# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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 2295051'
loop_
_audit_author_name
_audit_author_address
'Maciej Hodorowicz'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H46 N8 O2 P2 W'
_chemical_formula_weight         1108.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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                   12.61380(10)
_cell_length_b                   21.62890(10)
_cell_length_c                   21.86200(10)
_cell_angle_alpha                117.8730(10)
_cell_angle_beta                 90.93
_cell_angle_gamma                103.30
_cell_volume                     5077.68(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    104021
_cell_measurement_theta_min      3.6200
_cell_measurement_theta_max      76.6440

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.208
_shelx_estimated_absorpt_T_min   0.304
_shelx_estimated_absorpt_T_max   0.624
_exptl_absorpt_correction_T_min  0.13329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      259.99(10)
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            151357
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.782
_diffrn_reflns_theta_max         76.783
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             20086
_reflns_number_gt                18471
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0659P)²+4.0381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         20086
_refine_ls_number_parameters     1292
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_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 0.93919(2) 0.33979(2) 0.13544(2) 0.02737(6) Uani 1 1 d . . . . .
W2 W 0.92975(2) 0.32333(2) 0.62296(2) 0.02876(6) Uani 1 1 d . . . . .
P1 P 0.55541(6) 0.61933(4) 0.15590(4) 0.03166(16) Uani 1 1 d . . . . .
P3 P 0.55066(6) 0.61491(4) 0.65470(4) 0.03071(16) Uani 1 1 d . . . . .
P2 P 0.71158(7) 0.98301(5) 0.29862(5) 0.03846(18) Uani 1 1 d . . . . .
P4 P 0.76318(8) 0.99379(5) 0.83919(5) 0.0417(2) Uani 1 1 d . . . . .
O4 O 0.0795(3) 0.43002(16) 0.41040(16) 0.0570(7) Uani 1 1 d D . . . .
O1 O 0.9227(3) 0.57822(19) 0.09553(18) 0.0674(9) Uani 1 1 d D . . . .
N9 N 0.9099(3) 0.48480(16) 0.66476(17) 0.0411(6) Uani 1 1 d . . . . .
N13 N 0.9933(3) 0.37090(18) 0.50139(17) 0.0466(7) Uani 1 1 d . . . . .
N5 N 1.0042(3) 0.38318(18) 0.01152(16) 0.0448(7) Uani 1 1 d . . . . .
C6 C 1.0175(3) 0.33015(18) 0.21927(17) 0.0368(7) Uani 1 1 d . . . . .
C13 C 0.9723(3) 0.35283(16) 0.54211(17) 0.0327(6) Uani 1 1 d . . . . .
N10 N 0.8068(3) 0.4010(2) 0.7554(2) 0.0563(9) Uani 1 1 d . . . . .
C10 C 0.8589(3) 0.38979(18) 0.70214(17) 0.0358(7) Uani 1 1 d . . . . .
C1 C 0.9094(3) 0.43964(16) 0.17452(16) 0.0306(6) Uani 1 1 d . . . . .
C83 C 0.6366(3) 0.65569(18) 0.61114(18) 0.0335(7) Uani 1 1 d . . . . .
N8 N 0.7206(3) 0.25727(18) 0.01307(18) 0.0483(7) Uani 1 1 d . . . . .
C5 C 0.9816(3) 0.36641(16) 0.05280(16) 0.0326(6) Uani 1 1 d . . . . .
N15 N 1.1901(3) 0.42189(18) 0.66771(19) 0.0506(8) Uani 1 1 d . . . . .
C16 C 0.7869(3) 0.27457(17) 0.54272(17) 0.0354(7) Uani 1 1 d . . . . .
C36 C 0.5021(3) 0.7142(2) 0.28327(19) 0.0424(8) Uani 1 1 d . . . . .
H36 H 0.440586 0.712045 0.257584 0.051 Uiso 1 1 calc R U . . .
N4 N 1.0299(3) 0.19547(18) 0.03238(18) 0.0534(8) Uani 1 1 d . . . . .
N2 N 0.8149(4) 0.4194(2) 0.2661(2) 0.0575(10) Uani 1 1 d . . . . .
C29 C 0.4205(3) 0.6113(2) 0.12114(18) 0.0361(7) Uani 1 1 d . . . . .
C35 C 0.5762(3) 0.67542(18) 0.24952(17) 0.0357(7) Uani 1 1 d . . . . .
C9 C 0.8994(3) 0.42322(16) 0.66440(16) 0.0315(6) Uani 1 1 d . . . . .
C23 C 0.6539(3) 0.65909(18) 0.11707(19) 0.0369(7) Uani 1 1 d . . . . .
N6 N 1.0597(3) 0.32562(19) 0.26261(16) 0.0478(7) Uani 1 1 d . . . . .
C65 C 0.5802(3) 0.53147(18) 0.63740(17) 0.0334(6) Uani 1 1 d . . . . .
C78 C 0.6770(3) 0.6810(2) 0.7834(2) 0.0452(8) Uani 1 1 d . . . . .
H78 H 0.725065 0.654451 0.759208 0.054 Uiso 1 1 calc R U . . .
C70 C 0.6536(3) 0.50376(19) 0.59186(18) 0.0370(7) Uani 1 1 d . . . . .
H70 H 0.690303 0.529037 0.570367 0.044 Uiso 1 1 calc R U . . .
C7 C 1.1115(3) 0.40287(17) 0.16140(17) 0.0336(6) Uani 1 1 d . . . . .
C88 C 0.7418(3) 0.7013(2) 0.6439(2) 0.0498(9) Uani 1 1 d . . . . .
H88 H 0.765917 0.713476 0.689534 0.060 Uiso 1 1 calc R U . . .
N1 N 0.9174(3) 0.50001(17) 0.17310(18) 0.0437(7) Uani 1 1 d . . . . .
C4 C 0.9988(3) 0.24223(18) 0.06755(17) 0.0365(7) Uani 1 1 d . . . . .
N14 N 1.0466(3) 0.3129(2) 0.75386(18) 0.0578(9) Uani 1 1 d . . . . .
N16 N 0.7106(3) 0.24920(18) 0.50072(18) 0.0537(8) Uani 1 1 d . . . . .
C71 C 0.4097(3) 0.59781(18) 0.62233(17) 0.0351(7) Uani 1 1 d . . . . .
C72 C 0.3366(3) 0.5291(2) 0.59591(18) 0.0402(7) Uani 1 1 d . . . . .
H72 H 0.360007 0.491229 0.595598 0.048 Uiso 1 1 calc R U . . .
C66 C 0.5266(3) 0.4938(2) 0.6702(2) 0.0448(8) Uani 1 1 d . . . . .
H66 H 0.478595 0.512750 0.701322 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7962(3) 0.28740(17) 0.05530(16) 0.0329(6) Uani 1 1 d . . . . .
C77 C 0.5784(3) 0.67368(17) 0.74778(17) 0.0350(7) Uani 1 1 d . . . . .
C22 C 0.6536(3) 0.5058(2) 0.09781(19) 0.0414(8) Uani 1 1 d . . . . .
H22 H 0.699518 0.532921 0.081096 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5204(4) 0.7563(2) 0.3559(2) 0.0557(10) Uani 1 1 d . . . . .
H37 H 0.470133 0.781494 0.378898 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5725(3) 0.53227(18) 0.13641(17) 0.0361(7) Uani 1 1 d . . . . .
C69 C 0.6713(3) 0.4381(2) 0.57884(19) 0.0447(8) Uani 1 1 d . . . . .
H69 H 0.720536 0.419311 0.548613 0.054 Uiso 1 1 calc R U . . .
N3 N 0.7513(3) 0.2361(2) 0.1770(2) 0.0570(9) Uani 1 1 d . . . . .
C30 C 0.3340(3) 0.5494(2) 0.09938(19) 0.0461(8) Uani 1 1 d . . . . .
H30 H 0.345606 0.508954 0.100359 0.055 Uiso 1 1 calc R U . . .
C2 C 0.8693(3) 0.40773(17) 0.21377(17) 0.0347(7) Uani 1 1 d . . . . .
C40 C 0.6684(3) 0.6785(2) 0.2882(2) 0.0448(8) Uani 1 1 d . . . . .
H40 H 0.717388 0.651800 0.265641 0.054 Uiso 1 1 calc R U . . .
N12 N 1.0267(4) 0.1809(2) 0.5222(2) 0.0624(9) Uani 1 1 d . . . . .
C68 C 0.6170(3) 0.4005(2) 0.6102(2) 0.0480(9) Uani 1 1 d . . . . .
H68 H 0.628534 0.356037 0.600414 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9941(3) 0.22784(19) 0.55529(19) 0.0414(8) Uani 1 1 d . . . . .
C59 C 0.7793(3) 1.06733(19) 0.3031(2) 0.0442(8) Uani 1 1 d . . . . .
C74 C 0.1942(3) 0.5725(3) 0.5702(2) 0.0592(11) Uani 1 1 d . . . . .
H74 H 0.121585 0.563897 0.552513 0.071 Uiso 1 1 calc R U . . .
N7 N 1.1999(3) 0.43898(18) 0.17738(18) 0.0503(8) Uani 1 1 d . . . . .
C67 C 0.5449(4) 0.4284(2) 0.6563(2) 0.0504(9) Uani 1 1 d . . . . .
H67 H 0.508852 0.402991 0.677852 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5041(3) 0.4916(2) 0.1617(2) 0.0476(9) Uani 1 1 d . . . . .
H18 H 0.450782 0.509560 0.188334 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6408(3) 0.92006(19) 0.21135(19) 0.0435(8) Uani 1 1 d . . . . .
C95 C 0.7936(3) 1.07343(19) 0.82910(19) 0.0403(7) Uani 1 1 d . . . . .
C47 C 0.6114(3) 0.99650(19) 0.35727(19) 0.0427(8) Uani 1 1 d . . . . .
C79 C 0.7036(4) 0.7277(3) 0.8546(2) 0.0562(10) Uani 1 1 d . . . . .
H79 H 0.770210 0.733526 0.878184 0.067 Uiso 1 1 calc R U . . .
C89 C 0.6680(3) 0.92345(19) 0.7644(2) 0.0478(8) Uani 1 1 d . . . . .
C28 C 0.7497(3) 0.7125(2) 0.1570(2) 0.0452(8) Uani 1 1 d . . . . .
H28 H 0.761956 0.730537 0.205101 0.054 Uiso 1 1 calc R U . . .
C84 C 0.6025(3) 0.6380(2) 0.5433(2) 0.0508(9) Uani 1 1 d . . . . .
H84 H 0.532642 0.607433 0.521260 0.061 Uiso 1 1 calc R U . . .
C107 C 0.8819(3) 0.9642(2) 0.8470(2) 0.0502(9) Uani 1 1 d . . . . .
C14 C 1.0059(3) 0.31449(19) 0.70783(18) 0.0405(7) Uani 1 1 d . . . . .
C96 C 0.8622(3) 1.1392(2) 0.8814(2) 0.0486(9) Uani 1 1 d . . . . .
H96 H 0.892868 1.142136 0.921913 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8133(3) 0.2436(2) 0.6405(2) 0.0498(9) Uani 1 1 d . . . . .
C85 C 0.6706(4) 0.6649(2) 0.5077(2) 0.0602(11) Uani 1 1 d . . . . .
H85 H 0.646398 0.653172 0.462247 0.072 Uiso 1 1 calc R U . . .
C100 C 0.7461(3) 1.0713(2) 0.7694(2) 0.0476(8) Uani 1 1 d . . . . .
H100 H 0.698225 1.028498 0.734962 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6656(3) 0.4383(2) 0.0843(2) 0.0490(9) Uani 1 1 d . . . . .
H21 H 0.720728 0.420791 0.059344 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5963(4) 0.3976(2) 0.1077(2) 0.0552(10) Uani 1 1 d . . . . .
H20 H 0.603272 0.351974 0.097314 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8265(3) 0.7384(2) 0.1243(3) 0.0556(10) Uani 1 1 d . . . . .
H27 H 0.890343 0.774456 0.150761 0.067 Uiso 1 1 calc R U . . .
C82 C 0.5048(3) 0.7115(2) 0.7838(2) 0.0452(8) Uani 1 1 d . . . . .
H82 H 0.438790 0.706641 0.760225 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6360(3) 0.6323(2) 0.0450(2) 0.0476(9) Uani 1 1 d . . . . .
H24 H 0.571721 0.596839 0.018456 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1014(3) 0.38648(18) 0.65051(18) 0.0344(7) Uani 1 1 d . . . . .
C73 C 0.2292(3) 0.5177(3) 0.5702(2) 0.0542(10) Uani 1 1 d . . . . .
H73 H 0.180185 0.471898 0.552702 0.065 Uiso 1 1 calc R U . . .
C64 C 0.8503(4) 1.1210(2) 0.3638(2) 0.0583(11) Uani 1 1 d . . . . .
H64 H 0.866025 1.111393 0.399676 0.070 Uiso 1 1 calc R U . . .
C26 C 0.8095(3) 0.7115(2) 0.0531(2) 0.0554(10) Uani 1 1 d . . . . .
H26 H 0.862321 0.728878 0.031674 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8186(3) 0.26693(18) 0.15947(18) 0.0379(7) Uani 1 1 d . . . . .
C98 C 0.8404(4) 1.1971(2) 0.8132(2) 0.0553(10) Uani 1 1 d . . . . .
H98 H 0.857562 1.238081 0.807386 0.066 Uiso 1 1 calc R U . . .
C34 C 0.4029(4) 0.6711(2) 0.1178(2) 0.0518(9) Uani 1 1 d . . . . .
H34 H 0.460866 0.712402 0.131363 0.062 Uiso 1 1 calc R U . . .
C76 C 0.3736(3) 0.6533(2) 0.6221(2) 0.0510(9) Uani 1 1 d . . . . .
H76 H 0.422055 0.699248 0.639382 0.061 Uiso 1 1 calc R U . . .
C102 C 0.6877(3) 1.0773(2) 0.9632(2) 0.0561(10) Uani 1 1 d . . . . .
H102 H 0.699706 1.113700 0.950734 0.067 Uiso 1 1 calc R U . . .
C80 C 0.6301(4) 0.7656(2) 0.8904(2) 0.0634(12) Uani 1 1 d . . . . .
H80 H 0.647935 0.797239 0.938233 0.076 Uiso 1 1 calc R U . . .
C86 C 0.7747(4) 0.7093(3) 0.5398(3) 0.0606(11) Uani 1 1 d . . . . .
H86 H 0.821652 0.726627 0.515609 0.073 Uiso 1 1 calc R U . . .
C38 C 0.6129(4) 0.7605(2) 0.3936(2) 0.0591(11) Uani 1 1 d . . . . .
H38 H 0.626112 0.789957 0.441846 0.071 Uiso 1 1 calc R U . . .
C97 C 0.8841(4) 1.2004(2) 0.8724(2) 0.0541(10) Uani 1 1 d . . . . .
H97 H 0.929291 1.244152 0.907287 0.065 Uiso 1 1 calc R U . . .
C87 C 0.8092(3) 0.7279(3) 0.6081(3) 0.0647(12) Uani 1 1 d . . . . .
H87 H 0.878908 0.758816 0.629917 0.078 Uiso 1 1 calc R U . . .
C99 C 0.7703(4) 1.1327(2) 0.7615(2) 0.0536(9) Uani 1 1 d . . . . .
H99 H 0.739586 1.130810 0.721515 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7140(4) 0.6585(2) 0.0133(2) 0.0557(10) Uani 1 1 d . . . . .
H25 H 0.702506 0.640667 -0.034831 0.067 Uiso 1 1 calc R U . . .
C75 C 0.2651(4) 0.6408(3) 0.5960(2) 0.0605(11) Uani 1 1 d . . . . .
H75 H 0.240562 0.678157 0.595995 0.073 Uiso 1 1 calc R U . . .
C103 C 0.6519(4) 1.0900(3) 1.0265(2) 0.0681(13) Uani 1 1 d . . . . .
H103 H 0.640728 1.134958 1.056610 0.082 Uiso 1 1 calc R U . . .
