# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1964289'
loop_
_audit_author_name
_audit_author_address
'Maciej Hodorowicz'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2019-11-07 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H16 N16 O7 Rb4 W2'
_chemical_formula_weight         1446.19

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.6594(3)
_cell_length_b                   9.23330(10)
_cell_length_c                   17.6019(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.2200(10)
_cell_angle_gamma                90
_cell_volume                     4325.94(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    73088
_cell_measurement_theta_min      2.2590
_cell_measurement_theta_max      32.0270

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.849
_shelx_estimated_absorpt_T_min   0.243
_shelx_estimated_absorpt_T_max   0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.14629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            157577
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         31.871
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13504
_reflns_number_gt                11256
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+27.1841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13504
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
W1 W 0.12756(2) 0.27153(2) 0.13740(2) 0.01043(5) Uani 1 1 d . . . . .
Rb2 Rb 0.03756(2) 0.70873(5) 0.26819(3) 0.01938(10) Uani 1 1 d . . . . .
Rb1 Rb 0.05665(2) 0.80736(6) 0.03799(3) 0.02041(11) Uani 1 1 d . . . . .
O2 O -0.01308(16) 0.6240(5) 0.1269(2) 0.0274(9) Uani 1 1 d . . . . .
O1 O 0.04815(17) 1.0638(5) -0.0550(2) 0.0280(9) Uani 1 1 d . . . . .
N1 N 0.20514(16) 0.3416(4) 0.1182(2) 0.0120(8) Uani 1 1 d . . . . .
N2 N 0.17831(17) 0.1691(5) 0.2258(2) 0.0163(8) Uani 1 1 d . . . . .
N3 N 0.12130(18) 0.6300(5) 0.1489(3) 0.0194(9) Uani 1 1 d . . . . .
N4 N 0.0582(2) 0.9909(5) 0.1838(3) 0.0244(10) Uani 1 1 d . . . . .
N5 N -0.00906(18) 0.8311(5) 0.4151(3) 0.0233(10) Uani 1 1 d . . . . .
N6 N 0.07263(19) 0.3775(5) 0.2919(3) 0.0226(10) Uani 1 1 d . . . . .
N7 N 0.17030(18) -0.0148(5) 0.0470(2) 0.0191(9) Uani 1 1 d . . . . .
N8 N 0.11555(18) 0.3611(6) -0.0447(3) 0.0232(10) Uani 1 1 d . . . . .
C1 C 0.2443(2) 0.2685(5) 0.1560(3) 0.0167(10) Uani 1 1 d . . . . .
C2 C 0.2289(2) 0.1731(5) 0.2158(3) 0.0174(10) Uani 1 1 d . . . . .
C3 C 0.1630(3) 0.0909(6) 0.2855(3) 0.0266(13) Uani 1 1 d . . . . .
H3 H 0.128185 0.087828 0.294443 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1967(3) 0.0147(6) 0.3342(3) 0.0326(15) Uani 1 1 d . . . . .
H4 H 0.184781 -0.037432 0.376093 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2470(3) 0.0149(7) 0.3216(3) 0.0359(17) Uani 1 1 d . . . . .
H5 H 0.270023 -0.039311 0.353394 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2632(3) 0.0951(6) 0.2623(3) 0.0283(13) Uani 1 1 d . . . . .
H6 H 0.297969 0.097433 0.252805 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2939(2) 0.2926(6) 0.1401(3) 0.0256(12) Uani 1 1 d . . . . .
H7 H 0.319816 0.239527 0.166701 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3059(2) 0.3924(6) 0.0862(3) 0.0237(12) Uani 1 1 d . . . . .
H8 H 0.339862 0.407346 0.074269 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2673(2) 0.4706(6) 0.0498(3) 0.0202(11) Uani 1 1 d . . . . .
H9 H 0.274599 0.542519 0.013469 0.024 Uiso 1 1 calc R U . . .
C10 C 0.21827(19) 0.4435(5) 0.0666(3) 0.0139(9) Uani 1 1 d . . . . .
H10 H 0.192331 0.498420 0.041089 0.017 Uiso 1 1 calc R U . . .
C11 C 0.12418(19) 0.5060(5) 0.1444(3) 0.0138(9) Uani 1 1 d . . . . .
C12 C 0.0823(2) 1.0876(5) 0.1667(3) 0.0181(10) Uani 1 1 d . . . . .
C13 C -0.0507(2) 0.8104(5) 0.3983(3) 0.0161(10) Uani 1 1 d . . . . .
C14 C 0.0937(2) 0.3401(5) 0.2404(3) 0.0187(10) Uani 1 1 d . . . . .
C15 C 0.15510(19) 0.0851(5) 0.0769(3) 0.0144(9) Uani 1 1 d . . . . .
C16 C 0.12046(19) 0.3297(5) 0.0192(3) 0.0147(9) Uani 1 1 d . . . . .
W2 W 0.37270(2) 0.51853(2) 0.34131(2) 0.01065(5) Uani 1 1 d . . . . .
Rb4 Rb 0.47070(2) 0.26111(6) 0.56174(3) 0.02109(11) Uani 1 1 d . . . . .
Rb3 Rb 0.48471(2) 0.11047(6) 0.30548(3) 0.02480(12) Uani 1 1 d . . . . .
O3 O 0.44197(18) 0.0270(5) 0.4587(2) 0.0313(10) Uani 1 1 d . . . . .
O4 O 0.4115(2) 0.0478(7) 0.1839(3) 0.0533(15) Uani 1 1 d . . . . .
N9 N 0.29345(16) 0.4567(4) 0.3540(2) 0.0135(8) Uani 1 1 d . . . . .
N10 N 0.32626(15) 0.6292(4) 0.2493(2) 0.0124(8) Uani 1 1 d . . . . .
N14 N 0.3791(2) 0.4494(6) 0.5256(3) 0.0253(10) Uani 1 1 d . . . . .
N11 N 0.3753(2) 0.1601(5) 0.3411(4) 0.0329(13) Uani 1 1 d . . . . .
N12 N 0.55040(19) 0.2118(5) 0.6925(3) 0.0235(10) Uani 1 1 d . . . . .
N13 N 0.42328(19) 0.0874(6) 0.6831(3) 0.0257(10) Uani 1 1 d . . . . .
N15 N 0.51226(19) 0.5789(5) 0.6023(3) 0.0249(10) Uani 1 1 d . . . . .
N16 N 0.3254(2) 0.7937(5) 0.4349(3) 0.0264(11) Uani 1 1 d . . . . .
C17 C 0.25722(19) 0.5257(5) 0.3096(3) 0.0137(9) Uani 1 1 d . . . . .
C18 C 0.27546(19) 0.6235(5) 0.2527(3) 0.0141(9) Uani 1 1 d . . . . .
C19 C 0.3451(2) 0.7123(6) 0.1940(3) 0.0200(11) Uani 1 1 d . . . . .
H19 H 0.380470 0.714882 0.189885 0.024 Uiso 1 1 calc R U . . .
C20 C 0.3152(2) 0.7931(6) 0.1436(3) 0.0180(10) Uani 1 1 d . . . . .
H20 H 0.329806 0.848621 0.105121 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2637(2) 0.7926(6) 0.1495(3) 0.0189(10) Uani 1 1 d . . . . .
H21 H 0.242473 0.850891 0.116844 0.023 Uiso 1 1 calc R U . . .
C22 C 0.2438(2) 0.7058(6) 0.2038(3) 0.0178(10) Uani 1 1 d . . . . .
H22 H 0.208418 0.701953 0.208117 0.021 Uiso 1 1 calc R U . . .
C23 C 0.2064(2) 0.5002(6) 0.3180(3) 0.0190(10) Uani 1 1 d . . . . .
H23 H 0.181810 0.548415 0.286036 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1917(2) 0.4050(6) 0.3729(3) 0.0210(11) Uani 1 1 d . . . . .
H24 H 0.157111 0.388365 0.379954 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2283(2) 0.3343(6) 0.4172(3) 0.0201(10) Uani 1 1 d . . . . .
H25 H 0.219183 0.266952 0.454819 0.024 Uiso 1 1 calc R U . . .
