# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_FSG-270
_database_code_depnum_ccdc_archive 'CCDC 1566679'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'2(C27 H36 Cu N2 Si9), 3(C18 H36 K N2 O6), 26(H3 N), 3 (K)'
_chemical_formula_sum            'C108 H258 Cu2 K6 N36 O18 Si18'

_chemical_formula_weight         3216.79

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   17.1066(3)
_cell_length_b                   18.1573(3)
_cell_length_c                   30.8056(5)
_cell_angle_alpha                87.0760(10)
_cell_angle_beta                 81.339(2)
_cell_angle_gamma                65.383(2)
_cell_volume                     8598.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    57166
_cell_measurement_theta_min      2.6314
_cell_measurement_theta_max      30.5291

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             3452
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 

 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Xcalibur 3'
_diffrn_measurement_method       'ω and π scans'
_diffrn_detector_area_resol_mean 16.0238
_diffrn_reflns_number            238718
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.636
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             33153
_reflns_number_gt                20085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_cell_refinement       
; 
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_data_reduction        
; 
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'DIAMOND 3.2k'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33153
_refine_ls_number_parameters     1709
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.931
_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
Si1 Si 0.41446(6) 0.79391(5) 0.18401(3) 0.0270(2) Uani 1 1 d . . . . .
Si2 Si 0.30508(5) 0.90916(5) 0.22624(3) 0.02438(19) Uani 1 1 d . . . . .
Si3 Si 0.47360(5) 0.87710(5) 0.21570(3) 0.0260(2) Uani 1 1 d . . . . .
Si4 Si 0.50223(5) 0.72739(5) 0.24105(3) 0.0256(2) Uani 1 1 d . . . . .
Si5 Si 0.33791(5) 0.75992(5) 0.25090(3) 0.02437(19) Uani 1 1 d . . . . .
Si6 Si 0.37107(5) 0.95383(5) 0.27750(3) 0.02336(19) Uani 1 1 d . . . . .
Si7 Si 0.50918(5) 0.82788(5) 0.28754(3) 0.02359(19) Uani 1 1 d . . . . .
Si8 Si 0.41552(5) 0.74696(5) 0.31247(3) 0.02307(19) Uani 1 1 d . . . . .
Si9 Si 0.27768(5) 0.87381(5) 0.30200(3) 0.02299(19) Uani 1 1 d . . . . .
Cu1 Cu 0.38505(2) 0.87691(2) 0.34457(2) 0.02388(9) Uani 1 1 d . . . . .
N1 N 0.31695(15) 0.97909(14) 0.42544(8) 0.0221(6) Uani 1 1 d . . . . .
C1 C 0.37686(17) 0.90996(16) 0.40409(10) 0.0199(6) Uani 1 1 d . . . . .
N2 N 0.43009(15) 0.87300(14) 0.43489(8) 0.0213(5) Uani 1 1 d . . . . .
C2 C 0.40430(19) 0.91843(18) 0.47356(10) 0.0277(7) Uani 1 1 d . . . . .
H2 H 0.4319 0.9053 0.4992 0.033 Uiso 1 1 calc R U . . .
C3 C 0.33296(19) 0.98418(18) 0.46751(10) 0.0271(7) Uani 1 1 d . . . . .
H3 H 0.2995 1.0266 0.4883 0.033 Uiso 1 1 calc R U . . .
C101 C 0.23886(18) 1.03393(17) 0.40825(10) 0.0227(7) Uani 1 1 d . . . . .
C102 C 0.16613(19) 1.01517(18) 0.41626(10) 0.0263(7) Uani 1 1 d . . . . .
C103 C 0.0912(2) 1.06890(19) 0.40062(11) 0.0329(8) Uani 1 1 d . . . . .
H103 H 0.0403 1.0590 0.4062 0.039 Uiso 1 1 calc R U . . .
C104 C 0.0887(2) 1.13642(19) 0.37714(11) 0.0346(8) Uani 1 1 d . . . . .
H104 H 0.0326 1.1855 0.3834 0.042 Uiso 1 1 calc R U . . .
C105 C 0.1613(2) 1.15262(18) 0.36952(10) 0.0308(8) Uani 1 1 d . . . . .
H105 H 0.1488 1.2115 0.3697 0.037 Uiso 1 1 calc R U . . .
C106 C 0.23856(19) 1.10222(17) 0.38473(10) 0.0257(7) Uani 1 1 d . . . . .
C107 C 0.1683(2) 0.94126(19) 0.44150(12) 0.0342(8) Uani 1 1 d . . . . .
H107 H 0.2307 0.9027 0.4409 0.041 Uiso 1 1 calc R U . . .
C108 C 0.1232(3) 0.8979(2) 0.42135(12) 0.0527(11) Uani 1 1 d . . . . .
H10C H 0.1446 0.8892 0.3899 0.079 Uiso 1 1 calc R U . . .
H10D H 0.0604 0.9311 0.4256 0.079 Uiso 1 1 calc R U . . .
H10E H 0.1353 0.8456 0.4356 0.079 Uiso 1 1 calc R U . . .
C109 C 0.1292(3) 0.9625(3) 0.48920(12) 0.0651(13) Uani 1 1 d . . . . .
H10F H 0.0705 1.0058 0.4907 0.098 Uiso 1 1 calc R U . . .
H10G H 0.1654 0.9810 0.5035 0.098 Uiso 1 1 calc R U . . .
H10H H 0.1265 0.9146 0.5042 0.098 Uiso 1 1 calc R U . . .
C110 C 0.3172(2) 1.12172(19) 0.37779(11) 0.0334(8) Uani 1 1 d . . . . .
H110 H 0.3703 1.0697 0.3774 0.040 Uiso 1 1 calc R U . . .
C111 C 0.3138(2) 1.1742(2) 0.41626(12) 0.0485(10) Uani 1 1 d . . . . .
H11F H 0.3631 1.1894 0.4108 0.073 Uiso 1 1 calc R U . . .
H11G H 0.3168 1.1434 0.4435 0.073 Uiso 1 1 calc R U . . .
H11H H 0.2594 1.2232 0.4190 0.073 Uiso 1 1 calc R U . . .
C112 C 0.3254(2) 1.1651(2) 0.33484(12) 0.0421(9) Uani 1 1 d . . . . .
H11I H 0.3240 1.1334 0.3104 0.063 Uiso 1 1 calc R U . . .
H11J H 0.3805 1.1709 0.3307 0.063 Uiso 1 1 calc R U . . .
H11K H 0.2770 1.2188 0.3358 0.063 Uiso 1 1 calc R U . . .
C201 C 0.50537(19) 0.79632(17) 0.42797(9) 0.0229(7) Uani 1 1 d . . . . .
C202 C 0.58709(19) 0.79694(18) 0.41789(10) 0.0259(7) Uani 1 1 d . . . . .
C203 C 0.6587(2) 0.7226(2) 0.41366(11) 0.0351(8) Uani 1 1 d . . . . .
H203 H 0.7153 0.7213 0.4071 0.042 Uiso 1 1 calc R U . . .
C204 C 0.6491(2) 0.6506(2) 0.41878(11) 0.0361(8) Uani 1 1 d . . . . .
H204 H 0.6968 0.6044 0.4310 0.043 Uiso 1 1 calc R U . . .
C205 C 0.5675(2) 0.65184(18) 0.42821(11) 0.0352(8) Uani 1 1 d . . . . .
H205 H 0.5617 0.6020 0.4318 0.042 Uiso 1 1 calc R U . . .
C206 C 0.49270(19) 0.72434(18) 0.43269(9) 0.0247(7) Uani 1 1 d . . . . .
C207 C 0.59892(19) 0.87612(19) 0.41177(11) 0.0293(8) Uani 1 1 d . . . . .
H207 H 0.5419 0.9202 0.4067 0.035 Uiso 1 1 calc R U . . .
C208 C 0.6242(2) 0.8984(2) 0.45328(12) 0.0459(9) Uani 1 1 d . . . . .
H20F H 0.6795 0.8555 0.4594 0.069 Uiso 1 1 calc R U . . .
H20G H 0.5789 0.9043 0.4782 0.069 Uiso 1 1 calc R U . . .
H20H H 0.6305 0.9496 0.4488 0.069 Uiso 1 1 calc R U . . .
C209 C 0.6661(2) 0.8720(2) 0.37175(12) 0.0427(9) Uani 1 1 d . . . . .
H20I H 0.6516 0.8538 0.3459 0.064 Uiso 1 1 calc R U . . .
H20J H 0.7240 0.8338 0.3774 0.064 Uiso 1 1 calc R U . . .
H20K H 0.6657 0.9259 0.3664 0.064 Uiso 1 1 calc R U . . .
C210 C 0.4027(2) 0.72618(19) 0.44273(11) 0.0320(8) Uani 1 1 d . . . . .
H210 H 0.3634 0.7726 0.4265 0.038 Uiso 1 1 calc R U . . .
C211 C 0.3963(2) 0.6494(2) 0.42853(12) 0.0420(9) Uani 1 1 d . . . . .
H21F H 0.3352 0.6579 0.4324 0.063 Uiso 1 1 calc R U . . .
H21G H 0.4284 0.6038 0.4466 0.063 Uiso 1 1 calc R U . . .
H21H H 0.4212 0.6372 0.3976 0.063 Uiso 1 1 calc R U . . .
C212 C 0.3686(3) 0.7417(2) 0.49179(12) 0.0564(11) Uani 1 1 d . . . . .
H21I H 0.3713 0.7914 0.5010 0.085 Uiso 1 1 calc R U . . .
H21J H 0.4043 0.6959 0.5086 0.085 Uiso 1 1 calc R U . . .
H21K H 0.3082 0.7479 0.4972 0.085 Uiso 1 1 calc R U . . .
Si10 Si 0.97286(6) 0.47459(5) 0.27261(3) 0.0283(2) Uani 1 1 d . . . . .
Si11 Si 0.98756(6) 0.36902(5) 0.22181(3) 0.0283(2) Uani 1 1 d . . . . .
Si12 Si 0.84062(6) 0.49739(5) 0.24306(3) 0.0274(2) Uani 1 1 d . . . . .
Si13 Si 0.85424(5) 0.47307(5) 0.32742(3) 0.0262(2) Uani 1 1 d . . . . .
Si14 Si 1.00171(5) 0.34367(5) 0.30621(3) 0.0258(2) Uani 1 1 d . . . . .
Si15 Si 0.84601(6) 0.36928(5) 0.21918(3) 0.0260(2) Uani 1 1 d . . . . .
Si16 Si 0.75643(5) 0.44012(5) 0.29178(3) 0.02368(19) Uani 1 1 d . . . . .
Si17 Si 0.86617(5) 0.33535(5) 0.33609(3) 0.0248(2) Uani 1 1 d . . . . .
Si18 Si 0.95605(5) 0.26450(5) 0.26351(3) 0.0249(2) Uani 1 1 d . . . . .
Cu2 Cu 0.80198(2) 0.29629(2) 0.27995(2) 0.02419(9) Uani 1 1 d . . . . .
N3 N 0.76073(15) 0.15108(13) 0.28613(8) 0.0209(6) Uani 1 1 d . . . . .
C4 C 0.73226(18) 0.23332(16) 0.28515(9) 0.0210(7) Uani 1 1 d . . . . .
N4 N 0.64443(15) 0.25957(14) 0.28931(8) 0.0224(6) Uani 1 1 d . . . . .
C5 C 0.61954(19) 0.19557(18) 0.29220(11) 0.0281(7) Uani 1 1 d . . . . .
H5 H 0.5619 0.1993 0.2950 0.034 Uiso 1 1 calc R U . . .
C6 C 0.69240(19) 0.12787(18) 0.29025(10) 0.0273(7) Uani 1 1 d . . . . .
H6 H 0.6967 0.0740 0.2915 0.033 Uiso 1 1 calc R U . . .
C301 C 0.84921(19) 0.09511(17) 0.28951(10) 0.0241(7) Uani 1 1 d . . . . .
C302 C 0.9088(2) 0.06862(17) 0.25163(11) 0.0285(8) Uani 1 1 d . . . . .
C303 C 0.9922(2) 0.01182(18) 0.25717(12) 0.0361(9) Uani 1 1 d . . . . .
H303 H 1.0350 -0.0083 0.2321 0.043 Uiso 1 1 calc R U . . .
C304 C 1.0138(2) -0.01551(18) 0.29794(13) 0.0357(9) Uani 1 1 d . . . . .
H304 H 1.0707 -0.0547 0.3007 0.043 Uiso 1 1 calc R U . . .
C305 C 0.95295(19) 0.01386(18) 0.33491(11) 0.0306(8) Uani 1 1 d . . . . .
H306 H 0.9687 -0.0052 0.3630 0.037 Uiso 1 1 calc R U . . .
C306 C 0.86903(19) 0.07087(17) 0.33183(10) 0.0257(7) Uani 1 1 d . . . . .
C307 C 0.8841(2) 0.0971(2) 0.20671(11) 0.0373(8) Uani 1 1 d . . . . .
H307 H 0.8380 0.1537 0.2105 0.045 Uiso 1 1 calc R U . . .
C308 C 0.8442(3) 0.0466(3) 0.18889(14) 0.0634(12) Uani 1 1 d . . . . .
H30F H 0.8223 0.0701 0.1615 0.095 Uiso 1 1 calc R U . . .
H30G H 0.7961 0.0459 0.2105 0.095 Uiso 1 1 calc R U . . .
H30H H 0.8883 -0.0089 0.1832 0.095 Uiso 1 1 calc R U . . .
C309 C 0.9577(3) 0.1005(3) 0.17393(13) 0.0635(12) Uani 1 1 d . . . . .
H30I H 1.0019 0.0454 0.1671 0.095 Uiso 1 1 calc R U . . .
H30J H 0.9837 0.1321 0.1864 0.095 Uiso 1 1 calc R U . . .
H30K H 0.9354 0.1262 0.1470 0.095 Uiso 1 1 calc R U . . .
C310 C 0.80403(19) 0.10517(18) 0.37266(10) 0.0297(8) Uani 1 1 d . . . . .
H310 H 0.7492 0.1457 0.3629 0.036 Uiso 1 1 calc R U . . .
C311 C 0.7820(2) 0.0412(2) 0.39851(13) 0.0505(10) Uani 1 1 d . . . . .
H31F H 0.7636 0.0123 0.3791 0.076 Uiso 1 1 calc R U . . .
H31G H 0.7349 0.0672 0.4225 0.076 Uiso 1 1 calc R U . . .
H31H H 0.8334 0.0027 0.4106 0.076 Uiso 1 1 calc R U . . .
C312 C 0.8344(2) 0.1496(2) 0.40207(11) 0.0414(9) Uani 1 1 d . . . . .
H31I H 0.8445 0.1932 0.3856 0.062 Uiso 1 1 calc R U . . .
H31J H 0.8886 0.1116 0.4121 0.062 Uiso 1 1 calc R U . . .
H31K H 0.7899 0.1727 0.4276 0.062 Uiso 1 1 calc R U . . .
C401 C 0.58449(18) 0.34451(17) 0.29042(10) 0.0230(7) Uani 1 1 d . . . . .
C402 C 0.54388(19) 0.37643(18) 0.25352(11) 0.0279(7) Uani 1 1 d . . . . .
C403 C 0.49008(19) 0.45874(19) 0.25419(12) 0.0342(8) Uani 1 1 d . . . . .
H403 H 0.4382 0.4742 0.2387 0.041 Uiso 1 1 calc R U . . .
C404 C 0.47818(19) 0.50633(19) 0.29026(12) 0.0344(8) Uani 1 1 d . . . . .
H404 H 0.4419 0.5627 0.2902 0.041 Uiso 1 1 calc R U . . .
C405 C 0.51842(19) 0.47280(18) 0.32636(11) 0.0309(8) Uani 1 1 d . . . . .
H405 H 0.5097 0.5067 0.3507 0.037 Uiso 1 1 calc R U . . .
C406 C 0.57143(18) 0.39066(18) 0.32801(10) 0.0259(7) Uani 1 1 d . . . . .
C407 C 0.5581(2) 0.3248(2) 0.21338(12) 0.0404(9) Uani 1 1 d . . . . .
H407 H 0.5934 0.2672 0.2206 0.048 Uiso 1 1 calc R U . . .
C408 C 0.4719(3) 0.3299(3) 0.20161(19) 0.103(2) Uani 1 1 d . . . . .
H40C H 0.4359 0.3859 0.1943 0.155 Uiso 1 1 calc R U . . .
H40D H 0.4412 0.3128 0.2267 0.155 Uiso 1 1 calc R U . . .
H40E H 0.4836 0.2944 0.1763 0.155 Uiso 1 1 calc R U . . .
C409 C 0.6087(3) 0.3474(3) 0.17527(15) 0.0905(17) Uani 1 1 d . . . . .
H40F H 0.6098 0.3192 0.1487 0.136 Uiso 1 1 calc R U . . .
H40G H 0.6682 0.3318 0.1811 0.136 Uiso 1 1 calc R U . . .
H40H H 0.5811 0.4061 0.1710 0.136 Uiso 1 1 calc R U . . .
C410 C 0.6167(2) 0.35239(19) 0.36767(11) 0.0311(8) Uani 1 1 d . . . . .
H410 H 0.6791 0.3186 0.3563 0.037 Uiso 1 1 calc R U . . .
C411 C 0.5798(2) 0.2954(2) 0.39174(11) 0.0362(8) Uani 1 1 d . . . . .
H41C H 0.5748 0.2600 0.3704 0.054 Uiso 1 1 calc R U . . .
H41D H 0.5224 0.3274 0.4080 0.054 Uiso 1 1 calc R U . . .
H41E H 0.6188 0.2623 0.4123 0.054 Uiso 1 1 calc R U . . .
C412 C 0.6153(2) 0.4134(2) 0.40010(12) 0.0460(9) Uani 1 1 d . . . . .
H41F H 0.6415 0.4482 0.3849 0.069 Uiso 1 1 calc R U . . .
H41G H 0.6484 0.3846 0.4237 0.069 Uiso 1 1 calc R U . . .
H41H H 0.5551 0.4468 0.4126 0.069 Uiso 1 1 calc R U . . .
K1 K 0.30195(4) 0.15501(4) 0.02278(2) 0.02441(15) Uani 1 1 d . . . . .
N5 N 0.39530(15) 0.22200(14) -0.04792(8) 0.0271(6) Uani 1 1 d . . . . .
N6 N 0.21003(16) 0.08617(15) 0.09234(8) 0.0290(6) Uani 1 1 d . . . . .
O1 O 0.31421(12) 0.11230(12) -0.06613(7) 0.0258(5) Uani 1 1 d . . . . .
O2 O 0.20171(13) 0.07441(12) -0.00121(7) 0.0264(5) Uani 1 1 d . . . . .
O3 O 0.16716(13) 0.25907(12) 0.08414(7) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.23207(13) 0.32648(12) 0.00848(7) 0.0308(5) Uani 1 1 d . . . . .
O5 O 0.47589(13) 0.13186(12) 0.02620(7) 0.0319(5) Uani 1 1 d . . . . .
O6 O 0.39872(13) 0.04546(12) 0.08307(7) 0.0312(5) Uani 1 1 d . . . . .
C7 C 0.4125(2) 0.1751(2) -0.08839(10) 0.0318(8) Uani 1 1 d . . . . .
H7A H 0.4614 0.1218 -0.0859 0.038 Uiso 1 1 calc R U . . .
H7B H 0.4310 0.2037 -0.1132 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3372(2) 0.1614(2) -0.09874(10) 0.0325(8) Uani 1 1 d . . . . .
H8A H 0.2869 0.2142 -0.1001 0.039 Uiso 1 1 calc R U . . .
H8B H 0.3523 0.1344 -0.1278 0.039 Uiso 1 1 calc R U . . .
C9 C 0.24194(19) 0.09937(19) -0.07617(10) 0.0270(7) Uani 1 1 d . . . . .
H9A H 0.2546 0.0775 -0.1065 0.032 Uiso 1 1 calc R U . . .
H9B H 0.1898 0.1515 -0.0744 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2250(2) 0.04112(18) -0.04446(10) 0.0292(7) Uani 1 1 d . . . . .
H10A H 0.1774 0.0294 -0.0525 0.035 Uiso 1 1 calc R U . . .
H10B H 0.2778 -0.0104 -0.0457 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1870(2) 0.01923(19) 0.03004(11) 0.0324(8) Uani 1 1 d . . . . .
H11A H 0.2422 -0.0286 0.0321 0.039 Uiso 1 1 calc R U . . .
H11B H 0.1455 0.0004 0.0205 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1509(2) 0.0607(2) 0.07385(11) 0.0326(8) Uani 1 1 d . . . . .
H12A H 0.0965 0.1090 0.0710 0.039 Uiso 1 1 calc R U . . .
H12B H 0.1361 0.0235 0.0947 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1605(2) 0.1484(2) 0.12686(11) 0.0374(8) Uani 1 1 d . . . . .
H13A H 0.2015 0.1536 0.1447 0.045 Uiso 1 1 calc R U . . .
H13B H 0.1208 0.1302 0.1465 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1082(2) 0.2302(2) 0.10909(11) 0.0367(9) Uani 1 1 d . . . . .
H14A H 0.0684 0.2258 0.0902 0.044 Uiso 1 1 calc R U . . .
H14B H 0.0730 0.2684 0.1336 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1220(2) 0.33924(19) 0.06918(11) 0.0367(8) Uani 1 1 d . . . . .
H15A H 0.0844 0.3747 0.0942 0.044 Uiso 1 1 calc R U . . .
H15B H 0.0848 0.3390 0.0476 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1865(2) 0.37074(19) 0.04836(11) 0.0362(8) Uani 1 1 d . . . . .
H16A H 0.1563 0.4290 0.0419 0.043 Uiso 1 1 calc R U . . .
H16B H 0.2283 0.3647 0.0688 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2962(2) 0.35383(18) -0.01183(11) 0.0334(8) Uani 1 1 d . . . . .
H17A H 0.3400 0.3444 0.0079 0.040 Uiso 1 1 calc R U . . .
H17B H 0.2683 0.4127 -0.0175 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3394(2) 0.30824(18) -0.05429(11) 0.0323(8) Uani 1 1 d . . . . .
H18A H 0.2942 0.3119 -0.0720 0.039 Uiso 1 1 calc R U . . .
H18B H 0.3750 0.3342 -0.0710 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4783(2) 0.21505(19) -0.03602(11) 0.0331(8) Uani 1 1 d . . . . .
H19A H 0.4667 0.2610 -0.0164 0.040 Uiso 1 1 calc R U . . .
H19B H 0.5156 0.2194 -0.0630 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5267(2) 0.1374(2) -0.01366(11) 0.0350(8) Uani 1 1 d . . . . .
H20A H 0.5394 0.0909 -0.0331 0.042 Uiso 1 1 calc R U . . .
H20B H 0.5825 0.1358 -0.0075 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5238(2) 0.0642(2) 0.05142(12) 0.0367(8) Uani 1 1 d . . . . .
H21A H 0.5764 0.0691 0.0580 0.044 Uiso 1 1 calc R U . . .
H21B H 0.5426 0.0135 0.0343 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4691(2) 0.0608(2) 0.09311(11) 0.0348(8) Uani 1 1 d . . . . .
H22A H 0.5042 0.0173 0.1118 0.042 Uiso 1 1 calc R U . . .
H22B H 0.4467 0.1129 0.1093 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3516(2) 0.0302(2) 0.12223(11) 0.0363(8) Uani 1 1 d . . . . .
H23A H 0.3295 0.0774 0.1425 0.044 Uiso 1 1 calc R U . . .
H23B H 0.3905 -0.0177 0.1371 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2767(2) 0.0154(2) 0.11082(11) 0.0365(8) Uani 1 1 d . . . . .
H24A H 0.2997 -0.0300 0.0893 0.044 Uiso 1 1 calc R U . . .
H24B H 0.2489 -0.0014 0.1376 0.044 Uiso 1 1 calc R U . . .
K2 K 1.10200(4) 0.60369(4) 0.43211(2) 0.02492(15) Uani 1 1 d . . . . .
O7 O 1.09474(13) 0.45352(12) 0.41327(7) 0.0295(5) Uani 1 1 d . . . . .
O8 O 0.94109(13) 0.59011(13) 0.44449(7) 0.0317(5) Uani 1 1 d . . . . .
O9 O 1.04136(13) 0.76036(12) 0.39798(7) 0.0326(5) Uani 1 1 d . . . . .
O10 O 1.17702(13) 0.63280(12) 0.34815(7) 0.0292(5) Uani 1 1 d . . . . .
O11 O 1.25580(13) 0.54478(12) 0.47021(7) 0.0307(5) Uani 1 1 d . . . . .
O12 O 1.09944(13) 0.65213(13) 0.51796(7) 0.0312(5) Uani 1 1 d . . . . .
N7 N 1.26041(15) 0.47122(15) 0.38665(8) 0.0274(6) Uani 1 1 d . . . . .
N8 N 0.93952(16) 0.73720(15) 0.47851(9) 0.0312(6) Uani 1 1 d . . . . .
C25 C 1.2476(2) 0.39610(18) 0.38851(12) 0.0351(8) Uani 1 1 d . . . . .
H25A H 1.2557 0.3728 0.4181 0.042 Uiso 1 1 calc R U . . .
H25B H 1.2929 0.3567 0.3671 0.042 Uiso 1 1 calc R U . . .
C26 C 1.1599(2) 0.40645(19) 0.37899(11) 0.0351(8) Uani 1 1 d . . . . .
H26A H 1.1485 0.4339 0.3506 0.042 Uiso 1 1 calc R U . . .
H26B H 1.1586 0.3527 0.3770 0.042 Uiso 1 1 calc R U . . .
C27 C 1.0108(2) 0.4646(2) 0.40479(11) 0.0337(8) Uani 1 1 d . . . . .
H27A H 1.0095 0.4112 0.4015 0.040 Uiso 1 1 calc R U . . .
H27B H 0.9981 0.4944 0.3771 0.040 Uiso 1 1 calc R U . . .
C28 C 0.9440(2) 0.51073(19) 0.44160(12) 0.0362(8) Uani 1 1 d . . . . .
H28A H 0.8864 0.5147 0.4368 0.043 Uiso 1 1 calc R U . . .
H28B H 0.9580 0.4820 0.4695 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8730(2) 0.6387(2) 0.47694(11) 0.0364(8) Uani 1 1 d . . . . .
H29A H 0.8870 0.6191 0.5066 0.044 Uiso 1 1 calc R U . . .
H29B H 0.8181 0.6354 0.4732 0.044 Uiso 1 1 calc R U . . .
C30 C 0.8630(2) 0.72522(19) 0.47201(11) 0.0351(8) Uani 1 1 d . . . . .
H30A H 0.8488 0.7437 0.4422 0.042 Uiso 1 1 calc R U . . .
H30B H 0.8133 0.7597 0.4935 0.042 Uiso 1 1 calc R U . . .
C31 C 0.9339(2) 0.81507(19) 0.45996(12) 0.0407(9) Uani 1 1 d . . . . .
H31A H 0.9749 0.8306 0.4725 0.049 Uiso 1 1 calc R U . . .
H31B H 0.8746 0.8570 0.4690 0.049 Uiso 1 1 calc R U . . .
C32 C 0.9539(2) 0.81430(19) 0.41061(12) 0.0393(9) Uani 1 1 d . . . . .
H32A H 0.9151 0.7967 0.3974 0.047 Uiso 1 1 calc R U . . .
H32B H 0.9443 0.8694 0.4001 0.047 Uiso 1 1 calc R U . . .
C33 C 1.0698(2) 0.76771(19) 0.35274(11) 0.0386(9) Uani 1 1 d . . . . .
H33A H 1.0589 0.8248 0.3462 0.046 Uiso 1 1 calc R U . . .
H33B H 1.0368 0.7513 0.3344 0.046 Uiso 1 1 calc R U . . .
C34 C 1.1637(2) 0.71552(18) 0.34229(11) 0.0372(9) Uani 1 1 d . . . . .
H34A H 1.1849 0.7240 0.3116 0.045 Uiso 1 1 calc R U . . .
H34B H 1.1964 0.7296 0.3619 0.045 Uiso 1 1 calc R U . . .
C35 C 1.2655(2) 0.57952(19) 0.33447(11) 0.0323(8) Uani 1 1 d . . . . .
H35A H 1.3035 0.5902 0.3521 0.039 Uiso 1 1 calc R U . . .
H35B H 1.2826 0.5888 0.3032 0.039 Uiso 1 1 calc R U . . .
C36 C 1.2757(2) 0.49337(19) 0.34049(10) 0.0323(8) Uani 1 1 d . . . . .
H36A H 1.2347 0.4848 0.3241 0.039 Uiso 1 1 calc R U . . .
H36B H 1.3353 0.4567 0.3276 0.039 Uiso 1 1 calc R U . . .
C37 C 1.33577(19) 0.4594(2) 0.40827(11) 0.0349(8) Uani 1 1 d . . . . .
H37A H 1.3574 0.5008 0.3976 0.042 Uiso 1 1 calc R U . . .
H37B H 1.3827 0.4056 0.3997 0.042 Uiso 1 1 calc R U . . .
C38 C 1.3161(2) 0.46493(19) 0.45723(11) 0.0356(8) Uani 1 1 d . . . . .
H38A H 1.2915 0.4258 0.4683 0.043 Uiso 1 1 calc R U . . .
H38B H 1.3703 0.4512 0.4699 0.043 Uiso 1 1 calc R U . . .
C39 C 1.2457(2) 0.5582(2) 0.51618(11) 0.0379(9) Uani 1 1 d . . . . .
H39A H 1.3024 0.5490 0.5249 0.045 Uiso 1 1 calc R U . . .
H39B H 1.2253 0.5193 0.5322 0.045 Uiso 1 1 calc R U . . .
C40 C 1.1824(2) 0.6417(2) 0.52806(11) 0.0390(9) Uani 1 1 d . . . . .
H40A H 1.1784 0.6517 0.5598 0.047 Uiso 1 1 calc R U . . .
H40B H 1.2014 0.6808 0.5114 0.047 Uiso 1 1 calc R U . . .
C41 C 1.0328(2) 0.7265(2) 0.53599(12) 0.0405(9) Uani 1 1 d . . . . .
H41A H 1.0451 0.7725 0.5235 0.049 Uiso 1 1 calc R U . . .
H41B H 1.0315 0.7274 0.5682 0.049 Uiso 1 1 calc R U . . .
C42 C 0.9463(2) 0.7352(2) 0.52579(11) 0.0402(9) Uani 1 1 d . . . . .
H42A H 0.9344 0.6894 0.5391 0.048 Uiso 1 1 calc R U . . .
H42B H 0.9007 0.7857 0.5398 0.048 Uiso 1 1 calc R U . . .
K3 K 0.11430(4) 0.68777(4) 0.11048(2) 0.02388(15) Uani 1 1 d . . . . .
N9 N 0.24474(16) 0.75416(15) 0.07704(8) 0.0275(6) Uani 1 1 d . . . . .
N10 N -0.01948(15) 0.62639(14) 0.14033(8) 0.0243(6) Uani 1 1 d . . . . .
O13 O 0.10836(13) 0.76513(12) 0.02485(7) 0.0275(5) Uani 1 1 d . . . . .
O14 O -0.02940(12) 0.72716(12) 0.05972(7) 0.0256(5) Uani 1 1 d . . . . .
O15 O 0.02249(12) 0.72797(12) 0.19534(7) 0.0272(5) Uani 1 1 d . . . . .
O16 O 0.12498(13) 0.80949(12) 0.16152(7) 0.0297(5) Uani 1 1 d . . . . .
O17 O 0.28961(12) 0.58573(11) 0.10238(7) 0.0275(5) Uani 1 1 d . . . . .
O18 O 0.16909(12) 0.51771(12) 0.12015(7) 0.0269(5) Uani 1 1 d . . . . .
C43 C 0.2432(2) 0.7719(2) 0.03033(11) 0.0332(8) Uani 1 1 d . . . . .
H43A H 0.2730 0.7202 0.0135 0.040 Uiso 1 1 calc R U . . .
H43B H 0.2767 0.8048 0.0217 0.040 Uiso 1 1 calc R U . . .
C44 C 0.1541(2) 0.8160(2) 0.01748(12) 0.0360(8) Uani 1 1 d . . . . .
H44A H 0.1219 0.8665 0.0351 0.043 Uiso 1 1 calc R U . . .
H44B H 0.1588 0.8307 -0.0139 0.043 Uiso 1 1 calc R U . . .
C45 C 0.0274(2) 0.80033(18) 0.00810(10) 0.0291(7) Uani 1 1 d . . . . .
H45A H 0.0372 0.8124 -0.0234 0.035 Uiso 1 1 calc R U . . .
H45B H -0.0109 0.8517 0.0240 0.035 Uiso 1 1 calc R U . . .
C46 C -0.0141(2) 0.74278(18) 0.01395(10) 0.0276(7) Uani 1 1 d . . . . .
H46A H -0.0698 0.7660 0.0019 0.033 Uiso 1 1 calc R U . . .
H46B H 0.0241 0.6915 -0.0021 0.033 Uiso 1 1 calc R U . . .
C47 C -0.06703(19) 0.66991(18) 0.06668(10) 0.0271(7) Uani 1 1 d . . . . .
H47A H -0.0245 0.6163 0.0546 0.033 Uiso 1 1 calc R U . . .
H47B H -0.1187 0.6875 0.0514 0.033 Uiso 1 1 calc R U . . .
C48 C -0.09309(19) 0.66336(18) 0.11511(10) 0.0277(7) Uani 1 1 d . . . . .
H48A H -0.1309 0.7183 0.1272 0.033 Uiso 1 1 calc R U . . .
H48B H -0.1278 0.6308 0.1193 0.033 Uiso 1 1 calc R U . . .
C49 C -0.0523(2) 0.64526(19) 0.18728(10) 0.0289(7) Uani 1 1 d . . . . .
H49A H -0.0125 0.6030 0.2049 0.035 Uiso 1 1 calc R U . . .
H49B H -0.1098 0.6432 0.1938 0.035 Uiso 1 1 calc R U . . .
C50 C -0.06099(19) 0.72649(19) 0.20125(11) 0.0301(8) Uani 1 1 d . . . . .
H50A H -0.0997 0.7694 0.1835 0.036 Uiso 1 1 calc R U . . .
H50B H -0.0869 0.7370 0.2325 0.036 Uiso 1 1 calc R U . . .
C51 C 0.0228(2) 0.79395(18) 0.21816(11) 0.0319(8) Uani 1 1 d . . . . .
H51A H 0.0099 0.7877 0.2502 0.038 Uiso 1 1 calc R U . . .
H51B H -0.0223 0.8455 0.2094 0.038 Uiso 1 1 calc R U . . .
C52 C 0.1105(2) 0.79495(19) 0.20702(10) 0.0310(8) Uani 1 1 d . . . . .
H52A H 0.1135 0.8380 0.2242 0.037 Uiso 1 1 calc R U . . .
H52B H 0.1557 0.7423 0.2144 0.037 Uiso 1 1 calc R U . . .
C53 C 0.2029(2) 0.8218(2) 0.15073(11) 0.0350(8) Uani 1 1 d . . . . .
H53A H 0.2517 0.7759 0.1615 0.042 Uiso 1 1 calc R U . . .
H53B H 0.1958 0.8720 0.1653 0.042 Uiso 1 1 calc R U . . .
C54 C 0.2230(2) 0.82857(18) 0.10200(11) 0.0332(8) Uani 1 1 d . . . . .
H54A H 0.1721 0.8725 0.0914 0.040 Uiso 1 1 calc R U . . .
H54B H 0.2723 0.8444 0.0958 0.040 Uiso 1 1 calc R U . . .
C55 C 0.02010(19) 0.53749(17) 0.13359(11) 0.0282(7) Uani 1 1 d . . . . .
H55A H 0.0263 0.5254 0.1020 0.034 Uiso 1 1 calc R U . . .
H55B H -0.0195 0.5149 0.1497 0.034 Uiso 1 1 calc R U . . .
C56 C 0.10710(19) 0.49633(18) 0.14866(10) 0.0276(7) Uani 1 1 d . . . . .
H56A H 0.1034 0.5133 0.1792 0.033 Uiso 1 1 calc R U . . .
H56B H 0.1259 0.4369 0.1481 0.033 Uiso 1 1 calc R U . . .
C57 C 0.25282(19) 0.48084(18) 0.13430(11) 0.0312(8) Uani 1 1 d . . . . .
H57A H 0.2717 0.4214 0.1360 0.037 Uiso 1 1 calc R U . . .
H57B H 0.2498 0.5016 0.1639 0.037 Uiso 1 1 calc R U . . .
C58 C 0.31607(19) 0.49994(17) 0.10267(11) 0.0304(8) Uani 1 1 d . . . . .
H58A H 0.3748 0.4726 0.1114 0.037 Uiso 1 1 calc R U . . .
H58B H 0.3182 0.4803 0.0729 0.037 Uiso 1 1 calc R U . . .
C59 C 0.34843(19) 0.60845(18) 0.07295(11) 0.0293(8) Uani 1 1 d . . . . .
H59A H 0.3397 0.6044 0.0423 0.035 Uiso 1 1 calc R U . . .
H59B H 0.4091 0.5716 0.0762 0.035 Uiso 1 1 calc R U . . .
C60 C 0.33203(19) 0.69440(18) 0.08339(11) 0.0309(8) Uani 1 1 d . . . . .
H60A H 0.3401 0.6975 0.1143 0.037 Uiso 1 1 calc R U . . .
H60B H 0.3757 0.7087 0.0645 0.037 Uiso 1 1 calc R U . . .
N11 N 0.1993(2) 0.57569(18) 0.00965(11) 0.0584(9) Uani 1 1 d . . . . .
H11C H 0.1593 0.5623 0.0013 0.088 Uiso 1 1 d R U . . .
H11D H 0.2462 0.5309 0.0134 0.088 Uiso 1 1 d R U . . .
H11E H 0.2137 0.6059 -0.0109 0.088 Uiso 1 1 d R U . . .
N12 N -0.0502(2) 0.87906(17) 0.11419(10) 0.0543(9) Uani 1 1 d . . . . .
H12C H -0.0982 0.8784 0.1296 0.081 Uiso 1 1 d R U . . .
H12D H -0.0349 0.9131 0.1269 0.081 Uiso 1 1 d R U . . .
H12E H -0.0600 0.8953 0.0870 0.081 Uiso 1 1 d R U . . .
K4 K 0.14666(4) 0.08308(4) 0.27465(3) 0.03550(18) Uani 1 1 d . . . . .
N13 N 0.20304(18) 0.19712(18) 0.23783(11) 0.0526(9) Uani 1 1 d . . . . .
H13C H 0.2522 0.1727 0.2196 0.079 Uiso 1 1 d R U . . .
H13D H 0.2123 0.2229 0.2590 0.079 Uiso 1 1 d R U . . .
H13E H 0.1628 0.2326 0.2230 0.079 Uiso 1 1 d R U . . .
K5 K 0.63576(5) 0.52339(4) 0.20871(3) 0.03972(19) Uani 1 1 d . . . . .
N14 N 0.5134(2) 0.57315(19) 0.14904(12) 0.0688(11) Uani 1 1 d . . . . .
H14C H 0.5412 0.5616 0.1217 0.103 Uiso 1 1 d R U . . .
H14D H 0.4816 0.6263 0.1519 0.103 Uiso 1 1 d R U . . .
H14E H 0.4789 0.5473 0.1547 0.103 Uiso 1 1 d R U . . .
N15 N 0.7556(2) 0.5130(2) 0.12319(12) 0.0880(13) Uani 1 1 d . . . . .
H15C H 0.7375 0.4962 0.1016 0.132 Uiso 1 1 d R U . . .
H15D H 0.8095 0.4781 0.1261 0.132 Uiso 1 1 d R U . . .
H15E H 0.7548 0.5617 0.1169 0.132 Uiso 1 1 d R U . . .
N16 N 0.71126(18) 0.6836(2) 0.17274(10) 0.0607(10) Uani 1 1 d . . . . .
H16C H 0.6960 0.6660 0.1504 0.091 Uiso 1 1 d R U . . .
H16D H 0.6723 0.7335 0.1804 0.091 Uiso 1 1 d R U . . .
H16E H 0.7136 0.6508 0.1954 0.091 Uiso 1 1 d R U . . .
K6 K 0.63960(5) 0.63925(4) 0.31865(2) 0.03591(18) Uani 1 1 d . . . . .
N17 N 0.7601(2) 0.7345(2) 0.27739(12) 0.0716(11) Uani 1 1 d . . . . .
H17C H 0.8003 0.7044 0.2560 0.107 Uiso 1 1 d R U . . .
H17D H 0.7860 0.7432 0.2984 0.107 Uiso 1 1 d R U . . .
H17E H 0.7268 0.7818 0.2666 0.107 Uiso 1 1 d R U . . .
N18 N 0.12915(17) 0.58221(16) 0.25903(9) 0.0412(7) Uani 1 1 d . . . . .
H18C H 0.0901 0.5615 0.2659 0.062 Uiso 1 1 d R U . . .
H18D H 0.1181 0.6221 0.2778 0.062 Uiso 1 1 d R U . . .
H18E H 0.1821 0.5437 0.2606 0.062 Uiso 1 1 d R U . . .
N19 N 0.91983(19) 0.4906(2) 0.03523(12) 0.0635(10) Uani 1 1 d . . . . .
H19C H 0.8664 0.5249 0.0312 0.095 Uiso 1 1 d R U . . .
H19D H 0.9169 0.4532 0.0544 0.095 Uiso 1 1 d R U . . .
H19E H 0.9496 0.4667 0.0098 0.095 Uiso 1 1 d R U . . .
N20 N 0.32261(19) 0.58548(16) 0.20111(10) 0.0503(8) Uani 1 1 d . . . . .
H20C H 0.3146 0.5867 0.1731 0.075 Uiso 1 1 d R U . . .
H20D H 0.2888 0.6334 0.2138 0.075 Uiso 1 1 d R U . . .
H20E H 0.3091 0.5473 0.2150 0.075 Uiso 1 1 d R U . . .
N21 N 0.8606(4) 0.2922(3) 0.09799(17) 0.163(3) Uani 1 1 d . U . . .
H21C H 0.8054 0.3069 0.1098 0.245 Uiso 1 1 d R U . . .
H21D H 0.8921 0.2417 0.1056 0.245 Uiso 1 1 d R U . . .
H21E H 0.8808 0.3254 0.1076 0.245 Uiso 1 1 d R U . . .
N22 N 0.9517(2) 0.0282(2) 0.05476(11) 0.0614(9) Uani 1 1 d . . . . .
H22C H 0.9831 -0.0040 0.0743 0.092 Uiso 1 1 d R U . . .
H22D H 0.9870 0.0353 0.0323 0.092 Uiso 1 1 d R U . . .
H22E H 0.9165 0.0759 0.0673 0.092 Uiso 1 1 d R U . . .
N23 N 0.4687(3) 0.4212(3) 0.00171(17) 0.1350(18) Uani 1 1 d . U . . .
H23C H 0.5244 0.4057 0.0045 0.202 Uiso 1 1 d R U . . .
H23D H 0.4407 0.4746 0.0057 0.202 Uiso 1 1 d R U . . .
H23E H 0.4646 0.4081 -0.0250 0.202 Uiso 1 1 d R U . . .
N24 N 0.4699(4) 0.2852(3) 0.07888(16) 0.135(2) Uani 1 1 d . U . . .
H24C H 0.4766 0.2650 0.0522 0.203 Uiso 1 1 d R U . . .
H24D H 0.5218 0.2712 0.0872 0.203 Uiso 1 1 d R U . . .
H24E H 0.4426 0.3390 0.0784 0.203 Uiso 1 1 d R U . . .
N25 N 0.7270(3) 0.1696(3) 0.08537(17) 0.141(2) Uani 1 1 d . U . . .
H25C H 0.7677 0.1218 0.0754 0.212 Uiso 1 1 d R U . . .
H25D H 0.7483 0.1915 0.1031 0.212 Uiso 1 1 d R U . . .
H25E H 0.7102 0.2022 0.0628 0.212 Uiso 1 1 d R U . . .
N26 N 0.6242(2) 0.1007(3) 0.16001(15) 0.1069(16) Uani 1 1 d . . . . .
H26C H 0.6297 0.0936 0.1311 0.160 Uiso 1 1 d R U . . .
H26D H 0.5739 0.1006 0.1727 0.160 Uiso 1 1 d R U . . .
H26E H 0.6678 0.0606 0.1708 0.160 Uiso 1 1 d R U . . .
N27 N 0.3119(2) 0.26250(18) 0.15065(11) 0.0618(10) Uani 1 1 d . . . . .
H27C H 0.3688 0.2324 0.1447 0.093 Uiso 1 1 d R U . . .
H27D H 0.3027 0.3091 0.1631 0.093 Uiso 1 1 d R U . . .
H27E H 0.2886 0.2724 0.1259 0.093 Uiso 1 1 d R U . . .
N28 N 0.6994(3) 0.9023(3) 0.20562(13) 0.1079(16) Uani 1 1 d . . . . .
H28C H 0.7389 0.8795 0.1824 0.162 Uiso 1 1 d R U . . .
H28D H 0.7184 0.9297 0.2213 0.162 Uiso 1 1 d R U . . .
H28E H 0.6498 0.9360 0.1967 0.162 Uiso 1 1 d R U . . .
N29 N 0.4340(2) 0.1166(2) 0.21169(11) 0.0690(11) Uani 1 1 d . . . . .
H29C H 0.3862 0.1346 0.1989 0.103 Uiso 1 1 d R U . . .
H29D H 0.4219 0.1034 0.2393 0.103 Uiso 1 1 d R U . . .
H29E H 0.4747 0.0732 0.1971 0.103 Uiso 1 1 d R U . . .
N30 N 0.5484(2) 0.0267(2) 0.30046(15) 0.0917(14) Uani 1 1 d . . . . .
H30C H 0.5779 -0.0244 0.3079 0.138 Uiso 1 1 d R U . . .
H30D H 0.5457 0.0598 0.3215 0.138 Uiso 1 1 d R U . . .
H30E H 0.5751 0.0371 0.2754 0.138 Uiso 1 1 d R U . . .
N31 N 0.8079(2) 0.9112(2) 0.29107(12) 0.0722(11) Uani 1 1 d . . . . .
H31C H 0.8486 0.8977 0.2676 0.108 Uiso 1 1 d R U . . .
H31D H 0.8316 0.9125 0.3147 0.108 Uiso 1 1 d R U . . .
H31E H 0.7663 0.9598 0.2873 0.108 Uiso 1 1 d R U . . .
N32 N 0.5449(3) 0.1025(3) 0.39964(19) 0.130(2) Uani 1 1 d . . . . .
H32C H 0.5098 0.1389 0.3829 0.196 Uiso 1 1 d R U . . .
H32D H 0.5949 0.1077 0.3972 0.196 Uiso 1 1 d R U . . .
H32E H 0.5199 0.1104 0.4275 0.196 Uiso 1 1 d R U . . .
N33 N 0.4235(4) 0.2536(4) 0.46812(19) 0.172(3) Uani 1 1 d . . . . .
H33C H 0.4086 0.3039 0.4584 0.259 Uiso 1 1 d R U . . .
H33D H 0.4807 0.2297 0.4682 0.259 Uiso 1 1 d R U . . .
H33E H 0.3963 0.2547 0.4953 0.259 Uiso 1 1 d R U . . .
N34 N 0.8992(2) 0.66755(19) 0.34874(12) 0.0788(12) Uani 1 1 d . . . . .
H34C H 0.9195 0.6763 0.3216 0.118 Uiso 1 1 d R U . . .
H34D H 0.8539 0.7122 0.3593 0.118 Uiso 1 1 d R U . . .
H34E H 0.8828 0.6271 0.3484 0.118 Uiso 1 1 d R U . . .
N35 N 0.6401(4) 0.4224(5) 0.0615(2) 0.219(3) Uani 1 1 d . U . . .
H35C H 0.6331 0.4444 0.0878 0.328 Uiso 1 1 d R U . . .
H35D H 0.5912 0.4193 0.0575 0.328 Uiso 1 1 d R U . . .
H35E H 0.6830 0.3729 0.0601 0.328 Uiso 1 1 d R U . . .
N36 N 0.2305(2) 0.37620(19) 0.24144(12) 0.0624(10) Uani 1 1 d . . . . .
H36C H 0.2669 0.3688 0.2165 0.094 Uiso 1 1 d R U . . .
H36D H 0.2552 0.3827 0.2636 0.094 Uiso 1 1 d R U . . .
H36E H 0.1818 0.4201 0.2394 0.094 Uiso 1 1 d R U . . .