C112 C 0.8759(4) 0.8913(3) 0.8169(3) 0.0708(13) Uani 1 1 d . . . . .
H112 H 0.814660 0.857572 0.784848 0.085 Uiso 1 1 calc R U . . .
C48 C 0.6074(3) 1.0662(2) 0.4053(2) 0.0522(9) Uani 1 1 d . . . . .
H48 H 0.660089 1.106227 0.409033 0.063 Uiso 1 1 calc R U . . .
C101 C 0.7058(3) 1.01143(19) 0.91842(19) 0.0457(8) Uani 1 1 d . . . . .
N11 N 0.7511(4) 0.2058(3) 0.6533(3) 0.0896(16) Uani 1 1 d . . . . .
C53 C 0.8138(3) 0.9464(2) 0.3170(2) 0.0467(8) Uani 1 1 d . . . . .
C52 C 0.5319(3) 0.9367(2) 0.3527(2) 0.0563(10) Uani 1 1 d . . . . .
H52 H 0.534133 0.889751 0.321181 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6866(4) 0.7213(3) 0.3602(2) 0.0546(10) Uani 1 1 d . . . . .
H39 H 0.748094 0.723717 0.386164 0.065 Uiso 1 1 calc R U . . .
C63 C 0.8967(4) 1.1881(3) 0.3702(3) 0.0768(16) Uani 1 1 d . . . . .
H63 H 0.944053 1.224015 0.410445 0.092 Uiso 1 1 calc R U . . .
C19 C 0.5165(4) 0.4240(2) 0.1467(2) 0.0572(11) Uani 1 1 d . . . . .
H19 H 0.470651 0.396394 0.162958 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2306(3) 0.5481(3) 0.0763(2) 0.0657(13) Uani 1 1 d . . . . .
H31 H 0.172268 0.506939 0.062270 0.079 Uiso 1 1 calc R U . . .
C60 C 0.7572(4) 1.0815(3) 0.2495(3) 0.0608(11) Uani 1 1 d . . . . .
H60 H 0.710630 1.045755 0.208785 0.073 Uiso 1 1 calc R U . . .
C94 C 0.7036(4) 0.8957(2) 0.6989(2) 0.0601(10) Uani 1 1 d . . . . .
H94 H 0.777761 0.909284 0.695359 0.072 Uiso 1 1 calc R U . . .
C42 C 0.6965(4) 0.8805(3) 0.1603(2) 0.0627(11) Uani 1 1 d . . . . .
H42 H 0.770784 0.885557 0.170709 0.075 Uiso 1 1 calc R U . . .
C92 C 0.5186(5) 0.8287(2) 0.6440(3) 0.0762(15) Uani 1 1 d . . . . .
H92 H 0.467884 0.798288 0.603672 0.091 Uiso 1 1 calc R U . . .
C51 C 0.4507(4) 0.9474(3) 0.3947(3) 0.0694(13) Uani 1 1 d . . . . .
H51 H 0.398035 0.907576 0.391450 0.083 Uiso 1 1 calc R U . . .
C32 C 0.2139(4) 0.6073(4) 0.0740(3) 0.0780(17) Uani 1 1 d . . . . .
H32 H 0.144023 0.606152 0.058423 0.094 Uiso 1 1 calc R U . . .
C33 C 0.2994(4) 0.6686(3) 0.0945(3) 0.0708(14) Uani 1 1 d . . . . .
H33 H 0.287099 0.708455 0.092497 0.085 Uiso 1 1 calc R U . . .
C90 C 0.5576(4) 0.9021(2) 0.7692(3) 0.0623(11) Uani 1 1 d . . . . .
H90 H 0.532772 0.919516 0.812412 0.075 Uiso 1 1 calc R U . . .
C106 C 0.6877(4) 0.9572(3) 0.9380(3) 0.0650(12) Uani 1 1 d . . . . .
H106 H 0.700848 0.912680 0.908893 0.078 Uiso 1 1 calc R U . . .
C49 C 0.5260(4) 1.0763(3) 0.4473(2) 0.0643(11) Uani 1 1 d . . . . .
H49 H 0.524183 1.123031 0.479640 0.077 Uiso 1 1 calc R U . . .
C81 C 0.5309(4) 0.7570(2) 0.8560(2) 0.0607(11) Uani 1 1 d . . . . .
H81 H 0.481264 0.781570 0.880958 0.073 Uiso 1 1 calc R U . . .
C56 C 0.9704(5) 0.8808(3) 0.3313(3) 0.0797(15) Uani 1 1 d . . . . .
H56 H 1.022800 0.858771 0.336033 0.096 Uiso 1 1 calc R U . . .
C44 C 0.5330(4) 0.8241(3) 0.0772(2) 0.0653(12) Uani 1 1 d . . . . .
H44 H 0.496996 0.792428 0.031824 0.078 Uiso 1 1 calc R U . . .
C93 C 0.6286(5) 0.8483(3) 0.6394(3) 0.0734(14) Uani 1 1 d . . . . .
H93 H 0.652617 0.829539 0.595961 0.088 Uiso 1 1 calc R U . . .
C108 C 0.9743(4) 1.0142(3) 0.8946(3) 0.0847(16) Uani 1 1 d . . . . .
H108 H 0.981167 1.063821 0.915350 0.102 Uiso 1 1 calc R U . . .
C45 C 0.4770(4) 0.8615(3) 0.1276(3) 0.0759(14) Uani 1 1 d . . . . .
H45 H 0.402005 0.854455 0.117085 0.091 Uiso 1 1 calc R U . . .
C50 C 0.4467(4) 1.0168(3) 0.4416(3) 0.0690(13) Uani 1 1 d . . . . .
H50 H 0.390796 1.023643 0.469373 0.083 Uiso 1 1 calc R U . . .
C61 C 0.8054(5) 1.1496(3) 0.2571(4) 0.0817(17) Uani 1 1 d . . . . .
H61 H 0.791532 1.159589 0.221215 0.098 Uiso 1 1 calc R U . . .
C46 C 0.5301(4) 0.9102(3) 0.1945(2) 0.0656(12) Uani 1 1 d . . . . .
H46 H 0.491050 0.936539 0.228553 0.079 Uiso 1 1 calc R U . . .
C62 C 0.8735(5) 1.2024(3) 0.3175(4) 0.089(2) Uani 1 1 d . . . . .
H62 H 0.904141 1.248276 0.322561 0.107 Uiso 1 1 calc R U . . .
C55 C 0.8729(5) 0.8707(3) 0.3543(3) 0.0873(17) Uani 1 1 d . . . . .
H55 H 0.858495 0.840958 0.374704 0.105 Uiso 1 1 calc R U . . .
C58 C 0.9138(4) 0.9569(3) 0.2932(3) 0.0693(13) Uani 1 1 d . . . . .
H58 H 0.929034 0.985991 0.272044 0.083 Uiso 1 1 calc R U . . .
C43 C 0.6413(5) 0.8326(3) 0.0926(2) 0.0729(14) Uani 1 1 d . . . . .
H43 H 0.679455 0.806322 0.057804 0.087 Uiso 1 1 calc R U . . .
C104 C 0.6328(4) 1.0358(3) 1.0445(3) 0.0709(13) Uani 1 1 d . . . . .
H104 H 0.607965 1.043951 1.086710 0.085 Uiso 1 1 calc R U . . .
C91 C 0.4842(4) 0.8540(3) 0.7080(3) 0.0781(15) Uani 1 1 d . . . . .
H91 H 0.410156 0.838841 0.710869 0.094 Uiso 1 1 calc R U . . .
C54 C 0.7929(4) 0.9034(3) 0.3485(3) 0.0747(15) Uani 1 1 d . . . . .
H54 H 0.726682 0.896367 0.365498 0.090 Uiso 1 1 calc R U . . .
C111 C 0.9583(5) 0.8672(3) 0.8332(4) 0.0873(18) Uani 1 1 d . . . . .
H111 H 0.953067 0.817741 0.812117 0.105 Uiso 1 1 calc R U . . .
C105 C 0.6501(4) 0.9703(3) 1.0007(3) 0.0761(14) Uani 1 1 d . . . . .
H105 H 0.636533 0.933958 1.013285 0.091 Uiso 1 1 calc R U . . .
C110 C 1.0469(5) 0.9159(4) 0.8800(4) 0.0923(19) Uani 1 1 d . . . . .
H110 H 1.102474 0.899885 0.891629 0.111 Uiso 1 1 calc R U . . .
C57 C 0.9907(5) 0.9240(4) 0.3009(4) 0.0892(17) Uani 1 1 d . . . . .
H57 H 1.057965 0.931394 0.284987 0.107 Uiso 1 1 calc R U . . .
C109 C 1.0556(5) 0.9886(4) 0.9105(4) 0.113(2) Uani 1 1 d . . . . .
H109 H 1.117387 1.021409 0.942459 0.135 Uiso 1 1 calc R U . . .
O3 O 0.1845(5) 0.0906(5) 0.4497(4) 0.218(4) Uani 1 1 d . . . . .
O2 O 0.8162(7) 0.0545(5) 0.5228(5) 0.228(4) Uani 1 1 d . . . . .
H9B H 0.888(3) 0.521(2) 0.700(2) 0.040(10) Uiso 1 1 d . . . . .
H1A H 0.898(4) 0.536(3) 0.205(2) 0.054(13) Uiso 1 1 d . . . . .
H1B H 0.943(4) 0.507(2) 0.134(3) 0.057(13) Uiso 1 1 d . . . . .
H9A H 0.935(4) 0.494(2) 0.630(2) 0.051(12) Uiso 1 1 d . . . . .
H10B H 0.789(4) 0.370(3) 0.765(3) 0.057(14) Uiso 1 1 d . . . . .
H10A H 0.784(4) 0.436(3) 0.772(3) 0.052(13) Uiso 1 1 d . . . . .
H2B H 0.794(4) 0.383(3) 0.273(3) 0.063(14) Uiso 1 1 d . . . . .
H2A H 0.797(4) 0.452(3) 0.284(3) 0.056(15) Uiso 1 1 d . . . . .
H40B H 0.074(4) 0.397(2) 0.3684(12) 0.074(17) Uiso 1 1 d D . . . .
H11A H 0.931(4) 0.590(2) 0.0646(17) 0.059(13) Uiso 1 1 d D . . . .
H40A H 0.063(4) 0.409(2) 0.4342(19) 0.061(14) Uiso 1 1 d D . . . .
H11B H 0.949(5) 0.616(2) 0.1343(14) 0.09(2) Uiso 1 1 d 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 C2 2.040(3) . ?
W1 C1 2.048(3) . ?
W1 C8 2.170(3) . ?
W1 C5 2.178(3) . ?
W1 C6 2.184(3) . ?
W1 C3 2.184(3) . ?
W1 C7 2.187(3) . ?
W1 C4 2.250(3) . ?
W2 C10 2.044(3) . ?
W2 C9 2.049(3) . ?
W2 C16 2.175(3) . ?
W2 C15 2.178(3) . ?
W2 C13 2.179(3) . ?
W2 C11 2.179(3) . ?
W2 C14 2.182(3) . ?
W2 C12 2.251(4) . ?
P1 C29 1.789(3) . ?
P1 C17 1.793(3) . ?
P1 C23 1.797(3) . ?
P1 C35 1.801(3) . ?
P3 C71 1.793(3) . ?
P3 C65 1.793(3) . ?
P3 C77 1.798(3) . ?
P3 C83 1.800(3) . ?
P2 C59 1.783(4) . ?
P2 C47 1.788(4) . ?
P2 C53 1.790(4) . ?
P2 C41 1.802(4) . ?
P4 C89 1.788(4) . ?
P4 C107 1.792(4) . ?
P4 C95 1.794(4) . ?
P4 C101 1.794(4) . ?
O4 H40B 0.845(19) . ?
O4 H40A 0.837(19) . ?
O1 H11A 0.831(19) . ?
O1 H11B 0.844(19) . ?
N9 C9 1.304(4) . ?
N9 H9B 0.91(4) . ?
N9 H9A 0.92(5) . ?
N13 C13 1.141(4) . ?
N5 C5 1.138(4) . ?
C6 N6 1.134(4) . ?
N10 C10 1.296(5) . ?
N10 H10B 0.79(5) . ?
N10 H10A 0.80(5) . ?
C10 C9 1.366(4) . ?
C1 N1 1.301(4) . ?
C1 C2 1.369(4) . ?
C83 C84 1.380(5) . ?
C83 C88 1.397(5) . ?
N8 C8 1.145(5) . ?
N15 C15 1.141(4) . ?
C16 N16 1.152(5) . ?
C36 C35 1.387(5) . ?
C36 C37 1.394(5) . ?
C36 H36 0.9300 . ?
N4 C4 1.110(5) . ?
N2 C2 1.295(5) . ?
N2 H2B 0.87(5) . ?
N2 H2A 0.72(5) . ?
C29 C30 1.388(5) . ?
C29 C34 1.394(5) . ?
C35 C40 1.398(5) . ?
C23 C28 1.393(5) . ?
C23 C24 1.393(5) . ?
C65 C70 1.390(5) . ?
C65 C66 1.394(5) . ?
C78 C79 1.382(6) . ?
C78 C77 1.393(5) . ?
C78 H78 0.9300 . ?
C70 C69 1.386(5) . ?
C70 H70 0.9300 . ?
C7 N7 1.143(4) . ?
C88 C87 1.374(5) . ?
C88 H88 0.9300 . ?
N1 H1A 0.86(5) . ?
N1 H1B 0.98(5) . ?
N14 C14 1.140(5) . ?
C71 C76 1.381(5) . ?
C71 C72 1.393(5) . ?
C72 C73 1.380(5) . ?
C72 H72 0.9300 . ?
C66 C67 1.377(5) . ?
C66 H66 0.9300 . ?
C77 C82 1.387(5) . ?
C22 C17 1.390(5) . ?
C22 C21 1.393(5) . ?
C22 H22 0.9300 . ?
C37 C38 1.378(7) . ?
C37 H37 0.9300 . ?
C17 C18 1.394(5) . ?
C69 C68 1.370(6) . ?
C69 H69 0.9300 . ?
N3 C3 1.140(5) . ?
C30 C31 1.380(6) . ?
C30 H30 0.9300 . ?
C40 C39 1.384(6) . ?
C40 H40 0.9300 . ?
N12 C12 1.113(5) . ?
C68 C67 1.387(6) . ?
C68 H68 0.9300 . ?
C59 C60 1.382(6) . ?
C59 C64 1.398(6) . ?
C74 C73 1.358(7) . ?
C74 C75 1.376(7) . ?
C74 H74 0.9300 . ?
C67 H67 0.9300 . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C41 C42 1.372(6) . ?
C41 C46 1.379(6) . ?
C95 C96 1.400(5) . ?
C95 C100 1.405(5) . ?
C47 C48 1.391(5) . ?
C47 C52 1.404(5) . ?
C79 C80 1.385(7) . ?
C79 H79 0.9300 . ?
C89 C90 1.385(6) . ?
C89 C94 1.398(6) . ?
C28 C27 1.382(5) . ?
C28 H28 0.9300 . ?
C84 C85 1.377(5) . ?
C84 H84 0.9300 . ?
C107 C112 1.379(6) . ?
C107 C108 1.393(7) . ?
C96 C97 1.394(6) . ?
C96 H96 0.9300 . ?
C11 N11 1.135(5) . ?
C85 C86 1.378(7) . ?
C85 H85 0.9300 . ?
C100 C99 1.383(5) . ?
C100 H100 0.9300 . ?
C21 C20 1.372(6) . ?
C21 H21 0.9300 . ?
C20 C19 1.380(6) . ?
C20 H20 0.9300 . ?
C27 C26 1.376(6) . ?
C27 H27 0.9300 . ?
C82 C81 1.396(6) . ?
C82 H82 0.9300 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9300 . ?
C73 H73 0.9300 . ?
C64 C63 1.373(6) . ?
C64 H64 0.9300 . ?
C26 C25 1.386(6) . ?
C26 H26 0.9300 . ?
C98 C97 1.362(7) . ?
C98 C99 1.389(6) . ?
C98 H98 0.9300 . ?
C34 C33 1.375(6) . ?
C34 H34 0.9300 . ?
C76 C75 1.390(6) . ?
C76 H76 0.9300 . ?
C102 C101 1.375(5) . ?
C102 C103 1.384(6) . ?
C102 H102 0.9300 . ?
C80 C81 1.377(7) . ?
C80 H80 0.9300 . ?
C86 C87 1.384(7) . ?
C86 H86 0.9300 . ?
C38 C39 1.386(7) . ?
C38 H38 0.9300 . ?
C97 H97 0.9300 . ?
C87 H87 0.9300 . ?
C99 H99 0.9300 . ?
C25 H25 0.9300 . ?
C75 H75 0.9300 . ?
C103 C104 1.376(7) . ?
C103 H103 0.9300 . ?
C112 C111 1.375(7) . ?
C112 H112 0.9300 . ?
C48 C49 1.376(6) . ?
C48 H48 0.9300 . ?
C101 C106 1.399(5) . ?
C53 C54 1.377(5) . ?
C53 C58 1.384(6) . ?
C52 C51 1.374(6) . ?
C52 H52 0.9300 . ?
C39 H39 0.9300 . ?
C63 C62 1.368(9) . ?
C63 H63 0.9300 . ?
C19 H19 0.9300 . ?
C31 C32 1.368(8) . ?
C31 H31 0.9300 . ?
C60 C61 1.387(7) . ?
C60 H60 0.9300 . ?
C94 C93 1.380(7) . ?
C94 H94 0.9300 . ?
C42 C43 1.396(6) . ?
C42 H42 0.9300 . ?
C92 C91 1.362(8) . ?
C92 C93 1.374(8) . ?
C92 H92 0.9300 . ?
C51 C50 1.380(7) . ?
C51 H51 0.9300 . ?
C32 C33 1.375(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C90 C91 1.394(7) . ?
C90 H90 0.9300 . ?
C106 C105 1.381(6) . ?
C106 H106 0.9300 . ?
C49 C50 1.389(7) . ?
C49 H49 0.9300 . ?
C81 H81 0.9300 . ?
C56 C55 1.346(8) . ?
C56 C57 1.361(8) . ?
C56 H56 0.9300 . ?
C44 C45 1.351(7) . ?
C44 C43 1.351(7) . ?
C44 H44 0.9300 . ?
C93 H93 0.9300 . ?
C108 C109 1.381(8) . ?
C108 H108 0.9300 . ?
C45 C46 1.379(6) . ?
C45 H45 0.9300 . ?
C50 H50 0.9300 . ?
C61 C62 1.373(9) . ?
C61 H61 0.9300 . ?
C46 H46 0.9300 . ?
C62 H62 0.9300 . ?
C55 C54 1.394(7) . ?
C55 H55 0.9300 . ?
C58 C57 1.380(7) . ?
C58 H58 0.9300 . ?
C43 H43 0.9300 . ?
C104 C105 1.360(7) . ?
C104 H104 0.9300 . ?
C91 H91 0.9300 . ?
C54 H54 0.9300 . ?
C111 C110 1.348(9) . ?
C111 H111 0.9300 . ?
C105 H105 0.9300 . ?
C110 C109 1.366(9) . ?
C110 H110 0.9300 . ?
C57 H57 0.9300 . ?
C109 H109 0.9300 . ?

