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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_compound6a
_database_code_depnum_ccdc_archive 'CCDC 1956566'
loop_
_audit_author_name
_audit_author_address
'Fernando Avecilla'
;University of Coruna
Spain
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H30 K2.69 N6 O22.51 V3, C H3 O, 4(H2 O)'
_chemical_formula_sum            'C28 H42 K2.69 N6 O27.48 V3'
_chemical_formula_weight         1160.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3971(10)
_cell_length_b                   14.4307(11)
_cell_length_c                   14.4835(11)
_cell_angle_alpha                99.742(4)
_cell_angle_beta                 106.683(4)
_cell_angle_gamma                106.122(4)
_cell_volume                     2295.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.366
_cell_measurement_theta_min      2.315
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0670 before and 0.0582 after correction. The Ratio of minimum to maximum transmission is 0.8901. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.097
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            89780
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7495
_reflns_number_total             9406
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.239
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+9.3347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C1MA-O1M \\sim C1MB-O1M
 with sigma of 0.02
3. Rigid bond restraints
 C1MA, O1M, C1MB
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1MA \\sim O1M \\sim C1MB: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
5. Others
 Sof(C1MB)=Sof(H1Md)=Sof(H1Me)=Sof(H1Mf)=1-FVAR(1)
 Sof(C1MA)=Sof(H1Ma)=Sof(H1Mb)=Sof(H1Mc)=FVAR(1)
 Sof(O2WB)=Sof(H2Wc)=Sof(H2Wd)=1-FVAR(2)
 Sof(O2WA)=Sof(H2Wa)=Sof(H2Wb)=FVAR(2)
6.a Riding coordinates:
 O1W(H1Wa,H1Wb), O2WA(H2Wa,H2Wb), O2WB(H2Wc,H2Wd), O4W(H4Wa,H4Wb), O5W(H5Wa,
 H5Wb), O6W(H6Wa,H6Wb), O7W(H7Wa,H7Wb), O8W(H8Wa,H8Wb), O9W(H9Wa,H9Wb),
 O10W(H10a,H10b), O11W(H11a,H11b)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C18(H18), C19(H19), C20(H20), C25(H25),
 C26(H26), C27(H27)
6.c Idealised Me refined as rotating group:
 C1MA(H1Ma,H1Mb,H1Mc), C1MB(H1Md,H1Me,H1Mf), C8(H8a,H8b,H8c), C15(H15a,H15b,
 H15c), C22(H22a,H22b,H22c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
V1 V 0.78586(8) 0.68264(6) 1.14502(6) 0.0290(2) Uani 1 1 d . . . . .
K1 K 0.80974(11) 0.68114(8) 1.40435(8) 0.0338(4) Uani 0.967(5) 1 d . . . . .
N1 N 0.6955(3) 0.5455(3) 1.0277(3) 0.0208(7) Uani 1 1 d . . . . .
O1 O 0.7762(4) 0.7749(3) 1.2253(3) 0.0531(11) Uani 1 1 d . . . . .
C1 C 0.7512(4) 0.6139(3) 0.9022(3) 0.0189(8) Uani 1 1 d . . . . .
O1W O 0.6474(5) 0.6790(7) 1.5033(4) 0.121(3) Uani 1 1 d . . . . .
H1WA H 0.690152 0.721414 1.482373 0.181 Uiso 1 1 d R . . . .
H1WB H 0.572202 0.650364 1.472682 0.181 Uiso 1 1 d R . . . .
O1M O 0.6172(5) 0.0363(4) 0.1992(4) 0.0719(14) Uani 1 1 d D U . . .
C1MA C 0.543(2) 0.0765(17) 0.2562(14) 0.069(7) Uani 0.340(17) 1 d D U P A 1
H1MA H 0.506836 0.026676 0.285110 0.103 Uiso 0.340(17) 1 calc GR . P A 1
H1MB H 0.480730 0.091137 0.210102 0.103 Uiso 0.340(17) 1 calc GR . P A 1
H1MC H 0.594477 0.136437 0.308189 0.103 Uiso 0.340(17) 1 calc GR . P A 1
C1MB C 0.4952(9) 0.0394(8) 0.1694(10) 0.063(4) Uani 0.660(17) 1 d D U P A 2
H1MD H 0.480371 0.067056 0.227658 0.095 Uiso 0.660(17) 1 calc GR . P A 2
H1ME H 0.438594 -0.027309 0.137069 0.095 Uiso 0.660(17) 1 calc GR . P A 2
H1MF H 0.486774 0.080380 0.123940 0.095 Uiso 0.660(17) 1 calc GR . P A 2
V2 V 0.73150(7) 0.42687(6) 0.64560(5) 0.0255(2) Uani 1 1 d . . . . .
K2 K 1.13675(9) 0.80801(7) 1.31371(7) 0.0298(2) Uani 1 1 d . . . . .
N2 N 0.6296(3) 0.4640(3) 1.0540(3) 0.0233(8) Uani 1 1 d . . . . .
O2 O 0.9227(3) 0.6879(3) 1.1756(3) 0.0507(11) Uani 1 1 d . . . . .
C2 C 0.7750(4) 0.7135(3) 0.9528(3) 0.0213(8) Uani 1 1 d . . . . .
O2WA O 0.823(2) 0.8775(6) 1.4778(6) 0.064(5) Uani 0.63(4) 1 d . . P B 1
H2WA H 0.803373 0.815243 1.473627 0.096 Uiso 0.63(4) 1 d R . P B 1
H2WB H 0.862743 0.909063 1.539037 0.096 Uiso 0.63(4) 1 d R . P B 1
O2WB O 0.891(2) 0.8820(10) 1.4740(12) 0.040(5) Uani 0.37(4) 1 d . . P B 2
H2WC H 0.940304 0.850641 1.478647 0.059 Uiso 0.37(4) 1 d R . P B 2
H2WD H 0.929504 0.941641 1.510656 0.059 Uiso 0.37(4) 1 d R . P B 2
V3 V 0.80040(8) 0.94571(6) 0.75591(6) 0.0287(2) Uani 1 1 d . . . . .
O3 O 0.7502(3) 0.7347(2) 1.0344(2) 0.0259(7) Uani 1 1 d . . . . .
N3 N 0.8277(3) 0.5671(3) 0.6299(3) 0.0221(7) Uani 1 1 d . . . . .
C3 C 0.8158(4) 0.7948(3) 0.9123(3) 0.0228(9) Uani 1 1 d . . . . .
K3A K 0.6808(3) 0.9086(2) 1.4882(2) 0.0341(12) Uani 0.369(5) 1 d . . . . .
K3B K 0.6154(3) 0.8544(3) 1.5115(2) 0.0391(13) Uani 0.359(6) 1 d . . . B .
O3WA O 0.4633(5) 0.8258(4) 1.3300(4) 0.064(2) Uani 0.840(16) 1 d . . . B .
O3WB O 0.6107(5) 0.9444(5) 1.3707(4) 0.018(2) Uani 0.449(12) 1 d . . . B .
O3WC O 0.4894(16) 0.8361(12) 1.4914(14) 0.049(7) Uani 0.218(15) 1 d . . . B .
O4 O 0.7065(3) 0.5866(2) 1.2037(2) 0.0275(7) Uani 1 1 d . . . . .
N4 N 0.8604(3) 0.5611(3) 0.5447(3) 0.0252(8) Uani 1 1 d . . . . .
C4 C 0.8334(4) 0.7722(3) 0.8214(3) 0.0230(9) Uani 1 1 d . . . . .
O4W O 0.7167(8) 0.1270(6) 0.0872(7) 0.136(3) Uani 1 1 d . . . . .
H4WA H 0.703009 0.120038 0.140344 0.204 Uiso 1 1 d R . . . .
H4WB H 0.737970 0.078768 0.066374 0.204 Uiso 1 1 d R . . . .
C5 C 0.8273(4) 0.6745(3) 0.7750(3) 0.0202(8) Uani 1 1 d . . . . .
N5 N 0.8286(4) 0.9632(3) 0.9129(3) 0.0281(8) Uani 1 1 d . . . . .
O5 O 0.6042(3) 0.4743(3) 1.2970(3) 0.0382(8) Uani 1 1 d . . . . .
O5W O 1.2056(5) 0.9176(4) 1.6167(5) 0.097(2) Uani 1 1 d . . . . .
H5WA H 1.244946 0.944749 1.583137 0.146 Uiso 1 1 d R . . . .
H5WB H 1.146316 0.867399 1.576197 0.146 Uiso 1 1 d R . . . .
N6 N 0.8496(4) 1.0606(3) 0.9676(3) 0.0292(9) Uani 1 1 d . . . . .
C6 C 0.7834(4) 0.5961(3) 0.8158(3) 0.0199(8) Uani 1 1 d . . . . .
O6W O 0.5786(6) 0.8389(4) 1.1898(4) 0.0851(17) Uani 1 1 d . . . . .
H6WA H 0.552802 0.836879 1.238075 0.128 Uiso 1 1 d R . . . .
H6WB H 0.599372 0.899269 1.186696 0.128 Uiso 1 1 d R . . . .
O6 O 0.5912(3) 0.4126(3) 0.5942(3) 0.0503(10) Uani 1 1 d . . . . .
O7 O 0.7443(4) 0.3258(2) 0.6770(3) 0.0421(9) Uani 1 1 d . . . . .
C7 C 0.6867(4) 0.5308(3) 0.9341(3) 0.0202(8) Uani 1 1 d . . . . .
O7W O 0.6065(5) 0.2472(4) 0.9871(4) 0.0732(15) Uani 1 1 d . . . . .
H7WA H 0.619679 0.206861 1.021743 0.110 Uiso 1 1 d R . . . .
H7WB H 0.533339 0.222611 0.948643 0.110 Uiso 1 1 d R . . . .
O8 O 0.7795(3) 0.5048(2) 0.7791(2) 0.0213(6) Uani 1 1 d . . . . .
C8 C 0.6039(4) 0.4339(3) 0.8586(3) 0.0234(9) Uani 1 1 d . . . . .
H8A H 0.643496 0.385371 0.860008 0.035 Uiso 1 1 calc GR . . . .
H8B H 0.582383 0.444424 0.793030 0.035 Uiso 1 1 calc GR . . . .
H8C H 0.532828 0.409829 0.874342 0.035 Uiso 1 1 calc GR . . . .
O8W O 1.0854(4) 1.0383(3) 0.6646(4) 0.0626(13) Uani 1 1 d . . . . .
H8WA H 1.081727 1.038438 0.605173 0.094 Uiso 1 1 d R . . . .
H8WB H 1.137437 1.093568 0.703483 0.094 Uiso 1 1 d R . . . .
C9 C 0.6437(4) 0.4952(3) 1.1480(3) 0.0232(9) Uani 1 1 d . . . . .
O9W O 0.5978(6) 1.1906(5) 1.4321(5) 0.113(3) Uani 1 1 d . . . . .
H9WA H 0.524108 1.167090 1.395071 0.169 Uiso 1 1 d R . . . .
H9WB H 0.646778 1.249500 1.463731 0.169 Uiso 1 1 d R . . . .
O9 O 0.7816(3) 0.3930(2) 0.5307(2) 0.0323(7) Uani 1 1 d . . . . .
C10 C 0.5845(4) 0.4286(4) 1.1978(4) 0.0277(10) Uani 1 1 d . . . . .
O10W O 1.0628(3) 0.7475(3) 1.4602(3) 0.0390(8) Uani 1 1 d . . . . .
H10A H 0.989207 0.710654 1.436527 0.058 Uiso 1 1 d R . . . .
H10B H 1.104097 0.709634 1.471277 0.058 Uiso 1 1 d R . . . .
C11 C 0.5136(5) 0.3330(4) 1.1696(5) 0.0414(13) Uani 1 1 d . . . . .
H11 H 0.488329 0.286676 1.107900 0.050 Uiso 1 1 calc R . . . .
O10 O 0.9033(3) 0.5190(2) 0.3710(2) 0.0310(7) Uani 1 1 d . . . . .
C12 C 0.4846(4) 0.3179(4) 1.2586(4) 0.0409(13) Uani 1 1 d . . . . .
H12 H 0.434603 0.259007 1.263469 0.049 Uiso 1 1 calc R . . . .
O11 O 0.8615(3) 0.8434(2) 0.7764(2) 0.0304(7) Uani 1 1 d . . . . .
O11W O 1.3500(5) 0.9319(4) 1.4537(5) 0.115(3) Uani 1 1 d . . . . .
H11A H 1.350777 0.989193 1.480846 0.172 Uiso 1 1 d R . . . .
H11B H 1.370107 0.904043 1.499966 0.172 Uiso 1 1 d R . . . .
C13 C 0.5425(5) 0.4033(5) 1.3312(5) 0.0443(14) Uani 1 1 d . . . . .
H13 H 0.540814 0.412717 1.395864 0.053 Uiso 1 1 calc R . . . .
O12 O 0.8638(3) 0.9774(2) 0.6746(2) 0.0293(7) Uani 1 1 d . . . . .
O13 O 0.6580(3) 0.8905(3) 0.6966(3) 0.0428(9) Uani 1 1 d . . . . .
C14 C 0.8655(4) 0.6584(3) 0.6898(3) 0.0210(8) Uani 1 1 d . . . . .
C15 C 0.9520(4) 0.7427(3) 0.6707(3) 0.0248(9) Uani 1 1 d . . . . .
H15A H 0.998188 0.716511 0.637375 0.037 Uiso 1 1 calc GR . . . .
H15B H 1.004823 0.790411 0.733273 0.037 Uiso 1 1 calc GR . . . .
H15C H 0.908058 0.775027 0.629306 0.037 Uiso 1 1 calc GR . . . .
O14 O 0.8218(4) 1.0843(3) 0.8108(3) 0.0461(10) Uani 1 1 d . . . . .
C16 C 0.8292(4) 0.4678(3) 0.4980(3) 0.0261(9) Uani 1 1 d . . . . .
O15 O 0.8399(3) 1.2728(2) 0.8738(2) 0.0343(8) Uani 1 1 d . . . . .
C17 C 0.8455(4) 0.4427(4) 0.4025(3) 0.0283(10) Uani 1 1 d . . . . .
C18 C 0.8066(4) 0.3536(4) 0.3321(3) 0.0309(10) Uani 1 1 d . . . . .
H18 H 0.764914 0.290710 0.335785 0.037 Uiso 1 1 calc R . . . .
C19 C 0.8431(5) 0.3767(4) 0.2516(3) 0.0354(11) Uani 1 1 d . . . . .
H19 H 0.829787 0.331582 0.191979 0.042 Uiso 1 1 calc R . . . .
C20 C 0.9000(5) 0.4756(4) 0.2780(4) 0.0348(11) Uani 1 1 d . . . . .
H20 H 0.933116 0.510442 0.238504 0.042 Uiso 1 1 calc R . . . .
C21 C 0.8381(4) 0.8976(3) 0.9648(3) 0.0268(9) Uani 1 1 d . . . . .
C22 C 0.8756(5) 0.9309(3) 1.0768(4) 0.0357(12) Uani 1 1 d . . . . .
H22A H 0.928171 0.999532 1.100973 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.916721 0.889704 1.106018 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.805843 0.924720 1.095065 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.8433(5) 1.1164(3) 0.9065(4) 0.0325(11) Uani 1 1 d . . . . .
C24 C 0.8674(4) 1.2232(3) 0.9455(4) 0.0294(10) Uani 1 1 d . . . . .
C25 C 0.9137(4) 1.2864(3) 1.0369(4) 0.0299(10) Uani 1 1 d . . . . .
H25 H 0.939429 1.270888 1.097439 0.036 Uiso 1 1 calc R . . . .
C26 C 0.9160(4) 1.3823(3) 1.0234(4) 0.0304(10) Uani 1 1 d . . . . .
H26 H 0.942734 1.441673 1.073609 0.037 Uiso 1 1 calc R . . . .
C27 C 0.8723(4) 1.3707(3) 0.9249(4) 0.0288(10) Uani 1 1 d . . . . .
H27 H 0.864894 1.422073 0.895274 0.035 Uiso 1 1 calc R . . . .


_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
V1 N1 2.144(4) . ?
V1 O1 1.668(4) . ?
V1 O2 1.601(4) . ?
V1 O3 1.874(3) . ?
V1 O4 1.933(3) . ?
K1 O1 3.100(4) . ?
K1 O1W 2.782(5) . ?
K1 H1WA 2.2429 . ?
K1 K2 4.6105(16) . ?
K1 O2WA 2.794(11) . ?
K1 H2WA 2.0569 . ?
K1 O2WB 2.690(12) . ?
K1 H2WC 2.3814 . ?
K1 O4 2.738(3) . ?
K1 N4 2.931(4) 1_556 ?
K1 O5 3.123(4) . ?
K1 O10W 2.834(4) . ?
K1 H10A 2.0396 . ?
K1 O10 2.916(3) 1_556 ?
N1 N2 1.412(5) . ?
N1 C7 1.303(5) . ?
C1 C2 1.405(6) . ?
C1 C6 1.423(6) . ?
C1 C7 1.470(5) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
O1W K3A 3.276(10) . ?
O1W K3B 2.658(9) . ?
O1M C1MA 1.564(16) . ?
O1M C1MB 1.464(10) . ?
C1MA H1MA 0.9600 . ?
C1MA H1MB 0.9600 . ?
C1MA H1MC 0.9600 . ?
C1MB H1MD 0.9600 . ?
C1MB H1ME 0.9600 . ?
C1MB H1MF 0.9600 . ?
V2 N3 2.130(4) . ?
V2 O6 1.621(4) . ?
V2 O7 1.634(3) . ?
V2 O8 1.895(3) . ?
V2 O9 1.970(3) . ?
K2 O2 2.697(4) . ?
K2 V3 3.7923(13) 2_777 ?
K2 K3A 4.152(3) 2_778 ?
K2 K3B 4.757(4) 2_778 ?
K2 O7 2.735(4) 2_767 ?
K2 O10W 2.720(4) . ?
K2 H10B 2.9487 . ?
K2 O11W 2.714(5) . ?
K2 O12 3.075(3) 2_777 ?
K2 O14 2.641(4) 2_777 ?
K2 O15 2.896(3) 2_777 ?
N2 C9 1.303(6) . ?
C2 O3 1.313(5) . ?
C2 C3 1.432(6) . ?
O2WA H2WA 0.8498 . ?
O2WA H2WB 0.8502 . ?
O2WA K3A 1.98(3) . ?
O2WA K3B 2.70(3) . ?
O2WB H2WC 0.8501 . ?
O2WB H2WD 0.8500 . ?
O2WB K3A 2.80(3) . ?
V3 N5 2.158(4) . ?
V3 O11 1.866(3) . ?
V3 O12 1.652(3) . ?
V3 O13 1.615(4) . ?
V3 O14 1.936(3) . ?
N3 N4 1.401(5) . ?
N3 C14 1.321(6) . ?
C3 C4 1.394(6) . ?
C3 C21 1.458(6) . ?
K3A H1WA 2.7237 . ?
K3A H2WA 2.3220 . ?
K3A H2WB 2.1598 . ?
K3A H2WD 2.8970 . ?
K3A K3B 1.130(5) . ?
K3A O3WA 2.772(7) . ?
K3A O3WB 1.902(7) . ?
K3A O3WC 2.33(2) . ?
K3A O5W 3.337(8) 2_778 ?
K3A O11W 2.485(8) 2_778 ?
K3A H11A 1.652(8) 2_778 ?
K3A O12 2.784(4) 1_556 ?
K3A O13 3.159(5) 1_556 ?
K3B H1WA 2.3790 . ?
K3B H1WB 2.7688 . ?
K3B H2WA 2.7224 . ?
K3B H2WB 2.8338 . ?
K3B O3WA 2.644(7) . ?
K3B O3WB 2.592(7) . ?
K3B O3WC 1.441(19) . ?
K3B O9W 2.923(9) 2_678 ?
K3B H9WA 2.471(9) 2_678 ?
K3B O11W 2.926(7) 2_778 ?
K3B H11A 2.155(6) 2_778 ?
K3B O12 3.096(5) 1_556 ?
K3B O13 2.510(5) 1_556 ?
O3WC O9W 1.77(2) 2_678 ?
O4 C9 1.306(6) . ?
N4 C16 1.293(6) . ?
C4 C5 1.427(6) . ?
C4 O11 1.326(5) . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
C5 C6 1.413(6) . ?
C5 C14 1.450(6) . ?
N5 N6 1.405(5) . ?
N5 C21 1.315(6) . ?
O5 C10 1.394(6) . ?
O5 C13 1.355(6) . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8502 . ?
N6 C23 1.294(6) . ?
C6 O8 1.316(5) . ?
O6W H6WA 0.8494 . ?
O6W H6WB 0.8500 . ?
C7 C8 1.498(6) . ?
O7W H7WA 0.8498 . ?
O7W H7WB 0.8502 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O8W H8WA 0.8498 . ?
O8W H8WB 0.8501 . ?
C9 C10 1.460(6) . ?
O9W H9WA 0.8504 . ?
O9W H9WB 0.8500 . ?
O9 C16 1.311(6) . ?
C10 C11 1.331(7) . ?
O10W H10A 0.8500 . ?
O10W H10B 0.8504 . ?
C11 H11 0.9300 . ?
C11 C12 1.469(8) . ?
O10 C17 1.362(6) . ?
O10 C20 1.370(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.332(9) . ?
O11W H11A 0.8500 . ?
O11W H11B 0.8499 . ?
C13 H13 0.9300 . ?
C14 C15 1.505(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O14 C23 1.306(6) . ?
C16 C17 1.455(6) . ?
O15 C24 1.375(6) . ?
O15 C27 1.366(5) . ?
C17 C18 1.362(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.423(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.335(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.503(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.462(6) . ?
C24 C25 1.333(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.425(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.335(7) . ?
C27 H27 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
O1 V1 N1 148.2(2) . . ?
O1 V1 O3 95.78(17) . . ?
O1 V1 O4 89.70(16) . . ?
O2 V1 N1 101.88(19) . . ?
O2 V1 O1 109.1(2) . . ?
O2 V1 O3 108.41(17) . . ?
O2 V1 O4 107.27(17) . . ?
O3 V1 N1 80.40(13) . . ?
O3 V1 O4 139.71(15) . . ?
O4 V1 N1 74.50(13) . . ?
V1 K1 H1WA 126.1 . . ?
V1 K1 K2 56.73(2) . . ?
V1 K1 H2WA 107.8 . . ?
V1 K1 H2WC 95.8 . . ?
V1 K1 H10A 87.5 . . ?
O1 K1 V1 26.70(7) . . ?
O1 K1 H1WA 105.7 . . ?
O1 K1 K2 61.36(10) . . ?
O1 K1 H2WA 81.1 . . ?
O1 K1 H2WC 76.8 . . ?
O1 K1 O5 98.14(11) . . ?
O1 K1 H10A 95.0 . . ?
O1W K1 V1 131.91(12) . . ?
O1W K1 O1 116.43(18) . . ?
O1W K1 H1WA 15.1 . . ?
O1W K1 K2 158.27(18) . . ?
O1W K1 O2WA 70.9(5) . . ?
O1W K1 H2WA 61.1 . . ?
O1W K1 H2WC 99.1 . . ?
O1W K1 N4 75.17(18) . 1_556 ?
O1W K1 O5 75.56(18) . . ?
O1W K1 O10W 136.06(14) . . ?
O1W K1 H10A 139.5 . . ?
O1W K1 O10 123.2(2) . 1_556 ?
H1WA K1 H2WA 46.6 . . ?
H1WA K1 H2WC 86.3 . . ?
H1WA K1 H10A 137.2 . . ?
K2 K1 H1WA 144.6 . . ?
K2 K1 H2WA 97.9 . . ?
K2 K1 H2WC 59.2 . . ?
K2 K1 H10A 33.7 . . ?
O2WA K1 V1 99.42(16) . . ?
O2WA K1 O1 73.09(18) . . ?
O2WA K1 H1WA 56.1 . . ?
O2WA K1 K2 88.6(5) . . ?
O2WA K1 H2WA 10.1 . . ?
O2WA K1 N4 119.3(2) . 1_556 ?
O2WA K1 O5 135.9(6) . . ?
O2WA K1 O10W 89.8(6) . . ?
O2WA K1 H10A 97.0 . . ?
O2WA K1 O10 155.9(6) . 1_556 ?
H2WA K1 H10A 102.7 . . ?
O2WB K1 V1 94.5(5) . . ?
O2WB K1 O1 70.7(4) . . ?
O2WB K1 O1W 86.7(7) . . ?
O2WB K1 H1WA 72.5 . . ?
O2WB K1 K2 72.0(7) . . ?
O2WB K1 H2WC 18.0 . . ?
O2WB K1 O4 121.9(4) . . ?
O2WB K1 O5 152.4(5) . . ?
O2WB K1 O10W 72.8(6) . . ?
O2WB K1 H10A 80.0 . . ?
H2WC K1 H10A 62.2 . . ?
O4 K1 V1 30.74(7) . . ?
O4 K1 O1 51.25(10) . . ?
O4 K1 O1W 114.47(14) . . ?
O4 K1 H1WA 117.2 . . ?
O4 K1 K2 81.75(7) . . ?
O4 K1 O2WA 121.0(3) . . ?
O4 K1 H2WA 126.0 . . ?
O4 K1 H2WC 126.3 . . ?
O4 K1 N4 118.55(10) . 1_556 ?
O4 K1 O5 51.66(9) . . ?
O4 K1 O10W 109.34(10) . . ?
O4 K1 H10A 105.0 . . ?
O4 K1 O10 73.63(9) . 1_556 ?
N4 K1 V1 139.89(8) 1_556 . ?
N4 K1 O1 166.31(11) 1_556 . ?
N4 K1 H1WA 87.1 1_556 . ?
N4 K1 K2 110.84(8) 1_556 . ?
N4 K1 H2WA 111.8 1_556 . ?
N4 K1 H2WC 109.6 1_556 . ?
N4 K1 O5 77.10(10) 1_556 . ?
N4 K1 H10A 78.3 1_556 . ?
O5 K1 V1 82.36(7) . . ?
O5 K1 H1WA 87.1 . . ?
O5 K1 K2 125.82(7) . . ?
O5 K1 H2WA 129.9 . . ?
O5 K1 H2WC 170.3 . . ?
O5 K1 H10A 127.0 . . ?
O10W K1 V1 89.05(8) . . ?
O10W K1 O1 93.30(12) . . ?
O10W K1 H1WA 131.7 . . ?
O10W K1 K2 33.11(7) . . ?
O10W K1 H2WA 95.5 . . ?
O10W K1 H2WC 55.0 . . ?
O10W K1 N4 81.49(11) . 1_556 ?
O10W K1 O5 134.28(11) . . ?
O10W K1 H10A 7.2 . . ?
O10W K1 O10 66.43(10) . 1_556 ?
O10 K1 V1 84.94(7) 1_556 . ?
O10 K1 O1 110.79(10) 1_556 . ?
O10 K1 H1WA 138.0 1_556 . ?
O10 K1 K2 73.90(7) 1_556 . ?
O10 K1 H2WA 158.2 1_556 . ?
O10 K1 H2WC 121.3 1_556 . ?
O10 K1 N4 55.52(9) 1_556 1_556 ?
O10 K1 O5 68.11(10) 1_556 . ?
O10 K1 H10A 59.3 1_556 . ?
N2 N1 V1 115.3(3) . . ?
C7 N1 V1 127.9(3) . . ?
C7 N1 N2 116.6(4) . . ?
V1 O1 K1 96.65(17) . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 C7 120.2(4) . . ?
C6 C1 C7 121.3(4) . . ?
K1 O1W H1WA 43.5 . . ?
K1 O1W H1WB 121.6 . . ?
K1 O1W K3A 86.9(2) . . ?
H1WA O1W H1WB 121.9 . . ?
K3A O1W H1WA 43.5 . . ?
K3A O1W H1WB 100.9 . . ?
K3B O1W K1 105.0(3) . . ?
K3B O1W H1WA 61.9 . . ?
K3B O1W H1WB 88.5 . . ?
K3B O1W K3A 18.45(11) . . ?
O1M C1MA H1MA 109.5 . . ?
O1M C1MA H1MB 109.5 . . ?
O1M C1MA H1MC 109.5 . . ?
H1MA C1MA H1MB 109.5 . . ?
H1MA C1MA H1MC 109.5 . . ?
H1MB C1MA H1MC 109.5 . . ?
O1M C1MB H1MD 109.5 . . ?
O1M C1MB H1ME 109.5 . . ?
O1M C1MB H1MF 109.5 . . ?
H1MD C1MB H1ME 109.5 . . ?
H1MD C1MB H1MF 109.5 . . ?
H1ME C1MB H1MF 109.5 . . ?
O6 V2 N3 104.92(19) . . ?
O6 V2 O7 110.2(2) . . ?
O6 V2 O8 105.60(17) . . ?
O6 V2 O9 103.77(18) . . ?
O7 V2 N3 144.32(18) . . ?
O7 V2 O8 94.62(15) . . ?
O7 V2 O9 90.93(16) . . ?
O8 V2 N3 81.50(13) . . ?
O8 V2 O9 146.02(15) . . ?
O9 V2 N3 74.74(13) . . ?
V1 K2 K1 49.98(2) . . ?
V1 K2 K3A 128.63(5) . 2_778 ?
V1 K2 K3B 132.08(5) . 2_778 ?
V1 K2 H10B 92.4 . . ?
K1 K2 K3B 115.71(5) . 2_778 ?
K1 K2 H10B 47.1 . . ?
O2 K2 V1 15.62(10) . . ?
O2 K2 K1 58.78(9) . . ?
O2 K2 V3 104.91(9) . 2_777 ?
O2 K2 K3A 143.63(12) . 2_778 ?
O2 K2 K3B 145.00(11) . 2_778 ?
O2 K2 O7 99.47(14) . 2_767 ?
O2 K2 O10W 89.73(12) . . ?
O2 K2 H10B 94.1 . . ?
O2 K2 O11W 178.8(2) . . ?
O2 K2 O12 105.27(12) . 2_777 ?
O2 K2 O15 68.43(12) . 2_777 ?
V3 K2 V1 98.37(3) 2_777 . ?
V3 K2 K1 121.60(3) 2_777 . ?
V3 K2 K3A 53.92(5) 2_777 2_778 ?
V3 K2 K3B 45.25(4) 2_777 2_778 ?
V3 K2 H10B 145.3 2_777 . ?
K3A K2 K1 104.11(5) 2_778 . ?
K3A K2 K3B 12.33(6) 2_778 2_778 ?
K3A K2 H10B 94.0 2_778 . ?
K3B K2 H10B 104.9 2_778 . ?
O7 K2 V1 113.55(9) 2_767 . ?
O7 K2 K1 106.69(8) 2_767 . ?
O7 K2 V3 131.71(9) 2_767 2_777 ?
O7 K2 K3A 116.68(10) 2_767 2_778 ?
O7 K2 K3B 114.32(10) 2_767 2_778 ?
O7 K2 H10B 70.9 2_767 . ?
O7 K2 O12 150.62(11) 2_767 2_777 ?
O7 K2 O15 65.98(10) 2_767 2_777 ?
O10W K2 V1 83.91(9) . . ?
O10W K2 K1 34.68(8) . . ?
O10W K2 V3 132.95(8) . 2_777 ?
O10W K2 K3A 88.15(9) . 2_778 ?
O10W K2 K3B 100.22(9) . 2_778 ?
O10W K2 O7 87.41(11) . 2_767 ?
O10W K2 H10B 16.6 . . ?
O10W K2 O12 108.05(10) . 2_777 ?
O10W K2 O15 140.83(11) . 2_777 ?
O11W K2 V1 163.16(18) . . ?
O11W K2 K1 120.64(19) . . ?
O11W K2 V3 74.40(11) . 2_777 ?
O11W K2 K3A 35.14(15) . 2_778 ?
O11W K2 K3B 33.92(13) . 2_778 ?
O11W K2 O7 81.73(17) . 2_767 ?
O11W K2 O10W 90.04(19) . . ?
O11W K2 H10B 86.0 . . ?
O11W K2 O12 73.65(14) . 2_777 ?
O11W K2 O15 112.4(2) . 2_777 ?
O12 K2 V1 93.28(7) 2_777 . ?
O12 K2 K1 99.63(7) 2_777 . ?
O12 K2 V3 25.16(6) 2_777 2_777 ?
O12 K2 K3A 42.10(8) 2_777 2_778 ?
O12 K2 K3B 39.73(8) 2_777 2_778 ?
O12 K2 H10B 121.9 2_777 . ?
O14 K2 V1 91.66(11) 2_777 . ?
O14 K2 K1 134.19(11) 2_777 . ?
O14 K2 O2 91.13(13) 2_777 . ?
O14 K2 V3 28.47(7) 2_777 2_777 ?
O14 K2 K3A 79.36(10) 2_777 2_778 ?
O14 K2 K3B 68.51(10) 2_777 2_778 ?
O14 K2 O7 112.18(12) 2_777 2_767 ?
O14 K2 O10W 159.95(12) 2_777 . ?
O14 K2 H10B 173.4 2_777 . ?
O14 K2 O11W 88.68(18) 2_777 . ?
O14 K2 O12 52.54(9) 2_777 2_777 ?
O14 K2 O15 56.79(10) 2_777 2_777 ?
O15 K2 V1 81.50(8) 2_777 . ?
O15 K2 K1 124.80(8) 2_777 . ?
O15 K2 V3 85.23(7) 2_777 2_777 ?
O15 K2 K3A 128.79(9) 2_777 2_778 ?
O15 K2 K3B 116.47(8) 2_777 2_778 ?
O15 K2 H10B 129.1 2_777 . ?
O15 K2 O12 108.90(9) 2_777 2_777 ?
C9 N2 N1 107.3(4) . . ?
V1 O2 K2 137.4(3) . . ?
C1 C2 C3 121.3(4) . . ?
O3 C2 C1 121.1(4) . . ?
O3 C2 C3 117.2(4) . . ?
K1 O2WA H2WA 25.2 . . ?
K1 O2WA H2WB 120.6 . . ?
H2WA O2WA H2WB 107.7 . . ?
K3A O2WA K1 121.4(8) . . ?
K3A O2WA H2WA 103.0 . . ?
K3A O2WA H2WB 90.5 . . ?
K3A O2WA K3B 21.7(3) . . ?
K3B O2WA K1 103.6(5) . . ?
K3B O2WA H2WA 82.5 . . ?
K3B O2WA H2WB 90.2 . . ?
K1 O2WB H2WC 60.0 . . ?
K1 O2WB H2WD 163.1 . . ?
K1 O2WB K3A 99.3(8) . . ?
H2WC O2WB H2WD 107.7 . . ?
K3A O2WB H2WC 153.1 . . ?
K3A O2WB H2WD 88.3 . . ?
O11 V3 N5 80.17(14) . . ?
O11 V3 O14 144.07(18) . . ?
O12 V3 N5 144.64(17) . . ?
O12 V3 O11 96.18(15) . . ?
O12 V3 O14 90.66(15) . . ?
O13 V3 N5 106.46(18) . . ?
O13 V3 O11 105.57(17) . . ?
O13 V3 O12 108.36(19) . . ?
O13 V3 O14 105.6(2) . . ?
O14 V3 N5 74.19(14) . . ?
C2 O3 V1 127.1(3) . . ?
N4 N3 V2 114.9(3) . . ?
C14 N3 V2 130.2(3) . . ?
C14 N3 N4 114.8(3) . . ?
C2 C3 C21 120.7(4) . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 C21 121.4(4) . . ?
O1W K3A H1WA 12.4 . . ?
O1W K3A H2WA 50.5 . . ?
O1W K3A H2WB 76.6 . . ?
O1W K3A H2WD 89.3 . . ?
O1W K3A V3 78.28(12) . 1_556 ?
O1W K3A O5W 144.09(16) . 2_778 ?
O1W K3A H11A 147.1(3) . 2_778 ?
H1WA K3A H2WA 38.6 . . ?
H1WA K3A H2WB 67.6 . . ?
H1WA K3A H2WD 78.6 . . ?
H1WA K3A H11A 159.2 . 2_778 ?
O2WA K3A O1W 71.1(3) . . ?
O2WA K3A H1WA 59.4 . . ?
O2WA K3A H2WA 20.9 . . ?