_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
Si1 Si2 2.4198(12) . ?
Si1 Si4 2.4224(12) . ?
Si1 Si3 2.4452(12) . ?
Si1 Si5 2.4642(12) . ?
Si2 Si9 2.4180(12) . ?
Si2 Si6 2.4198(12) . ?
Si2 Si5 2.6240(12) . ?
Si2 Si3 2.6635(12) . ?
Si2 K4 3.4167(11) 1_565 ?
Si3 Si7 2.4119(12) . ?
Si3 Si6 2.4229(12) . ?
Si3 Si4 2.6510(12) . ?
Si4 Si8 2.4135(12) . ?
Si4 Si7 2.4275(12) . ?
Si4 Si5 2.5924(12) . ?
Si4 K6 3.4593(11) . ?
Si4 K5 3.5459(11) . ?
Si5 Si8 2.4223(12) . ?
Si5 Si9 2.4258(12) . ?
Si6 Cu1 2.4195(9) . ?
Si6 Si7 2.5601(11) . ?
Si6 Si9 2.5868(12) . ?
Si6 K4 3.5815(11) 1_565 ?
Si7 Cu1 2.4186(9) . ?
Si7 Si8 2.6059(12) . ?
Si7 K6 3.4014(11) . ?
Si8 Cu1 2.4238(9) . ?
Si8 Si9 2.5685(11) . ?
Si8 K6 3.5343(11) . ?
Si9 Cu1 2.4321(9) . ?
Si9 K4 3.6494(11) 1_565 ?
Cu1 C1 1.925(3) . ?
N1 C1 1.367(3) . ?
N1 C3 1.380(4) . ?
N1 C101 1.452(4) . ?
C1 N2 1.366(4) . ?
N2 C2 1.390(4) . ?
N2 C201 1.448(3) . ?
C2 C3 1.335(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C101 C106 1.402(4) . ?
C101 C102 1.406(4) . ?
C102 C103 1.387(4) . ?
C102 C107 1.506(4) . ?
C103 C104 1.379(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.377(4) . ?
C104 K4 3.234(3) 1_565 ?
C104 H104 1.0000 . ?
C105 C106 1.392(4) . ?
C105 K4 3.326(3) 1_565 ?
C105 H105 1.0000 . ?
C106 C110 1.512(4) . ?
C107 C108 1.517(5) . ?
C107 C109 1.518(5) . ?
C107 H107 1.0000 . ?
C108 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C110 C112 1.523(4) . ?
C110 C111 1.537(5) . ?
C110 H110 1.0000 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C201 C202 1.390(4) . ?
C201 C206 1.408(4) . ?
C202 C203 1.390(4) . ?
C202 C207 1.532(4) . ?
C203 C204 1.383(4) . ?
C203 K6 3.481(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.373(4) . ?
C204 K6 3.135(3) . ?
C204 H204 1.0000 . ?
C205 C206 1.397(4) . ?
C205 K6 3.399(3) . ?
C205 H205 0.9500 . ?
C206 C210 1.511(4) . ?
C207 C208 1.533(4) . ?
C207 C209 1.536(4) . ?
C207 H207 1.0000 . ?
C208 H20F 0.9800 . ?
C208 H20G 0.9800 . ?
C208 H20H 0.9800 . ?
C209 H20I 0.9800 . ?
C209 H20J 0.9800 . ?
C209 H20K 0.9800 . ?
C210 C212 1.531(5) . ?
C210 C211 1.534(4) . ?
C210 H210 1.0000 . ?
C211 H21F 0.9800 . ?
C211 H21G 0.9800 . ?
C211 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C212 H21J 0.9800 . ?
C212 H21K 0.9800 . ?
Si10 Si14 2.4272(12) . ?
Si10 Si12 2.4328(12) . ?
Si10 Si11 2.4440(13) . ?
Si10 Si13 2.4452(12) . ?
Si11 Si15 2.4329(12) . ?
Si11 Si18 2.4366(12) . ?
Si11 Si12 2.6379(12) . ?
Si11 Si14 2.6468(13) . ?
Si12 Si16 2.4177(12) . ?
Si12 Si15 2.4365(12) . ?
Si12 Si13 2.6422(13) . ?
Si12 K5 3.6486(11) . ?
Si12 K6 3.8344(12) . ?
Si13 Si16 2.4117(12) . ?
Si13 Si17 2.4267(12) . ?
Si13 Si14 2.6520(12) . ?
Si13 K6 3.6939(11) . ?
Si14 Si18 2.4177(12) . ?
Si14 Si17 2.4251(12) . ?
Si15 Cu2 2.4459(9) . ?
Si15 Si18 2.5600(12) . ?
Si15 Si16 2.5738(12) . ?
Si15 K5 3.5697(11) . ?
Si16 Cu2 2.4243(9) . ?
Si16 Si17 2.5569(12) . ?
Si16 K6 3.3969(11) . ?
Si16 K5 3.4194(11) . ?
Si17 Cu2 2.4590(9) . ?
Si17 Si18 2.5746(12) . ?
Si18 Cu2 2.4283(9) . ?
Si18 K4 3.5881(11) 1_655 ?
Cu2 C4 1.953(3) . ?
N3 C4 1.364(3) . ?
N3 C6 1.386(4) . ?
N3 C301 1.446(4) . ?
C4 N4 1.361(3) . ?
N4 C5 1.389(4) . ?
N4 C401 1.452(3) . ?
C5 C6 1.333(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C301 C302 1.386(4) . ?
C301 C306 1.399(4) . ?
C302 C303 1.399(4) . ?
C302 C307 1.511(5) . ?
C303 C304 1.372(5) . ?
C303 K4 3.506(3) 1_655 ?
C303 H303 0.9500 . ?
C304 C305 1.381(5) . ?
C304 K4 3.414(3) 1_655 ?
C304 H304 0.9500 . ?
C305 C306 1.391(4) . ?
C305 H306 0.9500 . ?
C306 C310 1.513(4) . ?
C307 C309 1.512(5) . ?
C307 C308 1.516(5) . ?
C307 H307 1.0000 . ?
C308 H30F 0.9800 . ?
C308 H30G 0.9800 . ?
C308 H30H 0.9800 . ?
C309 H30I 0.9800 . ?
C309 H30J 0.9800 . ?
C309 H30K 0.9800 . ?
C310 C311 1.518(4) . ?
C310 C312 1.520(4) . ?
C310 H310 1.0000 . ?
C311 H31F 0.9800 . ?
C311 H31G 0.9800 . ?
C311 H31H 0.9800 . ?
C312 H31I 0.9800 . ?
C312 H31J 0.9800 . ?
C312 H31K 0.9800 . ?
C401 C402 1.395(4) . ?
C401 C406 1.399(4) . ?
C402 C403 1.390(4) . ?
C402 C407 1.518(5) . ?
C403 C404 1.381(5) . ?
C403 K5 3.282(3) . ?
C403 H403 1.0000 . ?
C404 C405 1.376(5) . ?
C404 K5 3.500(3) . ?
C404 H404 0.9500 . ?
C405 C406 1.389(4) . ?
C405 H405 0.9500 . ?
C406 C410 1.525(4) . ?
C407 C409 1.495(5) . ?
C407 C408 1.535(5) . ?
C407 H407 1.0000 . ?
C408 H40C 0.9800 . ?
C408 H40D 0.9800 . ?
C408 H40E 0.9800 . ?
C409 H40F 0.9800 . ?
C409 H40G 0.9800 . ?
C409 H40H 0.9800 . ?
C410 C412 1.520(4) . ?
C410 C411 1.531(4) . ?
C410 H410 1.0000 . ?
C411 H41C 0.9800 . ?
C411 H41D 0.9800 . ?
C411 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C412 H41G 0.9800 . ?
C412 H41H 0.9800 . ?
K1 O3 2.807(2) . ?
K1 O6 2.820(2) . ?
K1 O1 2.838(2) . ?
K1 O5 2.844(2) . ?
K1 O2 2.866(2) . ?
K1 O4 2.870(2) . ?
K1 N6 2.996(2) . ?
K1 N5 3.012(2) . ?
N5 C7 1.468(4) . ?
N5 C19 1.472(4) . ?
N5 C18 1.477(4) . ?
N6 C12 1.467(4) . ?
N6 C24 1.475(4) . ?
N6 C13 1.476(4) . ?
O1 C8 1.429(3) . ?
O1 C9 1.429(3) . ?
O2 C10 1.422(4) . ?
O2 C11 1.426(3) . ?
O3 C15 1.425(4) . ?
O3 C14 1.432(4) . ?
O4 C16 1.433(4) . ?
O4 C17 1.434(4) . ?
O5 C20 1.418(4) . ?
O5 C21 1.429(4) . ?
O6 C22 1.423(4) . ?
O6 C23 1.429(4) . ?
C7 C8 1.490(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.490(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.495(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.504(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.494(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.501(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.499(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.485(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.506(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
K2 O9 2.800(2) . ?
K2 O11 2.811(2) . ?
K2 O12 2.818(2) . ?
K2 O8 2.832(2) . ?
K2 O10 2.836(2) . ?
K2 O7 2.873(2) . ?
K2 N7 2.977(2) . ?
K2 N8 3.031(3) . ?
O7 C26 1.425(4) . ?
O7 C27 1.428(3) . ?
O8 C29 1.420(4) . ?
O8 C28 1.428(4) . ?
O9 C32 1.411(4) . ?
O9 C33 1.424(4) . ?
O10 C35 1.426(4) . ?
O10 C34 1.428(3) . ?
O11 C38 1.420(4) . ?
O11 C39 1.422(4) . ?
O12 C41 1.426(4) . ?
O12 C40 1.432(4) . ?
N7 C25 1.466(4) . ?
N7 C37 1.472(4) . ?
N7 C36 1.473(4) . ?
N8 C30 1.457(4) . ?
N8 C31 1.469(4) . ?
N8 C42 1.476(4) . ?
C25 C26 1.505(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.484(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.509(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.507(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.480(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.504(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.494(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.475(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.502(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
K3 O17 2.772(2) . ?
K3 O15 2.800(2) . ?
K3 O18 2.843(2) . ?
K3 O16 2.858(2) . ?
K3 O13 2.920(2) . ?
K3 O14 2.929(2) . ?
K3 N10 2.952(2) . ?
K3 N9 2.986(2) . ?
K3 N12 3.434(3) . ?
N9 C43 1.460(4) . ?
N9 C54 1.469(4) . ?
N9 C60 1.470(4) . ?
N10 C49 1.473(4) . ?
N10 C48 1.475(4) . ?
N10 C55 1.479(4) . ?
O13 C45 1.427(3) . ?
O13 C44 1.430(3) . ?
O14 C47 1.426(3) . ?
O14 C46 1.430(3) . ?
O15 C51 1.422(3) . ?
O15 C50 1.423(3) . ?
O16 C52 1.417(4) . ?
O16 C53 1.430(3) . ?
O17 C59 1.427(3) . ?
O17 C58 1.430(3) . ?
O18 C57 1.432(3) . ?
O18 C56 1.440(3) . ?
C43 C44 1.501(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.480(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.505(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.499(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.495(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.499(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.495(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.483(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.509(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
N11 H11C 0.8900 . ?
N11 H11D 0.8900 . ?
N11 H11E 0.8901 . ?
N12 H12C 0.8900 . ?
N12 H12D 0.8900 . ?
N12 H12E 0.8900 . ?
K4 N13 2.757(3) . ?
K4 C104 3.234(3) 1_545 ?
K4 C105 3.326(3) 1_545 ?
K4 C304 3.414(3) 1_455 ?
K4 Si2 3.4168(11) 1_545 ?
K4 C303 3.506(3) 1_455 ?
K4 Si6 3.5816(11) 1_545 ?
K4 Si18 3.5880(11) 1_455 ?
K4 Si9 3.6495(11) 1_545 ?
N13 H13C 0.8900 . ?
N13 H13D 0.8900 . ?
N13 H13E 0.8900 . ?
K5 N14 2.827(3) . ?
K5 N15 3.047(4) . ?
K5 K6 4.0998(11) . ?
N14 H14C 0.8900 . ?
N14 H14D 0.8900 . ?
N14 H14E 0.8899 . ?
N15 H15C 0.8900 . ?
N15 H15D 0.8900 . ?
N15 H15E 0.8900 . ?
N16 H16C 0.8900 . ?
N16 H16D 0.8900 . ?
N16 H16E 0.8900 . ?
K6 N17 3.289(3) . ?
N17 H17C 0.8900 . ?
N17 H17D 0.8900 . ?
N17 H17E 0.8900 . ?
N18 H18C 0.8900 . ?
N18 H18D 0.8900 . ?
N18 H18E 0.8900 . ?
N19 H19C 0.8900 . ?
N19 H19D 0.8900 . ?
N19 H19E 0.8900 . ?
N20 H20C 0.8900 . ?
N20 H20D 0.8900 . ?
N20 H20E 0.8900 . ?
N21 H21C 0.8900 . ?
N21 H21D 0.8900 . ?
N21 H21E 0.8900 . ?
N22 H22C 0.8900 . ?
N22 H22D 0.8900 . ?
N22 H22E 0.8900 . ?
N23 H23C 0.8900 . ?
N23 H23D 0.8900 . ?
N23 H23E 0.8900 . ?
N24 H24C 0.8900 . ?
N24 H24D 0.8900 . ?
N24 H24E 0.8900 . ?
N25 H25C 0.8900 . ?
N25 H25D 0.8900 . ?
N25 H25E 0.8900 . ?
N26 H26C 0.8900 . ?
N26 H26D 0.8900 . ?
N26 H26E 0.8900 . ?
N27 H27C 0.8900 . ?
N27 H27D 0.8900 . ?
N27 H27E 0.8900 . ?
N28 H28C 0.8900 . ?
N28 H28D 0.8900 . ?
N28 H28E 0.8900 . ?
N29 H29C 0.8900 . ?
N29 H29D 0.8900 . ?
N29 H29E 0.8900 . ?
N30 H30C 0.8900 . ?
N30 H30D 0.8900 . ?
N30 H30E 0.8900 . ?
N31 H31C 0.8900 . ?
N31 H31D 0.8900 . ?
N31 H31E 0.8900 . ?
N32 H32C 0.8900 . ?
N32 H32D 0.8900 . ?
N32 H32E 0.8900 . ?
N33 H33C 0.8900 . ?
N33 H33D 0.8900 . ?
N33 H33E 0.8900 . ?
N34 H34C 0.8900 . ?
N34 H34D 0.8900 . ?
N34 H34E 0.8900 . ?
N35 H35C 0.8900 . ?
N35 H35D 0.8900 . ?
N35 H35E 0.8900 . ?
N36 H36C 0.8900 . ?
N36 H36D 0.8900 . ?
N36 H36E 0.8900 . ?