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
C2 W1 C1 39.15(12) . . ?
C2 W1 C8 97.28(13) . . ?
C1 W1 C8 92.99(12) . . ?
C2 W1 C5 117.39(12) . . ?
C1 W1 C5 78.91(12) . . ?
C8 W1 C5 72.73(12) . . ?
C2 W1 C6 83.67(13) . . ?
C1 W1 C6 110.07(12) . . ?
C8 W1 C6 141.40(12) . . ?
C5 W1 C6 140.35(12) . . ?
C2 W1 C3 76.10(13) . . ?
C1 W1 C3 111.50(13) . . ?
C8 W1 C3 71.31(12) . . ?
C5 W1 C3 142.94(13) . . ?
C6 W1 C3 71.53(13) . . ?
C2 W1 C7 102.06(13) . . ?
C1 W1 C7 83.50(12) . . ?
C8 W1 C7 143.87(12) . . ?
C5 W1 C7 71.31(12) . . ?
C6 W1 C7 71.56(12) . . ?
C3 W1 C7 143.02(12) . . ?
C2 W1 C4 160.35(13) . . ?
C1 W1 C4 160.50(13) . . ?
C8 W1 C4 85.07(12) . . ?
C5 W1 C4 82.00(12) . . ?
C6 W1 C4 82.47(12) . . ?
C3 W1 C4 86.31(13) . . ?
C7 W1 C4 86.67(13) . . ?
C10 W2 C9 39.00(12) . . ?
C10 W2 C16 96.53(13) . . ?
C9 W2 C16 91.81(12) . . ?
C10 W2 C15 102.03(13) . . ?
C9 W2 C15 83.62(12) . . ?
C16 W2 C15 143.55(12) . . ?
C10 W2 C13 117.23(12) . . ?
C9 W2 C13 78.92(12) . . ?
C16 W2 C13 71.90(12) . . ?
C15 W2 C13 71.73(12) . . ?
C10 W2 C11 79.46(15) . . ?
C9 W2 C11 114.76(15) . . ?
C16 W2 C11 71.96(14) . . ?
C15 W2 C11 142.07(14) . . ?
C13 W2 C11 141.60(14) . . ?
C10 W2 C14 81.90(13) . . ?
C9 W2 C14 108.12(13) . . ?
C16 W2 C14 143.03(13) . . ?
C15 W2 C14 71.29(13) . . ?
C13 W2 C14 141.18(13) . . ?
C11 W2 C14 71.46(14) . . ?
C10 W2 C12 160.16(13) . . ?
C9 W2 C12 160.65(13) . . ?
C16 W2 C12 87.56(13) . . ?
C15 W2 C12 85.44(13) . . ?
C13 W2 C12 82.51(12) . . ?
C11 W2 C12 83.41(15) . . ?
C14 W2 C12 83.22(13) . . ?
C29 P1 C17 111.19(17) . . ?
C29 P1 C23 108.15(16) . . ?
C17 P1 C23 109.19(16) . . ?
C29 P1 C35 109.39(16) . . ?
C17 P1 C35 108.20(15) . . ?
C23 P1 C35 110.74(16) . . ?
C71 P3 C65 110.09(16) . . ?
C71 P3 C77 110.84(16) . . ?
C65 P3 C77 107.44(15) . . ?
C71 P3 C83 108.33(15) . . ?
C65 P3 C83 109.71(15) . . ?
C77 P3 C83 110.43(15) . . ?
C59 P2 C47 109.63(17) . . ?
C59 P2 C53 108.32(18) . . ?
C47 P2 C53 113.17(17) . . ?
C59 P2 C41 109.52(17) . . ?
C47 P2 C41 107.99(17) . . ?
C53 P2 C41 108.15(17) . . ?
C89 P4 C107 109.69(19) . . ?
C89 P4 C95 107.15(17) . . ?
C107 P4 C95 113.83(18) . . ?
C89 P4 C101 111.05(19) . . ?
C107 P4 C101 104.83(18) . . ?
C95 P4 C101 110.35(17) . . ?
H40B O4 H40A 107(4) . . ?
H11A O1 H11B 107(4) . . ?
C9 N9 H9B 121(3) . . ?
C9 N9 H9A 124(3) . . ?
H9B N9 H9A 115(4) . . ?
N6 C6 W1 178.9(3) . . ?
N13 C13 W2 177.1(3) . . ?
C10 N10 H10B 119(4) . . ?
C10 N10 H10A 118(3) . . ?
H10B N10 H10A 121(5) . . ?
N10 C10 C9 140.2(4) . . ?
N10 C10 W2 149.1(3) . . ?
C9 C10 W2 70.69(19) . . ?
N1 C1 C2 139.1(3) . . ?
N1 C1 W1 150.8(3) . . ?
C2 C1 W1 70.09(19) . . ?
C84 C83 C88 119.4(3) . . ?
C84 C83 P3 120.3(3) . . ?
C88 C83 P3 120.1(3) . . ?
N5 C5 W1 177.2(3) . . ?
N16 C16 W2 179.3(4) . . ?
C35 C36 C37 119.6(4) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C2 N2 H2B 114(3) . . ?
C2 N2 H2A 121(4) . . ?
H2B N2 H2A 124(5) . . ?
C30 C29 C34 119.7(3) . . ?
C30 C29 P1 122.7(3) . . ?
C34 C29 P1 117.6(3) . . ?
C36 C35 C40 120.1(3) . . ?
C36 C35 P1 121.3(3) . . ?
C40 C35 P1 118.5(3) . . ?
N9 C9 C10 139.7(3) . . ?
N9 C9 W2 149.9(3) . . ?
C10 C9 W2 70.31(19) . . ?
C28 C23 C24 120.2(3) . . ?
C28 C23 P1 121.1(3) . . ?
C24 C23 P1 118.6(3) . . ?
C70 C65 C66 120.1(3) . . ?
C70 C65 P3 121.5(3) . . ?
C66 C65 P3 118.4(3) . . ?
C79 C78 C77 120.2(4) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C69 C70 C65 119.3(3) . . ?
C69 C70 H70 120.4 . . ?
C65 C70 H70 120.4 . . ?
N7 C7 W1 176.4(3) . . ?
C87 C88 C83 119.4(4) . . ?
C87 C88 H88 120.3 . . ?
C83 C88 H88 120.3 . . ?
C1 N1 H1A 123(3) . . ?
C1 N1 H1B 122(3) . . ?
H1A N1 H1B 115(4) . . ?
N4 C4 W1 177.0(3) . . ?
C76 C71 C72 119.5(3) . . ?
C76 C71 P3 119.3(3) . . ?
C72 C71 P3 121.2(3) . . ?
C73 C72 C71 119.5(4) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
N8 C8 W1 177.3(3) . . ?
C82 C77 C78 120.2(3) . . ?
C82 C77 P3 121.6(3) . . ?
C78 C77 P3 118.2(3) . . ?
C17 C22 C21 119.6(3) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C22 C17 C18 120.1(3) . . ?
C22 C17 P1 121.0(3) . . ?
C18 C17 P1 118.9(3) . . ?
C68 C69 C70 120.5(3) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
N2 C2 C1 140.0(4) . . ?
N2 C2 W1 149.1(3) . . ?
C1 C2 W1 70.76(19) . . ?
C39 C40 C35 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C69 C68 C67 120.3(3) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
N12 C12 W2 179.4(4) . . ?
C60 C59 C64 120.1(4) . . ?
C60 C59 P2 120.9(3) . . ?
C64 C59 P2 118.9(3) . . ?
C73 C74 C75 120.7(4) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C66 C67 C68 120.0(3) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C42 C41 C46 118.7(4) . . ?
C42 C41 P2 120.2(3) . . ?
C46 C41 P2 121.1(3) . . ?
C96 C95 C100 118.8(3) . . ?
C96 C95 P4 120.8(3) . . ?
C100 C95 P4 120.4(3) . . ?
C48 C47 C52 119.1(4) . . ?
C48 C47 P2 120.6(3) . . ?
C52 C47 P2 120.2(3) . . ?
C78 C79 C80 119.4(4) . . ?
C78 C79 H79 120.3 . . ?
C80 C79 H79 120.3 . . ?
C90 C89 C94 119.5(4) . . ?
C90 C89 P4 121.0(3) . . ?
C94 C89 P4 119.0(3) . . ?
C27 C28 C23 119.2(4) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
C85 C84 C83 120.8(4) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C112 C107 C108 118.7(4) . . ?
C112 C107 P4 120.7(4) . . ?
C108 C107 P4 119.5(3) . . ?
N14 C14 W2 177.1(3) . . ?
C97 C96 C95 119.6(4) . . ?
C97 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
N11 C11 W2 175.5(5) . . ?
C84 C85 C86 119.8(4) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C99 C100 C95 120.2(4) . . ?
C99 C100 H100 119.9 . . ?
C95 C100 H100 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C77 C82 C81 119.2(4) . . ?
C77 C82 H82 120.4 . . ?
C81 C82 H82 120.4 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N15 C15 W2 176.8(3) . . ?
C74 C73 C72 120.7(4) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C63 C64 C59 119.6(5) . . ?
C63 C64 H64 120.2 . . ?
C59 C64 H64 120.2 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N3 C3 W1 171.7(3) . . ?
C97 C98 C99 120.1(4) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C33 C34 C29 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C71 C76 C75 120.2(4) . . ?
C71 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C101 C102 C103 120.9(4) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C81 C80 C79 120.8(4) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C85 C86 C87 119.8(4) . . ?
C85 C86 H86 120.1 . . ?
C87 C86 H86 120.1 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C98 C97 C96 121.0(4) . . ?
C98 C97 H97 119.5 . . ?
C96 C97 H97 119.5 . . ?
C88 C87 C86 120.7(4) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C100 C99 C98 120.2(4) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C74 C75 C76 119.5(4) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
C104 C103 C102 119.5(4) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C111 C112 C107 121.6(5) . . ?
C111 C112 H112 119.2 . . ?
C107 C112 H112 119.2 . . ?
C49 C48 C47 120.4(4) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C102 C101 C106 118.9(4) . . ?
C102 C101 P4 123.2(3) . . ?
C106 C101 P4 117.7(3) . . ?
C54 C53 C58 119.4(4) . . ?
C54 C53 P2 122.3(3) . . ?
C58 C53 P2 118.1(3) . . ?
C51 C52 C47 120.0(4) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C62 C63 C64 120.2(5) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C59 C60 C61 119.1(5) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C93 C94 C89 120.0(5) . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
C41 C42 C43 119.8(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C91 C92 C93 119.6(5) . . ?
C91 C92 H92 120.2 . . ?
C93 C92 H92 120.2 . . ?
C52 C51 C50 120.4(4) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C89 C90 C91 118.9(5) . . ?
C89 C90 H90 120.6 . . ?
C91 C90 H90 120.6 . . ?
C105 C106 C101 119.6(4) . . ?
C105 C106 H106 120.2 . . ?
C101 C106 H106 120.2 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C80 C81 C82 120.1(4) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C55 C56 C57 118.7(5) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 H56 120.7 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C92 C93 C94 120.4(5) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C109 C108 C107 118.6(5) . . ?
C109 C108 H108 120.7 . . ?
C107 C108 H108 120.7 . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C62 C61 C60 120.3(5) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C45 C46 C41 120.4(4) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C63 C62 C61 120.6(4) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C56 C55 C54 122.1(5) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C57 C58 C53 119.6(5) . . ?
C57 C58 H58 120.2 . . ?
C53 C58 H58 120.2 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C105 C104 C103 120.3(4) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C92 C91 C90 121.5(5) . . ?
C92 C91 H91 119.3 . . ?
C90 C91 H91 119.3 . . ?
C53 C54 C55 118.8(5) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C110 C111 C112 119.3(5) . . ?
C110 C111 H111 120.3 . . ?
C112 C111 H111 120.3 . . ?
C104 C105 C106 120.8(5) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C111 C110 C109 120.6(5) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C56 C57 C58 121.4(5) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C110 C109 C108 121.3(6) . . ?
C110 C109 H109 119.4 . . ?
C108 C109 H109 119.4 . . ?

