16A_3 0.9900 . ?
C16_3 H16B_3 0.9900 . ?
O6_3 C17_3 1.402(15) . ?
C17_3 C18_3 1.530(17) . ?
C17_3 H17A_3 0.9900 . ?
C17_3 H17B_3 0.9900 . ?
C18_3 H18A_3 0.9900 . ?
C18_3 H18B_3 0.9900 . ?
N1_4 C13_4 1.439(15) . ?
N1_4 C1_4 1.462(15) . ?
N1_4 C7_4 1.481(16) . ?
N2_4 C12_4 1.447(17) . ?
N2_4 C6_4 1.447(16) . ?
N2_4 C18_4 1.479(17) . ?
C1_4 C2_4 1.508(16) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 O1_4 1.468(16) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
O1_4 C3_4 1.412(16) . ?
C3_4 C4_4 1.454(18) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 O2_4 1.408(17) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
O2_4 C5_4 1.414(19) . ?
C5_4 C6_4 1.486(18) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?
C7_4 C8_4 1.469(16) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
C8_4 O3_4 1.453(17) . ?
C8_4 H8A_4 0.9900 . ?
C8_4 H8B_4 0.9900 . ?
O3_4 C9_4 1.412(15) . ?
C9_4 C10_4 1.449(17) . ?
C9_4 H9A_4 0.9900 . ?
C9_4 H9B_4 0.9900 . ?
C10_4 O4_4 1.391(16) . ?
C10_4 H10A_4 0.9900 . ?
C10_4 H10B_4 0.9900 . ?
O4_4 C11_4 1.433(16) . ?
C11_4 C12_4 1.475(18) . ?
C11_4 H11A_4 0.9900 . ?
C11_4 H11B_4 0.9900 . ?
C12_4 H12A_4 0.9900 . ?
C12_4 H12B_4 0.9900 . ?
C13_4 C14_4 1.534(16) . ?
C13_4 H13A_4 0.9900 . ?
C13_4 H13B_4 0.9900 . ?
C14_4 O5_4 1.435(15) . ?
C14_4 H14A_4 0.9900 . ?
C14_4 H14B_4 0.9900 . ?
O5_4 C15_4 1.334(15) . ?
C15_4 C16_4 1.461(16) . ?
C15_4 H15A_4 0.9900 . ?
C15_4 H15B_4 0.9900 . ?
C16_4 O6_4 1.448(15) . ?
C16_4 H16A_4 0.9900 . ?
C16_4 H16B_4 0.9900 . ?
O6_4 C17_4 1.379(15) . ?
C17_4 C18_4 1.495(17) . ?
C17_4 H17A_4 0.9900 . ?
C17_4 H17B_4 0.9900 . ?
C18_4 H18A_4 0.9900 . ?
C18_4 H18B_4 0.9900 . ?

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
Ge2_6 V_6 Ge5_6 99.84(11) . . ?
Ge2_6 V_6 Ge8_6 97.94(10) . . ?
Ge5_6 V_6 Ge8_6 158.54(13) . . ?
Ge2_6 V_6 Ge4_6 98.87(12) . . ?
Ge5_6 V_6 Ge4_6 55.66(8) . . ?
Ge8_6 V_6 Ge4_6 132.69(11) . . ?
Ge2_6 V_6 Ge9_6 156.30(12) . . ?
Ge5_6 V_6 Ge9_6 100.65(10) . . ?
Ge8_6 V_6 Ge9_6 59.73(8) . . ?
Ge4_6 V_6 Ge9_6 102.46(10) . . ?
Ge2_6 V_6 Ge10_6 130.51(10) . . ?
Ge5_6 V_6 Ge10_6 57.78(7) . . ?
Ge8_6 V_6 Ge10_6 101.25(11) . . ?
Ge4_6 V_6 Ge10_6 100.56(10) . . ?
Ge9_6 V_6 Ge10_6 54.94(7) . . ?
Ge2_6 V_6 Ge3_6 54.93(9) . . ?
Ge5_6 V_6 Ge3_6 100.14(10) . . ?
Ge8_6 V_6 Ge3_6 99.88(10) . . ?
Ge4_6 V_6 Ge3_6 57.37(8) . . ?
Ge9_6 V_6 Ge3_6 131.67(10) . . ?
Ge10_6 V_6 Ge3_6 156.75(11) . . ?
Ge2_6 V_6 Ge7_6 56.15(8) . . ?
Ge5_6 V_6 Ge7_6 128.74(11) . . ?
Ge8_6 V_6 Ge7_6 54.86(8) . . ?
Ge4_6 V_6 Ge7_6 154.23(14) . . ?
Ge9_6 V_6 Ge7_6 101.23(11) . . ?
Ge10_6 V_6 Ge7_6 101.27(11) . . ?
Ge3_6 V_6 Ge7_6 98.77(11) . . ?
Ge2_6 V_6 Ge6_6 82.88(10) . . ?
Ge5_6 V_6 Ge6_6 81.68(9) . . ?
Ge8_6 V_6 Ge6_6 88.71(9) . . ?
Ge4_6 V_6 Ge6_6 137.11(11) . . ?
Ge9_6 V_6 Ge6_6 88.42(10) . . ?
Ge10_6 V_6 Ge6_6 52.72(9) . . ?
Ge3_6 V_6 Ge6_6 137.62(12) . . ?
Ge7_6 V_6 Ge6_6 53.36(8) . . ?
Ge2_6 V_6 Ge12_6 135.82(12) . . ?
Ge5_6 V_6 Ge12_6 92.43(10) . . ?
Ge8_6 V_6 Ge12_6 83.05(9) . . ?
Ge4_6 V_6 Ge12_6 54.80(7) . . ?
Ge9_6 V_6 Ge12_6 54.78(8) . . ?
Ge10_6 V_6 Ge12_6 91.76(10) . . ?
Ge3_6 V_6 Ge12_6 81.24(9) . . ?
Ge7_6 V_6 Ge12_6 137.48(12) . . ?
Ge6_6 V_6 Ge12_6 141.14(14) . . ?
Ge2_6 V_6 Ge11_6 91.97(10) . . ?
Ge5_6 V_6 Ge11_6 136.44(11) . . ?
Ge8_6 V_6 Ge11_6 54.27(7) . . ?
Ge4_6 V_6 Ge11_6 81.22(9) . . ?
Ge9_6 V_6 Ge11_6 81.28(9) . . ?
Ge10_6 V_6 Ge11_6 135.74(12) . . ?
Ge3_6 V_6 Ge11_6 54.21(7) . . ?
Ge7_6 V_6 Ge11_6 92.50(10) . . ?
Ge6_6 V_6 Ge11_6 141.67(12) . . ?
Ge12_6 V_6 Ge11_6 52.97(7) . . ?
Ge2_6 V_6 Ge1_6 55.03(8) . . ?
Ge5_6 V_6 Ge1_6 53.41(7) . . ?
Ge8_6 V_6 Ge1_6 132.43(10) . . ?
Ge4_6 V_6 Ge1_6 92.79(10) . . ?
Ge9_6 V_6 Ge1_6 133.11(11) . . ?
Ge10_6 V_6 Ge1_6 78.91(8) . . ?
Ge3_6 V_6 Ge1_6 93.87(10) . . ?
Ge7_6 V_6 Ge1_6 78.19(9) . . ?
Ge6_6 V_6 Ge1_6 53.20(7) . . ?
Ge12_6 V_6 Ge1_6 144.31(11) . . ?
Ge11_6 V_6 Ge1_6 145.34(13) . . ?
Ge5_6 Ge1_6 Ge6_6 90.34(9) . . ?
Ge5_6 Ge1_6 Ge2_6 106.92(9) . . ?
Ge6_6 Ge1_6 Ge2_6 90.10(10) . . ?
Ge5_6 Ge1_6 V_6 58.78(7) . . ?
Ge6_6 Ge1_6 V_6 61.97(8) . . ?
Ge2_6 Ge1_6 V_6 58.05(8) . . ?
Ge3_6 Ge2_6 Ge7_6 112.57(10) . . ?
Ge3_6 Ge2_6 Ge1_6 108.99(12) . . ?
Ge7_6 Ge2_6 Ge1_6 88.32(11) . . ?
Ge3_6 Ge2_6 V_6 64.79(8) . . ?
Ge7_6 Ge2_6 V_6 64.45(9) . . ?
Ge1_6 Ge2_6 V_6 66.91(9) . . ?
Ge2_6 Ge3_6 Ge11_6 102.86(9) . . ?
Ge2_6 Ge3_6 Ge4_6 105.14(11) . . ?
Ge11_6 Ge3_6 Ge4_6 88.39(10) . . ?
Ge2_6 Ge3_6 V_6 60.28(8) . . ?
Ge11_6 Ge3_6 V_6 64.39(8) . . ?
Ge4_6 Ge3_6 V_6 60.23(8) . . ?
Ge5_6 Ge4_6 Ge12_6 103.10(9) . . ?
Ge5_6 Ge4_6 Ge3_6 108.20(10) . . ?
Ge12_6 Ge4_6 Ge3_6 89.30(10) . . ?
Ge5_6 Ge4_6 V_6 61.14(7) . . ?
Ge12_6 Ge4_6 V_6 64.85(8) . . ?
Ge3_6 Ge4_6 V_6 62.40(8) . . ?
Ge1_6 Ge5_6 Ge4_6 108.04(9) . . ?
Ge1_6 Ge5_6 Ge10_6 88.84(7) . . ?
Ge4_6 Ge5_6 Ge10_6 110.16(8) . . ?
Ge1_6 Ge5_6 V_6 67.81(8) . . ?
Ge4_6 Ge5_6 V_6 63.20(8) . . ?
Ge10_6 Ge5_6 V_6 62.86(8) . . ?
Ge10_6 Ge6_6 Ge7_6 118.46(10) . . ?
Ge10_6 Ge6_6 Ge1_6 91.02(10) . . ?
Ge7_6 Ge6_6 Ge1_6 89.84(11) . . ?
Ge10_6 Ge6_6 V_6 62.44(8) . . ?
Ge7_6 Ge6_6 V_6 62.82(8) . . ?
Ge1_6 Ge6_6 V_6 64.83(8) . . ?
Ge6_6 Ge7_6 Ge8_6 99.57(10) . . ?
Ge6_6 Ge7_6 Ge2_6 90.97(11) . . ?
Ge8_6 Ge7_6 Ge2_6 104.90(10) . . ?
Ge6_6 Ge7_6 V_6 63.81(9) . . ?
Ge8_6 Ge7_6 V_6 60.65(8) . . ?
Ge2_6 Ge7_6 V_6 59.40(9) . . ?
Ge7_6 Ge8_6 Ge11_6 107.23(10) . . ?
Ge7_6 Ge8_6 V_6 64.50(8) . . ?
Ge11_6 Ge8_6 V_6 65.96(8) . . ?
Ge7_6 Ge8_6 Ge9_6 109.18(9) . . ?
Ge11_6 Ge8_6 Ge9_6 87.83(9) . . ?
V_6 Ge8_6 Ge9_6 60.60(8) . . ?
Ge10_6 Ge9_6 Ge12_6 104.24(9) . . ?
Ge10_6 Ge9_6 Ge8_6 107.54(8) . . ?
Ge12_6 Ge9_6 Ge8_6 88.44(9) . . ?
Ge10_6 Ge9_6 V_6 63.27(7) . . ?
Ge12_6 Ge9_6 V_6 64.79(8) . . ?
Ge8_6 Ge9_6 V_6 59.67(7) . . ?
Ge6_6 Ge10_6 Ge9_6 101.05(9) . . ?
Ge6_6 Ge10_6 Ge5_6 89.41(8) . . ?
Ge9_6 Ge10_6 Ge5_6 107.27(7) . . ?
Ge6_6 Ge10_6 V_6 64.85(8) . . ?
Ge9_6 Ge10_6 V_6 61.80(7) . . ?
Ge5_6 Ge10_6 V_6 59.36(7) . . ?
Ge8_6 Ge11_6 Ge12_6 92.67(11) . . ?
Ge8_6 Ge11_6 Ge3_6 110.48(10) . . ?
Ge12_6 Ge11_6 Ge3_6 91.45(10) . . ?
Ge8_6 Ge11_6 V_6 59.76(8) . . ?
Ge12_6 Ge11_6 V_6 63.13(8) . . ?
Ge3_6 Ge11_6 V_6 61.40(8) . . ?
Ge11_6 Ge12_6 Ge4_6 90.86(10) . . ?
Ge11_6 Ge12_6 Ge9_6 90.99(11) . . ?
Ge4_6 Ge12_6 Ge9_6 112.12(9) . . ?
Ge11_6 Ge12_6 V_6 63.90(8) . . ?
Ge4_6 Ge12_6 V_6 60.35(8) . . ?
Ge9_6 Ge12_6 V_6 60.43(8) . . ?
Ge4_7 V_7 Ge2_7 95.2(5) . . ?
Ge4_7 V_7 Ge8_7 132.2(6) . . ?
Ge2_7 V_7 Ge8_7 94.3(6) . . ?
Ge4_7 V_7 Ge5_7 59.0(4) . . ?
Ge2_7 V_7 Ge5_7 103.9(6) . . ?
Ge8_7 V_7 Ge5_7 158.0(7) . . ?
Ge4_7 V_7 Ge10_7 109.5(6) . . ?
Ge2_7 V_7 Ge10_7 134.4(6) . . ?
Ge8_7 V_7 Ge10_7 96.2(6) . . ?
Ge5_7 V_7 Ge10_7 62.3(4) . . ?
Ge4_7 V_7 Ge9_7 105.3(6) . . ?
Ge2_7 V_7 Ge9_7 152.5(7) . . ?
Ge8_7 V_7 Ge9_7 58.4(5) . . ?
Ge5_7 V_7 Ge9_7 102.3(6) . . ?
Ge10_7 V_7 Ge9_7 54.7(4) . . ?
Ge4_7 V_7 Ge3_7 56.6(4) . . ?
Ge2_7 V_7 Ge3_7 51.4(4) . . ?
Ge8_7 V_7 Ge3_7 96.1(6) . . ?
Ge5_7 V_7 Ge3_7 104.9(5) . . ?
Ge10_7 V_7 Ge3_7 165.8(6) . . ?
Ge9_7 V_7 Ge3_7 127.9(6) . . ?
Ge4_7 V_7 Ge7_7 151.7(7) . . ?
Ge2_7 V_7 Ge7_7 56.9(5) . . ?
Ge8_7 V_7 Ge7_7 54.4(4) . . ?
Ge5_7 V_7 Ge7_7 127.4(6) . . ?
Ge10_7 V_7 Ge7_7 95.3(6) . . ?
Ge9_7 V_7 Ge7_7 99.9(6) . . ?
Ge3_7 V_7 Ge7_7 97.6(6) . . ?
Ge4_7 V_7 Ge12_7 54.6(4) . . ?
Ge2_7 V_7 Ge12_7 132.5(6) . . ?
Ge8_7 V_7 Ge12_7 85.6(6) . . ?
Ge5_7 V_7 Ge12_7 91.0(5) . . ?
Ge10_7 V_7 Ge12_7 92.6(5) . . ?
Ge9_7 V_7 Ge12_7 54.6(4) . . ?
Ge3_7 V_7 Ge12_7 81.3(5) . . ?
Ge7_7 V_7 Ge12_7 139.7(7) . . ?
Ge4_7 V_7 Ge6_7 137.0(7) . . ?
Ge2_7 V_7 Ge6_7 84.4(6) . . ?
Ge8_7 V_7 Ge6_7 90.5(6) . . ?
Ge5_7 V_7 Ge6_7 79.2(6) . . ?
Ge10_7 V_7 Ge6_7 51.3(4) . . ?
Ge9_7 V_7 Ge6_7 92.5(6) . . ?
Ge3_7 V_7 Ge6_7 135.6(6) . . ?
Ge7_7 V_7 Ge6_7 52.6(4) . . ?
Ge12_7 V_7 Ge6_7 143.1(7) . . ?
Ge4_7 V_7 Ge11_7 80.2(4) . . ?
Ge2_7 V_7 Ge11_7 88.0(5) . . ?
Ge8_7 V_7 Ge11_7 53.4(4) . . ?
Ge5_7 V_7 Ge11_7 138.1(6) . . ?
Ge10_7 V_7 Ge11_7 132.6(6) . . ?
Ge9_7 V_7 Ge11_7 77.9(5) . . ?
Ge3_7 V_7 Ge11_7 52.4(4) . . ?
Ge7_7 V_7 Ge11_7 92.9(6) . . ?
Ge12_7 V_7 Ge11_7 54.5(4) . . ?
Ge6_7 V_7 Ge11_7 142.5(7) . . ?
Ge4_7 V_7 Ge1_7 90.7(6) . . ?
Ge2_7 V_7 Ge1_7 57.4(4) . . ?
Ge8_7 V_7 Ge1_7 132.7(7) . . ?
Ge5_7 V_7 Ge1_7 53.7(4) . . ?
Ge10_7 V_7 Ge1_7 83.9(6) . . ?
Ge9_7 V_7 Ge1_7 138.4(7) . . ?
Ge3_7 V_7 Ge1_7 93.0(6) . . ?
Ge7_7 V_7 Ge1_7 78.5(6) . . ?
Ge12_7 V_7 Ge1_7 141.7(7) . . ?
Ge6_7 V_7 Ge1_7 53.2(5) . . ?
Ge11_7 V_7 Ge1_7 143.4(6) . . ?
Ge5_7 Ge1_7 Ge6_7 88.5(7) . . ?
Ge5_7 Ge1_7 Ge2_7 110.3(6) . . ?
Ge6_7 Ge1_7 Ge2_7 90.6(7) . . ?
Ge5_7 Ge1_7 V_7 60.3(4) . . ?
Ge6_7 Ge1_7 V_7 62.8(5) . . ?
Ge2_7 Ge1_7 V_7 58.2(4) . . ?
Ge3_7 Ge2_7 Ge7_7 113.8(7) . . ?