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
Si2 Si1 Si4 98.77(4) . . ?
Si2 Si1 Si3 66.39(4) . . ?
Si4 Si1 Si3 66.00(4) . . ?
Si2 Si1 Si5 64.99(4) . . ?
Si4 Si1 Si5 64.07(4) . . ?
Si3 Si1 Si5 100.32(4) . . ?
Si9 Si2 Si6 64.65(4) . . ?
Si9 Si2 Si1 111.23(4) . . ?
Si6 Si2 Si1 109.87(4) . . ?
Si9 Si2 Si5 57.34(3) . . ?
Si6 Si2 Si5 102.49(4) . . ?
Si1 Si2 Si5 58.32(3) . . ?
Si9 Si2 Si3 102.69(4) . . ?
Si6 Si2 Si3 56.69(3) . . ?
Si1 Si2 Si3 57.27(3) . . ?
Si5 Si2 Si3 90.95(4) . . ?
Si9 Si2 K4 75.27(3) . 1_565 ?
Si6 Si2 K4 73.48(3) . 1_565 ?
Si1 Si2 K4 173.42(4) . 1_565 ?
Si5 Si2 K4 127.16(4) . 1_565 ?
Si3 Si2 K4 123.35(4) . 1_565 ?
Si7 Si3 Si6 63.94(3) . . ?
Si7 Si3 Si1 109.67(4) . . ?
Si6 Si3 Si1 108.91(4) . . ?
Si7 Si3 Si4 57.07(3) . . ?
Si6 Si3 Si4 100.44(4) . . ?
Si1 Si3 Si4 56.59(3) . . ?
Si7 Si3 Si2 100.91(4) . . ?
Si6 Si3 Si2 56.58(3) . . ?
Si1 Si3 Si2 56.35(3) . . ?
Si4 Si3 Si2 87.52(3) . . ?
Si8 Si4 Si1 111.89(4) . . ?
Si8 Si4 Si7 65.14(4) . . ?
Si1 Si4 Si7 109.92(4) . . ?
Si8 Si4 Si5 57.75(3) . . ?
Si1 Si4 Si5 58.75(3) . . ?
Si7 Si4 Si5 103.40(4) . . ?
Si8 Si4 Si3 103.32(4) . . ?
Si1 Si4 Si3 57.42(3) . . ?
Si7 Si4 Si3 56.50(3) . . ?
Si5 Si4 Si3 91.93(4) . . ?
Si8 Si4 K6 71.49(3) . . ?
Si1 Si4 K6 175.19(4) . . ?
Si7 Si4 K6 68.01(3) . . ?
Si5 Si4 K6 125.68(4) . . ?
Si3 Si4 K6 118.94(4) . . ?
Si8 Si4 K5 115.79(4) . . ?
Si1 Si4 K5 109.00(4) . . ?
Si7 Si4 K5 136.56(4) . . ?
Si5 Si4 K5 112.88(3) . . ?
Si3 Si4 K5 140.50(4) . . ?
K6 Si4 K5 71.63(2) . . ?
Si8 Si5 Si9 63.98(3) . . ?
Si8 Si5 Si1 110.15(4) . . ?
Si9 Si5 Si1 109.46(4) . . ?
Si8 Si5 Si4 57.42(3) . . ?
Si9 Si5 Si4 101.81(4) . . ?
Si1 Si5 Si4 57.18(3) . . ?
Si8 Si5 Si2 101.91(4) . . ?
Si9 Si5 Si2 57.06(3) . . ?
Si1 Si5 Si2 56.69(3) . . ?
Si4 Si5 Si2 89.60(4) . . ?
Cu1 Si6 Si2 112.12(4) . . ?
Cu1 Si6 Si3 112.69(4) . . ?
Si2 Si6 Si3 66.73(4) . . ?
Cu1 Si6 Si7 58.03(3) . . ?
Si2 Si6 Si7 103.69(4) . . ?
Si3 Si6 Si7 57.82(3) . . ?
Cu1 Si6 Si9 58.02(3) . . ?
Si2 Si6 Si9 57.64(3) . . ?
Si3 Si6 Si9 104.83(4) . . ?
Si7 Si6 Si9 90.37(4) . . ?
Cu1 Si6 K4 109.23(3) . 1_565 ?
Si2 Si6 K4 66.15(3) . 1_565 ?
Si3 Si6 K4 125.49(4) . 1_565 ?
Si7 Si6 K4 160.82(4) . 1_565 ?
Si9 Si6 K4 70.45(3) . 1_565 ?
Si3 Si7 Cu1 113.12(4) . . ?
Si3 Si7 Si4 66.43(4) . . ?
Cu1 Si7 Si4 111.17(4) . . ?
Si3 Si7 Si6 58.24(3) . . ?
Cu1 Si7 Si6 58.07(3) . . ?
Si4 Si7 Si6 102.92(4) . . ?
Si3 Si7 Si8 104.72(4) . . ?
Cu1 Si7 Si8 57.54(3) . . ?
Si4 Si7 Si8 57.17(3) . . ?
Si6 Si7 Si8 89.81(4) . . ?
Si3 Si7 K6 129.71(4) . . ?
Cu1 Si7 K6 105.70(3) . . ?
Si4 Si7 K6 70.56(3) . . ?
Si6 Si7 K6 160.01(4) . . ?
Si8 Si7 K6 70.67(3) . . ?
Si4 Si8 Si5 64.83(4) . . ?
Si4 Si8 Cu1 111.48(4) . . ?
Si5 Si8 Cu1 112.53(4) . . ?
Si4 Si8 Si9 102.84(4) . . ?
Si5 Si8 Si9 58.07(3) . . ?
Cu1 Si8 Si9 58.22(3) . . ?
Si4 Si8 Si7 57.69(3) . . ?
Si5 Si8 Si7 103.14(4) . . ?
Cu1 Si8 Si7 57.35(3) . . ?
Si9 Si8 Si7 89.76(4) . . ?
Si4 Si8 K6 68.15(3) . . ?
Si5 Si8 K6 129.06(4) . . ?
Cu1 Si8 K6 101.80(3) . . ?
Si9 Si8 K6 154.67(4) . . ?
Si7 Si8 K6 65.25(3) . . ?
Si2 Si9 Si5 65.60(4) . . ?
Si2 Si9 Cu1 111.74(4) . . ?
Si5 Si9 Cu1 112.11(4) . . ?
Si2 Si9 Si8 103.65(4) . . ?
Si5 Si9 Si8 57.94(3) . . ?
Cu1 Si9 Si8 57.91(3) . . ?
Si2 Si9 Si6 57.71(3) . . ?
Si5 Si9 Si6 103.41(4) . . ?
Cu1 Si9 Si6 57.54(3) . . ?
Si8 Si9 Si6 90.06(4) . . ?
Si2 Si9 K4 64.88(3) . 1_565 ?
Si5 Si9 K4 125.13(4) . 1_565 ?
Cu1 Si9 K4 106.88(3) . 1_565 ?
Si8 Si9 K4 157.69(4) . 1_565 ?
Si6 Si9 K4 67.64(3) . 1_565 ?
C1 Cu1 Si7 129.86(8) . . ?
C1 Cu1 Si6 130.31(8) . . ?
Si7 Cu1 Si6 63.90(3) . . ?
C1 Cu1 Si8 131.97(8) . . ?
Si7 Cu1 Si8 65.12(3) . . ?
Si6 Cu1 Si8 97.71(3) . . ?
C1 Cu1 Si9 132.47(8) . . ?
Si7 Cu1 Si9 97.65(3) . . ?
Si6 Cu1 Si9 64.44(3) . . ?
Si8 Cu1 Si9 63.87(3) . . ?
C1 N1 C3 112.0(2) . . ?
C1 N1 C101 123.5(2) . . ?
C3 N1 C101 123.9(2) . . ?
N2 C1 N1 102.6(2) . . ?
N2 C1 Cu1 129.5(2) . . ?
N1 C1 Cu1 127.8(2) . . ?
C1 N2 C2 112.0(2) . . ?
C1 N2 C201 124.2(2) . . ?
C2 N2 C201 123.8(2) . . ?
C3 C2 N2 106.3(3) . . ?
C3 C2 H2 126.9 . . ?
N2 C2 H2 126.9 . . ?
C2 C3 N1 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C106 C101 C102 123.0(3) . . ?
C106 C101 N1 119.7(3) . . ?
C102 C101 N1 117.3(3) . . ?
C103 C102 C101 116.9(3) . . ?
C103 C102 C107 121.2(3) . . ?
C101 C102 C107 121.9(3) . . ?
C104 C103 C102 121.7(3) . . ?
C104 C103 H103 119.2 . . ?
C102 C103 H103 119.2 . . ?
C105 C104 C103 119.9(3) . . ?
C105 C104 K4 81.64(19) . 1_565 ?
C103 C104 K4 107.3(2) . 1_565 ?
C105 C104 H104 114.4 . . ?
C103 C104 H104 114.4 . . ?
K4 C104 H104 114.4 1_565 . ?
C104 C105 C106 121.8(3) . . ?
C104 C105 K4 74.19(19) . 1_565 ?
C106 C105 K4 110.72(19) . 1_565 ?
C104 C105 H105 114.5 . . ?
C106 C105 H105 114.5 . . ?
K4 C105 H105 114.5 1_565 . ?
C105 C106 C101 116.7(3) . . ?
C105 C106 C110 121.7(3) . . ?
C101 C106 C110 121.5(3) . . ?
C102 C107 C108 112.7(3) . . ?
C102 C107 C109 111.1(3) . . ?
C108 C107 C109 109.9(3) . . ?
C102 C107 H107 107.6 . . ?
C108 C107 H107 107.6 . . ?
C109 C107 H107 107.6 . . ?
C107 C108 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
H10C C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C109 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
H10F C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10F C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C106 C110 C112 113.2(3) . . ?
C106 C110 C111 109.7(3) . . ?
C112 C110 C111 109.2(3) . . ?
C106 C110 H110 108.2 . . ?
C112 C110 H110 108.2 . . ?
C111 C110 H110 108.2 . . ?
C110 C111 H11F 109.5 . . ?
C110 C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
C110 C111 H11H 109.5 . . ?
H11F C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C110 C112 H11I 109.5 . . ?
C110 C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
C110 C112 H11K 109.5 . . ?
H11I C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
C202 C201 C206 122.9(3) . . ?
C202 C201 N2 118.6(2) . . ?
C206 C201 N2 118.5(3) . . ?
C203 C202 C201 117.6(3) . . ?
C203 C202 C207 120.6(3) . . ?
C201 C202 C207 121.9(3) . . ?
C204 C203 C202 121.3(3) . . ?
C204 C203 K6 64.12(18) . . ?
C202 C203 K6 103.3(2) . . ?
C204 C203 H203 119.3 . . ?
C202 C203 H203 119.3 . . ?
K6 C203 H203 102.1 . . ?
C205 C204 C203 119.8(3) . . ?
C205 C204 K6 89.0(2) . . ?
C203 C204 K6 92.5(2) . . ?
C205 C204 H204 116.3 . . ?
C203 C204 H204 116.3 . . ?
K6 C204 H204 116.3 . . ?
C204 C205 C206 121.9(3) . . ?
C204 C205 K6 67.22(19) . . ?
C206 C205 K6 103.39(19) . . ?
C204 C205 H205 119.0 . . ?
C206 C205 H205 119.0 . . ?
K6 C205 H205 99.2 . . ?
C205 C206 C201 116.5(3) . . ?
C205 C206 C210 122.2(3) . . ?
C201 C206 C210 121.3(3) . . ?
C202 C207 C208 110.9(3) . . ?
C202 C207 C209 112.0(3) . . ?
C208 C207 C209 110.3(3) . . ?
C202 C207 H207 107.8 . . ?
C208 C207 H207 107.8 . . ?
C209 C207 H207 107.8 . . ?
C207 C208 H20F 109.5 . . ?
C207 C208 H20G 109.5 . . ?
H20F C208 H20G 109.5 . . ?
C207 C208 H20H 109.5 . . ?
H20F C208 H20H 109.5 . . ?
H20G C208 H20H 109.5 . . ?
C207 C209 H20I 109.5 . . ?
C207 C209 H20J 109.5 . . ?
H20I C209 H20J 109.5 . . ?
C207 C209 H20K 109.5 . . ?
H20I C209 H20K 109.5 . . ?
H20J C209 H20K 109.5 . . ?
C206 C210 C212 110.6(3) . . ?
C206 C210 C211 114.3(3) . . ?
C212 C210 C211 109.0(3) . . ?
C206 C210 H210 107.5 . . ?
C212 C210 H210 107.5 . . ?
C211 C210 H210 107.5 . . ?
C210 C211 H21F 109.5 . . ?
C210 C211 H21G 109.5 . . ?
H21F C211 H21G 109.5 . . ?
C210 C211 H21H 109.5 . . ?
H21F C211 H21H 109.5 . . ?
H21G C211 H21H 109.5 . . ?
C210 C212 H21I 109.5 . . ?
C210 C212 H21J 109.5 . . ?
H21I C212 H21J 109.5 . . ?
C210 C212 H21K 109.5 . . ?
H21I C212 H21K 109.5 . . ?
H21J C212 H21K 109.5 . . ?
Si14 Si10 Si12 99.80(4) . . ?
Si14 Si10 Si11 65.82(4) . . ?
Si12 Si10 Si11 65.49(4) . . ?
Si14 Si10 Si13 65.95(4) . . ?
Si12 Si10 Si13 65.59(4) . . ?
Si11 Si10 Si13 100.63(4) . . ?
Si15 Si11 Si18 63.43(3) . . ?
Si15 Si11 Si10 109.84(4) . . ?
Si18 Si11 Si10 108.86(5) . . ?
Si15 Si11 Si12 57.26(3) . . ?
Si18 Si11 Si12 100.89(4) . . ?
Si10 Si11 Si12 57.05(3) . . ?
Si15 Si11 Si14 101.49(4) . . ?
Si18 Si11 Si14 56.62(3) . . ?
Si10 Si11 Si14 56.78(3) . . ?
Si12 Si11 Si14 89.41(4) . . ?
Si16 Si12 Si10 109.45(4) . . ?
Si16 Si12 Si15 64.04(3) . . ?
Si10 Si12 Si15 110.10(4) . . ?
Si16 Si12 Si11 101.79(4) . . ?
Si10 Si12 Si11 57.46(3) . . ?
Si15 Si12 Si11 57.13(3) . . ?
Si16 Si12 Si13 56.72(3) . . ?
Si10 Si12 Si13 57.43(3) . . ?
Si15 Si12 Si13 102.45(4) . . ?
Si11 Si12 Si13 90.89(4) . . ?
Si16 Si12 K5 64.97(3) . . ?
Si10 Si12 K5 174.39(4) . . ?
Si15 Si12 K5 68.54(3) . . ?
Si11 Si12 K5 123.16(4) . . ?
Si13 Si12 K5 117.20(4) . . ?
Si16 Si12 K6 60.93(3) . . ?
Si10 Si12 K6 110.81(4) . . ?
Si15 Si12 K6 119.15(4) . . ?
Si11 Si12 K6 156.54(4) . . ?
Si13 Si12 K6 66.63(3) . . ?
K5 Si12 K6 66.39(2) . . ?
Si16 Si13 Si17 63.80(3) . . ?
Si16 Si13 Si10 109.24(5) . . ?
Si17 Si13 Si10 109.41(4) . . ?
Si16 Si13 Si12 56.94(3) . . ?
Si17 Si13 Si12 101.86(4) . . ?
Si10 Si13 Si12 56.98(3) . . ?
Si16 Si13 Si14 100.73(4) . . ?
Si17 Si13 Si14 56.84(3) . . ?
Si10 Si13 Si14 56.70(3) . . ?
Si12 Si13 Si14 89.21(4) . . ?
Si16 Si13 K6 63.60(3) . . ?
Si17 Si13 K6 119.15(4) . . ?
Si10 Si13 K6 114.96(4) . . ?
Si12 Si13 K6 72.33(3) . . ?
Si14 Si13 K6 160.26(4) . . ?
Si18 Si14 Si17 64.23(4) . . ?
Si18 Si14 Si10 110.05(4) . . ?
Si17 Si14 Si10 110.07(4) . . ?
Si18 Si14 Si11 57.30(3) . . ?
Si17 Si14 Si11 102.73(4) . . ?
Si10 Si14 Si11 57.39(3) . . ?
Si18 Si14 Si13 101.72(4) . . ?
Si17 Si14 Si13 56.89(3) . . ?
Si10 Si14 Si13 57.35(3) . . ?
Si11 Si14 Si13 90.48(4) . . ?
Si11 Si15 Si12 65.60(4) . . ?
Si11 Si15 Cu2 113.09(4) . . ?
Si12 Si15 Cu2 112.20(4) . . ?
Si11 Si15 Si18 58.36(3) . . ?
Si12 Si15 Si18 103.13(4) . . ?
Cu2 Si15 Si18 57.98(3) . . ?
Si11 Si15 Si16 103.23(4) . . ?
Si12 Si15 Si16 57.63(3) . . ?
Cu2 Si15 Si16 57.69(3) . . ?
Si18 Si15 Si16 88.81(4) . . ?
Si11 Si15 K5 134.33(4) . . ?
Si12 Si15 K5 72.03(3) . . ?
Cu2 Si15 K5 97.79(3) . . ?
Si18 Si15 K5 152.35(4) . . ?
Si16 Si15 K5 65.31(3) . . ?
Si13 Si16 Si12 66.34(4) . . ?
Si13 Si16 Cu2 114.30(4) . . ?
Si12 Si16 Cu2 113.64(4) . . ?
Si13 Si16 Si17 58.38(3) . . ?
Si12 Si16 Si17 104.63(4) . . ?
Cu2 Si16 Si17 59.09(3) . . ?
Si13 Si16 Si15 105.19(4) . . ?
Si12 Si16 Si15 58.33(3) . . ?
Cu2 Si16 Si15 58.51(3) . . ?
Si17 Si16 Si15 91.21(4) . . ?
Si13 Si16 K6 76.91(3) . . ?
Si12 Si16 K6 80.60(3) . . ?
Cu2 Si16 K6 164.22(4) . . ?
Si17 Si16 K6 125.91(4) . . ?
Si15 Si16 K6 131.46(4) . . ?
Si13 Si16 K5 134.68(4) . . ?
Si12 Si16 K5 75.19(3) . . ?
Cu2 Si16 K5 102.27(3) . . ?
Si17 Si16 K5 160.09(4) . . ?
Si15 Si16 K5 71.54(3) . . ?
K6 Si16 K5 73.95(2) . . ?
Si14 Si17 Si13 66.27(3) . . ?
Si14 Si17 Cu2 112.14(4) . . ?
Si13 Si17 Cu2 112.51(4) . . ?
Si14 Si17 Si16 103.10(4) . . ?
Si13 Si17 Si16 57.81(3) . . ?
Cu2 Si17 Si16 57.77(3) . . ?
Si14 Si17 Si18 57.74(3) . . ?
Si13 Si17 Si18 103.73(4) . . ?
Cu2 Si17 Si18 57.63(3) . . ?
Si16 Si17 Si18 88.86(4) . . ?
Si14 Si18 Cu2 113.49(4) . . ?
Si14 Si18 Si11 66.08(4) . . ?
Cu2 Si18 Si11 113.59(4) . . ?
Si14 Si18 Si15 104.47(4) . . ?
Cu2 Si18 Si15 58.65(3) . . ?
Si11 Si18 Si15 58.21(3) . . ?
Si14 Si18 Si17 58.02(3) . . ?
Cu2 Si18 Si17 58.79(3) . . ?
Si11 Si18 Si17 104.54(4) . . ?
Si15 Si18 Si17 91.13(4) . . ?
Si14 Si18 K4 92.42(3) . 1_655 ?
Cu2 Si18 K4 132.48(3) . 1_655 ?
Si11 Si18 K4 113.25(4) . 1_655 ?
Si15 Si18 K4 153.38(4) . 1_655 ?
Si17 Si18 K4 115.39(4) . 1_655 ?
C4 Cu2 Si16 129.45(8) . . ?
C4 Cu2 Si18 135.00(8) . . ?
Si16 Cu2 Si18 95.51(3) . . ?
C4 Cu2 Si15 132.97(9) . . ?
Si16 Cu2 Si15 63.80(3) . . ?
Si18 Cu2 Si15 63.36(3) . . ?
C4 Cu2 Si17 130.17(9) . . ?
Si16 Cu2 Si17 63.14(3) . . ?
Si18 Cu2 Si17 63.58(3) . . ?
Si15 Cu2 Si17 96.74(3) . . ?
C4 N3 C6 111.7(2) . . ?
C4 N3 C301 124.4(2) . . ?
C6 N3 C301 123.2(2) . . ?
N4 C4 N3 102.9(2) . . ?
N4 C4 Cu2 129.3(2) . . ?
N3 C4 Cu2 127.8(2) . . ?
C4 N4 C5 111.9(2) . . ?
C4 N4 C401 123.6(2) . . ?
C5 N4 C401 124.4(2) . . ?
C6 C5 N4 106.5(2) . . ?
C6 C5 H5 126.8 . . ?
N4 C5 H5 126.8 . . ?
C5 C6 N3 107.0(3) . . ?
C5 C6 H6 126.5 . . ?
N3 C6 H6 126.5 . . ?
C302 C301 C306 124.0(3) . . ?
C302 C301 N3 119.4(3) . . ?
C306 C301 N3 116.7(3) . . ?
C301 C302 C303 116.3(3) . . ?
C301 C302 C307 121.8(3) . . ?
C303 C302 C307 121.8(3) . . ?
C304 C303 C302 121.7(3) . . ?
C304 C303 K4 74.80(19) . 1_655 ?
C302 C303 K4 118.33(19) . 1_655 ?
C304 C303 H303 119.2 . . ?
C302 C303 H303 119.2 . . ?
K4 C303 H303 77.4 1_655 . ?
C303 C304 C305 120.1(3) . . ?
C303 C304 K4 82.38(19) . 1_655 ?
C305 C304 K4 113.9(2) . 1_655 ?
C303 C304 H304 119.9 . . ?
C305 C304 H304 119.9 . . ?
K4 C304 H304 74.1 1_655 . ?
C304 C305 C306 121.2(3) . . ?
C304 C305 H306 119.4 . . ?
C306 C305 H306 119.4 . . ?
C305 C306 C301 116.6(3) . . ?
C305 C306 C310 120.8(3) . . ?
C301 C306 C310 122.6(3) . . ?
C302 C307 C309 114.0(3) . . ?
C302 C307 C308 110.8(3) . . ?
C309 C307 C308 110.8(3) . . ?
C302 C307 H307 106.9 . . ?
C309 C307 H307 106.9 . . ?
C308 C307 H307 106.9 . . ?
C307 C308 H30F 109.5 . . ?
C307 C308 H30G 109.5 . . ?
H30F C308 H30G 109.5 . . ?
C307 C308 H30H 109.5 . . ?
H30F C308 H30H 109.5 . . ?
H30G C308 H30H 109.5 . . ?
C307 C309 H30I 109.5 . . ?
C307 C309 H30J 109.5 . . ?
H30I C309 H30J 109.5 . . ?
C307 C309 H30K 109.5 . . ?
H30I C309 H30K 109.5 . . ?
H30J C309 H30K 109.5 . . ?
C306 C310 C311 112.6(3) . . ?
C306 C310 C312 111.8(3) . . ?
C311 C310 C312 110.3(3) . . ?
C306 C310 H310 107.3 . . ?
C311 C310 H310 107.3 . . ?
C312 C310 H310 107.3 . . ?
C310 C311 H31F 109.5 . . ?
C310 C311 H31G 109.5 . . ?
H31F C311 H31G 109.5 . . ?
C310 C311 H31H 109.5 . . ?
H31F C311 H31H 109.5 . . ?
H31G C311 H31H 109.5 . . ?
C310 C312 H31I 109.5 . . ?
C310 C312 H31J 109.5 . . ?
H31I C312 H31J 109.5 . . ?
C310 C312 H31K 109.5 . . ?
H31I C312 H31K 109.5 . . ?
H31J C312 H31K 109.5 . . ?
C402 C401 C406 123.2(3) . . ?
C402 C401 N4 118.2(3) . . ?
C406 C401 N4 118.6(3) . . ?
C403 C402 C401 117.5(3) . . ?
C403 C402 C407 120.2(3) . . ?
C401 C402 C407 122.2(3) . . ?
C404 C403 C402 120.5(3) . . ?
C404 C403 K5 87.31(19) . . ?
C402 C403 K5 97.93(19) . . ?
C404 C403 H403 115.3 . . ?
C402 C403 H403 115.3 . . ?
K5 C403 H403 115.3 . . ?
C405 C404 C403 120.5(3) . . ?
C405 C404 K5 107.3(2) . . ?
C403 C404 K5 69.48(18) . . ?
C405 C404 H404 119.7 . . ?
C403 C404 H404 119.7 . . ?
K5 C404 H404 93.0 . . ?
C404 C405 C406 121.6(3) . . ?
C404 C405 H405 119.2 . . ?
C406 C405 H405 119.2 . . ?
C405 C406 C401 116.5(3) . . ?
C405 C406 C410 122.4(3) . . ?
C401 C406 C410 121.0(3) . . ?
C409 C407 C402 110.8(3) . . ?
C409 C407 C408 111.2(4) . . ?
C402 C407 C408 111.6(3) . . ?
C409 C407 H407 107.7 . . ?
C402 C407 H407 107.7 . . ?
C408 C407 H407 107.7 . . ?
C407 C408 H40C 109.5 . . ?
C407 C408 H40D 109.5 . . ?
H40C C408 H40D 109.5 . . ?
C407 C408 H40E 109.5 . . ?
H40C C408 H40E 109.5 . . ?
H40D C408 H40E 109.5 . . ?
C407 C409 H40F 109.5 . . ?
C407 C409 H40G 109.5 . . ?
H40F C409 H40G 109.5 . . ?
C407 C409 H40H 109.5 . . ?
H40F C409 H40H 109.5 . . ?
H40G C409 H40H 109.5 . . ?
C412 C410 C406 114.0(3) . . ?
C412 C410 C411 109.6(3) . . ?
C406 C410 C411 111.7(3) . . ?
C412 C410 H410 107.1 . . ?
C406 C410 H410 107.1 . . ?
C411 C410 H410 107.1 . . ?
C410 C411 H41C 109.5 . . ?
C410 C411 H41D 109.5 . . ?
H41C C411 H41D 109.5 . . ?
C410 C411 H41E 109.5 . . ?
H41C C411 H41E 109.5 . . ?
H41D C411 H41E 109.5 . . ?
C410 C412 H41F 109.5 . . ?
C410 C412 H41G 109.5 . . ?
H41F C412 H41G 109.5 . . ?
C410 C412 H41H 109.5 . . ?
H41F C412 H41H 109.5 . . ?
H41G C412 H41H 109.5 . . ?
O3 K1 O6 97.54(7) . . ?
O3 K1 O1 134.09(6) . . ?
O6 K1 O1 122.71(6) . . ?
O3 K1 O5 119.49(7) . . ?
O6 K1 O5 60.00(6) . . ?
O1 K1 O5 100.75(6) . . ?
O3 K1 O2 94.25(6) . . ?
O6 K1 O2 101.54(6) . . ?
O1 K1 O2 59.37(6) . . ?
O5 K1 O2 142.07(6) . . ?
O3 K1 O4 60.68(6) . . ?
O6 K1 O4 137.41(6) . . ?
O1 K1 O4 95.21(6) . . ?
O5 K1 O4 97.28(6) . . ?
O2 K1 O4 115.30(6) . . ?
O3 K1 N6 60.27(7) . . ?
O6 K1 N6 61.26(6) . . ?
O1 K1 N6 118.25(7) . . ?
O5 K1 N6 120.46(7) . . ?
O2 K1 N6 59.93(6) . . ?
O4 K1 N6 119.90(7) . . ?
O3 K1 N5 120.51(7) . . ?
O6 K1 N5 118.59(7) . . ?
O1 K1 N5 61.06(6) . . ?
O5 K1 N5 59.55(6) . . ?
O2 K1 N5 119.49(7) . . ?
O4 K1 N5 60.81(6) . . ?
N6 K1 N5 179.17(7) . . ?
C7 N5 C19 109.2(2) . . ?
C7 N5 C18 110.5(3) . . ?
C19 N5 C18 109.2(2) . . ?
C7 N5 K1 107.79(17) . . ?
C19 N5 K1 111.27(18) . . ?
C18 N5 K1 108.90(17) . . ?
C12 N6 C24 109.5(2) . . ?
C12 N6 C13 109.8(2) . . ?
C24 N6 C13 110.1(3) . . ?
C12 N6 K1 110.96(18) . . ?
C24 N6 K1 107.59(18) . . ?
C13 N6 K1 108.86(17) . . ?
C8 O1 C9 110.5(2) . . ?
C8 O1 K1 116.60(17) . . ?
C9 O1 K1 114.68(16) . . ?
C10 O2 C11 111.2(2) . . ?
C10 O2 K1 116.15(16) . . ?
C11 O2 K1 116.17(17) . . ?
C15 O3 C14 111.0(2) . . ?
C15 O3 K1 114.99(18) . . ?
C14 O3 K1 119.30(17) . . ?
C16 O4 C17 111.0(2) . . ?
C16 O4 K1 111.23(17) . . ?
C17 O4 K1 113.10(16) . . ?
C20 O5 C21 111.6(2) . . ?
C20 O5 K1 117.72(18) . . ?
C21 O5 K1 114.88(17) . . ?
C22 O6 C23 110.6(2) . . ?
C22 O6 K1 113.76(17) . . ?
C23 O6 K1 117.48(17) . . ?
N5 C7 C8 114.7(3) . . ?
N5 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N5 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O1 C8 C7 110.7(3) . . ?