O2WA K3A H2WB 23.2 . . ?
O2WA K3A V3 89.0(3) . 1_556 ?
O2WA K3A O3WA 120.6(3) . . ?
O2WA K3A O3WC 142.6(6) . . ?
O2WA K3A O5W 78.5(3) . 2_778 ?
O2WA K3A O11W 132.7(4) . 2_778 ?
O2WA K3A H11A 136.4(4) . 2_778 ?
O2WA K3A O12 69.7(3) . 1_556 ?
O2WA K3A O13 109.3(3) . 1_556 ?
H2WA K3A H2WB 35.4 . . ?
H2WA K3A H11A 156.2 . 2_778 ?
H2WB K3A H11A 121.4 . 2_778 ?
O2WB K3A O1W 76.0(4) . . ?
O2WB K3A H1WA 64.4 . . ?
O2WB K3A H2WD 17.1 . . ?
V3 K3A H1WA 83.1 1_556 . ?
V3 K3A H2WA 87.7 1_556 . ?
V3 K3A H2WB 67.7 1_556 . ?
V3 K3A H2WD 81.7 1_556 . ?
V3 K3A H11A 83.9(2) 1_556 2_778 ?
K3B K3A O1W 48.1(2) . . ?
K3B K3A H1WA 60.5 . . ?
K3B K3A O2WA 118.0(4) . . ?
K3B K3A H2WA 98.1 . . ?
K3B K3A H2WB 115.3 . . ?
K3B K3A O2WB 122.7(4) . . ?
K3B K3A H2WD 132.1 . . ?
K3B K3A V3 70.4(2) . 1_556 ?
K3B K3A O3WA 71.7(2) . . ?
K3B K3A O3WB 115.1(3) . . ?
K3B K3A O3WC 28.5(5) . . ?
K3B K3A O5W 161.6(3) . 2_778 ?
K3B K3A O11W 101.4(3) . 2_778 ?
K3B K3A H11A 99.8(4) . 2_778 ?
K3B K3A O12 95.1(2) . 1_556 ?
K3B K3A O13 46.0(2) . 1_556 ?
O3WA K3A O1W 86.14(17) . . ?
O3WA K3A H1WA 89.5 . . ?
O3WA K3A H2WA 110.4 . . ?
O3WA K3A H2WB 143.6 . . ?
O3WA K3A O2WB 122.4(3) . . ?
O3WA K3A H2WD 135.4 . . ?
O3WA K3A V3 139.82(16) . 1_556 ?
O3WA K3A O5W 93.41(17) . 2_778 ?
O3WA K3A H11A 90.1(2) . 2_778 ?
O3WA K3A O12 165.80(19) . 1_556 ?
O3WA K3A O13 113.34(17) . 1_556 ?
O3WB K3A O1W 125.1(2) . . ?
O3WB K3A H1WA 122.2 . . ?
O3WB K3A O2WA 108.0(3) . . ?
O3WB K3A H2WA 115.2 . . ?
O3WB K3A H2WB 124.2 . . ?
O3WB K3A O2WB 105.9(4) . . ?
O3WB K3A H2WD 107.1 . . ?
O3WB K3A V3 154.1(2) . 1_556 ?
O3WB K3A O3WA 45.6(2) . . ?
O3WB K3A O3WC 89.0(5) . . ?
O3WB K3A O5W 48.2(2) . 2_778 ?
O3WB K3A O11W 73.8(3) . 2_778 ?
O3WB K3A H11A 70.3(3) . 2_778 ?
O3WB K3A O12 144.5(3) . 1_556 ?
O3WB K3A O13 142.6(2) . 1_556 ?
O3WC K3A O1W 71.9(5) . . ?
O3WC K3A H1WA 83.2 . . ?
O3WC K3A H2WA 121.7 . . ?
O3WC K3A H2WB 143.9 . . ?
O3WC K3A O2WB 147.5(6) . . ?
O3WC K3A H2WD 160.3 . . ?
O3WC K3A V3 88.7(5) . 1_556 ?
O3WC K3A O3WA 51.1(5) . . ?
O3WC K3A O5W 133.1(5) . 2_778 ?
O3WC K3A O11W 83.5(5) . 2_778 ?
O3WC K3A H11A 80.4(5) . 2_778 ?
O3WC K3A O12 114.7(5) . 1_556 ?
O3WC K3A O13 62.2(5) . 1_556 ?
O5W K3A H1WA 132.0 2_778 . ?
O5W K3A H2WA 97.1 2_778 . ?
O5W K3A H2WB 83.0 2_778 . ?
O5W K3A H2WD 66.2 2_778 . ?
O5W K3A V3 120.54(12) 2_778 1_556 ?
O5W K3A H11A 68.7(3) 2_778 2_778 ?
O11W K3A O1W 147.5(2) 2_778 . ?
O11W K3A H1WA 158.9 2_778 . ?
O11W K3A H2WA 151.9 2_778 . ?
O11W K3A H2WB 116.8 2_778 . ?
O11W K3A O2WB 128.0(4) 2_778 . ?
O11W K3A H2WD 111.4 2_778 . ?
O11W K3A V3 80.27(16) 2_778 1_556 ?
O11W K3A O3WA 94.88(19) 2_778 . ?
O11W K3A O5W 68.4(2) 2_778 2_778 ?
O11W K3A H11A 4.81(7) 2_778 2_778 ?
O11W K3A O12 82.52(16) 2_778 1_556 ?
O11W K3A O13 79.3(2) 2_778 1_556 ?
O12 K3A O1W 88.64(14) 1_556 . ?
O12 K3A H1WA 88.2 1_556 . ?
O12 K3A H2WA 75.9 1_556 . ?
O12 K3A H2WB 46.6 1_556 . ?
O12 K3A O2WB 68.7(3) 1_556 . ?
O12 K3A H2WD 57.6 1_556 . ?
O12 K3A V3 25.98(7) 1_556 1_556 ?
O12 K3A O5W 98.54(14) 1_556 2_778 ?
O12 K3A H11A 87.2(2) 1_556 2_778 ?
O12 K3A O13 52.46(11) 1_556 1_556 ?
O13 K3A O1W 70.64(13) 1_556 . ?
O13 K3A H1WA 80.1 1_556 . ?
O13 K3A H2WA 100.7 1_556 . ?
O13 K3A H2WB 91.0 1_556 . ?
O13 K3A H2WD 106.7 1_556 . ?
O13 K3A V3 26.49(8) 1_556 1_556 ?
O13 K3A O5W 139.65(15) 1_556 2_778 ?
O13 K3A H11A 81.1(3) 1_556 2_778 ?
O1W K3B H1WA 18.4 . . ?
O1W K3B H1WB 17.9 . . ?
O1W K3B K2 134.08(15) . 2_778 ?
O1W K3B O2WA 74.2(2) . . ?
O1W K3B H2WA 56.3 . . ?
O1W K3B H2WB 78.6 . . ?
O1W K3B V3 91.03(14) . 1_556 ?
O1W K3B O9W 98.4(2) . 2_678 ?
O1W K3B H9WA 97.7(2) . 2_678 ?
O1W K3B O11W 164.7(2) . 2_778 ?
O1W K3B H11A 161.1(3) . 2_778 ?
O1W K3B O12 94.88(16) . 1_556 ?
H1WA K3B H1WB 32.5 . . ?
H1WA K3B H2WA 38.4 . . ?
H1WA K3B H2WB 63.2 . . ?
H1WA K3B H9WA 115.9 . 2_678 ?
H1WA K3B H11A 143.6 . 2_778 ?
H1WB K3B H2WA 70.5 . . ?
H1WB K3B H2WB 95.4 . . ?
H1WB K3B H9WA 88.4 . 2_678 ?
H1WB K3B H11A 171.4 . 2_778 ?
K2 K3B H1WA 123.9 2_778 . ?
K2 K3B H1WB 151.4 2_778 . ?
K2 K3B H2WA 90.8 2_778 . ?
K2 K3B H2WB 62.6 2_778 . ?
K2 K3B H9WA 98.40(18) 2_778 2_678 ?
K2 K3B H11A 32.88(15) 2_778 2_778 ?
O2WA K3B H1WA 56.5 . . ?
O2WA K3B H1WB 88.5 . . ?
O2WA K3B K2 74.87(19) . 2_778 ?
O2WA K3B H2WA 18.0 . . ?
O2WA K3B H2WB 17.5 . . ?
O2WA K3B V3 83.3(2) . 1_556 ?
O2WA K3B O9W 170.9(3) . 2_678 ?
O2WA K3B H9WA 157.9(3) . 2_678 ?
O2WA K3B O11W 93.2(3) . 2_778 ?
O2WA K3B H11A 87.2(3) . 2_778 ?
O2WA K3B O12 57.3(2) . 1_556 ?
H2WA K3B H2WB 28.5 . . ?
H2WA K3B H9WA 148.6 . 2_678 ?
H2WA K3B H11A 105.2 . 2_778 ?
H2WB K3B H9WA 142.0 . 2_678 ?
H2WB K3B H11A 82.6 . 2_778 ?
V3 K3B H1WA 93.1 1_556 . ?
V3 K3B H1WB 103.6 1_556 . ?
V3 K3B K2 52.23(5) 1_556 2_778 ?
V3 K3B H2WA 86.2 1_556 . ?
V3 K3B H2WB 66.1 1_556 . ?
V3 K3B H9WA 76.29(16) 1_556 2_678 ?
V3 K3B H11A 83.28(19) 1_556 2_778 ?
K3A K3B O1W 113.5(3) . . ?
K3A K3B H1WA 95.1 . . ?
K3A K3B H1WB 124.7 . . ?
K3A K3B K2 51.7(2) . 2_778 ?
K3A K3B O2WA 40.3(3) . . ?
K3A K3B H2WA 57.6 . . ?
K3A K3B H2WB 43.5 . . ?
K3A K3B V3 91.4(2) . 1_556 ?
K3A K3B O3WA 84.4(2) . . ?
K3A K3B O3WB 41.6(2) . . ?
K3A K3B O3WC 129.5(8) . . ?
K3A K3B O9W 147.9(3) . 2_678 ?
K3A K3B H9WA 146.8(3) . 2_678 ?
K3A K3B O11W 56.3(3) . 2_778 ?
K3A K3B H11A 49.0(3) . 2_778 ?
K3A K3B O12 63.6(2) . 1_556 ?
K3A K3B O13 115.1(3) . 1_556 ?
O3WA K3B O1W 102.9(2) . . ?
O3WA K3B H1WA 100.6 . . ?
O3WA K3B H1WB 89.7 . . ?
O3WA K3B K2 116.05(16) . 2_778 ?
O3WA K3B O2WA 101.7(3) . . ?
O3WA K3B H2WA 102.6 . . ?
O3WA K3B H2WB 117.7 . . ?
O3WA K3B V3 166.00(18) . 1_556 ?
O3WA K3B O9W 84.95(19) . 2_678 ?
O3WA K3B H9WA 100.1(2) . 2_678 ?
O3WA K3B O11W 88.05(18) . 2_778 ?
O3WA K3B H11A 83.9(2) . 2_778 ?
O3WA K3B O12 147.60(19) . 1_556 ?
O3WB K3B O1W 124.2(2) . . ?
O3WB K3B H1WA 109.8 . . ?
O3WB K3B H1WB 121.2 . . ?
O3WB K3B K2 76.29(16) . 2_778 ?
O3WB K3B O2WA 72.7(3) . . ?
O3WB K3B H2WA 84.5 . . ?
O3WB K3B H2WB 82.8 . . ?
O3WB K3B V3 127.44(19) . 1_556 ?
O3WB K3B O3WA 44.42(18) . . ?
O3WB K3B O9W 116.2(2) . 2_678 ?
O3WB K3B H9WA 126.8(2) . 2_678 ?
O3WB K3B O11W 57.6(2) . 2_778 ?
O3WB K3B H11A 50.3(3) . 2_778 ?
O3WB K3B O12 103.25(19) . 1_556 ?
O3WC K3B O1W 107.2(7) . . ?
O3WC K3B H1WA 121.8 . . ?
O3WC K3B H1WB 90.1 . . ?
O3WC K3B K2 113.6(7) . 2_778 ?
O3WC K3B O2WA 159.5(9) . . ?
O3WC K3B H2WA 153.4 . . ?
O3WC K3B H2WB 173.0 . . ?
O3WC K3B V3 116.9(8) . 1_556 ?
O3WC K3B O3WA 57.8(8) . . ?
O3WC K3B O3WB 90.7(8) . . ?
O3WC K3B O9W 27.5(8) . 2_678 ?
O3WC K3B H9WA 42.3(8) . 2_678 ?
O3WC K3B O11W 87.6(7) . 2_778 ?
O3WC K3B H11A 91.3(7) . 2_778 ?
O3WC K3B O12 140.9(8) . 1_556 ?
O3WC K3B O13 91.4(8) . 1_556 ?
O9W K3B H1WA 116.5 2_678 . ?
O9W K3B H1WB 85.3 2_678 . ?
O9W K3B K2 107.95(17) 2_678 2_778 ?
O9W K3B H2WA 154.5 2_678 . ?
O9W K3B H2WB 157.3 2_678 . ?
O9W K3B V3 91.68(15) 2_678 1_556 ?
O9W K3B H9WA 15.41(5) 2_678 2_678 ?
O9W K3B O11W 93.2(2) 2_678 2_778 ?
O9W K3B H11A 99.7(3) 2_678 2_778 ?
O9W K3B O12 119.26(18) 2_678 1_556 ?
H9WA K3B H11A 98.4 2_678 2_778 ?
O11W K3B H1WA 149.5 2_778 . ?
O11W K3B H1WB 177.4 2_778 . ?
O11W K3B K2 31.17(11) 2_778 2_778 ?
O11W K3B H2WA 111.2 2_778 . ?
O11W K3B H2WB 86.8 2_778 . ?
O11W K3B V3 78.55(14) 2_778 1_556 ?
O11W K3B H9WA 90.8(3) 2_778 2_678 ?
O11W K3B H11A 8.15(7) 2_778 2_778 ?
O11W K3B O12 70.58(14) 2_778 1_556 ?
O12 K3B H1WA 87.9 1_556 . ?
O12 K3B H1WB 112.0 1_556 . ?
O12 K3B K2 39.41(7) 1_556 2_778 ?
O12 K3B H2WA 65.4 1_556 . ?
O12 K3B H2WB 39.9 1_556 . ?
O12 K3B V3 28.92(6) 1_556 1_556 ?
O12 K3B H9WA 104.14(18) 1_556 2_678 ?
O12 K3B H11A 71.63(17) 1_556 2_778 ?
O13 K3B O1W 92.08(17) 1_556 . ?
O13 K3B H1WA 101.9 1_556 . ?
O13 K3B H1WB 97.7 1_556 . ?
O13 K3B K2 67.33(11) 1_556 2_778 ?
O13 K3B O2WA 109.1(3) 1_556 . ?
O13 K3B H2WA 108.7 1_556 . ?
O13 K3B H2WB 92.2 1_556 . ?
O13 K3B V3 26.54(9) 1_556 1_556 ?
O13 K3B O3WA 148.4(2) 1_556 . ?
O13 K3B O3WB 141.1(2) 1_556 . ?
O13 K3B O9W 65.28(17) 1_556 2_678 ?
O13 K3B H9WA 49.88(17) 1_556 2_678 ?
O13 K3B O11W 83.62(19) 1_556 2_778 ?
O13 K3B H11A 90.8(2) 1_556 2_778 ?
O13 K3B O12 55.20(12) 1_556 1_556 ?
K3B O3WA K3A 23.93(11) . . ?
K3A O3WB K3B 23.24(14) . . ?
K3B O3WC K3A 22.0(4) . . ?
K3B O3WC O9W 130.4(13) . 2_678 ?
O9W O3WC K3A 145.9(10) 2_678 . ?
V1 O4 K1 102.88(13) . . ?
C9 O4 V1 118.6(3) . . ?
C9 O4 K1 136.6(3) . . ?
N3 N4 K1 123.1(2) . 1_554 ?
C16 N4 K1 111.2(3) . 1_554 ?
C16 N4 N3 108.9(4) . . ?
C3 C4 C5 122.4(4) . . ?
O11 C4 C3 120.4(4) . . ?
O11 C4 C5 117.1(4) . . ?
H4WA O4W H4WB 107.7 . . ?
C4 C5 C14 120.4(4) . . ?
C6 C5 C4 117.2(4) . . ?
C6 C5 C14 122.4(4) . . ?
N6 N5 V3 114.8(3) . . ?
C21 N5 V3 128.7(3) . . ?
C21 N5 N6 116.3(4) . . ?
C10 O5 K1 118.8(3) . . ?
C13 O5 K1 132.9(3) . . ?
C13 O5 C10 106.5(4) . . ?
K3A O5W H5WA 21.9 2_778 . ?
K3A O5W H5WB 114.7 2_778 . ?
H5WA O5W H5WB 107.7 . . ?
C23 N6 N5 108.2(4) . . ?
C5 C6 C1 121.7(4) . . ?
O8 C6 C1 117.6(3) . . ?
O8 C6 C5 120.5(4) . . ?
H6WA O6W H6WB 107.7 . . ?
V2 O7 K2 147.7(2) . 2_767 ?
N1 C7 C1 118.8(4) . . ?
N1 C7 C8 120.6(4) . . ?
C1 C7 C8 120.3(4) . . ?
H7WA O7W H7WB 107.7 . . ?
C6 O8 V2 131.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8WA O8W H8WB 107.7 . . ?
N2 C9 O4 124.3(4) . . ?
N2 C9 C10 120.9(4) . . ?
O4 C9 C10 114.8(4) . . ?
K3B O9W H9WA 50.5 2_678 . ?
K3B O9W H9WB 111.5 2_678 . ?
O3WC O9W K3B 22.0(6) 2_678 2_678 ?
O3WC O9W H9WA 71.5 2_678 . ?
O3WC O9W H9WB 102.9 2_678 . ?
H9WA O9W H9WB 133.6 . . ?
C16 O9 V2 116.5(3) . . ?
O5 C10 C9 114.0(4) . . ?
C11 C10 O5 111.6(4) . . ?
C11 C10 C9 134.3(5) . . ?
K1 O10W H10A 17.6 . . ?
K1 O10W H10B 123.7 . . ?
K2 O10W K1 112.21(13) . . ?
K2 O10W H10A 110.9 . . ?
K2 O10W H10B 97.1 . . ?
H10A O10W H10B 107.7 . . ?
C10 C11 H11 128.1 . . ?
C10 C11 C12 103.8(5) . . ?
C12 C11 H11 128.1 . . ?
C17 O10 K1 108.4(2) . 1_554 ?
C17 O10 C20 105.8(4) . . ?
C20 O10 K1 121.8(3) . 1_554 ?
C11 C12 H12 125.9 . . ?
C13 C12 C11 108.1(5) . . ?
C13 C12 H12 125.9 . . ?
C4 O11 V3 130.9(3) . . ?
K2 O11W K3B 114.9(2) . 2_778 ?
K2 O11W H11A 115.2 . . ?
K2 O11W H11B 109.0 . . ?
K3A O11W K2 105.9(2) 2_778 . ?
K3A O11W K3B 22.24(11) 2_778 2_778 ?
K3A O11W H11A 9.4 2_778 . ?
K3A O11W H11B 113.7 2_778 . ?
K3B O11W H11A 21.0 2_778 . ?
K3B O11W H11B 124.1 2_778 . ?
H11A O11W H11B 107.7 . . ?
O5 C13 H13 125.0 . . ?
C12 C13 O5 109.9(5) . . ?
C12 C13 H13 125.0 . . ?
K2 O12 K3B 100.87(11) 2_777 1_554 ?
V3 O12 K2 102.52(14) . 2_777 ?
V3 O12 K3A 106.41(17) . 1_554 ?
V3 O12 K3B 86.05(15) . 1_554 ?
K3A O12 K2 90.12(11) 1_554 2_777 ?
K3A O12 K3B 21.32(9) 1_554 1_554 ?
V3 O13 K3A 92.74(16) . 1_554 ?
V3 O13 K3B 109.44(19) . 1_554 ?
K3B O13 K3A 18.91(10) 1_554 1_554 ?
N3 C14 C5 119.4(4) . . ?
N3 C14 C15 119.2(4) . . ?
C5 C14 C15 121.3(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
V3 O14 K2 110.97(15) . 2_777 ?
C23 O14 K2 127.8(3) . 2_777 ?
C23 O14 V3 118.8(3) . . ?
N4 C16 O9 124.0(4) . . ?
N4 C16 C17 119.0(4) . . ?
O9 C16 C17 117.0(4) . . ?
C24 O15 K2 114.7(3) . 2_777 ?
C27 O15 K2 128.8(3) . 2_777 ?
C27 O15 C24 105.8(4) . . ?
O10 C17 C16 117.9(4) . . ?
O10 C17 C18 110.7(4) . . ?
C18 C17 C16 131.3(5) . . ?
C17 C18 H18 127.2 . . ?
C17 C18 C19 105.7(5) . . ?
C19 C18 H18 127.2 . . ?
C18 C19 H19 126.6 . . ?
C20 C19 C18 106.9(4) . . ?
C20 C19 H19 126.6 . . ?
O10 C20 H20 124.5 . . ?
C19 C20 O10 111.0(4) . . ?
C19 C20 H20 124.5 . . ?
C3 C21 C22 121.6(4) . . ?
N5 C21 C3 119.0(4) . . ?
N5 C21 C22 119.4(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 O14 124.0(4) . . ?
N6 C23 C24 119.3(4) . . ?
O14 C23 C24 116.7(4) . . ?
O15 C24 C23 114.9(4) . . ?
C25 C24 O15 110.6(4) . . ?
C25 C24 C23 134.4(4) . . ?
C24 C25 H25 126.9 . . ?
C24 C25 C26 106.3(4) . . ?
C26 C25 H25 126.9 . . ?
C25 C26 H26 126.6 . . ?
C27 C26 C25 106.9(4) . . ?
C27 C26 H26 126.6 . . ?
O15 C27 H27 124.8 . . ?
C26 C27 O15 110.4(4) . . ?
C26 C27 H27 124.8 . . ?

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
O1W H1WA O2WA 0.85 2.42 3.233(17) 160.5 .
O2WA H2WA O1W 0.85 2.54 3.233(16) 139.6 .
O2WB H2WC O10W 0.85 2.44 3.28(2) 169.9 .
O4W H4WA O1M 0.85 1.86 2.615(8) 146.4 .
O5W H5WA O11W 0.85 2.58 3.348(12) 150.6 .
O5W H5WB O10W 0.85 1.98 2.775(6) 155.7 .
O6W H6WA O3WA 0.85 1.96 2.801(8) 169.1 .
O6W H6WA O3WB 0.85 2.05 2.656(8) 127.9 .

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
V1 N1 N2 C9 -1.1(4) . . . . ?
V1 N1 C7 C1 4.5(5) . . . . ?
V1 N1 C7 C8 -170.2(3) . . . . ?
V1 O4 C9 N2 -0.6(5) . . . . ?
V1 O4 C9 C10 -178.5(3) . . . . ?
K1 O4 C9 N2 -161.9(3) . . . . ?
K1 O4 C9 C10 20.2(6) . . . . ?
K1 N4 C16 O9 -142.6(4) 1_554 . . . ?
K1 N4 C16 C17 36.5(5) 1_554 . . . ?
K1 O5 C10 C9 -14.6(5) . . . . ?
K1 O5 C10 C11 166.3(3) . . . . ?
K1 O5 C13 C12 -164.7(3) . . . . ?
K1 O10 C17 C16 -44.4(4) 1_554 . . . ?
K1 O10 C17 C18 132.1(3) 1_554 . . . ?
K1 O10 C20 C19 -124.1(4) 1_554 . . . ?
N1 V1 O1 K1 93.6(3) . . . . ?
N1 V1 O2 K2 -176.5(3) . . . . ?
N1 V1 O3 C2 -52.5(3) . . . . ?
N1 N2 C9 O4 1.1(5) . . . . ?
N1 N2 C9 C10 178.9(4) . . . . ?
O1 V1 O2 K2 -3.4(3) . . . . ?
O1 V1 O3 C2 159.3(4) . . . . ?
C1 C2 O3 V1 46.6(6) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C1 C2 C3 C21 178.9(4) . . . . ?
C1 C6 O8 V2 142.0(3) . . . . ?
O1W K3A K3B K2 128.58(19) . . . 2_778 ?
O1W K3A K3B O2WA 13.9(5) . . . . ?
O1W K3A K3B V3 91.7(2) . . . 1_556 ?
O1W K3A K3B O3WA -101.7(3) . . . . ?
O1W K3A K3B O3WB -115.7(3) . . . . ?
O1W K3A K3B O3WC -140.9(10) . . . . ?
O1W K3A K3B O9W -172.8(7) . . . 2_678 ?
O1W K3A K3B O11W 167.0(2) . . . 2_778 ?
O1W K3A K3B O12 83.6(2) . . . 1_556 ?
O1W K3A K3B O13 104.3(3) . . . 1_556 ?
O1W K3B O3WC K3A -142.7(9) . . . . ?
O1W K3B O3WC O9W 74.7(14) . . . 2_678 ?
V2 N3 N4 K1 128.9(2) . . . 1_554 ?
V2 N3 N4 C16 -4.0(4) . . . . ?
V2 N3 C14 C5 -8.9(6) . . . . ?
V2 N3 C14 C15 168.4(3) . . . . ?
V2 O9 C16 N4 10.5(6) . . . . ?
V2 O9 C16 C17 -168.6(3) . . . . ?
K2 K3B O3WC K3A 58.9(6) 2_778 . . . ?
K2 K3B O3WC O9W -83.7(14) 2_778 . . 2_678 ?
K2 O14 C23 N6 -161.7(4) 2_777 . . . ?
K2 O14 C23 C24 15.2(7) 2_777 . . . ?
K2 O15 C24 C23 -30.1(5) 2_777 . . . ?
K2 O15 C24 C25 148.3(3) 2_777 . . . ?
K2 O15 C27 C26 -142.6(3) 2_777 . . . ?
N2 N1 C7 C1 178.6(3) . . . . ?
N2 N1 C7 C8 3.8(5) . . . . ?
N2 C9 C10 O5 -177.4(4) . . . . ?
N2 C9 C10 C11 1.5(8) . . . . ?
O2 V1 O1 K1 -73.52(19) . . . . ?
O2 V1 O3 C2 46.9(4) . . . . ?
C2 C1 C6 C5 -6.2(6) . . . . ?
C2 C1 C6 O8 168.9(4) . . . . ?
C2 C1 C7 N1 -28.4(6) . . . . ?
C2 C1 C7 C8 146.3(4) . . . . ?
C2 C3 C4 C5 -8.3(7) . . . . ?
C2 C3 C4 O11 174.5(4) . . . . ?
C2 C3 C21 N5 -153.3(4) . . . . ?
C2 C3 C21 C22 28.8(7) . . . . ?
O2WA K3A K3B O1W -13.9(5) . . . . ?
O2WA K3A K3B K2 114.7(4) . . . 2_778 ?
O2WA K3A K3B V3 77.8(4) . . . 1_556 ?
O2WA K3A K3B O3WA -115.6(4) . . . . ?
O2WA K3A K3B O3WB -129.6(5) . . . . ?
O2WA K3A K3B O3WC -154.8(10) . . . . ?
O2WA K3A K3B O9W 173.3(5) . . . 2_678 ?
O2WA K3A K3B O11W 153.0(5) . . . 2_778 ?
O2WA K3A K3B O12 69.7(4) . . . 1_556 ?
O2WA K3A K3B O13 90.4(4) . . . 1_556 ?
O2WA K3B O3WC K3A -51.8(18) . . . . ?
O2WA K3B O3WC O9W 165.6(11) . . . 2_678 ?
O2WB K3A K3B O1W -15.7(5) . . . . ?
O2WB K3A K3B K2 112.9(4) . . . 2_778 ?
O2WB K3A K3B V3 76.1(4) . . . 1_556 ?
O2WB K3A K3B O3WA -117.3(4) . . . . ?
O2WB K3A K3B O3WB -131.3(5) . . . . ?
O2WB K3A K3B O3WC -156.6(10) . . . . ?
O2WB K3A K3B O9W 171.5(5) . . . 2_678 ?
O2WB K3A K3B O11W 151.3(4) . . . 2_778 ?
O2WB K3A K3B O12 67.9(4) . . . 1_556 ?
O2WB K3A K3B O13 88.6(4) . . . 1_556 ?
V3 K3A K3B O1W -91.7(2) 1_556 . . . ?
V3 K3A K3B K2 36.84(17) 1_556 . . 2_778 ?
V3 K3A K3B O2WA -77.8(4) 1_556 . . . ?
V3 K3A K3B O3WA 166.61(17) 1_556 . . . ?
V3 K3A K3B O3WB 152.6(3) 1_556 . . . ?
V3 K3A K3B O3WC 127.4(10) 1_556 . . . ?
V3 K3A K3B O9W 95.5(5) 1_556 . . 2_678 ?
V3 K3A K3B O11W 75.21(17) 1_556 . . 2_778 ?
V3 K3A K3B O12 -8.16(12) 1_556 . . 1_556 ?
V3 K3A K3B O13 12.53(15) 1_556 . . 1_556 ?
V3 K3B O3WC K3A 117.0(9) 1_556 . . . ?
V3 K3B O3WC O9W -25.6(16) 1_556 . . 2_678 ?
V3 N5 N6 C23 1.6(5) . . . . ?
V3 N5 C21 C3 -6.9(6) . . . . ?
V3 N5 C21 C22 171.1(4) . . . . ?
V3 O14 C23 N6 -1.2(7) . . . . ?
V3 O14 C23 C24 175.7(3) . . . . ?
O3 V1 O1 K1 174.69(14) . . . . ?
O3 V1 O2 K2 99.8(3) . . . . ?
O3 C2 C3 C4 -175.0(4) . . . . ?
O3 C2 C3 C21 5.0(6) . . . . ?
N3 V2 O7 K2 -30.7(5) . . . 2_767 ?
N3 V2 O8 C6 41.5(4) . . . . ?
N3 N4 C16 O9 -3.9(6) . . . . ?
N3 N4 C16 C17 175.3(4) . . . . ?
C3 C2 O3 V1 -139.5(3) . . . . ?
C3 C4 C5 C6 10.0(6) . . . . ?
C3 C4 C5 C14 -169.7(4) . . . . ?
C3 C4 O11 V3 -43.6(6) . . . . ?
K3A K3B O3WC O9W -142.6(10) . . . 2_678 ?
O3WA K3A K3B O1W 101.7(3) . . . . ?
O3WA K3A K3B K2 -129.77(19) . . . 2_778 ?
O3WA K3A K3B O2WA 115.6(4) . . . . ?
O3WA K3A K3B V3 -166.61(17) . . . 1_556 ?
O3WA K3A K3B O3WB -14.0(3) . . . . ?
O3WA K3A K3B O3WC -39.2(10) . . . . ?
O3WA K3A K3B O9W -71.2(5) . . . 2_678 ?
O3WA K3A K3B O11W -91.4(2) . . . 2_778 ?
O3WA K3A K3B O12 -174.77(17) . . . 1_556 ?
O3WA K3A K3B O13 -154.1(3) . . . 1_556 ?
O3WA K3B O3WC K3A -48.1(10) . . . . ?
O3WA K3B O3WC O9W 169.3(17) . . . 2_678 ?
O3WB K3A K3B O1W 115.7(3) . . . . ?
O3WB K3A K3B K2 -115.7(3) . . . 2_778 ?
O3WB K3A K3B O2WA 129.6(5) . . . . ?
O3WB K3A K3B V3 -152.6(3) . . . 1_556 ?
O3WB K3A K3B O3WA 14.0(3) . . . . ?
O3WB K3A K3B O3WC -25.2(11) . . . . ?
O3WB K3A K3B O9W -57.1(6) . . . 2_678 ?
O3WB K3A K3B O11W -77.4(3) . . . 2_778 ?
O3WB K3A K3B O12 -160.7(3) . . . 1_556 ?
O3WB K3A K3B O13 -140.0(3) . . . 1_556 ?
O3WB K3B O3WC K3A -16.4(7) . . . . ?
O3WB K3B O3WC O9W -159.1(13) . . . 2_678 ?
O3WC K3A K3B O1W 140.9(10) . . . . ?
O3WC K3A K3B K2 -90.5(10) . . . 2_778 ?
O3WC K3A K3B O2WA 154.8(10) . . . . ?
O3WC K3A K3B V3 -127.4(10) . . . 1_556 ?
O3WC K3A K3B O3WA 39.2(10) . . . . ?
O3WC K3A K3B O3WB 25.2(11) . . . . ?
O3WC K3A K3B O9W -31.9(10) . . . 2_678 ?
O3WC K3A K3B O11W -52.1(10) . . . 2_778 ?
O3WC K3A K3B O12 -135.5(10) . . . 1_556 ?
O3WC K3A K3B O13 -114.8(10) . . . 1_556 ?
O4 V1 O1 K1 34.68(15) . . . . ?
O4 V1 O2 K2 -99.3(3) . . . . ?
O4 V1 O3 C2 -104.3(4) . . . . ?
O4 C9 C10 O5 0.6(5) . . . . ?
O4 C9 C10 C11 179.5(5) . . . . ?
N4 N3 C14 C5 174.1(3) . . . . ?
N4 N3 C14 C15 -8.6(5) . . . . ?
N4 C16 C17 O10 5.9(6) . . . . ?
N4 C16 C17 C18 -169.8(5) . . . . ?
C4 C3 C21 N5 26.7(7) . . . . ?
C4 C3 C21 C22 -151.2(5) . . . . ?
C4 C5 C6 C1 -2.6(6) . . . . ?
C4 C5 C6 O8 -177.5(4) . . . . ?
C4 C5 C14 N3 -159.9(4) . . . . ?
C4 C5 C14 C15 22.8(6) . . . . ?
C5 C4 O11 V3 139.0(3) . . . . ?
C5 C6 O8 V2 -42.8(6) . . . . ?
N5 V3 O11 C4 47.7(4) . . . . ?
N5 V3 O12 K2 -77.3(3) . . . 2_777 ?
N5 V3 O12 K3A -171.1(2) . . . 1_554 ?
N5 V3 O12 K3B -177.5(2) . . . 1_554 ?
N5 V3 O13 K3A 175.05(12) . . . 1_554 ?
N5 V3 O13 K3B -175.88(16) . . . 1_554 ?
N5 N6 C23 O14 -0.4(7) . . . . ?
N5 N6 C23 C24 -177.2(4) . . . . ?
O5 C10 C11 C12 1.0(5) . . . . ?
O5W K3A K3B O1W 138.6(7) 2_778 . . . ?
O5W K3A K3B K2 -92.8(8) 2_778 . . 2_778 ?
O5W K3A K3B O2WA 152.6(10) 2_778 . . . ?
O5W K3A K3B V3 -129.6(8) 2_778 . . 1_556 ?
O5W K3A K3B O3WA 37.0(8) 2_778 . . . ?
O5W K3A K3B O3WB 23.0(7) 2_778 . . . ?
O5W K3A K3B O3WC -2.3(14) 2_778 . . . ?
O5W K3A K3B O9W -34.2(12) 2_778 . . 2_678 ?
O5W K3A K3B O11W -54.4(8) 2_778 . . 2_778 ?
O5W K3A K3B O12 -137.8(9) 2_778 . . 1_556 ?
O5W K3A K3B O13 -117.1(8) 2_778 . . 1_556 ?
N6 N5 C21 C3 179.2(4) . . . . ?
N6 N5 C21 C22 -2.9(6) . . . . ?
N6 C23 C24 O15 -170.0(4) . . . . ?
N6 C23 C24 C25 12.0(9) . . . . ?
C6 C1 C2 O3 -178.2(4) . . . . ?
C6 C1 C2 C3 8.2(6) . . . . ?
C6 C1 C7 N1 156.1(4) . . . . ?
C6 C1 C7 C8 -29.1(6) . . . . ?
C6 C5 C14 N3 20.4(6) . . . . ?
C6 C5 C14 C15 -156.9(4) . . . . ?
O6 V2 O7 K2 138.9(4) . . . 2_767 ?
O6 V2 O8 C6 -61.7(4) . . . . ?
O7 V2 O8 C6 -174.2(4) . . . . ?