C26 C 0.2778(2) 0.3617(5) 0.4068(3) 0.0175(10) Uani 1 1 d . . . . .
H26 H 0.302496 0.312095 0.437907 0.021 Uiso 1 1 calc R U . . .
C30 C 0.3768(2) 0.4710(6) 0.4609(3) 0.0177(10) Uani 1 1 d . . . . .
C27 C 0.3731(2) 0.2843(6) 0.3393(3) 0.0205(11) Uani 1 1 d . . . . .
C28 C 0.57809(19) 0.3037(5) 0.6799(3) 0.0146(9) Uani 1 1 d . . . . .
C29 C 0.4046(2) 0.0538(5) 0.7370(3) 0.0176(10) Uani 1 1 d . . . . .
C31 C 0.5518(2) 0.5423(5) 0.6215(3) 0.0170(10) Uani 1 1 d . . . . .
C32 C 0.3426(2) 0.7025(6) 0.4007(3) 0.0179(10) Uani 1 1 d . . . . .
O6 O 0.43404(18) 0.7327(5) 0.0449(3) 0.0346(11) Uani 1 1 d . . . . .
O7 O 0.20862(16) 0.7472(4) 0.4619(2) 0.0243(9) Uani 1 1 d . . . . .
O5A O 0.1085(2) 0.8000(8) 0.4001(4) 0.0318(14) Uani 0.6956 1 d . . P A 1
O5B O 0.1137(5) 0.6943(16) 0.3866(7) 0.022(3) Uani 0.3044 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C13 2.139(5) 2_545 ?
W1 C16 2.147(5) . ?
W1 C12 2.162(5) 1_545 ?
W1 C14 2.165(5) . ?
W1 C11 2.170(5) . ?
W1 C15 2.173(5) . ?
W1 N1 2.211(4) . ?
W1 N2 2.216(4) . ?
Rb2 O5B 2.829(12) . ?
Rb2 O2 2.871(4) . ?
Rb2 O5A 3.031(7) . ?
Rb2 N4 3.063(5) . ?
Rb2 N5 3.142(5) . ?
Rb2 N6 3.219(5) . ?
Rb2 N3 3.232(5) . ?
Rb2 N4 3.393(5) 2_545 ?
Rb2 N6 3.439(5) 2 ?
Rb2 C13 3.502(5) . ?
Rb2 C12 3.630(5) 2_545 ?
Rb2 C14 3.698(6) 2 ?
Rb1 O1 2.880(4) . ?
Rb1 N5 2.993(5) 4_575 ?
Rb1 N3 3.014(5) . ?
Rb1 O2 3.016(5) . ?
Rb1 O5A 3.027(7) 4_575 ?
Rb1 O1 3.067(5) 3_575 ?
Rb1 N4 3.074(5) . ?
Rb1 O5B 3.142(13) 4_575 ?
Rb1 N7 3.442(5) 1_565 ?
Rb1 C12 3.482(5) . ?
Rb1 C15 3.706(5) 1_565 ?
N1 C10 1.367(6) . ?
N1 C1 1.382(6) . ?
N2 C3 1.357(7) . ?
N2 C2 1.370(7) . ?
N3 C11 1.151(7) . ?
N4 C12 1.151(7) . ?
N5 C13 1.149(7) . ?
N6 C14 1.145(7) . ?
N7 C15 1.147(7) . ?
N8 C16 1.162(7) . ?
C1 C7 1.384(8) . ?
C1 C2 1.449(8) . ?
C2 C6 1.395(7) . ?
C3 C4 1.398(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.373(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
W2 C30 2.147(5) . ?
W2 C28 2.147(5) 3_666 ?
W2 C31 2.155(5) 3_666 ?
W2 C27 2.163(5) . ?
W2 C32 2.171(5) . ?
W2 C29 2.172(5) 4_565 ?
W2 N9 2.212(4) . ?
W2 N10 2.230(4) . ?
Rb4 O3 2.897(4) . ?
Rb4 N13 3.007(5) . ?
Rb4 N14 3.035(5) . ?
Rb4 N12 3.077(5) . ?
Rb4 N15 3.203(5) . ?
Rb4 O6 3.252(5) 2_645 ?
Rb4 O4 3.257(6) 4_566 ?
Rb4 N15 3.298(5) 3_666 ?
Rb4 C28 3.465(5) . ?
Rb4 C31 3.503(5) . ?
Rb4 C30 3.561(5) . ?
Rb4 O3 3.567(5) 3_656 ?
Rb3 O4 2.873(6) . ?
Rb3 N11 3.052(5) . ?
Rb3 N13 3.056(5) 3_656 ?
Rb3 O3 3.085(4) . ?
Rb3 N12 3.121(5) 3_656 ?
Rb3 N12 3.179(5) 4_565 ?
Rb3 N15 3.294(5) 3_666 ?
Rb3 C29 3.437(5) 3_656 ?
Rb3 C27 3.461(6) . ?
Rb3 O6 3.501(5) 2_645 ?
Rb3 C28 3.511(5) 4_565 ?
Rb3 C31 3.608(5) 3_666 ?
N9 C26 1.359(6) . ?
N9 C17 1.366(6) . ?
N10 C19 1.358(6) . ?
N10 C18 1.360(6) . ?
N14 C30 1.153(7) . ?
N11 C27 1.149(8) . ?
N12 C28 1.154(7) . ?
N13 C29 1.138(7) . ?
N15 C31 1.141(7) . ?
N16 C32 1.146(7) . ?
C17 C23 1.392(7) . ?
C17 C18 1.452(7) . ?
C18 C22 1.396(7) . ?
C19 C20 1.379(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.379(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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
C13 W1 C16 69.08(19) 2_545 . ?
C13 W1 C12 70.3(2) 2_545 1_545 ?
C16 W1 C12 114.05(19) . 1_545 ?
C13 W1 C14 76.1(2) 2_545 . ?
C16 W1 C14 136.1(2) . . ?
C12 W1 C14 76.41(19) 1_545 . ?
C13 W1 C11 78.88(18) 2_545 . ?
C16 W1 C11 78.71(18) . . ?
C12 W1 C11 138.07(19) 1_545 . ?
C14 W1 C11 68.91(18) . . ?
C13 W1 C15 109.48(18) 2_545 . ?
C16 W1 C15 74.72(18) . . ?
C12 W1 C15 72.77(19) 1_545 . ?
C14 W1 C15 144.12(18) . . ?
C11 W1 C15 146.50(18) . . ?
C13 W1 N1 142.64(17) 2_545 . ?
C16 W1 N1 79.12(17) . . ?
C12 W1 N1 143.67(18) 1_545 . ?
C14 W1 N1 118.68(18) . . ?
C11 W1 N1 76.06(17) . . ?
C15 W1 N1 79.17(17) . . ?
C13 W1 N2 144.56(18) 2_545 . ?
C16 W1 N2 143.55(18) . . ?
C12 W1 N2 79.89(18) 1_545 . ?
C14 W1 N2 78.66(19) . . ?
C11 W1 N2 114.28(17) . . ?
C15 W1 N2 78.27(17) . . ?
N1 W1 N2 72.08(15) . . ?
O5B Rb2 O2 155.3(3) . . ?
O2 Rb2 O5A 169.19(16) . . ?
O5B Rb2 N4 104.8(3) . . ?
O2 Rb2 N4 84.28(13) . . ?
O5A Rb2 N4 90.78(16) . . ?
O5B Rb2 N5 73.2(3) . . ?
O2 Rb2 N5 128.50(13) . . ?
O5A Rb2 N5 61.84(16) . . ?
N4 Rb2 N5 100.55(13) . . ?
O5B Rb2 N6 70.6(3) . . ?
O2 Rb2 N6 88.42(12) . . ?
O5A Rb2 N6 90.04(16) . . ?
N4 Rb2 N6 144.32(12) . . ?
N5 Rb2 N6 111.13(12) . . ?
O5B Rb2 N3 88.5(3) . . ?
O2 Rb2 N3 71.60(12) . . ?
O5A Rb2 N3 97.82(15) . . ?
N4 Rb2 N3 74.16(12) . . ?
N5 Rb2 N3 159.26(12) . . ?
N6 Rb2 N3 70.39(11) . . ?