O1 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O1 C9 C10 109.6(2) . . ?
O1 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O1 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O2 C10 C9 109.9(2) . . ?
O2 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O2 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O2 C11 C12 109.4(2) . . ?
O2 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
O2 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N6 C12 C11 114.2(3) . . ?
N6 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
N6 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N6 C13 C14 113.5(3) . . ?
N6 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N6 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
O3 C14 C13 108.2(3) . . ?
O3 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
O3 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O3 C15 C16 109.1(3) . . ?
O3 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O3 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O4 C16 C15 109.5(3) . . ?
O4 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
O4 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
O4 C17 C18 109.0(2) . . ?
O4 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O4 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N5 C18 C17 112.9(3) . . ?
N5 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
N5 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
N5 C19 C20 113.8(2) . . ?
N5 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N5 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O5 C20 C19 109.7(3) . . ?
O5 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
O5 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O5 C21 C22 110.1(3) . . ?
O5 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
O5 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
O6 C22 C21 108.7(3) . . ?
O6 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
O6 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O6 C23 C24 109.5(3) . . ?
O6 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
O6 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
N6 C24 C23 114.3(3) . . ?
N6 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
N6 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
O9 K2 O11 118.86(6) . . ?
O9 K2 O12 95.35(7) . . ?
O11 K2 O12 59.84(6) . . ?
O9 K2 O8 96.93(6) . . ?
O11 K2 O8 138.32(6) . . ?
O12 K2 O8 98.70(6) . . ?
O9 K2 O10 59.90(6) . . ?
O11 K2 O10 96.06(6) . . ?
O12 K2 O10 133.37(6) . . ?
O8 K2 O10 121.51(6) . . ?
O9 K2 O7 136.29(7) . . ?
O11 K2 O7 100.04(6) . . ?
O12 K2 O7 122.62(6) . . ?
O8 K2 O7 59.58(6) . . ?
O10 K2 O7 99.21(6) . . ?
O9 K2 N7 120.38(7) . . ?
O11 K2 N7 60.88(7) . . ?
O12 K2 N7 120.05(7) . . ?
O8 K2 N7 119.98(7) . . ?
O10 K2 N7 61.00(6) . . ?
O7 K2 N7 61.07(6) . . ?
O9 K2 N8 60.11(7) . . ?
O11 K2 N8 119.47(7) . . ?
O12 K2 N8 60.19(7) . . ?
O8 K2 N8 59.32(7) . . ?
O10 K2 N8 119.41(7) . . ?
O7 K2 N8 118.21(7) . . ?
N7 K2 N8 179.28(7) . . ?
C26 O7 C27 110.3(2) . . ?
C26 O7 K2 114.20(16) . . ?
C27 O7 K2 112.41(16) . . ?
C29 O8 C28 111.9(2) . . ?
C29 O8 K2 119.79(17) . . ?
C28 O8 K2 117.15(17) . . ?
C32 O9 C33 111.9(2) . . ?
C32 O9 K2 118.96(17) . . ?
C33 O9 K2 116.69(17) . . ?
C35 O10 C34 111.1(2) . . ?
C35 O10 K2 116.15(17) . . ?
C34 O10 K2 112.84(17) . . ?
C38 O11 C39 112.3(2) . . ?
C38 O11 K2 115.33(18) . . ?
C39 O11 K2 116.10(17) . . ?
C41 O12 C40 111.0(2) . . ?
C41 O12 K2 120.06(18) . . ?
C40 O12 K2 114.43(17) . . ?
C25 N7 C37 109.6(2) . . ?
C25 N7 C36 109.6(2) . . ?
C37 N7 C36 109.5(2) . . ?
C25 N7 K2 109.35(17) . . ?
C37 N7 K2 109.69(18) . . ?
C36 N7 K2 109.12(17) . . ?
C30 N8 C31 109.8(3) . . ?
C30 N8 C42 109.9(2) . . ?
C31 N8 C42 110.3(3) . . ?
C30 N8 K2 110.10(18) . . ?
C31 N8 K2 108.24(18) . . ?
C42 N8 K2 108.55(18) . . ?
N7 C25 C26 114.3(3) . . ?
N7 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N7 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O7 C26 C25 109.3(3) . . ?
O7 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
O7 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
O7 C27 C28 109.8(3) . . ?
O7 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O7 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O8 C28 C27 110.0(2) . . ?
O8 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
O8 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O8 C29 C30 108.6(3) . . ?
O8 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O8 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.3 . . ?
N8 C30 C29 114.3(3) . . ?
N8 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
N8 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
N8 C31 C32 114.1(3) . . ?
N8 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
N8 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O9 C32 C31 108.7(3) . . ?
O9 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
O9 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O9 C33 C34 109.5(3) . . ?
O9 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O9 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O10 C34 C33 108.9(3) . . ?
O10 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O10 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O10 C35 C36 109.0(2) . . ?
O10 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
O10 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
N7 C36 C35 114.0(3) . . ?
N7 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
N7 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.6 . . ?
N7 C37 C38 113.6(3) . . ?
N7 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
N7 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
O11 C38 C37 109.5(3) . . ?
O11 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
O11 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
O11 C39 C40 110.3(3) . . ?
O11 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
O11 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
O12 C40 C39 108.8(3) . . ?
O12 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O12 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O12 C41 C42 110.0(3) . . ?
O12 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
O12 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
N8 C42 C41 114.6(3) . . ?
N8 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
N8 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
O17 K3 O15 117.71(6) . . ?
O17 K3 O18 59.60(6) . . ?
O15 K3 O18 95.37(6) . . ?
O17 K3 O16 95.74(6) . . ?
O15 K3 O16 59.17(6) . . ?
O18 K3 O16 133.00(6) . . ?
O17 K3 O13 99.76(6) . . ?
O15 K3 O13 137.10(6) . . ?
O18 K3 O13 122.66(6) . . ?
O16 K3 O13 99.17(6) . . ?
O17 K3 O14 137.57(6) . . ?
O15 K3 O14 100.41(6) . . ?
O18 K3 O14 101.16(6) . . ?
O16 K3 O14 120.75(6) . . ?
O13 K3 O14 56.64(5) . . ?
O17 K3 N10 121.10(6) . . ?
O15 K3 N10 61.16(6) . . ?
O18 K3 N10 61.96(6) . . ?
O16 K3 N10 119.31(7) . . ?
O13 K3 N10 117.21(6) . . ?
O14 K3 N10 61.16(6) . . ?
O17 K3 N9 60.84(6) . . ?
O15 K3 N9 120.03(7) . . ?
O18 K3 N9 119.67(6) . . ?
O16 K3 N9 61.45(7) . . ?
O13 K3 N9 60.20(6) . . ?
O14 K3 N9 116.19(6) . . ?
N10 K3 N9 177.33(7) . . ?
O17 K3 N12 150.55(7) . . ?
O15 K3 N12 68.92(7) . . ?
O18 K3 N12 149.69(7) . . ?
O16 K3 N12 61.76(7) . . ?
O13 K3 N12 68.19(7) . . ?
O14 K3 N12 59.04(6) . . ?
N10 K3 N12 87.76(7) . . ?
N9 K3 N12 90.52(7) . . ?
C43 N9 C54 110.1(2) . . ?
C43 N9 C60 109.0(2) . . ?
C54 N9 C60 109.8(2) . . ?
C43 N9 K3 110.29(17) . . ?
C54 N9 K3 108.17(17) . . ?
C60 N9 K3 109.52(16) . . ?
C49 N10 C48 108.7(2) . . ?
C49 N10 C55 109.2(2) . . ?
C48 N10 C55 109.3(2) . . ?
C49 N10 K3 110.54(17) . . ?
C48 N10 K3 110.61(16) . . ?
C55 N10 K3 108.48(16) . . ?
C45 O13 C44 111.4(2) . . ?
C45 O13 K3 118.65(16) . . ?
C44 O13 K3 115.36(17) . . ?
C47 O14 C46 111.0(2) . . ?
C47 O14 K3 111.62(16) . . ?
C46 O14 K3 117.58(16) . . ?
C51 O15 C50 112.2(2) . . ?
C51 O15 K3 119.23(17) . . ?
C50 O15 K3 114.93(17) . . ?
C52 O16 C53 110.6(2) . . ?
C52 O16 K3 110.87(16) . . ?
C53 O16 K3 115.31(17) . . ?
C59 O17 C58 111.8(2) . . ?
C59 O17 K3 117.91(16) . . ?
C58 O17 K3 119.51(16) . . ?
C57 O18 C56 110.8(2) . . ?
C57 O18 K3 111.37(16) . . ?
C56 O18 K3 113.17(15) . . ?
N9 C43 C44 114.9(3) . . ?
N9 C43 H43A 108.6 . . ?
C44 C43 H43A 108.6 . . ?
N9 C43 H43B 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H43A C43 H43B 107.5 . . ?
O13 C44 C43 109.3(2) . . ?
O13 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
O13 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
O13 C45 C46 109.0(2) . . ?
O13 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O13 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
O14 C46 C45 109.2(2) . . ?
O14 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
O14 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
O14 C47 C48 109.5(2) . . ?
O14 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
O14 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
N10 C48 C47 114.3(2) . . ?
N10 C48 H48A 108.7 . . ?
C47 C48 H48A 108.7 . . ?
N10 C48 H48B 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
N10 C49 C50 113.8(2) . . ?
N10 C49 H49A 108.8 . . ?
C50 C49 H49A 108.8 . . ?
N10 C49 H49B 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
O15 C50 C49 109.4(2) . . ?
O15 C50 H50A 109.8 . . ?
C49 C50 H50A 109.8 . . ?
O15 C50 H50B 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
O15 C51 C52 108.5(2) . . ?
O15 C51 H51A 110.0 . . ?
C52 C51 H51A 110.0 . . ?
O15 C51 H51B 110.0 . . ?
C52 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
O16 C52 C51 109.0(3) . . ?
O16 C52 H52A 109.9 . . ?
C51 C52 H52A 109.9 . . ?
O16 C52 H52B 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
O16 C53 C54 110.4(3) . . ?
O16 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
O16 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
N9 C54 C53 114.6(3) . . ?
N9 C54 H54A 108.6 . . ?
C53 C54 H54A 108.6 . . ?
N9 C54 H54B 108.6 . . ?
C53 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
N10 C55 C56 113.4(2) . . ?
N10 C55 H55A 108.9 . . ?
C56 C55 H55A 108.9 . . ?
N10 C55 H55B 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
O18 C56 C55 109.3(2) . . ?
O18 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
O18 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
O18 C57 C58 109.2(2) . . ?
O18 C57 H57A 109.8 . . ?
C58 C57 H57A 109.8 . . ?
O18 C57 H57B 109.8 . . ?
C58 C57 H57B 109.8 . . ?
H57A C57 H57B 108.3 . . ?
O17 C58 C57 108.8(2) . . ?
O17 C58 H58A 109.9 . . ?
C57 C58 H58A 109.9 . . ?
O17 C58 H58B 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O17 C59 C60 108.9(2) . . ?
O17 C59 H59A 109.9 . . ?
C60 C59 H59A 109.9 . . ?
O17 C59 H59B 109.9 . . ?
C60 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
N9 C60 C59 113.7(2) . . ?
N9 C60 H60A 108.8 . . ?
C59 C60 H60A 108.8 . . ?
N9 C60 H60B 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
H11C N11 H11D 109.5 . . ?
H11C N11 H11E 109.5 . . ?
H11D N11 H11E 109.5 . . ?
K3 N12 H12C 109.4 . . ?
K3 N12 H12D 109.5 . . ?
H12C N12 H12D 109.5 . . ?
K3 N12 H12E 109.5 . . ?
H12C N12 H12E 109.5 . . ?
H12D N12 H12E 109.5 . . ?
N13 K4 C104 103.58(9) . 1_545 ?
N13 K4 C105 84.48(9) . 1_545 ?
C104 K4 C105 24.18(8) 1_545 1_545 ?
N13 K4 C304 157.92(9) . 1_455 ?
C104 K4 C304 83.93(9) 1_545 1_455 ?
C105 K4 C304 106.95(9) 1_545 1_455 ?
N13 K4 Si2 101.14(7) . 1_545 ?
C104 K4 Si2 130.17(6) 1_545 1_545 ?
C105 K4 Si2 121.88(6) 1_545 1_545 ?
C304 K4 Si2 88.94(6) 1_455 1_545 ?
N13 K4 C303 136.61(9) . 1_455 ?
C104 K4 C303 101.57(9) 1_545 1_455 ?
C105 K4 C303 125.71(8) 1_545 1_455 ?
C304 K4 C303 22.83(8) 1_455 1_455 ?
Si2 K4 C303 88.56(6) 1_545 1_455 ?
N13 K4 Si6 86.44(6) . 1_545 ?
C104 K4 Si6 99.18(6) 1_545 1_545 ?
C105 K4 Si6 83.35(6) 1_545 1_545 ?
C304 K4 Si6 113.17(6) 1_455 1_545 ?
Si2 K4 Si6 40.37(2) 1_545 1_545 ?
C303 K4 Si6 123.48(6) 1_455 1_545 ?
N13 K4 Si18 73.21(6) . 1_455 ?
C104 K4 Si18 81.68(6) 1_545 1_455 ?
C105 K4 Si18 90.05(6) 1_545 1_455 ?
C304 K4 Si18 87.67(6) 1_455 1_455 ?
Si2 K4 Si18 147.36(3) 1_545 1_455 ?
C303 K4 Si18 76.19(6) 1_455 1_455 ?
Si6 K4 Si18 159.15(3) 1_545 1_455 ?
N13 K4 Si9 128.10(7) . 1_545 ?
C104 K4 Si9 91.94(6) 1_545 1_545 ?
C105 K4 Si9 92.29(6) 1_545 1_545 ?
C304 K4 Si9 71.39(6) 1_455 1_545 ?
Si2 K4 Si9 39.85(2) 1_545 1_545 ?
C303 K4 Si9 85.31(6) 1_455 1_545 ?
Si6 K4 Si9 41.91(2) 1_545 1_545 ?
Si18 K4 Si9 158.69(3) 1_455 1_545 ?
K4 N13 H13C 109.5 . . ?
K4 N13 H13D 109.4 . . ?
H13C N13 H13D 109.5 . . ?
K4 N13 H13E 109.5 . . ?
H13C N13 H13E 109.5 . . ?
H13D N13 H13E 109.5 . . ?
N14 K5 N15 80.12(11) . . ?
N14 K5 C403 76.99(10) . . ?
N15 K5 C403 141.46(10) . . ?
N14 K5 Si16 166.90(8) . . ?
N15 K5 Si16 109.80(7) . . ?
C403 K5 Si16 90.06(6) . . ?
N14 K5 C404 89.43(10) . . ?
N15 K5 C404 164.53(10) . . ?
C403 K5 C404 23.21(8) . . ?
Si16 K5 C404 79.06(6) . . ?
N14 K5 Si4 77.18(7) . . ?
N15 K5 Si4 111.48(8) . . ?
C403 K5 Si4 93.15(6) . . ?
Si16 K5 Si4 105.83(3) . . ?
C404 K5 Si4 76.78(6) . . ?
N14 K5 Si15 139.53(8) . . ?
N15 K5 Si15 71.65(7) . . ?
C403 K5 Si15 108.22(6) . . ?
Si16 K5 Si15 43.15(2) . . ?
C404 K5 Si15 110.99(6) . . ?
Si4 K5 Si15 140.03(3) . . ?
N14 K5 Si12 152.97(8) . . ?
N15 K5 Si12 75.43(8) . . ?
C403 K5 Si12 129.87(6) . . ?
Si16 K5 Si12 39.84(2) . . ?
C404 K5 Si12 116.74(6) . . ?
Si4 K5 Si12 101.17(3) . . ?
Si15 K5 Si12 39.44(2) . . ?
N14 K5 K6 129.67(7) . . ?
N15 K5 K6 122.38(8) . . ?
C403 K5 K6 96.03(7) . . ?
Si16 K5 K6 52.77(2) . . ?
C404 K5 K6 73.09(6) . . ?
Si4 K5 K6 53.20(2) . . ?
Si15 K5 K6 90.37(2) . . ?
Si12 K5 K6 58.98(2) . . ?
K5 N14 H14C 109.5 . . ?
K5 N14 H14D 109.4 . . ?
H14C N14 H14D 109.5 . . ?
K5 N14 H14E 109.5 . . ?
H14C N14 H14E 109.5 . . ?
H14D N14 H14E 109.5 . . ?
K5 N15 H15C 109.5 . . ?
K5 N15 H15D 109.5 . . ?
H15C N15 H15D 109.5 . . ?
K5 N15 H15E 109.5 . . ?
H15C N15 H15E 109.5 . . ?
H15D N15 H15E 109.5 . . ?
H16C N16 H16D 109.5 . . ?
H16C N16 H16E 109.5 . . ?
H16D N16 H16E 109.5 . . ?
C204 K6 N17 99.79(9) . . ?
C204 K6 Si16 104.77(6) . . ?
N17 K6 Si16 106.78(6) . . ?
C204 K6 C205 23.81(8) . . ?
N17 K6 C205 119.84(9) . . ?
Si16 K6 C205 107.64(6) . . ?
C204 K6 Si7 106.93(6) . . ?
N17 K6 Si7 70.69(6) . . ?
Si16 K6 Si7 148.16(3) . . ?
C205 K6 Si7 100.21(6) . . ?
C204 K6 Si4 141.12(6) . . ?
N17 K6 Si4 89.82(7) . . ?
Si16 K6 Si4 108.28(3) . . ?
C205 K6 Si4 122.70(6) . . ?
Si7 K6 Si4 41.43(2) . . ?
C204 K6 C203 23.39(8) . . ?
N17 K6 C203 79.37(9) . . ?
Si16 K6 C203 121.84(6) . . ?
C205 K6 C203 40.54(8) . . ?
Si7 K6 C203 89.43(6) . . ?
Si4 K6 C203 129.78(6) . . ?
C204 K6 Si8 102.95(6) . . ?
N17 K6 Si8 114.55(7) . . ?
Si16 K6 Si8 124.50(3) . . ?
C205 K6 Si8 82.42(6) . . ?
Si7 K6 Si8 44.09(2) . . ?
Si4 K6 Si8 40.36(2) . . ?
C203 K6 Si8 101.35(6) . . ?
C204 K6 Si13 79.25(6) . . ?
N17 K6 Si13 82.14(6) . . ?
Si16 K6 Si13 39.49(2) . . ?
C205 K6 Si13 95.06(6) . . ?
Si7 K6 Si13 152.74(3) . . ?
Si4 K6 Si13 139.59(3) . . ?
C203 K6 Si13 87.65(6) . . ?
Si8 K6 Si13 162.10(3) . . ?
C204 K6 Si12 119.52(6) . . ?
N17 K6 Si12 69.39(6) . . ?
Si16 K6 Si12 38.47(2) . . ?
C205 K6 Si12 135.70(6) . . ?
Si7 K6 Si12 122.24(3) . . ?
Si4 K6 Si12 99.17(3) . . ?
C203 K6 Si12 121.32(6) . . ?
Si8 K6 Si12 136.46(3) . . ?
Si13 K6 Si12 41.04(2) . . ?
C204 K6 K5 153.65(7) . . ?
N17 K6 K5 100.80(6) . . ?
Si16 K6 K5 53.28(2) . . ?
C205 K6 K5 139.27(6) . . ?
Si7 K6 K5 95.32(2) . . ?
Si4 K6 K5 55.17(2) . . ?
C203 K6 K5 175.02(6) . . ?
Si8 K6 K5 83.15(2) . . ?
Si13 K6 K5 87.45(2) . . ?
Si12 K6 K5 54.632(19) . . ?
K6 N17 H17C 109.5 . . ?
K6 N17 H17D 109.5 . . ?
H17C N17 H17D 109.5 . . ?
K6 N17 H17E 109.5 . . ?
H17C N17 H17E 109.5 . . ?
H17D N17 H17E 109.5 . . ?
H18C N18 H18D 109.5 . . ?
H18C N18 H18E 109.5 . . ?
H18D N18 H18E 109.5 . . ?
H19C N19 H19D 109.5 . . ?
H19C N19 H19E 109.5 . . ?
H19D N19 H19E 109.5 . . ?
H20C N20 H20D 109.5 . . ?
H20C N20 H20E 109.5 . . ?
H20D N20 H20E 109.5 . . ?
H21C N21 H21D 109.5 . . ?
H21C N21 H21E 109.5 . . ?
H21D N21 H21E 109.5 . . ?
H22C N22 H22D 109.5 . . ?
H22C N22 H22E 109.5 . . ?
H22D N22 H22E 109.5 . . ?
H23C N23 H23D 109.5 . . ?
H23C N23 H23E 109.5 . . ?
H23D N23 H23E 109.5 . . ?
H24C N24 H24D 109.5 . . ?
H24C N24 H24E 109.5 . . ?
H24D N24 H24E 109.5 . . ?
H25C N25 H25D 109.5 . . ?
H25C N25 H25E 109.5 . . ?
H25D N25 H25E 109.5 . . ?
H26C N26 H26D 109.5 . . ?
H26C N26 H26E 109.5 . . ?
H26D N26 H26E 109.5 . . ?
H27C N27 H27D 109.5 . . ?
H27C N27 H27E 109.5 . . ?
H27D N27 H27E 109.5 . . ?
H28C N28 H28D 109.5 . . ?
H28C N28 H28E 109.5 . . ?
H28D N28 H28E 109.5 . . ?
H29C N29 H29D 109.5 . . ?
H29C N29 H29E 109.5 . . ?
H29D N29 H29E 109.5 . . ?
H30C N30 H30D 109.5 . . ?
H30C N30 H30E 109.5 . . ?
H30D N30 H30E 109.5 . . ?
H31C N31 H31D 109.5 . . ?
H31C N31 H31E 109.5 . . ?
H31D N31 H31E 109.5 . . ?
H32C N32 H32D 109.5 . . ?
H32C N32 H32E 109.5 . . ?
H32D N32 H32E 109.5 . . ?
H33C N33 H33D 109.5 . . ?
H33C N33 H33E 109.5 . . ?
H33D N33 H33E 109.5 . . ?
H34C N34 H34D 109.5 . . ?
H34C N34 H34E 109.5 . . ?
H34D N34 H34E 109.5 . . ?
H35C N35 H35D 109.5 . . ?
H35C N35 H35E 109.5 . . ?
H35D N35 H35E 109.5 . . ?
H36C N36 H36D 109.5 . . ?
H36C N36 H36E 109.5 . . ?
H36D N36 H36E 109.5 . . ?