C7 N1 N2 C9 -175.9(4) . . . . ?
C7 C1 C2 O3 6.2(6) . . . . ?
C7 C1 C2 C3 -167.5(4) . . . . ?
C7 C1 C6 C5 169.3(4) . . . . ?
C7 C1 C6 O8 -15.6(6) . . . . ?
O8 V2 O7 K2 -112.6(4) . . . 2_767 ?
C9 C10 C11 C12 -177.9(5) . . . . ?
O9W K3B O3WC K3A 142.6(10) 2_678 . . . ?
O9 V2 O7 K2 33.9(4) . . . 2_767 ?
O9 V2 O8 C6 87.2(4) . . . . ?
O9 C16 C17 O10 -174.9(4) . . . . ?
O9 C16 C17 C18 9.3(7) . . . . ?
C10 O5 C13 C12 -1.2(6) . . . . ?
C10 C11 C12 C13 -1.7(6) . . . . ?
C11 C12 C13 O5 1.8(6) . . . . ?
O10 C17 C18 C19 0.0(5) . . . . ?
O11 V3 O12 K2 -158.97(14) . . . 2_777 ?
O11 V3 O12 K3A 107.15(16) . . . 1_554 ?
O11 V3 O12 K3B 100.76(14) . . . 1_554 ?
O11 V3 O13 K3A -100.83(13) . . . 1_554 ?
O11 V3 O13 K3B -91.77(18) . . . 1_554 ?
O11 C4 C5 C6 -172.6(4) . . . . ?
O11 C4 C5 C14 7.7(6) . . . . ?
O11W K3A K3B O1W -167.0(2) 2_778 . . . ?
O11W K3A K3B K2 -38.38(15) 2_778 . . 2_778 ?
O11W K3A K3B O2WA -153.0(5) 2_778 . . . ?
O11W K3A K3B V3 -75.21(17) 2_778 . . 1_556 ?
O11W K3A K3B O3WA 91.4(2) 2_778 . . . ?
O11W K3A K3B O3WB 77.4(3) 2_778 . . . ?
O11W K3A K3B O3WC 52.1(10) 2_778 . . . ?
O11W K3A K3B O9W 20.2(6) 2_778 . . 2_678 ?
O11W K3A K3B O12 -83.37(18) 2_778 . . 1_556 ?
O11W K3A K3B O13 -62.7(3) 2_778 . . 1_556 ?
O11W K3B O3WC K3A 41.1(7) 2_778 . . . ?
O11W K3B O3WC O9W -101.5(13) 2_778 . . 2_678 ?
C13 O5 C10 C9 179.2(4) . . . . ?
C13 O5 C10 C11 0.0(5) . . . . ?
O12 V3 O11 C4 -167.8(4) . . . . ?
O12 V3 O13 K3A 1.30(17) . . . 1_554 ?
O12 V3 O13 K3B 10.4(2) . . . 1_554 ?
O12 K3A K3B O1W -83.6(2) 1_556 . . . ?
O12 K3A K3B K2 45.00(13) 1_556 . . 2_778 ?
O12 K3A K3B O2WA -69.7(4) 1_556 . . . ?
O12 K3A K3B V3 8.16(12) 1_556 . . 1_556 ?
O12 K3A K3B O3WA 174.77(17) 1_556 . . . ?
O12 K3A K3B O3WB 160.7(3) 1_556 . . . ?
O12 K3A K3B O3WC 135.5(10) 1_556 . . . ?
O12 K3A K3B O9W 103.6(5) 1_556 . . 2_678 ?
O12 K3A K3B O11W 83.37(18) 1_556 . . 2_778 ?
O12 K3A K3B O13 20.7(2) 1_556 . . 1_556 ?
O12 K3B O3WC K3A 95.8(12) 1_556 . . . ?
O12 K3B O3WC O9W -47(2) 1_556 . . 2_678 ?
O13 V3 O11 C4 -56.8(4) . . . . ?
O13 V3 O12 K2 92.34(17) . . . 2_777 ?
O13 V3 O12 K3A -1.5(2) . . . 1_554 ?
O13 V3 O12 K3B -7.93(17) . . . 1_554 ?
O13 K3A K3B O1W -104.3(3) 1_556 . . . ?
O13 K3A K3B K2 24.3(3) 1_556 . . 2_778 ?
O13 K3A K3B O2WA -90.4(4) 1_556 . . . ?
O13 K3A K3B V3 -12.53(15) 1_556 . . 1_556 ?
O13 K3A K3B O3WA 154.1(3) 1_556 . . . ?
O13 K3A K3B O3WB 140.0(3) 1_556 . . . ?
O13 K3A K3B O3WC 114.8(10) 1_556 . . . ?
O13 K3A K3B O9W 82.9(5) 1_556 . . 2_678 ?
O13 K3A K3B O11W 62.7(3) 1_556 . . 2_778 ?
O13 K3A K3B O12 -20.7(2) 1_556 . . 1_556 ?
O13 K3B O3WC K3A 124.7(7) 1_556 . . . ?
O13 K3B O3WC O9W -17.9(13) 1_556 . . 2_678 ?
C14 N3 N4 K1 -53.7(4) . . . 1_554 ?
C14 N3 N4 C16 173.5(4) . . . . ?
C14 C5 C6 C1 177.2(4) . . . . ?
C14 C5 C6 O8 2.2(6) . . . . ?
O14 V3 O11 C4 92.4(5) . . . . ?
O14 V3 O12 K2 -14.31(17) . . . 2_777 ?
O14 V3 O12 K3A -108.19(18) . . . 1_554 ?
O14 V3 O12 K3B -114.58(16) . . . 1_554 ?
O14 V3 O13 K3A 97.33(14) . . . 1_554 ?
O14 V3 O13 K3B 106.40(19) . . . 1_554 ?
O14 C23 C24 O15 13.0(7) . . . . ?
O14 C23 C24 C25 -165.0(6) . . . . ?
C16 C17 C18 C19 176.0(5) . . . . ?
O15 C24 C25 C26 0.2(6) . . . . ?
C17 O10 C20 C19 0.0(5) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 C19 C20 O10 0.0(6) . . . . ?
C20 O10 C17 C16 -176.6(4) . . . . ?
C20 O10 C17 C18 0.0(5) . . . . ?
C21 C3 C4 C5 171.7(4) . . . . ?
C21 C3 C4 O11 -5.6(7) . . . . ?
C21 N5 N6 C23 176.4(4) . . . . ?
C23 C24 C25 C26 178.2(5) . . . . ?
C24 O15 C27 C26 -0.9(5) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C26 C27 O15 1.0(6) . . . . ?
C27 O15 C24 C23 -178.0(4) . . . . ?
C27 O15 C24 C25 0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound13a
_database_code_depnum_ccdc_archive 'CCDC 1956567'
loop_
_audit_author_name
_audit_author_address
'Fernando Avecilla'
;University of Coruna
Spain
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H27 Cs2.5 N6 O14 V3, Cs0.5 H4 O2, 3(H2 O)'
_chemical_formula_sum            'C33 H38 Cs3 N6 O19 V3'
_chemical_formula_weight         1374.24

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'
V V 0.3005 0.5294 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  -C2yc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.6152(5)
_cell_length_b                   22.3867(7)
_cell_length_c                   24.7720(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0890(10)
_cell_angle_gamma                90.00
_cell_volume                     9174.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    110370
_cell_measurement_theta_min      4.925
_cell_measurement_theta_max      47.942

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5312
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5104
_exptl_absorpt_correction_T_max  0.6465
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            108366
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         26.44
_reflns_number_total             9387
_reflns_number_gt                7623
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    
'XS V2015/1 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_structure_refinement  
'XL V2015/4 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0461P)²+23.6807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9387
_refine_ls_number_parameters     593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.772218(18) -0.047141(15) -0.072327(12) 0.03327(9) Uani 1 1 d . . .
V1 V 0.63026(4) -0.32376(3) 0.11986(3) 0.02145(17) Uani 1 1 d . . .
O1 O 0.58620(19) -0.38348(14) 0.08401(13) 0.0274(7) Uani 1 1 d . . .
O1W O 0.7674(2) 0.00634(16) 0.31073(15) 0.0302(8) Uani 1 1 d . . .
H1WA H 0.813(4) 0.010(3) 0.307(2) 0.039(17) Uiso 1 1 d . . .
H1WB H 0.737(4) 0.003(3) 0.279(3) 0.046(18) Uiso 1 1 d . . .
N1 N 0.6070(2) -0.24595(17) 0.16040(14) 0.0218(8) Uani 1 1 d . . .
C1 C 0.6058(3) -0.2160(2) 0.04790(17) 0.0210(9) Uani 1 1 d . . .
Cs2 Cs 0.5000 0.00169(2) 0.2500 0.03807(12) Uani 1 2 d S . .
V2 V 0.58202(4) -0.14763(3) -0.14024(3) 0.02050(17) Uani 1 1 d . . .
O2 O 0.72621(18) -0.32880(14) 0.13185(12) 0.0260(7) Uani 1 1 d . . .
O2W O 0.9603(3) -0.02715(19) 0.06825(18) 0.0501(10) Uani 1 1 d G . .
H2WA H 0.9934 -0.0505 0.0607 0.075 Uiso 1 1 d G . .
H2WB H 0.9490 0.0018 0.0446 0.075 Uiso 1 1 d G . .
N2 N 0.5986(2) -0.25553(18) 0.21432(14) 0.0244(8) Uani 1 1 d . . .
C2 C 0.6029(2) -0.17288(19) 0.08915(17) 0.0188(9) Uani 1 1 d . . .
Cs3 Cs 0.683291(16) 0.138332(13) 0.239415(11) 0.02300(8) Uani 1 1 d . . .
V3 V 0.68040(5) -0.00262(3) 0.13937(3) 0.02100(17) Uani 1 1 d . . .
O3 O 0.59284(18) -0.27276(13) 0.05522(12) 0.0220(7) Uani 1 1 d . . .
O3W O 0.7058(3) 0.0963(3) -0.04911(18) 0.0869(19) Uani 1 1 d . . .
H3WA H 0.7096 0.1338 -0.0435 0.130 Uiso 1 1 d R . .
H3WB H 0.6578 0.0888 -0.0710 0.130 Uiso 1 1 d R . .
N3 N 0.6198(2) -0.23167(16) -0.09545(14) 0.0193(8) Uani 1 1 d . . .
C3 C 0.6121(3) -0.1121(2) 0.07678(17) 0.0223(9) Uani 1 1 d . . .
Cs4 Cs 1.0000 -0.05710(2) 0.2500 0.03365(11) Uani 1 2 d S . .
O4 O 0.62044(19) -0.35204(14) 0.19238(12) 0.0259(7) Uani 1 1 d . . .
O4W O 0.3548(2) -0.06952(19) 0.16896(16) 0.0500(10) Uani 1 1 d . . .
H4W H 0.3416 -0.0812 0.1410 0.075 Uiso 1 1 d R . .
N4 N 0.6368(2) -0.27747(16) -0.12885(14) 0.0207(8) Uani 1 1 d . . .
C4 C 0.6133(2) -0.09351(19) 0.02272(17) 0.0195(9) Uani 1 1 d . . .
O5 O 0.48602(19) -0.14087(16) -0.15343(13) 0.0330(8) Uani 1 1 d . . .
N5 N 0.6332(2) 0.00953(16) 0.04767(14) 0.0206(8) Uani 1 1 d . . .
C5 C 0.6180(2) -0.1379(2) -0.01699(17) 0.0198(9) Uani 1 1 d . . .
O5W O 0.8851(2) -0.09391(16) 0.12449(14) 0.0384(9) Uani 1 1 d . . .
H5WA H 0.8804 -0.1292 0.1357 0.058 Uiso 1 1 d R . .
H5WB H 0.8535 -0.0715 0.1348 0.058 Uiso 1 1 d R . .
O6W O 0.9326(2) 0.02284(15) 0.32667(14) 0.0320(8) Uani 1 1 d . . .
H6WA H 0.9528 0.0114 0.3615 0.048 Uiso 1 1 d R . .
H6WB H 0.9231 0.0541 0.3257 0.048 Uiso 1 1 d R . .
O6 O 0.6131(2) -0.09107(14) -0.16980(12) 0.0269(7) Uani 1 1 d . . .
N6 N 0.6245(2) 0.06966(16) 0.02910(14) 0.0207(8) Uani 1 1 d . . .
C6 C 0.6181(3) -0.19916(19) -0.00394(16) 0.0191(9) Uani 1 1 d . . .
O7 O 0.63158(17) -0.11940(13) -0.06334(11) 0.0204(6) Uani 1 1 d . . .
C7 C 0.5894(3) -0.1911(2) 0.14159(17) 0.0212(9) Uani 1 1 d . . .
O7W O 0.9511(3) 0.0743(2) -0.00357(19) 0.0733(15) Uani 1 1 d . . .
H7W H 0.9807 0.1081 -0.0247 0.088 Uiso 1 1 d R . .
O8 O 0.59115(17) -0.20437(13) -0.19751(12) 0.0204(6) Uani 1 1 d . . .
C8 C 0.5535(3) -0.1480(2) 0.17351(19) 0.0272(10) Uani 1 1 d . . .
H8A H 0.5178 -0.1692 0.1885 0.041 Uiso 1 1 calc R . .
H8B H 0.5239 -0.1174 0.1476 0.041 Uiso 1 1 calc R . .
H8C H 0.5961 -0.1300 0.2046 0.041 Uiso 1 1 calc R . .
O9 O 0.77285(19) -0.02366(15) 0.15366(13) 0.0293(7) Uani 1 1 d . . .
C9 C 0.6080(3) -0.3120(2) 0.22703(18) 0.0238(10) Uani 1 1 d . . .
O10 O 0.6622(2) 0.00677(14) 0.19991(12) 0.0283(7) Uani 1 1 d . . .
C10 C 0.6043(3) -0.3311(2) 0.28315(18) 0.0250(10) Uani 1 1 d . . .
O11 O 0.61756(19) -0.07234(14) 0.11763(12) 0.0241(7) Uani 1 1 d . . .
C11 C 0.6204(3) -0.3900(2) 0.30148(18) 0.0257(10) Uani 1 1 d . . .
H11 H 0.6318 -0.4183 0.2778 0.031 Uiso 1 1 calc R . .
O12 O 0.67985(18) 0.08326(13) 0.12642(12) 0.0230(7) Uani 1 1 d . . .
C12 C 0.6194(3) -0.4065(2) 0.3557(2) 0.0328(11) Uani 1 1 d . . .
H12 H 0.6301 -0.4458 0.3681 0.039 Uiso 1 1 calc R . .
C13 C 0.6025(3) -0.3643(2) 0.3910(2) 0.0350(12) Uani 1 1 d . . .
H13 H 0.6020 -0.3753 0.4271 0.042 Uiso 1 1 calc R . .
C14 C 0.5864(3) -0.3056(3) 0.3724(2) 0.0360(12) Uani 1 1 d . . .
H14 H 0.5751 -0.2773 0.3961 0.043 Uiso 1 1 calc R . .
C15 C 0.5870(3) -0.2891(2) 0.31853(19) 0.0303(11) Uani 1 1 d . . .
H15 H 0.5758 -0.2498 0.3061 0.036 Uiso 1 1 calc R . .
C16 C 0.6337(2) -0.2445(2) -0.04159(17) 0.0193(9) Uani 1 1 d . . .
C17 C 0.6719(3) -0.30312(19) -0.01709(17) 0.0217(9) Uani 1 1 d . . .
H17A H 0.6306 -0.3329 -0.0232 0.033 Uiso 1 1 calc R . .
H17B H 0.7005 -0.2987 0.0234 0.033 Uiso 1 1 calc R . .
H17C H 0.7089 -0.3151 -0.0358 0.033 Uiso 1 1 calc R . .
C18 C 0.6197(2) -0.2577(2) -0.18123(17) 0.0194(9) Uani 1 1 d . . .
C19 C 0.6312(3) -0.29688(19) -0.22600(18) 0.0202(9) Uani 1 1 d . . .
C20 C 0.5805(3) -0.2884(2) -0.28321(18) 0.0232(10) Uani 1 1 d . . .
H20 H 0.5421 -0.2581 -0.2925 0.028 Uiso 1 1 calc R . .
C21 C 0.5883(3) -0.3258(2) -0.32575(18) 0.0267(10) Uani 1 1 d . . .
H21 H 0.5533 -0.3218 -0.3634 0.032 Uiso 1 1 calc R . .
C22 C 0.6477(3) -0.3687(2) -0.3122(2) 0.0303(11) Uani 1 1 d . . .
H22 H 0.6534 -0.3930 -0.3411 0.036 Uiso 1 1 calc R . .
C23 C 0.6994(3) -0.3760(2) -0.25586(19) 0.0284(11) Uani 1 1 d . . .
H23 H 0.7397 -0.4049 -0.2470 0.034 Uiso 1 1 calc R . .
C24 C 0.6904(3) -0.3397(2) -0.21282(18) 0.0241(10) Uani 1 1 d . . .
H24 H 0.7246 -0.3446 -0.1750 0.029 Uiso 1 1 calc R . .
C25 C 0.6061(2) -0.0304(2) 0.00712(17) 0.0194(9) Uani 1 1 d . . .
C26 C 0.5612(3) -0.01151(19) -0.05398(17) 0.0213(9) Uani 1 1 d . . .
H26A H 0.5298 0.0235 -0.0540 0.032 Uiso 1 1 calc R . .
H26B H 0.5261 -0.0432 -0.0740 0.032 Uiso 1 1 calc R . .
H26C H 0.5993 -0.0028 -0.0729 0.032 Uiso 1 1 calc R . .
C27 C 0.6530(2) 0.1043(2) 0.07417(17) 0.0201(9) Uani 1 1 d . . .
C28 C 0.6541(3) 0.1695(2) 0.06698(17) 0.0220(9) Uani 1 1 d . . .
C29 C 0.7115(3) 0.2034(2) 0.10786(19) 0.0277(10) Uani 1 1 d . . .
H29 H 0.7519 0.1773 0.1422 0.033 Uiso 1 1 d R . .
C30 C 0.7131(3) 0.2651(2) 0.1036(2) 0.0321(11) Uani 1 1 d . . .
H30 H 0.7562 0.2897 0.1319 0.039 Uiso 1 1 d R . .
C31 C 0.6551(3) 0.2938(2) 0.0585(2) 0.0318(11) Uani 1 1 d . . .
H31 H 0.6593 0.3348 0.0554 0.038 Uiso 1 1 d R . .
C32 C 0.5958(3) 0.2603(2) 0.0181(2) 0.0285(11) Uani 1 1 d . . .
H32 H 0.5570 0.2752 -0.0105 0.034 Uiso 1 1 d R . .
C33 C 0.5954(3) 0.1983(2) 0.02208(19) 0.0270(10) Uani 1 1 d . . .
H33 H 0.5525 0.1728 -0.0093 0.032 Uiso 1 1 d R . .


_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
Cs1 O1W 3.011(3) 6 ?
Cs1 O7 3.030(3) . ?
Cs1 O1 3.035(3) 7_645 ?
Cs1 O2 3.149(3) 7_645 ?
Cs1 O6 3.163(3) . ?
Cs1 O3W 3.532(6) . ?
Cs1 O4W 3.725(4) 5_655 ?
V1 O2 1.616(3) . ?
V1 O1 1.645(3) . ?
V1 O3 1.891(3) . ?
V1 O4 1.968(3) . ?
V1 N1 2.120(4) . ?
O1 Cs1 3.035(3) 7_645 ?
O1W Cs1 3.011(3) 6_556 ?
O1W Cs3 3.500(4) . ?
O1W H1WA 0.85(6) . ?
O1W H1WB 0.78(6) . ?
N1 C7 1.312(6) . ?
N1 N2 1.410(5) . ?
C1 O3 1.316(5) . ?
C1 C2 1.419(6) . ?
C1 C6 1.424(6) . ?
Cs2 O6 3.033(3) 6_556 ?
Cs2 O6 3.033(3) 5_655 ?
Cs2 O4W 3.096(4) . ?
Cs2 O4W 3.096(4) 2_655 ?
Cs2 O10 3.485(3) 2_655 ?
Cs2 O10 3.485(3) . ?
V2 O5 1.615(3) . ?
V2 O6 1.648(3) . ?
V2 O7 1.910(3) . ?
V2 O8 1.952(3) . ?
V2 N3 2.169(4) . ?
O2 Cs3 3.124(3) 4_645 ?
O2 Cs1 3.149(3) 7_645 ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
N2 C9 1.300(6) . ?
C2 C3 1.416(6) . ?
C2 C7 1.457(6) . ?
Cs3 O8 3.001(3) 6_556 ?
Cs3 O5 3.012(3) 5_655 ?
Cs3 O12 3.040(3) . ?
Cs3 O10 3.085(3) . ?
Cs3 O6 3.101(3) 6_556 ?
Cs3 O2 3.124(3) 4_655 ?
Cs3 O4 3.293(3) 4_655 ?
Cs3 C9 3.652(4) 4_655 ?
Cs3 C18 3.711(4) 6_556 ?
Cs3 C29 3.756(5) . ?
Cs3 C20 3.766(4) 6_556 ?
Cs3 H1WB 3.22(6) . ?
Cs3 H29 3.1666 . ?
V3 O9 1.613(3) . ?
V3 O10 1.652(3) . ?
V3 O11 1.882(3) . ?
V3 O12 1.949(3) . ?
V3 N5 2.151(3) . ?
O3W H3WA 0.8492 . ?
O3W H3WB 0.8498 . ?
N3 C16 1.303(5) . ?
N3 N4 1.413(5) . ?
C3 O11 1.326(5) . ?
C3 C4 1.410(6) . ?
Cs4 O6W 3.125(3) . ?
Cs4 O6W 3.125(3) 2_755 ?
Cs4 O5W 3.181(3) . ?
Cs4 O5W 3.181(3) 2_755 ?
Cs4 C22 3.830(5) 7_645 ?
Cs4 C22 3.830(5) 8_546 ?
Cs4 C21 3.850(5) 8_546 ?
Cs4 C21 3.850(5) 7_645 ?
Cs4 C23 3.867(5) 7_645 ?
Cs4 C23 3.867(5) 8_546 ?
Cs4 C24 3.913(5) 7_645 ?
Cs4 C24 3.913(5) 8_546 ?
Cs4 H5WA 3.3106 . ?
Cs4 H5WB 3.1387 . ?
O4 C9 1.310(5) . ?
O4 Cs3 3.293(3) 4_645 ?
O4W Cs1 3.725(4) 5_655 ?
O4W H4W 0.7019 . ?
N4 C18 1.304(5) . ?
C4 C5 1.421(6) . ?
C4 C25 1.459(6) . ?
O5 Cs3 3.012(3) 5_655 ?
N5 C25 1.306(5) . ?
N5 N6 1.414(5) . ?
C5 O7 1.317(5) . ?
C5 C6 1.409(6) . ?
O5W H5WA 0.8509 . ?
O5W H5WB 0.8506 . ?
O6W H6WA 0.8513 . ?
O6W H6WB 0.7179 . ?
O6 Cs2 3.033(3) 5_655 ?
O6 Cs3 3.101(3) 6 ?
N6 C27 1.310(5) . ?
C6 C16 1.466(6) . ?
C7 C8 1.517(6) . ?
O7W H7W 1.1414 . ?
O8 C18 1.305(5) . ?
O8 Cs3 3.001(3) 6 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.477(6) . ?
C9 Cs3 3.652(4) 4_645 ?
C10 C15 1.390(7) . ?
C10 C11 1.391(7) . ?
C11 C12 1.398(6) . ?
C11 H11 0.9300 . ?
O12 C27 1.304(5) . ?
C12 C13 1.387(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.505(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.481(6) . ?
C18 Cs3 3.711(4) 6 ?
C19 C24 1.371(6) . ?
C19 C20 1.404(6) . ?
C19 Cs3 3.836(4) 6 ?
C20 C21 1.389(6) . ?
C20 Cs3 3.766(4) 6 ?
C20 H20 0.9300 . ?
C21 C22 1.375(7) . ?
C21 Cs4 3.850(5) 7_645 ?
C21 H21 0.9300 . ?
C22 C23 1.390(6) . ?
C22 Cs4 3.830(5) 7_645 ?
C22 H22 0.9300 . ?
C23 C24 1.393(6) . ?
C23 Cs4 3.867(5) 7_645 ?
C23 H23 0.9300 . ?
C24 Cs4 3.913(5) 7_645 ?
C24 H24 0.9300 . ?
C25 C26 1.507(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.470(6) . ?
C28 C29 1.386(6) . ?
C28 C33 1.390(6) . ?
C29 C30 1.385(7) . ?
C29 H29 1.0751 . ?
C30 C31 1.386(7) . ?
C30 H30 1.0028 . ?
C31 C32 1.393(7) . ?
C31 H31 0.9260 . ?
C32 C33 1.392(7) . ?
C32 H32 0.8653 . ?
C33 H33 1.0476 . ?

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
O1W Cs1 O7 118.63(9) 6 . ?
O1W Cs1 O1 79.40(10) 6 7_645 ?
O7 Cs1 O1 116.94(8) . 7_645 ?
O1W Cs1 O2 79.57(9) 6 7_645 ?
O7 Cs1 O2 72.69(8) . 7_645 ?
O1 Cs1 O2 50.53(8) 7_645 7_645 ?
O1W Cs1 O6 68.60(9) 6 . ?
O7 Cs1 O6 50.03(7) . . ?
O1 Cs1 O6 108.05(8) 7_645 . ?
O2 Cs1 O6 61.08(8) 7_645 . ?
O1W Cs1 O3W 88.83(10) 6 . ?
O7 Cs1 O3W 98.53(9) . . ?
O1 Cs1 O3W 144.09(9) 7_645 . ?
O2 Cs1 O3W 159.20(9) 7_645 . ?
O6 Cs1 O3W 98.66(9) . . ?
O1W Cs1 O4W 49.97(10) 6 5_655 ?
O7 Cs1 O4W 95.50(8) . 5_655 ?
O1 Cs1 O4W 129.00(8) 7_645 5_655 ?
O2 Cs1 O4W 114.67(8) 7_645 5_655 ?
O6 Cs1 O4W 63.15(8) . 5_655 ?
O3W Cs1 O4W 46.19(9) . 5_655 ?
O1W Cs1 V1 78.25(7) 6 7_645 ?
O7 Cs1 V1 94.92(6) . 7_645 ?
O1 Cs1 V1 25.33(6) 7_645 7_645 ?
O2 Cs1 V1 25.20(6) 7_645 7_645 ?
O6 Cs1 V1 84.38(6) . 7_645 ?
O3W Cs1 V1 164.67(7) . 7_645 ?
O4W Cs1 V1 125.24(6) 5_655 7_645 ?
O1W Cs1 V2 91.36(7) 6 . ?
O7 Cs1 V2 28.58(5) . . ?
O1 Cs1 V2 106.00(6) 7_645 . ?
O2 Cs1 V2 55.55(6) 7_645 . ?
O6 Cs1 V2 24.17(5) . . ?
O3W Cs1 V2 108.10(8) . . ?
O4W Cs1 V2 83.69(6) 5_655 . ?
V1 Cs1 V2 80.710(17) 7_645 . ?
O1W Cs1 Cs3 46.13(7) 6 6 ?
O7 Cs1 Cs3 80.98(5) . 6 ?
O1 Cs1 Cs3 72.32(6) 7_645 6 ?
O2 Cs1 Cs3 39.43(5) 7_645 6 ?
O6 Cs1 Cs3 39.05(6) . 6 ?
O3W Cs1 Cs3 121.71(7) . 6 ?
O4W Cs1 Cs3 75.64(5) 5_655 6 ?
V1 Cs1 Cs3 53.370(12) 7_645 6 ?
V2 Cs1 Cs3 52.771(12) . 6 ?
O1W Cs1 Cs2 55.42(8) 6 5_655 ?
O7 Cs1 Cs2 68.86(5) . 5_655 ?
O1 Cs1 Cs2 123.36(6) 7_645 5_655 ?
O2 Cs1 Cs2 86.13(5) 7_645 5_655 ?
O6 Cs1 Cs2 29.13(5) . 5_655 ?
O3W Cs1 Cs2 73.08(8) . 5_655 ?
O4W Cs1 Cs2 34.04(6) 5_655 5_655 ?
V1 Cs1 Cs2 105.344(13) 7_645 5_655 ?
V2 Cs1 Cs2 50.521(12) . 5_655 ?
Cs3 Cs1 Cs2 52.233(6) 6 5_655 ?
O2 V1 O1 108.20(17) . . ?
O2 V1 O3 103.65(14) . . ?
O1 V1 O3 94.07(14) . . ?
O2 V1 O4 102.96(14) . . ?
O1 V1 O4 93.34(14) . . ?
O3 V1 O4 148.52(14) . . ?
O2 V1 N1 109.30(15) . . ?
O1 V1 N1 142.32(16) . . ?
O3 V1 N1 80.63(13) . . ?
O4 V1 N1 74.92(13) . . ?
O2 V1 Cs1 56.04(12) . 7_645 ?
O1 V1 Cs1 52.16(11) . 7_645 ?
O3 V1 Cs1 105.27(9) . 7_645 ?
O4 V1 Cs1 103.42(10) . 7_645 ?
N1 V1 Cs1 164.90(10) . 7_645 ?
O2 V1 Cs3 47.70(10) . 4_645 ?
O1 V1 Cs3 113.24(11) . 4_645 ?
O3 V1 Cs3 144.51(9) . 4_645 ?
O4 V1 Cs3 55.65(9) . 4_645 ?
N1 V1 Cs3 89.77(9) . 4_645 ?
Cs1 V1 Cs3 77.370(15) 7_645 4_645 ?
V1 O1 Cs1 102.51(14) . 7_645 ?
Cs1 O1W Cs3 95.55(9) 6_556 . ?
Cs1 O1W H1WA 111(4) 6_556 . ?
Cs3 O1W H1WA 96(4) . . ?
Cs1 O1W H1WB 140(4) 6_556 . ?
Cs3 O1W H1WB 63(4) . . ?
H1WA O1W H1WB 104(6) . . ?
C7 N1 N2 113.0(4) . . ?
C7 N1 V1 131.4(3) . . ?
N2 N1 V1 115.1(3) . . ?
O3 C1 C2 120.4(4) . . ?
O3 C1 C6 117.8(4) . . ?
C2 C1 C6 121.6(4) . . ?
O6 Cs2 O6 97.45(12) 6_556 5_655 ?
O6 Cs2 O4W 167.10(10) 6_556 . ?
O6 Cs2 O4W 72.81(10) 5_655 . ?
O6 Cs2 O4W 72.81(10) 6_556 2_655 ?
O6 Cs2 O4W 167.10(10) 5_655 2_655 ?
O4W Cs2 O4W 118.03(16) . 2_655 ?
O6 Cs2 O10 100.34(8) 6_556 2_655 ?
O6 Cs2 O10 77.14(8) 5_655 2_655 ?
O4W Cs2 O10 69.63(9) . 2_655 ?
O4W Cs2 O10 112.43(9) 2_655 2_655 ?
O6 Cs2 O10 77.14(8) 6_556 . ?
O6 Cs2 O10 100.34(8) 5_655 . ?
O4W Cs2 O10 112.43(9) . . ?
O4W Cs2 O10 69.63(9) 2_655 . ?
O10 Cs2 O10 176.26(10) 2_655 . ?
O6 Cs2 V2 19.16(6) 6_556 6_556 ?
O6 Cs2 V2 85.00(6) 5_655 6_556 ?
O4W Cs2 V2 148.05(7) . 6_556 ?
O4W Cs2 V2 87.51(8) 2_655 6_556 ?
O10 Cs2 V2 83.41(5) 2_655 6_556 ?
O10 Cs2 V2 93.65(5) . 6_556 ?
O6 Cs2 V2 85.00(6) 6_556 5_655 ?
O6 Cs2 V2 19.16(6) 5_655 5_655 ?
O4W Cs2 V2 87.51(8) . 5_655 ?
O4W Cs2 V2 148.05(7) 2_655 5_655 ?
O10 Cs2 V2 93.65(5) 2_655 5_655 ?
O10 Cs2 V2 83.41(5) . 5_655 ?
V2 Cs2 V2 77.11(2) 6_556 5_655 ?
O6 Cs2 Cs3 43.12(6) 6_556 . ?
O6 Cs2 Cs3 80.63(6) 5_655 . ?
O4W Cs2 Cs3 139.31(8) . . ?
O4W Cs2 Cs3 86.47(7) 2_655 . ?
O10 Cs2 Cs3 133.45(5) 2_655 . ?
O10 Cs2 Cs3 42.96(5) . . ?
V2 Cs2 Cs3 54.149(12) 6_556 . ?
V2 Cs2 Cs3 61.789(12) 5_655 . ?
O6 Cs2 Cs3 80.63(6) 6_556 2_655 ?
O6 Cs2 Cs3 43.12(6) 5_655 2_655 ?
O4W Cs2 Cs3 86.47(7) . 2_655 ?
O4W Cs2 Cs3 139.31(8) 2_655 2_655 ?
O10 Cs2 Cs3 42.96(5) 2_655 2_655 ?
O10 Cs2 Cs3 133.45(5) . 2_655 ?
V2 Cs2 Cs3 61.789(12) 6_556 2_655 ?
V2 Cs2 Cs3 54.149(12) 5_655 2_655 ?
Cs3 Cs2 Cs3 94.822(11) . 2_655 ?
O6 Cs2 Cs1 127.72(6) 6_556 5_655 ?
O6 Cs2 Cs1 30.51(6) 5_655 5_655 ?
O4W Cs2 Cs1 42.33(8) . 5_655 ?
O4W Cs2 Cs1 159.10(8) 2_655 5_655 ?
O10 Cs2 Cs1 71.07(5) 2_655 5_655 ?
O10 Cs2 Cs1 108.18(5) . 5_655 ?
V2 Cs2 Cs1 113.366(13) 6_556 5_655 ?
V2 Cs2 Cs1 46.164(11) 5_655 5_655 ?
Cs3 Cs2 Cs1 106.167(8) . 5_655 ?
Cs3 Cs2 Cs1 57.683(5) 2_655 5_655 ?
O6 Cs2 Cs1 30.51(6) 6_556 6_556 ?
O6 Cs2 Cs1 127.72(6) 5_655 6_556 ?
O4W Cs2 Cs1 159.10(8) . 6_556 ?
O4W Cs2 Cs1 42.33(8) 2_655 6_556 ?
O10 Cs2 Cs1 108.18(5) 2_655 6_556 ?
O10 Cs2 Cs1 71.07(5) . 6_556 ?
V2 Cs2 Cs1 46.163(11) 6_556 6_556 ?
V2 Cs2 Cs1 113.366(13) 5_655 6_556 ?
Cs3 Cs2 Cs1 57.683(5) . 6_556 ?
Cs3 Cs2 Cs1 106.167(8) 2_655 6_556 ?
Cs1 Cs2 Cs1 158.180(12) 5_655 6_556 ?
O5 V2 O6 108.82(17) . . ?
O5 V2 O7 105.00(14) . . ?
O6 V2 O7 94.65(14) . . ?
O5 V2 O8 104.83(15) . . ?
O6 V2 O8 93.11(14) . . ?
O7 V2 O8 144.77(13) . . ?
O5 V2 N3 107.51(16) . . ?
O6 V2 N3 143.45(15) . . ?
O7 V2 N3 79.74(12) . . ?
O8 V2 N3 73.74(12) . . ?
O5 V2 Cs1 135.79(13) . . ?
O6 V2 Cs1 51.81(11) . . ?
O7 V2 Cs1 49.38(9) . . ?
O8 V2 Cs1 114.55(9) . . ?
N3 V2 Cs1 102.24(9) . . ?
O5 V2 Cs3 123.53(12) . 6 ?
O6 V2 Cs3 47.35(10) . 6 ?
O7 V2 Cs3 124.20(9) . 6 ?
O8 V2 Cs3 46.99(9) . 6 ?
N3 V2 Cs3 106.94(10) . 6 ?
Cs1 V2 Cs3 75.699(15) . 6 ?
O5 V2 Cs2 72.01(13) . 5_655 ?
O6 V2 Cs2 37.18(11) . 5_655 ?