O2 Rb2 N4 74.36(13) . 2_545 ?
O5A Rb2 N4 114.83(15) . 2_545 ?
N4 Rb2 N4 141.50(7) . 2_545 ?
N5 Rb2 N4 70.76(12) . 2_545 ?
N6 Rb2 N4 67.76(12) . 2_545 ?
N3 Rb2 N4 125.80(12) . 2_545 ?
O2 Rb2 N6 60.33(11) . 2 ?
O5A Rb2 N6 126.53(16) . 2 ?
N4 Rb2 N6 68.84(13) . 2 ?
N5 Rb2 N6 73.72(12) . 2 ?
N6 Rb2 N6 135.01(11) . 2 ?
N3 Rb2 N6 120.75(11) . 2 ?
N4 Rb2 N6 72.76(12) 2_545 2 ?
O5B Rb2 C13 90.7(3) . . ?
O2 Rb2 C13 109.80(12) . . ?
O5A Rb2 C13 80.68(15) . . ?
N4 Rb2 C13 103.55(12) . . ?
N5 Rb2 C13 18.93(12) . . ?
N6 Rb2 C13 111.77(11) . . ?
N3 Rb2 C13 177.29(12) . . ?
N4 Rb2 C13 56.90(11) 2_545 . ?
N6 Rb2 C13 59.06(11) 2 . ?
O2 Rb2 C12 79.06(12) . 2_545 ?
O5A Rb2 C12 111.48(15) . 2_545 ?
N4 Rb2 C12 126.86(13) . 2_545 ?
N5 Rb2 C12 56.98(12) . 2_545 ?
N6 Rb2 C12 85.45(12) . 2_545 ?
N3 Rb2 C12 141.99(12) . 2_545 ?
N4 Rb2 C12 18.46(11) 2_545 2_545 ?
N6 Rb2 C12 59.00(11) 2 2_545 ?
C13 Rb2 C12 40.60(12) . 2_545 ?
O2 Rb2 C14 69.88(12) . 2 ?
O5A Rb2 C14 119.25(16) . 2 ?
N4 Rb2 C14 84.05(13) . 2 ?
N5 Rb2 C14 59.92(12) . 2 ?
N6 Rb2 C14 125.74(12) . 2 ?
N3 Rb2 C14 137.18(11) . 2 ?
N4 Rb2 C14 58.77(12) 2_545 2 ?
N6 Rb2 C14 18.00(11) 2 2 ?
C13 Rb2 C14 43.12(12) . 2 ?
C12 Rb2 C14 42.83(11) 2_545 2 ?
O1 Rb1 N5 85.19(13) . 4_575 ?
O1 Rb1 N3 146.99(13) . . ?
N5 Rb1 N3 121.76(13) 4_575 . ?
O1 Rb1 O2 136.48(12) . . ?
N5 Rb1 O2 77.44(12) 4_575 . ?
N3 Rb1 O2 72.88(12) . . ?
O1 Rb1 O5A 80.70(16) . 4_575 ?
N5 Rb1 O5A 63.62(16) 4_575 4_575 ?
N3 Rb1 O5A 94.08(15) . 4_575 ?
O2 Rb1 O5A 123.70(16) . 4_575 ?
O1 Rb1 O1 72.15(14) . 3_575 ?
N5 Rb1 O1 74.74(12) 4_575 3_575 ?
N3 Rb1 O1 129.67(11) . 3_575 ?
O2 Rb1 O1 64.89(11) . 3_575 ?
O5A Rb1 O1 131.68(14) 4_575 3_575 ?
O1 Rb1 N4 91.06(12) . . ?
N5 Rb1 N4 144.96(14) 4_575 . ?
N3 Rb1 N4 77.19(13) . . ?
O2 Rb1 N4 81.70(12) . . ?
O5A Rb1 N4 149.87(16) 4_575 . ?
O1 Rb1 N4 70.98(13) 3_575 . ?
O1 Rb1 O5B 63.1(3) . 4_575 ?
N5 Rb1 O5B 71.1(2) 4_575 4_575 ?
N3 Rb1 O5B 105.1(2) . 4_575 ?
O2 Rb1 O5B 141.2(3) . 4_575 ?
O5A Rb1 O5B 18.8(3) 4_575 4_575 ?
O1 Rb1 O5B 124.9(2) 3_575 4_575 ?
N4 Rb1 O5B 136.6(3) . 4_575 ?
O1 Rb1 N7 71.02(12) . 1_565 ?
N5 Rb1 N7 135.64(12) 4_575 1_565 ?
N3 Rb1 N7 76.10(12) . 1_565 ?
O2 Rb1 N7 144.15(11) . 1_565 ?
O5A Rb1 N7 75.67(15) 4_575 1_565 ?
O1 Rb1 N7 127.93(11) 3_575 1_565 ?
N4 Rb1 N7 74.24(12) . 1_565 ?
O1 Rb1 C12 76.42(12) . . ?
N5 Rb1 C12 150.85(13) 4_575 . ?
N3 Rb1 C12 84.15(12) . . ?
O2 Rb1 C12 100.58(12) . . ?
O5A Rb1 C12 133.11(16) 4_575 . ?
O1 Rb1 C12 78.15(12) 3_575 . ?
N4 Rb1 C12 18.93(12) . . ?
O5B Rb1 C12 118.0(3) 4_575 . ?
N7 Rb1 C12 58.37(12) 1_565 . ?
O1 Rb1 C15 64.42(11) . 1_565 ?
N5 Rb1 C15 143.98(12) 4_575 1_565 ?
N3 Rb1 C15 83.29(12) . 1_565 ?
O2 Rb1 C15 138.02(11) . 1_565 ?
O5A Rb1 C15 91.38(16) 4_575 1_565 ?
O1 Rb1 C15 110.68(11) 3_575 1_565 ?
N4 Rb1 C15 59.23(12) . 1_565 ?
N7 Rb1 C15 17.99(11) 1_565 1_565 ?
C12 Rb1 C15 41.79(12) . 1_565 ?
O1 Rb1 Rb2 135.61(9) . . ?
N5 Rb1 Rb2 120.37(10) 4_575 . ?
N3 Rb1 Rb2 49.83(9) . . ?
O2 Rb1 Rb2 42.96(8) . . ?
O5A Rb1 Rb2 141.81(13) 4_575 . ?
O1 Rb1 Rb2 80.21(7) 3_575 . ?
N4 Rb1 Rb2 46.56(9) . . ?
O5B Rb1 Rb2 154.9(2) 4_575 . ?
N7 Rb1 Rb2 102.28(7) 1_565 . ?
C12 Rb1 Rb2 64.19(9) . . ?
C15 Rb1 Rb2 95.43(7) 1_565 . ?
Rb2 O2 Rb1 91.32(12) . . ?
Rb1 O1 Rb1 107.85(14) . 3_575 ?
C10 N1 C1 116.2(4) . . ?
C10 N1 W1 125.4(3) . . ?
C1 N1 W1 118.1(3) . . ?
C3 N2 C2 117.1(5) . . ?
C3 N2 W1 124.9(4) . . ?
C2 N2 W1 117.7(3) . . ?
C11 N3 Rb1 122.3(4) . . ?
C11 N3 Rb2 108.6(4) . . ?
Rb1 N3 Rb2 84.72(11) . . ?
C12 N4 Rb2 154.9(5) . . ?
C12 N4 Rb1 101.0(4) . . ?
Rb2 N4 Rb1 86.65(12) . . ?
C12 N4 Rb2 92.5(4) . 2 ?
Rb2 N4 Rb2 103.04(13) . 2 ?
Rb1 N4 Rb2 124.03(17) . 2 ?
C13 N5 Rb1 129.3(4) . 4_576 ?
C13 N5 Rb2 98.6(4) . . ?
Rb1 N5 Rb2 101.46(14) 4_576 . ?
C14 N6 Rb2 109.6(4) . . ?
C14 N6 Rb2 93.9(4) . 2_545 ?
Rb2 N6 Rb2 98.85(13) . 2_545 ?
C15 N7 Rb1 94.1(4) . 1_545 ?
N1 C1 C7 121.8(5) . . ?
N1 C1 C2 114.1(5) . . ?