_refine_diff_density_max         0.988
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.069


#============================================================================== 
# END of CIF  
#============================================================================== 
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ammonia'
_chemical_properties_physical    Air-sensitive,Moisture-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_FSG-331
_database_code_depnum_ccdc_archive 'CCDC 1566680'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
;
2(C27 H36 Cu N2 Si9), 3(C18 H36 K0.96 N2 O6 Rb0.05), 26(H3 N), 3 (K0.30 Rb2.70)
;
_chemical_formula_sum            'C108 H258 Cu2 K3.15 N36 O18 Rb2.85 Si18'

_chemical_formula_weight         3348.94

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'
Rb Rb -0.9393 2.9676 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   17.1296(3)
_cell_length_b                   18.1554(3)
_cell_length_c                   30.7960(5)
_cell_angle_alpha                86.8990(10)
_cell_angle_beta                 81.149(2)
_cell_angle_gamma                65.729(2)
_cell_volume                     8626.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    35621
_cell_measurement_theta_min      2.9170
_cell_measurement_theta_max      29.0463

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             3555
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 

 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Xcalibur 3'
_diffrn_measurement_method       'ω and π scans'
_diffrn_detector_area_resol_mean 16.0238
_diffrn_reflns_number            205952
_diffrn_reflns_av_unetI/netI     0.1597
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.918
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_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             33838
_reflns_number_gt                16153
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_cell_refinement       
; 
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_data_reduction        
; 
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'DIAMOND 3.2k'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33838
_refine_ls_number_parameters     1726
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_restrained_S_all      0.851
_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
Si1 Si 0.41509(8) 0.79323(8) 0.18391(4) 0.0297(3) Uani 1 1 d . . . . .
Si2 Si 0.30545(8) 0.90840(7) 0.22555(4) 0.0261(3) Uani 1 1 d . . . . .
Si3 Si 0.47321(8) 0.87778(7) 0.21516(4) 0.0271(3) Uani 1 1 d . . . . .
Si4 Si 0.50156(8) 0.72891(7) 0.24127(4) 0.0277(3) Uani 1 1 d . . . . .
Si5 Si 0.33796(8) 0.75971(7) 0.25083(4) 0.0269(3) Uani 1 1 d . . . . .
Si6 Si 0.37059(8) 0.95379(7) 0.27687(4) 0.0240(3) Uani 1 1 d . . . . .
Si7 Si 0.50749(7) 0.83005(7) 0.28738(4) 0.0244(3) Uani 1 1 d . . . . .
Si8 Si 0.41417(8) 0.74790(7) 0.31241(4) 0.0241(3) Uani 1 1 d . . . . .
Si9 Si 0.27706(7) 0.87367(7) 0.30155(4) 0.0242(3) Uani 1 1 d . . . . .
Cu1 Cu 0.38364(3) 0.87733(3) 0.34443(2) 0.02458(14) Uani 1 1 d . . . . .
N1 N 0.3156(2) 0.97953(19) 0.42491(11) 0.0224(8) Uani 1 1 d . . . . .
C1 C 0.3750(2) 0.9111(2) 0.40399(13) 0.0193(10) Uani 1 1 d . . . . .
N2 N 0.4287(2) 0.87468(18) 0.43454(11) 0.0187(8) Uani 1 1 d . . . . .
C2 C 0.4030(3) 0.9203(2) 0.47297(14) 0.0275(11) Uani 1 1 d . . . . .
H2 H 0.4305 0.9077 0.4986 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3318(3) 0.9854(3) 0.46681(14) 0.0262(11) Uani 1 1 d . . . . .
H3 H 0.2985 1.0278 0.4874 0.031 Uiso 1 1 calc R U . . .
C101 C 0.2375(2) 1.0338(2) 0.40766(13) 0.0218(10) Uani 1 1 d . . . . .
C102 C 0.1663(3) 1.0141(2) 0.41622(14) 0.0248(10) Uani 1 1 d . . . . .
C103 C 0.0899(3) 1.0677(3) 0.40134(15) 0.0363(12) Uani 1 1 d . . . . .
H103 H 0.0395 1.0569 0.4070 0.044 Uiso 1 1 calc R U . . .
C104 C 0.0870(3) 1.1357(3) 0.37857(15) 0.0361(12) Uani 1 1 d . . . . .
H104 H 0.0350 1.1711 0.3683 0.043 Uiso 1 1 calc R U . . .
C105 C 0.1588(3) 1.1530(3) 0.37057(15) 0.0340(12) Uani 1 1 d . . . . .
H105 H 0.1553 1.2007 0.3551 0.041 Uiso 1 1 calc R U . . .
C106 C 0.2373(3) 1.1020(2) 0.38477(14) 0.0256(10) Uani 1 1 d . . . . .
C107 C 0.1680(3) 0.9392(3) 0.44138(15) 0.0356(12) Uani 1 1 d . . . . .
H107 H 0.2299 0.9004 0.4405 0.043 Uiso 1 1 calc R U . . .
C108 C 0.1217(3) 0.8971(3) 0.42140(16) 0.0507(15) Uani 1 1 d . . . . .
H10C H 0.1381 0.8938 0.3894 0.076 Uiso 1 1 calc R U . . .
H10D H 0.0590 0.9277 0.4286 0.076 Uiso 1 1 calc R U . . .
H10E H 0.1379 0.8424 0.4333 0.076 Uiso 1 1 calc R U . . .
C109 C 0.1292(4) 0.9598(3) 0.48964(17) 0.0642(17) Uani 1 1 d . . . . .
H10F H 0.0701 1.0018 0.4914 0.096 Uiso 1 1 calc R U . . .
H10G H 0.1646 0.9796 0.5037 0.096 Uiso 1 1 calc R U . . .
H10H H 0.1279 0.9114 0.5048 0.096 Uiso 1 1 calc R U . . .
C110 C 0.3146(3) 1.1234(2) 0.37765(14) 0.0308(11) Uani 1 1 d . . . . .
H110 H 0.3678 1.0722 0.3777 0.037 Uiso 1 1 calc R U . . .
C111 C 0.3100(3) 1.1765(3) 0.41555(15) 0.0430(13) Uani 1 1 d . . . . .
H11F H 0.3578 1.1938 0.4096 0.065 Uiso 1 1 calc R U . . .
H11G H 0.3146 1.1457 0.4429 0.065 Uiso 1 1 calc R U . . .
H11H H 0.2548 1.2241 0.4185 0.065 Uiso 1 1 calc R U . . .
C112 C 0.3231(3) 1.1655(3) 0.33395(15) 0.0411(13) Uani 1 1 d . . . . .
H11I H 0.3266 1.1309 0.3097 0.062 Uiso 1 1 calc R U . . .
H11J H 0.3757 1.1756 0.3306 0.062 Uiso 1 1 calc R U . . .
H11K H 0.2725 1.2169 0.3335 0.062 Uiso 1 1 calc R U . . .
C201 C 0.5034(3) 0.7982(2) 0.42914(13) 0.0234(10) Uani 1 1 d . . . . .
C202 C 0.5848(3) 0.8000(2) 0.41997(14) 0.0237(10) Uani 1 1 d . . . . .
C203 C 0.6568(3) 0.7257(3) 0.41825(14) 0.0336(12) Uani 1 1 d . . . . .
H203 H 0.7133 0.7247 0.4127 0.040 Uiso 1 1 calc R U . . .
C204 C 0.6470(3) 0.6546(3) 0.42449(15) 0.0374(12) Uani 1 1 d . . . . .
H204 H 0.6966 0.6048 0.4235 0.045 Uiso 1 1 calc R U . . .
C205 C 0.5651(3) 0.6550(3) 0.43229(14) 0.0342(12) Uani 1 1 d . . . . .
H205 H 0.5596 0.6050 0.4362 0.041 Uiso 1 1 calc R U . . .
C206 C 0.4906(3) 0.7263(2) 0.43456(13) 0.0252(10) Uani 1 1 d . . . . .
C207 C 0.5977(3) 0.8777(2) 0.41270(14) 0.0281(11) Uani 1 1 d . . . . .
H207 H 0.5407 0.9217 0.4080 0.034 Uiso 1 1 calc R U . . .
C208 C 0.6249(3) 0.9006(3) 0.45318(15) 0.0424(13) Uani 1 1 d . . . . .
H20F H 0.6807 0.8585 0.4586 0.064 Uiso 1 1 calc R U . . .
H20G H 0.5811 0.9060 0.4788 0.064 Uiso 1 1 calc R U . . .
H20H H 0.6304 0.9521 0.4481 0.064 Uiso 1 1 calc R U . . .
C209 C 0.6630(3) 0.8731(3) 0.37162(15) 0.0400(13) Uani 1 1 d . . . . .
H20I H 0.6445 0.8585 0.3460 0.060 Uiso 1 1 calc R U . . .
H20J H 0.7202 0.8322 0.3758 0.060 Uiso 1 1 calc R U . . .
H20K H 0.6659 0.9258 0.3668 0.060 Uiso 1 1 calc R U . . .
C210 C 0.4008(3) 0.7270(2) 0.44333(14) 0.0303(11) Uani 1 1 d . . . . .
H210 H 0.3629 0.7722 0.4260 0.036 Uiso 1 1 calc R U . . .
C211 C 0.3966(3) 0.6494(3) 0.42929(15) 0.0399(13) Uani 1 1 d . . . . .
H21F H 0.3362 0.6557 0.4339 0.060 Uiso 1 1 calc R U . . .
H21G H 0.4306 0.6042 0.4468 0.060 Uiso 1 1 calc R U . . .
H21H H 0.4202 0.6384 0.3981 0.060 Uiso 1 1 calc R U . . .
C212 C 0.3634(3) 0.7449(3) 0.49172(16) 0.0553(16) Uani 1 1 d . . . . .
H21I H 0.3621 0.7968 0.5000 0.083 Uiso 1 1 calc R U . . .
H21J H 0.3996 0.7020 0.5097 0.083 Uiso 1 1 calc R U . . .
H21K H 0.3045 0.7474 0.4966 0.083 Uiso 1 1 calc R U . . .
Si10 Si 0.97568(8) 0.47278(7) 0.27302(4) 0.0292(3) Uani 1 1 d . . . . .
Si11 Si 0.98700(8) 0.37148(7) 0.22055(4) 0.0304(3) Uani 1 1 d . . . . .
Si12 Si 0.84132(8) 0.49846(7) 0.24525(4) 0.0263(3) Uani 1 1 d . . . . .
Si13 Si 0.85928(8) 0.46746(7) 0.32860(4) 0.0270(3) Uani 1 1 d . . . . .
Si14 Si 1.00561(8) 0.33974(7) 0.30409(4) 0.0293(3) Uani 1 1 d . . . . .
Si15 Si 0.84534(8) 0.37247(7) 0.21896(4) 0.0261(3) Uani 1 1 d . . . . .
Si16 Si 0.75991(7) 0.43709(7) 0.29321(4) 0.0242(3) Uani 1 1 d . . . . .
Si17 Si 0.87130(8) 0.32963(7) 0.33488(4) 0.0268(3) Uani 1 1 d . . . . .
Si18 Si 0.95625(8) 0.26477(7) 0.26035(4) 0.0276(3) Uani 1 1 d . . . . .
Cu2 Cu 0.80333(3) 0.29518(3) 0.27886(2) 0.02567(14) Uani 1 1 d . . . . .
N3 N 0.7607(2) 0.15103(18) 0.28588(11) 0.0203(8) Uani 1 1 d . . . . .
C4 C 0.7328(3) 0.2333(2) 0.28482(13) 0.0229(10) Uani 1 1 d . . . . .
N4 N 0.6449(2) 0.25975(19) 0.28862(11) 0.0242(8) Uani 1 1 d . . . . .
C5 C 0.6199(3) 0.1953(2) 0.29199(14) 0.0285(11) Uani 1 1 d . . . . .
H5 H 0.5625 0.1989 0.2947 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6922(3) 0.1275(3) 0.29066(14) 0.0273(11) Uani 1 1 d . . . . .
H6 H 0.6960 0.0738 0.2926 0.033 Uiso 1 1 calc R U . . .
C301 C 0.8483(3) 0.0949(2) 0.28945(14) 0.0214(10) Uani 1 1 d . . . . .
C302 C 0.9075(3) 0.0681(2) 0.25125(15) 0.0273(11) Uani 1 1 d . . . . .
C303 C 0.9897(3) 0.0117(3) 0.25639(17) 0.0364(12) Uani 1 1 d . . . . .
H303 H 1.0318 -0.0088 0.2311 0.044 Uiso 1 1 calc R U . . .
C304 C 1.0116(3) -0.0151(3) 0.29719(18) 0.0397(13) Uani 1 1 d . . . . .
H304 H 1.0684 -0.0540 0.2997 0.048 Uiso 1 1 calc R U . . .
C305 C 0.9520(3) 0.0137(2) 0.33461(16) 0.0312(11) Uani 1 1 d . . . . .
H305 H 0.9682 -0.0055 0.3626 0.037 Uiso 1 1 calc R U . . .
C306 C 0.8679(3) 0.0711(2) 0.33159(15) 0.0250(10) Uani 1 1 d . . . . .
C307 C 0.8834(3) 0.0956(3) 0.20612(15) 0.0376(12) Uani 1 1 d . . . . .
H307 H 0.8386 0.1524 0.2094 0.045 Uiso 1 1 calc R U . . .
C308 C 0.8415(3) 0.0454(3) 0.18894(17) 0.0590(16) Uani 1 1 d . . . . .
H30F H 0.8228 0.0667 0.1606 0.089 Uiso 1 1 calc R U . . .
H30G H 0.7913 0.0482 0.2100 0.089 Uiso 1 1 calc R U . . .
H30H H 0.8835 -0.0110 0.1851 0.089 Uiso 1 1 calc R U . . .
C309 C 0.9568(3) 0.0967(4) 0.17307(17) 0.0671(17) Uani 1 1 d . . . . .
H30I H 0.9968 0.0412 0.1646 0.101 Uiso 1 1 calc R U . . .
H30J H 0.9874 0.1233 0.1860 0.101 Uiso 1 1 calc R U . . .
H30K H 0.9341 0.1264 0.1470 0.101 Uiso 1 1 calc R U . . .
C310 C 0.8030(3) 0.1044(2) 0.37218(14) 0.0292(11) Uani 1 1 d . . . . .
H310 H 0.7487 0.1452 0.3624 0.035 Uiso 1 1 calc R U . . .
C311 C 0.7801(3) 0.0409(3) 0.39792(16) 0.0472(14) Uani 1 1 d . . . . .
H31F H 0.7562 0.0159 0.3792 0.071 Uiso 1 1 calc R U . . .
H31G H 0.7370 0.0662 0.4236 0.071 Uiso 1 1 calc R U . . .
H31H H 0.8322 -0.0006 0.4077 0.071 Uiso 1 1 calc R U . . .
C312 C 0.8346(3) 0.1489(3) 0.40196(15) 0.0421(13) Uani 1 1 d . . . . .
H31I H 0.8453 0.1923 0.3854 0.063 Uiso 1 1 calc R U . . .
H31J H 0.8882 0.1107 0.4119 0.063 Uiso 1 1 calc R U . . .
H31K H 0.7902 0.1720 0.4275 0.063 Uiso 1 1 calc R U . . .
C401 C 0.5852(3) 0.3442(2) 0.28964(15) 0.0263(11) Uani 1 1 d . . . . .
C402 C 0.5448(3) 0.3752(3) 0.25325(15) 0.0286(11) Uani 1 1 d . . . . .
C403 C 0.4910(3) 0.4568(3) 0.25459(17) 0.0377(12) Uani 1 1 d . . . . .
H403 H 0.4616 0.4803 0.2303 0.045 Uiso 1 1 calc R U . . .
C404 C 0.4791(3) 0.5046(3) 0.29009(17) 0.0370(12) Uani 1 1 d . . . . .
H404 H 0.4431 0.5607 0.2899 0.044 Uiso 1 1 calc R U . . .
C405 C 0.5197(3) 0.4707(3) 0.32622(16) 0.0320(12) Uani 1 1 d . . . . .
H405 H 0.5103 0.5042 0.3509 0.038 Uiso 1 1 calc R U . . .
C406 C 0.5730(3) 0.3903(3) 0.32743(15) 0.0279(11) Uani 1 1 d . . . . .
C407 C 0.5582(3) 0.3241(3) 0.21361(16) 0.0425(13) Uani 1 1 d . . . . .
H407 H 0.5959 0.2670 0.2203 0.051 Uiso 1 1 calc R U . . .
C408 C 0.4723(4) 0.3253(4) 0.2031(3) 0.114(3) Uani 1 1 d . U . . .
H40C H 0.4363 0.3794 0.1935 0.172 Uiso 1 1 calc R U . . .
H40D H 0.4414 0.3114 0.2295 0.172 Uiso 1 1 calc R U . . .
H40E H 0.4846 0.2859 0.1797 0.172 Uiso 1 1 calc R U . . .
C409 C 0.6033(5) 0.3493(4) 0.17444(19) 0.097(2) Uani 1 1 d . . . . .
H40F H 0.6023 0.3215 0.1482 0.145 Uiso 1 1 calc R U . . .
H40G H 0.6635 0.3351 0.1785 0.145 Uiso 1 1 calc R U . . .
H40H H 0.5740 0.4078 0.1708 0.145 Uiso 1 1 calc R U . . .
C410 C 0.6174(3) 0.3523(3) 0.36697(14) 0.0325(11) Uani 1 1 d . . . . .
H410 H 0.6794 0.3185 0.3556 0.039 Uiso 1 1 calc R U . . .
C411 C 0.5801(3) 0.2956(3) 0.39157(15) 0.0378(12) Uani 1 1 d . . . . .
H41C H 0.5739 0.2607 0.3704 0.057 Uiso 1 1 calc R U . . .
H41D H 0.5233 0.3277 0.4082 0.057 Uiso 1 1 calc R U . . .
H41E H 0.6193 0.2623 0.4119 0.057 Uiso 1 1 calc R U . . .
C412 C 0.6166(3) 0.4132(3) 0.39972(15) 0.0476(14) Uani 1 1 d . . . . .
H41F H 0.6448 0.4468 0.3847 0.071 Uiso 1 1 calc R U . . .
H41G H 0.6479 0.3842 0.4238 0.071 Uiso 1 1 calc R U . . .
H41H H 0.5567 0.4477 0.4116 0.071 Uiso 1 1 calc R U . . .
K4 K 0.30156(5) 0.15422(5) 0.02284(3) 0.0243(4) Uani 0.936(3) 1 d . . P . .
Rb4 Rb 0.30156(5) 0.15422(5) 0.02284(3) 0.0243(4) Uani 0.064(3) 1 d . . P . .
N5 N 0.3929(2) 0.2248(2) -0.04636(12) 0.0280(9) Uani 1 1 d . . . . .
N6 N 0.2114(2) 0.0820(2) 0.09144(12) 0.0329(9) Uani 1 1 d . . . . .
O1 O 0.31403(17) 0.11406(16) -0.06640(9) 0.0261(7) Uani 1 1 d . . . . .
O2 O 0.20219(18) 0.07352(16) -0.00227(10) 0.0300(7) Uani 1 1 d . . . . .
O3 O 0.16691(19) 0.25586(17) 0.08577(10) 0.0375(8) Uani 1 1 d . . . . .
O4 O 0.23024(18) 0.32554(16) 0.01078(10) 0.0323(8) Uani 1 1 d . . . . .
O5 O 0.47482(18) 0.13231(16) 0.02656(10) 0.0345(8) Uani 1 1 d . . . . .
O6 O 0.39960(19) 0.04205(17) 0.08183(10) 0.0336(8) Uani 1 1 d . . . . .
C7 C 0.4108(3) 0.1795(3) -0.08746(15) 0.0343(12) Uani 1 1 d . . . . .
H7A H 0.4599 0.1266 -0.0854 0.041 Uiso 1 1 calc R U . . .
H7B H 0.4290 0.2095 -0.1119 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3358(3) 0.1652(3) -0.09850(14) 0.0333(12) Uani 1 1 d . . . . .
H8A H 0.2852 0.2175 -0.0993 0.040 Uiso 1 1 calc R U . . .
H8B H 0.3511 0.1395 -0.1279 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2422(3) 0.1015(2) -0.07702(14) 0.0278(11) Uani 1 1 d . . . . .
H9A H 0.2547 0.0813 -0.1076 0.033 Uiso 1 1 calc R U . . .
H9B H 0.1902 0.1532 -0.0745 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2263(3) 0.0418(3) -0.04634(15) 0.0333(12) Uani 1 1 d . . . . .
H10A H 0.1794 0.0295 -0.0548 0.040 Uiso 1 1 calc R U . . .
H10B H 0.2793 -0.0090 -0.0480 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1884(3) 0.0170(3) 0.02859(15) 0.0368(12) Uani 1 1 d . . . . .
H11A H 0.2438 -0.0300 0.0305 0.044 Uiso 1 1 calc R U . . .
H11B H 0.1477 -0.0025 0.0188 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1518(3) 0.0569(3) 0.07271(15) 0.0374(12) Uani 1 1 d . . . . .
H12A H 0.0976 0.1051 0.0701 0.045 Uiso 1 1 calc R U . . .
H12B H 0.1370 0.0191 0.0932 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1621(3) 0.1417(3) 0.12691(15) 0.0444(13) Uani 1 1 d . . . . .
H13A H 0.2029 0.1462 0.1450 0.053 Uiso 1 1 calc R U . . .
H13B H 0.1227 0.1221 0.1460 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1095(3) 0.2242(3) 0.11013(15) 0.0394(13) Uani 1 1 d . . . . .
H14A H 0.0699 0.2203 0.0910 0.047 Uiso 1 1 calc R U . . .
H14B H 0.0743 0.2608 0.1351 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1208(3) 0.3353(2) 0.07135(16) 0.0359(12) Uani 1 1 d . . . . .
H15A H 0.0830 0.3697 0.0966 0.043 Uiso 1 1 calc R U . . .
H15B H 0.0837 0.3344 0.0498 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1839(3) 0.3694(3) 0.05034(15) 0.0370(12) Uani 1 1 d . . . . .
H16A H 0.1524 0.4272 0.0437 0.044 Uiso 1 1 calc R U . . .
H16B H 0.2248 0.3651 0.0708 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2917(3) 0.3551(3) -0.00947(15) 0.0375(12) Uani 1 1 d . . . . .
H17A H 0.3350 0.3471 0.0103 0.045 Uiso 1 1 calc R U . . .
H17B H 0.2622 0.4137 -0.0149 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3365(3) 0.3108(3) -0.05250(15) 0.0375(12) Uani 1 1 d . . . . .
H18A H 0.2922 0.3141 -0.0707 0.045 Uiso 1 1 calc R U . . .
H18B H 0.3719 0.3378 -0.0687 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4750(3) 0.2189(3) -0.03395(16) 0.0364(12) Uani 1 1 d . . . . .
H19A H 0.4624 0.2634 -0.0132 0.044 Uiso 1 1 calc R U . . .
H19B H 0.5116 0.2263 -0.0605 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5247(3) 0.1405(3) -0.01330(16) 0.0380(13) Uani 1 1 d . . . . .
H20A H 0.5372 0.0952 -0.0335 0.046 Uiso 1 1 calc R U . . .
H20B H 0.5804 0.1391 -0.0072 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5239(3) 0.0636(3) 0.05077(16) 0.0405(13) Uani 1 1 d . . . . .
H21A H 0.5758 0.0692 0.0577 0.049 Uiso 1 1 calc R U . . .
H21B H 0.5434 0.0139 0.0328 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4693(3) 0.0572(3) 0.09248(16) 0.0388(13) Uani 1 1 d . . . . .
H22A H 0.5045 0.0126 0.1105 0.047 Uiso 1 1 calc R U . . .
H22B H 0.4467 0.1081 0.1097 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3515(3) 0.0269(3) 0.12111(15) 0.0437(13) Uani 1 1 d . . . . .
H23A H 0.3286 0.0742 0.1412 0.052 Uiso 1 1 calc R U . . .
H23B H 0.3898 -0.0205 0.1364 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2781(3) 0.0110(3) 0.10917(15) 0.0414(13) Uani 1 1 d . . . . .
H24A H 0.3016 -0.0332 0.0871 0.050 Uiso 1 1 calc R U . . .
H24B H 0.2507 -0.0075 0.1356 0.050 Uiso 1 1 calc R U . . .
K5 K 0.10232(5) 0.60375(5) 0.43179(3) 0.0238(4) Uani 0.958(3) 1 d . . P . .
Rb5 Rb 0.10232(5) 0.60375(5) 0.43179(3) 0.0238(4) Uani 0.042(3) 1 d . . P . .
N7 N 0.2611(2) 0.47261(19) 0.38670(11) 0.0257(9) Uani 1 1 d . . . . .
N8 N -0.0609(2) 0.7365(2) 0.47842(11) 0.0290(9) Uani 1 1 d . . . . .
O7 O 0.09604(18) 0.45280(16) 0.41323(9) 0.0276(7) Uani 1 1 d . . . . .
O8 O -0.05805(17) 0.58899(16) 0.44385(9) 0.0298(7) Uani 1 1 d . . . . .
O9 O 0.04125(18) 0.75995(16) 0.39741(10) 0.0323(7) Uani 1 1 d . . . . .
O10 O 0.17699(18) 0.63339(16) 0.34818(9) 0.0287(7) Uani 1 1 d . . . . .
O11 O 0.25504(18) 0.54637(16) 0.47031(9) 0.0297(7) Uani 1 1 d . . . . .
O12 O 0.09842(18) 0.65274(17) 0.51794(9) 0.0311(7) Uani 1 1 d . . . . .
C25 C 0.2485(3) 0.3971(2) 0.38847(16) 0.0351(12) Uani 1 1 d . . . . .
H25A H 0.2562 0.3738 0.4181 0.042 Uiso 1 1 calc R U . . .
H25B H 0.2940 0.3581 0.3671 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1611(3) 0.4067(3) 0.37867(15) 0.0335(12) Uani 1 1 d . . . . .
H26A H 0.1499 0.4346 0.3503 0.040 Uiso 1 1 calc R U . . .
H26B H 0.1601 0.3529 0.3764 0.040 Uiso 1 1 calc R U . . .
C27 C 0.0129(3) 0.4637(3) 0.40419(15) 0.0324(12) Uani 1 1 d . . . . .
H27A H 0.0114 0.4104 0.4008 0.039 Uiso 1 1 calc R U . . .
H27B H 0.0012 0.4935 0.3764 0.039 Uiso 1 1 calc R U . . .
C28 C -0.0550(3) 0.5101(3) 0.44105(16) 0.0358(12) Uani 1 1 d . . . . .
H28A H -0.1121 0.5136 0.4360 0.043 Uiso 1 1 calc R U . . .
H28B H -0.0416 0.4816 0.4691 0.043 Uiso 1 1 calc R U . . .
C29 C -0.1261(3) 0.6376(3) 0.47677(15) 0.0326(12) Uani 1 1 d . . . . .
H29A H -0.1116 0.6180 0.5064 0.039 Uiso 1 1 calc R U . . .
H29B H -0.1807 0.6335 0.4734 0.039 Uiso 1 1 calc R U . . .
C30 C -0.1371(3) 0.7229(2) 0.47203(15) 0.0317(11) Uani 1 1 d . . . . .
H30A H -0.1515 0.7414 0.4423 0.038 Uiso 1 1 calc R U . . .
H30B H -0.1868 0.7565 0.4936 0.038 Uiso 1 1 calc R U . . .
C31 C -0.0669(3) 0.8144(3) 0.45946(16) 0.0393(13) Uani 1 1 d . . . . .
H31A H -0.0269 0.8311 0.4722 0.047 Uiso 1 1 calc R U . . .
H31B H -0.1263 0.8556 0.4681 0.047 Uiso 1 1 calc R U . . .
C32 C -0.0456(3) 0.8131(3) 0.41009(16) 0.0389(12) Uani 1 1 d . . . . .
H32A H -0.0841 0.7951 0.3969 0.047 Uiso 1 1 calc R U . . .
H32B H -0.0552 0.8681 0.3994 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0692(3) 0.7670(3) 0.35198(15) 0.0362(12) Uani 1 1 d . . . . .
H33A H 0.0579 0.8240 0.3451 0.043 Uiso 1 1 calc R U . . .
H33B H 0.0366 0.7495 0.3339 0.043 Uiso 1 1 calc R U . . .
C34 C 0.1630(3) 0.7158(2) 0.34160(15) 0.0344(12) Uani 1 1 d . . . . .
H34A H 0.1841 0.7239 0.3107 0.041 Uiso 1 1 calc R U . . .
H34B H 0.1953 0.7310 0.3609 0.041 Uiso 1 1 calc R U . . .
C35 C 0.2659(3) 0.5812(2) 0.33425(15) 0.0328(11) Uani 1 1 d . . . . .
H35A H 0.3036 0.5926 0.3518 0.039 Uiso 1 1 calc R U . . .
H35B H 0.2827 0.5905 0.3029 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2765(3) 0.4952(2) 0.34063(14) 0.0315(11) Uani 1 1 d . . . . .
H36A H 0.2360 0.4859 0.3242 0.038 Uiso 1 1 calc R U . . .
H36B H 0.3360 0.4590 0.3278 0.038 Uiso 1 1 calc R U . . .
C37 C 0.3356(3) 0.4613(3) 0.40869(15) 0.0340(12) Uani 1 1 d . . . . .
H37A H 0.3571 0.5030 0.3983 0.041 Uiso 1 1 calc R U . . .
H37B H 0.3826 0.4079 0.4001 0.041 Uiso 1 1 calc R U . . .
C38 C 0.3154(3) 0.4662(3) 0.45727(15) 0.0327(12) Uani 1 1 d . . . . .
H38A H 0.2903 0.4271 0.4681 0.039 Uiso 1 1 calc R U . . .
H38B H 0.3691 0.4523 0.4702 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2443(3) 0.5592(3) 0.51603(15) 0.0353(12) Uani 1 1 d . . . . .
H39A H 0.3007 0.5503 0.5249 0.042 Uiso 1 1 calc R U . . .
H39B H 0.2240 0.5199 0.5318 0.042 Uiso 1 1 calc R U . . .
C40 C 0.1806(3) 0.6427(3) 0.52817(15) 0.0359(12) Uani 1 1 d . . . . .
H40A H 0.1763 0.6522 0.5600 0.043 Uiso 1 1 calc R U . . .
H40B H 0.1996 0.6822 0.5117 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0322(3) 0.7266(3) 0.53569(16) 0.0405(13) Uani 1 1 d . . . . .
H41A H 0.0447 0.7725 0.5230 0.049 Uiso 1 1 calc R U . . .
H41B H 0.0307 0.7277 0.5679 0.049 Uiso 1 1 calc R U . . .
C42 C -0.0539(3) 0.7352(3) 0.52564(15) 0.0364(12) Uani 1 1 d . . . . .
H42A H -0.0663 0.6899 0.5393 0.044 Uiso 1 1 calc R U . . .
H42B H -0.0989 0.7859 0.5395 0.044 Uiso 1 1 calc R U . . .
K6 K 0.11549(5) 0.68664(5) 0.11010(3) 0.0224(4) Uani 0.955(3) 1 d . . P . .
Rb6 Rb 0.11549(5) 0.68664(5) 0.11010(3) 0.0224(4) Uani 0.045(3) 1 d . . P . .
N9 N 0.2462(2) 0.7520(2) 0.07576(11) 0.0254(9) Uani 1 1 d . . . . .
N10 N -0.0187(2) 0.62560(19) 0.14074(11) 0.0243(8) Uani 1 1 d . . . . .
O13 O 0.10866(17) 0.76405(16) 0.02434(9) 0.0276(7) Uani 1 1 d . . . . .
O14 O -0.02936(17) 0.72691(15) 0.06000(9) 0.0250(7) Uani 1 1 d . . . . .
O15 O 0.02501(17) 0.72691(15) 0.19544(9) 0.0258(7) Uani 1 1 d . . . . .
O16 O 0.12767(18) 0.80811(16) 0.16054(9) 0.0284(7) Uani 1 1 d . . . . .
O17 O 0.29026(17) 0.58396(16) 0.10171(9) 0.0287(7) Uani 1 1 d . . . . .
O18 O 0.16898(17) 0.51668(16) 0.12047(9) 0.0270(7) Uani 1 1 d . . . . .
C43 C 0.2437(3) 0.7713(3) 0.02894(15) 0.0331(12) Uani 1 1 d . . . . .
H43A H 0.2732 0.7203 0.0117 0.040 Uiso 1 1 calc R U . . .
H43B H 0.2766 0.8049 0.0204 0.040 Uiso 1 1 calc R U . . .
C44 C 0.1544(3) 0.8149(3) 0.01705(15) 0.0353(12) Uani 1 1 d . . . . .
H44A H 0.1228 0.8647 0.0352 0.042 Uiso 1 1 calc R U . . .
H44B H 0.1581 0.8307 -0.0142 0.042 Uiso 1 1 calc R U . . .
C45 C 0.0280(3) 0.7999(2) 0.00757(14) 0.0289(11) Uani 1 1 d . . . . .
H45A H 0.0379 0.8116 -0.0241 0.035 Uiso 1 1 calc R U . . .
H45B H -0.0097 0.8514 0.0233 0.035 Uiso 1 1 calc R U . . .
C46 C -0.0141(3) 0.7421(3) 0.01414(13) 0.0282(11) Uani 1 1 d . . . . .
H46A H -0.0697 0.7651 0.0022 0.034 Uiso 1 1 calc R U . . .
H46B H 0.0237 0.6909 -0.0017 0.034 Uiso 1 1 calc R U . . .
C47 C -0.0666(3) 0.6695(2) 0.06748(14) 0.0291(11) Uani 1 1 d . . . . .
H47A H -0.0243 0.6162 0.0555 0.035 Uiso 1 1 calc R U . . .
H47B H -0.1181 0.6865 0.0523 0.035 Uiso 1 1 calc R U . . .
C48 C -0.0924(3) 0.6630(3) 0.11605(14) 0.0287(11) Uani 1 1 d . . . . .
H48A H -0.1293 0.7178 0.1282 0.034 Uiso 1 1 calc R U . . .
H48B H -0.1276 0.6308 0.1205 0.034 Uiso 1 1 calc R U . . .
C49 C -0.0508(3) 0.6442(3) 0.18772(14) 0.0313(11) Uani 1 1 d . . . . .
H49A H -0.0111 0.6018 0.2051 0.038 Uiso 1 1 calc R U . . .
H49B H -0.1082 0.6421 0.1945 0.038 Uiso 1 1 calc R U . . .
C50 C -0.0591(3) 0.7258(2) 0.20234(14) 0.0292(11) Uani 1 1 d . . . . .
H50A H -0.0983 0.7692 0.1852 0.035 Uiso 1 1 calc R U . . .
H50B H -0.0836 0.7351 0.2338 0.035 Uiso 1 1 calc R U . . .
C51 C 0.0260(3) 0.7929(2) 0.21760(15) 0.0305(11) Uani 1 1 d . . . . .
H51A H 0.0129 0.7872 0.2497 0.037 Uiso 1 1 calc R U . . .
H51B H -0.0187 0.8441 0.2086 0.037 Uiso 1 1 calc R U . . .
C52 C 0.1134(3) 0.7946(2) 0.20647(14) 0.0293(11) Uani 1 1 d . . . . .
H52A H 0.1161 0.8383 0.2232 0.035 Uiso 1 1 calc R U . . .
H52B H 0.1586 0.7425 0.2143 0.035 Uiso 1 1 calc R U . . .
C53 C 0.2070(3) 0.8185(3) 0.14937(15) 0.0354(12) Uani 1 1 d . . . . .
H53A H 0.2550 0.7716 0.1598 0.043 Uiso 1 1 calc R U . . .
H53B H 0.2021 0.8677 0.1640 0.043 Uiso 1 1 calc R U . . .
C54 C 0.2262(3) 0.8258(3) 0.10060(15) 0.0339(12) Uani 1 1 d . . . . .
H54A H 0.1756 0.8700 0.0903 0.041 Uiso 1 1 calc R U . . .
H54B H 0.2759 0.8412 0.0940 0.041 Uiso 1 1 calc R U . . .
C55 C 0.0199(3) 0.5374(2) 0.13421(14) 0.0268(11) Uani 1 1 d . . . . .
H55A H 0.0257 0.5255 0.1026 0.032 Uiso 1 1 calc R U . . .
H55B H -0.0199 0.5151 0.1505 0.032 Uiso 1 1 calc R U . . .
C56 C 0.1069(3) 0.4959(2) 0.14910(14) 0.0289(11) Uani 1 1 d . . . . .
H56A H 0.1037 0.5127 0.1796 0.035 Uiso 1 1 calc R U . . .
H56B H 0.1249 0.4366 0.1486 0.035 Uiso 1 1 calc R U . . .
C57 C 0.2518(3) 0.4808(2) 0.13478(15) 0.0306(11) Uani 1 1 d . . . . .
H57A H 0.2702 0.4217 0.1373 0.037 Uiso 1 1 calc R U . . .
H57B H 0.2486 0.5027 0.1641 0.037 Uiso 1 1 calc R U . . .
C58 C 0.3160(3) 0.4989(2) 0.10234(15) 0.0327(12) Uani 1 1 d . . . . .
H58A H 0.3745 0.4716 0.1110 0.039 Uiso 1 1 calc R U . . .
H58B H 0.3177 0.4790 0.0728 0.039 Uiso 1 1 calc R U . . .
C59 C 0.3477(3) 0.6068(2) 0.07138(14) 0.0310(11) Uani 1 1 d . . . . .
H59A H 0.3368 0.6036 0.0410 0.037 Uiso 1 1 calc R U . . .
H59B H 0.4083 0.5695 0.0736 0.037 Uiso 1 1 calc R U . . .
C60 C 0.3337(3) 0.6917(2) 0.08164(15) 0.0317(11) Uani 1 1 d . . . . .
H60A H 0.3426 0.6944 0.1124 0.038 Uiso 1 1 calc R U . . .
H60B H 0.3773 0.7056 0.0623 0.038 Uiso 1 1 calc R U . . .
N11 N 0.1967(2) 0.5742(2) 0.01158(13) 0.0525(12) Uani 1 1 d . . . . .
H11C H 0.1567 0.5608 0.0033 0.079 Uiso 1 1 d R U . . .
H11D H 0.2436 0.5295 0.0153 0.079 Uiso 1 1 d R U . . .
H11E H 0.2111 0.6044 -0.0090 0.079 Uiso 1 1 d R U . . .
N12 N -0.0484(3) 0.8781(2) 0.11389(12) 0.0485(11) Uani 1 1 d . . . . .
H12C H -0.0965 0.8774 0.1293 0.073 Uiso 1 1 d R U . . .
H12D H -0.0332 0.9121 0.1266 0.073 Uiso 1 1 d R U . . .
H12E H -0.0583 0.8943 0.0867 0.073 Uiso 1 1 d R U . . .
Rb1 Rb 0.14515(5) 0.08439(5) 0.27403(3) 0.0364(3) Uani 0.712(3) 1 d . . P . .
K1 K 0.14515(5) 0.08439(5) 0.27403(3) 0.0364(3) Uani 0.059(2) 1 d . . P . .
Rb1A Rb 0.17124(17) 0.1211(2) 0.25867(9) 0.0386(10) Uani 0.230(2) 1 d . . P . .
N13 N 0.2067(4) 0.2071(3) 0.2299(2) 0.134(3) Uani 1 1 d . U . . .
H13C H 0.2559 0.1827 0.2117 0.201 Uiso 1 1 d R U . . .
H13D H 0.2160 0.2328 0.2511 0.201 Uiso 1 1 d R U . . .
H13E H 0.1665 0.2426 0.2151 0.201 Uiso 1 1 d R U . . .
Rb2 Rb 0.63578(3) 0.52414(3) 0.20796(2) 0.0347(2) Uani 0.856(3) 1 d . . P . .
K2 K 0.63578(3) 0.52414(3) 0.20796(2) 0.0347(2) Uani 0.144(3) 1 d . . P . .
N14 N 0.5202(3) 0.5766(2) 0.13915(17) 0.0882(19) Uani 1 1 d . . . . .
H14C H 0.5480 0.5650 0.1118 0.132 Uiso 1 1 d R U . . .
H14D H 0.4884 0.6298 0.1420 0.132 Uiso 1 1 d R U . . .
H14E H 0.4857 0.5507 0.1448 0.132 Uiso 1 1 d R U . . .
N15 N 0.7685(4) 0.5136(3) 0.11814(15) 0.104(2) Uani 1 1 d . . . . .
H15C H 0.7504 0.4969 0.0965 0.157 Uiso 1 1 d R U . . .
H15D H 0.8224 0.4787 0.1211 0.157 Uiso 1 1 d R U . . .
H15E H 0.7677 0.5623 0.1118 0.157 Uiso 1 1 d R U . . .
N16 N 0.7121(2) 0.6775(2) 0.17361(13) 0.0534(12) Uani 1 1 d . . . . .
H16C H 0.6968 0.6598 0.1513 0.080 Uiso 1 1 d R U . . .
H16D H 0.6731 0.7273 0.1813 0.080 Uiso 1 1 d R U . . .
H16E H 0.7145 0.6446 0.1963 0.080 Uiso 1 1 d R U . . .
Rb3 Rb 0.63965(3) 0.64014(3) 0.32212(2) 0.0346(2) Uani 0.900(3) 1 d . . P . .
K3 K 0.63965(3) 0.64014(3) 0.32212(2) 0.0346(2) Uani 0.100(3) 1 d . . P . .
N17 N 0.7587(2) 0.7424(2) 0.27546(13) 0.0556(12) Uani 1 1 d . . . . .
H17C H 0.7988 0.7123 0.2541 0.083 Uiso 1 1 d R U . . .
H17D H 0.7845 0.7510 0.2964 0.083 Uiso 1 1 d R U . . .
H17E H 0.7253 0.7896 0.2647 0.083 Uiso 1 1 d R U . . .
N18 N 0.1309(2) 0.5824(2) 0.25820(12) 0.0423(11) Uani 1 1 d . . . . .
H18C H 0.0918 0.5617 0.2650 0.063 Uiso 1 1 d R U . . .
H18D H 0.1198 0.6224 0.2770 0.063 Uiso 1 1 d R U . . .
H18E H 0.1838 0.5440 0.2597 0.063 Uiso 1 1 d R U . . .
N19 N 0.9216(3) 0.4888(2) 0.03467(14) 0.0613(13) Uani 1 1 d . . . . .
H19C H 0.8681 0.5231 0.0306 0.092 Uiso 1 1 d R U . . .
H19D H 0.9187 0.4514 0.0539 0.092 Uiso 1 1 d R U . . .
H19E H 0.9513 0.4649 0.0092 0.092 Uiso 1 1 d R U . . .
N20 N 0.3296(3) 0.5840(2) 0.19862(13) 0.0566(13) Uani 1 1 d . . . . .
H20C H 0.3216 0.5852 0.1707 0.085 Uiso 1 1 d R U . . .
H20D H 0.2957 0.6319 0.2113 0.085 Uiso 1 1 d R U . . .
H20E H 0.3160 0.5458 0.2125 0.085 Uiso 1 1 d R U . . .
N21 N 0.8652(5) 0.2942(4) 0.0985(2) 0.174(3) Uani 1 1 d . U . . .
H21C H 0.8101 0.3089 0.1104 0.261 Uiso 1 1 d R U . . .
H21D H 0.8967 0.2437 0.1061 0.261 Uiso 1 1 d R U . . .
H21E H 0.8854 0.3274 0.1081 0.261 Uiso 1 1 d R U . . .
N22 N 0.9503(3) 0.0278(2) 0.05422(13) 0.0528(12) Uani 1 1 d . . . . .
H22C H 0.9817 -0.0044 0.0738 0.079 Uiso 1 1 d R U . . .
H22D H 0.9857 0.0349 0.0317 0.079 Uiso 1 1 d R U . . .
H22E H 0.9151 0.0755 0.0668 0.079 Uiso 1 1 d R U . . .
N23 N 0.4488(4) 0.4366(4) -0.0109(2) 0.161(3) Uani 1 1 d . U . . .
H23C H 0.5044 0.4211 -0.0081 0.241 Uiso 1 1 d R U . . .
H23D H 0.4207 0.4900 -0.0069 0.241 Uiso 1 1 d R U . . .
H23E H 0.4446 0.4235 -0.0376 0.241 Uiso 1 1 d R U . . .
N24 N 0.4796(6) 0.2825(5) 0.0797(3) 0.258(5) Uani 1 1 d . U . . .
H24C H 0.4862 0.2623 0.0531 0.387 Uiso 1 1 d R U . . .
H24D H 0.5315 0.2685 0.0881 0.387 Uiso 1 1 d R U . . .
H24E H 0.4523 0.3363 0.0792 0.387 Uiso 1 1 d R U . . .
N25 N 0.7296(4) 0.1689(4) 0.0862(2) 0.150(3) Uani 1 1 d . U . . .
H25C H 0.7704 0.1211 0.0763 0.226 Uiso 1 1 d R U . . .
H25D H 0.7510 0.1908 0.1039 0.226 Uiso 1 1 d R U . . .
H25E H 0.7129 0.2016 0.0637 0.226 Uiso 1 1 d R U . . .
N26 N 0.6191(3) 0.1014(3) 0.15953(17) 0.0989(19) Uani 1 1 d . . . . .
H26C H 0.6246 0.0944 0.1307 0.148 Uiso 1 1 d R U . . .
H26D H 0.5688 0.1013 0.1722 0.148 Uiso 1 1 d R U . . .
H26E H 0.6627 0.0613 0.1703 0.148 Uiso 1 1 d R U . . .
N27 N 0.3166(4) 0.2625(3) 0.1482(2) 0.146(3) Uani 1 1 d . U . . .
H27C H 0.3734 0.2325 0.1423 0.218 Uiso 1 1 d R U . . .
H27D H 0.3074 0.3091 0.1607 0.218 Uiso 1 1 d R U . . .
H27E H 0.2933 0.2724 0.1235 0.218 Uiso 1 1 d R U . . .
N28 N 0.7005(3) 0.9009(3) 0.20380(15) 0.0931(18) Uani 1 1 d . . . . .
H28C H 0.7400 0.8781 0.1805 0.140 Uiso 1 1 d R U . . .
H28D H 0.7195 0.9282 0.2195 0.140 Uiso 1 1 d R U . . .
H28E H 0.6509 0.9346 0.1949 0.140 Uiso 1 1 d R U . . .
N29 N 0.4275(3) 0.1218(3) 0.21117(14) 0.0731(15) Uani 1 1 d . . . . .
H29C H 0.3797 0.1398 0.1984 0.110 Uiso 1 1 d R U . . .
H29D H 0.4154 0.1086 0.2388 0.110 Uiso 1 1 d R U . . .
H29E H 0.4682 0.0784 0.1966 0.110 Uiso 1 1 d R U . . .
N30 N 0.5471(3) 0.0274(3) 0.29857(18) 0.0928(19) Uani 1 1 d . . . . .
H30C H 0.5766 -0.0237 0.3061 0.139 Uiso 1 1 d R U . . .
H30D H 0.5444 0.0606 0.3196 0.139 Uiso 1 1 d R U . . .
H30E H 0.5738 0.0378 0.2735 0.139 Uiso 1 1 d R U . . .
N31 N 0.8048(3) 0.9126(2) 0.29042(14) 0.0617(13) Uani 1 1 d . . . . .
H31C H 0.8454 0.8991 0.2669 0.093 Uiso 1 1 d R U . . .
H31D H 0.8285 0.9139 0.3140 0.093 Uiso 1 1 d R U . . .
H31E H 0.7632 0.9613 0.2866 0.093 Uiso 1 1 d R U . . .
N32 N 0.5417(3) 0.1032(3) 0.3955(2) 0.118(2) Uani 1 1 d . U . . .
H32C H 0.5066 0.1396 0.3788 0.177 Uiso 1 1 d R U . . .
H32D H 0.5917 0.1084 0.3930 0.177 Uiso 1 1 d R U . . .
H32E H 0.5168 0.1111 0.4234 0.177 Uiso 1 1 d R U . . .
N33 N 0.4299(5) 0.2476(4) 0.4670(2) 0.163(3) Uani 1 1 d . U . . .
H33C H 0.4150 0.2979 0.4573 0.245 Uiso 1 1 d R U . . .
H33D H 0.4871 0.2238 0.4671 0.245 Uiso 1 1 d R U . . .
H33E H 0.4028 0.2487 0.4942 0.245 Uiso 1 1 d R U . . .
N34 N 0.8908(3) 0.6657(2) 0.34985(15) 0.0675(14) Uani 1 1 d . . . . .
H34C H 0.9112 0.6745 0.3227 0.101 Uiso 1 1 d R U . . .
H34D H 0.8455 0.7104 0.3604 0.101 Uiso 1 1 d R U . . .
H34E H 0.8744 0.6253 0.3495 0.101 Uiso 1 1 d R U . . .
N35 N 0.6560(6) 0.4048(6) 0.0645(3) 0.269(5) Uani 1 1 d . U . . .
H35C H 0.6489 0.4268 0.0907 0.404 Uiso 1 1 d R U . . .
H35D H 0.6070 0.4017 0.0604 0.404 Uiso 1 1 d R U . . .
H35E H 0.6988 0.3553 0.0630 0.404 Uiso 1 1 d R U . . .
N36 N 0.2328(3) 0.3756(3) 0.24455(16) 0.0778(16) Uani 1 1 d . . . . .
H36C H 0.2692 0.3682 0.2196 0.117 Uiso 1 1 d R U . . .
H36D H 0.2575 0.3821 0.2667 0.117 Uiso 1 1 d R U . . .
H36E H 0.1841 0.4195 0.2425 0.117 Uiso 1 1 d R U . . .