O7 V2 Cs2 109.13(9) . 5_655 ?
O8 V2 Cs2 97.60(9) . 5_655 ?
N3 V2 Cs2 171.03(9) . 5_655 ?
Cs1 V2 Cs2 83.315(15) . 5_655 ?
Cs3 V2 Cs2 67.327(12) 6 5_655 ?
V1 O2 Cs3 109.80(13) . 4_645 ?
V1 O2 Cs1 98.76(14) . 7_645 ?
Cs3 O2 Cs1 100.76(9) 4_645 7_645 ?
H2WA O2W H2WB 109.5 . . ?
C9 N2 N1 109.3(4) . . ?
C3 C2 C1 117.5(4) . . ?
C3 C2 C7 121.8(4) . . ?
C1 C2 C7 120.6(4) . . ?
O8 Cs3 O5 77.15(8) 6_556 5_655 ?
O8 Cs3 O12 146.72(8) 6_556 . ?
O5 Cs3 O12 69.80(8) 5_655 . ?
O8 Cs3 O10 127.42(8) 6_556 . ?
O5 Cs3 O10 79.13(9) 5_655 . ?
O12 Cs3 O10 50.12(8) . . ?
O8 Cs3 O6 50.86(8) 6_556 6_556 ?
O5 Cs3 O6 88.55(9) 5_655 6_556 ?
O12 Cs3 O6 129.98(8) . 6_556 ?
O10 Cs3 O6 82.51(8) . 6_556 ?
O8 Cs3 O2 61.97(8) 6_556 4_655 ?
O5 Cs3 O2 138.73(8) 5_655 4_655 ?
O12 Cs3 O2 151.30(8) . 4_655 ?
O10 Cs3 O2 120.81(8) . 4_655 ?
O6 Cs3 O2 62.02(8) 6_556 4_655 ?
O8 Cs3 O4 111.16(7) 6_556 4_655 ?
O5 Cs3 O4 166.37(9) 5_655 4_655 ?
O12 Cs3 O4 100.62(8) . 4_655 ?
O10 Cs3 O4 102.49(8) . 4_655 ?
O6 Cs3 O4 105.08(8) 6_556 4_655 ?
O2 Cs3 O4 51.91(8) 4_655 4_655 ?
O8 Cs3 O1W 111.35(8) 6_556 . ?
O5 Cs3 O1W 121.17(10) 5_655 . ?
O12 Cs3 O1W 89.62(8) . . ?
O10 Cs3 O1W 48.56(8) . . ?
O6 Cs3 O1W 63.32(9) 6_556 . ?
O2 Cs3 O1W 72.81(8) 4_655 . ?
O4 Cs3 O1W 66.95(9) 4_655 . ?
O8 Cs3 C9 114.44(9) 6_556 4_655 ?
O5 Cs3 C9 146.10(10) 5_655 4_655 ?
O12 Cs3 C9 91.89(9) . 4_655 ?
O10 Cs3 C9 111.40(10) . 4_655 ?
O6 Cs3 C9 124.03(9) 6_556 4_655 ?
O2 Cs3 C9 64.87(9) 4_655 4_655 ?
O4 Cs3 C9 20.92(9) 4_655 4_655 ?
O1W Cs3 C9 85.61(10) . 4_655 ?
O8 Cs3 C18 18.88(9) 6_556 6_556 ?
O5 Cs3 C18 87.45(9) 5_655 6_556 ?
O12 Cs3 C18 149.95(8) . 6_556 ?
O10 Cs3 C18 146.09(9) . 6_556 ?
O6 Cs3 C18 66.02(9) 6_556 6_556 ?
O2 Cs3 C18 55.29(8) 4_655 6_556 ?
O4 Cs3 C18 97.80(8) 4_655 6_556 ?
O1W Cs3 C18 119.54(8) . 6_556 ?
C9 Cs3 C18 97.10(10) 4_655 6_556 ?
O8 Cs3 C29 121.14(9) 6_556 . ?
O5 Cs3 C29 76.88(10) 5_655 . ?
O12 Cs3 C29 47.56(9) . . ?
O10 Cs3 C29 97.63(9) . . ?
O6 Cs3 C29 165.08(9) 6_556 . ?
O2 Cs3 C29 128.40(9) 4_655 . ?
O4 Cs3 C29 89.50(9) 4_655 . ?
O1W Cs3 C29 127.33(9) . . ?
C9 Cs3 C29 69.91(10) 4_655 . ?
C18 Cs3 C29 109.52(10) 6_556 . ?
O8 Cs3 C20 47.13(9) 6_556 6_556 ?
O5 Cs3 C20 64.49(9) 5_655 6_556 ?
O12 Cs3 C20 111.61(8) . 6_556 ?
O10 Cs3 C20 143.61(9) . 6_556 ?
O6 Cs3 C20 96.97(9) 6_556 6_556 ?
O2 Cs3 C20 89.57(9) 4_655 6_556 ?
O4 Cs3 C20 112.60(9) 4_655 6_556 ?
O1W Cs3 C20 157.95(8) . 6_556 ?
C9 Cs3 C20 99.05(10) 4_655 6_556 ?
C18 Cs3 C20 38.68(9) 6_556 6_556 ?
C29 Cs3 C20 74.02(10) . 6_556 ?
O8 Cs3 H1WB 117.3(11) 6_556 . ?
O5 Cs3 H1WB 110.4(11) 5_655 . ?
O12 Cs3 H1WB 79.1(11) . . ?
O10 Cs3 H1WB 36.0(11) . . ?
O6 Cs3 H1WB 66.8(11) 6_556 . ?
O2 Cs3 H1WB 85.2(11) 4_655 . ?
O4 Cs3 H1WB 76.0(11) 4_655 . ?
O1W Cs3 H1WB 12.6(11) . . ?
C9 Cs3 H1WB 92.8(11) 4_655 . ?
C18 Cs3 H1WB 128.7(11) 6_556 . ?
C29 Cs3 H1WB 121.1(11) . . ?
C20 Cs3 H1WB 163.6(11) 6_556 . ?
O8 Cs3 H29 132.6 6_556 . ?
O5 Cs3 H29 90.1 5_655 . ?
O12 Cs3 H29 45.9 . . ?
O10 Cs3 H29 93.3 . . ?
O6 Cs3 H29 175.8 6_556 . ?
O2 Cs3 H29 121.1 4_655 . ?
O4 Cs3 H29 76.4 4_655 . ?
O1W Cs3 H29 114.3 . . ?
C9 Cs3 H29 58.1 4_655 . ?
C18 Cs3 H29 117.9 6_556 . ?
C29 Cs3 H29 15.0 . . ?
C20 Cs3 H29 86.0 6_556 . ?
H1WB Cs3 H29 110.0 . . ?
O9 V3 O10 109.53(16) . . ?
O9 V3 O11 105.72(15) . . ?
O10 V3 O11 94.98(14) . . ?
O9 V3 O12 105.76(15) . . ?
O10 V3 O12 91.86(14) . . ?
O11 V3 O12 143.31(13) . . ?
O9 V3 N5 105.29(15) . . ?
O10 V3 N5 144.83(15) . . ?
O11 V3 N5 80.01(13) . . ?
O12 V3 N5 73.93(13) . . ?
O9 V3 Cs3 107.28(12) . . ?
O10 V3 Cs3 45.76(11) . . ?
O11 V3 Cs3 135.42(9) . . ?
O12 V3 Cs3 47.34(8) . . ?
N5 V3 Cs3 118.18(10) . . ?
C1 O3 V1 132.3(3) . . ?
Cs1 O3W H3WA 155.9 . . ?
Cs1 O3W H3WB 91.7 . . ?
H3WA O3W H3WB 107.8 . . ?
C16 N3 N4 115.9(3) . . ?
C16 N3 V2 129.1(3) . . ?
N4 N3 V2 114.8(2) . . ?
O11 C3 C4 120.4(4) . . ?
O11 C3 C2 117.6(4) . . ?
C4 C3 C2 122.0(4) . . ?
O6W Cs4 O6W 110.12(13) . 2_755 ?
O6W Cs4 O5W 119.69(9) . . ?
O6W Cs4 O5W 78.54(9) 2_755 . ?
O6W Cs4 O5W 78.54(9) . 2_755 ?
O6W Cs4 O5W 119.69(9) 2_755 2_755 ?
O5W Cs4 O5W 149.98(13) . 2_755 ?
O6W Cs4 C22 63.34(10) . 7_645 ?
O6W Cs4 C22 160.99(10) 2_755 7_645 ?
O5W Cs4 C22 89.36(9) . 7_645 ?
O5W Cs4 C22 77.67(10) 2_755 7_645 ?
O6W Cs4 C22 160.99(10) . 8_546 ?
O6W Cs4 C22 63.34(10) 2_755 8_546 ?
O5W Cs4 C22 77.67(10) . 8_546 ?
O5W Cs4 C22 89.36(9) 2_755 8_546 ?
C22 Cs4 C22 128.60(15) 7_645 8_546 ?
O6W Cs4 C21 170.97(9) . 8_546 ?
O6W Cs4 C21 78.02(9) 2_755 8_546 ?
O5W Cs4 C21 64.87(9) . 8_546 ?
O5W Cs4 C21 94.13(9) 2_755 8_546 ?
C22 Cs4 C21 110.19(10) 7_645 8_546 ?
C22 Cs4 C21 20.63(10) 8_546 8_546 ?
O6W Cs4 C21 78.02(9) . 7_645 ?
O6W Cs4 C21 170.97(9) 2_755 7_645 ?
O5W Cs4 C21 94.13(9) . 7_645 ?
O5W Cs4 C21 64.87(9) 2_755 7_645 ?
C22 Cs4 C21 20.63(10) 7_645 7_645 ?
C22 Cs4 C21 110.19(10) 8_546 7_645 ?
C21 Cs4 C21 94.15(14) 8_546 7_645 ?
O6W Cs4 C23 70.09(9) . 7_645 ?
O6W Cs4 C23 141.63(9) 2_755 7_645 ?
O5W Cs4 C23 69.82(9) . 7_645 ?
O5W Cs4 C23 98.30(9) 2_755 7_645 ?
C22 Cs4 C23 20.80(9) 7_645 7_645 ?
C22 Cs4 C23 126.79(10) 8_546 7_645 ?
C21 Cs4 C23 106.20(10) 8_546 7_645 ?
C21 Cs4 C23 36.25(10) 7_645 7_645 ?
O6W Cs4 C23 141.63(9) . 8_546 ?
O6W Cs4 C23 70.09(9) 2_755 8_546 ?
O5W Cs4 C23 98.30(9) . 8_546 ?
O5W Cs4 C23 69.82(9) 2_755 8_546 ?
C22 Cs4 C23 126.79(10) 7_645 8_546 ?
C22 Cs4 C23 20.80(9) 8_546 8_546 ?
C21 Cs4 C23 36.25(10) 8_546 8_546 ?
C21 Cs4 C23 106.20(10) 7_645 8_546 ?
C23 Cs4 C23 134.43(15) 7_645 8_546 ?
O6W Cs4 C24 90.43(9) . 7_645 ?
O6W Cs4 C24 131.97(9) 2_755 7_645 ?
O5W Cs4 C24 53.90(9) . 7_645 ?
O5W Cs4 C24 106.47(9) 2_755 7_645 ?
C22 Cs4 C24 36.16(9) 7_645 7_645 ?
C22 Cs4 C24 107.17(10) 8_546 7_645 ?
C21 Cs4 C24 86.58(10) 8_546 7_645 ?
C21 Cs4 C24 41.88(9) 7_645 7_645 ?
C23 Cs4 C24 20.61(9) 7_645 7_645 ?
C23 Cs4 C24 118.60(10) 8_546 7_645 ?
O6W Cs4 C24 131.97(9) . 8_546 ?
O6W Cs4 C24 90.43(9) 2_755 8_546 ?
O5W Cs4 C24 106.47(9) . 8_546 ?
O5W Cs4 C24 53.90(9) 2_755 8_546 ?
C22 Cs4 C24 107.17(10) 7_645 8_546 ?
C22 Cs4 C24 36.16(9) 8_546 8_546 ?
C21 Cs4 C24 41.88(9) 8_546 8_546 ?
C21 Cs4 C24 86.58(10) 7_645 8_546 ?
C23 Cs4 C24 118.60(10) 7_645 8_546 ?
C23 Cs4 C24 20.61(9) 8_546 8_546 ?
C24 Cs4 C24 107.63(13) 7_645 8_546 ?
O6W Cs4 H5WA 122.4 . . ?
O6W Cs4 H5WA 91.3 2_755 . ?
O5W Cs4 H5WA 14.9 . . ?
O5W Cs4 H5WA 135.6 2_755 . ?
C22 Cs4 H5WA 79.2 7_645 . ?
C22 Cs4 H5WA 76.4 8_546 . ?
C21 Cs4 H5WA 59.8 8_546 . ?
C21 Cs4 H5WA 80.8 7_645 . ?
C23 Cs4 H5WA 61.6 7_645 . ?
C23 Cs4 H5WA 95.7 8_546 . ?
C24 Cs4 H5WA 43.0 7_645 . ?
C24 Cs4 H5WA 99.0 8_546 . ?
O6W Cs4 H5WB 104.3 . . ?
O6W Cs4 H5WB 82.6 2_755 . ?
O5W Cs4 H5WB 15.5 . . ?
O5W Cs4 H5WB 155.6 2_755 . ?
C22 Cs4 H5WB 82.0 7_645 . ?
C22 Cs4 H5WB 92.8 8_546 . ?
C21 Cs4 H5WB 80.2 8_546 . ?
C21 Cs4 H5WB 91.7 7_645 . ?
C23 Cs4 H5WB 61.4 7_645 . ?
C23 Cs4 H5WB 113.6 8_546 . ?
C24 Cs4 H5WB 49.8 7_645 . ?
C24 Cs4 H5WB 121.6 8_546 . ?
H5WA Cs4 H5WB 24.4 . . ?
C9 O4 V1 117.7(3) . . ?
C9 O4 Cs3 95.2(2) . 4_645 ?
V1 O4 Cs3 94.79(11) . 4_645 ?
Cs2 O4W Cs1 103.64(11) . 5_655 ?
Cs2 O4W H4W 138.7 . . ?
Cs1 O4W H4W 72.9 5_655 . ?
C18 N4 N3 108.3(3) . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 C25 120.6(4) . . ?
C5 C4 C25 121.0(4) . . ?
V2 O5 Cs3 149.12(17) . 5_655 ?
C25 N5 N6 115.5(3) . . ?
C25 N5 V3 129.2(3) . . ?
N6 N5 V3 115.0(2) . . ?
O7 C5 C6 121.3(4) . . ?
O7 C5 C4 117.1(4) . . ?
C6 C5 C4 121.2(4) . . ?
Cs4 O5W H5WA 91.2 . . ?
Cs4 O5W H5WB 79.4 . . ?
H5WA O5W H5WB 107.6 . . ?
Cs4 O6W H6WA 109.4 . . ?
Cs4 O6W H6WB 132.1 . . ?
H6WA O6W H6WB 109.7 . . ?
V2 O6 Cs2 123.66(16) . 5_655 ?
V2 O6 Cs3 109.64(14) . 6 ?
Cs2 O6 Cs3 94.92(8) 5_655 6 ?
V2 O6 Cs1 104.02(12) . . ?
Cs2 O6 Cs1 120.36(10) 5_655 . ?
Cs3 O6 Cs1 100.96(9) 6 . ?
C27 N6 N5 108.7(3) . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C16 120.9(4) . . ?
C1 C6 C16 120.7(4) . . ?
C5 O7 V2 127.4(3) . . ?
C5 O7 Cs1 129.0(2) . . ?
V2 O7 Cs1 102.03(11) . . ?
N1 C7 C2 119.2(4) . . ?
N1 C7 C8 120.0(4) . . ?
C2 C7 C8 120.8(4) . . ?
C18 O8 V2 119.4(2) . . ?
C18 O8 Cs3 113.0(2) . 6 ?
V2 O8 Cs3 104.61(12) . 6 ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 O4 122.9(4) . . ?
N2 C9 C10 117.8(4) . . ?
O4 C9 C10 119.4(4) . . ?
N2 C9 Cs3 112.7(3) . 4_645 ?
O4 C9 Cs3 63.9(2) . 4_645 ?
C10 C9 Cs3 93.7(3) . 4_645 ?
V3 O10 Cs3 111.70(14) . . ?
V3 O10 Cs2 139.28(16) . . ?
Cs3 O10 Cs2 86.71(8) . . ?
C15 C10 C11 120.0(4) . . ?
C15 C10 C9 119.2(4) . . ?
C11 C10 C9 120.7(4) . . ?
C3 O11 V3 131.1(3) . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C27 O12 V3 120.0(3) . . ?
C27 O12 Cs3 130.7(3) . . ?
V3 O12 Cs3 104.54(11) . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
N3 C16 C6 119.3(4) . . ?
N3 C16 C17 120.4(4) . . ?
C6 C16 C17 120.2(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 O8 123.4(4) . . ?
N4 C18 C19 120.0(4) . . ?
O8 C18 C19 116.6(4) . . ?
N4 C18 Cs3 139.7(3) . 6 ?
O8 C18 Cs3 48.1(2) . 6 ?
C19 C18 Cs3 83.5(2) . 6 ?
C24 C19 C20 120.2(4) . . ?
C24 C19 C18 121.6(4) . . ?
C20 C19 C18 118.2(4) . . ?
C24 C19 Cs3 118.7(3) . 6 ?
C20 C19 Cs3 76.6(3) . 6 ?
C18 C19 Cs3 74.0(2) . 6 ?
C21 C20 C19 119.4(4) . . ?
C21 C20 Cs3 118.9(3) . 6 ?
C19 C20 Cs3 82.2(3) . 6 ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
Cs3 C20 H20 69.9 6 . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 Cs4 78.9(3) . 7_645 ?
C20 C21 Cs4 83.0(3) . 7_645 ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
Cs4 C21 H21 108.4 7_645 . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 Cs4 80.5(3) . 7_645 ?
C23 C22 Cs4 81.1(3) . 7_645 ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
Cs4 C22 H22 108.8 7_645 . ?
C22 C23 C24 119.5(4) . . ?
C22 C23 Cs4 78.1(3) . 7_645 ?
C24 C23 Cs4 81.5(3) . 7_645 ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
Cs4 C23 H23 110.6 7_645 . ?
C19 C24 C23 120.2(4) . . ?
C19 C24 Cs4 80.6(3) . 7_645 ?
C23 C24 Cs4 77.8(3) . 7_645 ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
Cs4 C24 H24 112.0 7_645 . ?
N5 C25 C4 118.9(4) . . ?
N5 C25 C26 120.5(4) . . ?
C4 C25 C26 120.4(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O12 C27 N6 122.2(4) . . ?
O12 C27 C28 117.6(4) . . ?
N6 C27 C28 120.1(4) . . ?
C29 C28 C33 119.0(4) . . ?
C29 C28 C27 119.5(4) . . ?
C33 C28 C27 121.3(4) . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 Cs3 117.8(3) . . ?
C28 C29 Cs3 98.1(3) . . ?
C30 C29 H29 125.2 . . ?
C28 C29 H29 113.5 . . ?
Cs3 C29 H29 49.6 . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 H30 121.6 . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C32 119.5(5) . . ?
C30 C31 H31 117.9 . . ?
C32 C31 H31 122.5 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 115.0 . . ?
C31 C32 H32 124.5 . . ?
C28 C33 C32 120.0(4) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 120.7 . . ?

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
O2 V1 O1 Cs1 0.39(16) . . . 7_645 ?
O3 V1 O1 Cs1 106.20(12) . . . 7_645 ?
O4 V1 O1 Cs1 -104.42(12) . . . 7_645 ?
N1 V1 O1 Cs1 -173.88(17) . . . 7_645 ?
Cs3 V1 O1 Cs1 -50.58(12) 4_645 . . 7_645 ?
O2 V1 N1 C7 91.3(4) . . . . ?
O1 V1 N1 C7 -94.4(4) . . . . ?
O3 V1 N1 C7 -10.0(4) . . . . ?
O4 V1 N1 C7 -169.9(4) . . . . ?
Cs1 V1 N1 C7 104.4(5) 7_645 . . . ?
Cs3 V1 N1 C7 135.7(4) 4_645 . . . ?
O2 V1 N1 N2 -98.0(3) . . . . ?
O1 V1 N1 N2 76.2(4) . . . . ?
O3 V1 N1 N2 160.7(3) . . . . ?
O4 V1 N1 N2 0.7(3) . . . . ?
Cs1 V1 N1 N2 -84.9(5) 7_645 . . . ?
Cs3 V1 N1 N2 -53.6(3) 4_645 . . . ?
O1W Cs1 V2 O5 -96.46(19) 6 . . . ?
O7 Cs1 V2 O5 66.9(2) . . . . ?
O1 Cs1 V2 O5 -175.81(18) 7_645 . . . ?
O2 Cs1 V2 O5 -172.81(19) 7_645 . . . ?
O6 Cs1 V2 O5 -77.3(2) . . . . ?
O3W Cs1 V2 O5 -7.25(19) . . . . ?
O4W Cs1 V2 O5 -46.99(19) 5_655 . . . ?
V1 Cs1 V2 O5 -174.32(18) 7_645 . . . ?
Cs3 Cs1 V2 O5 -123.74(18) 6 . . . ?
Cs2 Cs1 V2 O5 -55.49(17) 5_655 . . . ?
O1W Cs1 V2 O6 -19.17(16) 6 . . . ?
O7 Cs1 V2 O6 144.16(18) . . . . ?
O1 Cs1 V2 O6 -98.53(15) 7_645 . . . ?
O2 Cs1 V2 O6 -95.52(15) 7_645 . . . ?
O3W Cs1 V2 O6 70.04(15) . . . . ?
O4W Cs1 V2 O6 30.29(15) 5_655 . . . ?
V1 Cs1 V2 O6 -97.03(14) 7_645 . . . ?
Cs3 Cs1 V2 O6 -46.45(14) 6 . . . ?
Cs2 Cs1 V2 O6 21.80(14) 5_655 . . . ?
O1W Cs1 V2 O7 -163.32(14) 6 . . . ?
O1 Cs1 V2 O7 117.32(13) 7_645 . . . ?
O2 Cs1 V2 O7 120.32(13) 7_645 . . . ?
O6 Cs1 V2 O7 -144.16(18) . . . . ?
O3W Cs1 V2 O7 -74.12(14) . . . . ?
O4W Cs1 V2 O7 -113.86(13) 5_655 . . . ?
V1 Cs1 V2 O7 118.82(12) 7_645 . . . ?
Cs3 Cs1 V2 O7 169.39(12) 6 . . . ?
Cs2 Cs1 V2 O7 -122.36(12) 5_655 . . . ?
O1W Cs1 V2 O8 54.37(12) 6 . . . ?
O7 Cs1 V2 O8 -142.31(15) . . . . ?
O1 Cs1 V2 O8 -24.99(11) 7_645 . . . ?
O2 Cs1 V2 O8 -21.98(11) 7_645 . . . ?
O6 Cs1 V2 O8 73.54(17) . . . . ?
O3W Cs1 V2 O8 143.58(12) . . . . ?
O4W Cs1 V2 O8 103.83(11) 5_655 . . . ?
V1 Cs1 V2 O8 -23.49(10) 7_645 . . . ?
Cs3 Cs1 V2 O8 27.09(9) 6 . . . ?
Cs2 Cs1 V2 O8 95.33(10) 5_655 . . . ?
O1W Cs1 V2 N3 131.90(12) 6 . . . ?
O7 Cs1 V2 N3 -64.78(15) . . . . ?
O1 Cs1 V2 N3 52.54(11) 7_645 . . . ?
O2 Cs1 V2 N3 55.55(11) 7_645 . . . ?
O6 Cs1 V2 N3 151.07(17) . . . . ?
O3W Cs1 V2 N3 -138.89(12) . . . . ?
O4W Cs1 V2 N3 -178.64(11) 5_655 . . . ?
V1 Cs1 V2 N3 54.04(10) 7_645 . . . ?
Cs3 Cs1 V2 N3 104.62(10) 6 . . . ?
Cs2 Cs1 V2 N3 172.86(10) 5_655 . . . ?
O1W Cs1 V2 Cs3 27.28(8) 6 . . 6 ?
O7 Cs1 V2 Cs3 -169.39(12) . . . 6 ?
O1 Cs1 V2 Cs3 -52.08(6) 7_645 . . 6 ?
O2 Cs1 V2 Cs3 -49.07(6) 7_645 . . 6 ?
O6 Cs1 V2 Cs3 46.45(14) . . . 6 ?
O3W Cs1 V2 Cs3 116.49(7) . . . 6 ?
O4W Cs1 V2 Cs3 76.74(6) 5_655 . . 6 ?
V1 Cs1 V2 Cs3 -50.579(14) 7_645 . . 6 ?
Cs2 Cs1 V2 Cs3 68.244(10) 5_655 . . 6 ?
O1W Cs1 V2 Cs2 -40.96(8) 6 . . 5_655 ?
O7 Cs1 V2 Cs2 122.36(12) . . . 5_655 ?
O1 Cs1 V2 Cs2 -120.32(6) 7_645 . . 5_655 ?
O2 Cs1 V2 Cs2 -117.32(6) 7_645 . . 5_655 ?
O6 Cs1 V2 Cs2 -21.80(14) . . . 5_655 ?
O3W Cs1 V2 Cs2 48.25(7) . . . 5_655 ?
O4W Cs1 V2 Cs2 8.50(6) 5_655 . . 5_655 ?
V1 Cs1 V2 Cs2 -118.824(15) 7_645 . . 5_655 ?
Cs3 Cs1 V2 Cs2 -68.244(10) 6 . . 5_655 ?
O1 V1 O2 Cs3 -105.22(15) . . . 4_645 ?
O3 V1 O2 Cs3 155.76(12) . . . 4_645 ?
O4 V1 O2 Cs3 -7.25(17) . . . 4_645 ?
N1 V1 O2 Cs3 71.07(16) . . . 4_645 ?
Cs1 V1 O2 Cs3 -104.85(14) 7_645 . . 4_645 ?
O1 V1 O2 Cs1 -0.37(15) . . . 7_645 ?
O3 V1 O2 Cs1 -99.39(12) . . . 7_645 ?
O4 V1 O2 Cs1 97.60(12) . . . 7_645 ?
N1 V1 O2 Cs1 175.92(10) . . . 7_645 ?
Cs3 V1 O2 Cs1 104.85(14) 4_645 . . 7_645 ?
C7 N1 N2 C9 172.9(4) . . . . ?
V1 N1 N2 C9 0.5(4) . . . . ?
O3 C1 C2 C3 -175.9(4) . . . . ?
C6 C1 C2 C3 0.4(6) . . . . ?
O3 C1 C2 C7 3.0(6) . . . . ?
C6 C1 C2 C7 179.3(4) . . . . ?
Cs1 O1W Cs3 O8 -24.40(13) 6_556 . . 6_556 ?
Cs1 O1W Cs3 O5 -111.96(11) 6_556 . . 5_655 ?
Cs1 O1W Cs3 O12 -177.92(10) 6_556 . . . ?
Cs1 O1W Cs3 O10 -146.08(16) 6_556 . . . ?
Cs1 O1W Cs3 O6 -41.66(9) 6_556 . . 6_556 ?
Cs1 O1W Cs3 O2 25.12(9) 6_556 . . 4_655 ?
Cs1 O1W Cs3 O4 80.36(10) 6_556 . . 4_655 ?
Cs1 O1W Cs3 C9 90.15(11) 6_556 . . 4_655 ?
Cs1 O1W Cs3 C18 -5.53(14) 6_556 . . 6_556 ?
Cs1 O1W Cs3 C29 150.70(10) 6_556 . . . ?
Cs1 O1W Cs3 C20 -13.2(3) 6_556 . . 6_556 ?
O8 Cs3 V3 O9 -149.10(15) 6_556 . . . ?
O5 Cs3 V3 O9 166.77(14) 5_655 . . . ?
O12 Cs3 V3 O9 95.75(17) . . . . ?
O10 Cs3 V3 O9 -100.7(2) . . . . ?
O6 Cs3 V3 O9 -108.24(14) 6_556 . . . ?
O2 Cs3 V3 O9 -43.20(15) 4_655 . . . ?
O4 Cs3 V3 O9 0.11(14) 4_655 . . . ?
O1W Cs3 V3 O9 -58.59(14) . . . . ?
C9 Cs3 V3 O9 21.30(14) 4_655 . . . ?
C18 Cs3 V3 O9 -164.4(2) 6_556 . . . ?
C29 Cs3 V3 O9 87.19(14) . . . . ?
C20 Cs3 V3 O9 135.40(16) 6_556 . . . ?
O8 Cs3 V3 O10 -48.40(19) 6_556 . . . ?
O5 Cs3 V3 O10 -92.52(17) 5_655 . . . ?
O12 Cs3 V3 O10 -163.5(2) . . . . ?
O6 Cs3 V3 O10 -7.53(17) 6_556 . . . ?
O2 Cs3 V3 O10 57.51(18) 4_655 . . . ?
O4 Cs3 V3 O10 100.82(17) 4_655 . . . ?
O1W Cs3 V3 O10 42.12(18) . . . . ?
C9 Cs3 V3 O10 122.01(18) 4_655 . . . ?
C18 Cs3 V3 O10 -63.7(3) 6_556 . . . ?
C29 Cs3 V3 O10 -172.10(18) . . . . ?
C20 Cs3 V3 O10 -123.90(19) 6_556 . . . ?
O8 Cs3 V3 O11 -13.06(17) 6_556 . . . ?
O5 Cs3 V3 O11 -57.18(15) 5_655 . . . ?
O12 Cs3 V3 O11 -128.20(18) . . . . ?
O10 Cs3 V3 O11 35.3(2) . . . . ?
O6 Cs3 V3 O11 27.81(15) 6_556 . . . ?
O2 Cs3 V3 O11 92.85(16) 4_655 . . . ?
O4 Cs3 V3 O11 136.16(14) 4_655 . . . ?
O1W Cs3 V3 O11 77.46(15) . . . . ?
C9 Cs3 V3 O11 157.35(15) 4_655 . . . ?
C18 Cs3 V3 O11 -28.3(3) 6_556 . . . ?
C29 Cs3 V3 O11 -136.76(15) . . . . ?
C20 Cs3 V3 O11 -88.56(17) 6_556 . . . ?
O8 Cs3 V3 O12 115.15(15) 6_556 . . . ?
O5 Cs3 V3 O12 71.02(14) 5_655 . . . ?
O10 Cs3 V3 O12 163.5(2) . . . . ?
O6 Cs3 V3 O12 156.01(14) 6_556 . . . ?
O2 Cs3 V3 O12 -138.94(15) 4_655 . . . ?
O4 Cs3 V3 O12 -95.64(14) 4_655 . . . ?
O1W Cs3 V3 O12 -154.34(15) . . . . ?
C9 Cs3 V3 O12 -74.45(14) 4_655 . . . ?
C18 Cs3 V3 O12 99.9(2) 6_556 . . . ?
C29 Cs3 V3 O12 -8.56(14) . . . . ?
C20 Cs3 V3 O12 39.65(16) 6_556 . . . ?
O8 Cs3 V3 N5 92.21(15) 6_556 . . . ?
O5 Cs3 V3 N5 48.08(13) 5_655 . . . ?
O12 Cs3 V3 N5 -22.94(16) . . . . ?
O10 Cs3 V3 N5 140.6(2) . . . . ?
O6 Cs3 V3 N5 133.07(13) 6_556 . . . ?
O2 Cs3 V3 N5 -161.88(14) 4_655 . . . ?
O4 Cs3 V3 N5 -118.58(12) 4_655 . . . ?
O1W Cs3 V3 N5 -177.28(14) . . . . ?
C9 Cs3 V3 N5 -97.39(13) 4_655 . . . ?
C18 Cs3 V3 N5 76.9(2) 6_556 . . . ?
C29 Cs3 V3 N5 -31.50(13) . . . . ?
C20 Cs3 V3 N5 16.71(15) 6_556 . . . ?
C2 C1 O3 V1 -44.8(6) . . . . ?
C6 C1 O3 V1 138.8(3) . . . . ?
O2 V1 O3 C1 -66.5(4) . . . . ?
O1 V1 O3 C1 -176.3(4) . . . . ?
O4 V1 O3 C1 80.5(5) . . . . ?
N1 V1 O3 C1 41.3(4) . . . . ?
Cs1 V1 O3 C1 -124.5(4) 7_645 . . . ?
Cs3 V1 O3 C1 -34.9(5) 4_645 . . . ?
O5 V2 N3 C16 -78.5(4) . . . . ?
O6 V2 N3 C16 108.0(4) . . . . ?
O7 V2 N3 C16 24.1(4) . . . . ?
O8 V2 N3 C16 -179.4(4) . . . . ?
Cs1 V2 N3 C16 68.3(4) . . . . ?
Cs3 V2 N3 C16 146.9(3) 6 . . . ?
Cs2 V2 N3 C16 -164.0(4) 5_655 . . . ?
O5 V2 N3 N4 106.2(3) . . . . ?
O6 V2 N3 N4 -67.3(4) . . . . ?
O7 V2 N3 N4 -151.2(3) . . . . ?
O8 V2 N3 N4 5.4(3) . . . . ?
Cs1 V2 N3 N4 -106.9(2) . . . . ?
Cs3 V2 N3 N4 -28.4(3) 6 . . . ?
Cs2 V2 N3 N4 20.7(8) 5_655 . . . ?
C1 C2 C3 O11 -173.3(4) . . . . ?
C7 C2 C3 O11 7.8(6) . . . . ?
C1 C2 C3 C4 8.3(6) . . . . ?
C7 C2 C3 C4 -170.6(4) . . . . ?
O2 V1 O4 C9 104.9(3) . . . . ?
O1 V1 O4 C9 -145.5(3) . . . . ?
O3 V1 O4 C9 -42.1(4) . . . . ?
N1 V1 O4 C9 -1.9(3) . . . . ?
Cs1 V1 O4 C9 162.6(3) 7_645 . . . ?
Cs3 V1 O4 C9 98.4(3) 4_645 . . . ?
O2 V1 O4 Cs3 6.50(15) . . . 4_645 ?
O1 V1 O4 Cs3 116.04(13) . . . 4_645 ?
O3 V1 O4 Cs3 -140.6(2) . . . 4_645 ?
N1 V1 O4 Cs3 -100.32(12) . . . 4_645 ?
Cs1 V1 O4 Cs3 64.19(8) 7_645 . . 4_645 ?
O6 Cs2 O4W Cs1 43.6(5) 6_556 . . 5_655 ?
O6 Cs2 O4W Cs1 1.58(8) 5_655 . . 5_655 ?
O4W Cs2 O4W Cs1 -170.82(12) 2_655 . . 5_655 ?
O10 Cs2 O4W Cs1 83.90(10) 2_655 . . 5_655 ?
O10 Cs2 O4W Cs1 -92.75(10) . . . 5_655 ?
V2 Cs2 O4W Cs1 49.64(19) 6_556 . . 5_655 ?
V2 Cs2 O4W Cs1 -10.92(8) 5_655 . . 5_655 ?
Cs3 Cs2 O4W Cs1 -50.00(15) . . . 5_655 ?
Cs3 Cs2 O4W Cs1 43.30(7) 2_655 . . 5_655 ?
Cs1 Cs2 O4W Cs1 171.66(11) 6_556 . . 5_655 ?
C16 N3 N4 C18 179.9(4) . . . . ?
V2 N3 N4 C18 -4.1(4) . . . . ?
O11 C3 C4 C5 171.8(4) . . . . ?
C2 C3 C4 C5 -9.9(6) . . . . ?
O11 C3 C4 C25 -11.0(6) . . . . ?
C2 C3 C4 C25 167.3(4) . . . . ?
O6 V2 O5 Cs3 64.9(4) . . . 5_655 ?
O7 V2 O5 Cs3 165.3(3) . . . 5_655 ?
O8 V2 O5 Cs3 -33.7(4) . . . 5_655 ?
N3 V2 O5 Cs3 -111.0(4) . . . 5_655 ?
Cs1 V2 O5 Cs3 119.0(3) . . . 5_655 ?
Cs3 V2 O5 Cs3 14.1(4) 6 . . 5_655 ?