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
C71 P3 C83 C84 -31.8(4) . . . . ?
C65 P3 C83 C84 88.4(3) . . . . ?
C77 P3 C83 C84 -153.3(3) . . . . ?
C71 P3 C83 C88 153.1(3) . . . . ?
C65 P3 C83 C88 -86.7(3) . . . . ?
C77 P3 C83 C88 31.6(4) . . . . ?
C17 P1 C29 C30 16.0(3) . . . . ?
C23 P1 C29 C30 135.9(3) . . . . ?
C35 P1 C29 C30 -103.4(3) . . . . ?
C17 P1 C29 C34 -165.6(3) . . . . ?
C23 P1 C29 C34 -45.7(3) . . . . ?
C35 P1 C29 C34 75.0(3) . . . . ?
C37 C36 C35 C40 0.2(5) . . . . ?
C37 C36 C35 P1 179.2(3) . . . . ?
C29 P1 C35 C36 -9.9(3) . . . . ?
C17 P1 C35 C36 -131.2(3) . . . . ?
C23 P1 C35 C36 109.2(3) . . . . ?
C29 P1 C35 C40 169.1(3) . . . . ?
C17 P1 C35 C40 47.8(3) . . . . ?
C23 P1 C35 C40 -71.8(3) . . . . ?
N10 C10 C9 N9 3.6(9) . . . . ?
W2 C10 C9 N9 -177.0(5) . . . . ?
N10 C10 C9 W2 -179.4(6) . . . . ?
C29 P1 C23 C28 137.7(3) . . . . ?
C17 P1 C23 C28 -101.2(3) . . . . ?
C35 P1 C23 C28 17.8(4) . . . . ?
C29 P1 C23 C24 -46.3(3) . . . . ?
C17 P1 C23 C24 74.9(3) . . . . ?
C35 P1 C23 C24 -166.1(3) . . . . ?
C71 P3 C65 C70 114.5(3) . . . . ?
C77 P3 C65 C70 -124.7(3) . . . . ?
C83 P3 C65 C70 -4.7(3) . . . . ?
C71 P3 C65 C66 -64.7(3) . . . . ?
C77 P3 C65 C66 56.1(3) . . . . ?
C83 P3 C65 C66 176.2(3) . . . . ?
C66 C65 C70 C69 0.9(5) . . . . ?
P3 C65 C70 C69 -178.3(3) . . . . ?
C84 C83 C88 C87 0.3(6) . . . . ?
P3 C83 C88 C87 175.5(4) . . . . ?
C65 P3 C71 C76 -171.6(3) . . . . ?
C77 P3 C71 C76 69.7(3) . . . . ?
C83 P3 C71 C76 -51.6(3) . . . . ?
C65 P3 C71 C72 6.9(3) . . . . ?
C77 P3 C71 C72 -111.8(3) . . . . ?
C83 P3 C71 C72 126.9(3) . . . . ?
C76 C71 C72 C73 -0.3(5) . . . . ?
P3 C71 C72 C73 -178.7(3) . . . . ?
C70 C65 C66 C67 -1.2(6) . . . . ?
P3 C65 C66 C67 178.0(3) . . . . ?
C79 C78 C77 C82 -1.9(6) . . . . ?
C79 C78 C77 P3 177.6(3) . . . . ?
C71 P3 C77 C82 -13.0(3) . . . . ?
C65 P3 C77 C82 -133.4(3) . . . . ?
C83 P3 C77 C82 107.0(3) . . . . ?
C71 P3 C77 C78 167.5(3) . . . . ?
C65 P3 C77 C78 47.2(3) . . . . ?
C83 P3 C77 C78 -72.5(3) . . . . ?
C35 C36 C37 C38 1.4(6) . . . . ?
C21 C22 C17 C18 0.3(6) . . . . ?
C21 C22 C17 P1 179.2(3) . . . . ?
C29 P1 C17 C22 120.3(3) . . . . ?
C23 P1 C17 C22 1.0(4) . . . . ?
C35 P1 C17 C22 -119.6(3) . . . . ?
C29 P1 C17 C18 -60.8(3) . . . . ?
C23 P1 C17 C18 180.0(3) . . . . ?
C35 P1 C17 C18 59.3(3) . . . . ?
C65 C70 C69 C68 0.3(6) . . . . ?
C34 C29 C30 C31 -1.6(5) . . . . ?
P1 C29 C30 C31 176.8(3) . . . . ?
N1 C1 C2 N2 5.0(9) . . . . ?
W1 C1 C2 N2 -176.4(6) . . . . ?
N1 C1 C2 W1 -178.6(5) . . . . ?
C36 C35 C40 C39 -1.1(5) . . . . ?
P1 C35 C40 C39 179.8(3) . . . . ?
C70 C69 C68 C67 -1.1(6) . . . . ?
C47 P2 C59 C60 -106.6(4) . . . . ?
C53 P2 C59 C60 129.5(4) . . . . ?
C41 P2 C59 C60 11.7(4) . . . . ?
C47 P2 C59 C64 69.4(4) . . . . ?
C53 P2 C59 C64 -54.5(4) . . . . ?
C41 P2 C59 C64 -172.2(3) . . . . ?
C65 C66 C67 C68 0.4(6) . . . . ?
C69 C68 C67 C66 0.8(7) . . . . ?
C22 C17 C18 C19 -1.3(6) . . . . ?
P1 C17 C18 C19 179.8(3) . . . . ?
C59 P2 C41 C42 83.7(4) . . . . ?
C47 P2 C41 C42 -157.0(3) . . . . ?
C53 P2 C41 C42 -34.2(4) . . . . ?
C59 P2 C41 C46 -96.8(4) . . . . ?
C47 P2 C41 C46 22.5(4) . . . . ?
C53 P2 C41 C46 145.4(4) . . . . ?
C89 P4 C95 C96 176.8(3) . . . . ?
C107 P4 C95 C96 -61.8(4) . . . . ?
C101 P4 C95 C96 55.8(4) . . . . ?
C89 P4 C95 C100 -1.2(4) . . . . ?
C107 P4 C95 C100 120.3(3) . . . . ?
C101 P4 C95 C100 -122.2(3) . . . . ?
C59 P2 C47 C48 -9.9(4) . . . . ?
C53 P2 C47 C48 111.1(3) . . . . ?
C41 P2 C47 C48 -129.2(3) . . . . ?
C59 P2 C47 C52 166.5(3) . . . . ?
C53 P2 C47 C52 -72.4(4) . . . . ?
C41 P2 C47 C52 47.3(4) . . . . ?
C77 C78 C79 C80 1.6(6) . . . . ?
C107 P4 C89 C90 131.2(3) . . . . ?
C95 P4 C89 C90 -104.8(4) . . . . ?
C101 P4 C89 C90 15.8(4) . . . . ?
C107 P4 C89 C94 -56.3(4) . . . . ?
C95 P4 C89 C94 67.7(4) . . . . ?
C101 P4 C89 C94 -171.7(3) . . . . ?
C24 C23 C28 C27 0.0(6) . . . . ?
P1 C23 C28 C27 176.0(3) . . . . ?
C88 C83 C84 C85 -0.3(6) . . . . ?
P3 C83 C84 C85 -175.5(3) . . . . ?
C89 P4 C107 C112 -22.9(4) . . . . ?
C95 P4 C107 C112 -142.9(4) . . . . ?
C101 P4 C107 C112 96.4(4) . . . . ?
C89 P4 C107 C108 169.7(4) . . . . ?
C95 P4 C107 C108 49.6(5) . . . . ?
C101 P4 C107 C108 -71.0(4) . . . . ?
C100 C95 C96 C97 -1.7(6) . . . . ?
P4 C95 C96 C97 -179.7(3) . . . . ?
C83 C84 C85 C86 1.0(7) . . . . ?
C96 C95 C100 C99 2.4(6) . . . . ?
P4 C95 C100 C99 -179.6(3) . . . . ?
C17 C22 C21 C20 1.4(6) . . . . ?
C22 C21 C20 C19 -2.0(7) . . . . ?
C23 C28 C27 C26 -0.7(6) . . . . ?
C78 C77 C82 C81 0.1(6) . . . . ?
P3 C77 C82 C81 -179.3(3) . . . . ?
C28 C23 C24 C25 0.4(6) . . . . ?
P1 C23 C24 C25 -175.7(3) . . . . ?
C75 C74 C73 C72 -0.2(6) . . . . ?
C71 C72 C73 C74 0.2(6) . . . . ?
C60 C59 C64 C63 0.9(7) . . . . ?
P2 C59 C64 C63 -175.2(4) . . . . ?
C28 C27 C26 C25 0.9(7) . . . . ?
C30 C29 C34 C33 1.4(6) . . . . ?
P1 C29 C34 C33 -177.1(3) . . . . ?
C72 C71 C76 C75 0.4(6) . . . . ?
P3 C71 C76 C75 178.8(3) . . . . ?
C78 C79 C80 C81 0.4(7) . . . . ?
C84 C85 C86 C87 -1.6(7) . . . . ?
C36 C37 C38 C39 -2.2(7) . . . . ?
C99 C98 C97 C96 1.8(7) . . . . ?
C95 C96 C97 C98 -0.4(6) . . . . ?
C83 C88 C87 C86 -0.9(7) . . . . ?
C85 C86 C87 C88 1.6(8) . . . . ?
C95 C100 C99 C98 -1.0(6) . . . . ?
C97 C98 C99 C100 -1.1(6) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C27 C26 C25 C24 -0.5(6) . . . . ?
C73 C74 C75 C76 0.2(7) . . . . ?
C71 C76 C75 C74 -0.3(6) . . . . ?
C101 C102 C103 C104 -0.8(7) . . . . ?
C108 C107 C112 C111 0.4(8) . . . . ?
P4 C107 C112 C111 -167.2(5) . . . . ?
C52 C47 C48 C49 -0.5(6) . . . . ?
P2 C47 C48 C49 176.0(3) . . . . ?
C103 C102 C101 C106 -0.2(7) . . . . ?
C103 C102 C101 P4 -174.6(4) . . . . ?
C89 P4 C101 C102 -117.9(4) . . . . ?
C107 P4 C101 C102 123.8(4) . . . . ?
C95 P4 C101 C102 0.8(4) . . . . ?
C89 P4 C101 C106 67.7(4) . . . . ?
C107 P4 C101 C106 -50.7(4) . . . . ?
C95 P4 C101 C106 -173.6(3) . . . . ?
C59 P2 C53 C54 149.7(4) . . . . ?
C47 P2 C53 C54 27.9(5) . . . . ?
C41 P2 C53 C54 -91.7(4) . . . . ?
C59 P2 C53 C58 -36.0(4) . . . . ?
C47 P2 C53 C58 -157.8(4) . . . . ?
C41 P2 C53 C58 82.6(4) . . . . ?
C48 C47 C52 C51 0.8(6) . . . . ?
P2 C47 C52 C51 -175.7(3) . . . . ?
C35 C40 C39 C38 0.4(6) . . . . ?
C37 C38 C39 C40 1.3(7) . . . . ?
C59 C64 C63 C62 0.1(7) . . . . ?
C21 C20 C19 C18 1.0(7) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C29 C30 C31 C32 0.9(6) . . . . ?
C64 C59 C60 C61 -0.7(7) . . . . ?
P2 C59 C60 C61 175.3(4) . . . . ?
C90 C89 C94 C93 1.0(6) . . . . ?
P4 C89 C94 C93 -171.7(4) . . . . ?
C46 C41 C42 C43 1.3(7) . . . . ?
P2 C41 C42 C43 -179.1(4) . . . . ?
C47 C52 C51 C50 -0.1(7) . . . . ?
C30 C31 C32 C33 0.1(7) . . . . ?
C29 C34 C33 C32 -0.5(7) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
C94 C89 C90 C91 -0.8(6) . . . . ?
P4 C89 C90 C91 171.7(3) . . . . ?
C102 C101 C106 C105 1.3(7) . . . . ?
P4 C101 C106 C105 176.0(4) . . . . ?
C47 C48 C49 C50 -0.5(7) . . . . ?
C79 C80 C81 C82 -2.1(7) . . . . ?
C77 C82 C81 C80 1.9(7) . . . . ?
C91 C92 C93 C94 -2.6(7) . . . . ?
C89 C94 C93 C92 0.8(7) . . . . ?
C112 C107 C108 C109 -0.8(9) . . . . ?
P4 C107 C108 C109 166.9(5) . . . . ?
C43 C44 C45 C46 1.9(8) . . . . ?
C52 C51 C50 C49 -1.0(7) . . . . ?
C48 C49 C50 C51 1.3(7) . . . . ?
C59 C60 C61 C62 -0.5(8) . . . . ?
C44 C45 C46 C41 -1.5(8) . . . . ?
C42 C41 C46 C45 -0.1(7) . . . . ?
P2 C41 C46 C45 -179.7(4) . . . . ?
C64 C63 C62 C61 -1.2(8) . . . . ?
C60 C61 C62 C63 1.4(8) . . . . ?
C57 C56 C55 C54 -0.5(10) . . . . ?
C54 C53 C58 C57 0.3(8) . . . . ?
P2 C53 C58 C57 -174.2(5) . . . . ?
C45 C44 C43 C42 -0.6(8) . . . . ?
C41 C42 C43 C44 -1.0(8) . . . . ?
C102 C103 C104 C105 0.7(8) . . . . ?
C93 C92 C91 C90 2.8(8) . . . . ?
C89 C90 C91 C92 -1.0(7) . . . . ?
C58 C53 C54 C55 -1.0(8) . . . . ?
P2 C53 C54 C55 173.2(4) . . . . ?
C56 C55 C54 C53 1.2(10) . . . . ?
C107 C112 C111 C110 0.4(10) . . . . ?
C103 C104 C105 C106 0.4(9) . . . . ?
C101 C106 C105 C104 -1.4(8) . . . . ?
C112 C111 C110 C109 -0.8(11) . . . . ?
C55 C56 C57 C58 -0.2(10) . . . . ?
C53 C58 C57 C56 0.3(10) . . . . ?
C111 C110 C109 C108 0.3(12) . . . . ?
C107 C108 C109 C110 0.5(11) . . . . ?

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
C96 H96 N4 0.93 2.55 3.419(5) 156.0 1_566 yes
C102 H102 N8 0.93 2.69 3.434(5) 137.8 1_566 yes
C48 H48 N16 0.93 2.69 3.396(5) 133.2 1_565 yes
N1 H1B O1 0.98(5) 2.13(5) 2.894(4) 134(4) . yes
N9 H9A O4 0.92(5) 2.23(5) 2.973(4) 137(4) 2_666 yes
N10 H10A N7 0.80(5) 2.35(5) 3.088(5) 154(4) 2_766 yes
N2 H2A N15 0.72(5) 2.38(5) 3.055(5) 157(5) 2_766 yes
O4 H40B N6 0.845(19) 2.07(2) 2.914(4) 174(5) 1_455 yes
O1 H11A N5 0.831(19) 2.12(2) 2.927(4) 164(5) 2_765 yes
O4 H40A N13 0.837(19) 2.11(2) 2.930(4) 166(5) 1_455 yes
O1 H11B N14 0.844(19) 2.19(3) 2.971(5) 154(5) 2_766 yes

_refine_diff_density_max         1.227
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.103



####################################################################### 
# 
# 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 2298703'
loop_
_audit_author_name
_audit_author_address
'Maciej Hodorowicz'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H6 N8 O2 Rb2 W'
_chemical_formula_weight         601.00

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                   8.5484(2)
_cell_length_b                   14.3462(3)
_cell_length_c                   12.8770(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.846(2)
_cell_angle_gamma                90
_cell_volume                     1579.03(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23695
_cell_measurement_theta_min      3.9230
_cell_measurement_theta_max      31.6700