Ge3_7 Ge2_7 Ge1_7 108.0(6) . . ?
Ge7_7 Ge2_7 Ge1_7 85.1(7) . . ?
Ge3_7 Ge2_7 V_7 65.9(4) . . ?
Ge7_7 Ge2_7 V_7 63.3(5) . . ?
Ge1_7 Ge2_7 V_7 64.4(4) . . ?
Ge2_7 Ge3_7 Ge11_7 105.1(6) . . ?
Ge2_7 Ge3_7 Ge4_7 106.7(5) . . ?
Ge11_7 Ge3_7 Ge4_7 89.6(5) . . ?
Ge2_7 Ge3_7 V_7 62.7(4) . . ?
Ge11_7 Ge3_7 V_7 65.6(4) . . ?
Ge4_7 Ge3_7 V_7 60.3(4) . . ?
Ge12_7 Ge4_7 Ge3_7 90.7(5) . . ?
Ge12_7 Ge4_7 Ge5_7 99.1(5) . . ?
Ge3_7 Ge4_7 Ge5_7 111.7(5) . . ?
Ge12_7 Ge4_7 V_7 65.5(4) . . ?
Ge3_7 Ge4_7 V_7 63.1(4) . . ?
Ge5_7 Ge4_7 V_7 61.0(4) . . ?
Ge1_7 Ge5_7 Ge4_7 99.0(6) . . ?
Ge1_7 Ge5_7 V_7 66.0(4) . . ?
Ge4_7 Ge5_7 V_7 59.9(4) . . ?
Ge1_7 Ge5_7 Ge10_7 88.6(6) . . ?
Ge4_7 Ge5_7 Ge10_7 107.5(4) . . ?
V_7 Ge5_7 Ge10_7 58.9(4) . . ?
Ge1_7 Ge5_7 Ge6_7 46.0(5) . . ?
Ge4_7 Ge5_7 Ge6_7 110.9(4) . . ?
V_7 Ge5_7 Ge6_7 51.8(4) . . ?
Ge10_7 Ge5_7 Ge6_7 42.6(4) . . ?
Ge10_7 Ge6_7 Ge7_7 112.6(8) . . ?
Ge10_7 Ge6_7 Ge1_7 97.7(7) . . ?
Ge7_7 Ge6_7 Ge1_7 90.3(8) . . ?
Ge10_7 Ge6_7 V_7 62.0(4) . . ?
Ge7_7 Ge6_7 V_7 62.7(5) . . ?
Ge1_7 Ge6_7 V_7 64.0(5) . . ?
Ge6_7 Ge7_7 Ge8_7 103.9(8) . . ?
Ge6_7 Ge7_7 Ge2_7 93.4(8) . . ?
Ge8_7 Ge7_7 Ge2_7 101.3(7) . . ?
Ge6_7 Ge7_7 V_7 64.6(5) . . ?
Ge8_7 Ge7_7 V_7 61.3(4) . . ?
Ge2_7 Ge7_7 V_7 59.8(4) . . ?
Ge11_7 Ge8_7 Ge7_7 109.1(7) . . ?
Ge11_7 Ge8_7 Ge9_7 85.8(6) . . ?
Ge7_7 Ge8_7 Ge9_7 109.7(7) . . ?
Ge11_7 Ge8_7 V_7 66.1(4) . . ?
Ge7_7 Ge8_7 V_7 64.3(5) . . ?
Ge9_7 Ge8_7 V_7 61.3(4) . . ?
Ge10_7 Ge9_7 Ge12_7 104.9(7) . . ?
Ge10_7 Ge9_7 Ge8_7 103.0(6) . . ?
Ge12_7 Ge9_7 Ge8_7 92.5(6) . . ?
Ge10_7 Ge9_7 V_7 62.4(4) . . ?
Ge12_7 Ge9_7 V_7 64.6(4) . . ?
Ge8_7 Ge9_7 V_7 60.3(4) . . ?
Ge10_7 Ge9_7 Ge11_7 114.8(5) . . ?
Ge12_7 Ge9_7 Ge11_7 47.6(4) . . ?
Ge8_7 Ge9_7 Ge11_7 45.3(4) . . ?
V_7 Ge9_7 Ge11_7 52.5(4) . . ?
Ge6_7 Ge10_7 Ge9_7 109.8(7) . . ?
Ge6_7 Ge10_7 V_7 66.7(5) . . ?
Ge9_7 Ge10_7 V_7 62.9(4) . . ?
Ge6_7 Ge10_7 Ge5_7 85.0(7) . . ?
Ge9_7 Ge10_7 Ge5_7 105.8(6) . . ?
V_7 Ge10_7 Ge5_7 58.8(4) . . ?
Ge3_7 Ge11_7 Ge8_7 109.5(6) . . ?
Ge3_7 Ge11_7 Ge12_7 91.6(5) . . ?
Ge8_7 Ge11_7 Ge12_7 95.1(6) . . ?
Ge3_7 Ge11_7 V_7 62.0(4) . . ?
Ge8_7 Ge11_7 V_7 60.4(4) . . ?
Ge12_7 Ge11_7 V_7 62.4(4) . . ?
Ge3_7 Ge11_7 Ge9_7 109.8(5) . . ?
Ge8_7 Ge11_7 Ge9_7 48.9(4) . . ?
Ge12_7 Ge11_7 Ge9_7 46.5(4) . . ?
V_7 Ge11_7 Ge9_7 49.6(4) . . ?
Ge4_7 Ge12_7 Ge9_7 115.9(6) . . ?
Ge4_7 Ge12_7 Ge11_7 88.1(5) . . ?
Ge9_7 Ge12_7 Ge11_7 86.0(6) . . ?
Ge4_7 Ge12_7 V_7 59.9(4) . . ?
Ge9_7 Ge12_7 V_7 60.8(4) . . ?
Ge11_7 Ge12_7 V_7 63.2(4) . . ?
Ge5_8 V_8 Ge8_8 158.8(7) . . ?
Ge5_8 V_8 Ge2_8 102.3(6) . . ?
Ge8_8 V_8 Ge2_8 95.1(6) . . ?
Ge5_8 V_8 Ge10_8 65.3(4) . . ?
Ge8_8 V_8 Ge10_8 94.0(6) . . ?
Ge2_8 V_8 Ge10_8 132.2(6) . . ?
Ge5_8 V_8 Ge3_8 107.9(6) . . ?
Ge8_8 V_8 Ge3_8 92.3(5) . . ?
Ge2_8 V_8 Ge3_8 52.6(4) . . ?
Ge10_8 V_8 Ge3_8 171.5(7) . . ?
Ge5_8 V_8 Ge9_8 103.7(6) . . ?
Ge8_8 V_8 Ge9_8 57.6(5) . . ?
Ge2_8 V_8 Ge9_8 152.4(7) . . ?
Ge10_8 V_8 Ge9_8 54.6(4) . . ?
Ge3_8 V_8 Ge9_8 125.4(6) . . ?
Ge5_8 V_8 Ge4_8 59.0(4) . . ?
Ge8_8 V_8 Ge4_8 132.0(6) . . ?
Ge2_8 V_8 Ge4_8 94.4(6) . . ?
Ge10_8 V_8 Ge4_8 113.1(5) . . ?
Ge3_8 V_8 Ge4_8 58.4(4) . . ?
Ge9_8 V_8 Ge4_8 106.7(5) . . ?
Ge5_8 V_8 Ge7_8 128.3(6) . . ?
Ge8_8 V_8 Ge7_8 54.2(4) . . ?
Ge2_8 V_8 Ge7_8 56.0(5) . . ?
Ge10_8 V_8 Ge7_8 94.2(6) . . ?
Ge3_8 V_8 Ge7_8 94.1(6) . . ?
Ge9_8 V_8 Ge7_8 99.9(6) . . ?
Ge4_8 V_8 Ge7_8 149.5(6) . . ?
Ge5_8 V_8 Ge12_8 87.1(5) . . ?
Ge8_8 V_8 Ge12_8 88.9(5) . . ?
Ge2_8 V_8 Ge12_8 135.2(6) . . ?
Ge10_8 V_8 Ge12_8 91.7(5) . . ?
Ge3_8 V_8 Ge12_8 82.7(5) . . ?
Ge9_8 V_8 Ge12_8 55.5(4) . . ?
Ge4_8 V_8 Ge12_8 53.2(4) . . ?
Ge7_8 V_8 Ge12_8 143.0(6) . . ?
Ge5_8 V_8 Ge6_8 80.8(6) . . ?
Ge8_8 V_8 Ge6_8 89.8(6) . . ?
Ge2_8 V_8 Ge6_8 82.4(6) . . ?
Ge10_8 V_8 Ge6_8 50.9(4) . . ?
Ge3_8 V_8 Ge6_8 134.9(6) . . ?
Ge9_8 V_8 Ge6_8 92.9(6) . . ?
Ge4_8 V_8 Ge6_8 138.1(7) . . ?
Ge7_8 V_8 Ge6_8 52.5(4) . . ?
Ge12_8 V_8 Ge6_8 142.3(7) . . ?
Ge5_8 V_8 Ge11_8 136.0(6) . . ?
Ge8_8 V_8 Ge11_8 53.3(4) . . ?
Ge2_8 V_8 Ge11_8 93.4(6) . . ?
Ge10_8 V_8 Ge11_8 128.4(6) . . ?
Ge3_8 V_8 Ge11_8 52.5(4) . . ?
Ge9_8 V_8 Ge11_8 73.9(5) . . ?
Ge4_8 V_8 Ge11_8 79.2(5) . . ?
Ge7_8 V_8 Ge11_8 94.5(6) . . ?
Ge12_8 V_8 Ge11_8 54.6(4) . . ?
Ge6_8 V_8 Ge11_8 142.5(7) . . ?
Ge5_8 V_8 Ge1_8 53.8(4) . . ?
Ge8_8 V_8 Ge1_8 132.5(7) . . ?
Ge2_8 V_8 Ge1_8 56.0(5) . . ?
Ge10_8 V_8 Ge1_8 84.3(6) . . ?
Ge3_8 V_8 Ge1_8 95.7(6) . . ?
Ge9_8 V_8 Ge1_8 138.7(7) . . ?
Ge4_8 V_8 Ge1_8 90.6(6) . . ?
Ge7_8 V_8 Ge1_8 78.5(6) . . ?
Ge12_8 V_8 Ge1_8 138.5(7) . . ?
Ge6_8 V_8 Ge1_8 53.1(5) . . ?
Ge11_8 V_8 Ge1_8 147.2(7) . . ?
Ge5_8 Ge1_8 Ge6_8 89.7(7) . . ?
Ge5_8 Ge1_8 Ge2_8 109.3(7) . . ?
Ge6_8 Ge1_8 Ge2_8 89.7(7) . . ?
Ge5_8 Ge1_8 V_8 59.1(4) . . ?
Ge6_8 Ge1_8 V_8 62.8(5) . . ?
Ge2_8 Ge1_8 V_8 58.7(4) . . ?
Ge3_8 Ge2_8 Ge7_8 108.6(7) . . ?
Ge3_8 Ge2_8 Ge1_8 111.5(8) . . ?
Ge7_8 Ge2_8 Ge1_8 87.4(7) . . ?
Ge3_8 Ge2_8 V_8 64.4(4) . . ?
Ge7_8 Ge2_8 V_8 64.2(5) . . ?
Ge1_8 Ge2_8 V_8 65.4(5) . . ?
Ge2_8 Ge3_8 Ge11_8 111.9(6) . . ?
Ge2_8 Ge3_8 Ge4_8 103.7(6) . . ?
Ge11_8 Ge3_8 Ge4_8 88.0(5) . . ?
Ge2_8 Ge3_8 V_8 63.0(4) . . ?
Ge11_8 Ge3_8 V_8 66.3(4) . . ?
Ge4_8 Ge3_8 V_8 61.2(4) . . ?
Ge12_8 Ge4_8 Ge5_8 94.2(5) . . ?
Ge12_8 Ge4_8 Ge3_8 90.4(5) . . ?
Ge5_8 Ge4_8 Ge3_8 109.5(5) . . ?
Ge12_8 Ge4_8 V_8 65.0(4) . . ?
Ge5_8 Ge4_8 V_8 59.0(4) . . ?
Ge3_8 Ge4_8 V_8 60.4(4) . . ?
Ge1_8 Ge5_8 V_8 67.2(5) . . ?
Ge1_8 Ge5_8 Ge4_8 100.9(7) . . ?
V_8 Ge5_8 Ge4_8 62.0(4) . . ?
Ge1_8 Ge5_8 Ge10_8 87.3(6) . . ?
V_8 Ge5_8 Ge10_8 58.2(4) . . ?
Ge4_8 Ge5_8 Ge10_8 109.7(5) . . ?
Ge10_8 Ge6_8 Ge7_8 112.0(8) . . ?
Ge10_8 Ge6_8 Ge1_8 98.8(7) . . ?
Ge7_8 Ge6_8 Ge1_8 90.8(8) . . ?
Ge10_8 Ge6_8 V_8 62.1(4) . . ?
Ge7_8 Ge6_8 V_8 63.2(5) . . ?
Ge1_8 Ge6_8 V_8 64.1(5) . . ?
Ge6_8 Ge7_8 Ge8_8 102.5(8) . . ?
Ge6_8 Ge7_8 Ge2_8 91.6(7) . . ?
Ge8_8 Ge7_8 Ge2_8 102.7(7) . . ?
Ge6_8 Ge7_8 V_8 64.3(5) . . ?
Ge8_8 Ge7_8 V_8 60.5(4) . . ?
Ge2_8 Ge7_8 V_8 59.8(4) . . ?
Ge11_8 Ge8_8 Ge7_8 112.6(7) . . ?
Ge11_8 Ge8_8 Ge9_8 82.5(6) . . ?
Ge7_8 Ge8_8 Ge9_8 112.1(7) . . ?
Ge11_8 Ge8_8 V_8 66.7(4) . . ?
Ge7_8 Ge8_8 V_8 65.3(5) . . ?
Ge9_8 Ge8_8 V_8 62.4(4) . . ?
Ge10_8 Ge9_8 Ge12_8 102.5(6) . . ?
Ge10_8 Ge9_8 Ge8_8 101.0(6) . . ?
Ge12_8 Ge9_8 Ge8_8 95.6(6) . . ?
Ge10_8 Ge9_8 V_8 62.1(4) . . ?
Ge12_8 Ge9_8 V_8 63.8(4) . . ?
Ge8_8 Ge9_8 V_8 60.1(4) . . ?
Ge10_8 Ge9_8 Ge11_8 116.6(5) . . ?
Ge12_8 Ge9_8 Ge11_8 49.8(4) . . ?
Ge8_8 Ge9_8 Ge11_8 47.1(4) . . ?
V_8 Ge9_8 Ge11_8 54.5(4) . . ?
Ge6_8 Ge10_8 Ge9_8 111.6(7) . . ?
Ge6_8 Ge10_8 V_8 67.1(5) . . ?
Ge9_8 Ge10_8 V_8 63.3(4) . . ?
Ge6_8 Ge10_8 Ge5_8 84.1(6) . . ?
Ge9_8 Ge10_8 Ge5_8 103.6(5) . . ?
V_8 Ge10_8 Ge5_8 56.5(4) . . ?
Ge3_8 Ge11_8 Ge8_8 104.0(6) . . ?
Ge3_8 Ge11_8 Ge12_8 92.7(5) . . ?
Ge8_8 Ge11_8 Ge12_8 98.8(6) . . ?
Ge3_8 Ge11_8 V_8 61.2(4) . . ?
Ge8_8 Ge11_8 V_8 60.0(4) . . ?
Ge12_8 Ge11_8 V_8 62.3(4) . . ?
Ge3_8 Ge11_8 Ge9_8 112.1(5) . . ?
Ge8_8 Ge11_8 Ge9_8 50.4(4) . . ?
Ge12_8 Ge11_8 Ge9_8 49.6(4) . . ?
V_8 Ge11_8 Ge9_8 51.7(4) . . ?
Ge4_8 Ge12_8 Ge9_8 119.7(5) . . ?
Ge4_8 Ge12_8 Ge11_8 88.7(5) . . ?
Ge9_8 Ge12_8 Ge11_8 80.6(5) . . ?
Ge4_8 Ge12_8 V_8 61.7(4) . . ?
Ge9_8 Ge12_8 V_8 60.6(4) . . ?
Ge11_8 Ge12_8 V_8 63.1(4) . . ?
C7_1 N1_1 C1_1 112.5(6) . . ?
C7_1 N1_1 C13_1 110.2(7) . . ?
C1_1 N1_1 C13_1 110.7(8) . . ?
C6_1 N2_1 C12_1 112.6(7) . . ?
C6_1 N2_1 C18_1 111.3(7) . . ?
C12_1 N2_1 C18_1 109.3(8) . . ?
N1_1 C1_1 C2_1 114.8(8) . . ?
N1_1 C1_1 H1A_1 108.6 . . ?
C2_1 C1_1 H1A_1 108.6 . . ?
N1_1 C1_1 H1B_1 108.6 . . ?
C2_1 C1_1 H1B_1 108.6 . . ?
H1A_1 C1_1 H1B_1 107.5 . . ?
O1_1 C2_1 C1_1 114.4(7) . . ?
O1_1 C2_1 H2A_1 108.7 . . ?
C1_1 C2_1 H2A_1 108.7 . . ?
O1_1 C2_1 H2B_1 108.7 . . ?
C1_1 C2_1 H2B_1 108.7 . . ?
H2A_1 C2_1 H2B_1 107.6 . . ?
C3_1 O1_1 C2_1 112.3(8) . . ?
O1_1 C3_1 C4_1 107.8(9) . . ?
O1_1 C3_1 H3A_1 110.1 . . ?
C4_1 C3_1 H3A_1 110.1 . . ?
O1_1 C3_1 H3B_1 110.1 . . ?
C4_1 C3_1 H3B_1 110.1 . . ?
H3A_1 C3_1 H3B_1 108.5 . . ?
O2_1 C4_1 C3_1 109.3(8) . . ?