Cs2 V2 O5 Cs3 59.6(3) 5_655 . . 5_655 ?
O9 V3 N5 C25 80.5(4) . . . . ?
O10 V3 N5 C25 -107.6(4) . . . . ?
O11 V3 N5 C25 -23.2(4) . . . . ?
O12 V3 N5 C25 -177.1(4) . . . . ?
Cs3 V3 N5 C25 -159.8(3) . . . . ?
O9 V3 N5 N6 -105.0(3) . . . . ?
O10 V3 N5 N6 66.9(4) . . . . ?
O11 V3 N5 N6 151.3(3) . . . . ?
O12 V3 N5 N6 -2.6(3) . . . . ?
Cs3 V3 N5 N6 14.8(3) . . . . ?
C3 C4 C5 O7 -169.8(4) . . . . ?
C25 C4 C5 O7 13.0(6) . . . . ?
C3 C4 C5 C6 2.6(6) . . . . ?
C25 C4 C5 C6 -174.6(4) . . . . ?
O5 V2 O6 Cs2 -8.3(2) . . . 5_655 ?
O7 V2 O6 Cs2 -115.91(16) . . . 5_655 ?
O8 V2 O6 Cs2 98.49(16) . . . 5_655 ?
N3 V2 O6 Cs2 165.06(16) . . . 5_655 ?
Cs1 V2 O6 Cs2 -142.4(2) . . . 5_655 ?
Cs3 V2 O6 Cs2 110.32(19) 6 . . 5_655 ?
O5 V2 O6 Cs3 -118.64(15) . . . 6 ?
O7 V2 O6 Cs3 133.78(13) . . . 6 ?
O8 V2 O6 Cs3 -11.83(14) . . . 6 ?
N3 V2 O6 Cs3 54.7(3) . . . 6 ?
Cs1 V2 O6 Cs3 107.29(15) . . . 6 ?
Cs2 V2 O6 Cs3 -110.32(19) 5_655 . . 6 ?
O5 V2 O6 Cs1 134.06(14) . . . . ?
O7 V2 O6 Cs1 26.48(13) . . . . ?
O8 V2 O6 Cs1 -119.12(12) . . . . ?
N3 V2 O6 Cs1 -52.5(3) . . . . ?
Cs3 V2 O6 Cs1 -107.29(15) 6 . . . ?
Cs2 V2 O6 Cs1 142.4(2) 5_655 . . . ?
O1W Cs1 O6 V2 159.36(17) 6 . . . ?
O7 Cs1 O6 V2 -21.44(11) . . . . ?
O1 Cs1 O6 V2 88.97(14) 7_645 . . . ?
O2 Cs1 O6 V2 69.68(13) 7_645 . . . ?
O3W Cs1 O6 V2 -115.35(14) . . . . ?
O4W Cs1 O6 V2 -145.81(16) 5_655 . . . ?
V1 Cs1 O6 V2 79.80(13) 7_645 . . . ?
Cs3 Cs1 O6 V2 113.66(16) 6 . . . ?
Cs2 Cs1 O6 V2 -143.9(2) 5_655 . . . ?
O1W Cs1 O6 Cs2 -56.70(12) 6 . . 5_655 ?
O7 Cs1 O6 Cs2 122.50(15) . . . 5_655 ?
O1 Cs1 O6 Cs2 -127.10(11) 7_645 . . 5_655 ?
O2 Cs1 O6 Cs2 -146.38(14) 7_645 . . 5_655 ?
O3W Cs1 O6 Cs2 28.59(13) . . . 5_655 ?
O4W Cs1 O6 Cs2 -1.87(10) 5_655 . . 5_655 ?
V1 Cs1 O6 Cs2 -136.26(10) 7_645 . . 5_655 ?
V2 Cs1 O6 Cs2 143.9(2) . . . 5_655 ?
Cs3 Cs1 O6 Cs2 -102.40(13) 6 . . 5_655 ?
O1W Cs1 O6 Cs3 45.70(10) 6 . . 6 ?
O7 Cs1 O6 Cs3 -135.10(13) . . . 6 ?
O1 Cs1 O6 Cs3 -24.69(10) 7_645 . . 6 ?
O2 Cs1 O6 Cs3 -43.98(8) 7_645 . . 6 ?
O3W Cs1 O6 Cs3 130.99(9) . . . 6 ?
O4W Cs1 O6 Cs3 100.53(10) 5_655 . . 6 ?
V1 Cs1 O6 Cs3 -33.86(6) 7_645 . . 6 ?
V2 Cs1 O6 Cs3 -113.66(16) . . . 6 ?
Cs2 Cs1 O6 Cs3 102.40(13) 5_655 . . 6 ?
C25 N5 N6 C27 179.1(4) . . . . ?
V3 N5 N6 C27 3.8(4) . . . . ?
O7 C5 C6 C1 177.8(4) . . . . ?
C4 C5 C6 C1 5.7(6) . . . . ?
O7 C5 C6 C16 0.2(6) . . . . ?
C4 C5 C6 C16 -171.9(4) . . . . ?
O3 C1 C6 C5 169.1(4) . . . . ?
C2 C1 C6 C5 -7.3(6) . . . . ?
O3 C1 C6 C16 -13.3(6) . . . . ?
C2 C1 C6 C16 170.3(4) . . . . ?
C6 C5 O7 V2 49.0(5) . . . . ?
C4 C5 O7 V2 -138.6(3) . . . . ?
C6 C5 O7 Cs1 -114.3(4) . . . . ?
C4 C5 O7 Cs1 58.2(5) . . . . ?
O5 V2 O7 C5 54.8(4) . . . . ?
O6 V2 O7 C5 165.7(3) . . . . ?
O8 V2 O7 C5 -92.2(4) . . . . ?
N3 V2 O7 C5 -50.7(3) . . . . ?
Cs1 V2 O7 C5 -166.8(4) . . . . ?
Cs3 V2 O7 C5 -154.3(3) 6 . . . ?
Cs2 V2 O7 C5 130.6(3) 5_655 . . . ?
O5 V2 O7 Cs1 -138.41(15) . . . . ?
O6 V2 O7 Cs1 -27.50(14) . . . . ?
O8 V2 O7 Cs1 74.6(2) . . . . ?
N3 V2 O7 Cs1 116.05(13) . . . . ?
Cs3 V2 O7 Cs1 12.45(14) 6 . . . ?
Cs2 V2 O7 Cs1 -62.62(9) 5_655 . . . ?
O1W Cs1 O7 C5 -174.4(3) 6 . . . ?
O1 Cs1 O7 C5 93.1(3) 7_645 . . . ?
O2 Cs1 O7 C5 118.3(3) 7_645 . . . ?
O6 Cs1 O7 C5 -175.3(4) . . . . ?
O3W Cs1 O7 C5 -81.1(3) . . . . ?
O4W Cs1 O7 C5 -127.6(3) 5_655 . . . ?
V1 Cs1 O7 C5 106.3(3) 7_645 . . . ?
V2 Cs1 O7 C5 166.5(4) . . . . ?
Cs3 Cs1 O7 C5 158.0(3) 6 . . . ?
Cs2 Cs1 O7 C5 -149.2(3) 5_655 . . . ?
O1W Cs1 O7 V2 19.08(16) 6 . . . ?
O1 Cs1 O7 V2 -73.35(13) 7_645 . . . ?
O2 Cs1 O7 V2 -48.21(11) 7_645 . . . ?
O6 Cs1 O7 V2 18.23(10) . . . . ?
O3W Cs1 O7 V2 112.42(12) . . . . ?
O4W Cs1 O7 V2 65.95(12) 5_655 . . . ?
V1 Cs1 O7 V2 -60.21(11) 7_645 . . . ?
Cs3 Cs1 O7 V2 -8.53(9) 6 . . . ?
Cs2 Cs1 O7 V2 44.35(9) 5_655 . . . ?
N2 N1 C7 C2 174.0(3) . . . . ?
V1 N1 C7 C2 -15.1(6) . . . . ?
N2 N1 C7 C8 -7.5(5) . . . . ?
V1 N1 C7 C8 163.3(3) . . . . ?
C3 C2 C7 N1 -158.1(4) . . . . ?
C1 C2 C7 N1 23.0(6) . . . . ?
C3 C2 C7 C8 23.4(6) . . . . ?
C1 C2 C7 C8 -155.4(4) . . . . ?
O5 V2 O8 C18 -110.1(3) . . . . ?
O6 V2 O8 C18 139.5(3) . . . . ?
O7 V2 O8 C18 37.0(4) . . . . ?
N3 V2 O8 C18 -5.8(3) . . . . ?
Cs1 V2 O8 C18 90.5(3) . . . . ?
Cs3 V2 O8 C18 127.6(3) 6 . . . ?
Cs2 V2 O8 C18 176.6(3) 5_655 . . . ?
O5 V2 O8 Cs3 122.30(15) . . . 6 ?
O6 V2 O8 Cs3 11.90(14) . . . 6 ?
O7 V2 O8 Cs3 -90.7(2) . . . 6 ?
N3 V2 O8 Cs3 -133.41(14) . . . 6 ?
Cs1 V2 O8 Cs3 -37.11(11) . . . 6 ?
Cs2 V2 O8 Cs3 48.98(9) 5_655 . . 6 ?
N1 N2 C9 O4 -2.2(6) . . . . ?
N1 N2 C9 C10 177.9(4) . . . . ?
N1 N2 C9 Cs3 70.5(3) . . . 4_645 ?
V1 O4 C9 N2 3.1(6) . . . . ?
Cs3 O4 C9 N2 101.3(4) 4_645 . . . ?
V1 O4 C9 C10 -177.0(3) . . . . ?
Cs3 O4 C9 C10 -78.8(4) 4_645 . . . ?
V1 O4 C9 Cs3 -98.2(2) . . . 4_645 ?
O9 V3 O10 Cs3 95.42(17) . . . . ?
O11 V3 O10 Cs3 -155.95(14) . . . . ?
O12 V3 O10 Cs3 -12.03(15) . . . . ?
N5 V3 O10 Cs3 -76.2(3) . . . . ?
O9 V3 O10 Cs2 -153.0(2) . . . . ?
O11 V3 O10 Cs2 -44.4(2) . . . . ?
O12 V3 O10 Cs2 99.5(2) . . . . ?
N5 V3 O10 Cs2 35.3(4) . . . . ?
Cs3 V3 O10 Cs2 111.6(3) . . . . ?
O8 Cs3 O10 V3 147.11(13) 6_556 . . . ?
O5 Cs3 O10 V3 82.70(16) 5_655 . . . ?
O12 Cs3 O10 V3 10.02(12) . . . . ?
O6 Cs3 O10 V3 172.66(17) 6_556 . . . ?
O2 Cs3 O10 V3 -136.35(14) 4_655 . . . ?
O4 Cs3 O10 V3 -83.48(16) 4_655 . . . ?
O1W Cs3 O10 V3 -126.6(2) . . . . ?
C9 Cs3 O10 V3 -63.65(17) 4_655 . . . ?
C18 Cs3 O10 V3 151.17(14) 6_556 . . . ?
C29 Cs3 O10 V3 7.70(17) . . . . ?
C20 Cs3 O10 V3 81.1(2) 6_556 . . . ?
O8 Cs3 O10 Cs2 4.53(11) 6_556 . . . ?
O5 Cs3 O10 Cs2 -59.88(8) 5_655 . . . ?
O12 Cs3 O10 Cs2 -132.56(12) . . . . ?
O6 Cs3 O10 Cs2 30.08(7) 6_556 . . . ?
O2 Cs3 O10 Cs2 81.08(9) 4_655 . . . ?
O4 Cs3 O10 Cs2 133.94(7) 4_655 . . . ?
O1W Cs3 O10 Cs2 90.87(11) . . . . ?
C9 Cs3 O10 Cs2 153.77(8) 4_655 . . . ?
C18 Cs3 O10 Cs2 8.60(17) 6_556 . . . ?
C29 Cs3 O10 Cs2 -134.87(8) . . . . ?
C20 Cs3 O10 Cs2 -61.52(15) 6_556 . . . ?
O6 Cs2 O10 V3 -151.5(2) 6_556 . . . ?
O6 Cs2 O10 V3 -56.1(2) 5_655 . . . ?
O4W Cs2 O10 V3 19.5(3) . . . . ?
O4W Cs2 O10 V3 132.3(3) 2_655 . . . ?
O10 Cs2 O10 V3 -103.5(2) 2_655 . . . ?
V2 Cs2 O10 V3 -141.7(2) 6_556 . . . ?
V2 Cs2 O10 V3 -65.1(2) 5_655 . . . ?
Cs3 Cs2 O10 V3 -120.1(3) . . . . ?
Cs3 Cs2 O10 V3 -88.0(2) 2_655 . . . ?
Cs1 Cs2 O10 V3 -25.6(2) 5_655 . . . ?
Cs1 Cs2 O10 V3 177.4(2) 6_556 . . . ?
O6 Cs2 O10 Cs3 -31.41(7) 6_556 . . . ?
O6 Cs2 O10 Cs3 63.96(8) 5_655 . . . ?
O4W Cs2 O10 Cs3 139.50(9) . . . . ?
O4W Cs2 O10 Cs3 -107.60(10) 2_655 . . . ?
O10 Cs2 O10 Cs3 16.56(5) 2_655 . . . ?
V2 Cs2 O10 Cs3 -21.62(6) 6_556 . . . ?
V2 Cs2 O10 Cs3 54.95(5) 5_655 . . . ?
Cs3 Cs2 O10 Cs3 32.08(10) 2_655 . . . ?
Cs1 Cs2 O10 Cs3 94.44(5) 5_655 . . . ?
Cs1 Cs2 O10 Cs3 -62.54(5) 6_556 . . . ?
N2 C9 C10 C15 3.2(6) . . . . ?
O4 C9 C10 C15 -176.7(4) . . . . ?
Cs3 C9 C10 C15 121.3(4) 4_645 . . . ?
N2 C9 C10 C11 -174.7(4) . . . . ?
O4 C9 C10 C11 5.4(6) . . . . ?
Cs3 C9 C10 C11 -56.6(4) 4_645 . . . ?
C4 C3 O11 V3 -39.1(6) . . . . ?
C2 C3 O11 V3 142.5(3) . . . . ?
O9 V3 O11 C3 -56.3(4) . . . . ?
O10 V3 O11 C3 -168.2(4) . . . . ?
O12 V3 O11 C3 91.9(4) . . . . ?
N5 V3 O11 C3 46.9(4) . . . . ?
Cs3 V3 O11 C3 167.2(3) . . . . ?
C15 C10 C11 C12 -0.3(7) . . . . ?
C9 C10 C11 C12 177.6(4) . . . . ?
O9 V3 O12 C27 102.6(3) . . . . ?
O10 V3 O12 C27 -146.5(3) . . . . ?
O11 V3 O12 C27 -45.6(4) . . . . ?
N5 V3 O12 C27 0.9(3) . . . . ?
Cs3 V3 O12 C27 -158.2(4) . . . . ?
O9 V3 O12 Cs3 -99.19(15) . . . . ?
O10 V3 O12 Cs3 11.71(15) . . . . ?
O11 V3 O12 Cs3 112.60(19) . . . . ?
N5 V3 O12 Cs3 159.05(15) . . . . ?
O8 Cs3 O12 C27 46.9(4) 6_556 . . . ?
O5 Cs3 O12 C27 54.1(3) 5_655 . . . ?
O10 Cs3 O12 C27 146.7(4) . . . . ?
O6 Cs3 O12 C27 124.0(3) 6_556 . . . ?
O2 Cs3 O12 C27 -131.1(3) 4_655 . . . ?
O4 Cs3 O12 C27 -115.8(3) 4_655 . . . ?
O1W Cs3 O12 C27 177.7(3) . . . . ?
C9 Cs3 O12 C27 -96.7(3) 4_655 . . . ?
C18 Cs3 O12 C27 11.0(4) 6_556 . . . ?
C29 Cs3 O12 C27 -36.4(3) . . . . ?
C20 Cs3 O12 C27 3.8(4) 6_556 . . . ?
O8 Cs3 O12 V3 -107.92(15) 6_556 . . . ?
O5 Cs3 O12 V3 -100.75(14) 5_655 . . . ?
O10 Cs3 O12 V3 -8.14(10) . . . . ?
O6 Cs3 O12 V3 -30.85(17) 6_556 . . . ?
O2 Cs3 O12 V3 74.0(2) 4_655 . . . ?
O4 Cs3 O12 V3 89.33(12) 4_655 . . . ?
O1W Cs3 O12 V3 22.89(13) . . . . ?
C9 Cs3 O12 V3 108.48(13) 4_655 . . . ?
C18 Cs3 O12 V3 -143.82(15) 6_556 . . . ?
C29 Cs3 O12 V3 168.75(19) . . . . ?
C20 Cs3 O12 V3 -151.01(12) 6_556 . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C12 C13 C14 C15 0.1(8) . . . . ?
C13 C14 C15 C10 -0.4(8) . . . . ?
C11 C10 C15 C14 0.5(7) . . . . ?
C9 C10 C15 C14 -177.4(4) . . . . ?
N4 N3 C16 C6 179.6(3) . . . . ?
V2 N3 C16 C6 4.4(6) . . . . ?
N4 N3 C16 C17 4.8(6) . . . . ?
V2 N3 C16 C17 -170.5(3) . . . . ?
C5 C6 C16 N3 -23.8(6) . . . . ?
C1 C6 C16 N3 158.6(4) . . . . ?
C5 C6 C16 C17 151.0(4) . . . . ?
C1 C6 C16 C17 -26.5(6) . . . . ?
N3 N4 C18 O8 -0.6(6) . . . . ?
N3 N4 C18 C19 -179.5(3) . . . . ?
N3 N4 C18 Cs3 62.0(5) . . . 6 ?
V2 O8 C18 N4 5.8(5) . . . . ?
Cs3 O8 C18 N4 129.5(4) 6 . . . ?
V2 O8 C18 C19 -175.3(3) . . . . ?
Cs3 O8 C18 C19 -51.6(4) 6 . . . ?
V2 O8 C18 Cs3 -123.6(3) . . . 6 ?
N4 C18 C19 C24 -31.0(6) . . . . ?
O8 C18 C19 C24 150.1(4) . . . . ?
Cs3 C18 C19 C24 114.2(4) 6 . . . ?
N4 C18 C19 C20 150.3(4) . . . . ?
O8 C18 C19 C20 -28.7(6) . . . . ?
Cs3 C18 C19 C20 -64.6(4) 6 . . . ?
N4 C18 C19 Cs3 -145.1(4) . . . 6 ?
O8 C18 C19 Cs3 36.0(3) . . . 6 ?
C24 C19 C20 C21 3.2(7) . . . . ?
C18 C19 C20 C21 -178.0(4) . . . . ?
Cs3 C19 C20 C21 118.8(4) 6 . . . ?
C24 C19 C20 Cs3 -115.6(4) . . . 6 ?
C18 C19 C20 Cs3 63.2(4) . . . 6 ?
C19 C20 C21 C22 -3.2(7) . . . . ?
Cs3 C20 C21 C22 94.4(5) 6 . . . ?
C19 C20 C21 Cs4 69.6(4) . . . 7_645 ?
Cs3 C20 C21 Cs4 167.2(2) 6 . . 7_645 ?
C20 C21 C22 C23 1.4(7) . . . . ?
Cs4 C21 C22 C23 -73.7(4) 7_645 . . . ?
C20 C21 C22 Cs4 75.1(4) . . . 7_645 ?
C21 C22 C23 C24 0.4(7) . . . . ?
Cs4 C22 C23 C24 -73.0(4) 7_645 . . . ?
C21 C22 C23 Cs4 73.4(4) . . . 7_645 ?
C20 C19 C24 C23 -1.5(7) . . . . ?
C18 C19 C24 C23 179.8(4) . . . . ?
Cs3 C19 C24 C23 -92.1(5) 6 . . . ?
C20 C19 C24 Cs4 -71.4(4) . . . 7_645 ?
C18 C19 C24 Cs4 109.9(4) . . . 7_645 ?
Cs3 C19 C24 Cs4 -162.0(2) 6 . . 7_645 ?
C22 C23 C24 C19 -0.3(7) . . . . ?
Cs4 C23 C24 C19 -71.4(4) 7_645 . . . ?
C22 C23 C24 Cs4 71.1(4) . . . 7_645 ?
N6 N5 C25 C4 179.6(4) . . . . ?
V3 N5 C25 C4 -5.9(6) . . . . ?
N6 N5 C25 C26 -6.1(6) . . . . ?
V3 N5 C25 C26 168.4(3) . . . . ?
C3 C4 C25 N5 29.7(6) . . . . ?
C5 C4 C25 N5 -153.1(4) . . . . ?
C3 C4 C25 C26 -144.6(4) . . . . ?
C5 C4 C25 C26 32.5(6) . . . . ?
V3 O12 C27 N6 1.2(5) . . . . ?
Cs3 O12 C27 N6 -150.5(3) . . . . ?
V3 O12 C27 C28 -179.9(3) . . . . ?
Cs3 O12 C27 C28 28.4(5) . . . . ?
N5 N6 C27 O12 -3.3(5) . . . . ?
N5 N6 C27 C28 177.8(4) . . . . ?
O12 C27 C28 C29 28.2(6) . . . . ?
N6 C27 C28 C29 -152.9(4) . . . . ?
O12 C27 C28 C33 -147.4(4) . . . . ?
N6 C27 C28 C33 31.6(6) . . . . ?
C33 C28 C29 C30 -2.4(7) . . . . ?
C27 C28 C29 C30 -178.1(4) . . . . ?
C33 C28 C29 Cs3 127.1(4) . . . . ?
C27 C28 C29 Cs3 -48.5(4) . . . . ?
O8 Cs3 C29 C30 29.0(4) 6_556 . . . ?
O5 Cs3 C29 C30 94.9(4) 5_655 . . . ?
O12 Cs3 C29 C30 169.4(4) . . . . ?
O10 Cs3 C29 C30 171.8(3) . . . . ?
O6 Cs3 C29 C30 82.3(5) 6_556 . . . ?
O2 Cs3 C29 C30 -48.2(4) 4_655 . . . ?
O4 Cs3 C29 C30 -85.6(3) 4_655 . . . ?
O1W Cs3 C29 C30 -145.7(3) . . . . ?
C9 Cs3 C29 C30 -78.1(4) 4_655 . . . ?
C18 Cs3 C29 C30 12.5(4) 6_556 . . . ?
C20 Cs3 C29 C30 28.1(3) 6_556 . . . ?
O8 Cs3 C29 C28 -102.9(3) 6_556 . . . ?
O5 Cs3 C29 C28 -36.9(3) 5_655 . . . ?
O12 Cs3 C29 C28 37.6(3) . . . . ?
O10 Cs3 C29 C28 40.0(3) . . . . ?
O6 Cs3 C29 C28 -49.6(5) 6_556 . . . ?
O2 Cs3 C29 C28 179.9(3) 4_655 . . . ?
O4 Cs3 C29 C28 142.5(3) 4_655 . . . ?
O1W Cs3 C29 C28 82.4(3) . . . . ?
C9 Cs3 C29 C28 150.0(3) 4_655 . . . ?
C18 Cs3 C29 C28 -119.4(3) 6_556 . . . ?
C20 Cs3 C29 C28 -103.8(3) 6_556 . . . ?
C28 C29 C30 C31 1.9(8) . . . . ?
Cs3 C29 C30 C31 -118.5(4) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C30 C31 C32 C33 -1.3(7) . . . . ?
C29 C28 C33 C32 1.2(7) . . . . ?
C27 C28 C33 C32 176.7(4) . . . . ?
C31 C32 C33 C28 0.7(7) . . . . ?

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
O2W H2WA O7W 0.85 2.05 2.799(6) 146.9 5_755
O2W H2WB O7W 0.85 2.02 2.855(7) 166.1 .
O3W H3WB O4W 0.85 2.40 2.852(5) 114.1 5_655
O5W H5WA N4 0.85 2.11 2.912(5) 157.0 7_645
O5W H5WB O9 0.85 1.96 2.808(5) 175.0 .
O6W H6WA O2W 0.85 2.07 2.866(6) 155.1 2_755
O6W H6WB O4 0.72 2.23 2.939(5) 170.4 4_655
O4W H4W O3W 0.70 2.16 2.852(5) 166.9 5_655
O1W H1WA O6W 0.85(6) 2.01(6) 2.824(5) 161(5) .
O1W H1WB O10 0.78(6) 1.95(6) 2.734(5) 172(6) .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.44
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.165
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.124
####################################################################### 
# 
# 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_compound16a
_database_code_depnum_ccdc_archive 'CCDC 1956568'
loop_
_audit_author_name
_audit_author_address
'Fernando Avecilla'
;University of Coruna
Spain
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H35.24 Cs3.05 N9 O19.28 V3'
_chemical_formula_sum            'C30 H35.24 Cs3.05 N9 O19.29 V3'
_chemical_formula_weight         1388.09

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'
V V 0.3005 0.5294 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9351(7)
_cell_length_b                   12.7326(7)
_cell_length_c                   16.2519(10)
_cell_angle_alpha                99.587(3)
_cell_angle_beta                 108.169(3)
_cell_angle_gamma                102.462(3)
_cell_volume                     2217.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    84919
_cell_measurement_theta_min      4.792
_cell_measurement_theta_max      51.859

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1338
_exptl_absorpt_coefficient_mu    3.167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6781
_exptl_absorpt_correction_T_max  0.8838
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79928
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         26.45
_reflns_number_total             9083
_reflns_number_gt                7370
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    
'XS V2015/1 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_structure_refinement  
'XL V2015/4 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0655P)²+3.7211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9083
_refine_ls_number_parameters     635
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1A Cs 0.59344(11) 0.04446(9) 0.75224(9) 0.0216(3) Uani 0.843(14) 1 d PU . .
Cs1B Cs 0.565(4) 0.0418(14) 0.720(5) 0.057(9) Uani 0.077(14) 1 d PU . .
Cs1C Cs 0.4195(2) -0.0810(2) 0.83599(19) 0.0683(11) Uani 0.203(2) 1 d P . .
V1 V -0.16414(7) 0.04201(6) 0.64647(5) 0.01799(19) Uani 1 1 d . . .
O1 O -0.1573(3) 0.0337(3) 0.7462(2) 0.0223(7) Uani 1 1 d . . .
C1 C 0.0160(4) 0.2587(4) 0.7124(3) 0.0181(9) Uani 1 1 d . . .
N1 N 0.0144(3) 0.0357(3) 0.6454(3) 0.0196(8) Uani 1 1 d . . .
O1WA O -0.4640(10) -0.5634(8) 0.5062(7) 0.029(3) Uani 0.411(15) 1 d P . 1
H1A H -0.4457 -0.5786 0.4600 0.043 Uiso 0.411(15) 1 d PR . 1
H1B H -0.5344 -0.6070 0.4959 0.043 Uiso 0.411(15) 1 d PR . 1
O1WB O 0.6091(10) 0.4111(6) 0.5453(6) 0.041(3) Uani 0.589(15) 1 d P . 2
H1C H 0.6270 0.4344 0.6012 0.062 Uiso 0.589(15) 1 d PR . 2
H1D H 0.6758 0.4252 0.5351 0.062 Uiso 0.589(15) 1 d PR . 2
Cs2 Cs 0.47231(3) 0.19073(3) 0.52431(2) 0.03163(14) Uani 0.943(2) 1 d P . .
V2 V 0.50421(7) 0.31969(6) 0.82156(5) 0.0189(2) Uani 1 1 d . . .
O2 O -0.3064(3) 0.0417(3) 0.5896(2) 0.0247(7) Uani 1 1 d . . .
C2 C 0.2390(4) 0.3027(4) 0.7814(3) 0.0170(9) Uani 1 1 d . . .
N2 N 0.0167(4) -0.0689(3) 0.6005(3) 0.0209(8) Uani 1 1 d . . .
O2WA O 0.3755(4) -0.0858(4) 0.5757(3) 0.0445(11) Uani 1 1 d . . .
H2WA H 0.3420 -0.0547 0.5362 0.067 Uiso 1 1 d R . .
H2WB H 0.3415 -0.0816 0.6144 0.067 Uiso 1 1 d R . .
O2WB O 0.4047(11) -0.1597(8) 0.5515(7) 0.011(4) Uani 0.283(17) 1 d PU . -1
H2WC H 0.3393 -0.2134 0.5334 0.017 Uiso 0.18(10) 1 d PR . -1
H2WD H 0.4529 -0.1670 0.5602 0.017 Uiso 0.06(13) 1 d PR . -1
Cs3 Cs 1.03585(3) -0.04651(3) 0.86914(2) 0.02834(13) Uani 0.982(2) 1 d P . .
V3 V 0.05188(7) 0.64500(6) 0.76752(6) 0.0203(2) Uani 1 1 d . . .
O3 O -0.0919(3) 0.1925(3) 0.6566(2) 0.0202(7) Uani 1 1 d . . .
O3W O 1.1997(4) 0.0301(3) 1.0755(3) 0.0372(9) Uani 1 1 d . . .
H3WA H 1.2218 -0.0287 1.0677 0.056 Uiso 1 1 d R . .
H3WB H 1.2644 0.0848 1.0996 0.056 Uiso 1 1 d R . .
N3 N 0.4699(3) 0.4727(3) 0.8691(3) 0.0196(8) Uani 1 1 d . . .
C3 C 0.2476(4) 0.4147(4) 0.8154(3) 0.0181(9) Uani 1 1 d . . .
O4 O -0.1889(3) -0.1093(3) 0.5801(2) 0.0216(7) Uani 1 1 d . . .
O4W O 1.2934(4) -0.1373(4) 1.0177(3) 0.0496(12) Uani 1 1 d . . .
H4WA H 1.3415 -0.1760 1.0356 0.074 Uiso 1 1 d R . .
H4WB H 1.2573 -0.1622 0.9614 0.074 Uiso 1 1 d R . .
N4 N 0.5773(4) 0.5628(3) 0.9175(3) 0.0210(8) Uani 1 1 d . . .
C4 C 0.1375(4) 0.4481(4) 0.7947(3) 0.0184(9) Uani 1 1 d . . .
O5 O 0.5441(3) 0.2230(3) 0.8690(3) 0.0282(8) Uani 1 1 d . . .
O5W O 1.3151(3) 0.0794(3) 0.8978(3) 0.0333(9) Uani 1 1 d . . .
H5WA H 1.3437 0.1119 0.9532 0.050 Uiso 1 1 d R . .
H5WB H 1.3446 0.1208 0.8691 0.050 Uiso 1 1 d R . .
N5 N -0.0940(3) 0.5004(3) 0.7441(3) 0.0196(8) Uani 1 1 d . . .
C5 C 0.0225(4) 0.3683(4) 0.7515(3) 0.0176(9) Uani 1 1 d . . .
O6 O 0.4994(3) 0.2892(3) 0.7197(2) 0.0343(9) Uani 1 1 d . . .
N6 N -0.2094(3) 0.5173(3) 0.7318(3) 0.0221(9) Uani 1 1 d . . .
C6 C 0.1238(4) 0.2249(4) 0.7244(3) 0.0185(9) Uani 1 1 d . . .
O6W O 0.5896(3) -0.1882(3) 0.9170(2) 0.0324(8) Uani 1 1 d . . .
H6WA H 0.5817 -0.2576 0.9071 0.049 Uiso 1 1 d R . .
H6WB H 0.6183 -0.1555 0.9724 0.049 Uiso 1 1 d R . .
O7 O 0.3347(3) 0.2642(3) 0.8062(2) 0.0192(7) Uani 1 1 d . . .
N7 N -0.2288(4) -0.4460(3) 0.4927(3) 0.0302(10) Uani 1 1 d . . .
C7 C 0.1175(4) 0.1152(4) 0.6747(3) 0.0172(9) Uani 1 1 d . . .
O7W O 0.2154(3) 0.8308(3) 0.6587(2) 0.0270(8) Uani 1 1 d . . .
H7WA H 0.1559 0.8587 0.6427 0.040 Uiso 1 1 d R . .
H7WB H 0.1949 0.7811 0.6845 0.040 Uiso 1 1 d R . .
O8 O 0.6667(3) 0.4273(3) 0.8814(2) 0.0225(7) Uani 1 1 d . . .
N8 N -0.4206(4) 0.7930(3) 0.6932(3) 0.0276(10) Uani 1 1 d . . .
C8 C 0.2250(4) 0.0965(4) 0.6509(3) 0.0222(10) Uani 1 1 d . . .
H8A H 0.2708 0.0625 0.6930 0.033 Uiso 1 1 calc R . .
H8B H 0.2771 0.1665 0.6528 0.033 Uiso 1 1 calc R . .
H8C H 0.1955 0.0486 0.5917 0.033 Uiso 1 1 calc R . .
O9 O 0.1438(3) 0.7608(3) 0.8394(2) 0.0264(8) Uani 1 1 d . . .
C9 C -0.0922(4) -0.1380(4) 0.5712(3) 0.0190(9) Uani 1 1 d . . .
N9 N 0.9246(4) 0.7866(3) 1.0637(3) 0.0306(10) Uani 1 1 d . . .
O10 O 0.0693(3) 0.6417(3) 0.6722(2) 0.0263(8) Uani 1 1 d . . .
C10 C -0.1102(4) -0.2537(4) 0.5275(3) 0.0206(10) Uani 1 1 d . . .
O11 O 0.1447(3) 0.5528(3) 0.8200(2) 0.0232(7) Uani 1 1 d . . .
C11 C -0.0356(4) -0.2858(4) 0.4828(3) 0.0231(10) Uani 1 1 d . . .
H11 H 0.0278 -0.2330 0.4780 0.028 Uiso 1 1 calc R . .
O12 O -0.0959(3) 0.6978(3) 0.7572(2) 0.0236(7) Uani 1 1 d . . .
C12 C -0.0575(5) -0.3969(4) 0.4459(3) 0.0270(11) Uani 1 1 d . . .
H12 H -0.0079 -0.4204 0.4169 0.032 Uiso 1 1 calc R . .
C13 C -0.1541(5) -0.4736(4) 0.4524(4) 0.0297(12) Uani 1 1 d . . .
H13 H -0.1675 -0.5484 0.4272 0.036 Uiso 1 1 calc R . .
C14 C -0.2080(5) -0.3376(4) 0.5287(3) 0.0253(11) Uani 1 1 d . . .
H14 H -0.2607 -0.3168 0.5559 0.030 Uiso 1 1 calc R . .
C15 C 0.3675(4) 0.4949(4) 0.8696(3) 0.0179(9) Uani 1 1 d . . .
C16 C 0.3744(4) 0.6026(4) 0.9287(3) 0.0236(10) Uani 1 1 d . . .
H16A H 0.4526 0.6293 0.9771 0.035 Uiso 1 1 calc R . .
H16B H 0.3097 0.5906 0.9523 0.035 Uiso 1 1 calc R . .
H16C H 0.3655 0.6567 0.8942 0.035 Uiso 1 1 calc R . .
C17 C 0.6728(4) 0.5285(4) 0.9181(3) 0.0197(10) Uani 1 1 d . . .
C18 C 0.7971(4) 0.6089(4) 0.9647(3) 0.0216(10) Uani 1 1 d . . .
C19 C 0.9000(4) 0.5828(4) 0.9539(3) 0.0253(11) Uani 1 1 d . . .
H19 H 0.8920 0.5144 0.9182 0.030 Uiso 1 1 calc R . .
C20 C 1.0144(4) 0.6601(4) 0.9972(4) 0.0276(11) Uani 1 1 d . . .
H20 H 1.0845 0.6451 0.9907 0.033 Uiso 1 1 calc R . .
C21 C 1.0221(5) 0.7609(4) 1.0510(4) 0.0288(11) Uani 1 1 d . . .
H21 H 1.0989 0.8131 1.0794 0.035 Uiso 1 1 calc R . .
C22 C 0.8151(4) 0.7109(4) 1.0211(3) 0.0259(11) Uani 1 1 d . . .
H22 H 0.7467 0.7274 1.0297 0.031 Uiso 1 1 calc R . .
C23 C -0.0912(4) 0.3978(4) 0.7435(3) 0.0202(10) Uani 1 1 d . . .
C24 C -0.2029(5) 0.3136(4) 0.7416(4) 0.0258(11) Uani 1 1 d . . .