C7 C1 C2 123.9(5) . . ?
N2 C2 C6 122.0(5) . . ?
N2 C2 C1 115.6(4) . . ?
C6 C2 C1 122.4(6) . . ?
N2 C3 C4 122.1(6) . . ?
N2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.6(6) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C2 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C2 C6 H6 120.0 . . ?
C8 C7 C1 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C1 C7 H7 119.6 . . ?
C7 C8 C9 118.2(5) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N1 C10 C9 123.2(5) . . ?
N1 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 W1 178.4(5) . . ?
N4 C12 W1 178.6(5) . 1_565 ?
N4 C12 Rb1 60.1(3) . . ?
W1 C12 Rb1 121.34(19) 1_565 . ?
N4 C12 Rb2 69.0(4) . 2 ?
W1 C12 Rb2 110.27(18) 1_565 2 ?
Rb1 C12 Rb2 106.88(14) . 2 ?
N5 C13 W1 177.9(5) . 2 ?
N5 C13 Rb2 62.5(3) . . ?
W1 C13 Rb2 115.52(19) 2 . ?
N6 C14 W1 175.1(5) . . ?
N6 C14 Rb2 68.1(4) . 2_545 ?
W1 C14 Rb2 107.92(19) . 2_545 ?
N7 C15 W1 177.9(4) . . ?
N7 C15 Rb1 67.9(3) . 1_545 ?
W1 C15 Rb1 112.54(18) . 1_545 ?
N8 C16 W1 178.6(4) . . ?
C30 W2 C28 109.20(19) . 3_666 ?
C30 W2 C31 69.8(2) . 3_666 ?
C28 W2 C31 71.51(19) 3_666 3_666 ?
C30 W2 C27 79.2(2) . . ?
C28 W2 C27 139.3(2) 3_666 . ?
C31 W2 C27 74.9(2) 3_666 . ?
C30 W2 C32 71.79(19) . . ?
C28 W2 C32 74.4(2) 3_666 . ?
C31 W2 C32 114.92(19) 3_666 . ?
C27 W2 C32 142.4(2) . . ?
C30 W2 C29 139.95(19) . 4_565 ?
C28 W2 C29 79.38(19) 3_666 4_565 ?
C31 W2 C29 76.9(2) 3_666 4_565 ?
C27 W2 C29 71.1(2) . 4_565 ?
C32 W2 C29 145.11(19) . 4_565 ?
C30 W2 N9 81.04(18) . . ?
C28 W2 N9 144.24(17) 3_666 . ?
C31 W2 N9 141.52(17) 3_666 . ?
C27 W2 N9 75.47(18) . . ?
C32 W2 N9 76.88(18) . . ?
C29 W2 N9 115.33(18) 4_565 . ?
C30 W2 N10 143.21(17) . . ?
C28 W2 N10 80.97(17) 3_666 . ?
C31 W2 N10 144.15(17) 3_666 . ?
C27 W2 N10 116.70(18) . . ?
C32 W2 N10 77.65(16) . . ?
C29 W2 N10 75.82(17) 4_565 . ?
N9 W2 N10 72.38(15) . . ?
O3 Rb4 N13 86.55(13) . . ?
O3 Rb4 N14 96.60(14) . . ?
N13 Rb4 N14 95.13(14) . . ?
O3 Rb4 N12 120.33(13) . . ?
N13 Rb4 N12 71.93(13) . . ?
N14 Rb4 N12 139.02(13) . . ?
O3 Rb4 N15 154.07(13) . . ?
N13 Rb4 N15 118.95(14) . . ?
N14 Rb4 N15 77.65(13) . . ?
N12 Rb4 N15 75.69(12) . . ?
O3 Rb4 O6 76.47(12) . 2_645 ?
N13 Rb4 O6 137.75(13) . 2_645 ?
N14 Rb4 O6 124.75(12) . 2_645 ?
N12 Rb4 O6 83.74(12) . 2_645 ?
N15 Rb4 O6 86.05(12) . 2_645 ?
O3 Rb4 O4 134.15(15) . 4_566 ?
N13 Rb4 O4 65.23(15) . 4_566 ?
N14 Rb4 O4 54.17(13) . 4_566 ?
N12 Rb4 O4 85.75(14) . 4_566 ?
N15 Rb4 O4 62.02(15) . 4_566 ?
O6 Rb4 O4 147.97(14) 2_645 4_566 ?
O3 Rb4 N15 80.26(12) . 3_666 ?
N13 Rb4 N15 160.98(13) . 3_666 ?
N14 Rb4 N15 73.04(13) . 3_666 ?
N12 Rb4 N15 126.72(12) . 3_666 ?
N15 Rb4 N15 73.86(14) . 3_666 ?
O6 Rb4 N15 51.71(12) 2_645 3_666 ?
O4 Rb4 N15 115.54(13) 4_566 3_666 ?
O3 Rb4 C28 129.85(13) . . ?
N13 Rb4 C28 90.01(13) . . ?
N14 Rb4 C28 133.52(13) . . ?
N12 Rb4 C28 19.16(12) . . ?
N15 Rb4 C28 59.90(12) . . ?
O6 Rb4 C28 73.14(12) 2_645 . ?
O4 Rb4 C28 87.53(13) 4_566 . ?
N15 Rb4 C28 108.97(12) 3_666 . ?
O3 Rb4 C31 151.44(13) . . ?
N13 Rb4 C31 117.32(13) . . ?
N14 Rb4 C31 96.55(13) . . ?
N12 Rb4 C31 59.75(12) . . ?
N15 Rb4 C31 18.91(12) . . ?
O6 Rb4 C31 75.19(12) 2_645 . ?
O4 Rb4 C31 73.38(14) 4_566 . ?
N15 Rb4 C31 79.51(12) 3_666 . ?
C28 Rb4 C31 42.29(12) . . ?
O3 Rb4 C30 86.59(13) . . ?
N13 Rb4 C30 109.43(13) . . ?
N14 Rb4 C30 17.97(12) . . ?
N12 Rb4 C30 152.87(12) . . ?
N15 Rb4 C30 80.63(12) . . ?
O6 Rb4 C30 107.84(12) 2_645 . ?
O4 Rb4 C30 71.40(13) 4_566 . ?
N15 Rb4 C30 56.44(12) 3_666 . ?
C28 Rb4 C30 140.50(12) . . ?
C31 Rb4 C30 98.70(12) . . ?
O3 Rb4 O3 62.05(15) . 3_656 ?
N13 Rb4 O3 88.68(12) . 3_656 ?
N14 Rb4 O3 158.10(12) . 3_656 ?
N12 Rb4 O3 62.50(11) . 3_656 ?
N15 Rb4 O3 119.09(12) . 3_656 ?
O6 Rb4 O3 49.16(11) 2_645 3_656 ?
O4 Rb4 O3 144.48(12) 4_566 3_656 ?
N15 Rb4 O3 97.05(11) 3_666 3_656 ?
C28 Rb4 O3 67.87(11) . 3_656 ?
C31 Rb4 O3 100.82(11) . 3_656 ?
C30 Rb4 O3 143.17(11) . 3_656 ?
O4 Rb3 N11 64.28(17) . . ?
O4 Rb3 N13 115.95(16) . 3_656 ?
N11 Rb3 N13 148.11(14) . 3_656 ?
O4 Rb3 O3 109.40(15) . . ?
N11 Rb3 O3 56.89(14) . . ?
N13 Rb3 O3 97.35(13) 3_656 . ?
O4 Rb3 N12 67.96(16) . 3_656 ?
N11 Rb3 N12 81.38(14) . 3_656 ?
N13 Rb3 N12 70.69(14) 3_656 3_656 ?
O3 Rb3 N12 68.04(12) . 3_656 ?
O4 Rb3 N12 90.75(16) . 4_565 ?
N11 Rb3 N12 128.13(14) . 4_565 ?
N13 Rb3 N12 83.17(12) 3_656 4_565 ?
O3 Rb3 N12 156.87(12) . 4_565 ?
N12 Rb3 N12 132.49(10) 3_656 4_565 ?
O4 Rb3 N15 122.62(15) . 3_666 ?
N11 Rb3 N15 76.43(13) . 3_666 ?