O2_1 C4_1 H4A_1 109.8 . . ?
C3_1 C4_1 H4A_1 109.8 . . ?
O2_1 C4_1 H4B_1 109.8 . . ?
C3_1 C4_1 H4B_1 109.8 . . ?
H4A_1 C4_1 H4B_1 108.3 . . ?
C4_1 O2_1 C5_1 114.2(7) . . ?
O2_1 C5_1 C6_1 110.4(8) . . ?
O2_1 C5_1 H5A_1 109.6 . . ?
C6_1 C5_1 H5A_1 109.6 . . ?
O2_1 C5_1 H5B_1 109.6 . . ?
C6_1 C5_1 H5B_1 109.6 . . ?
H5A_1 C5_1 H5B_1 108.1 . . ?
C5_1 C6_1 N2_1 115.4(8) . . ?
C5_1 C6_1 H6A_1 108.4 . . ?
N2_1 C6_1 H6A_1 108.4 . . ?
C5_1 C6_1 H6B_1 108.4 . . ?
N2_1 C6_1 H6B_1 108.4 . . ?
H6A_1 C6_1 H6B_1 107.5 . . ?
C8_1 C7_1 N1_1 118.5(7) . . ?
C8_1 C7_1 H7A_1 107.7 . . ?
N1_1 C7_1 H7A_1 107.7 . . ?
C8_1 C7_1 H7B_1 107.7 . . ?
N1_1 C7_1 H7B_1 107.7 . . ?
H7A_1 C7_1 H7B_1 107.1 . . ?
C7_1 C8_1 O3_1 113.8(7) . . ?
C7_1 C8_1 H8A_1 108.8 . . ?
O3_1 C8_1 H8A_1 108.8 . . ?
C7_1 C8_1 H8B_1 108.8 . . ?
O3_1 C8_1 H8B_1 108.8 . . ?
H8A_1 C8_1 H8B_1 107.7 . . ?
C9_1 O3_1 C8_1 113.5(6) . . ?
O3_1 C9_1 C10_1 110.6(8) . . ?
O3_1 C9_1 H9A_1 109.5 . . ?
C10_1 C9_1 H9A_1 109.5 . . ?
O3_1 C9_1 H9B_1 109.5 . . ?
C10_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 108.1 . . ?
O4_1 C10_1 C9_1 109.2(8) . . ?
O4_1 C10_1 H10A_1 109.8 . . ?
C9_1 C10_1 H10A_1 109.8 . . ?
O4_1 C10_1 H10B_1 109.8 . . ?
C9_1 C10_1 H10B_1 109.8 . . ?
H10A_1 C10_1 H10B_1 108.3 . . ?
C11_1 O4_1 C10_1 112.6(7) . . ?
O4_1 C11_1 C12_1 110.0(8) . . ?
O4_1 C11_1 H11A_1 109.7 . . ?
C12_1 C11_1 H11A_1 109.7 . . ?
O4_1 C11_1 H11B_1 109.7 . . ?
C12_1 C11_1 H11B_1 109.7 . . ?
H11A_1 C11_1 H11B_1 108.2 . . ?
N2_1 C12_1 C11_1 114.0(8) . . ?
N2_1 C12_1 H12A_1 108.7 . . ?
C11_1 C12_1 H12A_1 108.7 . . ?
N2_1 C12_1 H12B_1 108.7 . . ?
C11_1 C12_1 H12B_1 108.7 . . ?
H12A_1 C12_1 H12B_1 107.6 . . ?
N1_1 C13_1 C14_1 114.0(7) . . ?
N1_1 C13_1 H13A_1 108.8 . . ?
C14_1 C13_1 H13A_1 108.8 . . ?
N1_1 C13_1 H13B_1 108.8 . . ?
C14_1 C13_1 H13B_1 108.8 . . ?
H13A_1 C13_1 H13B_1 107.7 . . ?
O5_1 C14_1 C13_1 114.3(8) . . ?
O5_1 C14_1 H14A_1 108.7 . . ?
C13_1 C14_1 H14A_1 108.7 . . ?
O5_1 C14_1 H14B_1 108.7 . . ?
C13_1 C14_1 H14B_1 108.7 . . ?
H14A_1 C14_1 H14B_1 107.6 . . ?
C15_1 O5_1 C14_1 114.3(7) . . ?
O5_1 C15_1 C16_1 109.1(7) . . ?
O5_1 C15_1 H15A_1 109.9 . . ?
C16_1 C15_1 H15A_1 109.9 . . ?
O5_1 C15_1 H15B_1 109.9 . . ?
C16_1 C15_1 H15B_1 109.9 . . ?
H15A_1 C15_1 H15B_1 108.3 . . ?
O6_1 C16_1 C15_1 109.5(7) . . ?
O6_1 C16_1 H16A_1 109.8 . . ?
C15_1 C16_1 H16A_1 109.8 . . ?
O6_1 C16_1 H16B_1 109.8 . . ?
C15_1 C16_1 H16B_1 109.8 . . ?
H16A_1 C16_1 H16B_1 108.2 . . ?
C17_1 O6_1 C16_1 113.3(6) . . ?
O6_1 C17_1 C18_1 108.6(7) . . ?
O6_1 C17_1 H17A_1 110.0 . . ?
C18_1 C17_1 H17A_1 110.0 . . ?
O6_1 C17_1 H17B_1 110.0 . . ?
C18_1 C17_1 H17B_1 110.0 . . ?
H17A_1 C17_1 H17B_1 108.4 . . ?
N2_1 C18_1 C17_1 112.1(8) . . ?
N2_1 C18_1 H18A_1 109.2 . . ?
C17_1 C18_1 H18A_1 109.2 . . ?
N2_1 C18_1 H18B_1 109.2 . . ?
C17_1 C18_1 H18B_1 109.2 . . ?
H18A_1 C18_1 H18B_1 107.9 . . ?
C1_2 N1_2 C13_2 111.5(7) . . ?
C1_2 N1_2 C7_2 109.3(7) . . ?
C13_2 N1_2 C7_2 111.2(7) . . ?
C12_2 N2_2 C6_2 108.3(10) . . ?
C12_2 N2_2 C18_2 109.6(10) . . ?
C6_2 N2_2 C18_2 111.2(8) . . ?
N1_2 C1_2 C2_2 116.0(8) . . ?
N1_2 C1_2 H1A_2 108.3 . . ?
C2_2 C1_2 H1A_2 108.3 . . ?
N1_2 C1_2 H1B_2 108.3 . . ?
C2_2 C1_2 H1B_2 108.3 . . ?
H1A_2 C1_2 H1B_2 107.4 . . ?
O1_2 C2_2 C1_2 107.7(8) . . ?
O1_2 C2_2 H2A_2 110.2 . . ?
C1_2 C2_2 H2A_2 110.2 . . ?
O1_2 C2_2 H2B_2 110.2 . . ?
C1_2 C2_2 H2B_2 110.2 . . ?
H2A_2 C2_2 H2B_2 108.5 . . ?
C2_2 O1_2 C3_2 109.8(7) . . ?
C4_2 C3_2 O1_2 108.9(8) . . ?
C4_2 C3_2 H3A_2 109.9 . . ?
O1_2 C3_2 H3A_2 109.9 . . ?
C4_2 C3_2 H3B_2 109.9 . . ?
O1_2 C3_2 H3B_2 109.9 . . ?
H3A_2 C3_2 H3B_2 108.3 . . ?
O2_2 C4_2 C3_2 110.5(9) . . ?
O2_2 C4_2 H4A_2 109.6 . . ?
C3_2 C4_2 H4A_2 109.6 . . ?
O2_2 C4_2 H4B_2 109.6 . . ?
C3_2 C4_2 H4B_2 109.6 . . ?
H4A_2 C4_2 H4B_2 108.1 . . ?
C4_2 O2_2 C5_2 111.3(9) . . ?
O2_2 C5_2 C6_2 111.4(10) . . ?
O2_2 C5_2 H5A_2 109.4 . . ?
C6_2 C5_2 H5A_2 109.4 . . ?
O2_2 C5_2 H5B_2 109.4 . . ?
C6_2 C5_2 H5B_2 109.4 . . ?
H5A_2 C5_2 H5B_2 108.0 . . ?
N2_2 C6_2 C5_2 111.2(10) . . ?
N2_2 C6_2 H6A_2 109.4 . . ?
C5_2 C6_2 H6A_2 109.4 . . ?
N2_2 C6_2 H6B_2 109.4 . . ?
C5_2 C6_2 H6B_2 109.4 . . ?
H6A_2 C6_2 H6B_2 108.0 . . ?
N1_2 C7_2 C8_2 114.2(8) . . ?
N1_2 C7_2 H7A_2 108.7 . . ?
C8_2 C7_2 H7A_2 108.7 . . ?
N1_2 C7_2 H7B_2 108.7 . . ?
C8_2 C7_2 H7B_2 108.7 . . ?
H7A_2 C7_2 H7B_2 107.6 . . ?
O3_2 C8_2 C7_2 109.5(7) . . ?
O3_2 C8_2 H8A_2 109.8 . . ?
C7_2 C8_2 H8A_2 109.8 . . ?
O3_2 C8_2 H8B_2 109.8 . . ?
C7_2 C8_2 H8B_2 109.8 . . ?
H8A_2 C8_2 H8B_2 108.2 . . ?
C9_2 O3_2 C8_2 111.8(6) . . ?
O3_2 C9_2 C10_2 109.7(8) . . ?
O3_2 C9_2 H9A_2 109.7 . . ?
C10_2 C9_2 H9A_2 109.7 . . ?
O3_2 C9_2 H9B_2 109.7 . . ?
C10_2 C9_2 H9B_2 109.7 . . ?
H9A_2 C9_2 H9B_2 108.2 . . ?
O4_2 C10_2 C9_2 112.6(8) . . ?
O4_2 C10_2 H10A_2 109.1 . . ?
C9_2 C10_2 H10A_2 109.1 . . ?
O4_2 C10_2 H10B_2 109.1 . . ?
C9_2 C10_2 H10B_2 109.1 . . ?
H10A_2 C10_2 H10B_2 107.8 . . ?
C10_2 O4_2 C11_2 110.8(8) . . ?
O4_2 C11_2 C12_2 113.6(10) . . ?
O4_2 C11_2 H11A_2 108.8 . . ?
C12_2 C11_2 H11A_2 108.8 . . ?
O4_2 C11_2 H11B_2 108.8 . . ?
C12_2 C11_2 H11B_2 108.8 . . ?
H11A_2 C11_2 H11B_2 107.7 . . ?
C11_2 C12_2 N2_2 118.1(12) . . ?
C11_2 C12_2 H12A_2 107.8 . . ?
N2_2 C12_2 H12A_2 107.8 . . ?
C11_2 C12_2 H12B_2 107.8 . . ?
N2_2 C12_2 H12B_2 107.8 . . ?
H12A_2 C12_2 H12B_2 107.1 . . ?
N1_2 C13_2 C14_2 113.9(7) . . ?
N1_2 C13_2 H13A_2 108.8 . . ?
C14_2 C13_2 H13A_2 108.8 . . ?
N1_2 C13_2 H13B_2 108.8 . . ?
C14_2 C13_2 H13B_2 108.8 . . ?
H13A_2 C13_2 H13B_2 107.7 . . ?
O5_2 C14_2 C13_2 107.5(8) . . ?
O5_2 C14_2 H14A_2 110.2 . . ?
C13_2 C14_2 H14A_2 110.2 . . ?
O5_2 C14_2 H14B_2 110.2 . . ?
C13_2 C14_2 H14B_2 110.2 . . ?
H14A_2 C14_2 H14B_2 108.5 . . ?
C15_2 O5_2 C14_2 109.5(7) . . ?
O5_2 C15_2 C16_2 112.8(9) . . ?
O5_2 C15_2 H15A_2 109.0 . . ?
C16_2 C15_2 H15A_2 109.0 . . ?
O5_2 C15_2 H15B_2 109.0 . . ?
C16_2 C15_2 H15B_2 109.0 . . ?
H15A_2 C15_2 H15B_2 107.8 . . ?
C15_2 C16_2 O6_2 108.5(9) . . ?
C15_2 C16_2 H16A_2 110.0 . . ?
O6_2 C16_2 H16A_2 110.0 . . ?
C15_2 C16_2 H16B_2 110.0 . . ?
O6_2 C16_2 H16B_2 110.0 . . ?
H16A_2 C16_2 H16B_2 108.4 . . ?
C17_2 O6_2 C16_2 108.9(9) . . ?
O6_2 C17_2 C18_2 111.7(10) . . ?
O6_2 C17_2 H17A_2 109.3 . . ?
C18_2 C17_2 H17A_2 109.3 . . ?
O6_2 C17_2 H17B_2 109.3 . . ?
C18_2 C17_2 H17B_2 109.3 . . ?
H17A_2 C17_2 H17B_2 107.9 . . ?
C17_2 C18_2 N2_2 117.0(9) . . ?
C17_2 C18_2 H18A_2 108.0 . . ?
N2_2 C18_2 H18A_2 108.0 . . ?
C17_2 C18_2 H18B_2 108.0 . . ?
N2_2 C18_2 H18B_2 108.0 . . ?
H18A_2 C18_2 H18B_2 107.3 . . ?
C1_3 N1_3 C13_3 113.3(16) . . ?
C1_3 N1_3 C7_3 110.5(15) . . ?
C13_3 N1_3 C7_3 110.0(16) . . ?
C6_3 N2_3 C12_3 108.1(19) . . ?
C6_3 N2_3 C18_3 112(2) . . ?
C12_3 N2_3 C18_3 107.1(19) . . ?
N1_3 C1_3 C2_3 118.9(19) . . ?
N1_3 C1_3 H1A_3 107.6 . . ?
C2_3 C1_3 H1A_3 107.6 . . ?
N1_3 C1_3 H1B_3 107.6 . . ?
C2_3 C1_3 H1B_3 107.6 . . ?
H1A_3 C1_3 H1B_3 107.0 . . ?
O1_3 C2_3 C1_3 112.1(18) . . ?
O1_3 C2_3 H2A_3 109.2 . . ?
C1_3 C2_3 H2A_3 109.2 . . ?
O1_3 C2_3 H2B_3 109.2 . . ?
C1_3 C2_3 H2B_3 109.2 . . ?
H2A_3 C2_3 H2B_3 107.9 . . ?
C3_3 O1_3 C2_3 114.6(16) . . ?
O1_3 C3_3 C4_3 113(2) . . ?
O1_3 C3_3 H3A_3 109.0 . . ?
C4_3 C3_3 H3A_3 109.0 . . ?
O1_3 C3_3 H3B_3 109.0 . . ?
C4_3 C3_3 H3B_3 109.0 . . ?
H3A_3 C3_3 H3B_3 107.8 . . ?
O2_3 C4_3 C3_3 113(2) . . ?
O2_3 C4_3 H4A_3 109.0 . . ?
C3_3 C4_3 H4A_3 109.0 . . ?
O2_3 C4_3 H4B_3 108.9 . . ?
C3_3 C4_3 H4B_3 108.9 . . ?
H4A_3 C4_3 H4B_3 107.8 . . ?
C4_3 O2_3 C5_3 110.7(17) . . ?
O2_3 C5_3 C6_3 108.1(19) . . ?
O2_3 C5_3 H5A_3 110.1 . . ?
C6_3 C5_3 H5A_3 110.1 . . ?
O2_3 C5_3 H5B_3 110.1 . . ?
C6_3 C5_3 H5B_3 110.1 . . ?
H5A_3 C5_3 H5B_3 108.4 . . ?
N2_3 C6_3 C5_3 110.0(19) . . ?
N2_3 C6_3 H6A_3 109.7 . . ?
C5_3 C6_3 H6A_3 109.7 . . ?
N2_3 C6_3 H6B_3 109.7 . . ?
C5_3 C6_3 H6B_3 109.7 . . ?
H6A_3 C6_3 H6B_3 108.2 . . ?
C8_3 C7_3 N1_3 115.1(18) . . ?
C8_3 C7_3 H7A_3 108.5 . . ?
N1_3 C7_3 H7A_3 108.5 . . ?
C8_3 C7_3 H7B_3 108.5 . . ?
N1_3 C7_3 H7B_3 108.5 . . ?
H7A_3 C7_3 H7B_3 107.5 . . ?
O3_3 C8_3 C7_3 109(2) . . ?
O3_3 C8_3 H8A_3 109.9 . . ?
C7_3 C8_3 H8A_3 109.9 . . ?
O3_3 C8_3 H8B_3 109.9 . . ?
C7_3 C8_3 H8B_3 109.9 . . ?
H8A_3 C8_3 H8B_3 108.3 . . ?
C8_3 O3_3 C9_3 112.9(17) . . ?
C10_3 C9_3 O3_3 101.9(17) . . ?
C10_3 C9_3 H9A_3 111.4 . . ?
O3_3 C9_3 H9A_3 111.4 . . ?
C10_3 C9_3 H9B_3 111.4 . . ?
O3_3 C9_3 H9B_3 111.4 . . ?
H9A_3 C9_3 H9B_3 109.2 . . ?
O4_3 C10_3 C9_3 128(2) . . ?
O4_3 C10_3 H10A_3 105.4 . . ?
C9_3 C10_3 H10A_3 105.4 . . ?
O4_3 C10_3 H10B_3 105.4 . . ?
C9_3 C10_3 H10B_3 105.4 . . ?
H10A_3 C10_3 H10B_3 106.0 . . ?
C10_3 O4_3 C11_3 125.0(17) . . ?
O4_3 C11_3 C12_3 103.2(17) . . ?
O4_3 C11_3 H11A_3 111.1 . . ?
C12_3 C11_3 H11A_3 111.1 . . ?
O4_3 C11_3 H11B_3 111.1 . . ?
C12_3 C11_3 H11B_3 111.1 . . ?
H11A_3 C11_3 H11B_3 109.1 . . ?
N2_3 C12_3 C11_3 103.9(17) . . ?
N2_3 C12_3 H12A_3 111.0 . . ?