_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
Si1 Si4 2.4161(17) . ?
Si1 Si2 2.4215(17) . ?
Si1 Si3 2.4463(16) . ?
Si1 Si5 2.4596(17) . ?
Si2 Si9 2.4197(17) . ?
Si2 Si6 2.4212(16) . ?
Si2 Si5 2.6217(17) . ?
Si2 Si3 2.6631(16) . ?
Si2 K1 3.4670(14) 1_565 ?
Si2 Rb1 3.4670(14) 1_565 ?
Si2 Rb1A 3.694(3) 1_565 ?
Si3 Si7 2.4118(17) . ?
Si3 Si6 2.4222(17) . ?
Si3 Si4 2.6444(17) . ?
Si4 Si8 2.4100(17) . ?
Si4 Si7 2.4245(16) . ?
Si4 Si5 2.5939(17) . ?
Si4 Rb3 3.5547(13) . ?
Si4 Rb2 3.5805(13) . ?
Si5 Si8 2.4155(16) . ?
Si5 Si9 2.4255(16) . ?
Si6 Cu1 2.4251(13) . ?
Si6 Si7 2.5446(16) . ?
Si6 Si9 2.5851(16) . ?
Si6 Rb1A 3.616(2) 1_565 ?
Si6 Rb1 3.6188(13) 1_565 ?
Si6 K1 3.6188(13) 1_565 ?
Si7 Cu1 2.4173(13) . ?
Si7 Si8 2.6137(16) . ?
Si7 Rb3 3.4767(13) . ?
Si8 Cu1 2.4186(12) . ?
Si8 Si9 2.5675(16) . ?
Si8 Rb3 3.5938(13) . ?
Si9 Cu1 2.4355(12) . ?
Si9 K1 3.6867(15) 1_565 ?
Si9 Rb1 3.6867(15) 1_565 ?
Cu1 C1 1.931(4) . ?
N1 C1 1.356(5) . ?
N1 C3 1.379(5) . ?
N1 C101 1.456(5) . ?
C1 N2 1.367(5) . ?
N2 C2 1.388(5) . ?
N2 C201 1.446(5) . ?
C2 C3 1.335(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C101 C106 1.389(5) . ?
C101 C102 1.392(5) . ?
C102 C103 1.400(6) . ?
C102 C107 1.520(6) . ?
C103 C104 1.373(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.374(6) . ?
C104 K1 3.286(4) 1_565 ?
C104 Rb1 3.286(4) 1_565 ?
C104 Rb1A 3.733(6) 1_565 ?
C104 H104 0.9500 . ?
C105 C106 1.403(6) . ?
C105 K1 3.362(4) 1_565 ?
C105 Rb1 3.362(4) 1_565 ?
C105 Rb1A 3.485(5) 1_565 ?
C105 H105 0.9500 . ?
C106 C110 1.510(6) . ?
C107 C108 1.514(5) . ?
C107 C109 1.531(6) . ?
C107 H107 1.0000 . ?
C108 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C110 C111 1.526(6) . ?
C110 C112 1.528(6) . ?
C110 H110 1.0000 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C201 C202 1.393(5) . ?
C201 C206 1.407(5) . ?
C202 C203 1.401(5) . ?
C202 C207 1.515(5) . ?
C203 C204 1.369(6) . ?
C203 Rb3 3.522(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.382(6) . ?
C204 Rb3 3.204(4) . ?
C204 H204 0.9500 . ?
C205 C206 1.391(6) . ?
C205 Rb3 3.420(4) . ?
C205 H205 0.9500 . ?
C206 C210 1.515(6) . ?
C207 C208 1.530(5) . ?
C207 C209 1.536(6) . ?
C207 H207 1.0000 . ?
C208 H20F 0.9800 . ?
C208 H20G 0.9800 . ?
C208 H20H 0.9800 . ?
C209 H20I 0.9800 . ?
C209 H20J 0.9800 . ?
C209 H20K 0.9800 . ?
C210 C212 1.524(6) . ?
C210 C211 1.530(5) . ?
C210 H210 1.0000 . ?
C211 H21F 0.9800 . ?
C211 H21G 0.9800 . ?
C211 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C212 H21J 0.9800 . ?
C212 H21K 0.9800 . ?
Si10 Si14 2.4280(17) . ?
Si10 Si12 2.4344(16) . ?
Si10 Si11 2.4418(17) . ?
Si10 Si13 2.4507(17) . ?
Si11 Si15 2.4272(17) . ?
Si11 Si18 2.4322(17) . ?
Si11 Si14 2.6443(18) . ?
Si11 Si12 2.6451(17) . ?
Si12 Si16 2.4151(16) . ?
Si12 Si15 2.4384(16) . ?
Si12 Si13 2.6354(17) . ?
Si12 Rb2 3.7106(12) . ?
Si12 Rb3 3.8719(13) . ?
Si13 Si16 2.4078(16) . ?
Si13 Si17 2.4245(16) . ?
Si13 Si14 2.6569(17) . ?
Si13 Rb3 3.8064(13) . ?
Si14 Si18 2.4241(16) . ?
Si14 Si17 2.4254(17) . ?
Si14 Rb1A 3.985(2) 1_655 ?
Si15 Cu2 2.4559(13) . ?
Si15 Si18 2.5454(17) . ?
Si15 Si16 2.5682(17) . ?
Si15 Rb2 3.5678(13) . ?
Si16 Cu2 2.4152(12) . ?
Si16 Si17 2.5527(16) . ?
Si16 Rb3 3.4891(12) . ?
Si16 Rb2 3.5237(13) . ?
Si17 Cu2 2.4609(12) . ?
Si17 Si18 2.5744(18) . ?
Si18 Cu2 2.4242(13) . ?
Si18 Rb1A 3.525(2) 1_655 ?
Si18 Rb1 3.5961(13) 1_655 ?
Si18 K1 3.5961(13) 1_655 ?
Cu2 C4 1.943(4) . ?
N3 C4 1.370(5) . ?
N3 C6 1.391(5) . ?
N3 C301 1.444(5) . ?
C4 N4 1.367(5) . ?
N4 C5 1.396(5) . ?
N4 C401 1.451(5) . ?
C5 C6 1.336(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C301 C306 1.392(6) . ?
C301 C302 1.392(6) . ?
C302 C303 1.386(6) . ?
C302 C307 1.511(6) . ?
C303 C304 1.373(6) . ?
C303 Rb1 3.541(4) 1_655 ?
C303 H303 0.9500 . ?
C304 C305 1.381(6) . ?
C304 K1 3.430(4) 1_655 ?
C304 Rb1 3.430(4) 1_655 ?
C304 H304 0.9500 . ?
C305 C306 1.403(5) . ?
C305 H305 0.9500 . ?
C306 C310 1.505(6) . ?
C307 C309 1.498(6) . ?
C307 C308 1.527(6) . ?
C307 H307 1.0000 . ?
C308 H30F 0.9800 . ?
C308 H30G 0.9800 . ?
C308 H30H 0.9800 . ?
C309 H30I 0.9800 . ?
C309 H30J 0.9800 . ?
C309 H30K 0.9800 . ?
C310 C311 1.513(6) . ?
C310 C312 1.541(5) . ?
C310 H310 1.0000 . ?
C311 H31F 0.9800 . ?
C311 H31G 0.9800 . ?
C311 H31H 0.9800 . ?
C312 H31I 0.9800 . ?
C312 H31J 0.9800 . ?
C312 H31K 0.9800 . ?
C401 C402 1.379(6) . ?
C401 C406 1.408(6) . ?
C402 C403 1.386(6) . ?
C402 C407 1.505(6) . ?
C403 C404 1.370(6) . ?
C403 Rb2 3.303(4) . ?
C403 H403 0.9500 . ?
C404 C405 1.382(6) . ?
C404 Rb2 3.511(4) . ?
C404 H404 0.9500 . ?
C405 C406 1.370(6) . ?
C405 H405 0.9500 . ?
C406 C410 1.516(6) . ?
C407 C409 1.486(7) . ?
C407 C408 1.545(6) . ?
C407 H407 1.0000 . ?
C408 H40C 0.9800 . ?
C408 H40D 0.9800 . ?
C408 H40E 0.9800 . ?
C409 Rb2 3.665(5) . ?
C409 H40F 0.9800 . ?
C409 H40G 0.9800 . ?
C409 H40H 0.9800 . ?
C410 C412 1.531(6) . ?
C410 C411 1.532(6) . ?
C410 H410 1.0000 . ?
C411 H41C 0.9800 . ?
C411 H41D 0.9800 . ?
C411 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C412 H41G 0.9800 . ?
C412 H41H 0.9800 . ?
K4 O3 2.827(3) . ?
K4 O6 2.827(3) . ?
K4 O1 2.835(3) . ?
K4 O5 2.848(3) . ?
K4 O4 2.863(3) . ?
K4 O2 2.867(3) . ?
K4 N6 2.988(4) . ?
K4 N5 2.993(3) . ?
N5 C7 1.468(5) . ?
N5 C19 1.474(5) . ?
N5 C18 1.481(5) . ?
N6 C24 1.473(5) . ?
N6 C12 1.474(5) . ?
N6 C13 1.474(5) . ?
O1 C9 1.426(4) . ?
O1 C8 1.432(5) . ?
O2 C11 1.427(5) . ?
O2 C10 1.436(5) . ?
O3 C15 1.415(5) . ?
O3 C14 1.431(5) . ?
O4 C17 1.419(5) . ?
O4 C16 1.427(5) . ?
O5 C20 1.421(5) . ?
O5 C21 1.431(5) . ?
O6 C22 1.417(5) . ?
O6 C23 1.436(5) . ?
C7 C8 1.500(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.482(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.495(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.507(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.504(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.512(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.492(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.497(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.500(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
K5 O9 2.799(3) . ?
K5 O11 2.814(3) . ?
K5 O10 2.821(3) . ?
K5 O12 2.826(3) . ?
K5 O8 2.835(3) . ?
K5 O7 2.878(3) . ?
K5 N7 2.977(3) . ?
K5 N8 3.048(3) . ?
N7 C25 1.469(5) . ?
N7 C36 1.470(5) . ?
N7 C37 1.471(5) . ?
N8 C30 1.467(5) . ?
N8 C31 1.470(5) . ?
N8 C42 1.476(5) . ?
O7 C27 1.425(4) . ?
O7 C26 1.428(5) . ?
O8 C28 1.419(5) . ?
O8 C29 1.433(5) . ?
O9 C32 1.407(5) . ?
O9 C33 1.424(5) . ?
O10 C34 1.422(4) . ?
O10 C35 1.435(5) . ?
O11 C39 1.411(5) . ?
O11 C38 1.431(5) . ?
O12 C41 1.422(5) . ?
O12 C40 1.427(5) . ?
C25 C26 1.511(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.497(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.484(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.507(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.482(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.503(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.481(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.485(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.496(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
K6 O17 2.780(3) . ?
K6 O15 2.805(3) . ?
K6 O18 2.850(3) . ?
K6 O16 2.858(3) . ?
K6 O13 2.919(3) . ?
K6 O14 2.939(3) . ?
K6 N10 2.952(3) . ?
K6 N9 2.976(3) . ?
K6 N12 3.450(4) . ?
N9 C54 1.466(5) . ?
N9 C43 1.468(5) . ?
N9 C60 1.480(5) . ?
N10 C55 1.471(5) . ?
N10 C49 1.471(5) . ?
N10 C48 1.473(5) . ?
O13 C44 1.426(4) . ?
O13 C45 1.430(5) . ?
O14 C47 1.422(4) . ?
O14 C46 1.429(4) . ?
O15 C51 1.417(4) . ?
O15 C50 1.431(4) . ?
O16 C52 1.424(5) . ?
O16 C53 1.435(5) . ?
O17 C58 1.421(4) . ?
O17 C59 1.423(5) . ?
O18 C57 1.426(5) . ?
O18 C56 1.434(5) . ?
C43 C44 1.499(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.489(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.506(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.515(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.496(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.498(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.501(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.496(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.502(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
N11 H11C 0.8906 . ?
N11 H11D 0.8945 . ?
N11 H11E 0.8875 . ?
N12 H12C 0.8893 . ?
N12 H12D 0.8903 . ?
N12 H12E 0.8898 . ?
Rb1 Rb1A 1.007(3) . ?
Rb1 N13 3.014(6) . ?
Rb1 C104 3.286(4) 1_545 ?
Rb1 C105 3.362(4) 1_545 ?
Rb1 C304 3.430(4) 1_455 ?
Rb1 Si2 3.4670(14) 1_545 ?
Rb1 C303 3.541(4) 1_455 ?
Rb1 Si18 3.5960(13) 1_455 ?
Rb1 Si6 3.6189(13) 1_545 ?
Rb1 Si9 3.6867(15) 1_545 ?
Rb1A N13 2.014(7) . ?
Rb1A C105 3.485(5) 1_545 ?
Rb1A Si18 3.525(2) 1_455 ?
Rb1A Si6 3.617(2) 1_545 ?
Rb1A Si2 3.694(3) 1_545 ?
Rb1A C104 3.733(6) 1_545 ?
Rb1A Si14 3.986(2) 1_455 ?
Rb1A H13C 2.4410 . ?
Rb1A H13D 2.4355 . ?
Rb1A H13E 2.4976 . ?
N13 H13C 0.8921 . ?
N13 H13D 0.8909 . ?
N13 H13E 0.8933 . ?
Rb2 N14 2.973(4) . ?
Rb2 N15 3.259(5) . ?
Rb2 N16 3.581(4) . ?
Rb2 Rb3 4.2175(7) . ?
Rb2 H16E 2.9872 . ?
N14 H14C 0.8897 . ?
N14 H14D 0.8935 . ?
N14 H14E 0.8881 . ?
N15 H15C 0.8910 . ?
N15 H15D 0.8946 . ?
N15 H15E 0.8893 . ?
N16 H16C 0.8909 . ?
N16 H16D 0.8940 . ?
N16 H16E 0.8886 . ?
Rb3 N17 3.404(4) . ?
N17 H17C 0.8921 . ?
N17 H17D 0.8912 . ?
N17 H17E 0.8929 . ?
N18 H18C 0.8884 . ?
N18 H18D 0.8917 . ?
N18 H18E 0.8947 . ?
N19 H19C 0.8946 . ?
N19 H19D 0.8881 . ?
N19 H19E 0.8910 . ?
N20 H20C 0.8902 . ?
N20 H20D 0.8935 . ?
N20 H20E 0.8876 . ?
N21 H21C 0.8917 . ?
N21 H21D 0.8929 . ?
N21 H21E 0.8899 . ?
N22 H22C 0.8921 . ?
N22 H22D 0.8880 . ?
N22 H22E 0.8936 . ?
N23 H23C 0.8931 . ?
N23 H23D 0.8930 . ?
N23 H23E 0.8906 . ?
N24 H24C 0.8907 . ?
N24 H24D 0.8930 . ?
N24 H24E 0.8927 . ?
N25 H25C 0.8941 . ?
N25 H25D 0.8908 . ?
N25 H25E 0.8902 . ?
N26 H26C 0.8898 . ?
N26 H26D 0.8898 . ?
N26 H26E 0.8939 . ?
N27 H27C 0.8940 . ?
N27 H27D 0.8915 . ?
N27 H27E 0.8911 . ?
N28 H28C 0.8913 . ?
N28 H28D 0.8906 . ?
N28 H28E 0.8943 . ?
N29 H29C 0.8933 . ?
N29 H29D 0.8881 . ?
N29 H29E 0.8937 . ?
N30 H30C 0.8926 . ?
N30 H30D 0.8912 . ?
N30 H30E 0.8877 . ?
N31 H31C 0.8902 . ?
N31 H31D 0.8912 . ?
N31 H31E 0.8942 . ?
N32 H32C 0.8926 . ?
N32 H32D 0.8904 . ?
N32 H32E 0.8894 . ?
N33 H33C 0.8906 . ?
N33 H33D 0.8938 . ?
N33 H33E 0.8887 . ?
N34 H34C 0.8880 . ?
N34 H34D 0.8942 . ?
N34 H34E 0.8889 . ?
N35 H35C 0.8908 . ?
N35 H35D 0.8912 . ?
N35 H35E 0.8944 . ?
N36 H36C 0.8893 . ?
N36 H36D 0.8913 . ?
N36 H36E 0.8947 . ?