N13 Rb3 N15 119.40(13) 3_656 3_666 ?
O3 Rb3 N15 77.69(12) . 3_666 ?
N12 Rb3 N15 145.47(13) 3_656 3_666 ?
N12 Rb3 N15 81.93(12) 4_565 3_666 ?
O4 Rb3 C29 107.74(15) . 3_656 ?
N11 Rb3 C29 162.34(13) . 3_656 ?
N13 Rb3 C29 19.04(12) 3_656 3_656 ?
O3 Rb3 C29 116.34(13) . 3_656 ?
N12 Rb3 C29 80.98(13) 3_656 3_656 ?
N12 Rb3 C29 65.29(12) 4_565 3_656 ?
N15 Rb3 C29 119.59(12) 3_666 3_656 ?
O4 Rb3 C27 70.54(16) . . ?
N11 Rb3 C27 19.01(13) . . ?
N13 Rb3 C27 163.83(13) 3_656 . ?
O3 Rb3 C27 66.56(13) . . ?
N12 Rb3 C27 100.31(13) 3_656 . ?
N12 Rb3 C27 112.17(13) 4_565 . ?
N15 Rb3 C27 60.60(13) 3_666 . ?
C29 Rb3 C27 177.09(13) 3_656 . ?
O4 Rb3 O6 172.23(15) . 2_645 ?
N11 Rb3 O6 110.81(14) . 2_645 ?
N13 Rb3 O6 71.52(12) 3_656 2_645 ?
O3 Rb3 O6 70.49(12) . 2_645 ?
N12 Rb3 O6 118.17(12) 3_656 2_645 ?
N12 Rb3 O6 87.99(12) 4_565 2_645 ?
N15 Rb3 O6 49.61(11) 3_666 2_645 ?
C29 Rb3 O6 78.66(12) 3_656 2_645 ?
C27 Rb3 O6 102.87(12) . 2_645 ?
O4 Rb3 C28 93.02(15) . 4_565 ?
N11 Rb3 C28 144.57(14) . 4_565 ?
N13 Rb3 C28 65.26(12) 3_656 4_565 ?
O3 Rb3 C28 156.45(12) . 4_565 ?
N12 Rb3 C28 116.50(12) 3_656 4_565 ?
N12 Rb3 C28 19.03(12) 4_565 4_565 ?
N15 Rb3 C28 96.60(12) 3_666 4_565 ?
C29 Rb3 C28 46.78(12) 3_656 4_565 ?
C27 Rb3 C28 130.55(12) . 4_565 ?
O6 Rb3 C28 88.29(12) 2_645 4_565 ?
O4 Rb3 C31 104.98(15) . 3_666 ?
N11 Rb3 C31 60.88(13) . 3_666 ?
N13 Rb3 C31 137.70(13) 3_656 3_666 ?
O3 Rb3 C31 77.89(12) . 3_666 ?
N12 Rb3 C31 139.13(13) 3_656 3_666 ?
N12 Rb3 C31 86.18(12) 4_565 3_666 ?
N15 Rb3 C31 18.30(12) 3_666 3_666 ?
C29 Rb3 C31 136.20(12) 3_656 3_666 ?
C27 Rb3 C31 43.52(13) . 3_666 ?
O6 Rb3 C31 67.29(11) 2_645 3_666 ?
C28 Rb3 C31 103.80(12) 4_565 3_666 ?
Rb4 O3 Rb3 105.26(14) . . ?
Rb4 O3 Rb4 117.95(15) . 3_656 ?
Rb3 O3 Rb4 79.78(11) . 3_656 ?
Rb3 O4 Rb4 92.78(18) . 4_565 ?
C26 N9 C17 117.3(4) . . ?
C26 N9 W2 124.5(4) . . ?
C17 N9 W2 118.0(3) . . ?
C19 N10 C18 117.6(4) . . ?
C19 N10 W2 124.5(4) . . ?
C18 N10 W2 117.7(3) . . ?
C30 N14 Rb4 107.8(4) . . ?
C27 N11 Rb3 101.1(4) . . ?
C28 N12 Rb4 99.8(4) . . ?
C28 N12 Rb3 154.0(4) . 3_656 ?
Rb4 N12 Rb3 87.40(13) . 3_656 ?
C28 N12 Rb3 97.0(4) . 4_566 ?
Rb4 N12 Rb3 90.58(14) . 4_566 ?
Rb3 N12 Rb3 108.00(14) 3_656 4_566 ?
C29 N13 Rb4 163.4(4) . . ?
C29 N13 Rb3 99.7(4) . 3_656 ?
Rb4 N13 Rb3 89.85(13) . 3_656 ?
C31 N15 Rb4 95.6(4) . . ?
C31 N15 Rb3 96.6(4) . 3_666 ?
Rb4 N15 Rb3 154.98(18) . 3_666 ?
C31 N15 Rb4 102.8(4) . 3_666 ?
Rb4 N15 Rb4 106.14(14) . 3_666 ?
Rb3 N15 Rb4 92.32(12) 3_666 3_666 ?
N9 C17 C23 121.4(5) . . ?
N9 C17 C18 115.6(4) . . ?
C23 C17 C18 123.0(5) . . ?
N10 C18 C22 121.5(5) . . ?
N10 C18 C17 115.3(4) . . ?
C22 C18 C17 123.3(5) . . ?
N10 C19 C20 122.9(5) . . ?
N10 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C21 119.4(5) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 118.5(5) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C18 120.1(5) . . ?
C21 C22 H22 120.0 . . ?
C18 C22 H22 120.0 . . ?
C24 C23 C17 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C17 C23 H23 120.0 . . ?
C23 C24 C25 118.6(5) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
N9 C26 C25 123.2(5) . . ?
N9 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N14 C30 W2 178.2(5) . . ?
N14 C30 Rb4 54.3(3) . . ?
W2 C30 Rb4 126.5(2) . . ?
N11 C27 W2 176.5(5) . . ?
N11 C27 Rb3 59.9(4) . . ?
W2 C27 Rb3 118.1(2) . . ?
N12 C28 W2 177.4(5) . 3_666 ?
N12 C28 Rb4 61.1(3) . . ?
W2 C28 Rb4 118.33(18) 3_666 . ?
N12 C28 Rb3 64.0(3) . 4_566 ?
W2 C28 Rb3 113.49(18) 3_666 4_566 ?
Rb4 C28 Rb3 79.19(11) . 4_566 ?
N13 C29 W2 176.7(5) . 4_566 ?
N13 C29 Rb3 61.2(4) . 3_656 ?
W2 C29 Rb3 115.5(2) 4_566 3_656 ?
N15 C31 W2 177.9(5) . 3_666 ?
N15 C31 Rb4 65.5(3) . . ?
W2 C31 Rb4 116.62(18) 3_666 . ?
N15 C31 Rb3 65.1(3) . 3_666 ?
W2 C31 Rb3 112.94(18) 3_666 3_666 ?
Rb4 C31 Rb3 126.24(16) . 3_666 ?
N15 C31 Rb4 59.8(3) . 3_666 ?
W2 C31 Rb4 119.5(2) 3_666 3_666 ?
Rb4 C31 Rb4 91.96(12) . 3_666 ?
Rb3 C31 Rb4 80.89(10) 3_666 3_666 ?
N16 C32 W2 175.8(5) . . ?
Rb4 O6 Rb3 89.42(12) 2_655 2_655 ?
Rb1 O5A Rb2 103.28(19) 4_576 . ?
Rb2 O5B Rb1 105.3(4) . 4_576 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C1 C7 -2.8(7) . . . . ?
W1 N1 C1 C7 171.6(4) . . . . ?
C10 N1 C1 C2 173.7(4) . . . . ?
W1 N1 C1 C2 -11.9(5) . . . . ?
C3 N2 C2 C6 3.0(7) . . . . ?
W1 N2 C2 C6 -171.0(4) . . . . ?
C3 N2 C2 C1 -174.4(4) . . . . ?
W1 N2 C2 C1 11.7(6) . . . . ?
N1 C1 C2 N2 0.1(6) . . . . ?
C7 C1 C2 N2 176.5(5) . . . . ?