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    13.456
_shelx_estimated_absorpt_T_min   0.174
_shelx_estimated_absorpt_T_max   0.346
_exptl_absorpt_correction_T_min  0.31464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_absorpt_special_details   ?
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      293.49(13)
_diffrn_ambient_environment      air
_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                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            43334
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.469
_diffrn_reflns_theta_max         31.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4682
_reflns_number_gt                4026
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0136P)²+3.7309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00340(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4682
_refine_ls_number_parameters     215
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
W1 W 0.76406(2) 0.39425(2) 0.32837(2) 0.01671(5) Uani 1 1 d . . . . .
Rb1 Rb 0.73260(6) 0.67687(3) 0.16394(3) 0.04776(11) Uani 1 1 d . . . . .
Rb2 Rb 0.28165(5) 0.47060(3) 0.13326(3) 0.04549(11) Uani 1 1 d . . . . .
N5 N 0.3766(3) 0.3820(2) 0.3546(3) 0.0335(7) Uani 1 1 d . . . . .
O1 O 0.6015(4) 0.7008(2) -0.0427(3) 0.0496(8) Uani 1 1 d D . . . .
C1 C 0.7731(4) 0.3753(2) 0.4860(3) 0.0225(6) Uani 1 1 d . . . . .
N7 N 0.6355(3) 0.6065(2) 0.3806(3) 0.0307(6) Uani 1 1 d . . . . .
N1 N 0.7100(4) 0.3692(3) 0.5771(3) 0.0360(8) Uani 1 1 d . . . . .
C4 C 0.6844(4) 0.4281(2) 0.1675(3) 0.0255(7) Uani 1 1 d . . . . .
N2 N 1.0662(4) 0.3689(3) 0.4796(3) 0.0351(7) Uani 1 1 d . . . . .
C8 C 0.6919(4) 0.2489(2) 0.3180(3) 0.0259(7) Uani 1 1 d . . . . .
C6 C 0.9406(4) 0.4956(2) 0.2880(3) 0.0238(6) Uani 1 1 d . . . . .
N8 N 0.6492(4) 0.1736(2) 0.3178(3) 0.0440(8) Uani 1 1 d . . . . .
C7 C 0.6783(3) 0.5326(2) 0.3646(3) 0.0224(6) Uani 1 1 d . . . . .
C3 C 0.9420(4) 0.3218(2) 0.2401(3) 0.0263(7) Uani 1 1 d . . . . .
N3 N 1.0372(4) 0.2855(3) 0.1924(3) 0.0434(8) Uani 1 1 d . . . . .
C2 C 0.9202(4) 0.3750(2) 0.4460(2) 0.0212(6) Uani 1 1 d . . . . .
N4 N 0.6511(4) 0.4531(3) 0.0867(3) 0.0444(8) Uani 1 1 d . . . . .
N6 N 1.0326(4) 0.5512(2) 0.2698(3) 0.0387(8) Uani 1 1 d . . . . .
C5 C 0.5104(4) 0.3863(2) 0.3490(3) 0.0223(6) Uani 1 1 d . . . . .
O2 O 0.9941(7) 0.6233(5) 0.0270(5) 0.121(2) Uani 1 1 d . . . . .
H2B H 1.142(6) 0.382(4) 0.441(4) 0.056(15) Uiso 1 1 d . . . . .
H2A H 1.086(6) 0.365(4) 0.543(4) 0.049(14) Uiso 1 1 d . . . . .
H1A H 0.765(6) 0.370(4) 0.635(4) 0.050(14) Uiso 1 1 d . . . . .
H1B H 0.619(7) 0.372(4) 0.586(4) 0.062(17) Uiso 1 1 d . . . . .
H1O1 H 0.618(8) 0.754(2) -0.067(5) 0.10(2) Uiso 1 1 d D . . . .
H2O1 H 0.516(6) 0.672(6) -0.049(8) 0.16(4) Uiso 1 1 d 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 C2 2.023(3) . ?
W1 C1 2.049(3) . ?
W1 C6 2.164(3) . ?
W1 C7 2.169(3) . ?
W1 C3 2.177(3) . ?
W1 C8 2.178(3) . ?
W1 C5 2.191(3) . ?
W1 C4 2.224(3) . ?
Rb1 O1 2.892(4) . ?
Rb1 O2 2.969(5) . ?
Rb1 N7 3.091(3) . ?
Rb1 N5 3.095(3) 2_655 ?
Rb1 N3 3.101(4) 2_755 ?
Rb1 N8 3.276(4) 2_655 ?
Rb1 C7 3.349(3) . ?
Rb1 N6 3.404(3) . ?
Rb1 N4 3.429(4) . ?
Rb1 C6 3.521(3) . ?
Rb1 C4 3.593(4) . ?
Rb1 C5 3.655(3) 2_655 ?
Rb1 H2O1 3.29(8) . ?
Rb2 O1 2.905(3) 3_665 ?
Rb2 N6 3.012(3) 1_455 ?
Rb2 N8 3.036(4) 2_655 ?
Rb2 N4 3.098(3) 3_665 ?
Rb2 N5 3.214(3) . ?
Rb2 N4 3.234(4) . ?
Rb2 O2 3.389(7) 3_665 ?
Rb2 N3 3.471(4) 1_455 ?
Rb2 C4 3.518(3) . ?
Rb2 O2 3.551(6) 1_455 ?
Rb2 C6 3.574(3) 1_455 ?
Rb2 C5 3.584(3) . ?
N5 C5 1.149(4) . ?
O1 H1O1 0.84(2) . ?
O1 H2O1 0.85(2) . ?
C1 N1 1.300(4) . ?
C1 C2 1.366(4) . ?
N7 C7 1.142(4) . ?
N1 H1A 0.88(5) . ?
N1 H1B 0.79(6) . ?
C4 N4 1.134(5) . ?
N2 C2 1.318(4) . ?
N2 H2B 0.84(6) . ?
N2 H2A 0.83(6) . ?
C8 N8 1.140(5) . ?
C6 N6 1.148(4) . ?
C3 N3 1.151(5) . ?

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
C2 W1 C1 39.18(12) . . ?
C2 W1 C6 79.44(13) . . ?
C1 W1 C6 108.10(13) . . ?
C2 W1 C7 100.65(12) . . ?
C1 W1 C7 85.19(12) . . ?
C6 W1 C7 71.11(11) . . ?
C2 W1 C3 82.40(13) . . ?
C1 W1 C3 115.95(13) . . ?
C6 W1 C3 72.56(12) . . ?
C7 W1 C3 142.23(12) . . ?
C2 W1 C8 95.66(13) . . ?
C1 W1 C8 86.58(13) . . ?
C6 W1 C8 145.70(12) . . ?
C7 W1 C8 142.46(12) . . ?
C3 W1 C8 73.15(12) . . ?
C2 W1 C5 123.01(12) . . ?
C1 W1 C5 84.02(12) . . ?
C6 W1 C5 139.38(12) . . ?
C7 W1 C5 71.56(11) . . ?
C3 W1 C5 137.62(12) . . ?
C8 W1 C5 71.18(12) . . ?
C2 W1 C4 156.44(12) . . ?
C1 W1 C4 163.39(12) . . ?
C6 W1 C4 80.50(12) . . ?
C7 W1 C4 84.31(12) . . ?
C3 W1 C4 79.91(13) . . ?
C8 W1 C4 93.96(13) . . ?
C5 W1 C4 80.47(12) . . ?
O1 Rb1 O2 76.66(14) . . ?
O1 Rb1 N7 139.76(9) . . ?
O2 Rb1 N7 131.76(12) . . ?
O1 Rb1 N5 72.79(9) . 2_655 ?
O2 Rb1 N5 115.43(14) . 2_655 ?
N7 Rb1 N5 107.16(8) . 2_655 ?
O1 Rb1 N3 136.30(10) . 2_755 ?
O2 Rb1 N3 90.44(16) . 2_755 ?
N7 Rb1 N3 78.60(9) . 2_755 ?
N5 Rb1 N3 75.88(9) 2_655 2_755 ?
O1 Rb1 N8 72.24(10) . 2_655 ?
O2 Rb1 N8 143.01(16) . 2_655 ?
N7 Rb1 N8 69.48(9) . 2_655 ?
N5 Rb1 N8 73.70(8) 2_655 2_655 ?
N3 Rb1 N8 126.04(9) 2_755 2_655 ?
O1 Rb1 C7 136.64(9) . . ?
O2 Rb1 C7 114.36(12) . . ?
N7 Rb1 C7 19.90(8) . . ?
N5 Rb1 C7 127.00(8) 2_655 . ?
N3 Rb1 C7 86.81(9) 2_755 . ?
N8 Rb1 C7 77.65(8) 2_655 . ?
O1 Rb1 N6 135.30(9) . . ?
O2 Rb1 N6 62.05(13) . . ?
N7 Rb1 N6 71.11(8) . . ?
N5 Rb1 N6 139.38(8) 2_655 . ?
N3 Rb1 N6 63.86(9) 2_755 . ?
N8 Rb1 N6 135.18(8) 2_655 . ?
C7 Rb1 N6 58.37(8) . . ?
O1 Rb1 N4 76.69(9) . . ?
O2 Rb1 N4 74.74(16) . . ?
N7 Rb1 N4 84.28(8) . . ?
N5 Rb1 N4 143.89(8) 2_655 . ?
N3 Rb1 N4 140.17(9) 2_755 . ?
N8 Rb1 N4 79.01(9) 2_655 . ?
C7 Rb1 N4 67.39(8) . . ?
N6 Rb1 N4 76.65(8) . . ?
O1 Rb1 C6 133.74(9) . . ?
O2 Rb1 C6 72.46(12) . . ?
N7 Rb1 C6 59.32(7) . . ?
N5 Rb1 C6 152.49(8) 2_655 . ?
N3 Rb1 C6 77.81(9) 2_755 . ?
N8 Rb1 C6 116.99(8) 2_655 . ?
C7 Rb1 C6 42.94(7) . . ?
N6 Rb1 C6 18.98(7) . . ?
N4 Rb1 C6 62.56(8) . . ?
O1 Rb1 C4 94.97(9) . . ?
O2 Rb1 C4 80.67(14) . . ?
N7 Rb1 C4 68.40(8) . . ?
N5 Rb1 C4 155.61(8) 2_655 . ?
N3 Rb1 C4 124.30(9) 2_755 . ?
N8 Rb1 C4 82.55(8) 2_655 . ?
C7 Rb1 C4 50.13(8) . . ?
N6 Rb1 C4 63.55(8) . . ?
N4 Rb1 C4 18.39(8) . . ?
C6 Rb1 C4 46.97(8) . . ?
O1 Rb1 C5 69.41(8) . 2_655 ?
O2 Rb1 C5 128.19(12) . 2_655 ?
N7 Rb1 C5 98.59(8) . 2_655 ?
N5 Rb1 C5 17.16(7) 2_655 2_655 ?
N3 Rb1 C5 88.24(9) 2_755 2_655 ?
N8 Rb1 C5 56.55(8) 2_655 2_655 ?
C7 Rb1 C5 117.26(8) . 2_655 ?
N6 Rb1 C5 151.41(8) . 2_655 ?
N4 Rb1 C5 130.04(8) . 2_655 ?
C6 Rb1 C5 155.62(8) . 2_655 ?
C4 Rb1 C5 138.74(7) . 2_655 ?
O1 Rb1 H2O1 13.9(11) . . ?
O2 Rb1 H2O1 85.3(15) . . ?
N7 Rb1 H2O1 126.2(11) . . ?
N5 Rb1 H2O1 78.0(16) 2_655 . ?
N3 Rb1 H2O1 148.6(13) 2_755 . ?
N8 Rb1 H2O1 60.7(13) 2_655 . ?
C7 Rb1 H2O1 123.2(11) . . ?
N6 Rb1 H2O1 137.2(17) . . ?
N4 Rb1 H2O1 68.1(15) . . ?
C6 Rb1 H2O1 129.5(16) . . ?
C4 Rb1 H2O1 85.7(15) . . ?
C5 Rb1 H2O1 70.6(17) 2_655 . ?
O1 Rb2 N6 144.05(10) 3_665 1_455 ?
O1 Rb2 N8 145.92(10) 3_665 2_655 ?
N6 Rb2 N8 69.37(9) 1_455 2_655 ?
O1 Rb2 N4 82.09(11) 3_665 3_665 ?
N6 Rb2 N4 122.72(10) 1_455 3_665 ?
N8 Rb2 N4 79.21(11) 2_655 3_665 ?
O1 Rb2 N5 86.41(9) 3_665 . ?
N6 Rb2 N5 78.78(9) 1_455 . ?
N8 Rb2 N5 98.60(10) 2_655 . ?
N4 Rb2 N5 154.50(9) 3_665 . ?
O1 Rb2 N4 61.14(10) 3_665 . ?
N6 Rb2 N4 147.01(10) 1_455 . ?
N8 Rb2 N4 85.71(10) 2_655 . ?
N4 Rb2 N4 70.30(10) 3_665 . ?
N5 Rb2 N4 84.21(8) . . ?
O1 Rb2 O2 70.08(12) 3_665 3_665 ?
N6 Rb2 O2 90.97(11) 1_455 3_665 ?
N8 Rb2 O2 129.73(13) 2_655 3_665 ?
N4 Rb2 O2 73.77(11) 3_665 3_665 ?
N5 Rb2 O2 123.17(11) . 3_665 ?
N4 Rb2 O2 121.92(11) . 3_665 ?
O1 Rb2 N3 69.65(9) 3_665 1_455 ?
N6 Rb2 N3 74.49(8) 1_455 1_455 ?
N8 Rb2 N3 143.55(9) 2_655 1_455 ?
N4 Rb2 N3 126.26(10) 3_665 1_455 ?
N5 Rb2 N3 69.37(9) . 1_455 ?
N4 Rb2 N3 125.05(9) . 1_455 ?
O2 Rb2 N3 54.13(12) 3_665 1_455 ?
O1 Rb2 C4 64.03(9) 3_665 . ?
N6 Rb2 C4 133.79(9) 1_455 . ?
N8 Rb2 C4 87.30(9) 2_655 . ?
N4 Rb2 C4 88.94(9) 3_665 . ?
N5 Rb2 C4 65.56(8) . . ?
N4 Rb2 C4 18.72(8) . . ?
O2 Rb2 C4 132.70(11) 3_665 . ?
N3 Rb2 C4 115.54(8) 1_455 . ?
O1 Rb2 O2 127.40(14) 3_665 1_455 ?
N6 Rb2 O2 59.81(11) 1_455 1_455 ?
N8 Rb2 O2 67.66(14) 2_655 1_455 ?
N4 Rb2 O2 64.31(11) 3_665 1_455 ?
N5 Rb2 O2 138.59(11) . 1_455 ?
N4 Rb2 O2 130.45(11) . 1_455 ?
O2 Rb2 O2 62.6(2) 3_665 1_455 ?
N3 Rb2 O2 98.10(12) 1_455 1_455 ?
C4 Rb2 O2 145.66(11) . 1_455 ?
O1 Rb2 C6 126.65(9) 3_665 1_455 ?
N6 Rb2 C6 17.54(8) 1_455 1_455 ?
N8 Rb2 C6 86.91(9) 2_655 1_455 ?
N4 Rb2 C6 129.67(9) 3_665 1_455 ?
N5 Rb2 C6 75.08(8) . 1_455 ?
N4 Rb2 C6 156.69(8) . 1_455 ?
O2 Rb2 C6 79.26(10) 3_665 1_455 ?
N3 Rb2 C6 57.00(8) 1_455 1_455 ?
C4 Rb2 C6 138.79(8) . 1_455 ?
O2 Rb2 C6 65.63(10) 1_455 1_455 ?
O1 Rb2 C5 80.72(9) 3_665 . ?
N6 Rb2 C5 93.39(9) 1_455 . ?
N8 Rb2 C5 93.47(9) 2_655 . ?
N4 Rb2 C5 136.17(8) 3_665 . ?
N5 Rb2 C5 18.44(7) . . ?
N4 Rb2 C5 66.07(8) . . ?
O2 Rb2 C5 134.79(11) 3_665 . ?
N3 Rb2 C5 83.97(8) 1_455 . ?
C4 Rb2 C5 47.35(7) . . ?
O2 Rb2 C5 150.86(12) 1_455 . ?
C6 Rb2 C5 92.39(7) 1_455 . ?
C5 N5 Rb1 110.2(2) . 2_645 ?
C5 N5 Rb2 99.4(2) . . ?
Rb1 N5 Rb2 103.65(10) 2_645 . ?
Rb1 O1 Rb2 97.95(10) . 3_665 ?
Rb1 O1 H1O1 113(5) . . ?
Rb2 O1 H1O1 124(5) 3_665 . ?
Rb1 O1 H2O1 111(7) . . ?
Rb2 O1 H2O1 81(7) 3_665 . ?
H1O1 O1 H2O1 124(8) . . ?
N1 C1 C2 137.4(3) . . ?
N1 C1 W1 153.1(3) . . ?
C2 C1 W1 69.39(19) . . ?
C7 N7 Rb1 92.9(2) . . ?
C1 N1 H1A 123(3) . . ?
C1 N1 H1B 123(4) . . ?
H1A N1 H1B 113(5) . . ?
N4 C4 W1 173.5(3) . . ?
N4 C4 Rb2 66.3(2) . . ?
W1 C4 Rb2 116.12(12) . . ?
N4 C4 Rb1 72.6(3) . . ?
W1 C4 Rb1 101.26(11) . . ?
Rb2 C4 Rb1 86.47(8) . . ?
C2 N2 H2B 122(4) . . ?
C2 N2 H2A 120(3) . . ?
H2B N2 H2A 117(5) . . ?
N8 C8 W1 175.9(3) . . ?
N6 C6 W1 177.4(3) . . ?
N6 C6 Rb1 74.7(2) . . ?
W1 C6 Rb1 104.82(11) . . ?
N6 C6 Rb2 52.3(2) . 1_655 ?
W1 C6 Rb2 130.10(13) . 1_655 ?
Rb1 C6 Rb2 103.38(8) . 1_655 ?
C8 N8 Rb2 147.9(3) . 2_645 ?
C8 N8 Rb1 107.8(3) . 2_645 ?
Rb2 N8 Rb1 100.95(10) 2_645 2_645 ?
N7 C7 W1 177.6(3) . . ?
N7 C7 Rb1 67.2(2) . . ?
W1 C7 Rb1 110.38(12) . . ?
N3 C3 W1 178.3(3) . . ?
N3 C3 Rb1 52.1(2) . 2_745 ?
W1 C3 Rb1 128.78(13) . 2_745 ?
C3 N3 Rb1 110.9(3) . 2_745 ?
C3 N3 Rb2 101.8(3) . 1_655 ?
Rb1 N3 Rb2 97.86(10) 2_745 1_655 ?
N2 C2 C1 138.5(3) . . ?
N2 C2 W1 150.0(3) . . ?
C1 C2 W1 71.42(19) . . ?
C4 N4 Rb2 154.7(3) . 3_665 ?
C4 N4 Rb2 95.0(3) . . ?
Rb2 N4 Rb2 109.70(10) 3_665 . ?
C4 N4 Rb1 89.0(3) . . ?
Rb2 N4 Rb1 83.97(9) 3_665 . ?
Rb2 N4 Rb1 93.91(10) . . ?
C6 N6 Rb2 110.2(3) . 1_655 ?
C6 N6 Rb1 86.3(2) . . ?
Rb2 N6 Rb1 120.28(12) 1_655 . ?
N5 C5 W1 176.6(3) . . ?
N5 C5 Rb2 62.2(2) . . ?
W1 C5 Rb2 114.70(12) . . ?
N5 C5 Rb1 52.6(2) . 2_645 ?
W1 C5 Rb1 126.89(12) . 2_645 ?
Rb2 C5 Rb1 86.49(7) . 2_645 ?
Rb1 O2 Rb2 86.64(15) . 3_665 ?
Rb1 O2 Rb2 116.99(17) . 1_655 ?
Rb2 O2 Rb2 117.4(2) 3_665 1_655 ?