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
Si4 Si1 Si2 98.69(6) . . ?
Si4 Si1 Si3 65.89(5) . . ?
Si2 Si1 Si3 66.33(5) . . ?
Si4 Si1 Si5 64.28(5) . . ?
Si2 Si1 Si5 64.97(5) . . ?
Si3 Si1 Si5 100.43(6) . . ?
Si9 Si2 Si6 64.55(5) . . ?
Si9 Si2 Si1 111.14(6) . . ?
Si6 Si2 Si1 109.70(6) . . ?
Si9 Si2 Si5 57.35(5) . . ?
Si6 Si2 Si5 102.27(6) . . ?
Si1 Si2 Si5 58.22(5) . . ?
Si9 Si2 Si3 102.82(6) . . ?
Si6 Si2 Si3 56.66(5) . . ?
Si1 Si2 Si3 57.28(5) . . ?
Si5 Si2 Si3 91.02(5) . . ?
Si9 Si2 K1 75.21(4) . 1_565 ?
Si6 Si2 K1 73.43(4) . 1_565 ?
Si1 Si2 K1 173.59(6) . 1_565 ?
Si5 Si2 K1 127.22(5) . 1_565 ?
Si3 Si2 K1 123.14(5) . 1_565 ?
Si9 Si2 Rb1 75.21(4) . 1_565 ?
Si6 Si2 Rb1 73.43(4) . 1_565 ?
Si1 Si2 Rb1 173.59(6) . 1_565 ?
Si5 Si2 Rb1 127.22(5) . 1_565 ?
Si3 Si2 Rb1 123.14(5) . 1_565 ?
K1 Si2 Rb1 0.0 1_565 1_565 ?
Si9 Si2 Rb1A 87.15(7) . 1_565 ?
Si6 Si2 Rb1A 68.94(5) . 1_565 ?
Si1 Si2 Rb1A 159.50(8) . 1_565 ?
Si5 Si2 Rb1A 142.18(8) . 1_565 ?
Si3 Si2 Rb1A 111.00(7) . 1_565 ?
K1 Si2 Rb1A 15.75(5) 1_565 1_565 ?
Rb1 Si2 Rb1A 15.75(5) 1_565 1_565 ?
Si7 Si3 Si6 63.52(5) . . ?
Si7 Si3 Si1 109.59(6) . . ?
Si6 Si3 Si1 108.84(6) . . ?
Si7 Si3 Si4 57.08(5) . . ?
Si6 Si3 Si4 100.08(6) . . ?
Si1 Si3 Si4 56.51(5) . . ?
Si7 Si3 Si2 100.79(6) . . ?
Si6 Si3 Si2 56.63(4) . . ?
Si1 Si3 Si2 56.39(5) . . ?
Si4 Si3 Si2 87.49(5) . . ?
Si8 Si4 Si1 111.83(6) . . ?
Si8 Si4 Si7 65.45(5) . . ?
Si1 Si4 Si7 110.18(6) . . ?
Si8 Si4 Si5 57.59(5) . . ?
Si1 Si4 Si5 58.68(5) . . ?
Si7 Si4 Si5 103.49(6) . . ?
Si8 Si4 Si3 103.69(6) . . ?
Si1 Si4 Si3 57.60(5) . . ?
Si7 Si4 Si3 56.62(5) . . ?
Si5 Si4 Si3 92.05(5) . . ?
Si8 Si4 Rb3 71.17(4) . . ?
Si1 Si4 Rb3 175.84(6) . . ?
Si7 Si4 Rb3 68.11(4) . . ?
Si5 Si4 Rb3 125.19(5) . . ?
Si3 Si4 Rb3 119.31(5) . . ?
Si8 Si4 Rb2 116.17(5) . . ?
Si1 Si4 Rb2 107.97(5) . . ?
Si7 Si4 Rb2 137.21(5) . . ?
Si5 Si4 Rb2 112.52(5) . . ?
Si3 Si4 Rb2 139.87(5) . . ?
Rb3 Si4 Rb2 72.47(3) . . ?
Si8 Si5 Si9 64.06(5) . . ?
Si8 Si5 Si1 110.14(6) . . ?
Si9 Si5 Si1 109.65(6) . . ?
Si8 Si5 Si4 57.38(5) . . ?
Si9 Si5 Si4 101.70(5) . . ?
Si1 Si5 Si4 57.05(5) . . ?
Si8 Si5 Si2 102.01(5) . . ?
Si9 Si5 Si2 57.14(5) . . ?
Si1 Si5 Si2 56.81(5) . . ?
Si4 Si5 Si2 89.44(5) . . ?
Si2 Si6 Si3 66.71(5) . . ?
Si2 Si6 Cu1 112.20(5) . . ?
Si3 Si6 Cu1 112.94(6) . . ?
Si2 Si6 Si7 103.99(6) . . ?
Si3 Si6 Si7 58.04(5) . . ?
Cu1 Si6 Si7 58.15(4) . . ?
Si2 Si6 Si9 57.70(5) . . ?
Si3 Si6 Si9 105.08(5) . . ?
Cu1 Si6 Si9 58.07(4) . . ?
Si7 Si6 Si9 90.78(5) . . ?
Si2 Si6 Rb1A 72.40(6) . 1_565 ?
Si3 Si6 Rb1A 120.31(7) . 1_565 ?
Cu1 Si6 Rb1A 121.99(7) . 1_565 ?
Si7 Si6 Rb1A 176.26(7) . 1_565 ?
Si9 Si6 Rb1A 86.47(8) . 1_565 ?
Si2 Si6 Rb1 66.68(4) . 1_565 ?
Si3 Si6 Rb1 125.76(5) . 1_565 ?
Cu1 Si6 Rb1 109.16(4) . 1_565 ?
Si7 Si6 Rb1 161.47(5) . 1_565 ?
Si9 Si6 Rb1 70.69(4) . 1_565 ?
Rb1A Si6 Rb1 15.99(5) 1_565 1_565 ?
Si2 Si6 K1 66.68(4) . 1_565 ?
Si3 Si6 K1 125.76(5) . 1_565 ?
Cu1 Si6 K1 109.16(4) . 1_565 ?
Si7 Si6 K1 161.47(5) . 1_565 ?
Si9 Si6 K1 70.69(4) . 1_565 ?
Rb1A Si6 K1 15.99(5) 1_565 1_565 ?
Rb1 Si6 K1 0.00(2) 1_565 1_565 ?
Si3 Si7 Cu1 113.60(6) . . ?
Si3 Si7 Si4 66.29(5) . . ?
Cu1 Si7 Si4 110.94(5) . . ?
Si3 Si7 Si6 58.44(5) . . ?
Cu1 Si7 Si6 58.45(4) . . ?
Si4 Si7 Si6 102.87(6) . . ?
Si3 Si7 Si8 104.56(5) . . ?
Cu1 Si7 Si8 57.31(4) . . ?
Si4 Si7 Si8 57.01(5) . . ?
Si6 Si7 Si8 89.73(5) . . ?
Si3 Si7 Rb3 130.67(5) . . ?
Cu1 Si7 Rb3 104.42(4) . . ?
Si4 Si7 Rb3 71.57(4) . . ?
Si6 Si7 Rb3 159.67(5) . . ?
Si8 Si7 Rb3 70.71(4) . . ?
Si4 Si8 Si5 65.03(5) . . ?
Si4 Si8 Cu1 111.39(5) . . ?
Si5 Si8 Cu1 112.81(5) . . ?
Si4 Si8 Si9 102.91(6) . . ?
Si5 Si8 Si9 58.16(5) . . ?
Cu1 Si8 Si9 58.39(4) . . ?
Si4 Si8 Si7 57.54(5) . . ?
Si5 Si8 Si7 103.16(6) . . ?
Cu1 Si8 Si7 57.26(4) . . ?
Si9 Si8 Si7 89.62(5) . . ?
Si4 Si8 Rb3 69.43(4) . . ?
Si5 Si8 Rb3 130.36(5) . . ?
Cu1 Si8 Rb3 101.11(4) . . ?
Si9 Si8 Rb3 154.95(5) . . ?
Si7 Si8 Rb3 65.94(4) . . ?
Si2 Si9 Si5 65.52(5) . . ?
Si2 Si9 Cu1 111.88(5) . . ?
Si5 Si9 Cu1 111.87(5) . . ?
Si2 Si9 Si8 103.48(6) . . ?
Si5 Si9 Si8 57.78(5) . . ?
Cu1 Si9 Si8 57.75(4) . . ?
Si2 Si9 Si6 57.75(5) . . ?
Si5 Si9 Si6 103.23(6) . . ?
Cu1 Si9 Si6 57.67(4) . . ?
Si8 Si9 Si6 89.87(5) . . ?
Si2 Si9 K1 65.40(4) . 1_565 ?
Si5 Si9 K1 125.62(5) . 1_565 ?
Cu1 Si9 K1 106.88(4) . 1_565 ?
Si8 Si9 K1 157.74(5) . 1_565 ?
Si6 Si9 K1 67.88(4) . 1_565 ?
Si2 Si9 Rb1 65.40(4) . 1_565 ?
Si5 Si9 Rb1 125.62(5) . 1_565 ?
Cu1 Si9 Rb1 106.88(4) . 1_565 ?
Si8 Si9 Rb1 157.74(5) . 1_565 ?
Si6 Si9 Rb1 67.88(4) . 1_565 ?
K1 Si9 Rb1 0.0 1_565 1_565 ?
C1 Cu1 Si7 129.69(12) . . ?
C1 Cu1 Si8 132.42(12) . . ?
Si7 Cu1 Si8 65.43(4) . . ?
C1 Cu1 Si6 130.15(12) . . ?
Si7 Cu1 Si6 63.40(4) . . ?
Si8 Cu1 Si6 97.41(4) . . ?
C1 Cu1 Si9 132.65(12) . . ?
Si7 Cu1 Si9 97.62(4) . . ?
Si8 Cu1 Si9 63.87(4) . . ?
Si6 Cu1 Si9 64.26(4) . . ?
C1 N1 C3 111.8(3) . . ?
C1 N1 C101 123.7(3) . . ?
C3 N1 C101 123.9(3) . . ?
N1 C1 N2 103.1(3) . . ?
N1 C1 Cu1 127.8(3) . . ?
N2 C1 Cu1 129.0(3) . . ?
C1 N2 C2 111.5(3) . . ?
C1 N2 C201 126.0(3) . . ?
C2 N2 C201 122.4(3) . . ?
C3 C2 N2 106.3(4) . . ?
C3 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
C2 C3 N1 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C106 C101 C102 124.0(4) . . ?
C106 C101 N1 119.3(3) . . ?
C102 C101 N1 116.7(4) . . ?
C101 C102 C103 117.1(4) . . ?
C101 C102 C107 123.1(4) . . ?
C103 C102 C107 119.8(4) . . ?
C104 C103 C102 120.7(4) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C103 C104 C105 120.5(4) . . ?
C103 C104 K1 107.0(3) . 1_565 ?
C105 C104 K1 81.2(3) . 1_565 ?
C103 C104 Rb1 107.0(3) . 1_565 ?
C105 C104 Rb1 81.2(3) . 1_565 ?
K1 C104 Rb1 0.0 1_565 1_565 ?
C103 C104 Rb1A 120.0(3) . 1_565 ?
C105 C104 Rb1A 69.0(3) . 1_565 ?
K1 C104 Rb1A 14.79(5) 1_565 1_565 ?
Rb1 C104 Rb1A 14.79(5) 1_565 1_565 ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
K1 C104 H104 82.0 1_565 . ?
Rb1 C104 H104 82.0 1_565 . ?
Rb1A C104 H104 81.8 1_565 . ?
C104 C105 C106 121.6(4) . . ?
C104 C105 K1 75.0(3) . 1_565 ?
C106 C105 K1 109.4(3) . 1_565 ?
C104 C105 Rb1 75.0(3) . 1_565 ?
C106 C105 Rb1 109.4(3) . 1_565 ?
K1 C105 Rb1 0.0 1_565 1_565 ?
C104 C105 Rb1A 89.4(3) . 1_565 ?
C106 C105 Rb1A 109.4(3) . 1_565 ?
K1 C105 Rb1A 16.78(6) 1_565 1_565 ?
Rb1 C105 Rb1A 16.78(6) 1_565 1_565 ?
C104 C105 H105 119.2 . . ?
C106 C105 H105 119.2 . . ?
K1 C105 H105 85.7 1_565 . ?
Rb1 C105 H105 85.7 1_565 . ?
Rb1A C105 H105 70.7 1_565 . ?
C101 C106 C105 116.1(4) . . ?
C101 C106 C110 122.6(4) . . ?
C105 C106 C110 121.2(4) . . ?
C108 C107 C102 112.8(4) . . ?
C108 C107 C109 109.6(4) . . ?
C102 C107 C109 111.0(4) . . ?
C108 C107 H107 107.8 . . ?
C102 C107 H107 107.8 . . ?
C109 C107 H107 107.8 . . ?
C107 C108 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
H10C C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C109 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
H10F C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10F C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C106 C110 C111 109.8(4) . . ?
C106 C110 C112 113.2(4) . . ?
C111 C110 C112 109.9(3) . . ?
C106 C110 H110 107.9 . . ?
C111 C110 H110 107.9 . . ?
C112 C110 H110 107.9 . . ?
C110 C111 H11F 109.5 . . ?
C110 C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
C110 C111 H11H 109.5 . . ?
H11F C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C110 C112 H11I 109.5 . . ?
C110 C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
C110 C112 H11K 109.5 . . ?
H11I C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
C202 C201 C206 123.5(4) . . ?
C202 C201 N2 117.7(3) . . ?
C206 C201 N2 118.8(4) . . ?
C201 C202 C203 117.1(4) . . ?
C201 C202 C207 123.0(4) . . ?
C203 C202 C207 119.9(4) . . ?
C204 C203 C202 121.1(4) . . ?
C204 C203 Rb3 65.4(2) . . ?
C202 C203 Rb3 100.8(3) . . ?
C204 C203 H203 119.5 . . ?
C202 C203 H203 119.5 . . ?
Rb3 C203 H203 103.5 . . ?
C203 C204 C205 120.1(4) . . ?
C203 C204 Rb3 91.7(3) . . ?
C205 C204 Rb3 86.9(3) . . ?
C203 C204 H204 119.9 . . ?
C205 C204 H204 119.9 . . ?
Rb3 C204 H204 91.3 . . ?
C204 C205 C206 122.1(4) . . ?
C204 C205 Rb3 69.3(3) . . ?
C206 C205 Rb3 101.6(3) . . ?
C204 C205 H205 118.9 . . ?
C206 C205 H205 118.9 . . ?
Rb3 C205 H205 99.1 . . ?
C205 C206 C201 116.0(4) . . ?
C205 C206 C210 122.3(4) . . ?
C201 C206 C210 121.8(4) . . ?
C202 C207 C208 111.1(4) . . ?
C202 C207 C209 112.1(3) . . ?
C208 C207 C209 110.5(3) . . ?
C202 C207 H207 107.6 . . ?
C208 C207 H207 107.6 . . ?
C209 C207 H207 107.6 . . ?
C207 C208 H20F 109.5 . . ?
C207 C208 H20G 109.5 . . ?
H20F C208 H20G 109.5 . . ?
C207 C208 H20H 109.5 . . ?
H20F C208 H20H 109.5 . . ?
H20G C208 H20H 109.5 . . ?
C207 C209 H20I 109.5 . . ?
C207 C209 H20J 109.5 . . ?
H20I C209 H20J 109.5 . . ?
C207 C209 H20K 109.5 . . ?
H20I C209 H20K 109.5 . . ?
H20J C209 H20K 109.5 . . ?
C206 C210 C212 110.5(4) . . ?
C206 C210 C211 114.1(4) . . ?
C212 C210 C211 109.8(4) . . ?
C206 C210 H210 107.4 . . ?
C212 C210 H210 107.4 . . ?
C211 C210 H210 107.4 . . ?
C210 C211 H21F 109.5 . . ?
C210 C211 H21G 109.5 . . ?
H21F C211 H21G 109.5 . . ?
C210 C211 H21H 109.5 . . ?
H21F C211 H21H 109.5 . . ?
H21G C211 H21H 109.5 . . ?
C210 C212 H21I 109.5 . . ?
C210 C212 H21J 109.5 . . ?
H21I C212 H21J 109.5 . . ?
C210 C212 H21K 109.5 . . ?
H21I C212 H21K 109.5 . . ?
H21J C212 H21K 109.5 . . ?
Si14 Si10 Si12 99.85(5) . . ?
Si14 Si10 Si11 65.78(5) . . ?
Si12 Si10 Si11 65.70(5) . . ?
Si14 Si10 Si13 65.99(5) . . ?
Si12 Si10 Si13 65.30(5) . . ?
Si11 Si10 Si13 100.50(6) . . ?
Si15 Si11 Si18 63.18(5) . . ?
Si15 Si11 Si10 109.89(6) . . ?
Si18 Si11 Si10 109.06(6) . . ?
Si15 Si11 Si14 101.61(6) . . ?
Si18 Si11 Si14 56.86(5) . . ?
Si10 Si11 Si14 56.86(5) . . ?
Si15 Si11 Si12 57.27(5) . . ?
Si18 Si11 Si12 100.67(6) . . ?
Si10 Si11 Si12 57.01(5) . . ?
Si14 Si11 Si12 89.41(5) . . ?
Si16 Si12 Si10 109.51(6) . . ?
Si16 Si12 Si15 63.89(5) . . ?
Si10 Si12 Si15 109.77(6) . . ?
Si16 Si12 Si13 56.74(5) . . ?
Si10 Si12 Si13 57.65(5) . . ?
Si15 Si12 Si13 102.39(5) . . ?
Si16 Si12 Si11 101.41(5) . . ?
Si10 Si12 Si11 57.28(5) . . ?
Si15 Si12 Si11 56.87(5) . . ?
Si13 Si12 Si11 90.85(5) . . ?
Si16 Si12 Rb2 66.37(4) . . ?
Si10 Si12 Rb2 175.58(5) . . ?
Si15 Si12 Rb2 67.30(4) . . ?
Si13 Si12 Rb2 119.16(5) . . ?
Si11 Si12 Rb2 121.15(5) . . ?
Si16 Si12 Rb3 62.45(4) . . ?
Si10 Si12 Rb3 112.37(5) . . ?
Si15 Si12 Rb3 119.63(5) . . ?
Si13 Si12 Rb3 68.60(4) . . ?
Si11 Si12 Rb3 158.47(5) . . ?
Rb2 Si12 Rb3 67.55(2) . . ?
Si16 Si13 Si17 63.78(5) . . ?
Si16 Si13 Si10 109.21(6) . . ?
Si17 Si13 Si10 109.33(6) . . ?
Si16 Si13 Si12 57.01(5) . . ?
Si17 Si13 Si12 102.11(5) . . ?
Si10 Si13 Si12 57.05(5) . . ?
Si16 Si13 Si14 100.58(6) . . ?
Si17 Si13 Si14 56.80(5) . . ?
Si10 Si13 Si14 56.59(5) . . ?
Si12 Si13 Si14 89.34(5) . . ?
Si16 Si13 Rb3 63.73(4) . . ?
Si17 Si13 Rb3 119.77(5) . . ?
Si10 Si13 Rb3 114.03(5) . . ?
Si12 Si13 Rb3 71.27(4) . . ?
Si14 Si13 Rb3 159.55(5) . . ?
Si18 Si14 Si17 64.13(5) . . ?
Si18 Si14 Si10 109.79(6) . . ?
Si17 Si14 Si10 110.06(6) . . ?
Si18 Si14 Si11 57.16(5) . . ?
Si17 Si14 Si11 102.73(6) . . ?
Si10 Si14 Si11 57.36(5) . . ?
Si18 Si14 Si13 101.29(5) . . ?
Si17 Si14 Si13 56.77(5) . . ?
Si10 Si14 Si13 57.42(5) . . ?
Si11 Si14 Si13 90.40(5) . . ?
Si18 Si14 Rb1A 61.12(5) . 1_655 ?
Si17 Si14 Rb1A 107.24(7) . 1_655 ?
Si10 Si14 Rb1A 130.90(8) . 1_655 ?
Si11 Si14 Rb1A 84.27(6) . 1_655 ?
Si13 Si14 Rb1A 161.59(7) . 1_655 ?
Si11 Si15 Si12 65.86(5) . . ?
Si11 Si15 Cu2 113.18(6) . . ?
Si12 Si15 Cu2 112.03(6) . . ?
Si11 Si15 Si18 58.51(5) . . ?
Si12 Si15 Si18 103.36(6) . . ?
Cu2 Si15 Si18 57.95(4) . . ?
Si11 Si15 Si16 103.31(6) . . ?
Si12 Si15 Si16 57.61(5) . . ?
Cu2 Si15 Si16 57.41(4) . . ?
Si18 Si15 Si16 88.66(5) . . ?
Si11 Si15 Rb2 135.24(5) . . ?
Si12 Si15 Rb2 73.62(4) . . ?
Cu2 Si15 Rb2 98.74(4) . . ?
Si18 Si15 Rb2 154.21(6) . . ?
Si16 Si15 Rb2 67.85(4) . . ?
Si13 Si16 Si12 66.24(5) . . ?
Si13 Si16 Cu2 114.66(6) . . ?
Si12 Si16 Cu2 114.31(6) . . ?
Si13 Si16 Si17 58.43(5) . . ?
Si12 Si16 Si17 104.82(6) . . ?
Cu2 Si16 Si17 59.31(4) . . ?
Si13 Si16 Si15 105.27(6) . . ?
Si12 Si16 Si15 58.50(5) . . ?
Cu2 Si16 Si15 58.96(4) . . ?
Si17 Si16 Si15 91.48(5) . . ?
Si13 Si16 Rb3 78.04(4) . . ?
Si12 Si16 Rb3 79.69(4) . . ?
Cu2 Si16 Rb3 163.63(5) . . ?
Si17 Si16 Rb3 127.49(5) . . ?
Si15 Si16 Rb3 129.93(5) . . ?
Si13 Si16 Rb2 135.15(5) . . ?
Si12 Si16 Rb2 74.74(4) . . ?
Cu2 Si16 Rb2 100.74(4) . . ?
Si17 Si16 Rb2 158.49(5) . . ?
Si15 Si16 Rb2 69.69(4) . . ?
Rb3 Si16 Rb2 73.94(3) . . ?
Si13 Si17 Si14 66.43(5) . . ?
Si13 Si17 Cu2 112.41(5) . . ?
Si14 Si17 Cu2 112.28(6) . . ?
Si13 Si17 Si16 57.79(4) . . ?
Si14 Si17 Si16 103.09(6) . . ?
Cu2 Si17 Si16 57.56(4) . . ?
Si13 Si17 Si18 103.67(6) . . ?
Si14 Si17 Si18 57.91(5) . . ?
Cu2 Si17 Si18 57.51(4) . . ?
Si16 Si17 Si18 88.36(5) . . ?
Si14 Si18 Cu2 113.63(6) . . ?
Si14 Si18 Si11 65.98(5) . . ?
Cu2 Si18 Si11 114.15(6) . . ?
Si14 Si18 Si15 104.61(6) . . ?
Cu2 Si18 Si15 59.17(4) . . ?
Si11 Si18 Si15 58.32(5) . . ?
Si14 Si18 Si17 57.96(5) . . ?
Cu2 Si18 Si17 58.89(4) . . ?
Si11 Si18 Si17 104.61(6) . . ?
Si15 Si18 Si17 91.50(5) . . ?
Si14 Si18 Rb1A 81.86(6) . 1_655 ?
Cu2 Si18 Rb1A 147.52(8) . 1_655 ?
Si11 Si18 Rb1A 98.14(8) . 1_655 ?
Si15 Si18 Rb1A 147.49(8) . 1_655 ?
Si17 Si18 Rb1A 117.72(6) . 1_655 ?
Si14 Si18 Rb1 89.76(5) . 1_655 ?
Cu2 Si18 Rb1 131.33(5) . 1_655 ?
Si11 Si18 Rb1 114.33(5) . 1_655 ?
Si15 Si18 Rb1 156.86(6) . 1_655 ?
Si17 Si18 Rb1 111.57(5) . 1_655 ?
Rb1A Si18 Rb1 16.21(6) 1_655 1_655 ?
Si14 Si18 K1 89.76(5) . 1_655 ?
Cu2 Si18 K1 131.33(5) . 1_655 ?
Si11 Si18 K1 114.33(5) . 1_655 ?
Si15 Si18 K1 156.86(6) . 1_655 ?
Si17 Si18 K1 111.57(5) . 1_655 ?
Rb1A Si18 K1 16.21(6) 1_655 1_655 ?
Rb1 Si18 K1 0.00(6) 1_655 1_655 ?
C4 Cu2 Si16 128.99(13) . . ?
C4 Cu2 Si18 135.74(13) . . ?
Si16 Cu2 Si18 95.18(4) . . ?
C4 Cu2 Si15 134.11(12) . . ?
Si16 Cu2 Si15 63.63(4) . . ?
Si18 Cu2 Si15 62.87(4) . . ?
C4 Cu2 Si17 129.25(12) . . ?
Si16 Cu2 Si17 63.13(4) . . ?
Si18 Cu2 Si17 63.60(4) . . ?
Si15 Cu2 Si17 96.47(4) . . ?
C4 N3 C6 111.9(3) . . ?
C4 N3 C301 124.7(3) . . ?
C6 N3 C301 122.5(3) . . ?
N4 C4 N3 103.0(3) . . ?
N4 C4 Cu2 129.6(3) . . ?
N3 C4 Cu2 127.5(3) . . ?
C4 N4 C5 111.5(3) . . ?
C4 N4 C401 124.1(3) . . ?
C5 N4 C401 124.4(3) . . ?
C6 C5 N4 107.0(4) . . ?
C6 C5 H5 126.5 . . ?
N4 C5 H5 126.5 . . ?
C5 C6 N3 106.6(3) . . ?
C5 C6 H6 126.7 . . ?
N3 C6 H6 126.7 . . ?
C306 C301 C302 124.2(4) . . ?
C306 C301 N3 116.9(4) . . ?
C302 C301 N3 118.9(4) . . ?
C303 C302 C301 116.5(4) . . ?
C303 C302 C307 121.0(4) . . ?
C301 C302 C307 122.4(4) . . ?
C304 C303 C302 121.5(5) . . ?
C304 C303 Rb1 74.1(3) . 1_655 ?
C302 C303 Rb1 117.8(3) . 1_655 ?
C304 C303 H303 119.3 . . ?
C302 C303 H303 119.3 . . ?
Rb1 C303 H303 78.6 1_655 . ?
C303 C304 C305 120.7(4) . . ?
C303 C304 K1 83.2(3) . 1_655 ?
C305 C304 K1 113.2(3) . 1_655 ?
C303 C304 Rb1 83.2(3) . 1_655 ?
C305 C304 Rb1 113.2(3) . 1_655 ?
K1 C304 Rb1 0.0 1_655 1_655 ?
C303 C304 H304 119.6 . . ?
C305 C304 H304 119.6 . . ?
K1 C304 H304 73.8 1_655 . ?
Rb1 C304 H304 73.8 1_655 . ?
C304 C305 C306 120.5(4) . . ?
C304 C305 H305 119.7 . . ?
C306 C305 H305 119.7 . . ?
C301 C306 C305 116.5(4) . . ?
C301 C306 C310 122.5(4) . . ?
C305 C306 C310 121.0(4) . . ?
C309 C307 C302 114.2(4) . . ?
C309 C307 C308 110.5(4) . . ?
C302 C307 C308 111.0(4) . . ?
C309 C307 H307 106.9 . . ?
C302 C307 H307 106.9 . . ?
C308 C307 H307 106.9 . . ?
C307 C308 H30F 109.5 . . ?
C307 C308 H30G 109.5 . . ?
H30F C308 H30G 109.5 . . ?
C307 C308 H30H 109.5 . . ?
H30F C308 H30H 109.5 . . ?
H30G C308 H30H 109.5 . . ?
C307 C309 H30I 109.5 . . ?
C307 C309 H30J 109.5 . . ?
H30I C309 H30J 109.5 . . ?
C307 C309 H30K 109.5 . . ?
H30I C309 H30K 109.5 . . ?
H30J C309 H30K 109.5 . . ?
C306 C310 C311 113.1(3) . . ?
C306 C310 C312 111.0(3) . . ?
C311 C310 C312 110.4(4) . . ?
C306 C310 H310 107.3 . . ?
C311 C310 H310 107.3 . . ?
C312 C310 H310 107.3 . . ?
C310 C311 H31F 109.5 . . ?
C310 C311 H31G 109.5 . . ?
H31F C311 H31G 109.5 . . ?
C310 C311 H31H 109.5 . . ?
H31F C311 H31H 109.5 . . ?
H31G C311 H31H 109.5 . . ?
C310 C312 H31I 109.5 . . ?
C310 C312 H31J 109.5 . . ?
H31I C312 H31J 109.5 . . ?
C310 C312 H31K 109.5 . . ?
H31I C312 H31K 109.5 . . ?
H31J C312 H31K 109.5 . . ?
C402 C401 C406 123.7(4) . . ?
C402 C401 N4 118.1(4) . . ?
C406 C401 N4 118.1(4) . . ?
C401 C402 C403 116.6(4) . . ?
C401 C402 C407 122.5(4) . . ?
C403 C402 C407 120.9(4) . . ?
C404 C403 C402 121.7(4) . . ?
C404 C403 Rb2 87.1(3) . . ?
C402 C403 Rb2 97.8(3) . . ?
C404 C403 H403 119.1 . . ?
C402 C403 H403 119.1 . . ?
Rb2 C403 H403 85.0 . . ?
C403 C404 C405 119.7(4) . . ?
C403 C404 Rb2 70.0(3) . . ?
C405 C404 Rb2 107.4(3) . . ?
C403 C404 H404 120.1 . . ?
C405 C404 H404 120.1 . . ?
Rb2 C404 H404 92.5 . . ?
C406 C405 C404 121.8(4) . . ?
C406 C405 H405 119.1 . . ?
C404 C405 H405 119.1 . . ?
C405 C406 C401 116.4(4) . . ?
C405 C406 C410 122.3(4) . . ?
C401 C406 C410 121.3(4) . . ?
C409 C407 C402 111.4(4) . . ?
C409 C407 C408 109.9(5) . . ?
C402 C407 C408 112.2(4) . . ?
C409 C407 H407 107.7 . . ?
C402 C407 H407 107.7 . . ?
C408 C407 H407 107.7 . . ?
C407 C408 H40C 109.5 . . ?
C407 C408 H40D 109.5 . . ?
H40C C408 H40D 109.5 . . ?
C407 C408 H40E 109.5 . . ?
H40C C408 H40E 109.5 . . ?
H40D C408 H40E 109.5 . . ?
C407 C409 Rb2 107.0(3) . . ?
C407 C409 H40F 109.5 . . ?
Rb2 C409 H40F 141.7 . . ?
C407 C409 H40G 109.5 . . ?
Rb2 C409 H40G 67.9 . . ?
H40F C409 H40G 109.5 . . ?
C407 C409 H40H 109.5 . . ?
Rb2 C409 H40H 45.5 . . ?
H40F C409 H40H 109.5 . . ?
H40G C409 H40H 109.5 . . ?
C406 C410 C412 114.3(4) . . ?
C406 C410 C411 112.2(3) . . ?
C412 C410 C411 108.9(4) . . ?
C406 C410 H410 107.0 . . ?
C412 C410 H410 107.0 . . ?
C411 C410 H410 107.0 . . ?
C410 C411 H41C 109.5 . . ?
C410 C411 H41D 109.5 . . ?
H41C C411 H41D 109.5 . . ?
C410 C411 H41E 109.5 . . ?
H41C C411 H41E 109.5 . . ?
H41D C411 H41E 109.5 . . ?
C410 C412 H41F 109.5 . . ?
C410 C412 H41G 109.5 . . ?
H41F C412 H41G 109.5 . . ?
C410 C412 H41H 109.5 . . ?
H41F C412 H41H 109.5 . . ?
H41G C412 H41H 109.5 . . ?
O3 K4 O6 97.78(9) . . ?
O3 K4 O1 134.55(9) . . ?
O6 K4 O1 122.02(8) . . ?
O3 K4 O5 119.10(9) . . ?
O6 K4 O5 59.80(8) . . ?
O1 K4 O5 100.79(9) . . ?
O3 K4 O4 60.23(9) . . ?
O6 K4 O4 137.64(8) . . ?
O1 K4 O4 95.74(8) . . ?
O5 K4 O4 97.58(8) . . ?
O3 K4 O2 94.55(8) . . ?
O6 K4 O2 101.39(8) . . ?
O1 K4 O2 59.27(8) . . ?
O5 K4 O2 142.10(8) . . ?
O4 K4 O2 115.15(8) . . ?
O3 K4 N6 60.41(9) . . ?
O6 K4 N6 61.33(9) . . ?
O1 K4 N6 118.15(9) . . ?
O5 K4 N6 120.24(10) . . ?
O4 K4 N6 119.55(10) . . ?
O2 K4 N6 60.01(9) . . ?
O3 K4 N5 120.21(9) . . ?
O6 K4 N5 118.45(9) . . ?
O1 K4 N5 61.39(8) . . ?
O5 K4 N5 59.66(9) . . ?
O4 K4 N5 61.04(9) . . ?
O2 K4 N5 119.63(9) . . ?
N6 K4 N5 179.37(10) . . ?
C7 N5 C19 109.4(3) . . ?
C7 N5 C18 109.8(3) . . ?
C19 N5 C18 109.1(3) . . ?
C7 N5 K4 108.0(2) . . ?
C19 N5 K4 111.1(2) . . ?
C18 N5 K4 109.3(3) . . ?
C24 N6 C12 109.6(3) . . ?
C24 N6 C13 109.7(4) . . ?
C12 N6 C13 109.2(4) . . ?
C24 N6 K4 107.6(3) . . ?
C12 N6 K4 111.1(2) . . ?
C13 N6 K4 109.5(2) . . ?
C9 O1 C8 109.7(3) . . ?
C9 O1 K4 115.0(2) . . ?
C8 O1 K4 116.3(2) . . ?
C11 O2 C10 111.8(3) . . ?
C11 O2 K4 115.8(2) . . ?
C10 O2 K4 115.7(2) . . ?
C15 O3 C14 111.2(3) . . ?
C15 O3 K4 114.9(3) . . ?
C14 O3 K4 118.2(2) . . ?
C17 O4 C16 110.7(3) . . ?
C17 O4 K4 113.7(2) . . ?
C16 O4 K4 112.8(2) . . ?
C20 O5 C21 111.4(3) . . ?
C20 O5 K4 117.3(2) . . ?
C21 O5 K4 115.4(2) . . ?
C22 O6 C23 110.0(3) . . ?
C22 O6 K4 114.2(2) . . ?
C23 O6 K4 116.2(3) . . ?
N5 C7 C8 114.6(4) . . ?
N5 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N5 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O1 C8 C7 110.2(3) . . ?
O1 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
O1 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O1 C9 C10 109.0(3) . . ?
O1 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O1 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O2 C10 C9 109.8(3) . . ?
O2 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O2 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O2 C11 C12 109.5(3) . . ?
O2 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
O2 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N6 C12 C11 113.4(4) . . ?
N6 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N6 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N6 C13 C14 113.1(4) . . ?