N1 C1 C2 C6 -177.2(5) . . . . ?
C7 C1 C2 C6 -0.8(8) . . . . ?
C2 N2 C3 C4 -1.3(8) . . . . ?
W1 N2 C3 C4 172.2(4) . . . . ?
N2 C3 C4 C5 -1.3(9) . . . . ?
C3 C4 C5 C6 2.2(9) . . . . ?
C4 C5 C6 C2 -0.5(9) . . . . ?
N2 C2 C6 C5 -2.1(8) . . . . ?
C1 C2 C6 C5 175.1(5) . . . . ?
N1 C1 C7 C8 0.8(8) . . . . ?
C2 C1 C7 C8 -175.3(5) . . . . ?
C1 C7 C8 C9 1.6(8) . . . . ?
C7 C8 C9 C10 -2.0(8) . . . . ?
C1 N1 C10 C9 2.4(7) . . . . ?
W1 N1 C10 C9 -171.5(4) . . . . ?
C8 C9 C10 N1 -0.1(8) . . . . ?
Rb2 N4 C12 Rb1 105.9(9) . . . . ?
Rb2 N4 C12 Rb1 -125.4(2) 2 . . . ?
Rb2 N4 C12 Rb2 -128.7(9) . . . 2 ?
Rb1 N4 C12 Rb2 125.4(2) . . . 2 ?
Rb1 N5 C13 Rb2 -112.5(5) 4_576 . . . ?
Rb2 N6 C14 Rb2 -100.8(3) . . . 2_545 ?
C26 N9 C17 C23 0.1(7) . . . . ?
W2 N9 C17 C23 -175.4(4) . . . . ?
C26 N9 C17 C18 -178.5(4) . . . . ?
W2 N9 C17 C18 6.0(5) . . . . ?
C19 N10 C18 C22 -3.4(7) . . . . ?
W2 N10 C18 C22 171.1(4) . . . . ?
C19 N10 C18 C17 176.1(4) . . . . ?
W2 N10 C18 C17 -9.5(5) . . . . ?
N9 C17 C18 N10 2.3(6) . . . . ?
C23 C17 C18 N10 -176.3(5) . . . . ?
N9 C17 C18 C22 -178.2(4) . . . . ?
C23 C17 C18 C22 3.2(7) . . . . ?
C18 N10 C19 C20 2.1(7) . . . . ?
W2 N10 C19 C20 -172.0(4) . . . . ?
N10 C19 C20 C21 1.1(8) . . . . ?
C19 C20 C21 C22 -2.8(8) . . . . ?
C20 C21 C22 C18 1.5(8) . . . . ?
N10 C18 C22 C21 1.6(7) . . . . ?
C17 C18 C22 C21 -177.8(5) . . . . ?
N9 C17 C23 C24 0.9(8) . . . . ?
C18 C17 C23 C24 179.4(5) . . . . ?
C17 C23 C24 C25 -1.4(8) . . . . ?
C23 C24 C25 C26 1.1(8) . . . . ?
C17 N9 C26 C25 -0.5(7) . . . . ?
W2 N9 C26 C25 174.7(4) . . . . ?
C24 C25 C26 N9 -0.1(8) . . . . ?
Rb3 N12 C28 Rb4 104.3(9) 3_656 . . . ?
Rb3 N12 C28 Rb4 -91.8(2) 4_566 . . . ?
Rb4 N12 C28 Rb3 91.8(2) . . . 4_566 ?
Rb3 N12 C28 Rb3 -163.8(10) 3_656 . . 4_566 ?
Rb4 N13 C29 Rb3 -124.5(16) . . . 3_656 ?
Rb3 N15 C31 Rb4 158.1(2) 3_666 . . . ?
Rb4 N15 C31 Rb4 -108.0(2) 3_666 . . . ?
Rb4 N15 C31 Rb3 -158.1(2) . . . 3_666 ?
Rb4 N15 C31 Rb3 93.9(2) 3_666 . . 3_666 ?
Rb4 N15 C31 Rb4 108.0(2) . . . 3_666 ?
Rb3 N15 C31 Rb4 -93.9(2) 3_666 . . 3_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 O7 0.95 2.56 3.342(7) 140.3 1_545 y
C4 H4 O5A 0.95 2.58 3.333(10) 136.3 1_545 y
C6 H6 N11 0.95 2.58 3.277(8) 130.8 . y
C9 H9 N16 0.95 2.50 3.403(7) 159.0 4_575 y
C22 H22 N3 0.95 2.58 3.425(7) 148.5 . y
C4 H4 O7 0.95 2.56 3.342(7) 140.3 1_545 y
C4 H4 O5A 0.95 2.58 3.333(10) 136.3 1_545 y
C6 H6 N11 0.95 2.58 3.277(8) 130.8 . y
C9 H9 N16 0.95 2.50 3.403(7) 159.0 4_575 y
C22 H22 N3 0.95 2.58 3.425(7) 148.5 . y

_refine_diff_density_max         2.200
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.291

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1966649'
loop_
_audit_author_name
_audit_author_address
'Maciej Hodorowicz'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H8 K2 N8 O3 W'
_chemical_formula_weight         622.35

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'
K K 0.2009 0.2494 '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'
W W -0.8490 6.8722 '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                   8.4996(2)
_cell_length_b                   9.2127(2)
_cell_length_c                   14.3570(3)
_cell_angle_alpha                89.638(2)
_cell_angle_beta                 86.389(2)
_cell_angle_gamma                68.804(2)
_cell_volume                     1045.92(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    17011
_cell_measurement_theta_min      2.3590
_cell_measurement_theta_max      31.6800

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.955
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      200.00(10)
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            32787
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_av_R_equivalents  0.1698
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         31.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6218
_reflns_number_gt                5522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6218
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_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
W1 W -0.16217(2) 0.39102(2) 0.24600(2) 0.01579(7) Uani 1 1 d . . . . .
K1 K 0.51175(13) 0.27696(13) 0.40908(8) 0.0285(2) Uani 1 1 d . . . . .
K2 K 0.87098(14) 0.24527(13) 0.61210(9) 0.0320(2) Uani 1 1 d . . . . .
O1 O 0.6607(5) 0.0962(5) 0.5555(3) 0.0373(9) Uani 1 1 d . . . . .
O2 O 1.1702(5) 0.2273(5) 0.5141(3) 0.0368(9) Uani 1 1 d . . . . .
O3 O 0.5433(6) -0.0039(5) 0.3120(4) 0.0472(11) Uani 1 1 d . . . . .
N3 N 0.1993(6) 0.3664(6) 0.3287(3) 0.0344(10) Uani 1 1 d . . . . .
N1 N -0.1956(5) 0.4683(4) 0.0994(3) 0.0208(7) Uani 1 1 d . . . . .
N2 N 0.0325(5) 0.2124(4) 0.1554(3) 0.0221(8) Uani 1 1 d . . . . .
N7 N -0.0803(6) 0.0806(5) 0.3775(3) 0.0330(10) Uani 1 1 d . . . . .
N4 N 0.2808(6) 0.5102(5) 0.5327(3) 0.0300(9) Uani 1 1 d . . . . .
N8 N -0.3844(6) 0.1897(5) 0.1711(3) 0.0280(9) Uani 1 1 d . . . . .
N6 N -0.5662(5) 0.6193(5) 0.2674(3) 0.0301(9) Uani 1 1 d . . . . .
N5 N -0.1345(6) 0.7398(5) 0.2562(3) 0.0318(9) Uani 1 1 d . . . . .
C1 C -0.1144(6) 0.3618(6) 0.0300(3) 0.0230(9) Uani 1 1 d . . . . .
C7 C -0.1492(7) 0.3898(7) -0.0631(4) 0.0326(11) Uani 1 1 d . . . . .
H7 H -0.093644 0.311607 -0.109350 0.039 Uiso 1 1 calc R U . . .
C8 C -0.2633(8) 0.5295(8) -0.0882(4) 0.0388(13) Uani 1 1 d . . . . .
H8 H -0.290666 0.549377 -0.151312 0.047 Uiso 1 1 calc R U . . .
C9 C -0.3391(7) 0.6429(7) -0.0180(4) 0.0350(12) Uani 1 1 d . . . . .