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
Rb1 C3 N3 Rb2 -103.2(2) 2_745 . . 1_655 ?
N1 C1 C2 N2 -0.2(8) . . . . ?
W1 C1 C2 N2 177.4(5) . . . . ?
N1 C1 C2 W1 -177.6(5) . . . . ?
Rb2 C4 N4 Rb2 167.4(8) . . . 3_665 ?
Rb1 C4 N4 Rb2 73.6(7) . . . 3_665 ?
Rb1 C4 N4 Rb2 -93.84(12) . . . . ?
Rb2 C4 N4 Rb1 93.84(12) . . . . ?
Rb1 C6 N6 Rb2 -120.96(19) . . . 1_655 ?
Rb2 C6 N6 Rb1 120.96(19) 1_655 . . . ?
Rb1 N5 C5 Rb2 108.39(19) 2_645 . . . ?
Rb2 N5 C5 Rb1 -108.39(19) . . . 2_645 ?

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
N2 H2B N5 0.84(6) 2.31(6) 3.129(5) 165(5) 1_655 yes
N2 H2A N7 0.83(6) 2.60(5) 3.120(4) 122(4) 3_766 yes
N1 H1A N8 0.88(5) 2.64(5) 3.210(5) 124(4) 4_566 yes
N1 H1A N6 0.88(5) 2.39(5) 3.146(5) 145(4) 3_766 yes
N1 H1B N7 0.79(6) 2.25(6) 3.032(5) 174(6) 3_666 yes
O1 H1O1 N7 0.84(2) 2.11(2) 2.952(5) 173(7) 4_575 yes

_refine_diff_density_max         2.223
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.133



####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2298682'
loop_
_audit_author_name
_audit_author_address
'Maciej Hodorowicz'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 Cs4 N16 O W2'
_chemical_formula_weight         1331.66

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'
Cs Cs -0.3680 2.1192 '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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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+1/2'

_cell_length_a                   11.8245(3)
_cell_length_b                   8.6678(2)
_cell_length_c                   14.9294(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.581(2)
_cell_angle_gamma                90
_cell_volume                     1513.02(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22240
_cell_measurement_theta_min      3.6070
_cell_measurement_theta_max      31.1730

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.923
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    12.379
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_T_min  0.37664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(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                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            27955
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.344
_diffrn_reflns_theta_max         30.856
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7379
_reflns_number_gt                7124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.687
_reflns_Friedel_fraction_full    0.958

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.299(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7379
_refine_ls_number_parameters     347
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.010
_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
W2 W 0.67276(4) 0.24872(5) 0.02726(3) 0.00831(10) Uani 1 1 d . . . . .
W1 W 1.25641(3) 0.27402(5) 0.59607(3) 0.00823(10) Uani 1 1 d . . . . .
N6 N 0.5545(8) 0.1141(12) 0.1978(7) 0.016(2) Uani 1 1 d . . . . .
N8 N 0.7834(10) 0.1532(11) -0.1572(8) 0.019(2) Uani 1 1 d . . . . .
N4 N 0.9100(8) 0.1089(12) 0.1547(7) 0.0140(19) Uani 1 1 d . . . . .
N5 N 0.8537(9) 0.5197(11) -0.0205(7) 0.017(2) Uani 1 1 d . . . . .
N1 N 0.5262(7) 0.5518(11) -0.0452(7) 0.0153(18) Uani 1 1 d . . . . .
N2 N 0.4167(9) 0.1972(12) -0.0855(8) 0.015(2) Uani 1 1 d . . . . .
N9 N 1.5136(10) 0.2211(13) 0.7058(8) 0.017(2) Uani 1 1 d . . . . .
N10 N 1.4037(8) 0.5766(12) 0.6660(7) 0.017(2) Uani 1 1 d . . . . .
N3 N 0.6529(8) -0.1338(12) 0.0044(7) 0.017(2) Uani 1 1 d . . . . .
N7 N 0.6806(8) 0.5069(11) 0.1929(7) 0.0146(19) Uani 1 1 d . . . . .
N12 N 1.0138(7) 0.1486(13) 0.4696(7) 0.015(2) Uani 1 1 d . . . . .
N14 N 1.0826(8) 0.5533(12) 0.6403(7) 0.018(2) Uani 1 1 d . . . . .
N11 N 1.2351(9) 0.5241(12) 0.4256(7) 0.018(2) Uani 1 1 d . . . . .
C8 C 0.7423(9) 0.1877(11) -0.0942(7) 0.0106(19) Uani 1 1 d . . . . .
C4 C 0.8311(9) 0.1599(12) 0.1098(7) 0.0118(19) Uani 1 1 d . . . . .
C5 C 0.7904(9) 0.4276(14) -0.0023(8) 0.015(2) Uani 1 1 d . . . . .
C6 C 0.5902(8) 0.1584(11) 0.1364(8) 0.0107(19) Uani 1 1 d . . . . .
C2 C 0.5119(10) 0.2618(12) -0.0476(8) 0.012(2) Uani 1 1 d . . . . .
C1 C 0.5569(8) 0.4074(12) -0.0295(7) 0.0114(19) Uani 1 1 d . . . . .
C9 C 1.4194(9) 0.2870(12) 0.6683(7) 0.0085(19) Uani 1 1 d . . . . .
C10 C 1.3738(8) 0.4314(13) 0.6517(7) 0.0103(19) Uani 1 1 d . . . . .
C3 C 0.6526(9) -0.0010(13) 0.0094(7) 0.014(2) Uani 1 1 d . . . . .
C7 C 0.6811(8) 0.4182(11) 0.1344(7) 0.0101(19) Uani 1 1 d . . . . .
C12 C 1.0941(9) 0.1904(12) 0.5146(8) 0.012 Uani 1 1 d . . . . .
C14 C 1.1432(8) 0.4567(13) 0.6250(8) 0.013(2) Uani 1 1 d . . . . .
C11 C 1.2404(8) 0.4404(12) 0.4859(7) 0.0115(19) Uani 1 1 d . . . . .
C15 C 1.1898(9) 0.2117(12) 0.7198(8) 0.012(2) Uani 1 1 d . . . . .
N15 N 1.1503(9) 0.1754(14) 0.7826(8) 0.017(2) Uani 1 1 d . . . . .
C16 C 1.3372(9) 0.1824(11) 0.4867(7) 0.0105(19) Uani 1 1 d . . . . .
N16 N 1.3728(9) 0.1351(13) 0.4242(8) 0.018(2) Uani 1 1 d . . . . .
C13 C 1.2751(8) 0.0238(13) 0.6143(7) 0.013(2) Uani 1 1 d . . . . .
N13 N 1.2762(8) -0.1085(11) 0.6195(7) 0.0136(19) Uani 1 1 d . . . . .
O1 O 0.9851(8) 0.5058(12) -0.1704(7) 0.035(2) Uani 1 1 d . . . . .
Cs3 Cs 0.77713(6) 0.21619(8) 0.33694(5) 0.01313(15) Uani 1 1 d . . . . .
Cs1 Cs 1.05132(7) -0.21365(9) 0.47491(5) 0.01415(15) Uani 1 1 d . . . . .
Cs4 Cs 0.88395(6) 0.26465(9) -0.33672(5) 0.01462(17) Uani 1 1 d . . . . .
Cs2 Cs 1.14574(6) 0.19323(9) 0.28349(5) 0.01430(16) 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
W2 C1 2.034(10) . ?
W2 C2 2.060(11) . ?
W2 C7 2.164(10) . ?
W2 C8 2.166(11) . ?
W2 C6 2.167(11) . ?
W2 C5 2.171(11) . ?
W2 C3 2.190(12) . ?
W2 C4 2.220(10) . ?
W1 C10 2.033(10) . ?
W1 C9 2.066(11) . ?
W1 C14 2.158(10) . ?
W1 C16 2.162(11) . ?
W1 C11 2.174(11) . ?
W1 C15 2.182(12) . ?
W1 C13 2.193(12) . ?
W1 C12 2.234(11) . ?
N6 C6 1.132(15) . ?
N6 Cs3 3.224(9) . ?
N8 C8 1.160(16) . ?
N8 Cs3 3.203(10) 2_554 ?
N8 Cs4 3.237(12) . ?
N8 Cs1 3.512(12) 2_554 ?
N4 C4 1.153(15) . ?
N4 Cs2 3.225(10) . ?
N4 Cs4 3.257(10) 2 ?
N4 Cs3 3.466(10) . ?
N4 Cs1 3.486(10) 2_554 ?
N5 C5 1.155(15) . ?
N5 Cs3 3.165(10) 2_564 ?
N5 Cs4 3.295(10) 2_565 ?
N5 Cs1 3.543(10) 2_554 ?
N1 C1 1.315(14) . ?
N2 C2 1.308(16) . ?
N9 C9 1.302(15) . ?
N10 C10 1.316(14) . ?
N3 C3 1.154(16) . ?
N3 Cs3 3.165(10) 2_554 ?
N3 Cs4 3.527(10) 2 ?
N7 C7 1.163(14) . ?
N7 Cs4 3.196(10) 2_565 ?
N7 Cs3 3.398(10) . ?
N12 C12 1.137(14) . ?
N12 Cs1 3.170(12) . ?
N12 Cs3 3.232(9) . ?
N12 Cs2 3.406(9) . ?
N12 Cs4 3.613(10) 1_556 ?
N14 C14 1.147(14) . ?
N14 Cs2 3.079(10) 2_565 ?
N14 Cs1 3.168(10) 1_565 ?
N14 Cs4 3.484(10) 1_556 ?
N11 C11 1.151(15) . ?
N11 Cs1 3.302(10) 1_565 ?
N11 Cs2 3.630(11) . ?
C8 Cs1 3.653(10) 2_554 ?
C8 Cs3 3.689(10) 2_554 ?
C4 Cs1 3.552(10) 2_554 ?
C4 Cs3 3.576(10) . ?
C4 Cs4 3.798(10) 2 ?
C5 Cs1 3.659(10) 2_554 ?
C5 Cs4 3.693(11) 2_565 ?
C5 Cs3 3.900(12) 2_564 ?
C6 Cs3 3.483(11) . ?
C2 C1 1.381(15) . ?
C9 C10 1.371(15) . ?
C3 Cs3 3.662(11) 2_554 ?
C7 Cs3 3.532(10) . ?
C7 Cs4 3.631(10) 2_565 ?
C12 Cs1 3.575(10) . ?
C12 Cs2 3.593(11) . ?
C12 Cs4 3.628(11) 1_556 ?
C14 Cs4 3.608(10) 1_556 ?
C14 Cs1 3.693(11) 1_565 ?
C14 Cs2 3.845(11) 2_565 ?
C11 Cs1 3.729(10) 1_565 ?
C11 Cs2 3.738(10) . ?
C15 N15 1.152(17) . ?
C15 Cs4 3.618(10) 1_556 ?
C15 Cs2 3.693(10) 2 ?
N15 Cs2 3.196(12) 2 ?
N15 Cs1 3.275(11) 2 ?
N15 Cs4 3.467(11) 1_556 ?
C16 N16 1.154(16) . ?
C16 Cs2 3.505(10) . ?
N16 Cs2 3.192(10) . ?
C13 N13 1.149(16) . ?
C13 Cs2 3.662(11) 2 ?
C13 Cs1 3.731(10) . ?
N13 Cs2 3.169(9) 2 ?
N13 Cs1 3.293(9) . ?
O1 Cs4 3.329(11) . ?
O1 Cs1 3.350(10) 2_554 ?
O1 Cs2 3.358(10) 2_564 ?
O1 Cs3 3.457(10) 2_564 ?