H24A H -0.180(5) 0.249(5) 0.764(4) 0.039 Uiso 1 1 d . . .
H24B H -0.246(5) 0.351(5) 0.782(4) 0.028(14) Uiso 1 1 d . . .
H24C H -0.252(5) 0.290(4) 0.687(4) 0.021(14) Uiso 1 1 d . . .
C25 C -0.1999(4) 0.6217(4) 0.7385(3) 0.0204(10) Uani 1 1 d . . .
C26 C -0.3138(4) 0.6554(4) 0.7232(3) 0.0199(10) Uani 1 1 d . . .
C27 C -0.3185(4) 0.7602(4) 0.7121(3) 0.0234(10) Uani 1 1 d . . .
H27 H -0.2458 0.8111 0.7183 0.028 Uiso 1 1 calc R . .
C28 C -0.5242(5) 0.7191(5) 0.6875(4) 0.0309(12) Uani 1 1 d . . .
H28 H -0.5967 0.7398 0.6742 0.037 Uiso 1 1 calc R . .
C29 C -0.5275(5) 0.6138(5) 0.7007(4) 0.0302(12) Uani 1 1 d . . .
H29 H -0.6000 0.5667 0.6990 0.036 Uiso 1 1 calc R . .
C30 C -0.4235(5) 0.5799(4) 0.7160(4) 0.0265(11) Uani 1 1 d . . .
H30 H -0.4253 0.5081 0.7216 0.032 Uiso 1 1 calc R . .


_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
Cs1A O5 2.993(4) . ?
Cs1A O1 3.038(3) 1_655 ?
Cs1A O2WA 3.106(5) . ?
Cs1A N8 3.138(4) 1_645 ?
Cs1A O2 3.221(4) 1_655 ?
Cs1A O4W 3.448(4) 2_757 ?
Cs1A O3W 3.524(4) 2_757 ?
Cs1A O2WB 3.542(10) . ?
Cs1A O6 3.597(4) . ?
Cs1A C24 3.814(5) 1_655 ?
Cs1A C28 3.918(6) 1_645 ?
Cs1A H2WB 3.0254 . ?
Cs1A H2WD 3.4334 . ?
Cs1B O2WA 2.66(7) . ?
Cs1B O2 2.99(3) 1_655 ?
Cs1B O5 3.16(4) . ?
Cs1B O2WB 3.17(6) . ?
Cs1B N8 3.176(15) 1_645 ?
Cs1B O1 3.24(4) 1_655 ?
Cs1B O6 3.40(2) . ?
Cs1B C24 3.829(18) 1_655 ?
Cs1B C28 3.914(14) 1_645 ?
Cs1C O6W 2.801(5) . ?
Cs1C O5W 2.815(4) 1_455 ?
Cs1C O7W 2.977(5) 1_545 ?
Cs1C O9 3.490(4) 1_545 ?
Cs1C C28 3.529(6) 1_645 ?
Cs1C O4W 3.704(5) 2_757 ?
Cs1C O5 3.715(4) . ?
Cs1C N8 3.801(5) 1_645 ?
Cs1C O4W 3.810(6) 1_455 ?
V1 O1 1.620(3) . ?
V1 O2 1.659(3) . ?
V1 O3 1.881(3) . ?
V1 O4 1.956(3) . ?
V1 N1 2.155(4) . ?
O1 Cs3 3.028(3) 1_455 ?
O1 Cs1A 3.038(3) 1_455 ?
O1 Cs1B 3.24(4) 1_455 ?
C1 O3 1.319(5) . ?
C1 C5 1.409(6) . ?
C1 C6 1.410(6) . ?
N1 C7 1.305(6) . ?
N1 N2 1.418(5) . ?
O1WA Cs2 3.143(11) 1_445 ?
O1WA H1A 0.8500 . ?
O1WA H1B 0.8499 . ?
O1WB Cs2 2.831(7) . ?
O1WB H1C 0.8502 . ?
O1WB H1D 0.8499 . ?
Cs2 O2WB 2.246(11) 2_656 ?
Cs2 O2 3.077(3) 2_556 ?
Cs2 O6 3.102(4) . ?
Cs2 O4 3.117(3) 2_556 ?
Cs2 O1WA 3.143(11) 1_665 ?
Cs2 O2WA 3.144(4) 2_656 ?
Cs2 N8 3.443(5) 2_566 ?
Cs2 O2 3.576(3) 1_655 ?
Cs2 O2WA 3.775(5) . ?
V2 O6 1.616(4) . ?
V2 O5 1.636(3) . ?
V2 O7 1.914(3) . ?
V2 O8 1.954(3) . ?
V2 N3 2.144(4) . ?
O2 Cs1B 2.99(3) 1_455 ?
O2 Cs2 3.077(3) 2_556 ?
O2 Cs1A 3.221(4) 1_455 ?
O2 Cs2 3.576(3) 1_455 ?
C2 O7 1.315(5) . ?
C2 C3 1.410(6) . ?
C2 C6 1.429(6) . ?
N2 C9 1.292(6) . ?
O2WA O2WB 1.125(11) . ?
O2WA Cs2 3.144(4) 2_656 ?
O2WA H2WA 0.8499 . ?
O2WA H2WB 0.8500 . ?
O2WB Cs2 2.246(11) 2_656 ?
O2WB H2WC 0.8500 . ?
O2WB H2WD 0.5798 . ?
Cs3 O1 3.028(3) 1_655 ?
Cs3 O9 3.044(3) 1_645 ?
Cs3 O3W 3.166(4) . ?
Cs3 N9 3.189(4) 2_767 ?
Cs3 O5W 3.221(4) . ?
Cs3 O12 3.228(3) 1_645 ?
Cs3 O3W 3.244(4) 2_757 ?
Cs3 O4W 3.801(4) . ?
Cs3 V3 4.0685(8) 1_645 ?
Cs3 V1 4.1470(9) 1_655 ?
V3 O10 1.621(4) . ?
V3 O9 1.635(3) . ?
V3 O11 1.907(3) . ?
V3 O12 1.989(3) . ?
V3 N5 2.129(4) . ?
O3W Cs3 3.244(4) 2_757 ?
O3W Cs1A 3.524(4) 2_757 ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
N3 C15 1.315(6) . ?
N3 N4 1.420(5) . ?
C3 C4 1.426(6) . ?
C3 C15 1.466(6) . ?
O4 C9 1.326(5) . ?
O4 Cs2 3.117(3) 2_556 ?
O4W Cs1A 3.448(4) 2_757 ?
O4W Cs1C 3.704(5) 2_757 ?
O4W Cs1C 3.810(6) 1_655 ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8499 . ?
N4 C17 1.304(6) . ?
C4 O11 1.304(5) . ?
C4 C5 1.403(7) . ?
O5W Cs1C 2.815(4) 1_655 ?
O5W H5WA 0.8495 . ?
O5W H5WB 0.8499 . ?
N5 C23 1.313(6) . ?
N5 N6 1.398(5) . ?
C5 C23 1.457(6) . ?
N6 C25 1.292(6) . ?
C6 C7 1.466(6) . ?
O6W H6WA 0.8501 . ?
O6W H6WB 0.8504 . ?
N7 C13 1.330(7) . ?
N7 C14 1.342(6) . ?
C7 C8 1.504(6) . ?
O7W Cs1C 2.977(5) 1_565 ?
O7W H7WA 0.8500 . ?
O7W H7WB 0.8500 . ?
O8 C17 1.303(6) . ?
N8 C27 1.334(6) . ?
N8 C28 1.349(7) . ?
N8 Cs1A 3.138(4) 1_465 ?
N8 Cs1B 3.176(15) 1_465 ?
N8 Cs2 3.443(5) 2_566 ?
N8 Cs1C 3.801(5) 1_465 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O9 Cs3 3.044(3) 1_465 ?
O9 Cs1C 3.490(4) 1_565 ?
C9 C10 1.463(6) . ?
N9 C22 1.337(7) . ?
N9 C21 1.340(7) . ?
N9 Cs3 3.189(4) 2_767 ?
C10 C11 1.396(6) . ?
C10 C14 1.410(7) . ?
C11 C12 1.375(7) . ?
C11 H11 0.9300 . ?
O12 C25 1.311(6) . ?
O12 Cs3 3.228(3) 1_465 ?
C12 C13 1.385(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.508(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.486(7) . ?
C18 C22 1.390(7) . ?
C18 C19 1.393(7) . ?
C19 C20 1.385(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.508(7) . ?
C24 Cs1A 3.814(5) 1_455 ?
C24 Cs1B 3.829(18) 1_455 ?
C24 H24A 1.01(6) . ?
C24 H24B 1.07(6) . ?
C24 H24C 0.85(6) . ?
C25 C26 1.473(6) . ?
C26 C27 1.387(7) . ?
C26 C30 1.406(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(8) . ?
C28 Cs1C 3.529(6) 1_465 ?
C28 Cs1B 3.914(14) 1_465 ?
C28 Cs1A 3.918(6) 1_465 ?
C28 H28 0.9300 . ?
C29 C30 1.365(7) . ?
C29 H29 0.9300 . ?
C30 H30 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
O5 Cs1A O1 126.64(10) . 1_655 ?
O5 Cs1A O2WA 115.46(11) . . ?
O1 Cs1A O2WA 113.42(10) 1_655 . ?
O5 Cs1A N8 148.76(12) . 1_645 ?
O1 Cs1A N8 72.30(10) 1_655 1_645 ?
O2WA Cs1A N8 66.28(12) . 1_645 ?
O5 Cs1A O2 133.01(10) . 1_655 ?
O1 Cs1A O2 49.89(9) 1_655 1_655 ?
O2WA Cs1A O2 71.82(10) . 1_655 ?
N8 Cs1A O2 78.12(10) 1_645 1_655 ?
O5 Cs1A O4W 50.43(10) . 2_757 ?
O1 Cs1A O4W 93.02(10) 1_655 2_757 ?
O2WA Cs1A O4W 149.37(12) . 2_757 ?
N8 Cs1A O4W 110.80(12) 1_645 2_757 ?
O2 Cs1A O4W 138.69(11) 1_655 2_757 ?
O5 Cs1A O3W 97.30(10) . 2_757 ?
O1 Cs1A O3W 59.63(9) 1_655 2_757 ?
O2WA Cs1A O3W 134.91(11) . 2_757 ?
N8 Cs1A O3W 69.69(11) 1_645 2_757 ?
O2 Cs1A O3W 108.26(9) 1_655 2_757 ?
O4W Cs1A O3W 46.88(9) 2_757 2_757 ?
O5 Cs1A O2WB 132.9(2) . . ?
O1 Cs1A O2WB 98.5(2) 1_655 . ?
O2WA Cs1A O2WB 18.0(2) . . ?
N8 Cs1A O2WB 49.7(2) 1_645 . ?
O2 Cs1A O2WB 64.72(18) 1_655 . ?
O4W Cs1A O2WB 151.38(19) 2_757 . ?
O3W Cs1A O2WB 119.40(19) 2_757 . ?
O5 Cs1A O6 46.05(9) . . ?
O1 Cs1A O6 118.74(9) 1_655 . ?
O2WA Cs1A O6 87.31(11) . . ?
N8 Cs1A O6 153.40(11) 1_645 . ?
O2 Cs1A O6 91.12(9) 1_655 . ?
O4W Cs1A O6 93.41(9) 2_757 . ?
O3W Cs1A O6 136.87(9) 2_757 . ?
O2WB Cs1A O6 103.68(19) . . ?
O5 Cs1A V1 133.50(8) . 1_655 ?
O1 Cs1A V1 24.28(6) 1_655 1_655 ?
O2WA Cs1A V1 93.97(8) . 1_655 ?
N8 Cs1A V1 74.84(9) 1_645 1_655 ?
O2 Cs1A V1 25.66(6) 1_655 1_655 ?
O4W Cs1A V1 115.18(9) 2_757 1_655 ?
O3W Cs1A V1 83.52(7) 2_757 1_655 ?
O2WB Cs1A V1 82.51(18) . 1_655 ?
O6 Cs1A V1 105.37(7) . 1_655 ?
O5 Cs1A C24 75.88(11) . 1_655 ?
O1 Cs1A C24 64.80(10) 1_655 1_655 ?
O2WA Cs1A C24 115.46(13) . 1_655 ?
N8 Cs1A C24 133.49(12) 1_645 1_655 ?
O2 Cs1A C24 61.03(11) 1_655 1_655 ?
O4W Cs1A C24 89.10(13) 2_757 1_655 ?
O3W Cs1A C24 101.49(11) 2_757 1_655 ?
O2WB Cs1A C24 119.51(19) . 1_655 ?
O6 Cs1A C24 54.48(10) . 1_655 ?
V1 Cs1A C24 58.67(8) 1_655 1_655 ?
O5 Cs1A C28 133.54(11) . 1_645 ?
O1 Cs1A C28 90.22(10) 1_655 1_645 ?
O2WA Cs1A C28 58.64(12) . 1_645 ?
N8 Cs1A C28 18.06(11) 1_645 1_645 ?
O2 Cs1A C28 91.31(10) 1_655 1_645 ?
O4W Cs1A C28 108.53(12) 2_757 1_645 ?
O3W Cs1A C28 76.42(10) 2_757 1_645 ?
O2WB Cs1A C28 45.71(19) . 1_645 ?
O6 Cs1A C28 142.98(10) . 1_645 ?
V1 Cs1A C28 92.09(8) 1_655 1_645 ?
C24 Cs1A C28 150.55(12) 1_655 1_645 ?
O5 Cs1A H2WB 103.6 . . ?
O1 Cs1A H2WB 128.0 1_655 . ?
O2WA Cs1A H2WB 15.9 . . ?
N8 Cs1A H2WB 70.4 1_645 . ?
O2 Cs1A H2WB 87.6 1_655 . ?
O4W Cs1A H2WB 133.7 2_757 . ?
O3W Cs1A H2WB 132.4 2_757 . ?
O2WB Cs1A H2WB 29.6 . . ?
O6 Cs1A H2WB 85.1 . . ?
V1 Cs1A H2WB 109.7 1_655 . ?
C24 Cs1A H2WB 124.8 1_655 . ?
C28 Cs1A H2WB 58.1 1_645 . ?
O5 Cs1A H2WD 142.2 . . ?
O1 Cs1A H2WD 89.5 1_655 . ?
O2WA Cs1A H2WD 27.1 . . ?
N8 Cs1A H2WD 43.0 1_645 . ?
O2 Cs1A H2WD 59.6 1_655 . ?
O4W Cs1A H2WD 150.9 2_757 . ?
O3W Cs1A H2WD 112.3 2_757 . ?
O2WB Cs1A H2WD 9.4 . . ?
O6 Cs1A H2WD 110.7 . . ?
V1 Cs1A H2WD 74.9 1_655 . ?
C24 Cs1A H2WD 117.9 1_655 . ?
C28 Cs1A H2WD 42.4 1_645 . ?
H2WB Cs1A H2WD 38.9 . . ?
O2WA Cs1B O2 81.9(17) . 1_655 ?
O2WA Cs1B O5 124.5(12) . . ?
O2 Cs1B O5 136.0(5) 1_655 . ?
O2WA Cs1B O2WB 19.9(4) . . ?
O2 Cs1B O2WB 72.2(13) 1_655 . ?
O5 Cs1B O2WB 142.7(13) . . ?
O2WA Cs1B N8 70.9(7) . 1_645 ?
O2 Cs1B N8 81.0(5) 1_655 1_645 ?
O5 Cs1B N8 138(2) . 1_645 ?
O2WB Cs1B N8 53.0(5) . 1_645 ?
O2WA Cs1B O1 120.6(11) . 1_655 ?
O2 Cs1B O1 50.0(2) 1_655 1_655 ?
O5 Cs1B O1 115(2) . 1_655 ?
O2WB Cs1B O1 102.4(7) . 1_655 ?
N8 Cs1B O1 69.2(6) 1_645 1_655 ?
O2WA Cs1B O6 99.0(19) . . ?
O2 Cs1B O6 99.2(11) 1_655 . ?
O5 Cs1B O6 47.2(2) . . ?
O2WB Cs1B O6 117(2) . . ?
N8 Cs1B O6 170(2) 1_645 . ?
O1 Cs1B O6 118.7(6) 1_655 . ?
O2WA Cs1B V1 102.2(14) . 1_655 ?
O2 Cs1B V1 24.9(2) 1_655 1_655 ?
O5 Cs1B V1 128.0(13) . 1_655 ?
O2WB Cs1B V1 87.8(9) . 1_655 ?
N8 Cs1B V1 74.6(3) 1_645 1_655 ?
O1 Cs1B V1 25.13(13) 1_655 1_655 ?
O6 Cs1B V1 109.7(5) . 1_655 ?
O2WA Cs1B C24 128(2) . 1_655 ?
O2 Cs1B C24 62.5(3) 1_655 1_655 ?
O5 Cs1B C24 73.9(6) . 1_655 ?
O2WB Cs1B C24 130.3(17) . 1_655 ?
N8 Cs1B C24 131.5(7) 1_645 1_655 ?
O1 Cs1B C24 63.0(5) 1_655 1_655 ?
O6 Cs1B C24 55.7(2) . 1_655 ?
V1 Cs1B C24 58.6(2) 1_655 1_655 ?
O2WA Cs1B C28 61.1(4) . 1_645 ?
O2 Cs1B C28 95.0(6) 1_655 1_645 ?
O5 Cs1B C28 127.9(12) . 1_645 ?
O2WB Cs1B C28 47.2(3) . 1_645 ?
N8 Cs1B C28 18.43(15) 1_645 1_645 ?
O1 Cs1B C28 87.4(5) 1_655 1_645 ?
O6 Cs1B C28 153.7(13) . 1_645 ?
V1 Cs1B C28 92.3(3) 1_655 1_645 ?
C24 Cs1B C28 149.9(7) 1_655 1_645 ?
O2WA Cs1B V2 112.7(14) . . ?
O2 Cs1B V2 119.4(7) 1_655 . ?
O5 Cs1B V2 23.33(14) . . ?
O2WB Cs1B V2 132.6(18) . . ?
N8 Cs1B V2 159.4(15) 1_645 . ?
O1 Cs1B V2 120.2(12) 1_655 . ?
O6 Cs1B V2 23.90(16) . . ?
V1 Cs1B V2 122.2(4) 1_655 . ?
C24 Cs1B V2 63.6(3) 1_655 . ?
C28 Cs1B V2 144.6(5) 1_645 . ?
O2WA Cs1B Cs2 66.1(15) . . ?
O2 Cs1B Cs2 60.0(11) 1_655 . ?
O5 Cs1B Cs2 96.2(7) . . ?
O2WB Cs1B Cs2 77.0(16) . . ?
N8 Cs1B Cs2 124.5(19) 1_645 . ?
O1 Cs1B Cs2 105.0(8) 1_655 . ?
O6 Cs1B Cs2 49.1(7) . . ?
V1 Cs1B Cs2 81.8(9) 1_655 . ?
C24 Cs1B Cs2 63.8(6) 1_655 . ?
C28 Cs1B Cs2 124.2(18) 1_645 . ?
V2 Cs1B Cs2 72.9(6) . . ?
O2WA Cs1B H2WA 13.8 . . ?
O2 Cs1B H2WA 78.2 1_655 . ?
O5 Cs1B H2WA 118.5 . . ?
O2WB Cs1B H2WA 30.9 . . ?
N8 Cs1B H2WA 83.7 1_645 . ?
O1 Cs1B H2WA 123.5 1_655 . ?
O6 Cs1B H2WA 86.5 . . ?
V1 Cs1B H2WA 101.4 1_655 . ?
C24 Cs1B H2WA 115.8 1_655 . ?
C28 Cs1B H2WA 74.8 1_645 . ?
V2 Cs1B H2WA 102.6 . . ?
Cs2 Cs1B H2WA 52.7 . . ?
O2WA Cs1B H2WB 18.4 . . ?
O2 Cs1B H2WB 100.3 1_655 . ?
O5 Cs1B H2WB 109.1 . . ?
O2WB Cs1B H2WB 33.6 . . ?
N8 Cs1B H2WB 74.7 1_645 . ?
O1 Cs1B H2WB 135.7 1_655 . ?
O6 Cs1B H2WB 95.4 . . ?
V1 Cs1B H2WB 120.2 1_655 . ?
C24 Cs1B H2WB 139.1 1_655 . ?
C28 Cs1B H2WB 60.1 1_645 . ?
V2 Cs1B H2WB 102.5 . . ?
Cs2 Cs1B H2WB 75.4 . . ?
H2WA Cs1B H2WB 25.5 . . ?
O2WA Cs1B H2WD 30.3 . . ?
O2 Cs1B H2WD 65.8 1_655 . ?
O5 Cs1B H2WD 152.6 . . ?
O2WB Cs1B H2WD 10.5 . . ?
N8 Cs1B H2WD 45.4 1_645 . ?
O1 Cs1B H2WD 92.0 1_655 . ?
O6 Cs1B H2WD 125.4 . . ?
V1 Cs1B H2WD 78.9 1_655 . ?
C24 Cs1B H2WD 127.0 1_655 . ?
C28 Cs1B H2WD 43.3 1_645 . ?
V2 Cs1B H2WD 142.7 . . ?
Cs2 Cs1B H2WD 81.4 . . ?
H2WA Cs1B H2WD 40.2 . . ?
H2WB Cs1B H2WD 43.8 . . ?
O6W Cs1C O5W 135.26(16) . 1_455 ?
O6W Cs1C O7W 126.97(14) . 1_545 ?
O5W Cs1C O7W 93.88(13) 1_455 1_545 ?
O6W Cs1C O9 102.84(12) . 1_545 ?
O5W Cs1C O9 76.33(11) 1_455 1_545 ?
O7W Cs1C O9 64.99(10) 1_545 1_545 ?
O6W Cs1C C28 64.62(13) . 1_645 ?
O5W Cs1C C28 160.04(15) 1_455 1_645 ?
O7W Cs1C C28 67.05(12) 1_545 1_645 ?
O9 Cs1C C28 99.38(13) 1_545 1_645 ?
O6W Cs1C O4W 72.61(12) . 2_757 ?
O5W Cs1C O4W 81.14(12) 1_455 2_757 ?
O7W Cs1C O4W 148.13(13) 1_545 2_757 ?
O9 Cs1C O4W 141.54(13) 1_545 2_757 ?
C28 Cs1C O4W 111.66(13) 1_645 2_757 ?
O6W Cs1C O5 115.60(13) . . ?
O5W Cs1C O5 55.74(11) 1_455 . ?
O7W Cs1C O5 108.01(11) 1_545 . ?
O9 Cs1C O5 131.50(10) 1_545 . ?
C28 Cs1C O5 122.81(13) 1_645 . ?
O4W Cs1C O5 43.92(9) 2_757 . ?
O6W Cs1C N8 63.29(11) . 1_645 ?
O5W Cs1C N8 155.02(14) 1_455 1_645 ?
O7W Cs1C N8 78.76(11) 1_545 1_645 ?
O9 Cs1C N8 120.16(12) 1_545 1_645 ?
C28 Cs1C N8 20.79(11) 1_645 1_645 ?
O4W Cs1C N8 92.54(11) 2_757 1_645 ?
O5 Cs1C N8 103.54(11) . 1_645 ?
O6W Cs1C O4W 83.23(12) . 1_455 ?
O5W Cs1C O4W 64.70(11) 1_455 1_455 ?
O7W Cs1C O4W 108.92(12) 1_545 1_455 ?
O9 Cs1C O4W 44.69(9) 1_545 1_455 ?
C28 Cs1C O4W 125.58(14) 1_645 1_455 ?
O4W Cs1C O4W 97.40(12) 2_757 1_455 ?
O5 Cs1C O4W 110.23(11) . 1_455 ?
N8 Cs1C O4W 140.28(12) 1_645 1_455 ?
O6W Cs1C Cs3 132.12(11) . 1_455 ?
O5W Cs1C Cs3 39.02(8) 1_455 1_455 ?
O7W Cs1C Cs3 70.52(8) 1_545 1_455 ?
O9 Cs1C Cs3 38.36(6) 1_545 1_455 ?
C28 Cs1C Cs3 130.71(12) 1_645 1_455 ?
O4W Cs1C Cs3 117.61(9) 2_757 1_455 ?
O5 Cs1C Cs3 93.18(7) . 1_455 ?
N8 Cs1C Cs3 148.36(10) 1_645 1_455 ?
O4W Cs1C Cs3 50.08(7) 1_455 1_455 ?
O6W Cs1C Cs1C 71.71(10) . 2_657 ?
O5W Cs1C Cs1C 63.69(10) 1_455 2_657 ?
O7W Cs1C Cs1C 152.04(12) 1_545 2_657 ?
O9 Cs1C Cs1C 92.22(10) 1_545 2_657 ?
C28 Cs1C Cs1C 136.27(13) 1_645 2_657 ?
O4W Cs1C Cs1C 49.61(9) 2_757 2_657 ?
O5 Cs1C Cs1C 74.20(9) . 2_657 ?
N8 Cs1C Cs1C 128.60(11) 1_645 2_657 ?
O4W Cs1C Cs1C 47.78(8) 1_455 2_657 ?
Cs3 Cs1C Cs1C 81.56(6) 1_455 2_657 ?
O6W Cs1C H2WB 121.7 . . ?
O5W Cs1C H2WB 101.6 1_455 . ?
O7W Cs1C H2WB 36.7 1_545 . ?
O9 Cs1C H2WB 101.7 1_545 . ?
C28 Cs1C H2WB 59.7 1_645 . ?
O4W Cs1C H2WB 113.2 2_757 . ?
O5 Cs1C H2WB 82.9 . . ?
N8 Cs1C H2WB 58.6 1_645 . ?
O4W Cs1C H2WB 144.6 1_455 . ?
Cs3 Cs1C H2WB 98.0 1_455 . ?
Cs1C Cs1C H2WB 157.0 2_657 . ?
O6W Cs1C H6WA 11.4 . . ?
O5W Cs1C H6WA 141.6 1_455 . ?
O7W Cs1C H6WA 116.3 1_545 . ?
O9 Cs1C H6WA 94.7 1_545 . ?
C28 Cs1C H6WA 57.5 1_645 . ?
O4W Cs1C H6WA 84.0 2_757 . ?
O5 Cs1C H6WA 126.6 . . ?
N8 Cs1C H6WA 60.4 1_645 . ?
O4W Cs1C H6WA 82.5 1_455 . ?
Cs3 Cs1C H6WA 128.0 1_455 . ?
Cs1C Cs1C H6WA 79.7 2_657 . ?
H2WB Cs1C H6WA 116.8 . . ?
O6W Cs1C H6WB 15.2 . . ?
O5W Cs1C H6WB 120.2 1_455 . ?
O7W Cs1C H6WB 140.9 1_545 . ?
O9 Cs1C H6WB 102.8 1_545 . ?
C28 Cs1C H6WB 79.7 1_645 . ?
O4W Cs1C H6WB 63.1 2_757 . ?
O5 Cs1C H6WB 107.0 . . ?
N8 Cs1C H6WB 76.7 1_645 . ?
O4W Cs1C H6WB 73.9 1_455 . ?
Cs3 Cs1C H6WB 124.0 1_455 . ?
Cs1C Cs1C H6WB 56.6 2_657 . ?
H2WB Cs1C H6WB 135.3 . . ?
H6WA Cs1C H6WB 24.7 . . ?
O1 V1 O2 107.51(17) . . ?
O1 V1 O3 105.91(16) . . ?
O2 V1 O3 95.33(15) . . ?
O1 V1 O4 105.83(16) . . ?
O2 V1 O4 92.68(15) . . ?
O3 V1 O4 143.08(14) . . ?
O1 V1 N1 104.12(16) . . ?
O2 V1 N1 148.09(17) . . ?
O3 V1 N1 79.82(14) . . ?
O4 V1 N1 74.58(14) . . ?
V1 O1 Cs3 123.39(15) . 1_455 ?
V1 O1 Cs1A 105.27(15) . 1_455 ?
Cs3 O1 Cs1A 128.87(12) 1_455 1_455 ?
V1 O1 Cs1B 96.7(12) . 1_455 ?
Cs3 O1 Cs1B 136.5(11) 1_455 1_455 ?
Cs1A O1 Cs1B 8.7(12) 1_455 1_455 ?
O3 C1 C5 118.0(4) . . ?
O3 C1 C6 120.8(4) . . ?
C5 C1 C6 120.8(4) . . ?
C7 N1 N2 115.9(4) . . ?
C7 N1 V1 129.5(3) . . ?
N2 N1 V1 114.4(3) . . ?
Cs2 O1WA H1A 95.3 1_445 . ?
Cs2 O1WA H1B 52.0 1_445 . ?
H1A O1WA H1B 107.7 . . ?
Cs2 O1WB H1C 97.9 . . ?
Cs2 O1WB H1D 121.8 . . ?
H1C O1WB H1D 107.7 . . ?
O2WB Cs2 O1WB 79.2(3) 2_656 . ?
O2WB Cs2 O2 84.5(3) 2_656 2_556 ?
O1WB Cs2 O2 152.72(18) . 2_556 ?
O2WB Cs2 O6 137.9(3) 2_656 . ?
O1WB Cs2 O6 81.59(16) . . ?
O2 Cs2 O6 124.37(10) 2_556 . ?
O2WB Cs2 O4 117.9(3) 2_656 2_556 ?
O1WB Cs2 O4 120.8(2) . 2_556 ?
O2 Cs2 O4 50.11(8) 2_556 2_556 ?
O6 Cs2 O4 104.19(9) . 2_556 ?
O2WB Cs2 O1WA 87.0(3) 2_656 1_665 ?
O1WB Cs2 O1WA 19.5(2) . 1_665 ?
O2 Cs2 O1WA 139.2(2) 2_556 1_665 ?
O6 Cs2 O1WA 87.08(18) . 1_665 ?
O4 Cs2 O1WA 101.4(2) 2_556 1_665 ?
O2WB Cs2 O2WA 14.6(3) 2_656 2_656 ?
O1WB Cs2 O2WA 93.20(18) . 2_656 ?
O2 Cs2 O2WA 73.27(10) 2_556 2_656 ?
O6 Cs2 O2WA 137.89(11) . 2_656 ?
O4 Cs2 O2WA 113.96(10) 2_556 2_656 ?
O1WA Cs2 O2WA 101.67(19) 1_665 2_656 ?
O2WB Cs2 N8 55.0(3) 2_656 2_566 ?
O1WB Cs2 N8 77.10(18) . 2_566 ?
O2 Cs2 N8 75.63(10) 2_556 2_566 ?
O6 Cs2 N8 151.84(10) . 2_566 ?
O4 Cs2 N8 72.23(9) 2_556 2_566 ?
O1WA Cs2 N8 66.97(18) 1_665 2_566 ?
O2WA Cs2 N8 62.23(10) 2_656 2_566 ?
O2WB Cs2 O2 57.2(3) 2_656 1_655 ?
O1WB Cs2 O2 106.0(2) . 1_655 ?
O2 Cs2 O2 82.62(8) 2_556 1_655 ?
O6 Cs2 O2 93.51(9) . 1_655 ?
O4 Cs2 O2 131.57(8) 2_556 1_655 ?
O1WA Cs2 O2 124.5(2) 1_665 1_655 ?
O2WA Cs2 O2 47.67(9) 2_656 1_655 ?
N8 Cs2 O2 109.86(9) 2_566 1_655 ?
O2WB Cs2 O2WA 102.3(3) 2_656 . ?
O1WB Cs2 O2WA 159.9(2) . . ?
O2 Cs2 O2WA 45.83(9) 2_556 . ?
O6 Cs2 O2WA 84.27(10) . . ?
O4 Cs2 O2WA 76.57(9) 2_556 . ?
O1WA Cs2 O2WA 170.30(17) 1_665 . ?
O2WA Cs2 O2WA 87.72(10) 2_656 . ?
N8 Cs2 O2WA 120.51(10) 2_566 . ?
O2 Cs2 O2WA 60.59(8) 1_655 . ?
O2WB Cs2 Cs1B 103.5(3) 2_656 . ?
O1WB Cs2 Cs1B 119.7(7) . . ?
O2 Cs2 Cs1B 85.2(7) 2_556 . ?
O6 Cs2 Cs1B 56.1(5) . . ?
O4 Cs2 Cs1B 110.6(6) 2_556 . ?
O1WA Cs2 Cs1B 135.5(7) 1_665 . ?
O2WA Cs2 Cs1B 92.9(2) 2_656 . ?
N8 Cs2 Cs1B 152.0(4) 2_566 . ?
O2 Cs2 Cs1B 46.39(18) 1_655 . ?
O2WA Cs2 Cs1B 40.2(7) . . ?
O2WB Cs2 V1 97.1(3) 2_656 2_556 ?
O1WB Cs2 V1 140.0(2) . 2_556 ?
O2 Cs2 V1 22.30(6) 2_556 2_556 ?
O6 Cs2 V1 121.10(7) . 2_556 ?
O4 Cs2 V1 28.30(6) 2_556 2_556 ?
O1WA Cs2 V1 121.8(2) 1_665 2_556 ?
O2WA Cs2 V1 89.19(8) 2_656 2_556 ?
N8 Cs2 V1 68.86(7) 2_566 2_556 ?
O2 Cs2 V1 104.91(6) 1_655 2_556 ?
O2WA Cs2 V1 60.11(7) . 2_556 ?
Cs1B Cs2 V1 100.0(7) . 2_556 ?
O2WB Cs2 H1C 90.2 2_656 . ?
O1WB Cs2 H1C 15.9 . . ?
O2 Cs2 H1C 168.4 2_556 . ?
O6 Cs2 H1C 65.9 . . ?
O4 Cs2 H1C 125.3 2_556 . ?
O1WA Cs2 H1C 29.7 1_665 . ?
O2WA Cs2 H1C 103.0 2_656 . ?
N8 Cs2 H1C 92.9 2_566 . ?
O2 Cs2 H1C 103.1 1_655 . ?
O2WA Cs2 H1C 145.8 . . ?
Cs1B Cs2 H1C 106.1 . . ?
V1 Cs2 H1C 150.4 2_556 . ?
O2WB Cs2 H1D 67.3 2_656 . ?
O1WB Cs2 H1D 12.4 . . ?
O2 Cs2 H1D 146.6 2_556 . ?
O6 Cs2 H1D 89.0 . . ?
O4 Cs2 H1D 128.7 2_556 . ?
O1WA Cs2 H1D 28.8 1_665 . ?
O2WA Cs2 H1D 81.0 2_656 . ?
N8 Cs2 H1D 73.7 2_566 . ?
O2 Cs2 H1D 95.7 1_655 . ?
O2WA Cs2 H1D 154.7 . . ?
Cs1B Cs2 H1D 117.5 . . ?
V1 Cs2 H1D 141.5 2_556 . ?
H1C Cs2 H1D 24.1 . . ?
O2WB Cs2 H2WA 103.9 2_656 . ?
O1WB Cs2 H2WA 170.3 . . ?
O2 Cs2 H2WA 36.7 2_556 . ?
O6 Cs2 H2WA 90.2 . . ?
O4 Cs2 H2WA 66.2 2_556 . ?
O1WA Cs2 H2WA 166.2 1_665 . ?
O2WA Cs2 H2WA 89.4 2_656 . ?
N8 Cs2 H2WA 112.3 2_566 . ?
O2 Cs2 H2WA 69.1 1_655 . ?
O2WA Cs2 H2WA 10.9 . . ?
Cs1B Cs2 H2WA 50.7 . . ?
V1 Cs2 H2WA 49.4 2_556 . ?
H1C Cs2 H2WA 154.8 . . ?
H1D Cs2 H2WA 164.7 . . ?
O6 V2 O5 108.3(2) . . ?
O6 V2 O7 101.82(16) . . ?
O5 V2 O7 93.40(16) . . ?
O6 V2 O8 101.22(17) . . ?
O5 V2 O8 94.07(16) . . ?
O7 V2 O8 152.11(14) . . ?
O6 V2 N3 118.09(19) . . ?
O5 V2 N3 133.46(17) . . ?
O7 V2 N3 80.55(14) . . ?
O8 V2 N3 74.83(14) . . ?
V1 O2 Cs1B 105.6(14) . 1_455 ?
V1 O2 Cs2 112.97(15) . 2_556 ?