H9 H -0.414119 0.743481 -0.033338 0.042 Uiso 1 1 calc R U . . .
C10 C -0.3037(6) 0.6071(6) 0.0731(4) 0.0278(10) Uani 1 1 d . . . . .
H10 H -0.358279 0.684245 0.119953 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0157(6) 0.2203(6) 0.0623(3) 0.0241(9) Uani 1 1 d . . . . .
C6 C 0.1221(7) 0.1041(6) 0.0009(4) 0.0326(11) Uani 1 1 d . . . . .
H6 H 0.108362 0.112792 -0.064339 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2460(8) -0.0221(7) 0.0348(5) 0.0428(14) Uani 1 1 d . . . . .
H5 H 0.316483 -0.103627 -0.006005 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2666(7) -0.0286(7) 0.1299(5) 0.0405(13) Uani 1 1 d . . . . .
H4 H 0.354085 -0.113234 0.155104 0.049 Uiso 1 1 calc R U . . .
C3 C 0.1590(6) 0.0890(6) 0.1875(4) 0.0325(11) Uani 1 1 d . . . . .
H3 H 0.174053 0.083338 0.252627 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0749(6) 0.3759(5) 0.2988(3) 0.0233(9) Uani 1 1 d . . . . .
C12 C 0.2374(6) 0.5419(5) 0.6098(3) 0.0200(8) Uani 1 1 d . . . . .
C13 C -0.1439(6) 0.6187(6) 0.2512(3) 0.0228(9) Uani 1 1 d . . . . .
C14 C -0.4249(6) 0.5406(5) 0.2584(3) 0.0210(8) Uani 1 1 d . . . . .
C15 C -0.1094(6) 0.1889(5) 0.3329(3) 0.0216(8) Uani 1 1 d . . . . .
C16 C -0.3070(6) 0.2584(5) 0.1967(3) 0.0227(9) Uani 1 1 d . . . . .


_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
W1 C12 2.154(4) 2_566 ?
W1 C11 2.154(5) . ?
W1 C14 2.156(5) . ?
W1 C15 2.159(5) . ?
W1 C13 2.161(5) . ?
W1 C16 2.172(5) . ?
W1 N2 2.219(4) . ?
W1 N1 2.220(4) . ?
W1 K1 3.9402(11) 1_455 ?
K1 O1 2.750(5) . ?
K1 N3 2.803(5) . ?
K1 N4 2.860(5) . ?
K1 O3 2.865(5) . ?
K1 C12 3.146(4) 2_666 ?
K1 C15 3.146(5) 1_655 ?
K1 N4 3.219(4) 2_666 ?
K1 N7 3.283(5) 1_655 ?
K1 C16 3.305(5) 1_655 ?
K1 O2 3.363(4) 1_455 ?
K1 C14 3.406(5) 1_655 ?
K2 O1 2.777(4) . ?
K2 O2 2.779(4) . ?
K2 N7 2.892(5) 2_656 ?
K2 N6 2.896(5) 2_566 ?
K2 N4 3.039(5) 2_666 ?
K2 N5 3.061(5) 2_666 ?
N3 C11 1.140(6) . ?
N1 C10 1.345(6) . ?
N1 C1 1.367(6) . ?
N2 C2 1.352(6) . ?
N2 C3 1.354(6) . ?
N7 C15 1.140(6) . ?
N4 C12 1.150(6) . ?
N8 C16 1.141(6) . ?
N6 C14 1.156(6) . ?
N5 C13 1.150(6) . ?
C1 C7 1.390(7) . ?
C1 C2 1.467(7) . ?
C7 C8 1.365(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C2 C6 1.397(7) . ?
C6 C5 1.367(8) . ?
C6 H6 0.9500 . ?
C5 C4 1.386(9) . ?
C5 H5 0.9500 . ?
C4 C3 1.376(7) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?

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
C12 W1 C11 78.67(17) 2_566 . ?
C12 W1 C14 70.50(17) 2_566 . ?
C11 W1 C14 139.25(17) . . ?
C12 W1 C15 69.03(17) 2_566 . ?
C11 W1 C15 78.86(17) . . ?
C14 W1 C15 112.48(17) . . ?
C12 W1 C13 78.28(17) 2_566 . ?
C11 W1 C13 69.58(18) . . ?
C14 W1 C13 78.43(17) . . ?
C15 W1 C13 138.21(18) . . ?
C12 W1 C16 109.70(17) 2_566 . ?
C11 W1 C16 144.90(18) . . ?
C14 W1 C16 72.71(17) . . ?
C15 W1 C16 73.23(17) . . ?
C13 W1 C16 144.73(18) . . ?
C12 W1 N2 142.17(16) 2_566 . ?
C11 W1 N2 75.44(16) . . ?
C14 W1 N2 143.67(15) . . ?
C15 W1 N2 79.20(16) . . ?
C13 W1 N2 116.65(16) . . ?
C16 W1 N2 78.76(16) . . ?
C12 W1 N1 144.97(16) 2_566 . ?
C11 W1 N1 114.87(16) . . ?
C14 W1 N1 80.37(15) . . ?
C15 W1 N1 142.89(16) . . ?
C13 W1 N1 77.15(16) . . ?
C16 W1 N1 78.41(16) . . ?
N2 W1 N1 72.14(14) . . ?
C12 W1 K1 52.79(11) 2_566 1_455 ?
C11 W1 K1 119.11(13) . 1_455 ?
C14 W1 K1 59.70(12) . 1_455 ?
C15 W1 K1 52.80(12) . 1_455 ?
C13 W1 K1 122.56(13) . 1_455 ?
C16 W1 K1 57.02(13) . 1_455 ?
N2 W1 K1 120.42(10) . 1_455 ?
N1 W1 K1 126.01(10) . 1_455 ?
O1 K1 N3 136.65(14) . . ?
O1 K1 N4 92.01(13) . . ?
N3 K1 N4 74.62(14) . . ?
O1 K1 O3 87.99(14) . . ?
N3 K1 O3 78.82(14) . . ?
N4 K1 O3 140.92(13) . . ?
O1 K1 C12 95.86(12) . 2_666 ?
N3 K1 C12 125.07(14) . 2_666 ?
N4 K1 C12 92.06(13) . 2_666 ?
O3 K1 C12 126.83(12) . 2_666 ?
O1 K1 C15 82.31(12) . 1_655 ?
N3 K1 C15 135.31(13) . 1_655 ?
N4 K1 C15 135.86(13) . 1_655 ?
O3 K1 C15 82.86(12) . 1_655 ?
C12 K1 C15 45.71(12) 2_666 1_655 ?
O1 K1 N4 84.31(12) . 2_666 ?
N3 K1 N4 128.93(14) . 2_666 ?
N4 K1 N4 75.27(14) . 2_666 ?
O3 K1 N4 143.35(13) . 2_666 ?
C12 K1 N4 20.77(11) 2_666 2_666 ?
C15 K1 N4 60.63(12) 1_655 2_666 ?
O1 K1 N7 64.14(12) . 1_655 ?
N3 K1 N7 145.36(13) . 1_655 ?
N4 K1 N7 139.17(13) . 1_655 ?
O3 K1 N7 74.36(13) . 1_655 ?
C12 K1 N7 60.59(11) 2_666 1_655 ?
C15 K1 N7 20.29(11) 1_655 1_655 ?
N4 K1 N7 70.03(12) 2_666 1_655 ?
O1 K1 C16 124.82(12) . 1_655 ?
N3 K1 C16 88.18(13) . 1_655 ?
N4 K1 C16 137.59(13) . 1_655 ?
O3 K1 C16 68.22(12) . 1_655 ?
C12 K1 C16 66.44(12) 2_666 1_655 ?
C15 K1 C16 47.13(12) 1_655 1_655 ?
N4 K1 C16 87.21(12) 2_666 1_655 ?
N7 K1 C16 61.75(12) 1_655 1_655 ?
O1 K1 O2 80.62(11) . 1_455 ?
N3 K1 O2 56.97(12) . 1_455 ?
N4 K1 O2 58.92(11) . 1_455 ?
O3 K1 O2 82.64(11) . 1_455 ?