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
C1 W2 C2 39.4(4) . . ?
C1 W2 C7 78.6(4) . . ?
C2 W2 C7 107.5(4) . . ?
C1 W2 C8 97.6(4) . . ?
C2 W2 C8 89.7(5) . . ?
C7 W2 C8 143.5(4) . . ?
C1 W2 C6 101.9(4) . . ?
C2 W2 C6 86.8(4) . . ?
C7 W2 C6 70.5(4) . . ?
C8 W2 C6 144.2(4) . . ?
C1 W2 C5 81.1(4) . . ?
C2 W2 C5 114.7(4) . . ?
C7 W2 C5 72.9(4) . . ?
C8 W2 C5 70.7(4) . . ?
C6 W2 C5 141.7(4) . . ?
C1 W2 C3 124.3(4) . . ?
C2 W2 C3 85.0(4) . . ?
C7 W2 C3 138.9(4) . . ?
C8 W2 C3 72.8(4) . . ?
C6 W2 C3 71.4(4) . . ?
C5 W2 C3 137.9(4) . . ?
C1 W2 C4 157.7(4) . . ?
C2 W2 C4 162.5(4) . . ?
C7 W2 C4 83.3(4) . . ?
C8 W2 C4 89.2(4) . . ?
C6 W2 C4 83.9(4) . . ?
C5 W2 C4 81.2(4) . . ?
C3 W2 C4 78.0(4) . . ?
C10 W1 C9 39.1(4) . . ?
C10 W1 C14 80.3(4) . . ?
C9 W1 C14 114.4(4) . . ?
C10 W1 C16 101.7(4) . . ?
C9 W1 C16 86.1(4) . . ?
C14 W1 C16 141.0(4) . . ?
C10 W1 C11 80.8(4) . . ?
C9 W1 C11 109.1(4) . . ?
C14 W1 C11 71.2(4) . . ?
C16 W1 C11 70.8(4) . . ?
C10 W1 C15 97.5(4) . . ?
C9 W1 C15 89.9(4) . . ?
C14 W1 C15 72.5(4) . . ?
C16 W1 C15 143.6(4) . . ?
C11 W1 C15 143.4(4) . . ?
C10 W1 C13 124.3(4) . . ?
C9 W1 C13 85.4(4) . . ?
C14 W1 C13 139.0(4) . . ?
C16 W1 C13 71.5(4) . . ?
C11 W1 C13 138.2(4) . . ?
C15 W1 C13 72.1(4) . . ?
C10 W1 C12 156.7(4) . . ?
C9 W1 C12 163.8(4) . . ?
C14 W1 C12 80.7(4) . . ?
C16 W1 C12 84.8(4) . . ?
C11 W1 C12 80.4(4) . . ?
C15 W1 C12 89.5(4) . . ?
C13 W1 C12 79.0(4) . . ?
C6 N6 Cs3 93.6(7) . . ?
C8 N8 Cs3 105.6(8) . 2_554 ?
C8 N8 Cs4 147.5(8) . . ?
Cs3 N8 Cs4 106.6(3) 2_554 . ?
C8 N8 Cs1 87.6(8) . 2_554 ?
Cs3 N8 Cs1 100.4(3) 2_554 2_554 ?
Cs4 N8 Cs1 90.5(3) . 2_554 ?
C4 N4 Cs2 144.3(8) . . ?
C4 N4 Cs4 109.3(8) . 2 ?
Cs2 N4 Cs4 106.3(3) . 2 ?
C4 N4 Cs3 86.0(7) . . ?
Cs2 N4 Cs3 85.6(2) . . ?
Cs4 N4 Cs3 100.3(3) 2 . ?
C4 N4 Cs1 83.8(7) . 2_554 ?
Cs2 N4 Cs1 85.9(2) . 2_554 ?
Cs4 N4 Cs1 110.4(3) 2 2_554 ?
Cs3 N4 Cs1 149.3(3) . 2_554 ?
C5 N5 Cs3 121.9(9) . 2_564 ?
C5 N5 Cs4 100.9(8) . 2_565 ?
Cs3 N5 Cs4 97.7(3) 2_564 2_565 ?
C5 N5 Cs1 86.5(7) . 2_554 ?
Cs3 N5 Cs1 130.7(3) 2_564 2_554 ?
Cs4 N5 Cs1 116.8(3) 2_565 2_554 ?
C3 N3 Cs3 106.4(8) . 2_554 ?
C3 N3 Cs4 106.7(8) . 2 ?
Cs3 N3 Cs4 93.1(2) 2_554 2 ?
C7 N7 Cs4 102.6(7) . 2_565 ?
C7 N7 Cs3 86.9(7) . . ?
Cs4 N7 Cs3 111.0(3) 2_565 . ?
C12 N12 Cs1 101.5(8) . . ?
C12 N12 Cs3 151.0(9) . . ?
Cs1 N12 Cs3 107.5(3) . . ?
C12 N12 Cs2 90.1(7) . . ?
Cs1 N12 Cs2 93.1(3) . . ?
Cs3 N12 Cs2 86.5(2) . . ?
C12 N12 Cs4 81.7(8) . 1_556 ?
Cs1 N12 Cs4 109.3(3) . 1_556 ?
Cs3 N12 Cs4 90.4(2) . 1_556 ?
Cs2 N12 Cs4 157.3(4) . 1_556 ?
C14 N14 Cs2 124.4(9) . 2_565 ?
C14 N14 Cs1 108.4(8) . 1_565 ?
Cs2 N14 Cs1 94.3(3) 2_565 1_565 ?
C14 N14 Cs4 86.9(7) . 1_556 ?
Cs2 N14 Cs4 122.8(3) 2_565 1_556 ?
Cs1 N14 Cs4 122.2(3) 1_565 1_556 ?
C11 N11 Cs1 102.7(8) . 1_565 ?
C11 N11 Cs2 86.4(7) . . ?
Cs1 N11 Cs2 122.0(3) 1_565 . ?
N8 C8 W2 177.3(10) . . ?
N8 C8 Cs1 73.9(7) . 2_554 ?
W2 C8 Cs1 103.7(4) . 2_554 ?
N8 C8 Cs3 56.8(7) . 2_554 ?
W2 C8 Cs3 122.5(4) . 2_554 ?
Cs1 C8 Cs3 89.3(2) 2_554 2_554 ?
N4 C4 W2 176.7(9) . . ?
N4 C4 Cs1 77.4(7) . 2_554 ?
W2 C4 Cs1 105.6(4) . 2_554 ?
N4 C4 Cs3 75.2(7) . . ?
W2 C4 Cs3 102.9(3) . . ?
Cs1 C4 Cs3 140.3(3) 2_554 . ?
N4 C4 Cs4 54.0(7) . 2 ?
W2 C4 Cs4 123.5(4) . 2 ?
Cs1 C4 Cs4 97.7(2) 2_554 2 ?
Cs3 C4 Cs4 88.8(2) . 2 ?
N5 C5 W2 177.6(10) . . ?
N5 C5 Cs1 75.1(7) . 2_554 ?
W2 C5 Cs1 103.4(4) . 2_554 ?
N5 C5 Cs4 61.2(7) . 2_565 ?
W2 C5 Cs4 121.1(4) . 2_565 ?
Cs1 C5 Cs4 104.8(3) 2_554 2_565 ?
N5 C5 Cs3 43.6(7) . 2_564 ?
W2 C5 Cs3 136.2(4) . 2_564 ?
Cs1 C5 Cs3 107.5(3) 2_554 2_564 ?
Cs4 C5 Cs3 79.7(2) 2_565 2_564 ?
N6 C6 W2 174.7(9) . . ?
N6 C6 Cs3 67.5(7) . . ?
W2 C6 Cs3 107.2(3) . . ?
N2 C2 C1 139.2(11) . . ?
N2 C2 W2 151.2(9) . . ?
C1 C2 W2 69.3(6) . . ?
N1 C1 C2 138.4(10) . . ?
N1 C1 W2 150.3(8) . . ?
C2 C1 W2 71.3(6) . . ?
N9 C9 C10 140.1(11) . . ?
N9 C9 W1 150.7(9) . . ?
C10 C9 W1 69.2(6) . . ?
N10 C10 C9 139.0(10) . . ?
N10 C10 W1 149.2(8) . . ?
C9 C10 W1 71.8(6) . . ?
N3 C3 W2 173.2(10) . . ?
N3 C3 Cs3 56.0(7) . 2_554 ?
W2 C3 Cs3 122.8(4) . 2_554 ?
N7 C7 W2 176.8(9) . . ?
N7 C7 Cs3 73.9(7) . . ?
W2 C7 Cs3 105.6(3) . . ?
N7 C7 Cs4 59.2(6) . 2_565 ?
W2 C7 Cs4 123.9(4) . 2_565 ?
Cs3 C7 Cs4 98.7(2) . 2_565 ?
N12 C12 W1 176.8(10) . . ?
N12 C12 Cs1 60.3(7) . . ?
W1 C12 Cs1 119.8(4) . . ?
N12 C12 Cs2 71.4(7) . . ?
W1 C12 Cs2 105.4(4) . . ?
Cs1 C12 Cs2 83.5(2) . . ?
N12 C12 Cs4 80.2(7) . 1_556 ?
W1 C12 Cs4 102.7(4) . 1_556 ?
Cs1 C12 Cs4 100.5(3) . 1_556 ?
Cs2 C12 Cs4 144.7(3) . 1_556 ?
N14 C14 W1 179.7(11) . . ?
N14 C14 Cs4 74.6(7) . 1_556 ?
W1 C14 Cs4 105.1(4) . 1_556 ?
N14 C14 Cs1 54.5(7) . 1_565 ?
W1 C14 Cs1 125.5(4) . 1_565 ?
Cs4 C14 Cs1 105.8(2) 1_556 1_565 ?
N14 C14 Cs2 41.4(7) . 2_565 ?
W1 C14 Cs2 138.9(4) . 2_565 ?
Cs4 C14 Cs2 101.3(2) 1_556 2_565 ?
Cs1 C14 Cs2 74.8(2) 1_565 2_565 ?
N11 C11 W1 176.8(10) . . ?
N11 C11 Cs1 59.7(7) . 1_565 ?
W1 C11 Cs1 123.4(4) . 1_565 ?
N11 C11 Cs2 75.7(7) . . ?
W1 C11 Cs2 102.3(3) . . ?
Cs1 C11 Cs2 108.7(3) 1_565 . ?
N15 C15 W1 176.8(10) . . ?
N15 C15 Cs4 73.3(7) . 1_556 ?
W1 C15 Cs4 104.2(4) . 1_556 ?
N15 C15 Cs2 56.0(8) . 2 ?
W1 C15 Cs2 122.4(4) . 2 ?
Cs4 C15 Cs2 90.4(2) 1_556 2 ?
C15 N15 Cs2 106.6(9) . 2 ?
C15 N15 Cs1 158.0(10) . 2 ?
Cs2 N15 Cs1 95.1(3) 2 2 ?
C15 N15 Cs4 88.1(8) . 1_556 ?
Cs2 N15 Cs4 102.2(3) 2 1_556 ?
Cs1 N15 Cs4 90.7(3) 2 1_556 ?
N16 C16 W1 175.0(9) . . ?
N16 C16 Cs2 65.0(7) . . ?
W1 C16 Cs2 110.1(4) . . ?
C16 N16 Cs2 95.9(8) . . ?
N13 C13 W1 174.3(9) . . ?
N13 C13 Cs2 56.1(7) . 2 ?
W1 C13 Cs2 123.3(4) . 2 ?
N13 C13 Cs1 59.2(7) . . ?
W1 C13 Cs1 115.2(3) . . ?
Cs2 C13 Cs1 76.5(2) 2 . ?
C13 N13 Cs2 106.3(8) . 2 ?
C13 N13 Cs1 103.4(7) . . ?
Cs2 N13 Cs1 90.2(2) 2 . ?
Cs4 O1 Cs1 91.8(3) . 2_554 ?
Cs4 O1 Cs2 119.1(3) . 2_564 ?
Cs1 O1 Cs2 129.5(3) 2_554 2_564 ?
Cs4 O1 Cs3 106.4(3) . 2_564 ?
Cs1 O1 Cs3 127.2(3) 2_554 2_564 ?
Cs2 O1 Cs3 83.8(2) 2_564 2_564 ?
N5 Cs3 N3 75.6(2) 2_565 2 ?
N5 Cs3 N8 134.5(3) 2_565 2 ?
N3 Cs3 N8 76.4(3) 2 2 ?
N5 Cs3 N6 139.1(3) 2_565 . ?
N3 Cs3 N6 91.0(2) 2 . ?
N8 Cs3 N6 75.9(3) 2 . ?
N5 Cs3 N12 65.4(3) 2_565 . ?
N3 Cs3 N12 86.4(2) 2 . ?
N8 Cs3 N12 77.7(3) 2 . ?
N6 Cs3 N12 153.4(3) . . ?
N5 Cs3 N7 85.7(2) 2_565 . ?
N3 Cs3 N7 121.0(2) 2 . ?
N8 Cs3 N7 139.7(3) 2 . ?
N6 Cs3 N7 68.3(2) . . ?
N12 Cs3 N7 134.5(3) . . ?
N5 Cs3 O1 51.9(2) 2_565 2_565 ?
N3 Cs3 O1 126.8(3) 2 2_565 ?
N8 Cs3 O1 133.1(3) 2 2_565 ?
N6 Cs3 O1 133.4(3) . 2_565 ?
N12 Cs3 O1 65.8(3) . 2_565 ?
N7 Cs3 O1 68.7(2) . 2_565 ?
N5 Cs3 N4 127.2(2) 2_565 . ?
N3 Cs3 N4 151.4(2) 2 . ?
N8 Cs3 N4 75.0(3) 2 . ?
N6 Cs3 N4 80.9(3) . . ?
N12 Cs3 N4 88.9(2) . . ?
N7 Cs3 N4 81.4(2) . . ?
O1 Cs3 N4 75.8(2) 2_565 . ?
N5 Cs3 C6 139.8(2) 2_565 . ?
N3 Cs3 C6 109.7(2) 2 . ?
N8 Cs3 C6 83.6(3) 2 . ?
N6 Cs3 C6 18.9(3) . . ?
N12 Cs3 C6 151.8(2) . . ?
N7 Cs3 C6 56.8(2) . . ?
O1 Cs3 C6 115.9(2) 2_565 . ?
N4 Cs3 C6 65.8(2) . . ?
N5 Cs3 C7 103.9(2) 2_565 . ?
N3 Cs3 C7 131.3(2) 2 . ?
N8 Cs3 C7 121.5(3) 2 . ?
N6 Cs3 C7 57.1(2) . . ?
N12 Cs3 C7 138.9(2) . . ?
N7 Cs3 C7 19.2(2) . . ?
O1 Cs3 C7 76.5(2) 2_565 . ?
N4 Cs3 C7 65.6(2) . . ?
C6 Cs3 C7 41.7(2) . . ?
N5 Cs3 C4 131.5(2) 2_565 . ?
N3 Cs3 C4 152.6(2) 2 . ?
N8 Cs3 C4 83.3(3) 2 . ?
N6 Cs3 C4 66.1(2) . . ?
N12 Cs3 C4 107.2(2) . . ?
N7 Cs3 C4 65.9(2) . . ?
O1 Cs3 C4 80.6(2) 2_565 . ?
N4 Cs3 C4 18.8(2) . . ?
C6 Cs3 C4 49.1(2) . . ?
C7 Cs3 C4 48.4(2) . . ?
N5 Cs3 C3 90.0(3) 2_565 2 ?
N3 Cs3 C3 17.6(3) 2 2 ?
N8 Cs3 C3 58.8(3) 2 2 ?
N6 Cs3 C3 86.4(2) . 2 ?
N12 Cs3 C3 83.1(2) . 2 ?
N7 Cs3 C3 133.7(2) . 2 ?
O1 Cs3 C3 137.7(2) 2_565 2 ?
N4 Cs3 C3 133.8(3) . 2 ?
C6 Cs3 C3 105.1(2) . 2 ?
C7 Cs3 C3 138.0(2) . 2 ?
C4 Cs3 C3 138.1(2) . 2 ?
N14 Cs1 N12 130.6(3) 1_545 . ?
N14 Cs1 N15 137.1(3) 1_545 2_554 ?
N12 Cs1 N15 86.8(3) . 2_554 ?
N14 Cs1 N13 71.1(2) 1_545 . ?
N12 Cs1 N13 80.7(2) . . ?
N15 Cs1 N13 100.8(3) 2_554 . ?
N14 Cs1 N11 74.4(3) 1_545 1_545 ?
N12 Cs1 N11 140.4(2) . 1_545 ?
N15 Cs1 N11 62.7(3) 2_554 1_545 ?
N13 Cs1 N11 81.0(3) . 1_545 ?
N14 Cs1 O1 90.6(3) 1_545 2 ?
N12 Cs1 O1 135.6(2) . 2 ?
N15 Cs1 O1 65.7(3) 2_554 2 ?
N13 Cs1 O1 136.2(2) . 2 ?
N11 Cs1 O1 55.5(2) 1_545 2 ?
N14 Cs1 N4 65.2(2) 1_545 2 ?
N12 Cs1 N4 71.3(2) . 2 ?
N15 Cs1 N4 157.4(3) 2_554 2 ?
N13 Cs1 N4 81.7(2) . 2 ?
N11 Cs1 N4 139.3(3) 1_545 2 ?
O1 Cs1 N4 127.1(2) 2 2 ?
N14 Cs1 N8 121.6(2) 1_545 2 ?
N12 Cs1 N8 74.2(2) . 2 ?
N15 Cs1 N8 84.4(3) 2_554 2 ?
N13 Cs1 N8 154.0(2) . 2 ?
N11 Cs1 N8 123.1(3) 1_545 2 ?
O1 Cs1 N8 69.2(2) 2 2 ?
N4 Cs1 N8 84.1(2) 2 2 ?
N14 Cs1 N5 60.5(2) 1_545 2 ?
N12 Cs1 N5 130.7(2) . 2 ?
N15 Cs1 N5 114.6(3) 2_554 2 ?
N13 Cs1 N5 131.7(2) . 2 ?
N11 Cs1 N5 86.9(2) 1_545 2 ?
O1 Cs1 N5 49.9(2) 2 2 ?
N4 Cs1 N5 77.7(2) 2 2 ?
N8 Cs1 N5 65.2(2) 2 2 ?
N14 Cs1 C4 69.6(2) 1_545 2 ?
N12 Cs1 C4 76.9(2) . 2 ?
N15 Cs1 C4 150.7(3) 2_554 2 ?
N13 Cs1 C4 100.4(2) . 2 ?
N11 Cs1 C4 141.2(2) 1_545 2 ?
O1 Cs1 C4 110.2(3) 2 2 ?
N4 Cs1 C4 18.8(2) 2 2 ?
N8 Cs1 C4 67.8(3) 2 2 ?
N5 Cs1 C4 63.0(2) 2 2 ?
N14 Cs1 C12 119.9(3) 1_545 . ?
N12 Cs1 C12 18.2(2) . . ?
N15 Cs1 C12 89.2(3) 2_554 . ?
N13 Cs1 C12 62.6(2) . . ?
N11 Cs1 C12 129.0(3) 1_545 . ?
O1 Cs1 C12 149.5(3) 2 . ?
N4 Cs1 C12 71.9(2) 2 . ?
N8 Cs1 C12 92.3(2) 2 . ?
N5 Cs1 C12 143.9(2) 2 . ?
C4 Cs1 C12 82.8(2) 2 . ?
N14 Cs1 C8 104.8(2) 1_545 2 ?
N12 Cs1 C8 78.6(2) . 2 ?
N15 Cs1 C8 102.7(3) 2_554 2 ?
N13 Cs1 C8 147.6(2) . 2 ?
N11 Cs1 C8 130.0(2) 1_545 2 ?
O1 Cs1 C8 74.7(2) 2 2 ?
N4 Cs1 C8 68.1(2) 2 2 ?
N8 Cs1 C8 18.5(3) 2 2 ?
N5 Cs1 C8 54.3(2) 2 2 ?
C4 Cs1 C8 50.6(2) 2 2 ?
C12 Cs1 C8 95.6(2) . 2 ?
N7 Cs4 N8 72.2(3) 2_564 . ?
N7 Cs4 N4 134.4(2) 2_564 2_554 ?
N8 Cs4 N4 77.6(3) . 2_554 ?
N7 Cs4 N5 76.9(3) 2_564 2_564 ?
N8 Cs4 N5 148.3(3) . 2_564 ?
N4 Cs4 N5 122.0(3) 2_554 2_564 ?
N7 Cs4 O1 72.7(2) 2_564 . ?
N8 Cs4 O1 72.9(3) . . ?
N4 Cs4 O1 128.9(3) 2_554 . ?
N5 Cs4 O1 104.3(3) 2_564 . ?
N7 Cs4 N15 135.4(3) 2_564 1_554 ?
N8 Cs4 N15 85.7(3) . 1_554 ?
N4 Cs4 N15 73.4(2) 2_554 1_554 ?
N5 Cs4 N15 122.1(3) 2_564 1_554 ?
O1 Cs4 N15 63.8(3) . 1_554 ?
N7 Cs4 N14 95.8(2) 2_564 1_554 ?
N8 Cs4 N14 129.2(3) . 1_554 ?
N4 Cs4 N14 129.9(2) 2_554 1_554 ?
N5 Cs4 N14 60.1(2) 2_564 1_554 ?
O1 Cs4 N14 56.6(2) . 1_554 ?
N15 Cs4 N14 68.7(3) 1_554 1_554 ?
N7 Cs4 N3 76.6(2) 2_564 2_554 ?
N8 Cs4 N3 96.7(3) . 2_554 ?
N4 Cs4 N3 73.9(2) 2_554 2_554 ?
N5 Cs4 N3 69.2(2) 2_564 2_554 ?
O1 Cs4 N3 149.3(2) . 2_554 ?
N15 Cs4 N3 145.8(3) 1_554 2_554 ?
N14 Cs4 N3 129.1(2) 1_554 2_554 ?
N7 Cs4 C14 114.2(3) 2_564 1_554 ?
N8 Cs4 C14 134.0(3) . 1_554 ?
N4 Cs4 C14 111.4(2) 2_554 1_554 ?
N5 Cs4 C14 66.2(3) 2_564 1_554 ?
O1 Cs4 C14 67.0(3) . 1_554 ?
N15 Cs4 C14 57.0(3) 1_554 1_554 ?
N14 Cs4 C14 18.5(2) 1_554 1_554 ?
N3 Cs4 C14 129.3(2) 2_554 1_554 ?
N7 Cs4 N12 134.5(2) 2_564 1_554 ?
N8 Cs4 N12 146.3(3) . 1_554 ?
N4 Cs4 N12 68.8(2) 2_554 1_554 ?
N5 Cs4 N12 59.9(2) 2_564 1_554 ?
O1 Cs4 N12 128.6(2) . 1_554 ?
N15 Cs4 N12 83.5(2) 1_554 1_554 ?
N14 Cs4 N12 75.4(2) 1_554 1_554 ?
N3 Cs4 N12 75.6(2) 2_554 1_554 ?
C14 Cs4 N12 61.9(2) 1_554 1_554 ?
N7 Cs4 C15 142.4(2) 2_564 1_554 ?
N8 Cs4 C15 104.3(3) . 1_554 ?
N4 Cs4 C15 77.6(2) 2_554 1_554 ?
N5 Cs4 C15 104.3(3) 2_564 1_554 ?
O1 Cs4 C15 70.7(2) . 1_554 ?
N15 Cs4 C15 18.5(3) 1_554 1_554 ?
N14 Cs4 C15 56.6(2) 1_554 1_554 ?
N3 Cs4 C15 139.7(2) 2_554 1_554 ?
C14 Cs4 C15 41.6(2) 1_554 1_554 ?
N12 Cs4 C15 67.8(2) 1_554 1_554 ?
N7 Cs4 C12 142.4(3) 2_564 1_554 ?
N8 Cs4 C12 145.4(3) . 1_554 ?
N4 Cs4 C12 73.9(2) 2_554 1_554 ?
N5 Cs4 C12 65.8(2) 2_564 1_554 ?
O1 Cs4 C12 111.4(2) . 1_554 ?
N15 Cs4 C12 67.8(3) 1_554 1_554 ?
N14 Cs4 C12 62.2(2) 1_554 1_554 ?
N3 Cs4 C12 93.7(2) 2_554 1_554 ?
C14 Cs4 C12 46.3(2) 1_554 1_554 ?
N12 Cs4 C12 18.1(2) 1_554 1_554 ?
C15 Cs4 C12 50.8(3) 1_554 1_554 ?
N14 Cs2 N13 74.0(2) 2_564 2_554 ?
N14 Cs2 N16 131.5(3) 2_564 . ?
N13 Cs2 N16 90.8(3) 2_554 . ?
N14 Cs2 N15 135.5(3) 2_564 2_554 ?
N13 Cs2 N15 75.8(3) 2_554 2_554 ?
N16 Cs2 N15 80.3(3) . 2_554 ?
N14 Cs2 N4 69.5(3) 2_564 . ?
N13 Cs2 N4 87.9(2) 2_554 . ?
N16 Cs2 N4 157.5(3) . . ?
N15 Cs2 N4 77.6(3) 2_554 . ?
N14 Cs2 O1 60.2(2) 2_564 2_565 ?
N13 Cs2 O1 133.9(3) 2_554 2_565 ?
N16 Cs2 O1 115.7(3) . 2_565 ?
N15 Cs2 O1 142.0(3) 2_554 2_565 ?
N4 Cs2 O1 80.4(2) . 2_565 ?
N14 Cs2 N12 123.7(2) 2_564 . ?
N13 Cs2 N12 159.9(3) 2_554 . ?
N16 Cs2 N12 83.6(2) . . ?
N15 Cs2 N12 84.3(3) 2_554 . ?
N4 Cs2 N12 90.0(2) . . ?
O1 Cs2 N12 65.1(3) 2_565 . ?
N14 Cs2 C16 132.7(3) 2_564 . ?
N13 Cs2 C16 109.7(2) 2_554 . ?
N16 Cs2 C16 19.1(3) . . ?
N15 Cs2 C16 88.1(3) 2_554 . ?
N4 Cs2 C16 154.0(3) . . ?
O1 Cs2 C16 98.9(2) 2_565 . ?
N12 Cs2 C16 66.8(2) . . ?
N14 Cs2 C12 127.8(2) 2_564 . ?
N13 Cs2 C12 155.9(3) 2_554 . ?
N16 Cs2 C12 67.3(3) . . ?
N15 Cs2 C12 90.1(3) 2_554 . ?
N4 Cs2 C12 108.4(2) . . ?
O1 Cs2 C12 68.0(3) 2_565 . ?
N12 Cs2 C12 18.5(2) . . ?
C16 Cs2 C12 49.4(2) . . ?
N14 Cs2 N11 82.0(2) 2_564 . ?
N13 Cs2 N11 120.1(2) 2_554 . ?
N16 Cs2 N11 66.2(3) . . ?
N15 Cs2 N11 142.1(3) 2_554 . ?
N4 Cs2 N11 132.7(2) . . ?
O1 Cs2 N11 52.4(2) 2_565 . ?
N12 Cs2 N11 75.0(3) . . ?
C16 Cs2 N11 54.6(2) . . ?
C12 Cs2 N11 61.3(2) . . ?
N14 Cs2 C13 88.3(2) 2_564 2_554 ?
N13 Cs2 C13 17.5(3) 2_554 2_554 ?
N16 Cs2 C13 88.6(2) . 2_554 ?
N15 Cs2 C13 58.3(3) 2_554 2_554 ?
N4 Cs2 C13 83.4(2) . 2_554 ?
O1 Cs2 C13 148.0(2) 2_565 2_554 ?
N12 Cs2 C13 142.5(3) . 2_554 ?
C16 Cs2 C13 107.5(2) . 2_554 ?
C12 Cs2 C13 143.8(2) . 2_554 ?
N11 Cs2 C13 133.9(2) . 2_554 ?
N14 Cs2 C15 121.9(3) 2_564 2_554 ?
N13 Cs2 C15 58.5(3) 2_554 2_554 ?
N16 Cs2 C15 83.3(3) . 2_554 ?
N15 Cs2 C15 17.4(3) 2_554 2_554 ?
N4 Cs2 C15 76.9(2) . 2_554 ?
O1 Cs2 C15 153.7(2) 2_565 2_554 ?
N12 Cs2 C15 101.6(3) . 2_554 ?
C16 Cs2 C15 95.7(2) . 2_554 ?
C12 Cs2 C15 106.9(3) . 2_554 ?
N11 Cs2 C15 149.5(2) . 2_554 ?
C13 Cs2 C15 41.0(3) 2_554 2_554 ?