C11_3 C12_3 H12A_3 111.0 . . ?
N2_3 C12_3 H12B_3 111.0 . . ?
C11_3 C12_3 H12B_3 111.0 . . ?
H12A_3 C12_3 H12B_3 109.0 . . ?
N1_3 C13_3 C14_3 113.6(18) . . ?
N1_3 C13_3 H13A_3 108.8 . . ?
C14_3 C13_3 H13A_3 108.8 . . ?
N1_3 C13_3 H13B_3 108.8 . . ?
C14_3 C13_3 H13B_3 108.8 . . ?
H13A_3 C13_3 H13B_3 107.7 . . ?
O5_3 C14_3 C13_3 111.9(16) . . ?
O5_3 C14_3 H14A_3 109.2 . . ?
C13_3 C14_3 H14A_3 109.2 . . ?
O5_3 C14_3 H14B_3 109.2 . . ?
C13_3 C14_3 H14B_3 109.2 . . ?
H14A_3 C14_3 H14B_3 107.9 . . ?
C15_3 O5_3 C14_3 112.0(14) . . ?
O5_3 C15_3 C16_3 119.0(17) . . ?
O5_3 C15_3 H15A_3 107.6 . . ?
C16_3 C15_3 H15A_3 107.6 . . ?
O5_3 C15_3 H15B_3 107.6 . . ?
C16_3 C15_3 H15B_3 107.6 . . ?
H15A_3 C15_3 H15B_3 107.0 . . ?
O6_3 C16_3 C15_3 108.7(16) . . ?
O6_3 C16_3 H16A_3 109.9 . . ?
C15_3 C16_3 H16A_3 110.0 . . ?
O6_3 C16_3 H16B_3 109.9 . . ?
C15_3 C16_3 H16B_3 110.0 . . ?
H16A_3 C16_3 H16B_3 108.3 . . ?
C17_3 O6_3 C16_3 108.5(16) . . ?
O6_3 C17_3 C18_3 105.1(17) . . ?
O6_3 C17_3 H17A_3 110.7 . . ?
C18_3 C17_3 H17A_3 110.7 . . ?
O6_3 C17_3 H17B_3 110.7 . . ?
C18_3 C17_3 H17B_3 110.7 . . ?
H17A_3 C17_3 H17B_3 108.8 . . ?
N2_3 C18_3 C17_3 111.0(18) . . ?
N2_3 C18_3 H18A_3 109.4 . . ?
C17_3 C18_3 H18A_3 109.4 . . ?
N2_3 C18_3 H18B_3 109.4 . . ?
C17_3 C18_3 H18B_3 109.4 . . ?
H18A_3 C18_3 H18B_3 108.0 . . ?
C13_4 N1_4 C1_4 115.7(16) . . ?
C13_4 N1_4 C7_4 111.4(17) . . ?
C1_4 N1_4 C7_4 109.4(15) . . ?
C12_4 N2_4 C6_4 111.5(18) . . ?
C12_4 N2_4 C18_4 110.3(18) . . ?
C6_4 N2_4 C18_4 113.6(17) . . ?
N1_4 C1_4 C2_4 115.5(18) . . ?
N1_4 C1_4 H1A_4 108.4 . . ?
C2_4 C1_4 H1A_4 108.4 . . ?
N1_4 C1_4 H1B_4 108.4 . . ?
C2_4 C1_4 H1B_4 108.4 . . ?
H1A_4 C1_4 H1B_4 107.5 . . ?
O1_4 C2_4 C1_4 108.8(17) . . ?
O1_4 C2_4 H2A_4 109.9 . . ?
C1_4 C2_4 H2A_4 109.9 . . ?
O1_4 C2_4 H2B_4 109.9 . . ?
C1_4 C2_4 H2B_4 109.9 . . ?
H2A_4 C2_4 H2B_4 108.3 . . ?
C3_4 O1_4 C2_4 115.0(16) . . ?
O1_4 C3_4 C4_4 113(2) . . ?
O1_4 C3_4 H3A_4 109.1 . . ?
C4_4 C3_4 H3A_4 109.1 . . ?
O1_4 C3_4 H3B_4 109.1 . . ?
C4_4 C3_4 H3B_4 109.1 . . ?
H3A_4 C3_4 H3B_4 107.8 . . ?
O2_4 C4_4 C3_4 109(2) . . ?
O2_4 C4_4 H4A_4 109.8 . . ?
C3_4 C4_4 H4A_4 109.8 . . ?
O2_4 C4_4 H4B_4 109.8 . . ?
C3_4 C4_4 H4B_4 109.8 . . ?
H4A_4 C4_4 H4B_4 108.2 . . ?
C4_4 O2_4 C5_4 114.2(17) . . ?
O2_4 C5_4 C6_4 109(2) . . ?
O2_4 C5_4 H5A_4 109.8 . . ?
C6_4 C5_4 H5A_4 109.8 . . ?
O2_4 C5_4 H5B_4 109.8 . . ?
C6_4 C5_4 H5B_4 109.8 . . ?
H5A_4 C5_4 H5B_4 108.2 . . ?
N2_4 C6_4 C5_4 114(2) . . ?
N2_4 C6_4 H6A_4 108.7 . . ?
C5_4 C6_4 H6A_4 108.7 . . ?
N2_4 C6_4 H6B_4 108.7 . . ?
C5_4 C6_4 H6B_4 108.7 . . ?
H6A_4 C6_4 H6B_4 107.6 . . ?
C8_4 C7_4 N1_4 116.5(18) . . ?
C8_4 C7_4 H7A_4 108.2 . . ?
N1_4 C7_4 H7A_4 108.2 . . ?
C8_4 C7_4 H7B_4 108.2 . . ?
N1_4 C7_4 H7B_4 108.2 . . ?
H7A_4 C7_4 H7B_4 107.3 . . ?
O3_4 C8_4 C7_4 105.2(18) . . ?
O3_4 C8_4 H8A_4 110.7 . . ?
C7_4 C8_4 H8A_4 110.7 . . ?
O3_4 C8_4 H8B_4 110.7 . . ?
C7_4 C8_4 H8B_4 110.7 . . ?
H8A_4 C8_4 H8B_4 108.8 . . ?
C9_4 O3_4 C8_4 109.8(17) . . ?
O3_4 C9_4 C10_4 110.6(18) . . ?
O3_4 C9_4 H9A_4 109.5 . . ?
C10_4 C9_4 H9A_4 109.5 . . ?
O3_4 C9_4 H9B_4 109.5 . . ?
C10_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 108.1 . . ?
O4_4 C10_4 C9_4 120.7(18) . . ?
O4_4 C10_4 H10A_4 107.2 . . ?
C9_4 C10_4 H10A_4 107.2 . . ?
O4_4 C10_4 H10B_4 107.2 . . ?
C9_4 C10_4 H10B_4 107.2 . . ?
H10A_4 C10_4 H10B_4 106.8 . . ?
C10_4 O4_4 C11_4 114.2(16) . . ?
O4_4 C11_4 C12_4 111.6(18) . . ?
O4_4 C11_4 H11A_4 109.3 . . ?
C12_4 C11_4 H11A_4 109.3 . . ?
O4_4 C11_4 H11B_4 109.3 . . ?
C12_4 C11_4 H11B_4 109.3 . . ?
H11A_4 C11_4 H11B_4 108.0 . . ?
N2_4 C12_4 C11_4 114.5(19) . . ?
N2_4 C12_4 H12A_4 108.6 . . ?
C11_4 C12_4 H12A_4 108.6 . . ?
N2_4 C12_4 H12B_4 108.6 . . ?
C11_4 C12_4 H12B_4 108.6 . . ?
H12A_4 C12_4 H12B_4 107.6 . . ?
N1_4 C13_4 C14_4 114.1(18) . . ?
N1_4 C13_4 H13A_4 108.7 . . ?
C14_4 C13_4 H13A_4 108.7 . . ?
N1_4 C13_4 H13B_4 108.7 . . ?
C14_4 C13_4 H13B_4 108.7 . . ?
H13A_4 C13_4 H13B_4 107.6 . . ?
O5_4 C14_4 C13_4 109.2(16) . . ?
O5_4 C14_4 H14A_4 109.8 . . ?
C13_4 C14_4 H14A_4 109.8 . . ?
O5_4 C14_4 H14B_4 109.8 . . ?
C13_4 C14_4 H14B_4 109.8 . . ?
H14A_4 C14_4 H14B_4 108.3 . . ?
C15_4 O5_4 C14_4 114.0(14) . . ?
O5_4 C15_4 C16_4 112.7(16) . . ?
O5_4 C15_4 H15A_4 109.0 . . ?
C16_4 C15_4 H15A_4 109.0 . . ?
O5_4 C15_4 H15B_4 109.0 . . ?
C16_4 C15_4 H15B_4 109.0 . . ?
H15A_4 C15_4 H15B_4 107.8 . . ?
O6_4 C16_4 C15_4 109.5(16) . . ?
O6_4 C16_4 H16A_4 109.8 . . ?
C15_4 C16_4 H16A_4 109.8 . . ?
O6_4 C16_4 H16B_4 109.8 . . ?
C15_4 C16_4 H16B_4 109.8 . . ?
H16A_4 C16_4 H16B_4 108.2 . . ?
C17_4 O6_4 C16_4 112.7(16) . . ?
O6_4 C17_4 C18_4 110.4(18) . . ?
O6_4 C17_4 H17A_4 109.6 . . ?
C18_4 C17_4 H17A_4 109.6 . . ?
O6_4 C17_4 H17B_4 109.6 . . ?
C18_4 C17_4 H17B_4 109.6 . . ?
H17A_4 C17_4 H17B_4 108.1 . . ?
N2_4 C18_4 C17_4 121(2) . . ?
N2_4 C18_4 H18A_4 107.2 . . ?
C17_4 C18_4 H18A_4 107.2 . . ?
N2_4 C18_4 H18B_4 107.2 . . ?
C17_4 C18_4 H18B_4 107.2 . . ?
H18A_4 C18_4 H18B_4 106.8 . . ?

_refine_diff_density_max         0.972
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-4
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1030792'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
3(C18 H36 N2 O6 K), As6 Ge8 Nb, C7 H8, C2 H8 N2
;
_chemical_formula_sum            'C63 H124 As6 Ge8 K3 N8 Nb O18'
_chemical_formula_weight         2522.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.1475(7)
_cell_length_b                   16.7769(6)
_cell_length_c                   18.0373(8)
_cell_angle_alpha                89.184(3)
_cell_angle_beta                 80.452(3)
_cell_angle_gamma                79.420(3)
_cell_volume                     4736.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26279
_cell_measurement_theta_min      1.235
_cell_measurement_theta_max      26.74

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             2508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_absorpt_coefficient_mu    4.889
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_T_max  0.127
_exptl_absorpt_process_details   'Coppens et al. (1965)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'IPDS2 (Stoe)'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean 6.7
_diffrn_reflns_number            66699
_diffrn_reflns_av_unetI/netI     0.1575
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18581
_reflns_number_gt                8558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18581
_refine_ls_number_parameters     945
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   0.633
_refine_ls_restrained_S_all      0.633
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Nb1 Nb 0.74243(4) 0.71887(3) 0.22857(3) 0.03044(13) Uani 1 1 d . . . . .
As1 As 0.78800(4) 0.56105(4) 0.27617(3) 0.03329(15) Uani 1 1 d . . . . .
Ge2 Ge 0.83933(4) 0.65819(4) 0.35478(4) 0.03948(17) Uani 1 1 d . . . . .
As3 As 0.68896(4) 0.73519(4) 0.38485(3) 0.03696(16) Uani 1 1 d . . . . .
Ge4 Ge 0.63679(4) 0.61680(4) 0.33581(3) 0.03340(15) Uani 1 1 d . . . . .
Ge5 Ge 0.82254(4) 0.57210(4) 0.13764(3) 0.03598(16) Uani 1 1 d . . . . .
Ge6 Ge 0.91472(5) 0.73865(4) 0.25893(4) 0.04619(18) Uani 1 1 d . . . . .
Ge7 Ge 0.66113(4) 0.86505(4) 0.31858(4) 0.03871(17) Uani 1 1 d . . . . .
As8 As 0.57315(4) 0.67796(3) 0.22735(3) 0.03472(15) Uani 1 1 d . . . . .
As9 As 0.90280(4) 0.68470(4) 0.13364(4) 0.04263(17) Uani 1 1 d . . . . .
As10 As 0.80618(5) 0.86189(4) 0.24269(4) 0.04603(18) Uani 1 1 d . . . . .
Ge11 Ge 0.58505(4) 0.82407(4) 0.21796(3) 0.03594(16) Uani 1 1 d . . . . .
Ge12 Ge 0.68173(4) 0.64696(4) 0.11099(3) 0.03409(16) Uani 1 1 d . . . . .
Ge13 Ge 0.82193(5) 0.82152(4) 0.10623(4) 0.04958(19) Uani 1 1 d . . . . .
As14 As 0.68062(5) 0.79523(4) 0.09327(4) 0.04455(18) Uani 1 1 d . . . . .
K_1 K 1.25408(8) 0.42048(7) 0.23615(7) 0.0345(3) Uani 1 1 d . . . . .
N1_1 N 1.1259(3) 0.4397(3) 0.1293(3) 0.0408(13) Uani 1 1 d . . . . .
N2_1 N 1.3874(3) 0.3961(3) 0.3436(3) 0.0396(12) Uani 1 1 d . . . . .
C1_1 C 1.0437(4) 0.4432(4) 0.1774(3) 0.0494(17) Uani 1 1 d . . . . .
H1A_1 H 1.0383 0.3877 0.1942 0.059 Uiso 1 1 calc R U . . .
H1B_1 H 0.9980 0.4621 0.1474 0.059 Uiso 1 1 calc R U . . .
C2_1 C 1.0296(4) 0.4977(4) 0.2455(4) 0.0527(18) Uani 1 1 d . . . . .
H2A_1 H 1.0445 0.5509 0.2306 0.063 Uiso 1 1 calc R U . . .
H2B_1 H 0.9687 0.5065 0.2692 0.063 Uiso 1 1 calc R U . . .
O1_1 O 1.0818(2) 0.4606(2) 0.2975(2) 0.0399(10) Uani 1 1 d . . . . .
C3_1 C 1.0673(4) 0.5068(4) 0.3656(3) 0.0469(17) Uani 1 1 d . . . . .
H3A_1 H 1.0056 0.5180 0.3865 0.056 Uiso 1 1 calc R U . . .
H3B_1 H 1.0866 0.5592 0.3559 0.056 Uiso 1 1 calc R U . . .
C4_1 C 1.1158(4) 0.4596(4) 0.4199(3) 0.0425(16) Uani 1 1 d . . . . .
H4A_1 H 1.0984 0.4854 0.4705 0.051 Uiso 1 1 calc R U . . .
H4B_1 H 1.1038 0.4038 0.4232 0.051 Uiso 1 1 calc R U . . .
O2_1 O 1.2042(2) 0.4576(2) 0.3947(2) 0.0389(10) Uani 1 1 d . . . . .
C5_1 C 1.2564(4) 0.4076(4) 0.4395(3) 0.0462(17) Uani 1 1 d . . . . .
H5A_1 H 1.2557 0.3498 0.4299 0.055 Uiso 1 1 calc R U . . .
H5B_1 H 1.2345 0.4200 0.4935 0.055 Uiso 1 1 calc R U . . .
C6_1 C 1.3454(4) 0.4235(4) 0.4199(3) 0.0466(17) Uani 1 1 d . . . . .
H6A_1 H 1.3440 0.4824 0.4247 0.056 Uiso 1 1 calc R U . . .
H6B_1 H 1.3799 0.3958 0.4565 0.056 Uiso 1 1 calc R U . . .
C7_1 C 1.1452(4) 0.3697(4) 0.0768(4) 0.0533(18) Uani 1 1 d . . . . .
H7A_1 H 1.1915 0.3782 0.0357 0.064 Uiso 1 1 calc R U . . .
H7B_1 H 1.0939 0.3674 0.0540 0.064 Uiso 1 1 calc R U . . .
C8_1 C 1.1715(5) 0.2904(4) 0.1123(4) 0.068(2) Uani 1 1 d . . . . .
H8A_1 H 1.1273 0.2823 0.1554 0.082 Uiso 1 1 calc R U . . .
H8B_1 H 1.1781 0.2457 0.0754 0.082 Uiso 1 1 calc R U . . .
O3_1 O 1.2516(4) 0.2905(3) 0.1379(3) 0.0681(15) Uani 1 1 d . . . . .
C9_1 C 1.2928(6) 0.2160(5) 0.1556(5) 0.087(3) Uani 1 1 d . . . . .
H9A_1 H 1.3004 0.1784 0.1122 0.105 Uiso 1 1 calc R U . . .
H9B_1 H 1.2575 0.1944 0.1986 0.105 Uiso 1 1 calc R U . . .
C10_1 C 1.3785(5) 0.2204(4) 0.1756(4) 0.071(2) Uani 1 1 d . . . . .
H10A_1 H 1.4077 0.1656 0.1873 0.085 Uiso 1 1 calc R U . . .
H10B_1 H 1.4146 0.2413 0.1327 0.085 Uiso 1 1 calc R U . . .
O4_1 O 1.3668(3) 0.2721(3) 0.2384(3) 0.0619(14) Uani 1 1 d . . . . .
C11_1 C 1.4430(4) 0.2688(4) 0.2675(4) 0.059(2) Uani 1 1 d . . . . .
H11A_1 H 1.4829 0.2959 0.2329 0.071 Uiso 1 1 calc R U . . .
H11B_1 H 1.4706 0.2115 0.2718 0.071 Uiso 1 1 calc R U . . .
C12_1 C 1.4244(4) 0.3101(4) 0.3444(4) 0.0524(18) Uani 1 1 d . . . . .
H12A_1 H 1.3847 0.2823 0.3786 0.063 Uiso 1 1 calc R U . . .