C12 K1 O2 150.37(11) 2_666 1_455 ?
C15 K1 O2 157.90(12) 1_655 1_455 ?
N4 K1 O2 130.81(11) 2_666 1_455 ?
N7 K1 O2 137.96(11) 1_655 1_455 ?
C16 K1 O2 138.74(11) 1_655 1_455 ?
O1 K1 C14 139.95(12) . 1_655 ?
N3 K1 C14 82.84(13) . 1_655 ?
N4 K1 C14 93.87(12) . 1_655 ?
O3 K1 C14 110.78(12) . 1_655 ?
C12 K1 C14 44.40(11) 2_666 1_655 ?
C15 K1 C14 66.25(12) 1_655 1_655 ?
N4 K1 C14 59.24(11) 2_666 1_655 ?
N7 K1 C14 86.54(11) 1_655 1_655 ?
C16 K1 C14 44.92(11) 1_655 1_655 ?
O2 K1 C14 134.98(11) 1_455 1_655 ?
O1 K1 W1 112.42(9) . 1_655 ?
N3 K1 W1 110.16(10) . 1_655 ?
N4 K1 W1 118.35(10) . 1_655 ?
O3 K1 W1 97.41(9) . 1_655 ?
C12 K1 W1 33.04(8) 2_666 1_655 ?
C15 K1 W1 33.14(8) 1_655 1_655 ?
N4 K1 W1 53.82(8) 2_666 1_655 ?
N7 K1 W1 53.43(8) 1_655 1_655 ?
C16 K1 W1 33.45(8) 1_655 1_655 ?
O2 K1 W1 166.97(8) 1_455 1_655 ?
C14 K1 W1 33.12(8) 1_655 1_655 ?
O1 K2 O2 123.76(13) . . ?
O1 K2 N7 77.17(13) . 2_656 ?
O2 K2 N7 76.78(13) . 2_656 ?
O1 K2 N6 76.29(12) . 2_566 ?
O2 K2 N6 157.46(13) . 2_566 ?
N7 K2 N6 121.25(14) 2_656 2_566 ?
O1 K2 N4 87.34(13) . 2_666 ?
O2 K2 N4 81.94(13) . 2_666 ?
N7 K2 N4 139.88(14) 2_656 2_666 ?
N6 K2 N4 89.54(13) 2_566 2_666 ?
O1 K2 N5 148.82(13) . 2_666 ?
O2 K2 N5 68.59(13) . 2_666 ?
N7 K2 N5 78.86(13) 2_656 2_666 ?
N6 K2 N5 99.90(13) 2_566 2_666 ?
N4 K2 N5 123.77(12) 2_666 2_666 ?
O1 K2 K1 38.93(9) . . ?
O2 K2 K1 106.87(9) . . ?
N7 K2 K1 106.61(10) 2_656 . ?
N6 K2 K1 82.12(10) 2_566 . ?
N4 K2 K1 48.55(9) 2_666 . ?
N5 K2 K1 172.23(9) 2_666 . ?
O1 K2 K1 94.79(9) . 2_666 ?
O2 K2 K1 109.51(9) . 2_666 ?
N7 K2 K1 171.81(10) 2_656 2_666 ?
N6 K2 K1 54.18(10) 2_566 2_666 ?
N4 K2 K1 39.54(9) 2_666 2_666 ?
N5 K2 K1 108.10(9) 2_666 2_666 ?
K1 K2 K1 66.92(3) . 2_666 ?
K1 O1 K2 101.69(13) . . ?
K2 O2 K1 169.00(15) . 1_655 ?
C11 N3 K1 167.7(4) . . ?
C10 N1 C1 116.9(4) . . ?
C10 N1 W1 124.9(3) . . ?
C1 N1 W1 117.8(3) . . ?
C2 N2 C3 117.7(4) . . ?
C2 N2 W1 117.8(3) . . ?
C3 N2 W1 124.3(3) . . ?
C15 N7 K2 144.4(4) . 2_656 ?
C15 N7 K1 73.1(3) . 1_455 ?
K2 N7 K1 134.00(16) 2_656 1_455 ?
C12 N4 K1 144.1(4) . . ?
C12 N4 K2 117.9(4) . 2_666 ?
K1 N4 K2 97.89(13) . 2_666 ?
C12 N4 K1 76.1(3) . 2_666 ?
K1 N4 K1 104.73(14) . 2_666 ?
K2 N4 K1 86.40(12) 2_666 2_666 ?
C14 N6 K2 149.1(4) . 2_566 ?
C13 N5 K2 113.6(4) . 2_666 ?
N1 C1 C7 122.1(5) . . ?
N1 C1 C2 114.1(4) . . ?
C7 C1 C2 123.7(5) . . ?
C8 C7 C1 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C1 C7 H7 120.0 . . ?
C7 C8 C9 118.0(5) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N1 C10 C9 123.4(5) . . ?
N1 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C2 C6 121.7(5) . . ?
N2 C2 C1 115.8(4) . . ?
C6 C2 C1 122.5(5) . . ?
C5 C6 C2 119.9(5) . . ?
C5 C6 H6 120.1 . . ?
C2 C6 H6 120.1 . . ?
C6 C5 C4 118.6(5) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N2 C3 C4 122.8(5) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N3 C11 W1 178.4(4) . . ?
N4 C12 W1 177.3(4) . 2_566 ?
N4 C12 K1 83.2(3) . 2_666 ?
W1 C12 K1 94.17(14) 2_566 2_666 ?
N5 C13 W1 178.4(4) . . ?
N6 C14 W1 178.2(4) . . ?
N6 C14 K1 91.2(3) . 1_455 ?
W1 C14 K1 87.18(14) . 1_455 ?
N7 C15 W1 178.9(4) . . ?
N7 C15 K1 86.6(3) . 1_455 ?
W1 C15 K1 94.06(15) . 1_455 ?
N8 C16 W1 179.4(5) . . ?
N8 C16 K1 90.1(3) . 1_455 ?
W1 C16 K1 89.53(15) . 1_455 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C1 C7 -4.4(7) . . . . ?
W1 N1 C1 C7 168.8(4) . . . . ?
C10 N1 C1 C2 173.2(4) . . . . ?
W1 N1 C1 C2 -13.5(5) . . . . ?
N1 C1 C7 C8 2.5(8) . . . . ?
C2 C1 C7 C8 -175.0(5) . . . . ?
C1 C7 C8 C9 1.6(8) . . . . ?
C7 C8 C9 C10 -3.6(8) . . . . ?
C1 N1 C10 C9 2.4(7) . . . . ?
W1 N1 C10 C9 -170.4(4) . . . . ?
C8 C9 C10 N1 1.6(8) . . . . ?
C3 N2 C2 C6 1.3(7) . . . . ?
W1 N2 C2 C6 -173.4(4) . . . . ?
C3 N2 C2 C1 -175.4(4) . . . . ?
W1 N2 C2 C1 9.8(5) . . . . ?
N1 C1 C2 N2 2.4(6) . . . . ?
C7 C1 C2 N2 -180.0(5) . . . . ?
N1 C1 C2 C6 -174.4(5) . . . . ?
C7 C1 C2 C6 3.3(8) . . . . ?
N2 C2 C6 C5 0.6(8) . . . . ?
C1 C2 C6 C5 177.1(5) . . . . ?
C2 C6 C5 C4 -2.3(9) . . . . ?
C6 C5 C4 C3 2.1(10) . . . . ?
C2 N2 C3 C4 -1.6(8) . . . . ?
W1 N2 C3 C4 172.8(4) . . . . ?
C5 C4 C3 N2 -0.1(9) . . . . ?
K1 N4 C12 K1 96.0(6) . . . 2_666 ?
K2 N4 C12 K1 -78.2(3) 2_666 . . 2_666 ?
K2 N6 C14 K1 39.6(7) 2_566 . . 1_455 ?
K2 N7 C15 K1 145.3(6) 2_656 . . 1_455 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7 N5 0.95 2.69 3.470(7) 139.2 2_565 y
C9 H9 N8 0.95 2.62 3.275(7) 126.3 2_465 y

_refine_diff_density_max         3.350
_refine_diff_density_min         -3.028
_refine_diff_density_rms         0.267