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
Cs3 N8 C8 Cs1 100.1(5) 2_554 . . 2_554 ?
Cs4 N8 C8 Cs1 -87.2(15) . . . 2_554 ?
Cs4 N8 C8 Cs3 172.7(19) . . . 2_554 ?
Cs1 N8 C8 Cs3 -100.1(5) 2_554 . . 2_554 ?
Cs2 N4 C4 Cs1 74.2(13) . . . 2_554 ?
Cs4 N4 C4 Cs1 -109.5(5) 2 . . 2_554 ?
Cs3 N4 C4 Cs1 151.0(3) . . . 2_554 ?
Cs2 N4 C4 Cs3 -76.8(13) . . . . ?
Cs4 N4 C4 Cs3 99.5(5) 2 . . . ?
Cs1 N4 C4 Cs3 -151.0(3) 2_554 . . . ?
Cs2 N4 C4 Cs4 -176.4(17) . . . 2 ?
Cs3 N4 C4 Cs4 -99.5(5) . . . 2 ?
Cs1 N4 C4 Cs4 109.5(5) 2_554 . . 2 ?
Cs3 N5 C5 Cs1 137.0(7) 2_564 . . 2_554 ?
Cs4 N5 C5 Cs1 -116.6(4) 2_565 . . 2_554 ?
Cs3 N5 C5 Cs4 -106.3(7) 2_564 . . 2_565 ?
Cs1 N5 C5 Cs4 116.6(4) 2_554 . . 2_565 ?
Cs4 N5 C5 Cs3 106.3(7) 2_565 . . 2_564 ?
Cs1 N5 C5 Cs3 -137.0(7) 2_554 . . 2_564 ?
N2 C2 C1 N1 -4(3) . . . . ?
W2 C2 C1 N1 -178.9(16) . . . . ?
N2 C2 C1 W2 175.4(19) . . . . ?
N9 C9 C10 N10 0(3) . . . . ?
W1 C9 C10 N10 -177.8(14) . . . . ?
N9 C9 C10 W1 177.6(16) . . . . ?
Cs4 N3 C3 Cs3 98.5(5) 2 . . 2_554 ?
Cs4 N7 C7 Cs3 110.8(4) 2_565 . . . ?
Cs3 N7 C7 Cs4 -110.8(4) . . . 2_565 ?
Cs3 N12 C12 Cs1 -176.2(19) . . . . ?
Cs2 N12 C12 Cs1 -93.1(4) . . . . ?
Cs4 N12 C12 Cs1 108.1(3) 1_556 . . . ?
Cs1 N12 C12 Cs2 93.1(4) . . . . ?
Cs3 N12 C12 Cs2 -83.0(16) . . . . ?
Cs4 N12 C12 Cs2 -158.7(3) 1_556 . . . ?
Cs1 N12 C12 Cs4 -108.1(3) . . . 1_556 ?
Cs3 N12 C12 Cs4 75.7(16) . . . 1_556 ?
Cs2 N12 C12 Cs4 158.7(3) . . . 1_556 ?
Cs2 N14 C14 Cs4 128.3(7) 2_565 . . 1_556 ?
Cs1 N14 C14 Cs4 -123.0(5) 1_565 . . 1_556 ?
Cs2 N14 C14 Cs1 -108.8(8) 2_565 . . 1_565 ?
Cs4 N14 C14 Cs1 123.0(5) 1_556 . . 1_565 ?
Cs1 N14 C14 Cs2 108.8(8) 1_565 . . 2_565 ?
Cs4 N14 C14 Cs2 -128.3(7) 1_556 . . 2_565 ?
Cs2 N11 C11 Cs1 -122.0(4) . . . 1_565 ?
Cs1 N11 C11 Cs2 122.0(4) 1_565 . . . ?
Cs4 C15 N15 Cs2 102.1(5) 1_556 . . 2 ?
Cs4 C15 N15 Cs1 -87(2) 1_556 . . 2 ?
Cs2 C15 N15 Cs1 171(3) 2 . . 2 ?
Cs2 C15 N15 Cs4 -102.1(5) 2 . . 1_556 ?
Cs1 C13 N13 Cs2 -94.2(5) . . . 2 ?
Cs2 C13 N13 Cs1 94.2(5) 2 . . . ?

_refine_diff_density_max         1.622
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.255