H12B_1 H 1.4783 0.3040 0.3651 0.063 Uiso 1 1 calc R U . . .
C13_1 C 1.1286(4) 0.5145(4) 0.0855(3) 0.0454(17) Uani 1 1 d . . . . .
H13A_1 H 1.0920 0.5608 0.1153 0.054 Uiso 1 1 calc R U . . .
H13B_1 H 1.1049 0.5092 0.0390 0.054 Uiso 1 1 calc R U . . .
C14_1 C 1.2170(4) 0.5322(4) 0.0648(3) 0.0381(15) Uani 1 1 d . . . . .
H14A_1 H 1.2555 0.4849 0.0380 0.046 Uiso 1 1 calc R U . . .
H14B_1 H 1.2165 0.5794 0.0311 0.046 Uiso 1 1 calc R U . . .
O5_1 O 1.2469(2) 0.5494(2) 0.1319(2) 0.0390(10) Uani 1 1 d . . . . .
C15_1 C 1.3240(4) 0.5788(4) 0.1169(3) 0.0451(17) Uani 1 1 d . . . . .
H15A_1 H 1.3155 0.6299 0.0887 0.054 Uiso 1 1 calc R U . . .
H15B_1 H 1.3680 0.5388 0.0854 0.054 Uiso 1 1 calc R U . . .
C16_1 C 1.3541(4) 0.5939(4) 0.1892(4) 0.0480(17) Uani 1 1 d . . . . .
H16A_1 H 1.4031 0.6225 0.1790 0.058 Uiso 1 1 calc R U . . .
H16B_1 H 1.3075 0.6282 0.2238 0.058 Uiso 1 1 calc R U . . .
O6_1 O 1.3787(2) 0.5181(2) 0.2224(2) 0.0413(10) Uani 1 1 d . . . . .
C17_1 C 1.4147(4) 0.5262(3) 0.2884(3) 0.0417(16) Uani 1 1 d . . . . .
H17A_1 H 1.3700 0.5538 0.3289 0.050 Uiso 1 1 calc R U . . .
H17B_1 H 1.4600 0.5593 0.2776 0.050 Uiso 1 1 calc R U . . .
C18_1 C 1.4520(4) 0.4429(4) 0.3135(3) 0.0441(16) Uani 1 1 d . . . . .
H18A_1 H 1.4901 0.4129 0.2702 0.053 Uiso 1 1 calc R U . . .
H18B_1 H 1.4872 0.4488 0.3525 0.053 Uiso 1 1 calc R U . . .
K_2 K 0.69483(9) 1.22734(7) 0.08338(7) 0.0374(3) Uani 1 1 d . . . . .
N1_2 N 0.6330(5) 1.1493(4) -0.0390(3) 0.0715(19) Uani 1 1 d . . . . .
N2_2 N 0.7589(3) 1.3056(3) 0.2045(3) 0.0420(13) Uani 1 1 d . . . . .
C1_2 C 0.5792(8) 1.0918(5) -0.0081(5) 0.118(4) Uani 1 1 d . . . . .
H1A_2 H 0.5710 1.0577 -0.0497 0.142 Uiso 1 1 calc R U . . .
H1B_2 H 0.5224 1.1223 0.0146 0.142 Uiso 1 1 calc R U . . .
C2_2 C 0.6159(7) 1.0369(5) 0.0509(5) 0.111(4) Uani 1 1 d . . . . .
H2A_2 H 0.5790 0.9966 0.0669 0.134 Uiso 1 1 calc R U . . .
H2B_2 H 0.6737 1.0074 0.0297 0.134 Uiso 1 1 calc R U . . .
O1_2 O 0.6203(3) 1.0855(2) 0.1136(3) 0.0603(13) Uani 1 1 d . . . . .
C3_2 C 0.6552(4) 1.0366(4) 0.1693(4) 0.0517(18) Uani 1 1 d . . . . .
H3A_2 H 0.7150 1.0111 0.1495 0.062 Uiso 1 1 calc R U . . .
H3B_2 H 0.6220 0.9929 0.1829 0.062 Uiso 1 1 calc R U . . .
C4_2 C 0.6526(4) 1.0871(3) 0.2369(3) 0.0426(16) Uani 1 1 d . . . . .
H4A_2 H 0.5934 1.1157 0.2545 0.051 Uiso 1 1 calc R U . . .
H4B_2 H 0.6716 1.0522 0.2778 0.051 Uiso 1 1 calc R U . . .
O2_2 O 0.7072(2) 1.1445(2) 0.2184(2) 0.0372(10) Uani 1 1 d . . . . .
C5_2 C 0.7052(5) 1.1945(4) 0.2815(3) 0.0503(18) Uani 1 1 d . . . . .
H5A_2 H 0.7151 1.1606 0.3257 0.060 Uiso 1 1 calc R U . . .
H5B_2 H 0.6486 1.2304 0.2938 0.060 Uiso 1 1 calc R U . . .
C6_2 C 0.7738(5) 1.2445(4) 0.2629(4) 0.057(2) Uani 1 1 d . . . . .
H6A_2 H 0.7791 1.2726 0.3093 0.069 Uiso 1 1 calc R U . . .
H6B_2 H 0.8288 1.2076 0.2458 0.069 Uiso 1 1 calc R U . . .
C7_2 C 0.7109(9) 1.1099(6) -0.0909(6) 0.120(4) Uani 1 1 d . . . . .
H7A_2 H 0.6938 1.0941 -0.1380 0.144 Uiso 1 1 calc R U . . .
H7B_2 H 0.7367 1.0596 -0.0675 0.144 Uiso 1 1 calc R U . . .
C8_2 C 0.7770(9) 1.1618(8) -0.1099(5) 0.133(5) Uani 1 1 d . . . . .
H8A_2 H 0.8234 1.1339 -0.1489 0.159 Uiso 1 1 calc R U . . .
H8B_2 H 0.7510 1.2133 -0.1311 0.159 Uiso 1 1 calc R U . . .
O3_2 O 0.8105(4) 1.1784(3) -0.0497(3) 0.0889(19) Uani 1 1 d . . . . .
C9_2 C 0.8804(7) 1.2251(5) -0.0679(6) 0.106(4) Uani 1 1 d . . . . .
H9A_2 H 0.9237 1.1980 -0.1096 0.127 Uiso 1 1 calc R U . . .
H9B_2 H 0.8575 1.2803 -0.0838 0.127 Uiso 1 1 calc R U . . .
C10_2 C 0.9179(6) 1.2296(5) -0.0033(6) 0.093(3) Uani 1 1 d . . . . .
H10A_2 H 0.9395 1.1740 0.0128 0.112 Uiso 1 1 calc R U . . .
H10B_2 H 0.9673 1.2576 -0.0157 0.112 Uiso 1 1 calc R U . . .
O4_2 O 0.8606(3) 1.2706(3) 0.0552(3) 0.0692(16) Uani 1 1 d . . . . .
C11_2 C 0.8989(5) 1.2783(5) 0.1194(6) 0.079(3) Uani 1 1 d . . . . .
H11A_2 H 0.9519 1.3007 0.1049 0.095 Uiso 1 1 calc R U . . .
H11B_2 H 0.9141 1.2245 0.1418 0.095 Uiso 1 1 calc R U . . .
C12_2 C 0.8375(4) 1.3334(4) 0.1749(4) 0.062(2) Uani 1 1 d . . . . .
H12A_2 H 0.8664 1.3423 0.2176 0.075 Uiso 1 1 calc R U . . .
H12B_2 H 0.8229 1.3865 0.1511 0.075 Uiso 1 1 calc R U . . .
C13_2 C 0.5820(6) 1.2124(5) -0.0794(4) 0.073(2) Uani 1 1 d . . . . .
H13A_2 H 0.5500 1.1857 -0.1110 0.087 Uiso 1 1 calc R U . . .
H13B_2 H 0.6213 1.2407 -0.1134 0.087 Uiso 1 1 calc R U . . .
C14_2 C 0.5202(5) 1.2736(5) -0.0290(4) 0.067(2) Uani 1 1 d . . . . .
H14A_2 H 0.4866 1.3123 -0.0596 0.080 Uiso 1 1 calc R U . . .
H14B_2 H 0.4801 1.2460 0.0050 0.080 Uiso 1 1 calc R U . . .
O5_2 O 0.5647(3) 1.3165(3) 0.0144(2) 0.0500(12) Uani 1 1 d . . . . .
C15_2 C 0.5108(4) 1.3828(4) 0.0541(4) 0.0493(18) Uani 1 1 d . . . . .
H15A_2 H 0.4688 1.3631 0.0931 0.059 Uiso 1 1 calc R U . . .
H15B_2 H 0.4789 1.4172 0.0193 0.059 Uiso 1 1 calc R U . . .
C16_2 C 0.5623(4) 1.4319(3) 0.0904(3) 0.0417(16) Uani 1 1 d . . . . .
H16A_2 H 0.6054 1.4504 0.0518 0.050 Uiso 1 1 calc R U . . .
H16B_2 H 0.5245 1.4802 0.1162 0.050 Uiso 1 1 calc R U . . .
O6_2 O 0.6032(2) 1.3828(2) 0.1431(2) 0.0354(10) Uani 1 1 d . . . . .
C17_2 C 0.6547(4) 1.4264(3) 0.1783(3) 0.0405(15) Uani 1 1 d . . . . .
H17A_2 H 0.6190 1.4767 0.2023 0.049 Uiso 1 1 calc R U . . .
H17B_2 H 0.7000 1.4419 0.1399 0.049 Uiso 1 1 calc R U . . .
C18_2 C 0.6943(4) 1.3754(3) 0.2361(3) 0.0411(16) Uani 1 1 d . . . . .
H18A_2 H 0.7213 1.4097 0.2656 0.049 Uiso 1 1 calc R U . . .
H18B_2 H 0.6488 1.3555 0.2710 0.049 Uiso 1 1 calc R U . . .
K_3 K 1.18827(8) 0.79789(8) 0.50825(7) 0.0406(3) Uani 1 1 d . . . . .
N1_3 N 1.0039(4) 0.7862(5) 0.5834(4) 0.081(2) Uani 1 1 d . . . . .
N2_3 N 1.3706(3) 0.8048(3) 0.4408(3) 0.0541(16) Uani 1 1 d . . . . .
C1_3 C 0.9569(5) 0.7707(7) 0.5251(6) 0.106(4) Uani 1 1 d . . . . .
H1A_3 H 0.8952 0.7817 0.5460 0.127 Uiso 1 1 calc R U . . .
H1B_3 H 0.9730 0.7125 0.5107 0.127 Uiso 1 1 calc R U . . .
C2_3 C 0.9709(6) 0.8185(6) 0.4578(6) 0.097(3) Uani 1 1 d . . . . .
H2A_3 H 0.9565 0.8769 0.4713 0.116 Uiso 1 1 calc R U . . .
H2B_3 H 0.9332 0.8075 0.4225 0.116 Uiso 1 1 calc R U . . .
O1_3 O 1.0598(4) 0.7980(3) 0.4215(3) 0.0804(17) Uani 1 1 d . . . . .
C3_3 C 1.0801(9) 0.8306(8) 0.3510(7) 0.142(5) Uani 1 1 d . . . . .
H3A_3 H 1.0739 0.8902 0.3560 0.170 Uiso 1 1 calc R U . . .
H3B_3 H 1.0400 0.8192 0.3183 0.170 Uiso 1 1 calc R U . . .
C4_3 C 1.1714(10) 0.7945(10) 0.3152(6) 0.160(6) Uani 1 1 d . . . . .
H4A_3 H 1.1804 0.7346 0.3170 0.192 Uiso 1 1 calc R U . . .
H4B_3 H 1.1819 0.8105 0.2619 0.192 Uiso 1 1 calc R U . . .
O2_3 O 1.2288(5) 0.8237(4) 0.3553(3) 0.095(2) Uani 1 1 d . . . . .
C5_3 C 1.3147(7) 0.7962(6) 0.3216(4) 0.089(3) Uani 1 1 d . . . . .
H5A_3 H 1.3234 0.8118 0.2681 0.106 Uiso 1 1 calc R U . . .
H5B_3 H 1.3294 0.7364 0.3242 0.106 Uiso 1 1 calc R U . . .
C6_3 C 1.3698(6) 0.8348(5) 0.3638(4) 0.081(3) Uani 1 1 d . . . . .
H6A_3 H 1.4290 0.8244 0.3358 0.098 Uiso 1 1 calc R U . . .
H6B_3 H 1.3493 0.8942 0.3661 0.098 Uiso 1 1 calc R U . . .
C7_3 C 0.9633(5) 0.8644(6) 0.6214(5) 0.101(3) Uani 1 1 d . . . . .
H7A_3 H 0.9133 0.8559 0.6585 0.121 Uiso 1 1 calc R U . . .
H7B_3 H 0.9419 0.9026 0.5836 0.121 Uiso 1 1 calc R U . . .
C8_3 C 1.0213(5) 0.9030(5) 0.6612(5) 0.078(3) Uani 1 1 d . . . . .
H8A_3 H 0.9885 0.9518 0.6897 0.094 Uiso 1 1 calc R U . . .
H8B_3 H 1.0464 0.8644 0.6971 0.094 Uiso 1 1 calc R U . . .
O3_3 O 1.0879(3) 0.9248(3) 0.6060(3) 0.0657(15) Uani 1 1 d . . . . .
C9_3 C 1.1358(4) 0.9743(4) 0.6378(4) 0.058(2) Uani 1 1 d . . . . .
H9A_3 H 1.1607 0.9456 0.6795 0.070 Uiso 1 1 calc R U . . .
H9B_3 H 1.0978 1.0251 0.6583 0.070 Uiso 1 1 calc R U . . .
C10_3 C 1.2046(4) 0.9935(4) 0.5794(4) 0.0500(18) Uani 1 1 d . . . . .
H10A_3 H 1.1799 1.0182 0.5359 0.060 Uiso 1 1 calc R U . . .
H10B_3 H 1.2340 1.0330 0.5998 0.060 Uiso 1 1 calc R U . . .
O4_3 O 1.2641(2) 0.9218(2) 0.5557(2) 0.0391(10) Uani 1 1 d . . . . .
C11_3 C 1.3372(4) 0.9391(4) 0.5081(4) 0.0515(19) Uani 1 1 d . . . . .
H11A_3 H 1.3638 0.9766 0.5344 0.062 Uiso 1 1 calc R U . . .
H11B_3 H 1.3202 0.9661 0.4623 0.062 Uiso 1 1 calc R U . . .
C12_3 C 1.4005(4) 0.8630(4) 0.4863(4) 0.062(2) Uani 1 1 d . . . . .
H12A_3 H 1.4531 0.8776 0.4574 0.074 Uiso 1 1 calc R U . . .
H12B_3 H 1.4156 0.8359 0.5326 0.074 Uiso 1 1 calc R U . . .
C13_3 C 1.0113(6) 0.7179(6) 0.6372(5) 0.089(3) Uani 1 1 d . . . . .
H13A_3 H 1.0312 0.7357 0.6822 0.107 Uiso 1 1 calc R U . . .
H13B_3 H 0.9541 0.7041 0.6536 0.107 Uiso 1 1 calc R U . . .
C14_3 C 1.0714(6) 0.6440(5) 0.6040(5) 0.086(3) Uani 1 1 d . . . . .
H14A_3 H 1.0707 0.5995 0.6406 0.103 Uiso 1 1 calc R U . . .
H14B_3 H 1.0524 0.6265 0.5584 0.103 Uiso 1 1 calc R U . . .
O5_3 O 1.1539(3) 0.6594(3) 0.5853(2) 0.0572(13) Uani 1 1 d . . . . .
C15_3 C 1.2116(5) 0.5880(4) 0.5559(4) 0.061(2) Uani 1 1 d . . . . .
H15A_3 H 1.2028 0.5768 0.5043 0.074 Uiso 1 1 calc R U . . .
H15B_3 H 1.2000 0.5412 0.5875 0.074 Uiso 1 1 calc R U . . .
C16_3 C 1.3010(5) 0.5979(4) 0.5545(4) 0.062(2) Uani 1 1 d . . . . .
H16A_3 H 1.3085 0.6153 0.6048 0.074 Uiso 1 1 calc R U . . .
H16B_3 H 1.3401 0.5455 0.5410 0.074 Uiso 1 1 calc R U . . .
O6_3 O 1.3203(3) 0.6564(2) 0.5012(2) 0.0473(11) Uani 1 1 d . . . . .
C17_3 C 1.4033(5) 0.6743(5) 0.5019(5) 0.069(2) Uani 1 1 d . . . . .
H17A_3 H 1.4458 0.6233 0.4986 0.082 Uiso 1 1 calc R U . . .
H17B_3 H 1.4037 0.7025 0.5497 0.082 Uiso 1 1 calc R U . . .
C18_3 C 1.4260(4) 0.7257(5) 0.4386(5) 0.081(3) Uani 1 1 d . . . . .
H18A_3 H 1.4854 0.7336 0.4376 0.097 Uiso 1 1 calc R U . . .
H18B_3 H 1.4242 0.6971 0.3914 0.097 Uiso 1 1 calc R U . . .
C1_4 C 1.3562(6) 1.0532(5) 0.3126(4) 0.068(2) Uani 1 1 d . . . . .
C2_4 C 1.4372(5) 1.0335(4) 0.3317(4) 0.0532(19) Uani 1 1 d . . . . .
H2_4 H 1.4802 0.9957 0.3015 0.064 Uiso 1 1 calc R U . . .
C3_4 C 1.4552(4) 1.0682(4) 0.3936(4) 0.0493(17) Uani 1 1 d . . . . .
H3_4 H 1.5112 1.0541 0.4055 0.059 Uiso 1 1 calc R U . . .
C4_4 C 1.3959(5) 1.1220(4) 0.4388(4) 0.0511(18) Uani 1 1 d . . . . .
H4_4 H 1.4099 1.1453 0.4817 0.061 Uiso 1 1 calc R U . . .
C5_4 C 1.3172(5) 1.1417(4) 0.4213(4) 0.056(2) Uani 1 1 d . . . . .