Cs1B O2 Cs2 92.5(8) 1_455 2_556 ?
V1 O2 Cs1A 97.09(15) . 1_455 ?
Cs1B O2 Cs1A 8.5(14) 1_455 1_455 ?
Cs2 O2 Cs1A 96.50(9) 2_556 1_455 ?
V1 O2 Cs2 149.59(16) . 1_455 ?
Cs1B O2 Cs2 73.6(11) 1_455 1_455 ?
Cs2 O2 Cs2 97.38(8) 2_556 1_455 ?
Cs1A O2 Cs2 80.59(8) 1_455 1_455 ?
O7 C2 C3 121.2(4) . . ?
O7 C2 C6 117.4(4) . . ?
C3 C2 C6 121.2(4) . . ?
C9 N2 N1 109.4(4) . . ?
O2WB O2WA Cs1B 106.2(8) . . ?
O2WB O2WA Cs1A 103.5(6) . . ?
Cs1B O2WA Cs1A 5.3(9) . . ?
O2WB O2WA Cs2 30.3(5) . 2_656 ?
Cs1B O2WA Cs2 97.6(3) . 2_656 ?
Cs1A O2WA Cs2 97.51(11) . 2_656 ?
O2WB O2WA Cs2 122.5(6) . . ?
Cs1B O2WA Cs2 73.7(9) . . ?
Cs1A O2WA Cs2 78.94(10) . . ?
Cs2 O2WA Cs2 92.28(10) 2_656 . ?
O2WB O2WA H2WA 116.4 . . ?
Cs1B O2WA H2WA 117.9 . . ?
Cs1A O2WA H2WA 123.0 . . ?
Cs2 O2WA H2WA 97.7 2_656 . ?
Cs2 O2WA H2WA 45.9 . . ?
O2WB O2WA H2WB 124.5 . . ?
Cs1B O2WA H2WB 79.0 . . ?
Cs1A O2WA H2WB 76.7 . . ?
Cs2 O2WA H2WB 152.9 2_656 . ?
Cs2 O2WA H2WB 112.1 . . ?
H2WA O2WA H2WB 107.7 . . ?
O2WA O2WB Cs2 135.1(8) . 2_656 ?
O2WA O2WB Cs1B 53.8(9) . . ?
Cs2 O2WB Cs1B 106.8(5) 2_656 . ?
O2WA O2WB Cs1A 58.5(5) . . ?
Cs2 O2WB Cs1A 106.4(4) 2_656 . ?
Cs1B O2WB Cs1A 6.1(10) . . ?
O2WA O2WB H2WC 103.6 . . ?
Cs2 O2WB H2WC 111.2 2_656 . ?
Cs1B O2WB H2WC 139.7 . . ?
Cs1A O2WB H2WC 137.6 . . ?
O2WA O2WB H2WD 130.8 . . ?
Cs2 O2WB H2WD 44.3 2_656 . ?
Cs1B O2WB H2WD 78.2 . . ?
Cs1A O2WB H2WD 74.6 . . ?
H2WC O2WB H2WD 121.8 . . ?
O1 Cs3 O9 133.05(9) 1_655 1_645 ?
O1 Cs3 O3W 134.95(9) 1_655 . ?
O9 Cs3 O3W 91.99(10) 1_645 . ?
O1 Cs3 N9 67.82(10) 1_655 2_767 ?
O9 Cs3 N9 149.47(10) 1_645 2_767 ?
O3W Cs3 N9 71.92(11) . 2_767 ?
O1 Cs3 O5W 114.53(10) 1_655 . ?
O9 Cs3 O5W 77.68(9) 1_645 . ?
O3W Cs3 O5W 69.79(10) . . ?
N9 Cs3 O5W 72.48(10) 2_767 . ?
O1 Cs3 O12 92.33(9) 1_655 1_645 ?
O9 Cs3 O12 49.36(9) 1_645 1_645 ?
O3W Cs3 O12 124.47(10) . 1_645 ?
N9 Cs3 O12 159.67(10) 2_767 1_645 ?
O5W Cs3 O12 122.36(9) . 1_645 ?
O1 Cs3 O3W 63.17(9) 1_655 2_757 ?
O9 Cs3 O3W 131.28(10) 1_645 2_757 ?
O3W Cs3 O3W 88.01(10) . 2_757 ?
N9 Cs3 O3W 75.32(11) 2_767 2_757 ?
O5W Cs3 O3W 145.19(10) . 2_757 ?
O12 Cs3 O3W 92.19(9) 1_645 2_757 ?
O1 Cs3 O4W 176.26(10) 1_655 . ?
O9 Cs3 O4W 46.51(9) 1_645 . ?
O3W Cs3 O4W 45.81(9) . . ?
N9 Cs3 O4W 110.97(10) 2_767 . ?
O5W Cs3 O4W 61.86(10) . . ?
O12 Cs3 O4W 89.12(9) 1_645 . ?
O3W Cs3 O4W 120.23(10) 2_757 . ?
O1 Cs3 V3 115.18(6) 1_655 1_645 ?
O9 Cs3 V3 20.87(7) 1_645 1_645 ?
O3W Cs3 V3 108.62(7) . 1_645 ?
N9 Cs3 V3 167.10(9) 2_767 1_645 ?
O5W Cs3 V3 95.40(7) . 1_645 ?
O12 Cs3 V3 28.80(6) 1_645 1_645 ?
O3W Cs3 V3 117.47(7) 2_757 1_645 ?
O4W Cs3 V3 65.18(6) . 1_645 ?
O1 Cs3 V1 19.04(6) 1_655 1_655 ?
O9 Cs3 V1 118.19(7) 1_645 1_655 ?
O3W Cs3 V1 147.05(7) . 1_655 ?
N9 Cs3 V1 75.20(8) 2_767 1_655 ?
O5W Cs3 V1 102.24(7) . 1_655 ?
O12 Cs3 V1 87.32(6) 1_645 1_655 ?
O3W Cs3 V1 81.72(7) 2_757 1_655 ?
O4W Cs3 V1 157.90(7) . 1_655 ?
V3 Cs3 V1 103.879(18) 1_645 1_655 ?
O1 Cs3 Cs3 99.65(6) 1_655 2_757 ?
O9 Cs3 Cs3 119.21(7) 1_645 2_757 ?
O3W Cs3 Cs3 44.68(7) . 2_757 ?
N9 Cs3 Cs3 66.95(9) 2_767 2_757 ?
O5W Cs3 Cs3 109.90(7) . 2_757 ?
O12 Cs3 Cs3 114.55(6) 1_645 2_757 ?
O3W Cs3 Cs3 43.34(7) 2_757 2_757 ?
O4W Cs3 Cs3 82.85(7) . 2_757 ?
V3 Cs3 Cs3 122.946(17) 1_645 2_757 ?
V1 Cs3 Cs3 118.358(15) 1_655 2_757 ?
O1 Cs3 Cs1C 126.32(7) 1_655 1_655 ?
O9 Cs3 Cs1C 45.34(7) 1_645 1_655 ?
O3W Cs3 Cs1C 83.26(8) . 1_655 ?
N9 Cs3 Cs1C 105.70(9) 2_767 1_655 ?
O5W Cs3 Cs1C 33.38(7) . 1_655 ?
O12 Cs3 Cs1C 89.33(7) 1_645 1_655 ?
O3W Cs3 Cs1C 170.34(8) 2_757 1_655 ?
O4W Cs3 Cs1C 50.23(8) . 1_655 ?
V3 Cs3 Cs1C 62.03(4) 1_645 1_655 ?
V1 Cs3 Cs1C 107.89(4) 1_655 1_655 ?
Cs3 Cs3 Cs1C 127.81(4) 2_757 1_655 ?
O1 Cs3 H3WA 150.0 1_655 . ?
O9 Cs3 H3WA 76.9 1_645 . ?
O3W Cs3 H3WA 15.2 . . ?
N9 Cs3 H3WA 86.3 2_767 . ?
O5W Cs3 H3WA 68.7 . . ?
O12 Cs3 H3WA 111.4 1_645 . ?
O3W Cs3 H3WA 96.5 2_757 . ?
O4W Cs3 H3WA 31.2 . . ?
V3 Cs3 H3WA 93.5 1_645 . ?
V1 Cs3 H3WA 161.3 1_655 . ?
Cs3 Cs3 H3WA 54.4 2_757 . ?
Cs1C Cs3 H3WA 74.0 1_655 . ?
O1 Cs3 H4WB 166.7 1_655 . ?
O9 Cs3 H4WB 35.1 1_645 . ?
O3W Cs3 H4WB 57.5 . . ?
N9 Cs3 H4WB 120.2 2_767 . ?
O5W Cs3 H4WB 62.2 . . ?
O12 Cs3 H4WB 80.1 1_645 . ?
O3W Cs3 H4WB 127.5 2_757 . ?
O4W Cs3 H4WB 11.7 . . ?
V3 Cs3 H4WB 54.5 1_645 . ?
V1 Cs3 H4WB 148.2 1_655 . ?
Cs3 Cs3 H4WB 93.4 2_757 . ?
Cs1C Cs3 H4WB 43.4 1_655 . ?
H3WA Cs3 H4WB 42.9 . . ?
O10 V3 O9 108.88(18) . . ?
O10 V3 O11 104.94(16) . . ?
O9 V3 O11 94.96(16) . . ?
O10 V3 O12 105.29(16) . . ?
O9 V3 O12 92.26(15) . . ?
O11 V3 O12 144.64(15) . . ?
O10 V3 N5 105.50(17) . . ?
O9 V3 N5 145.33(17) . . ?
O11 V3 N5 80.23(15) . . ?
O12 V3 N5 74.38(14) . . ?
C1 O3 V1 129.0(3) . . ?
Cs3 O3W Cs3 91.99(10) . 2_757 ?
Cs3 O3W Cs1A 143.39(13) . 2_757 ?
Cs3 O3W Cs1A 107.85(11) 2_757 2_757 ?
Cs3 O3W H3WA 87.0 . . ?
Cs3 O3W H3WA 124.2 2_757 . ?
Cs1A O3W H3WA 56.4 2_757 . ?
Cs3 O3W H3WB 125.1 . . ?
Cs3 O3W H3WB 117.6 2_757 . ?
Cs1A O3W H3WB 72.7 2_757 . ?
H3WA O3W H3WB 107.7 . . ?
C15 N3 N4 113.8(4) . . ?
C15 N3 V2 131.1(3) . . ?
N4 N3 V2 114.6(3) . . ?
C2 C3 C4 118.5(4) . . ?
C2 C3 C15 120.5(4) . . ?
C4 C3 C15 121.0(4) . . ?
C9 O4 V1 118.5(3) . . ?
C9 O4 Cs2 135.8(3) . 2_556 ?
V1 O4 Cs2 102.62(12) . 2_556 ?
Cs1A O4W Cs1C 51.66(8) 2_757 2_757 ?
Cs1A O4W Cs3 122.33(12) 2_757 . ?
Cs1C O4W Cs3 117.74(12) 2_757 . ?
Cs1A O4W Cs1C 134.04(15) 2_757 1_655 ?
Cs1C O4W Cs1C 82.60(12) 2_757 1_655 ?
Cs3 O4W Cs1C 79.69(9) . 1_655 ?
Cs1A O4W H4WA 75.5 2_757 . ?
Cs1C O4W H4WA 78.4 2_757 . ?
Cs3 O4W H4WA 160.6 . . ?
Cs1C O4W H4WA 92.8 1_655 . ?
Cs1A O4W H4WB 173.4 2_757 . ?
Cs1C O4W H4WB 134.2 2_757 . ?
Cs3 O4W H4WB 53.7 . . ?
Cs1C O4W H4WB 52.3 1_655 . ?
H4WA O4W H4WB 107.7 . . ?
C17 N4 N3 108.2(4) . . ?
O11 C4 C5 120.4(4) . . ?
O11 C4 C3 119.3(4) . . ?
C5 C4 C3 120.2(4) . . ?
V2 O5 Cs1A 114.70(18) . . ?
V2 O5 Cs1B 106.8(11) . . ?
Cs1A O5 Cs1B 9.1(13) . . ?
V2 O5 Cs1C 137.34(17) . . ?
Cs1A O5 Cs1C 54.25(7) . . ?
Cs1B O5 Cs1C 56.4(4) . . ?
Cs1C O5W Cs3 107.59(13) 1_655 . ?
Cs1C O5W H5WA 118.9 1_655 . ?
Cs3 O5W H5WA 101.5 . . ?
Cs1C O5W H5WB 88.5 1_655 . ?
Cs3 O5W H5WB 131.5 . . ?
H5WA O5W H5WB 110.1 . . ?
C23 N5 N6 114.5(4) . . ?
C23 N5 V3 129.7(3) . . ?
N6 N5 V3 115.7(3) . . ?
C4 C5 C1 119.7(4) . . ?
C4 C5 C23 121.1(4) . . ?
C1 C5 C23 119.2(4) . . ?
V2 O6 Cs2 170.6(2) . . ?
V2 O6 Cs1B 97.5(11) . . ?
Cs2 O6 Cs1B 74.9(12) . . ?
V2 O6 Cs1A 90.88(17) . . ?
Cs2 O6 Cs1A 81.86(9) . . ?
Cs1B O6 Cs1A 7.8(13) . . ?
C25 N6 N5 109.2(4) . . ?
C1 C6 C2 118.2(4) . . ?
C1 C6 C7 120.3(4) . . ?
C2 C6 C7 121.3(4) . . ?
Cs1C O6W H6WA 127.8 . . ?
Cs1C O6W H6WB 105.4 . . ?
H6WA O6W H6WB 113.1 . . ?
C2 O7 V2 133.6(3) . . ?
C13 N7 C14 117.4(5) . . ?
N1 C7 C6 119.3(4) . . ?
N1 C7 C8 119.9(4) . . ?
C6 C7 C8 120.6(4) . . ?
Cs1C O7W H7WA 123.1 1_565 . ?
Cs1C O7W H7WB 80.5 1_565 . ?
H7WA O7W H7WB 107.6 . . ?
C17 O8 V2 118.1(3) . . ?
C27 N8 C28 116.8(4) . . ?
C27 N8 Cs1A 120.7(3) . 1_465 ?
C28 N8 Cs1A 115.8(3) . 1_465 ?
C27 N8 Cs1B 126.7(9) . 1_465 ?
C28 N8 Cs1B 113.5(5) . 1_465 ?
Cs1A N8 Cs1B 9.3(14) 1_465 1_465 ?
C27 N8 Cs2 101.2(3) . 2_566 ?
C28 N8 Cs2 103.8(3) . 2_566 ?
Cs1A N8 Cs2 91.03(11) 1_465 2_566 ?
Cs1B N8 Cs2 82.8(13) 1_465 2_566 ?
C27 N8 Cs1C 133.5(3) . 1_465 ?
C28 N8 Cs1C 68.2(3) . 1_465 ?
Cs1A N8 Cs1C 52.48(8) 1_465 1_465 ?
Cs1B N8 Cs1C 55.3(6) 1_465 1_465 ?
Cs2 N8 Cs1C 123.31(12) 2_566 1_465 ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
V3 O9 Cs3 117.59(16) . 1_465 ?
V3 O9 Cs1C 127.00(17) . 1_565 ?
Cs3 O9 Cs1C 96.30(10) 1_465 1_565 ?
N2 C9 O4 122.9(4) . . ?
N2 C9 C10 119.1(4) . . ?
O4 C9 C10 118.0(4) . . ?
C22 N9 C21 117.2(4) . . ?
C22 N9 Cs3 124.7(3) . 2_767 ?
C21 N9 Cs3 114.1(3) . 2_767 ?
C11 C10 C14 117.7(4) . . ?
C11 C10 C9 123.0(4) . . ?
C14 C10 C9 119.3(4) . . ?
C4 O11 V3 132.8(3) . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C25 O12 V3 116.8(3) . . ?
C25 O12 Cs3 138.0(3) . 1_465 ?
V3 O12 Cs3 99.77(12) . 1_465 ?
C11 C12 C13 119.3(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N7 C13 C12 123.6(5) . . ?
N7 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N7 C14 C10 123.2(5) . . ?
N7 C14 H14 118.4 . . ?
C10 C14 H14 118.4 . . ?
N3 C15 C3 120.6(4) . . ?
N3 C15 C16 119.3(4) . . ?
C3 C15 C16 120.1(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C17 N4 124.2(4) . . ?
O8 C17 C18 117.5(4) . . ?
N4 C17 C18 118.3(4) . . ?
C22 C18 C19 118.0(4) . . ?
C22 C18 C17 121.7(4) . . ?
C19 C18 C17 120.3(4) . . ?
C20 C19 C18 119.0(5) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 118.4(5) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
N9 C21 C20 123.4(5) . . ?
N9 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
N9 C22 C18 124.0(5) . . ?
N9 C22 H22 118.0 . . ?
C18 C22 H22 118.0 . . ?
N5 C23 C5 119.8(4) . . ?
N5 C23 C24 119.5(4) . . ?
C5 C23 C24 120.6(4) . . ?
C23 C24 Cs1A 160.5(3) . 1_455 ?
C23 C24 Cs1B 163.4(4) . 1_455 ?
Cs1A C24 Cs1B 7.7(12) 1_455 1_455 ?
C23 C24 H24A 111(3) . . ?
Cs1A C24 H24A 50(3) 1_455 . ?
Cs1B C24 H24A 56(4) 1_455 . ?
C23 C24 H24B 111(3) . . ?
Cs1A C24 H24B 83(3) 1_455 . ?
Cs1B C24 H24B 85(3) 1_455 . ?
H24A C24 H24B 109(4) . . ?
C23 C24 H24C 107(4) . . ?
Cs1A C24 H24C 80(4) 1_455 . ?
Cs1B C24 H24C 73(4) 1_455 . ?
H24A C24 H24C 109(5) . . ?
H24B C24 H24C 110(5) . . ?
N6 C25 O12 123.8(4) . . ?
N6 C25 C26 117.2(4) . . ?
O12 C25 C26 118.9(4) . . ?
C27 C26 C30 117.5(4) . . ?
C27 C26 C25 121.9(4) . . ?
C30 C26 C25 120.6(4) . . ?
N8 C27 C26 124.3(5) . . ?
N8 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
N8 C28 C29 123.0(5) . . ?
N8 C28 Cs1C 91.0(3) . 1_465 ?
C29 C28 Cs1C 121.0(4) . 1_465 ?
N8 C28 Cs1B 48.1(4) . 1_465 ?
C29 C28 Cs1B 162.8(12) . 1_465 ?
Cs1C C28 Cs1B 52.1(6) 1_465 1_465 ?
N8 C28 Cs1A 46.1(2) . 1_465 ?
C29 C28 Cs1A 155.3(4) . 1_465 ?
Cs1C C28 Cs1A 49.28(8) 1_465 1_465 ?
Cs1B C28 Cs1A 7.5(11) 1_465 1_465 ?
N8 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
Cs1C C28 H28 56.0 1_465 . ?
Cs1B C28 H28 72.5 1_465 . ?
Cs1A C28 H28 77.0 1_465 . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C26 118.8(5) . . ?
C29 C30 H30 120.6 . . ?
C26 C30 H30 120.6 . . ?

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
O2 V1 O1 Cs3 158.78(17) . . . 1_455 ?
O3 V1 O1 Cs3 -100.19(18) . . . 1_455 ?
O4 V1 O1 Cs3 60.7(2) . . . 1_455 ?
N1 V1 O1 Cs3 -17.0(2) . . . 1_455 ?
O2 V1 O1 Cs1A -4.79(18) . . . 1_455 ?
O3 V1 O1 Cs1A 96.24(14) . . . 1_455 ?
O4 V1 O1 Cs1A -102.86(14) . . . 1_455 ?
N1 V1 O1 Cs1A 179.48(13) . . . 1_455 ?
O2 V1 O1 Cs1B -3.4(4) . . . 1_455 ?
O3 V1 O1 Cs1B 97.6(4) . . . 1_455 ?
O4 V1 O1 Cs1B -101.5(4) . . . 1_455 ?
N1 V1 O1 Cs1B -179.2(4) . . . 1_455 ?
O1 V1 N1 C7 -82.6(4) . . . . ?
O2 V1 N1 C7 105.1(5) . . . . ?
O3 V1 N1 C7 21.4(4) . . . . ?
O4 V1 N1 C7 174.5(4) . . . . ?
O1 V1 N1 N2 102.3(3) . . . . ?
O2 V1 N1 N2 -70.0(4) . . . . ?
O3 V1 N1 N2 -153.7(3) . . . . ?
O4 V1 N1 N2 -0.6(3) . . . . ?
O2WA Cs1B Cs2 O2WB -93.2(4) . . . 2_656 ?
O2 Cs1B Cs2 O2WB 1.2(9) 1_655 . . 2_656 ?
O5 Cs1B Cs2 O2WB 141.8(6) . . . 2_656 ?
O2WB Cs1B Cs2 O2WB -75.5(5) . . . 2_656 ?
N8 Cs1B Cs2 O2WB -50.8(12) 1_645 . . 2_656 ?
O1 Cs1B Cs2 O2WB 24.0(12) 1_655 . . 2_656 ?
O6 Cs1B Cs2 O2WB 139.2(3) . . . 2_656 ?
V1 Cs1B Cs2 O2WB 14.1(8) 1_655 . . 2_656 ?
C24 Cs1B Cs2 O2WB 73.1(4) 1_655 . . 2_656 ?
C28 Cs1B Cs2 O2WB -73.1(7) 1_645 . . 2_656 ?
V2 Cs1B Cs2 O2WB 141.6(4) . . . 2_656 ?
O2WA Cs1B Cs2 O1WB -178.3(2) . . . . ?
O2 Cs1B Cs2 O1WB -84.0(7) 1_655 . . . ?
O5 Cs1B Cs2 O1WB 56.6(8) . . . . ?
O2WB Cs1B Cs2 O1WB -160.7(4) . . . . ?
N8 Cs1B Cs2 O1WB -135.9(10) 1_645 . . . ?
O1 Cs1B Cs2 O1WB -61.1(10) 1_655 . . . ?
O6 Cs1B Cs2 O1WB 54.0(4) . . . . ?
V1 Cs1B Cs2 O1WB -71.0(7) 1_655 . . . ?
C24 Cs1B Cs2 O1WB -12.0(3) 1_655 . . . ?
C28 Cs1B Cs2 O1WB -158.3(5) 1_645 . . . ?
V2 Cs1B Cs2 O1WB 56.4(4) . . . . ?
O2WA Cs1B Cs2 O2 -10.0(2) . . . 2_556 ?
O2 Cs1B Cs2 O2 84.3(7) 1_655 . . 2_556 ?
O5 Cs1B Cs2 O2 -135.1(8) . . . 2_556 ?
O2WB Cs1B Cs2 O2 7.6(3) . . . 2_556 ?
N8 Cs1B Cs2 O2 32.4(10) 1_645 . . 2_556 ?
O1 Cs1B Cs2 O2 107.2(10) 1_655 . . 2_556 ?
O6 Cs1B Cs2 O2 -137.7(4) . . . 2_556 ?
V1 Cs1B Cs2 O2 97.3(6) 1_655 . . 2_556 ?
C24 Cs1B Cs2 O2 156.3(2) 1_655 . . 2_556 ?
C28 Cs1B Cs2 O2 10.0(5) 1_645 . . 2_556 ?
V2 Cs1B Cs2 O2 -135.3(4) . . . 2_556 ?
O2WA Cs1B Cs2 O6 127.6(4) . . . . ?
O2 Cs1B Cs2 O6 -138.0(10) 1_655 . . . ?
O5 Cs1B Cs2 O6 2.5(4) . . . . ?
O2WB Cs1B Cs2 O6 145.3(6) . . . . ?
N8 Cs1B Cs2 O6 170.0(13) 1_645 . . . ?
O1 Cs1B Cs2 O6 -115.2(13) 1_655 . . . ?
V1 Cs1B Cs2 O6 -125.1(10) 1_655 . . . ?
C24 Cs1B Cs2 O6 -66.1(5) 1_655 . . . ?
C28 Cs1B Cs2 O6 147.7(8) 1_645 . . . ?
V2 Cs1B Cs2 O6 2.36(10) . . . . ?
O2WA Cs1B Cs2 O4 34.0(4) . . . 2_556 ?
O2 Cs1B Cs2 O4 128.4(5) 1_655 . . 2_556 ?
O5 Cs1B Cs2 O4 -91.1(9) . . . 2_556 ?
O2WB Cs1B Cs2 O4 51.7(3) . . . 2_556 ?
N8 Cs1B Cs2 O4 76.4(9) 1_645 . . 2_556 ?
O1 Cs1B Cs2 O4 151.2(8) 1_655 . . 2_556 ?
O6 Cs1B Cs2 O4 -93.6(5) . . . 2_556 ?
V1 Cs1B Cs2 O4 141.3(5) 1_655 . . 2_556 ?
C24 Cs1B Cs2 O4 -159.69(12) 1_655 . . 2_556 ?
C28 Cs1B Cs2 O4 54.1(4) 1_645 . . 2_556 ?
V2 Cs1B Cs2 O4 -91.2(6) . . . 2_556 ?
O2WA Cs1B Cs2 O1WA 167.1(3) . . . 1_665 ?
O2 Cs1B Cs2 O1WA -98.5(6) 1_655 . . 1_665 ?
O5 Cs1B Cs2 O1WA 42.0(9) . . . 1_665 ?
O2WB Cs1B Cs2 O1WA -175.2(3) . . . 1_665 ?
N8 Cs1B Cs2 O1WA -150.5(9) 1_645 . . 1_665 ?
O1 Cs1B Cs2 O1WA -75.7(9) 1_655 . . 1_665 ?
O6 Cs1B Cs2 O1WA 39.5(6) . . . 1_665 ?
V1 Cs1B Cs2 O1WA -85.6(6) 1_655 . . 1_665 ?
C24 Cs1B Cs2 O1WA -26.6(4) 1_655 . . 1_665 ?
C28 Cs1B Cs2 O1WA -172.9(4) 1_645 . . 1_665 ?
V2 Cs1B Cs2 O1WA 41.8(6) . . . 1_665 ?
O2WA Cs1B Cs2 O2WA -83.0(2) . . . 2_656 ?
O2 Cs1B Cs2 O2WA 11.4(7) 1_655 . . 2_656 ?
O5 Cs1B Cs2 O2WA 152.0(7) . . . 2_656 ?
O2WB Cs1B Cs2 O2WA -65.3(3) . . . 2_656 ?
N8 Cs1B Cs2 O2WA -40.6(10) 1_645 . . 2_656 ?
O1 Cs1B Cs2 O2WA 34.2(10) 1_655 . . 2_656 ?
O6 Cs1B Cs2 O2WA 149.4(3) . . . 2_656 ?
V1 Cs1B Cs2 O2WA 24.3(7) 1_655 . . 2_656 ?
C24 Cs1B Cs2 O2WA 83.3(2) 1_655 . . 2_656 ?
C28 Cs1B Cs2 O2WA -62.9(5) 1_645 . . 2_656 ?
V2 Cs1B Cs2 O2WA 151.8(4) . . . 2_656 ?
O2WA Cs1B Cs2 N8 -56.7(11) . . . 2_566 ?
O2 Cs1B Cs2 N8 37.7(17) 1_655 . . 2_566 ?
O5 Cs1B Cs2 N8 178.3(3) . . . 2_566 ?
O2WB Cs1B Cs2 N8 -39.0(13) . . . 2_566 ?
N8 Cs1B Cs2 N8 -14(2) 1_645 . . 2_566 ?
O1 Cs1B Cs2 N8 61(2) 1_655 . . 2_566 ?
O6 Cs1B Cs2 N8 175.7(7) . . . 2_566 ?
V1 Cs1B Cs2 N8 50.6(16) 1_655 . . 2_566 ?
C24 Cs1B Cs2 N8 109.6(12) 1_655 . . 2_566 ?
C28 Cs1B Cs2 N8 -36.6(15) 1_645 . . 2_566 ?
V2 Cs1B Cs2 N8 178.1(7) . . . 2_566 ?
O2WA Cs1B Cs2 O2 -94.4(8) . . . 1_655 ?
O5 Cs1B Cs2 O2 140.5(14) . . . 1_655 ?
O2WB Cs1B Cs2 O2 -76.7(6) . . . 1_655 ?
N8 Cs1B Cs2 O2 -52.0(4) 1_645 . . 1_655 ?
O1 Cs1B Cs2 O2 22.8(3) 1_655 . . 1_655 ?
O6 Cs1B Cs2 O2 138.0(10) . . . 1_655 ?
V1 Cs1B Cs2 O2 12.92(9) 1_655 . . 1_655 ?
C24 Cs1B Cs2 O2 71.9(5) 1_655 . . 1_655 ?
C28 Cs1B Cs2 O2 -74.3(5) 1_645 . . 1_655 ?
V2 Cs1B Cs2 O2 140.4(11) . . . 1_655 ?
O2 Cs1B Cs2 O2WA 94.4(7) 1_655 . . . ?
O5 Cs1B Cs2 O2WA -125.1(8) . . . . ?
O2WB Cs1B Cs2 O2WA 17.7(3) . . . . ?
N8 Cs1B Cs2 O2WA 42.4(10) 1_645 . . . ?
O1 Cs1B Cs2 O2WA 117.2(11) 1_655 . . . ?
O6 Cs1B Cs2 O2WA -127.6(4) . . . . ?
V1 Cs1B Cs2 O2WA 107.3(7) 1_655 . . . ?
C24 Cs1B Cs2 O2WA 166.3(4) 1_655 . . . ?
C28 Cs1B Cs2 O2WA 20.1(4) 1_645 . . . ?
V2 Cs1B Cs2 O2WA -125.2(4) . . . . ?
O2WA Cs1B Cs2 V1 6.7(3) . . . 2_556 ?
O2 Cs1B Cs2 V1 101.1(6) 1_655 . . 2_556 ?
O5 Cs1B Cs2 V1 -118.4(8) . . . 2_556 ?
O2WB Cs1B Cs2 V1 24.4(3) . . . 2_556 ?
N8 Cs1B Cs2 V1 49.1(10) 1_645 . . 2_556 ?
O1 Cs1B Cs2 V1 123.9(10) 1_655 . . 2_556 ?
O6 Cs1B Cs2 V1 -120.9(4) . . . 2_556 ?
V1 Cs1B Cs2 V1 114.0(6) 1_655 . . 2_556 ?
C24 Cs1B Cs2 V1 173.03(17) 1_655 . . 2_556 ?
C28 Cs1B Cs2 V1 26.8(5) 1_645 . . 2_556 ?
V2 Cs1B Cs2 V1 -118.5(4) . . . 2_556 ?
O1 V1 O2 Cs1B 3.8(4) . . . 1_455 ?
O3 V1 O2 Cs1B -104.7(3) . . . 1_455 ?
O4 V1 O2 Cs1B 111.4(3) . . . 1_455 ?
N1 V1 O2 Cs1B 176.0(4) . . . 1_455 ?
O1 V1 O2 Cs2 -95.78(18) . . . 2_556 ?
O3 V1 O2 Cs2 155.66(15) . . . 2_556 ?
O4 V1 O2 Cs2 11.74(17) . . . 2_556 ?
N1 V1 O2 Cs2 76.4(3) . . . 2_556 ?
O1 V1 O2 Cs1A 4.39(17) . . . 1_455 ?
O3 V1 O2 Cs1A -104.17(13) . . . 1_455 ?
O4 V1 O2 Cs1A 111.91(13) . . . 1_455 ?
N1 V1 O2 Cs1A 176.5(2) . . . 1_455 ?
O1 V1 O2 Cs2 87.9(4) . . . 1_455 ?
O3 V1 O2 Cs2 -20.7(4) . . . 1_455 ?
O4 V1 O2 Cs2 -164.6(3) . . . 1_455 ?
N1 V1 O2 Cs2 -100.0(4) . . . 1_455 ?
C7 N1 N2 C9 -176.8(4) . . . . ?
V1 N1 N2 C9 -1.0(5) . . . . ?
O2 Cs1B O2WA O2WB 59.1(10) 1_655 . . . ?
O5 Cs1B O2WA O2WB -159.3(14) . . . . ?
N8 Cs1B O2WA O2WB -24.1(8) 1_645 . . . ?
O1 Cs1B O2WA O2WB 26.0(18) 1_655 . . . ?
O6 Cs1B O2WA O2WB 157.2(7) . . . . ?
V1 Cs1B O2WA O2WB 44.6(12) 1_655 . . . ?
C24 Cs1B O2WA O2WB 104.2(9) 1_655 . . . ?
C28 Cs1B O2WA O2WB -41.2(7) 1_645 . . . ?
V2 Cs1B O2WA O2WB 177.6(9) . . . . ?
Cs2 Cs1B O2WA O2WB 119.9(6) . . . . ?
O2 Cs1B O2WA Cs1A 119(3) 1_655 . . . ?
O5 Cs1B O2WA Cs1A -100(4) . . . . ?
O2WB Cs1B O2WA Cs1A 59(3) . . . . ?
N8 Cs1B O2WA Cs1A 35(3) 1_645 . . . ?
O1 Cs1B O2WA Cs1A 86(3) 1_655 . . . ?
O6 Cs1B O2WA Cs1A -143(4) . . . . ?
V1 Cs1B O2WA Cs1A 104(3) 1_655 . . . ?
C24 Cs1B O2WA Cs1A 164(4) 1_655 . . . ?
C28 Cs1B O2WA Cs1A 18(3) 1_645 . . . ?
V2 Cs1B O2WA Cs1A -123(4) . . . . ?
Cs2 Cs1B O2WA Cs1A 179(3) . . . . ?
O2 Cs1B O2WA Cs2 29.4(7) 1_655 . . 2_656 ?
O5 Cs1B O2WA Cs2 171.0(14) . . . 2_656 ?
O2WB Cs1B O2WA Cs2 -29.7(6) . . . 2_656 ?
N8 Cs1B O2WA Cs2 -53.8(5) 1_645 . . 2_656 ?
O1 Cs1B O2WA Cs2 -3.7(15) 1_655 . . 2_656 ?
O6 Cs1B O2WA Cs2 127.5(5) . . . 2_656 ?
V1 Cs1B O2WA Cs2 14.9(9) 1_655 . . 2_656 ?
C24 Cs1B O2WA Cs2 74.5(6) 1_655 . . 2_656 ?
C28 Cs1B O2WA Cs2 -70.9(2) 1_645 . . 2_656 ?
V2 Cs1B O2WA Cs2 147.9(8) . . . 2_656 ?
Cs2 Cs1B O2WA Cs2 90.15(16) . . . 2_656 ?
O2 Cs1B O2WA Cs2 -60.7(6) 1_655 . . . ?
O5 Cs1B O2WA Cs2 80.8(15) . . . . ?
O2WB Cs1B O2WA Cs2 -119.9(6) . . . . ?
N8 Cs1B O2WA Cs2 -144.0(4) 1_645 . . . ?
O1 Cs1B O2WA Cs2 -93.8(14) 1_655 . . . ?
O6 Cs1B O2WA Cs2 37.3(6) . . . . ?
V1 Cs1B O2WA Cs2 -75.2(8) 1_655 . . . ?
C24 Cs1B O2WA Cs2 -15.7(5) 1_655 . . . ?
C28 Cs1B O2WA Cs2 -161.1(2) 1_645 . . . ?
V2 Cs1B O2WA Cs2 57.8(9) . . . . ?
O5 Cs1A O2WA O2WB -166.7(6) . . . . ?
O1 Cs1A O2WA O2WB 35.4(6) 1_655 . . . ?
N8 Cs1A O2WA O2WB -21.1(6) 1_645 . . . ?
O2 Cs1A O2WA O2WB 63.6(6) 1_655 . . . ?
O4W Cs1A O2WA O2WB -112.2(6) 2_757 . . . ?
O3W Cs1A O2WA O2WB -34.3(6) 2_757 . . . ?
O6 Cs1A O2WA O2WB 155.7(6) . . . . ?
V1 Cs1A O2WA O2WB 50.5(6) 1_655 . . . ?
C24 Cs1A O2WA O2WB 107.5(6) 1_655 . . . ?
C28 Cs1A O2WA O2WB -39.6(6) 1_645 . . . ?
O5 Cs1A O2WA Cs1B 72(3) . . . . ?
O1 Cs1A O2WA Cs1B -86(3) 1_655 . . . ?