N6 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N6 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O3 C14 C13 109.1(4) . . ?
O3 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
O3 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O3 C15 C16 109.4(4) . . ?
O3 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
O3 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
O4 C16 C15 109.2(3) . . ?
O4 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
O4 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
O4 C17 C18 109.7(3) . . ?
O4 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
O4 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N5 C18 C17 112.7(4) . . ?
N5 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N5 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N5 C19 C20 113.7(3) . . ?
N5 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N5 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O5 C20 C19 109.0(4) . . ?
O5 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
O5 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O5 C21 C22 109.8(4) . . ?
O5 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
O5 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O6 C22 C21 108.8(4) . . ?
O6 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
O6 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O6 C23 C24 109.3(4) . . ?
O6 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
O6 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
N6 C24 C23 113.8(4) . . ?
N6 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
N6 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
O9 K5 O11 119.06(8) . . ?
O9 K5 O10 59.95(8) . . ?
O11 K5 O10 96.23(8) . . ?
O9 K5 O12 95.35(9) . . ?
O11 K5 O12 59.85(8) . . ?
O10 K5 O12 133.46(8) . . ?
O9 K5 O8 96.56(8) . . ?
O11 K5 O8 138.44(9) . . ?
O10 K5 O8 121.29(8) . . ?
O12 K5 O8 98.70(8) . . ?
O9 K5 O7 136.29(8) . . ?
O11 K5 O7 99.95(8) . . ?
O10 K5 O7 99.29(8) . . ?
O12 K5 O7 122.51(8) . . ?
O8 K5 O7 59.72(8) . . ?
O9 K5 N7 120.50(9) . . ?
O11 K5 N7 60.82(9) . . ?
O10 K5 N7 61.07(9) . . ?
O12 K5 N7 120.01(9) . . ?
O8 K5 N7 120.19(9) . . ?
O7 K5 N7 61.16(8) . . ?
O9 K5 N8 60.10(9) . . ?
O11 K5 N8 119.26(9) . . ?
O10 K5 N8 119.48(9) . . ?
O12 K5 N8 59.96(9) . . ?
O8 K5 N8 59.27(8) . . ?
O7 K5 N8 118.24(9) . . ?
N7 K5 N8 179.34(10) . . ?
C25 N7 C36 109.6(3) . . ?
C25 N7 C37 109.4(3) . . ?
C36 N7 C37 109.9(3) . . ?
C25 N7 K5 109.3(2) . . ?
C36 N7 K5 108.9(2) . . ?
C37 N7 K5 109.7(2) . . ?
C30 N8 C31 110.0(3) . . ?
C30 N8 C42 110.3(3) . . ?
C31 N8 C42 110.1(3) . . ?
C30 N8 K5 109.8(2) . . ?
C31 N8 K5 108.1(2) . . ?
C42 N8 K5 108.5(2) . . ?
C27 O7 C26 109.8(3) . . ?
C27 O7 K5 111.9(2) . . ?
C26 O7 K5 113.9(2) . . ?
C28 O8 C29 112.2(3) . . ?
C28 O8 K5 117.1(2) . . ?
C29 O8 K5 119.2(2) . . ?
C32 O9 C33 111.8(3) . . ?
C32 O9 K5 119.0(2) . . ?
C33 O9 K5 116.4(2) . . ?
C34 O10 C35 110.7(3) . . ?
C34 O10 K5 113.4(2) . . ?
C35 O10 K5 116.6(2) . . ?
C39 O11 C38 112.3(3) . . ?
C39 O11 K5 116.1(2) . . ?
C38 O11 K5 114.8(2) . . ?
C41 O12 C40 111.0(3) . . ?
C41 O12 K5 120.1(2) . . ?
C40 O12 K5 114.3(2) . . ?
N7 C25 C26 114.3(3) . . ?
N7 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N7 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O7 C26 C25 109.0(3) . . ?
O7 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O7 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O7 C27 C28 109.7(3) . . ?
O7 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O7 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O8 C28 C27 110.1(3) . . ?
O8 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
O8 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
O8 C29 C30 109.3(3) . . ?
O8 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
O8 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
N8 C30 C29 114.4(3) . . ?
N8 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
N8 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
N8 C31 C32 114.1(4) . . ?
N8 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
N8 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O9 C32 C31 109.5(4) . . ?
O9 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
O9 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
O9 C33 C34 109.3(4) . . ?
O9 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O9 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
O10 C34 C33 109.0(3) . . ?
O10 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O10 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O10 C35 C36 108.5(3) . . ?
O10 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
O10 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
N7 C36 C35 114.5(3) . . ?
N7 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
N7 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
N7 C37 C38 113.6(4) . . ?
N7 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
N7 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
O11 C38 C37 109.4(4) . . ?
O11 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
O11 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
O11 C39 C40 110.5(4) . . ?
O11 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
O11 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
O12 C40 C39 108.9(3) . . ?
O12 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O12 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O12 C41 C42 110.4(3) . . ?
O12 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
O12 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N8 C42 C41 115.0(4) . . ?
N8 C42 H42A 108.5 . . ?
C41 C42 H42A 108.5 . . ?
N8 C42 H42B 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
O17 K6 O15 117.47(8) . . ?
O17 K6 O18 59.39(8) . . ?
O15 K6 O18 95.22(8) . . ?
O17 K6 O16 95.88(8) . . ?
O15 K6 O16 59.09(8) . . ?
O18 K6 O16 132.89(8) . . ?
O17 K6 O13 100.17(8) . . ?
O15 K6 O13 136.96(8) . . ?
O18 K6 O13 122.93(8) . . ?
O16 K6 O13 99.12(8) . . ?
O17 K6 O14 137.86(8) . . ?
O15 K6 O14 100.33(8) . . ?
O18 K6 O14 101.50(7) . . ?
O16 K6 O14 120.43(8) . . ?
O13 K6 O14 56.48(7) . . ?
O17 K6 N10 120.90(9) . . ?
O15 K6 N10 61.33(8) . . ?
O18 K6 N10 61.95(8) . . ?
O16 K6 N10 119.36(9) . . ?
O13 K6 N10 116.97(9) . . ?
O14 K6 N10 61.11(8) . . ?
O17 K6 N9 60.92(9) . . ?
O15 K6 N9 120.05(9) . . ?
O18 K6 N9 119.55(9) . . ?
O16 K6 N9 61.59(9) . . ?
O13 K6 N9 60.37(8) . . ?
O14 K6 N9 116.20(9) . . ?
N10 K6 N9 177.30(10) . . ?
O17 K6 N12 150.92(9) . . ?
O15 K6 N12 68.94(8) . . ?
O18 K6 N12 149.51(9) . . ?
O16 K6 N12 61.84(8) . . ?
O13 K6 N12 68.03(9) . . ?
O14 K6 N12 58.64(8) . . ?
N10 K6 N12 87.59(9) . . ?
N9 K6 N12 90.83(9) . . ?
C54 N9 C43 109.3(3) . . ?
C54 N9 C60 109.6(3) . . ?
C43 N9 C60 109.3(3) . . ?
C54 N9 K6 108.3(2) . . ?
C43 N9 K6 110.7(2) . . ?
C60 N9 K6 109.6(2) . . ?
C55 N10 C49 109.1(3) . . ?
C55 N10 C48 109.8(3) . . ?
C49 N10 C48 108.4(3) . . ?
C55 N10 K6 108.5(2) . . ?
C49 N10 K6 110.5(2) . . ?
C48 N10 K6 110.6(2) . . ?
C44 O13 C45 110.9(3) . . ?
C44 O13 K6 114.8(2) . . ?
C45 O13 K6 119.4(2) . . ?
C47 O14 C46 111.1(3) . . ?
C47 O14 K6 111.0(2) . . ?
C46 O14 K6 117.3(2) . . ?
C51 O15 C50 111.7(3) . . ?
C51 O15 K6 119.0(2) . . ?
C50 O15 K6 115.5(2) . . ?
C52 O16 C53 109.8(3) . . ?
C52 O16 K6 111.6(2) . . ?
C53 O16 K6 114.5(2) . . ?
C58 O17 C59 112.0(3) . . ?
C58 O17 K6 119.8(2) . . ?
C59 O17 K6 116.9(2) . . ?
C57 O18 C56 110.9(3) . . ?
C57 O18 K6 110.9(2) . . ?
C56 O18 K6 113.0(2) . . ?
N9 C43 C44 114.4(4) . . ?
N9 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
N9 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
O13 C44 C43 109.9(3) . . ?
O13 C44 H44A 109.7 . . ?
C43 C44 H44A 109.7 . . ?
O13 C44 H44B 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
O13 C45 C46 108.1(3) . . ?
O13 C45 H45A 110.1 . . ?
C46 C45 H45A 110.1 . . ?
O13 C45 H45B 110.1 . . ?
C46 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
O14 C46 C45 109.5(3) . . ?
O14 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
O14 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
O14 C47 C48 109.7(3) . . ?
O14 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
O14 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
N10 C48 C47 114.0(3) . . ?
N10 C48 H48A 108.8 . . ?
C47 C48 H48A 108.8 . . ?
N10 C48 H48B 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
N10 C49 C50 114.7(3) . . ?
N10 C49 H49A 108.6 . . ?
C50 C49 H49A 108.6 . . ?
N10 C49 H49B 108.6 . . ?
C50 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
O15 C50 C49 108.6(3) . . ?
O15 C50 H50A 110.0 . . ?
C49 C50 H50A 110.0 . . ?
O15 C50 H50B 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.3 . . ?
O15 C51 C52 109.3(3) . . ?
O15 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
O15 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
O16 C52 C51 108.2(3) . . ?
O16 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
O16 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
O16 C53 C54 110.1(3) . . ?
O16 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
O16 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.2 . . ?
N9 C54 C53 114.4(4) . . ?
N9 C54 H54A 108.7 . . ?
C53 C54 H54A 108.7 . . ?
N9 C54 H54B 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
N10 C55 C56 113.6(3) . . ?
N10 C55 H55A 108.8 . . ?
C56 C55 H55A 108.8 . . ?
N10 C55 H55B 108.8 . . ?
C56 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
O18 C56 C55 109.4(3) . . ?
O18 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
O18 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
O18 C57 C58 109.2(4) . . ?
O18 C57 H57A 109.8 . . ?
C58 C57 H57A 109.8 . . ?
O18 C57 H57B 109.8 . . ?
C58 C57 H57B 109.8 . . ?
H57A C57 H57B 108.3 . . ?
O17 C58 C57 108.1(3) . . ?
O17 C58 H58A 110.1 . . ?
C57 C58 H58A 110.1 . . ?
O17 C58 H58B 110.1 . . ?
C57 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
O17 C59 C60 109.2(3) . . ?
O17 C59 H59A 109.9 . . ?
C60 C59 H59A 109.9 . . ?
O17 C59 H59B 109.9 . . ?
C60 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
N9 C60 C59 113.0(3) . . ?
N9 C60 H60A 109.0 . . ?
C59 C60 H60A 109.0 . . ?
N9 C60 H60B 109.0 . . ?
C59 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
H11C N11 H11D 109.6 . . ?
H11C N11 H11E 109.3 . . ?
H11D N11 H11E 109.5 . . ?
K6 N12 H12C 109.6 . . ?
K6 N12 H12D 109.6 . . ?
H12C N12 H12D 109.3 . . ?
K6 N12 H12E 109.5 . . ?
H12C N12 H12E 109.2 . . ?
H12D N12 H12E 109.6 . . ?
Rb1A Rb1 N13 5.37(16) . . ?
Rb1A Rb1 C104 108.73(16) . 1_545 ?
N13 Rb1 C104 106.44(14) . 1_545 ?
Rb1A Rb1 C105 88.57(16) . 1_545 ?
N13 Rb1 C105 87.51(14) . 1_545 ?
C104 Rb1 C105 23.82(10) 1_545 1_545 ?
Rb1A Rb1 C304 159.55(16) . 1_455 ?
N13 Rb1 C304 156.40(14) . 1_455 ?
C104 Rb1 C304 83.73(12) 1_545 1_455 ?
C105 Rb1 C304 106.51(13) 1_545 1_455 ?
Rb1A Rb1 Si2 95.02(13) . 1_545 ?
N13 Rb1 Si2 100.06(11) . 1_545 ?
C104 Rb1 Si2 129.21(8) 1_545 1_545 ?
C105 Rb1 Si2 121.51(8) 1_545 1_545 ?
C304 Rb1 Si2 88.83(8) 1_455 1_545 ?
Rb1A Rb1 C303 137.16(16) . 1_455 ?
N13 Rb1 C303 134.81(14) . 1_455 ?
C104 Rb1 C303 101.41(12) 1_545 1_455 ?
C105 Rb1 C303 125.20(12) 1_545 1_455 ?
C304 Rb1 C303 22.65(10) 1_455 1_455 ?
Si2 Rb1 C303 88.56(8) 1_545 1_455 ?
Rb1A Rb1 Si18 77.90(13) . 1_455 ?
N13 Rb1 Si18 72.67(11) . 1_455 ?
C104 Rb1 Si18 83.45(8) 1_545 1_455 ?
C105 Rb1 Si18 91.27(8) 1_545 1_455 ?
C304 Rb1 Si18 87.82(8) 1_455 1_455 ?
Si2 Rb1 Si18 146.53(4) 1_545 1_455 ?
C303 Rb1 Si18 76.05(8) 1_455 1_455 ?
Rb1A Rb1 Si6 81.87(13) . 1_545 ?
N13 Rb1 Si6 86.99(11) . 1_545 ?
C104 Rb1 Si6 98.86(8) 1_545 1_545 ?
C105 Rb1 Si6 83.62(8) 1_545 1_545 ?
C304 Rb1 Si6 112.92(8) 1_455 1_545 ?
Si2 Rb1 Si6 39.89(3) 1_545 1_545 ?
C303 Rb1 Si6 123.09(8) 1_455 1_545 ?
Si18 Rb1 Si6 159.25(4) 1_455 1_545 ?
Rb1A Rb1 Si9 122.65(13) . 1_545 ?
N13 Rb1 Si9 127.94(11) . 1_545 ?
C104 Rb1 Si9 91.37(8) 1_545 1_545 ?
C105 Rb1 Si9 91.96(8) 1_545 1_545 ?
C304 Rb1 Si9 71.62(8) 1_455 1_545 ?
Si2 Rb1 Si9 39.39(3) 1_545 1_545 ?
C303 Rb1 Si9 85.39(8) 1_455 1_545 ?
Si18 Rb1 Si9 159.26(4) 1_455 1_545 ?
Si6 Rb1 Si9 41.43(3) 1_545 1_545 ?
Rb1 Rb1A N13 171.9(2) . . ?
Rb1 Rb1A C105 74.65(16) . 1_545 ?
N13 Rb1A C105 103.6(2) . 1_545 ?
Rb1 Rb1A Si18 85.88(15) . 1_455 ?
N13 Rb1A Si18 86.27(18) . 1_455 ?
C105 Rb1A Si18 90.45(9) 1_545 1_455 ?
Rb1 Rb1A Si6 82.14(14) . 1_545 ?
N13 Rb1A Si6 105.53(19) . 1_545 ?
C105 Rb1A Si6 81.94(9) 1_545 1_545 ?
Si18 Rb1A Si6 167.16(13) 1_455 1_545 ?
Rb1 Rb1A Si2 69.23(13) . 1_545 ?
N13 Rb1A Si2 118.3(2) . 1_545 ?
C105 Rb1A Si2 112.17(11) 1_545 1_545 ?
Si18 Rb1A Si2 139.08(9) 1_455 1_545 ?
Si6 Rb1A Si2 38.67(3) 1_545 1_545 ?
Rb1 Rb1A C104 56.47(15) . 1_545 ?
N13 Rb1A C104 119.9(2) . 1_545 ?
C105 Rb1A C104 21.59(9) 1_545 1_545 ?
Si18 Rb1A C104 78.32(9) 1_455 1_545 ?
Si6 Rb1A C104 91.16(9) 1_545 1_545 ?
Si2 Rb1A C104 110.46(11) 1_545 1_545 ?
Rb1 Rb1A Si14 103.25(15) . 1_455 ?
N13 Rb1A Si14 69.19(18) . 1_455 ?
C105 Rb1A Si14 64.70(8) 1_545 1_455 ?
Si18 Rb1A Si14 37.02(3) 1_455 1_455 ?
Si6 Rb1A Si14 142.71(7) 1_545 1_455 ?
Si2 Rb1A Si14 172.48(13) 1_545 1_455 ?
C104 Rb1A Si14 63.93(8) 1_545 1_455 ?
Rb1 Rb1A H13C 167.0 . . ?
N13 Rb1A H13C 20.3 . . ?
C105 Rb1A H13C 113.7 1_545 . ?
Si18 Rb1A H13C 103.5 1_455 . ?
Si6 Rb1A H13C 89.1 1_545 . ?
Si2 Rb1A H13C 98.0 1_545 . ?
C104 Rb1A H13C 133.7 1_545 . ?
Si14 Rb1A H13C 89.5 1_455 . ?
Rb1 Rb1A H13D 157.0 . . ?
N13 Rb1A H13D 20.4 . . ?
C105 Rb1A H13D 83.3 1_545 . ?
Si18 Rb1A H13D 87.9 1_455 . ?
Si6 Rb1A H13D 101.4 1_545 . ?
Si2 Rb1A H13D 126.9 1_545 . ?
C104 Rb1A H13D 100.5 1_545 . ?
Si14 Rb1A H13D 60.3 1_455 . ?
H13C Rb1A H13D 34.7 . . ?
Rb1 Rb1A H13E 154.0 . . ?
N13 Rb1A H13E 19.3 . . ?
C105 Rb1A H13E 111.3 1_545 . ?
Si18 Rb1A H13E 69.1 1_455 . ?
Si6 Rb1A H13E 123.3 1_545 . ?
Si2 Rb1A H13E 126.0 1_545 . ?
C104 Rb1A H13E 121.6 1_545 . ?
Si14 Rb1A H13E 60.8 1_455 . ?
H13C Rb1A H13E 34.4 . . ?
H13D Rb1A H13E 34.3 . . ?
Rb1A N13 Rb1 2.68(8) . . ?
Rb1A N13 H13C 107.9 . . ?
Rb1 N13 H13C 110.5 . . ?
Rb1A N13 H13D 107.5 . . ?
Rb1 N13 H13D 107.1 . . ?
H13C N13 H13D 109.5 . . ?
Rb1A N13 H13E 112.6 . . ?
Rb1 N13 H13E 110.5 . . ?
H13C N13 H13E 109.8 . . ?
H13D N13 H13E 109.4 . . ?
N14 Rb2 N15 76.85(14) . . ?
N14 Rb2 C403 82.32(13) . . ?
N15 Rb2 C403 143.02(13) . . ?
N14 Rb2 C404 94.78(13) . . ?
N15 Rb2 C404 165.92(12) . . ?
C403 Rb2 C404 22.93(10) . . ?
N14 Rb2 Si16 170.59(9) . . ?
N15 Rb2 Si16 107.99(9) . . ?
C403 Rb2 Si16 89.30(8) . . ?
C404 Rb2 Si16 78.79(8) . . ?
N14 Rb2 Si15 136.87(9) . . ?
N15 Rb2 Si15 70.44(9) . . ?
C403 Rb2 Si15 107.89(8) . . ?
C404 Rb2 Si15 110.62(8) . . ?
Si16 Rb2 Si15 42.46(3) . . ?
N14 Rb2 Si4 78.86(8) . . ?
N15 Rb2 Si4 111.87(9) . . ?
C403 Rb2 Si4 93.30(9) . . ?
C404 Rb2 Si4 76.90(8) . . ?
Si16 Rb2 Si4 106.01(3) . . ?
Si15 Rb2 Si4 139.35(3) . . ?
N14 Rb2 N16 89.61(11) . . ?
N15 Rb2 N16 55.95(11) . . ?
C403 Rb2 N16 154.51(10) . . ?
C404 Rb2 N16 136.30(10) . . ?
Si16 Rb2 N16 99.79(6) . . ?
Si15 Rb2 N16 94.53(6) . . ?
Si4 Rb2 N16 61.35(7) . . ?
N14 Rb2 C409 71.62(14) . . ?
N15 Rb2 C409 91.75(14) . . ?
C403 Rb2 C409 52.43(13) . . ?
C404 Rb2 C409 74.74(13) . . ?
Si16 Rb2 C409 99.87(11) . . ?
Si15 Rb2 C409 81.92(12) . . ?
Si4 Rb2 C409 136.62(12) . . ?
N16 Rb2 C409 146.18(12) . . ?
N14 Rb2 Si12 149.19(11) . . ?
N15 Rb2 Si12 74.82(9) . . ?
C403 Rb2 Si12 128.19(8) . . ?
C404 Rb2 Si12 115.31(8) . . ?
Si16 Rb2 Si12 38.90(3) . . ?
Si15 Rb2 Si12 39.09(3) . . ?
Si4 Rb2 Si12 100.73(3) . . ?
N16 Rb2 Si12 64.47(6) . . ?
C409 Rb2 Si12 120.87(12) . . ?
N14 Rb2 Rb3 132.16(8) . . ?
N15 Rb2 Rb3 121.40(9) . . ?
C403 Rb2 Rb3 95.21(9) . . ?
C404 Rb2 Rb3 72.60(8) . . ?
Si16 Rb2 Rb3 52.65(2) . . ?
Si15 Rb2 Rb3 89.54(2) . . ?
Si4 Rb2 Rb3 53.48(2) . . ?
N16 Rb2 Rb3 72.49(6) . . ?
C409 Rb2 Rb3 140.64(10) . . ?
Si12 Rb2 Rb3 58.05(2) . . ?
N14 Rb2 H16E 100.9 . . ?
N15 Rb2 H16E 62.1 . . ?
C403 Rb2 H16E 153.2 . . ?
C404 Rb2 H16E 131.4 . . ?
Si16 Rb2 H16E 88.5 . . ?
Si15 Rb2 H16E 88.1 . . ?
Si4 Rb2 H16E 61.8 . . ?
N16 Rb2 H16E 11.6 . . ?
C409 Rb2 H16E 153.8 . . ?
Si12 Rb2 H16E 54.7 . . ?
Rb3 Rb2 H16E 62.8 . . ?
Rb2 N14 H14C 114.1 . . ?
Rb2 N14 H14D 108.8 . . ?
H14C N14 H14D 109.7 . . ?
Rb2 N14 H14E 105.5 . . ?
H14C N14 H14E 109.3 . . ?
H14D N14 H14E 109.3 . . ?
Rb2 N15 H15C 107.7 . . ?
Rb2 N15 H15D 110.8 . . ?
H15C N15 H15D 109.4 . . ?
Rb2 N15 H15E 109.6 . . ?
H15C N15 H15E 109.5 . . ?
H15D N15 H15E 109.7 . . ?
Rb2 N16 H16C 68.7 . . ?
Rb2 N16 H16D 113.2 . . ?
H16C N16 H16D 109.4 . . ?
Rb2 N16 H16E 42.5 . . ?
H16C N16 H16E 109.5 . . ?
H16D N16 H16E 109.6 . . ?
C204 Rb3 N17 101.72(11) . . ?
C204 Rb3 C205 23.80(10) . . ?
N17 Rb3 C205 121.35(10) . . ?
C204 Rb3 Si7 107.59(8) . . ?
N17 Rb3 Si7 68.82(7) . . ?
C205 Rb3 Si7 100.78(8) . . ?
C204 Rb3 Si16 106.33(8) . . ?
N17 Rb3 Si16 106.74(7) . . ?
C205 Rb3 Si16 109.19(7) . . ?
Si7 Rb3 Si16 145.97(3) . . ?
C204 Rb3 C203 22.87(10) . . ?
N17 Rb3 C203 81.39(10) . . ?
C205 Rb3 C203 40.15(10) . . ?
Si7 Rb3 C203 90.57(7) . . ?
Si16 Rb3 C203 122.80(7) . . ?
C204 Rb3 Si4 141.02(8) . . ?
N17 Rb3 Si4 86.87(7) . . ?
C205 Rb3 Si4 122.81(8) . . ?
Si7 Rb3 Si4 40.32(3) . . ?
Si16 Rb3 Si4 107.33(3) . . ?
C203 Rb3 Si4 129.82(7) . . ?
C204 Rb3 Si8 103.97(9) . . ?
N17 Rb3 Si8 111.79(7) . . ?
C205 Rb3 Si8 83.52(8) . . ?
Si7 Rb3 Si8 43.35(3) . . ?
Si16 Rb3 Si8 123.90(3) . . ?
C203 Rb3 Si8 102.29(7) . . ?
Si4 Rb3 Si8 39.40(3) . . ?
C204 Rb3 Si13 81.41(8) . . ?
N17 Rb3 Si13 84.24(7) . . ?
C205 Rb3 Si13 96.87(8) . . ?
Si7 Rb3 Si13 152.71(3) . . ?
Si16 Rb3 Si13 38.23(3) . . ?
C203 Rb3 Si13 89.63(7) . . ?
Si4 Rb3 Si13 137.54(3) . . ?
Si8 Rb3 Si13 161.09(3) . . ?
C204 Rb3 Si12 120.56(8) . . ?
N17 Rb3 Si12 69.55(7) . . ?
C205 Rb3 Si12 136.73(8) . . ?
Si7 Rb3 Si12 120.85(3) . . ?
Si16 Rb3 Si12 37.86(3) . . ?
C203 Rb3 Si12 122.07(7) . . ?
Si4 Rb3 Si12 98.17(3) . . ?
Si8 Rb3 Si12 134.58(3) . . ?
Si13 Rb3 Si12 40.14(3) . . ?
C204 Rb3 Rb2 155.25(8) . . ?
N17 Rb3 Rb2 98.35(7) . . ?
C205 Rb3 Rb2 140.29(7) . . ?
Si7 Rb3 Rb2 93.06(2) . . ?
Si16 Rb3 Rb2 53.41(2) . . ?
C203 Rb3 Rb2 176.00(7) . . ?
Si4 Rb3 Rb2 54.05(2) . . ?
Si8 Rb3 Rb2 81.53(2) . . ?
Si13 Rb3 Rb2 86.37(2) . . ?
Si12 Rb3 Rb2 54.403(19) . . ?
Rb3 N17 H17C 109.6 . . ?
Rb3 N17 H17D 107.1 . . ?
H17C N17 H17D 109.3 . . ?
Rb3 N17 H17E 111.4 . . ?
H17C N17 H17E 109.8 . . ?
H17D N17 H17E 109.6 . . ?
H18C N18 H18D 109.4 . . ?
H18C N18 H18E 109.6 . . ?
H18D N18 H18E 109.6 . . ?
H19C N19 H19D 109.7 . . ?
H19C N19 H19E 109.6 . . ?
H19D N19 H19E 109.2 . . ?
H20C N20 H20D 109.4 . . ?
H20C N20 H20E 109.4 . . ?
H20D N20 H20E 109.6 . . ?
H21C N21 H21D 109.9 . . ?
H21C N21 H21E 109.3 . . ?
H21D N21 H21E 109.3 . . ?
H22C N22 H22D 109.2 . . ?
H22C N22 H22E 109.7 . . ?
H22D N22 H22E 109.6 . . ?
H23C N23 H23D 109.8 . . ?
H23C N23 H23E 109.5 . . ?
H23D N23 H23E 109.5 . . ?
H24C N24 H24D 109.4 . . ?
H24C N24 H24E 109.6 . . ?
H24D N24 H24E 109.8 . . ?
H25C N25 H25D 109.3 . . ?
H25C N25 H25E 109.7 . . ?
H25D N25 H25E 109.6 . . ?
H26C N26 H26D 109.3 . . ?
H26C N26 H26E 109.3 . . ?
H26D N26 H26E 109.8 . . ?
H27C N27 H27D 109.7 . . ?
H27C N27 H27E 109.7 . . ?
H27D N27 H27E 109.4 . . ?
H28C N28 H28D 109.5 . . ?
H28C N28 H28E 109.7 . . ?
H28D N28 H28E 109.4 . . ?
H29C N29 H29D 109.5 . . ?
H29C N29 H29E 109.7 . . ?
H29D N29 H29E 109.4 . . ?
H30C N30 H30D 109.5 . . ?
H30C N30 H30E 109.2 . . ?
H30D N30 H30E 109.6 . . ?
H31C N31 H31D 109.3 . . ?
H31C N31 H31E 109.8 . . ?
H31D N31 H31E 109.5 . . ?
H32C N32 H32D 109.8 . . ?
H32C N32 H32E 109.2 . . ?
H32D N32 H32E 109.4 . . ?
H33C N33 H33D 109.8 . . ?
H33C N33 H33E 109.1 . . ?
H33D N33 H33E 109.5 . . ?
H34C N34 H34D 109.5 . . ?
H34C N34 H34E 109.2 . . ?
H34D N34 H34E 109.6 . . ?
H35C N35 H35D 109.5 . . ?
H35C N35 H35E 109.5 . . ?
H35D N35 H35E 109.7 . . ?
H36C N36 H36D 109.4 . . ?
H36C N36 H36E 109.7 . . ?
H36D N36 H36E 109.5 . . ?

_refine_diff_density_max         1.378
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.078


#============================================================================== 
# END of CIF  
#============================================================================== 
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ammonia'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