H5_4 H 1.2751 1.1792 0.4527 0.068 Uiso 1 1 calc R U . . .
C6_4 C 1.2960(5) 1.1091(4) 0.3595(5) 0.069(2) Uani 1 1 d . . . . .
H6_4 H 1.2398 1.1246 0.3484 0.082 Uiso 1 1 calc R U . . .
C7_4 C 1.3337(8) 1.0141(5) 0.2460(5) 0.139(5) Uani 1 1 d . . . . .
H7A_4 H 1.3791 1.0143 0.2026 0.208 Uiso 1 1 calc R U . . .
H7B_4 H 1.2797 1.0444 0.2341 0.208 Uiso 1 1 calc R U . . .
H7C_4 H 1.3275 0.9581 0.2579 0.208 Uiso 1 1 calc R U . . .
N1_5 N 0.9098(6) 1.0501(6) 0.1464(6) 0.161(4) Uiso 1 1 d D . . . .
H1A_5 H 0.8703 1.0350 0.1833 0.194 Uiso 0.6667 1 calc R U P . .
H1B_5 H 0.8894 1.0534 0.1021 0.194 Uiso 0.6667 1 calc R U P . .
H1C_5 H 0.9204 1.0993 0.1585 0.194 Uiso 0.6667 1 calc R U P . .
C1_5 C 0.9911(8) 0.9882(8) 0.1386(8) 0.169(5) Uiso 1 1 d D . . . .
H1D_5 H 0.9826 0.9349 0.1215 0.203 Uiso 1 1 calc R U . . .
H1E_5 H 1.0137 0.9816 0.1865 0.203 Uiso 1 1 calc R U . . .
C2_5 C 1.0529(11) 1.0279(11) 0.0759(9) 0.264(9) Uiso 1 1 d D . . . .
H2A_5 H 1.0939 0.9854 0.0446 0.317 Uiso 1 1 calc R U . . .
H2B_5 H 1.0195 1.0635 0.0429 0.317 Uiso 1 1 calc R U . . .
N2_5 N 1.0983(8) 1.0758(8) 0.1192(7) 0.227(6) Uiso 1 1 d D . . . .
H2C_5 H 1.1318 1.1034 0.0868 0.272 Uiso 0.6667 1 calc R U P . .
H2D_5 H 1.1316 1.0416 0.1466 0.272 Uiso 0.6667 1 calc R U P . .
H2E_5 H 1.0594 1.1115 0.1506 0.272 Uiso 0.6667 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Nb1 As1 2.7783(8) . ?
Nb1 As10 2.8094(8) . ?
Nb1 As3 2.8096(8) . ?
Nb1 As9 2.8246(8) . ?
Nb1 Ge12 2.8480(8) . ?
Nb1 Ge11 2.8487(8) . ?
Nb1 Ge7 2.9322(7) . ?
Nb1 As8 2.9416(8) . ?
Nb1 Ge5 2.9441(8) . ?
Nb1 As14 2.9736(9) . ?
Nb1 Ge6 2.9998(9) . ?
Nb1 Ge2 3.0327(9) . ?
As1 Ge5 2.4803(9) . ?
As1 Ge2 2.5111(9) . ?
As1 Ge4 2.5125(8) . ?
Ge2 Ge6 2.4762(10) . ?
Ge2 As3 2.5080(9) . ?
As3 Ge7 2.4741(9) . ?
As3 Ge4 2.5197(9) . ?
Ge4 As8 2.4817(9) . ?
Ge5 As9 2.4733(9) . ?
Ge5 Ge12 2.5050(9) . ?
Ge6 As9 2.4960(9) . ?
Ge6 As10 2.5009(10) . ?
Ge7 As10 2.5010(10) . ?
Ge7 Ge11 2.5221(10) . ?
As8 Ge11 2.4950(9) . ?
As8 Ge12 2.4949(8) . ?
As9 Ge13 2.5099(10) . ?
As10 Ge13 2.5215(10) . ?
Ge11 As14 2.5057(9) . ?
Ge12 As14 2.5006(9) . ?
Ge13 As14 2.4505(11) . ?
K_1 O1_1 2.780(4) . ?
K_1 O6_1 2.797(4) . ?
K_1 O4_1 2.806(4) . ?
K_1 O3_1 2.840(4) . ?
K_1 O5_1 2.844(4) . ?
K_1 O2_1 2.883(4) . ?
K_1 N1_1 3.027(5) . ?
K_1 N2_1 3.098(5) . ?
N1_1 C1_1 1.452(7) . ?
N1_1 C7_1 1.474(7) . ?
N1_1 C13_1 1.477(7) . ?
N2_1 C18_1 1.450(7) . ?
N2_1 C12_1 1.457(7) . ?
N2_1 C6_1 1.469(7) . ?
C1_1 C2_1 1.503(8) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 O1_1 1.425(7) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
O1_1 C3_1 1.425(6) . ?
C3_1 C4_1 1.484(8) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 O2_1 1.420(6) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
O2_1 C5_1 1.420(7) . ?
C5_1 C6_1 1.493(8) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C7_1 C8_1 1.490(9) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C8_1 O3_1 1.443(9) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
O3_1 C9_1 1.363(9) . ?
C9_1 C10_1 1.502(11) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C10_1 O4_1 1.402(7) . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
O4_1 C11_1 1.407(8) . ?
C11_1 C12_1 1.519(9) . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C13_1 C14_1 1.497(8) . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C14_1 O5_1 1.426(6) . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
O5_1 C15_1 1.407(7) . ?
C15_1 C16_1 1.505(8) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
C16_1 O6_1 1.417(7) . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
O6_1 C17_1 1.428(7) . ?
C17_1 C18_1 1.511(8) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C18_1 H18A_1 0.9900 . ?
C18_1 H18B_1 0.9900 . ?
K_2 O5_2 2.803(4) . ?
K_2 O2_2 2.804(4) . ?
K_2 O3_2 2.815(5) . ?
K_2 O1_2 2.865(4) . ?
K_2 O4_2 2.864(5) . ?
K_2 O6_2 2.878(4) . ?
K_2 N1_2 2.979(6) . ?
K_2 N2_2 2.983(5) . ?
N1_2 C1_2 1.458(10) . ?
N1_2 C13_2 1.480(9) . ?
N1_2 C7_2 1.489(12) . ?
N2_2 C12_2 1.448(8) . ?
N2_2 C18_2 1.469(7) . ?
N2_2 C6_2 1.477(8) . ?
C1_2 C2_2 1.521(10) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 O1_2 1.421(8) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
O1_2 C3_2 1.412(7) . ?
C3_2 C4_2 1.486(8) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 O2_2 1.421(6) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O2_2 C5_2 1.416(6) . ?
C5_2 C6_2 1.501(9) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C7_2 C8_2 1.493(14) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C8_2 O3_2 1.344(12) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8B_2 0.9900 . ?
O3_2 C9_2 1.481(10) . ?
C9_2 C10_2 1.408(13) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C10_2 O4_2 1.380(8) . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
O4_2 C11_2 1.420(9) . ?
C11_2 C12_2 1.483(9) . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C13_2 C14_2 1.492(10) . ?
C13_2 H13A_2 0.9900 . ?
C13_2 H13B_2 0.9900 . ?
C14_2 O5_2 1.429(7) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
O5_2 C15_2 1.404(7) . ?
C15_2 C16_2 1.498(8) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C16_2 O6_2 1.415(6) . ?
C16_2 H16A_2 0.9900 . ?
C16_2 H16B_2 0.9900 . ?
O6_2 C17_2 1.429(6) . ?
C17_2 C18_2 1.491(8) . ?
C17_2 H17A_2 0.9900 . ?
C17_2 H17B_2 0.9900 . ?
C18_2 H18A_2 0.9900 . ?
C18_2 H18B_2 0.9900 . ?
K_3 O2_3 2.774(5) . ?
K_3 O5_3 2.787(5) . ?
K_3 O1_3 2.798(5) . ?
K_3 O4_3 2.808(4) . ?
K_3 O3_3 2.856(4) . ?
K_3 O6_3 2.874(4) . ?
K_3 N2_3 3.016(5) . ?
K_3 N1_3 3.100(6) . ?
K_3 C4_3 3.540(10) . ?
N1_3 C1_3 1.447(10) . ?
N1_3 C7_3 1.478(9) . ?
N1_3 C13_3 1.491(11) . ?
N2_3 C18_3 1.455(9) . ?
N2_3 C6_3 1.472(9) . ?
N2_3 C12_3 1.479(8) . ?
C1_3 C2_3 1.454(13) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 O1_3 1.456(10) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
O1_3 C3_3 1.389(13) . ?
C3_3 C4_3 1.525(15) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 O2_3 1.421(11) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
O2_3 C5_3 1.414(10) . ?
C5_3 C6_3 1.497(11) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C7_3 C8_3 1.506(10) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
C8_3 O3_3 1.435(8) . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8B_3 0.9900 . ?
O3_3 C9_3 1.418(7) . ?
C9_3 C10_3 1.478(9) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
C10_3 O4_3 1.416(7) . ?
C10_3 H10A_3 0.9900 . ?
C10_3 H10B_3 0.9900 . ?
O4_3 C11_3 1.415(7) . ?
C11_3 C12_3 1.493(8) . ?
C11_3 H11A_3 0.9900 . ?
C11_3 H11B_3 0.9900 . ?
C12_3 H12A_3 0.9900 . ?
C12_3 H12B_3 0.9900 . ?
C13_3 C14_3 1.491(11) . ?
C13_3 H13A_3 0.9900 . ?
C13_3 H13B_3 0.9900 . ?
C14_3 O5_3 1.389(8) . ?
C14_3 H14A_3 0.9900 . ?
C14_3 H14B_3 0.9900 . ?
O5_3 C15_3 1.424(8) . ?
C15_3 C16_3 1.480(10) . ?
C15_3 H15A_3 0.9900 . ?
C15_3 H15B_3 0.9900 . ?
C16_3 O6_3 1.404(8) . ?
C16_3 H16A_3 0.9900 . ?
C16_3 H16B_3 0.9900 . ?
O6_3 C17_3 1.428(8) . ?
C17_3 C18_3 1.460(11) . ?
C17_3 H17A_3 0.9900 . ?
C17_3 H17B_3 0.9900 . ?
C18_3 H18A_3 0.9900 . ?
C18_3 H18B_3 0.9900 . ?
C1_4 C2_4 1.388(10) . ?
C1_4 C6_4 1.398(10) . ?
C1_4 C7_4 1.504(10) . ?
C2_4 C3_4 1.363(9) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.357(8) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.342(9) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.368(10) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
N1_5 C1_5 1.505(8) . ?
N1_5 H1A_5 0.9100 . ?
N1_5 H1B_5 0.9100 . ?
N1_5 H1C_5 0.9100 . ?
C1_5 C2_5 1.602(9) . ?
C1_5 H1D_5 0.9900 . ?
C1_5 H1E_5 0.9900 . ?
C2_5 N2_5 1.488(9) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
N2_5 H2C_5 0.9100 . ?
N2_5 H2D_5 0.9100 . ?
N2_5 H2E_5 0.9100 . ?

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
As1 Nb1 As10 133.33(3) . . ?
As1 Nb1 As3 77.91(2) . . ?
As10 Nb1 As3 84.91(2) . . ?
As1 Nb1 As9 83.90(2) . . ?
As10 Nb1 As9 78.05(2) . . ?
As3 Nb1 As9 134.60(3) . . ?
As1 Nb1 Ge12 85.42(2) . . ?
As10 Nb1 Ge12 134.26(3) . . ?
As3 Nb1 Ge12 133.73(3) . . ?
As9 Nb1 Ge12 84.80(2) . . ?
As1 Nb1 Ge11 134.94(3) . . ?
As10 Nb1 Ge11 85.38(2) . . ?
As3 Nb1 Ge11 85.42(2) . . ?
As9 Nb1 Ge11 133.71(3) . . ?
Ge12 Nb1 Ge11 76.54(2) . . ?
As1 Nb1 Ge7 128.90(3) . . ?
As10 Nb1 Ge7 51.59(2) . . ?
As3 Nb1 Ge7 50.99(2) . . ?
As9 Nb1 Ge7 129.64(3) . . ?
Ge12 Nb1 Ge7 128.25(3) . . ?
Ge11 Nb1 Ge7 51.71(2) . . ?
As1 Nb1 As8 85.62(2) . . ?
As10 Nb1 As8 135.78(3) . . ?
As3 Nb1 As8 84.59(2) . . ?
As9 Nb1 As8 135.26(3) . . ?
Ge12 Nb1 As8 51.02(2) . . ?
Ge11 Nb1 As8 51.02(2) . . ?
Ge7 Nb1 As8 89.63(2) . . ?
As1 Nb1 Ge5 51.27(2) . . ?
As10 Nb1 Ge5 128.78(3) . . ?
As3 Nb1 Ge5 129.17(3) . . ?
As9 Nb1 Ge5 50.72(2) . . ?
Ge12 Nb1 Ge5 51.22(2) . . ?
Ge11 Nb1 Ge5 127.76(3) . . ?
Ge7 Nb1 Ge5 179.45(3) . . ?
As8 Nb1 Ge5 89.88(2) . . ?
As1 Nb1 As14 135.53(3) . . ?
As10 Nb1 As14 85.26(2) . . ?
As3 Nb1 As14 135.85(3) . . ?
As9 Nb1 As14 84.55(2) . . ?
Ge12 Nb1 As14 50.82(2) . . ?
Ge11 Nb1 As14 50.93(2) . . ?
Ge7 Nb1 As14 90.40(2) . . ?
As8 Nb1 As14 73.26(2) . . ?
Ge5 Nb1 As14 89.24(2) . . ?
As1 Nb1 Ge6 84.65(2) . . ?
As10 Nb1 Ge6 50.87(2) . . ?
As3 Nb1 Ge6 86.21(2) . . ?
As9 Nb1 Ge6 50.64(2) . . ?
Ge12 Nb1 Ge6 135.10(3) . . ?
Ge11 Nb1 Ge6 136.01(3) . . ?
Ge7 Nb1 Ge6 90.78(2) . . ?
As8 Nb1 Ge6 167.81(3) . . ?
Ge5 Nb1 Ge6 89.75(2) . . ?
As14 Nb1 Ge6 118.91(3) . . ?
As1 Nb1 Ge2 50.97(2) . . ?
As10 Nb1 Ge2 84.79(2) . . ?
As3 Nb1 Ge2 50.67(2) . . ?
As9 Nb1 Ge2 85.80(2) . . ?
Ge12 Nb1 Ge2 136.12(3) . . ?
Ge11 Nb1 Ge2 135.63(2) . . ?
Ge7 Nb1 Ge2 89.51(2) . . ?
As8 Nb1 Ge2 119.37(3) . . ?
Ge5 Nb1 Ge2 90.93(2) . . ?
As14 Nb1 Ge2 167.37(3) . . ?
Ge6 Nb1 Ge2 48.47(2) . . ?
Ge5 As1 Ge2 117.23(3) . . ?
Ge5 As1 Ge4 116.52(3) . . ?
Ge2 As1 Ge4 89.50(3) . . ?
Ge5 As1 Nb1 67.82(2) . . ?
Ge2 As1 Nb1 69.76(2) . . ?
Ge4 As1 Nb1 70.92(2) . . ?
Ge6 Ge2 As3 105.68(3) . . ?
Ge6 Ge2 As1 102.66(3) . . ?
As3 Ge2 As1 88.85(3) . . ?
Ge6 Ge2 Nb1 65.07(3) . . ?
As3 Ge2 Nb1 60.05(2) . . ?
As1 Ge2 Nb1 59.27(2) . . ?
Ge7 As3 Ge2 114.93(3) . . ?
Ge7 As3 Ge4 116.95(3) . . ?
Ge2 As3 Ge4 89.41(3) . . ?
Ge7 As3 Nb1 67.07(2) . . ?
Ge2 As3 Nb1 69.28(2) . . ?
Ge4 As3 Nb1 70.29(2) . . ?
As8 Ge4 As1 102.28(3) . . ?
As8 Ge4 As3 101.44(3) . . ?
As1 Ge4 As3 88.56(3) . . ?
As8 Ge4 Nb1 62.83(2) . . ?
As1 Ge4 Nb1 58.58(2) . . ?
As3 Ge4 Nb1 59.27(2) . . ?
As9 Ge5 As1 98.25(3) . . ?
As9 Ge5 Ge12 100.41(3) . . ?
As1 Ge5 Ge12 99.91(3) . . ?
As9 Ge5 Nb1 62.14(2) . . ?
As1 Ge5 Nb1 60.91(2) . . ?
Ge12 Ge5 Nb1 62.41(2) . . ?
Ge2 Ge6 As9 106.73(3) . . ?
Ge2 Ge6 As10 104.77(3) . . ?
As9 Ge6 As10 90.46(3) . . ?
Ge2 Ge6 Nb1 66.46(2) . . ?
As9 Ge6 Nb1 61.04(2) . . ?
As10 Ge6 Nb1 60.62(2) . . ?
As3 Ge7 As10 99.35(3) . . ?
As3 Ge7 Ge11 100.37(3) . . ?
As10 Ge7 Ge11 99.60(3) . . ?
As3 Ge7 Nb1 61.94(2) . . ?
As10 Ge7 Nb1 61.67(2) . . ?
Ge11 Ge7 Nb1 62.44(2) . . ?
Ge4 As8 Ge11 110.01(3) . . ?
Ge4 As8 Ge12 108.57(3) . . ?
Ge11 As8 Ge12 90.00(3) . . ?
Ge4 As8 Nb1 68.53(2) . . ?
Ge11 As8 Nb1 62.56(2) . . ?
Ge12 As8 Nb1 62.55(2) . . ?
Ge5 As9 Ge6 115.13(3) . . ?
Ge5 As9 Ge13 115.44(4) . . ?
Ge6 As9 Ge13 88.76(3) . . ?
Ge5 As9 Nb1 67.14(2) . . ?
Ge6 As9 Nb1 68.32(2) . . ?
Ge13 As9 Nb1 69.22(2) . . ?
Ge6 As10 Ge7 115.20(3) . . ?
Ge6 As10 Ge13 88.39(3) . . ?
Ge7 As10 Ge13 115.43(4) . . ?
Ge6 As10 Nb1 68.51(2) . . ?
Ge7 As10 Nb1 66.74(2) . . ?
Ge13 As10 Nb1 69.32(2) . . ?
As8 Ge11 As14 89.78(3) . . ?
As8 Ge11 Ge7 111.20(3) . . ?
As14 Ge11 Ge7 112.92(3) . . ?
As8 Ge11 Nb1 66.42(2) . . ?
As14 Ge11 Nb1 67.12(2) . . ?
Ge7 Ge11 Nb1 65.85(2) . . ?
As8 Ge12 As14 89.90(3) . . ?
As8 Ge12 Ge5 112.50(3) . . ?
As14 Ge12 Ge5 112.28(3) . . ?
As8 Ge12 Nb1 66.43(2) . . ?
As14 Ge12 Nb1 67.19(2) . . ?
Ge5 Ge12 Nb1 66.37(2) . . ?
As14 Ge13 As9 103.73(3) . . ?
As14 Ge13 As10 104.02(3) . . ?
As9 Ge13 As10 89.67(3) . . ?
As14 Ge13 Nb1 64.53(2) . . ?
As9 Ge13 Nb1 60.28(2) . . ?
As10 Ge13 Nb1 59.81(2) . . ?
Ge13 As14 Ge12 108.13(3) . . ?
Ge13 As14 Ge11 108.00(3) . . ?
Ge12 As14 Ge11 89.62(3) . . ?
Ge13 As14 Nb1 67.40(3) . . ?
Ge12 As14 Nb1 61.99(2) . . ?
Ge11 As14 Nb1 61.96(2) . . ?
O1_1 K_1 O6_1 128.59(12) . . ?
O1_1 K_1 O4_1 129.13(14) . . ?
O6_1 K_1 O4_1 96.20(13) . . ?
O1_1 K_1 O3_1 100.57(15) . . ?
O6_1 K_1 O3_1 125.87(14) . . ?
O4_1 K_1 O3_1 59.03(15) . . ?
O1_1 K_1 O5_1 94.05(12) . . ?
O6_1 K_1 O5_1 60.94(12) . . ?
O4_1 K_1 O5_1 132.55(13) . . ?
O3_1 K_1 O5_1 99.26(13) . . ?
O1_1 K_1 O2_1 60.27(11) . . ?
O6_1 K_1 O2_1 91.93(12) . . ?
O4_1 K_1 O2_1 101.17(13) . . ?
O3_1 K_1 O2_1 136.71(14) . . ?
O5_1 K_1 O2_1 119.20(11) . . ?
O1_1 K_1 N1_1 62.25(12) . . ?
O6_1 K_1 N1_1 120.25(13) . . ?
O4_1 K_1 N1_1 119.04(14) . . ?
O3_1 K_1 N1_1 60.03(14) . . ?
O5_1 K_1 N1_1 59.67(13) . . ?
O2_1 K_1 N1_1 122.23(12) . . ?
O1_1 K_1 N2_1 118.66(12) . . ?
O6_1 K_1 N2_1 60.40(12) . . ?
O4_1 K_1 N2_1 59.38(13) . . ?
O3_1 K_1 N2_1 118.39(14) . . ?
O5_1 K_1 N2_1 121.13(13) . . ?
O2_1 K_1 N2_1 58.83(12) . . ?
N1_1 K_1 N2_1 178.42(13) . . ?
C1_1 N1_1 C7_1 111.3(5) . . ?
C1_1 N1_1 C13_1 111.4(5) . . ?
C7_1 N1_1 C13_1 108.7(5) . . ?
C1_1 N1_1 K_1 104.8(3) . . ?
C7_1 N1_1 K_1 110.0(4) . . ?
C13_1 N1_1 K_1 110.7(4) . . ?
C18_1 N2_1 C12_1 110.7(5) . . ?
C18_1 N2_1 C6_1 111.9(5) . . ?
C12_1 N2_1 C6_1 109.4(5) . . ?
C18_1 N2_1 K_1 106.4(3) . . ?
C12_1 N2_1 K_1 108.7(4) . . ?
C6_1 N2_1 K_1 109.6(3) . . ?
N1_1 C1_1 C2_1 114.5(5) . . ?
N1_1 C1_1 H1A_1 108.6 . . ?
C2_1 C1_1 H1A_1 108.6 . . ?
N1_1 C1_1 H1B_1 108.6 . . ?
C2_1 C1_1 H1B_1 108.6 . . ?
H1A_1 C1_1 H1B_1 107.6 . . ?
O1_1 C2_1 C1_1 109.0(5) . . ?
O1_1 C2_1 H2A_1 109.9 . . ?
C1_1 C2_1 H2A_1 109.9 . . ?
O1_1 C2_1 H2B_1 109.9 . . ?
C1_1 C2_1 H2B_1 109.9 . . ?
H2A_1 C2_1 H2B_1 108.3 . . ?
C2_1 O1_1 C3_1 111.8(4) . . ?
C2_1 O1_1 K_1 113.5(3) . . ?
C3_1 O1_1 K_1 112.6(3) . . ?
O1_1 C3_1 C4_1 108.5(5) . . ?
O1_1 C3_1 H3A_1 110.0 . . ?
C4_1 C3_1 H3A_1 110.0 . . ?
O1_1 C3_1 H3B_1 110.0 . . ?
C4_1 C3_1 H3B_1 110.0 . . ?
H3A_1 C3_1 H3B_1 108.4 . . ?
O2_1 C4_1 C3_1 108.3(5) . . ?
O2_1 C4_1 H4A_1 110.0 . . ?
C3_1 C4_1 H4A_1 110.0 . . ?
O2_1 C4_1 H4B_1 110.0 . . ?
C3_1 C4_1 H4B_1 110.0 . . ?
H4A_1 C4_1 H4B_1 108.4 . . ?
C4_1 O2_1 C5_1 112.5(4) . . ?
C4_1 O2_1 K_1 112.6(3) . . ?
C5_1 O2_1 K_1 113.0(3) . . ?
O2_1 C5_1 C6_1 108.5(5) . . ?
O2_1 C5_1 H5A_1 110.0 . . ?
C6_1 C5_1 H5A_1 110.0 . . ?
O2_1 C5_1 H5B_1 110.0 . . ?
C6_1 C5_1 H5B_1 110.0 . . ?
H5A_1 C5_1 H5B_1 108.4 . . ?
N2_1 C6_1 C5_1 113.7(5) . . ?
N2_1 C6_1 H6A_1 108.8 . . ?
C5_1 C6_1 H6A_1 108.8 . . ?
N2_1 C6_1 H6B_1 108.8 . . ?
C5_1 C6_1 H6B_1 108.8 . . ?
H6A_1 C6_1 H6B_1 107.7 . . ?
N1_1 C7_1 C8_1 113.9(5) . . ?
N1_1 C7_1 H7A_1 108.8 . . ?
C8_1 C7_1 H7A_1 108.8 . . ?
N1_1 C7_1 H7B_1 108.8 . . ?
C8_1 C7_1 H7B_1 108.8 . . ?
H7A_1 C7_1 H7B_1 107.7 . . ?
O3_1 C8_1 C7_1 108.7(6) . . ?
O3_1 C8_1 H8A_1 109.9 . . ?
C7_1 C8_1 H8A_1 109.9 . . ?
O3_1 C8_1 H8B_1 109.9 . . ?
C7_1 C8_1 H8B_1 109.9 . . ?
H8A_1 C8_1 H8B_1 108.3 . . ?
C9_1 O3_1 C8_1 114.7(6) . . ?
C9_1 O3_1 K_1 116.0(5) . . ?
C8_1 O3_1 K_1 115.8(4) . . ?
O3_1 C9_1 C10_1 111.3(7) . . ?
O3_1 C9_1 H9A_1 109.4 . . ?
C10_1 C9_1 H9A_1 109.4 . . ?
O3_1 C9_1 H9B_1 109.4 . . ?
C10_1 C9_1 H9B_1 109.4 . . ?
H9A_1 C9_1 H9B_1 108.0 . . ?
O4_1 C10_1 C9_1 108.9(6) . . ?
O4_1 C10_1 H10A_1 109.9 . . ?
C9_1 C10_1 H10A_1 109.9 . . ?
O4_1 C10_1 H10B_1 109.9 . . ?
C9_1 C10_1 H10B_1 109.9 . . ?
H10A_1 C10_1 H10B_1 108.3 . . ?
C10_1 O4_1 C11_1 111.8(5) . . ?
C10_1 O4_1 K_1 116.9(4) . . ?
C11_1 O4_1 K_1 119.9(4) . . ?
O4_1 C11_1 C12_1 110.3(5) . . ?
O4_1 C11_1 H11A_1 109.6 . . ?
C12_1 C11_1 H11A_1 109.6 . . ?
O4_1 C11_1 H11B_1 109.6 . . ?
C12_1 C11_1 H11B_1 109.6 . . ?
H11A_1 C11_1 H11B_1 108.1 . . ?
N2_1 C12_1 C11_1 113.9(5) . . ?
N2_1 C12_1 H12A_1 108.8 . . ?
C11_1 C12_1 H12A_1 108.8 . . ?
N2_1 C12_1 H12B_1 108.8 . . ?
C11_1 C12_1 H12B_1 108.8 . . ?
H12A_1 C12_1 H12B_1 107.7 . . ?
N1_1 C13_1 C14_1 113.0(5) . . ?
N1_1 C13_1 H13A_1 109.0 . . ?
C14_1 C13_1 H13A_1 109.0 . . ?
N1_1 C13_1 H13B_1 109.0 . . ?
C14_1 C13_1 H13B_1 109.0 . . ?
H13A_1 C13_1 H13B_1 107.8 . . ?
O5_1 C14_1 C13_1 108.7(5) . . ?
O5_1 C14_1 H14A_1 110.0 . . ?
C13_1 C14_1 H14A_1 110.0 . . ?
O5_1 C14_1 H14B_1 110.0 . . ?
C13_1 C14_1 H14B_1 110.0 . . ?
H14A_1 C14_1 H14B_1 108.3 . . ?
C15_1 O5_1 C14_1 112.3(4) . . ?
C15_1 O5_1 K_1 112.2(3) . . ?
C14_1 O5_1 K_1 114.3(3) . . ?
O5_1 C15_1 C16_1 110.3(5) . . ?
O5_1 C15_1 H15A_1 109.6 . . ?
C16_1 C15_1 H15A_1 109.6 . . ?
O5_1 C15_1 H15B_1 109.6 . . ?
C16_1 C15_1 H15B_1 109.6 . . ?
H15A_1 C15_1 H15B_1 108.1 . . ?
O6_1 C16_1 C15_1 108.2(5) . . ?
O6_1 C16_1 H16A_1 110.0 . . ?
C15_1 C16_1 H16A_1 110.0 . . ?
O6_1 C16_1 H16B_1 110.0 . . ?
C15_1 C16_1 H16B_1 110.0 . . ?
H16A_1 C16_1 H16B_1 108.4 . . ?
C16_1 O6_1 C17_1 112.1(4) . . ?
C16_1 O6_1 K_1 113.5(3) . . ?
C17_1 O6_1 K_1 115.5(3) . . ?
O6_1 C17_1 C18_1 109.1(5) . . ?
O6_1 C17_1 H17A_1 109.9 . . ?
C18_1 C17_1 H17A_1 109.9 . . ?
O6_1 C17_1 H17B_1 109.9 . . ?
C18_1 C17_1 H17B_1 109.9 . . ?
H17A_1 C17_1 H17B_1 108.3 . . ?
N2_1 C18_1 C17_1 113.0(5) . . ?
N2_1 C18_1 H18A_1 109.0 . . ?
C17_1 C18_1 H18A_1 109.0 . . ?
N2_1 C18_1 H18B_1 109.0 . . ?
C17_1 C18_1 H18B_1 109.0 . . ?
H18A_1 C18_1 H18B_1 107.8 . . ?
O5_2 K_2 O2_2 137.01(13) . . ?
O5_2 K_2 O3_2 96.70(16) . . ?
O2_2 K_2 O3_2 121.65(15) . . ?
O5_2 K_2 O1_2 97.21(13) . . ?
O2_2 K_2 O1_2 59.73(12) . . ?
O3_2 K_2 O1_2 100.79(17) . . ?
O5_2 K_2 O4_2 118.64(15) . . ?
O2_2 K_2 O4_2 99.10(15) . . ?
O3_2 K_2 O4_2 58.40(19) . . ?
O1_2 K_2 O4_2 138.99(14) . . ?
O5_2 K_2 O6_2 58.94(12) . . ?
O2_2 K_2 O6_2 99.39(11) . . ?
O3_2 K_2 O6_2 133.24(15) . . ?
O1_2 K_2 O6_2 120.09(13) . . ?
O4_2 K_2 O6_2 96.51(12) . . ?
O5_2 K_2 N1_2 60.85(16) . . ?
O2_2 K_2 N1_2 118.81(15) . . ?
O3_2 K_2 N1_2 61.6(2) . . ?
O1_2 K_2 N1_2 60.08(15) . . ?
O4_2 K_2 N1_2 119.38(19) . . ?
O6_2 K_2 N1_2 119.14(16) . . ?
O5_2 K_2 N2_2 119.38(13) . . ?
O2_2 K_2 N2_2 61.60(13) . . ?
O3_2 K_2 N2_2 117.67(18) . . ?
O1_2 K_2 N2_2 120.45(14) . . ?
O4_2 K_2 N2_2 59.84(15) . . ?
O6_2 K_2 N2_2 61.21(12) . . ?
N1_2 K_2 N2_2 179.22(19) . . ?
C1_2 N1_2 C13_2 108.5(7) . . ?
C1_2 N1_2 C7_2 112.6(8) . . ?
C13_2 N1_2 C7_2 109.6(7) . . ?
C1_2 N1_2 K_2 110.7(4) . . ?
C13_2 N1_2 K_2 109.3(4) . . ?
C7_2 N1_2 K_2 106.0(5) . . ?
C12_2 N2_2 C18_2 109.0(5) . . ?
C12_2 N2_2 C6_2 110.2(5) . . ?
C18_2 N2_2 C6_2 110.3(5) . . ?
C12_2 N2_2 K_2 110.8(4) . . ?
C18_2 N2_2 K_2 109.2(3) . . ?
C6_2 N2_2 K_2 107.4(3) . . ?
N1_2 C1_2 C2_2 113.6(8) . . ?
N1_2 C1_2 H1A_2 108.9 . . ?
C2_2 C1_2 H1A_2 108.9 . . ?
N1_2 C1_2 H1B_2 108.9 . . ?
C2_2 C1_2 H1B_2 108.9 . . ?
H1A_2 C1_2 H1B_2 107.7 . . ?
O1_2 C2_2 C1_2 108.7(6) . . ?
O1_2 C2_2 H2A_2 109.9 . . ?
C1_2 C2_2 H2A_2 109.9 . . ?
O1_2 C2_2 H2B_2 109.9 . . ?
C1_2 C2_2 H2B_2 109.9 . . ?
H2A_2 C2_2 H2B_2 108.3 . . ?
C3_2 O1_2 C2_2 110.3(5) . . ?
C3_2 O1_2 K_2 112.8(4) . . ?
C2_2 O1_2 K_2 117.3(4) . . ?
O1_2 C3_2 C4_2 109.6(5) . . ?
O1_2 C3_2 H3A_2 109.7 . . ?
C4_2 C3_2 H3A_2 109.7 . . ?
O1_2 C3_2 H3B_2 109.7 . . ?
C4_2 C3_2 H3B_2 109.7 . . ?
H3A_2 C3_2 H3B_2 108.2 . . ?
O2_2 C4_2 C3_2 109.3(5) . . ?
O2_2 C4_2 H4A_2 109.8 . . ?
C3_2 C4_2 H4A_2 109.8 . . ?
O2_2 C4_2 H4B_2 109.8 . . ?
C3_2 C4_2 H4B_2 109.8 . . ?
H4A_2 C4_2 H4B_2 108.3 . . ?
C5_2 O2_2 C4_2 110.6(5) . . ?
C5_2 O2_2 K_2 114.9(3) . . ?
C4_2 O2_2 K_2 116.5(3) . . ?
O2_2 C5_2 C6_2 108.3(5) . . ?
O2_2 C5_2 H5A_2 110.0 . . ?
C6_2 C5_2 H5A_2 110.0 . . ?
O2_2 C5_2 H5B_2 110.0 . . ?
C6_2 C5_2 H5B_2 110.0 . . ?
H5A_2 C5_2 H5B_2 108.4 . . ?
N2_2 C6_2 C5_2 114.6(5) . . ?
N2_2 C6_2 H6A_2 108.6 . . ?
C5_2 C6_2 H6A_2 108.6 . . ?
N2_2 C6_2 H6B_2 108.6 . . ?
C5_2 C6_2 H6B_2 108.6 . . ?
H6A_2 C6_2 H6B_2 107.6 . . ?
N1_2 C7_2 C8_2 114.3(7) . . ?
N1_2 C7_2 H7A_2 108.7 . . ?
C8_2 C7_2 H7A_2 108.7 . . ?
N1_2 C7_2 H7B_2 108.7 . . ?
C8_2 C7_2 H7B_2 108.7 . . ?
H7A_2 C7_2 H7B_2 107.6 . . ?
O3_2 C8_2 C7_2 112.3(9) . . ?
O3_2 C8_2 H8A_2 109.2 . . ?
C7_2 C8_2 H8A_2 109.2 . . ?
O3_2 C8_2 H8B_2 109.2 . . ?
C7_2 C8_2 H8B_2 109.2 . . ?
H8A_2 C8_2 H8B_2 107.9 . . ?
C8_2 O3_2 C9_2 113.4(9) . . ?
C8_2 O3_2 K_2 116.9(6) . . ?
C9_2 O3_2 K_2 115.2(4) . . ?
C10_2 C9_2 O3_2 108.5(7) . . ?
C10_2 C9_2 H9A_2 110.0 . . ?
O3_2 C9_2 H9A_2 110.0 . . ?
C10_2 C9_2 H9B_2 110.0 . . ?
O3_2 C9_2 H9B_2 110.0 . . ?
H9A_2 C9_2 H9B_2 108.4 . . ?
O4_2 C10_2 C9_2 111.8(8) . . ?
O4_2 C10_2 H10A_2 109.3 . . ?
C9_2 C10_2 H10A_2 109.3 . . ?
O4_2 C10_2 H10B_2 109.3 . . ?
C9_2 C10_2 H10B_2 109.3 . . ?
H10A_2 C10_2 H10B_2 107.9 . . ?
C10_2 O4_2 C11_2 112.1(7) . . ?
C10_2 O4_2 K_2 116.2(5) . . ?
C11_2 O4_2 K_2 116.0(4) . . ?
O4_2 C11_2 C12_2 108.8(7) . . ?
O4_2 C11_2 H11A_2 109.9 . . ?
C12_2 C11_2 H11A_2 109.9 . . ?
O4_2 C11_2 H11B_2 109.9 . . ?
C12_2 C11_2 H11B_2 109.9 . . ?
H11A_2 C11_2 H11B_2 108.3 . . ?
N2_2 C12_2 C11_2 115.7(6) . . ?
N2_2 C12_2 H12A_2 108.3 . . ?
C11_2 C12_2 H12A_2 108.3 . . ?
N2_2 C12_2 H12B_2 108.3 . . ?
C11_2 C12_2 H12B_2 108.3 . . ?
H12A_2 C12_2 H12B_2 107.4 . . ?
N1_2 C13_2 C14_2 113.9(6) . . ?
N1_2 C13_2 H13A_2 108.8 . . ?
C14_2 C13_2 H13A_2 108.8 . . ?
N1_2 C13_2 H13B_2 108.8 . . ?
C14_2 C13_2 H13B_2 108.8 . . ?
H13A_2 C13_2 H13B_2 107.7 . . ?
O5_2 C14_2 C13_2 110.2(6) . . ?
O5_2 C14_2 H14A_2 109.6 . . ?
C13_2 C14_2 H14A_2 109.6 . . ?
O5_2 C14_2 H14B_2 109.6 . . ?
C13_2 C14_2 H14B_2 109.6 . . ?
H14A_2 C14_2 H14B_2 108.1 . . ?
C15_2 O5_2 C14_2 112.3(5) . . ?
C15_2 O5_2 K_2 118.2(3) . . ?
C14_2 O5_2 K_2 118.4(4) . . ?
O5_2 C15_2 C16_2 110.1(5) . . ?
O5_2 C15_2 H15A_2 109.6 . . ?
C16_2 C15_2 H15A_2 109.6 . . ?
O5_2 C15_2 H15B_2 109.6 . . ?
C16_2 C15_2 H15B_2 109.6 . . ?
H15A_2 C15_2 H15B_2 108.2 . . ?
O6_2 C16_2 C15_2 108.5(5) . . ?
O6_2 C16_2 H16A_2 110.0 . . ?
C15_2 C16_2 H16A_2 110.0 . . ?
O6_2 C16_2 H16B_2 110.0 . . ?
C15_2 C16_2 H16B_2 110.0 . . ?
H16A_2 C16_2 H16B_2 108.4 . . ?
C16_2 O6_2 C17_2 110.7(4) . . ?
C16_2 O6_2 K_2 114.0(3) . . ?
C17_2 O6_2 K_2 112.7(3) . . ?
O6_2 C17_2 C18_2 110.3(5) . . ?
O6_2 C17_2 H17A_2 109.6 . . ?
C18_2 C17_2 H17A_2 109.6 . . ?
O6_2 C17_2 H17B_2 109.6 . . ?
C18_2 C17_2 H17B_2 109.6 . . ?
H17A_2 C17_2 H17B_2 108.1 . . ?
N2_2 C18_2 C17_2 113.8(5) . . ?
N2_2 C18_2 H18A_2 108.8 . . ?
C17_2 C18_2 H18A_2 108.8 . . ?
N2_2 C18_2 H18B_2 108.8 . . ?
C17_2 C18_2 H18B_2 108.8 . . ?
H18A_2 C18_2 H18B_2 107.7 . . ?
O2_3 K_3 O5_3 130.52(16) . . ?
O2_3 K_3 O1_3 62.6(2) . . ?
O5_3 K_3 O1_3 93.14(17) . . ?
O2_3 K_3 O4_3 96.32(15) . . ?
O5_3 K_3 O4_3 128.18(13) . . ?
O1_3 K_3 O4_3 132.68(15) . . ?
O2_3 K_3 O3_3 120.46(18) . . ?
O5_3 K_3 O3_3 102.13(15) . . ?
O1_3 K_3 O3_3 93.15(16) . . ?
O4_3 K_3 O3_3 59.95(13) . . ?
O2_3 K_3 O6_3 92.11(18) . . ?
O5_3 K_3 O6_3 60.46(14) . . ?
O1_3 K_3 O6_3 118.04(15) . . ?
O4_3 K_3 O6_3 103.68(12) . . ?
O3_3 K_3 O6_3 143.51(14) . . ?
O2_3 K_3 N2_3 60.75(19) . . ?
O5_3 K_3 N2_3 118.64(16) . . ?
O1_3 K_3 N2_3 123.00(19) . . ?
O4_3 K_3 N2_3 61.12(12) . . ?
O3_3 K_3 N2_3 120.72(14) . . ?
O6_3 K_3 N2_3 58.96(14) . . ?
O2_3 K_3 N1_3 121.6(2) . . ?
O5_3 K_3 N1_3 59.2(2) . . ?
O1_3 K_3 N1_3 59.2(2) . . ?
O4_3 K_3 N1_3 118.72(14) . . ?
O3_3 K_3 N1_3 59.50(16) . . ?
O6_3 K_3 N1_3 119.13(19) . . ?
N2_3 K_3 N1_3 177.4(2) . . ?
O2_3 K_3 C4_3 22.0(2) . . ?
O5_3 K_3 C4_3 114.3(2) . . ?
O1_3 K_3 C4_3 42.5(3) . . ?
O4_3 K_3 C4_3 116.3(2) . . ?
O3_3 K_3 C4_3 120.7(3) . . ?
O6_3 K_3 C4_3 95.7(3) . . ?
N2_3 K_3 C4_3 80.6(3) . . ?
N1_3 K_3 C4_3 101.5(3) . . ?
C1_3 N1_3 C7_3 109.4(7) . . ?
C1_3 N1_3 C13_3 111.5(8) . . ?
C7_3 N1_3 C13_3 112.3(7) . . ?
C1_3 N1_3 K_3 108.1(5) . . ?
C7_3 N1_3 K_3 108.6(5) . . ?
C13_3 N1_3 K_3 106.7(5) . . ?
C18_3 N2_3 C6_3 109.6(6) . . ?
C18_3 N2_3 C12_3 110.5(6) . . ?
C6_3 N2_3 C12_3 109.8(6) . . ?
C18_3 N2_3 K_3 112.1(4) . . ?
C6_3 N2_3 K_3 107.0(4) . . ?
C12_3 N2_3 K_3 107.8(3) . . ?
N1_3 C1_3 C2_3 114.8(9) . . ?
N1_3 C1_3 H1A_3 108.6 . . ?
C2_3 C1_3 H1A_3 108.6 . . ?
N1_3 C1_3 H1B_3 108.6 . . ?
C2_3 C1_3 H1B_3 108.6 . . ?
H1A_3 C1_3 H1B_3 107.5 . . ?
C1_3 C2_3 O1_3 110.0(8) . . ?
C1_3 C2_3 H2A_3 109.7 . . ?
O1_3 C2_3 H2A_3 109.7 . . ?
C1_3 C2_3 H2B_3 109.7 . . ?
O1_3 C2_3 H2B_3 109.7 . . ?
H2A_3 C2_3 H2B_3 108.2 . . ?
C3_3 O1_3 C2_3 116.4(9) . . ?
C3_3 O1_3 K_3 111.8(6) . . ?
C2_3 O1_3 K_3 118.8(5) . . ?
O1_3 C3_3 C4_3 110.6(10) . . ?
O1_3 C3_3 H3A_3 109.5 . . ?
C4_3 C3_3 H3A_3 109.5 . . ?
O1_3 C3_3 H3B_3 109.5 . . ?
C4_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 108.1 . . ?
O2_3 C4_3 C3_3 108.8(11) . . ?
O2_3 C4_3 K_3 47.1(4) . . ?
C3_3 C4_3 K_3 78.2(6) . . ?
O2_3 C4_3 H4A_3 109.9 . . ?
C3_3 C4_3 H4A_3 109.9 . . ?
K_3 C4_3 H4A_3 88.6 . . ?
O2_3 C4_3 H4B_3 109.9 . . ?
C3_3 C4_3 H4B_3 109.9 . . ?
K_3 C4_3 H4B_3 156.2 . . ?
H4A_3 C4_3 H4B_3 108.3 . . ?
C5_3 O2_3 C4_3 111.3(9) . . ?
C5_3 O2_3 K_3 116.6(5) . . ?
C4_3 O2_3 K_3 110.9(6) . . ?
O2_3 C5_3 C6_3 107.6(7) . . ?
O2_3 C5_3 H5A_3 110.2 . . ?
C6_3 C5_3 H5A_3 110.2 . . ?
O2_3 C5_3 H5B_3 110.2 . . ?
C6_3 C5_3 H5B_3 110.2 . . ?
H5A_3 C5_3 H5B_3 108.5 . . ?
N2_3 C6_3 C5_3 113.4(6) . . ?
N2_3 C6_3 H6A_3 108.9 . . ?
C5_3 C6_3 H6A_3 108.9 . . ?
N2_3 C6_3 H6B_3 108.9 . . ?
C5_3 C6_3 H6B_3 108.9 . . ?
H6A_3 C6_3 H6B_3 107.7 . . ?
N1_3 C7_3 C8_3 114.5(6) . . ?
N1_3 C7_3 H7A_3 108.6 . . ?
C8_3 C7_3 H7A_3 108.6 . . ?
N1_3 C7_3 H7B_3 108.6 . . ?
C8_3 C7_3 H7B_3 108.6 . . ?
H7A_3 C7_3 H7B_3 107.6 . . ?
O3_3 C8_3 C7_3 108.6(7) . . ?
O3_3 C8_3 H8A_3 110.0 . . ?
C7_3 C8_3 H8A_3 110.0 . . ?
O3_3 C8_3 H8B_3 110.0 . . ?
C7_3 C8_3 H8B_3 110.0 . . ?
H8A_3 C8_3 H8B_3 108.4 . . ?
C9_3 O3_3 C8_3 111.5(5) . . ?
C9_3 O3_3 K_3 114.7(4) . . ?
C8_3 O3_3 K_3 116.8(4) . . ?
O3_3 C9_3 C10_3 109.5(6) . . ?
O3_3 C9_3 H9A_3 109.8 . . ?
C10_3 C9_3 H9A_3 109.8 . . ?
O3_3 C9_3 H9B_3 109.8 . . ?
C10_3 C9_3 H9B_3 109.8 . . ?
H9A_3 C9_3 H9B_3 108.2 . . ?
O4_3 C10_3 C9_3 109.9(5) . . ?
O4_3 C10_3 H10A_3 109.7 . . ?
C9_3 C10_3 H10A_3 109.7 . . ?
O4_3 C10_3 H10B_3 109.7 . . ?
C9_3 C10_3 H10B_3 109.7 . . ?
H10A_3 C10_3 H10B_3 108.2 . . ?
C11_3 O4_3 C10_3 111.5(5) . . ?
C11_3 O4_3 K_3 117.0(3) . . ?
C10_3 O4_3 K_3 113.3(3) . . ?
O4_3 C11_3 C12_3 110.5(5) . . ?
O4_3 C11_3 H11A_3 109.5 . . ?
C12_3 C11_3 H11A_3 109.5 . . ?
O4_3 C11_3 H11B_3 109.5 . . ?
C12_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 108.1 . . ?
N2_3 C12_3 C11_3 114.6(6) . . ?
N2_3 C12_3 H12A_3 108.6 . . ?
C11_3 C12_3 H12A_3 108.6 . . ?
N2_3 C12_3 H12B_3 108.6 . . ?
C11_3 C12_3 H12B_3 108.6 . . ?
H12A_3 C12_3 H12B_3 107.6 . . ?
C14_3 C13_3 N1_3 112.8(7) . . ?
C14_3 C13_3 H13A_3 109.0 . . ?
N1_3 C13_3 H13A_3 109.0 . . ?
C14_3 C13_3 H13B_3 109.0 . . ?
N1_3 C13_3 H13B_3 109.0 . . ?
H13A_3 C13_3 H13B_3 107.8 . . ?
O5_3 C14_3 C13_3 110.8(6) . . ?
O5_3 C14_3 H14A_3 109.5 . . ?
C13_3 C14_3 H14A_3 109.5 . . ?
O5_3 C14_3 H14B_3 109.5 . . ?
C13_3 C14_3 H14B_3 109.5 . . ?
H14A_3 C14_3 H14B_3 108.1 . . ?
C14_3 O5_3 C15_3 110.6(6) . . ?
C14_3 O5_3 K_3 121.9(5) . . ?
C15_3 O5_3 K_3 112.4(4) . . ?
O5_3 C15_3 C16_3 110.5(5) . . ?
O5_3 C15_3 H15A_3 109.5 . . ?
C16_3 C15_3 H15A_3 109.5 . . ?
O5_3 C15_3 H15B_3 109.5 . . ?
C16_3 C15_3 H15B_3 109.5 . . ?
H15A_3 C15_3 H15B_3 108.1 . . ?
O6_3 C16_3 C15_3 108.9(6) . . ?
O6_3 C16_3 H16A_3 109.9 . . ?
C15_3 C16_3 H16A_3 109.9 . . ?
O6_3 C16_3 H16B_3 109.9 . . ?
C15_3 C16_3 H16B_3 109.9 . . ?
H16A_3 C16_3 H16B_3 108.3 . . ?
C16_3 O6_3 C17_3 111.7(6) . . ?
C16_3 O6_3 K_3 113.5(4) . . ?
C17_3 O6_3 K_3 113.7(4) . . ?
O6_3 C17_3 C18_3 109.9(6) . . ?
O6_3 C17_3 H17A_3 109.7 . . ?
C18_3 C17_3 H17A_3 109.7 . . ?
O6_3 C17_3 H17B_3 109.7 . . ?
C18_3 C17_3 H17B_3 109.7 . . ?
H17A_3 C17_3 H17B_3 108.2 . . ?
N2_3 C18_3 C17_3 114.1(6) . . ?
N2_3 C18_3 H18A_3 108.7 . . ?
C17_3 C18_3 H18A_3 108.7 . . ?
N2_3 C18_3 H18B_3 108.7 . . ?
C17_3 C18_3 H18B_3 108.7 . . ?
H18A_3 C18_3 H18B_3 107.6 . . ?
C2_4 C1_4 C6_4 116.9(7) . . ?
C2_4 C1_4 C7_4 121.3(8) . . ?
C6_4 C1_4 C7_4 121.7(9) . . ?
C3_4 C2_4 C1_4 120.2(6) . . ?
C3_4 C2_4 H2_4 119.9 . . ?
C1_4 C2_4 H2_4 119.9 . . ?
C4_4 C3_4 C2_4 122.2(7) . . ?
C4_4 C3_4 H3_4 118.9 . . ?
C2_4 C3_4 H3_4 118.9 . . ?
C5_4 C4_4 C3_4 118.5(7) . . ?
C5_4 C4_4 H4_4 120.8 . . ?
C3_4 C4_4 H4_4 120.8 . . ?
C4_4 C5_4 C6_4 121.6(6) . . ?
C4_4 C5_4 H5_4 119.2 . . ?
C6_4 C5_4 H5_4 119.2 . . ?
C5_4 C6_4 C1_4 120.6(7) . . ?
C5_4 C6_4 H6_4 119.7 . . ?
C1_4 C6_4 H6_4 119.7 . . ?
C1_4 C7_4 H7A_4 109.5 . . ?
C1_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C1_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C1_5 N1_5 H1A_5 109.5 . . ?
C1_5 N1_5 H1B_5 109.5 . . ?
H1A_5 N1_5 H1B_5 109.5 . . ?
C1_5 N1_5 H1C_5 109.5 . . ?
H1A_5 N1_5 H1C_5 109.5 . . ?
H1B_5 N1_5 H1C_5 109.5 . . ?
N1_5 C1_5 C2_5 101.8(11) . . ?
N1_5 C1_5 H1D_5 111.4 . . ?
C2_5 C1_5 H1D_5 111.4 . . ?
N1_5 C1_5 H1E_5 111.4 . . ?
C2_5 C1_5 H1E_5 111.4 . . ?
H1D_5 C1_5 H1E_5 109.3 . . ?
N2_5 C2_5 C1_5 104.8(12) . . ?
N2_5 C2_5 H2A_5 110.8 . . ?
C1_5 C2_5 H2A_5 110.8 . . ?
N2_5 C2_5 H2B_5 110.8 . . ?
C1_5 C2_5 H2B_5 110.8 . . ?
H2A_5 C2_5 H2B_5 108.9 . . ?
C2_5 N2_5 H2C_5 109.5 . . ?
C2_5 N2_5 H2D_5 109.5 . . ?
H2C_5 N2_5 H2D_5 109.5 . . ?
C2_5 N2_5 H2E_5 109.5 . . ?
H2C_5 N2_5 H2E_5 109.5 . . ?
H2D_5 N2_5 H2E_5 109.5 . . ?

_refine_diff_density_max         1.084
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.086

_shelxl_version_number           2013-4


_chemical_properties_physical    Air-sensitive