N8 Cs1A O2WA Cs1B -143(3) 1_645 . . . ?
O2 Cs1A O2WA Cs1B -58(3) 1_655 . . . ?
O4W Cs1A O2WA Cs1B 126(3) 2_757 . . . ?
O3W Cs1A O2WA Cs1B -156(3) 2_757 . . . ?
O2WB Cs1A O2WA Cs1B -122(3) . . . . ?
O6 Cs1A O2WA Cs1B 34(3) . . . . ?
V1 Cs1A O2WA Cs1B -71(3) 1_655 . . . ?
C24 Cs1A O2WA Cs1B -14(3) 1_655 . . . ?
C28 Cs1A O2WA Cs1B -161(3) 1_645 . . . ?
O5 Cs1A O2WA Cs2 163.11(10) . . . 2_656 ?
O1 Cs1A O2WA Cs2 5.20(15) 1_655 . . 2_656 ?
N8 Cs1A O2WA Cs2 -51.29(12) 1_645 . . 2_656 ?
O2 Cs1A O2WA Cs2 33.41(10) 1_655 . . 2_656 ?
O4W Cs1A O2WA Cs2 -142.39(18) 2_757 . . 2_656 ?
O3W Cs1A O2WA Cs2 -64.55(17) 2_757 . . 2_656 ?
O2WB Cs1A O2WA Cs2 -30.2(6) . . . 2_656 ?
O6 Cs1A O2WA Cs2 125.47(11) . . . 2_656 ?
V1 Cs1A O2WA Cs2 20.24(10) 1_655 . . 2_656 ?
C24 Cs1A O2WA Cs2 77.28(14) 1_655 . . 2_656 ?
C28 Cs1A O2WA Cs2 -69.79(13) 1_645 . . 2_656 ?
O5 Cs1A O2WA Cs2 72.25(11) . . . . ?
O1 Cs1A O2WA Cs2 -85.67(10) 1_655 . . . ?
N8 Cs1A O2WA Cs2 -142.15(12) 1_645 . . . ?
O2 Cs1A O2WA Cs2 -57.46(8) 1_655 . . . ?
O4W Cs1A O2WA Cs2 126.7(2) 2_757 . . . ?
O3W Cs1A O2WA Cs2 -155.42(11) 2_757 . . . ?
O2WB Cs1A O2WA Cs2 -121.1(6) . . . . ?
O6 Cs1A O2WA Cs2 34.61(7) . . . . ?
V1 Cs1A O2WA Cs2 -70.62(6) 1_655 . . . ?
C24 Cs1A O2WA Cs2 -13.59(12) 1_655 . . . ?
C28 Cs1A O2WA Cs2 -160.65(13) 1_645 . . . ?
O2WB Cs2 O2WA O2WB -2.7(10) 2_656 . . . ?
O1WB Cs2 O2WA O2WB -94.9(9) . . . . ?
O2 Cs2 O2WA O2WB 66.9(7) 2_556 . . . ?
O6 Cs2 O2WA O2WB -140.5(7) . . . . ?
O4 Cs2 O2WA O2WB 113.4(7) 2_556 . . . ?
O1WA Cs2 O2WA O2WB -167.5(14) 1_665 . . . ?
O2WA Cs2 O2WA O2WB -1.9(7) 2_656 . . . ?
N8 Cs2 O2WA O2WB 53.8(7) 2_566 . . . ?
O2 Cs2 O2WA O2WB -43.2(7) 1_655 . . . ?
Cs1B Cs2 O2WA O2WB -99.1(8) . . . . ?
V1 Cs2 O2WA O2WB 88.5(7) 2_556 . . . ?
O2WB Cs2 O2WA Cs1B 96.5(4) 2_656 . . . ?
O1WB Cs2 O2WA Cs1B 4.2(6) . . . . ?
O2 Cs2 O2WA Cs1B 166.0(3) 2_556 . . . ?
O6 Cs2 O2WA Cs1B -41.3(3) . . . . ?
O4 Cs2 O2WA Cs1B -147.4(3) 2_556 . . . ?
O1WA Cs2 O2WA Cs1B -68.4(14) 1_665 . . . ?
O2WA Cs2 O2WA Cs1B 97.3(3) 2_656 . . . ?
N8 Cs2 O2WA Cs1B 152.9(3) 2_566 . . . ?
O2 Cs2 O2WA Cs1B 56.0(3) 1_655 . . . ?
V1 Cs2 O2WA Cs1B -172.4(3) 2_556 . . . ?
O2WB Cs2 O2WA Cs1A 96.4(3) 2_656 . . . ?
O1WB Cs2 O2WA Cs1A 4.1(5) . . . . ?
O2 Cs2 O2WA Cs1A 165.92(15) 2_556 . . . ?
O6 Cs2 O2WA Cs1A -41.40(9) . . . . ?
O4 Cs2 O2WA Cs1A -147.49(10) 2_556 . . . ?
O1WA Cs2 O2WA Cs1A -68.4(13) 1_665 . . . ?
O2WA Cs2 O2WA Cs1A 97.21(10) 2_656 . . . ?
N8 Cs2 O2WA Cs1A 152.83(9) 2_566 . . . ?
O2 Cs2 O2WA Cs1A 55.91(8) 1_655 . . . ?
Cs1B Cs2 O2WA Cs1A -0.1(3) . . . . ?
V1 Cs2 O2WA Cs1A -172.42(11) 2_556 . . . ?
O2WB Cs2 O2WA Cs2 -0.8(3) 2_656 . . 2_656 ?
O1WB Cs2 O2WA Cs2 -93.1(5) . . . 2_656 ?
O2 Cs2 O2WA Cs2 68.71(12) 2_556 . . 2_656 ?
O6 Cs2 O2WA Cs2 -138.60(11) . . . 2_656 ?
O4 Cs2 O2WA Cs2 115.30(11) 2_556 . . 2_656 ?
O1WA Cs2 O2WA Cs2 -165.6(13) 1_665 . . 2_656 ?
O2WA Cs2 O2WA Cs2 0.0 2_656 . . 2_656 ?
N8 Cs2 O2WA Cs2 55.62(13) 2_566 . . 2_656 ?
O2 Cs2 O2WA Cs2 -41.30(8) 1_655 . . 2_656 ?
Cs1B Cs2 O2WA Cs2 -97.3(3) . . . 2_656 ?
V1 Cs2 O2WA Cs2 90.37(9) 2_556 . . 2_656 ?
Cs1B O2WA O2WB Cs2 -77.0(13) . . . 2_656 ?
Cs1A O2WA O2WB Cs2 -81.7(10) . . . 2_656 ?
Cs2 O2WA O2WB Cs2 3.7(14) . . . 2_656 ?
Cs1A O2WA O2WB Cs1B -4.7(9) . . . . ?
Cs2 O2WA O2WB Cs1B 77.0(13) 2_656 . . . ?
Cs2 O2WA O2WB Cs1B 80.7(10) . . . . ?
Cs1B O2WA O2WB Cs1A 4.7(9) . . . . ?
Cs2 O2WA O2WB Cs1A 81.7(10) 2_656 . . . ?
Cs2 O2WA O2WB Cs1A 85.4(5) . . . . ?
O2 Cs1B O2WB O2WA -116.8(14) 1_655 . . . ?
O5 Cs1B O2WB O2WA 29(2) . . . . ?
N8 Cs1B O2WB O2WA 151.1(10) 1_645 . . . ?
O1 Cs1B O2WB O2WA -157.2(17) 1_655 . . . ?
O6 Cs1B O2WB O2WA -25.5(7) . . . . ?
V1 Cs1B O2WB O2WA -136.6(14) 1_655 . . . ?
C24 Cs1B O2WB O2WA -92(2) 1_655 . . . ?
C28 Cs1B O2WB O2WA 128.2(9) 1_645 . . . ?
V2 Cs1B O2WB O2WA -3.0(11) . . . . ?
Cs2 Cs1B O2WB O2WA -54.5(8) . . . . ?
O2WA Cs1B O2WB Cs2 134.1(8) . . . 2_656 ?
O2 Cs1B O2WB Cs2 17.3(11) 1_655 . . 2_656 ?
O5 Cs1B O2WB Cs2 163(2) . . . 2_656 ?
N8 Cs1B O2WB Cs2 -74.9(6) 1_645 . . 2_656 ?
O1 Cs1B O2WB Cs2 -23.2(15) 1_655 . . 2_656 ?
O6 Cs1B O2WB Cs2 108.5(5) . . . 2_656 ?
V1 Cs1B O2WB Cs2 -2.5(11) 1_655 . . 2_656 ?
C24 Cs1B O2WB Cs2 41.8(18) 1_655 . . 2_656 ?
C28 Cs1B O2WB Cs2 -97.7(5) 1_645 . . 2_656 ?
V2 Cs1B O2WB Cs2 131.1(11) . . . 2_656 ?
Cs2 Cs1B O2WB Cs2 79.6(5) . . . 2_656 ?
O2WA Cs1B O2WB Cs1A -139(3) . . . . ?
O2 Cs1B O2WB Cs1A 104(2) 1_655 . . . ?
O5 Cs1B O2WB Cs1A -110(4) . . . . ?
N8 Cs1B O2WB Cs1A 12(2) 1_645 . . . ?
O1 Cs1B O2WB Cs1A 64(2) 1_655 . . . ?
O6 Cs1B O2WB Cs1A -164(3) . . . . ?
V1 Cs1B O2WB Cs1A 84(2) 1_655 . . . ?
C24 Cs1B O2WB Cs1A 129(3) 1_655 . . . ?
C28 Cs1B O2WB Cs1A -11(2) 1_645 . . . ?
V2 Cs1B O2WB Cs1A -142(3) . . . . ?
Cs2 Cs1B O2WB Cs1A 167(2) . . . . ?
O5 Cs1A O2WB O2WA 16.5(7) . . . . ?
O1 Cs1A O2WB O2WA -147.5(6) 1_655 . . . ?
N8 Cs1A O2WB O2WA 154.4(7) 1_645 . . . ?
O2 Cs1A O2WB O2WA -109.7(6) 1_655 . . . ?
O4W Cs1A O2WB O2WA 100.0(6) 2_757 . . . ?
O3W Cs1A O2WB O2WA 152.7(5) 2_757 . . . ?
O6 Cs1A O2WB O2WA -25.0(6) . . . . ?
V1 Cs1A O2WB O2WA -129.1(6) 1_655 . . . ?
C24 Cs1A O2WB O2WA -81.7(6) 1_655 . . . ?
C28 Cs1A O2WB O2WA 130.5(7) 1_645 . . . ?
O5 Cs1A O2WB Cs2 149.7(2) . . . 2_656 ?
O1 Cs1A O2WB Cs2 -14.2(4) 1_655 . . 2_656 ?
O2WA Cs1A O2WB Cs2 133.3(8) . . . 2_656 ?
N8 Cs1A O2WB Cs2 -72.3(4) 1_645 . . 2_656 ?
O2 Cs1A O2WB Cs2 23.5(3) 1_655 . . 2_656 ?
O4W Cs1A O2WB Cs2 -126.8(3) 2_757 . . 2_656 ?
O3W Cs1A O2WB Cs2 -74.0(4) 2_757 . . 2_656 ?
O6 Cs1A O2WB Cs2 108.2(3) . . . 2_656 ?
V1 Cs1A O2WB Cs2 4.1(3) 1_655 . . 2_656 ?
C24 Cs1A O2WB Cs2 51.5(4) 1_655 . . 2_656 ?
C28 Cs1A O2WB Cs2 -96.2(4) 1_645 . . 2_656 ?
O5 Cs1A O2WB Cs1B 55(2) . . . . ?
O1 Cs1A O2WB Cs1B -109(2) 1_655 . . . ?
O2WA Cs1A O2WB Cs1B 38(2) . . . . ?
N8 Cs1A O2WB Cs1B -167(2) 1_645 . . . ?
O2 Cs1A O2WB Cs1B -71(2) 1_655 . . . ?
O4W Cs1A O2WB Cs1B 138(2) 2_757 . . . ?
O3W Cs1A O2WB Cs1B -169(2) 2_757 . . . ?
O6 Cs1A O2WB Cs1B 13(2) . . . . ?
V1 Cs1A O2WB Cs1B -91(2) 1_655 . . . ?
C24 Cs1A O2WB Cs1B -43(2) 1_655 . . . ?
C28 Cs1A O2WB Cs1B 169(2) 1_645 . . . ?
C5 C1 O3 V1 -138.2(4) . . . . ?
C6 C1 O3 V1 49.0(6) . . . . ?
O1 V1 O3 C1 52.0(4) . . . . ?
O2 V1 O3 C1 161.9(4) . . . . ?
O4 V1 O3 C1 -96.4(4) . . . . ?
N1 V1 O3 C1 -49.9(4) . . . . ?
O1 Cs3 O3W Cs3 47.72(16) 1_655 . . 2_757 ?
O9 Cs3 O3W Cs3 -131.25(10) 1_645 . . 2_757 ?
N9 Cs3 O3W Cs3 75.20(11) 2_767 . . 2_757 ?
O5W Cs3 O3W Cs3 152.66(12) . . . 2_757 ?
O12 Cs3 O3W Cs3 -91.30(11) 1_645 . . 2_757 ?
O3W Cs3 O3W Cs3 0.0 2_757 . . 2_757 ?
O4W Cs3 O3W Cs3 -137.41(17) . . . 2_757 ?
V3 Cs3 O3W Cs3 -118.39(7) 1_645 . . 2_757 ?
V1 Cs3 O3W Cs3 71.43(15) 1_655 . . 2_757 ?
Cs1C Cs3 O3W Cs3 -175.83(9) 1_655 . . 2_757 ?
O1 Cs3 O3W Cs1A 171.85(16) 1_655 . . 2_757 ?
O9 Cs3 O3W Cs1A -7.1(2) 1_645 . . 2_757 ?
N9 Cs3 O3W Cs1A -160.7(2) 2_767 . . 2_757 ?
O5W Cs3 O3W Cs1A -83.2(2) . . . 2_757 ?
O12 Cs3 O3W Cs1A 32.8(3) 1_645 . . 2_757 ?
O3W Cs3 O3W Cs1A 124.1(2) 2_757 . . 2_757 ?
O4W Cs3 O3W Cs1A -13.29(18) . . . 2_757 ?
V3 Cs3 O3W Cs1A 5.7(2) 1_645 . . 2_757 ?
V1 Cs3 O3W Cs1A -164.44(11) 1_655 . . 2_757 ?
Cs3 Cs3 O3W Cs1A 124.1(2) 2_757 . . 2_757 ?
Cs1C Cs3 O3W Cs1A -51.7(2) 1_655 . . 2_757 ?
O6 V2 N3 C15 92.0(4) . . . . ?
O5 V2 N3 C15 -92.2(5) . . . . ?
O7 V2 N3 C15 -6.5(4) . . . . ?
O8 V2 N3 C15 -173.2(5) . . . . ?
O6 V2 N3 N4 -96.5(3) . . . . ?
O5 V2 N3 N4 79.4(4) . . . . ?
O7 V2 N3 N4 165.1(3) . . . . ?
O8 V2 N3 N4 -1.7(3) . . . . ?
O7 C2 C3 C4 -172.4(4) . . . . ?
C6 C2 C3 C4 2.5(7) . . . . ?
O7 C2 C3 C15 8.6(7) . . . . ?
C6 C2 C3 C15 -176.5(4) . . . . ?
O1 V1 O4 C9 -98.6(3) . . . . ?
O2 V1 O4 C9 152.4(3) . . . . ?
O3 V1 O4 C9 49.8(4) . . . . ?
N1 V1 O4 C9 2.1(3) . . . . ?
O1 V1 O4 Cs2 98.13(15) . . . 2_556 ?
O2 V1 O4 Cs2 -10.92(15) . . . 2_556 ?
O3 V1 O4 Cs2 -113.5(2) . . . 2_556 ?
N1 V1 O4 Cs2 -161.22(16) . . . 2_556 ?
O1 Cs3 O4W Cs1A 113.2(13) 1_655 . . 2_757 ?
O9 Cs3 O4W Cs1A -162.0(2) 1_645 . . 2_757 ?
O3W Cs3 O4W Cs1A 9.54(12) . . . 2_757 ?
N9 Cs3 O4W Cs1A 42.8(2) 2_767 . . 2_757 ?
O5W Cs3 O4W Cs1A 98.03(17) . . . 2_757 ?
O12 Cs3 O4W Cs1A -134.00(16) 1_645 . . 2_757 ?
O3W Cs3 O4W Cs1A -42.0(2) 2_757 . . 2_757 ?
V3 Cs3 O4W Cs1A -150.56(18) 1_645 . . 2_757 ?
V1 Cs3 O4W Cs1A 145.33(10) 1_655 . . 2_757 ?
Cs3 Cs3 O4W Cs1A -19.11(14) 2_757 . . 2_757 ?
Cs1C Cs3 O4W Cs1A 136.1(2) 1_655 . . 2_757 ?
O1 Cs3 O4W Cs1C 52.9(14) 1_655 . . 2_757 ?
O9 Cs3 O4W Cs1C 137.8(2) 1_645 . . 2_757 ?
O3W Cs3 O4W Cs1C -50.69(14) . . . 2_757 ?
N9 Cs3 O4W Cs1C -17.42(18) 2_767 . . 2_757 ?
O5W Cs3 O4W Cs1C 37.80(13) . . . 2_757 ?
O12 Cs3 O4W Cs1C 165.77(14) 1_645 . . 2_757 ?
O3W Cs3 O4W Cs1C -102.20(16) 2_757 . . 2_757 ?
V3 Cs3 O4W Cs1C 149.21(16) 1_645 . . 2_757 ?
V1 Cs3 O4W Cs1C 85.1(2) 1_655 . . 2_757 ?
Cs3 Cs3 O4W Cs1C -79.34(13) 2_757 . . 2_757 ?
Cs1C Cs3 O4W Cs1C 75.91(15) 1_655 . . 2_757 ?
O1 Cs3 O4W Cs1C -23.0(14) 1_655 . . 1_655 ?
O9 Cs3 O4W Cs1C 61.91(12) 1_645 . . 1_655 ?
O3W Cs3 O4W Cs1C -126.60(16) . . . 1_655 ?
N9 Cs3 O4W Cs1C -93.33(12) 2_767 . . 1_655 ?
O5W Cs3 O4W Cs1C -38.11(10) . . . 1_655 ?
O12 Cs3 O4W Cs1C 89.86(9) 1_645 . . 1_655 ?
O3W Cs3 O4W Cs1C -178.11(9) 2_757 . . 1_655 ?
V3 Cs3 O4W Cs1C 73.30(7) 1_645 . . 1_655 ?
V1 Cs3 O4W Cs1C 9.2(2) 1_655 . . 1_655 ?
Cs3 Cs3 O4W Cs1C -155.25(8) 2_757 . . 1_655 ?
C15 N3 N4 C17 175.1(4) . . . . ?
V2 N3 N4 C17 2.1(5) . . . . ?
C2 C3 C4 O11 -175.1(4) . . . . ?
C15 C3 C4 O11 4.0(7) . . . . ?
C2 C3 C4 C5 8.2(7) . . . . ?
C15 C3 C4 C5 -172.7(4) . . . . ?
O6 V2 O5 Cs1A 1.3(2) . . . . ?
O7 V2 O5 Cs1A 104.95(16) . . . . ?
O8 V2 O5 Cs1A -101.94(16) . . . . ?
N3 V2 O5 Cs1A -174.85(15) . . . . ?
O6 V2 O5 Cs1B -3.6(7) . . . . ?
O7 V2 O5 Cs1B 100.1(7) . . . . ?
O8 V2 O5 Cs1B -106.8(7) . . . . ?
N3 V2 O5 Cs1B -179.7(7) . . . . ?
O6 V2 O5 Cs1C -62.0(3) . . . . ?
O7 V2 O5 Cs1C 41.7(3) . . . . ?
O8 V2 O5 Cs1C -165.2(2) . . . . ?
N3 V2 O5 Cs1C 121.9(2) . . . . ?
O1 Cs1A O5 V2 95.85(19) 1_655 . . . ?
O2WA Cs1A O5 V2 -58.7(2) . . . . ?
N8 Cs1A O5 V2 -144.4(2) 1_645 . . . ?
O2 Cs1A O5 V2 29.7(2) 1_655 . . . ?
O4W Cs1A O5 V2 153.9(2) 2_757 . . . ?
O3W Cs1A O5 V2 153.17(16) 2_757 . . . ?
O2WB Cs1A O5 V2 -64.3(3) . . . . ?
O6 Cs1A O5 V2 -0.77(13) . . . . ?
V1 Cs1A O5 V2 65.2(2) 1_655 . . . ?
C24 Cs1A O5 V2 53.10(18) 1_655 . . . ?
C28 Cs1A O5 V2 -128.65(18) 1_645 . . . ?
O1 Cs1A O5 Cs1B 126.8(17) 1_655 . . . ?
O2WA Cs1A O5 Cs1B -27.7(16) . . . . ?
N8 Cs1A O5 Cs1B -113.5(17) 1_645 . . . ?
O2 Cs1A O5 Cs1B 60.7(17) 1_655 . . . ?
O4W Cs1A O5 Cs1B -175.2(17) 2_757 . . . ?
O3W Cs1A O5 Cs1B -175.9(17) 2_757 . . . ?
O2WB Cs1A O5 Cs1B -33.3(17) . . . . ?
O6 Cs1A O5 Cs1B 30.2(17) . . . . ?
V1 Cs1A O5 Cs1B 96.2(17) 1_655 . . . ?
C24 Cs1A O5 Cs1B 84.1(17) 1_655 . . . ?
C28 Cs1A O5 Cs1B -97.7(17) 1_645 . . . ?
O1 Cs1A O5 Cs1C -132.38(13) 1_655 . . . ?
O2WA Cs1A O5 Cs1C 73.09(12) . . . . ?
N8 Cs1A O5 Cs1C -12.7(2) 1_645 . . . ?
O2 Cs1A O5 Cs1C 161.47(13) 1_655 . . . ?
O4W Cs1A O5 Cs1C -74.36(13) 2_757 . . . ?
O3W Cs1A O5 Cs1C -75.05(9) 2_757 . . . ?
O2WB Cs1A O5 Cs1C 67.5(2) . . . . ?
O6 Cs1A O5 Cs1C 131.00(12) . . . . ?
V1 Cs1A O5 Cs1C -163.03(11) 1_655 . . . ?
C24 Cs1A O5 Cs1C -175.12(11) 1_655 . . . ?
C28 Cs1A O5 Cs1C 3.13(15) 1_645 . . . ?
O2WA Cs1B O5 V2 -65.7(15) . . . . ?
O2 Cs1B O5 V2 52(3) 1_655 . . . ?
O2WB Cs1B O5 V2 -77(3) . . . . ?
N8 Cs1B O5 V2 -165(2) 1_645 . . . ?
O1 Cs1B O5 V2 109.2(15) 1_655 . . . ?
O6 Cs1B O5 V2 2.2(5) . . . . ?
V1 Cs1B O5 V2 84(2) 1_655 . . . ?
C24 Cs1B O5 V2 60.0(9) 1_655 . . . ?
C28 Cs1B O5 V2 -143.6(19) 1_645 . . . ?
Cs2 Cs1B O5 V2 -0.4(8) . . . . ?
O2WA Cs1B O5 Cs1A 144(2) . . . . ?
O2 Cs1B O5 Cs1A -99(4) 1_655 . . . ?
O2WB Cs1B O5 Cs1A 132(3) . . . . ?
N8 Cs1B O5 Cs1A 44(2) 1_645 . . . ?
O1 Cs1B O5 Cs1A -42(2) 1_655 . . . ?
O6 Cs1B O5 Cs1A -148.6(18) . . . . ?
V1 Cs1B O5 Cs1A -67(3) 1_655 . . . ?
C24 Cs1B O5 Cs1A -90.8(19) 1_655 . . . ?
C28 Cs1B O5 Cs1A 66(2) 1_645 . . . ?
V2 Cs1B O5 Cs1A -150.8(16) . . . . ?
Cs2 Cs1B O5 Cs1A -151(2) . . . . ?
O2WA Cs1B O5 Cs1C 70.5(9) . . . . ?
O2 Cs1B O5 Cs1C -172(4) 1_655 . . . ?
O2WB Cs1B O5 Cs1C 59(2) . . . . ?
N8 Cs1B O5 Cs1C -28.9(16) 1_645 . . . ?
O1 Cs1B O5 Cs1C -115(2) 1_655 . . . ?
O6 Cs1B O5 Cs1C 138.4(11) . . . . ?
V1 Cs1B O5 Cs1C -140(3) 1_655 . . . ?
C24 Cs1B O5 Cs1C -163.9(16) 1_655 . . . ?
C28 Cs1B O5 Cs1C -7.4(13) 1_645 . . . ?
V2 Cs1B O5 Cs1C 136.2(7) . . . . ?
Cs2 Cs1B O5 Cs1C 135.7(14) . . . . ?
O6W Cs1C O5 V2 160.9(2) . . . . ?
O5W Cs1C O5 V2 -70.3(3) 1_455 . . . ?
O7W Cs1C O5 V2 11.9(3) 1_545 . . . ?
O9 Cs1C O5 V2 -60.3(3) 1_545 . . . ?
C28 Cs1C O5 V2 85.8(3) 1_645 . . . ?
O4W Cs1C O5 V2 173.7(3) 2_757 . . . ?
N8 Cs1C O5 V2 94.3(3) 1_645 . . . ?
O4W Cs1C O5 V2 -107.0(3) 1_455 . . . ?
Cs3 Cs1C O5 V2 -58.6(3) 1_455 . . . ?
Cs1C Cs1C O5 V2 -138.9(3) 2_657 . . . ?
O6W Cs1C O5 Cs1A 72.14(13) . . . . ?
O5W Cs1C O5 Cs1A -159.06(15) 1_455 . . . ?
O7W Cs1C O5 Cs1A -76.84(11) 1_545 . . . ?
O9 Cs1C O5 Cs1A -149.02(16) 1_545 . . . ?
C28 Cs1C O5 Cs1A -3.00(14) 1_645 . . . ?
O4W Cs1C O5 Cs1A 84.92(13) 2_757 . . . ?
N8 Cs1C O5 Cs1A 5.54(10) 1_645 . . . ?
O4W Cs1C O5 Cs1A 164.27(12) 1_455 . . . ?
Cs3 Cs1C O5 Cs1A -147.38(8) 1_455 . . . ?
Cs1C Cs1C O5 Cs1A 132.32(9) 2_657 . . . ?
O6W Cs1C O5 Cs1B 82.9(15) . . . . ?
O5W Cs1C O5 Cs1B -148.3(15) 1_455 . . . ?
O7W Cs1C O5 Cs1B -66.1(15) 1_545 . . . ?
O9 Cs1C O5 Cs1B -138.3(15) 1_545 . . . ?
C28 Cs1C O5 Cs1B 7.8(15) 1_645 . . . ?
O4W Cs1C O5 Cs1B 95.7(15) 2_757 . . . ?
N8 Cs1C O5 Cs1B 16.3(15) 1_645 . . . ?
O4W Cs1C O5 Cs1B 175.0(15) 1_455 . . . ?
Cs3 Cs1C O5 Cs1B -136.6(15) 1_455 . . . ?
Cs1C Cs1C O5 Cs1B 143.1(15) 2_657 . . . ?
O1 Cs3 O5W Cs1C -119.37(13) 1_655 . . 1_655 ?
O9 Cs3 O5W Cs1C 12.57(13) 1_645 . . 1_655 ?
O3W Cs3 O5W Cs1C 109.36(15) . . . 1_655 ?
N9 Cs3 O5W Cs1C -173.97(17) 2_767 . . 1_655 ?
O12 Cs3 O5W Cs1C -9.36(18) 1_645 . . 1_655 ?
O3W Cs3 O5W Cs1C 162.90(14) 2_757 . . 1_655 ?
O4W Cs3 O5W Cs1C 59.56(13) . . . 1_655 ?
V3 Cs3 O5W Cs1C 1.49(13) 1_645 . . 1_655 ?
V1 Cs3 O5W Cs1C -104.00(12) 1_655 . . 1_655 ?
Cs3 Cs3 O5W Cs1C 129.45(11) 2_757 . . 1_655 ?
O10 V3 N5 C23 83.5(5) . . . . ?
O9 V3 N5 C23 -104.0(5) . . . . ?
O11 V3 N5 C23 -19.5(4) . . . . ?
O12 V3 N5 C23 -174.6(5) . . . . ?
O10 V3 N5 N6 -100.0(3) . . . . ?
O9 V3 N5 N6 72.5(4) . . . . ?
O11 V3 N5 N6 157.0(3) . . . . ?
O12 V3 N5 N6 1.9(3) . . . . ?
O11 C4 C5 C1 170.3(4) . . . . ?
C3 C4 C5 C1 -13.1(7) . . . . ?
O11 C4 C5 C23 -7.4(7) . . . . ?
C3 C4 C5 C23 169.3(4) . . . . ?
O3 C1 C5 C4 -165.7(4) . . . . ?
C6 C1 C5 C4 7.1(7) . . . . ?
O3 C1 C5 C23 12.0(6) . . . . ?
C6 C1 C5 C23 -175.2(4) . . . . ?
O5 V2 O6 Cs2 38.3(13) . . . . ?
O7 V2 O6 Cs2 -59.4(13) . . . . ?
O8 V2 O6 Cs2 136.5(12) . . . . ?
N3 V2 O6 Cs2 -144.9(12) . . . . ?
O5 V2 O6 Cs1B 3.2(7) . . . . ?
O7 V2 O6 Cs1B -94.5(7) . . . . ?
O8 V2 O6 Cs1B 101.4(7) . . . . ?
N3 V2 O6 Cs1B -180.0(7) . . . . ?
O5 V2 O6 Cs1A -0.99(16) . . . . ?
O7 V2 O6 Cs1A -98.65(12) . . . . ?
O8 V2 O6 Cs1A 97.18(12) . . . . ?
N3 V2 O6 Cs1A 175.85(12) . . . . ?
O2WB Cs2 O6 V2 -107.4(13) 2_656 . . . ?
O1WB Cs2 O6 V2 -170.9(13) . . . . ?
O2 Cs2 O6 V2 18.2(13) 2_556 . . . ?
O4 Cs2 O6 V2 69.3(13) 2_556 . . . ?
O1WA Cs2 O6 V2 170.3(13) 1_665 . . . ?
O2WA Cs2 O6 V2 -85.5(12) 2_656 . . . ?
N8 Cs2 O6 V2 148.1(12) 2_566 . . . ?
O2 Cs2 O6 V2 -65.3(13) 1_655 . . . ?
O2WA Cs2 O6 V2 -5.3(12) . . . . ?
Cs1B Cs2 O6 V2 -36.2(14) . . . . ?
V1 Cs2 O6 V2 44.5(13) 2_556 . . . ?
O2WB Cs2 O6 Cs1B -71.1(7) 2_656 . . . ?
O1WB Cs2 O6 Cs1B -134.7(7) . . . . ?
O2 Cs2 O6 Cs1B 54.4(6) 2_556 . . . ?
O4 Cs2 O6 Cs1B 105.5(6) 2_556 . . . ?
O1WA Cs2 O6 Cs1B -153.5(7) 1_665 . . . ?
O2WA Cs2 O6 Cs1B -49.3(7) 2_656 . . . ?
N8 Cs2 O6 Cs1B -175.7(7) 2_566 . . . ?
O2 Cs2 O6 Cs1B -29.0(6) 1_655 . . . ?
O2WA Cs2 O6 Cs1B 30.9(6) . . . . ?
V1 Cs2 O6 Cs1B 80.7(6) 2_556 . . . ?
O2WB Cs2 O6 Cs1A -67.6(4) 2_656 . . . ?
O1WB Cs2 O6 Cs1A -131.2(2) . . . . ?
O2 Cs2 O6 Cs1A 57.98(11) 2_556 . . . ?
O4 Cs2 O6 Cs1A 109.04(8) 2_556 . . . ?
O1WA Cs2 O6 Cs1A -149.9(2) 1_665 . . . ?
O2WA Cs2 O6 Cs1A -45.71(17) 2_656 . . . ?
N8 Cs2 O6 Cs1A -172.18(17) 2_566 . . . ?
O2 Cs2 O6 Cs1A -25.48(8) 1_655 . . . ?
O2WA Cs2 O6 Cs1A 34.48(7) . . . . ?
Cs1B Cs2 O6 Cs1A 3.6(6) . . . . ?
V1 Cs2 O6 Cs1A 84.28(7) 2_556 . . . ?
O2WA Cs1B O6 V2 127.2(8) . . . . ?
O2 Cs1B O6 V2 -149.6(14) 1_655 . . . ?
O5 Cs1B O6 V2 -2.1(5) . . . . ?
O2WB Cs1B O6 V2 135.8(7) . . . . ?
N8 Cs1B O6 V2 120(8) 1_645 . . . ?
O1 Cs1B O6 V2 -100(2) 1_655 . . . ?
V1 Cs1B O6 V2 -126.2(16) 1_655 . . . ?
C24 Cs1B O6 V2 -102.2(4) 1_655 . . . ?
C28 Cs1B O6 V2 89(5) 1_645 . . . ?
Cs2 Cs1B O6 V2 174.4(2) . . . . ?
O2WA Cs1B O6 Cs2 -47.2(9) . . . . ?
O2 Cs1B O6 Cs2 35.9(14) 1_655 . . . ?
O5 Cs1B O6 Cs2 -176.6(5) . . . . ?
O2WB Cs1B O6 Cs2 -38.6(7) . . . . ?
N8 Cs1B O6 Cs2 -54(8) 1_645 . . . ?
O1 Cs1B O6 Cs2 85(2) 1_655 . . . ?
V1 Cs1B O6 Cs2 59.4(15) 1_655 . . . ?
C24 Cs1B O6 Cs2 83.3(4) 1_655 . . . ?
C28 Cs1B O6 Cs2 -86(5) 1_645 . . . ?
V2 Cs1B O6 Cs2 -174.4(2) . . . . ?
O2WA Cs1B O6 Cs1A 160(2) . . . . ?
O2 Cs1B O6 Cs1A -117(2) 1_655 . . . ?
O5 Cs1B O6 Cs1A 30.3(17) . . . . ?
O2WB Cs1B O6 Cs1A 168(2) . . . . ?
N8 Cs1B O6 Cs1A 153(8) 1_645 . . . ?
O1 Cs1B O6 Cs1A -68(3) 1_655 . . . ?
V1 Cs1B O6 Cs1A -94(2) 1_655 . . . ?
C24 Cs1B O6 Cs1A -69.8(17) 1_655 . . . ?
C28 Cs1B O6 Cs1A 121(5) 1_645 . . . ?
V2 Cs1B O6 Cs1A 32.4(17) . . . . ?
Cs2 Cs1B O6 Cs1A -153.2(18) . . . . ?
O5 Cs1A O6 V2 0.71(12) . . . . ?
O1 Cs1A O6 V2 -113.92(14) 1_655 . . . ?
O2WA Cs1A O6 V2 130.74(15) . . . . ?
N8 Cs1A O6 V2 137.4(2) 1_645 . . . ?
O2 Cs1A O6 V2 -157.52(14) 1_655 . . . ?
O4W Cs1A O6 V2 -18.60(15) 2_757 . . . ?
O3W Cs1A O6 V2 -38.9(2) 2_757 . . . ?
O2WB Cs1A O6 V2 138.3(2) . . . . ?
V1 Cs1A O6 V2 -135.89(12) 1_655 . . . ?
C24 Cs1A O6 V2 -105.05(18) 1_655 . . . ?
C28 Cs1A O6 V2 108.82(19) 1_645 . . . ?
O5 Cs1A O6 Cs2 -173.29(14) . . . . ?
O1 Cs1A O6 Cs2 72.07(11) 1_655 . . . ?
O2WA Cs1A O6 Cs2 -43.27(10) . . . . ?
N8 Cs1A O6 Cs2 -36.6(3) 1_645 . . . ?
O2 Cs1A O6 Cs2 28.48(8) 1_655 . . . ?
O4W Cs1A O6 Cs2 167.40(10) 2_757 . . . ?
O3W Cs1A O6 Cs2 147.12(11) 2_757 . . . ?
O2WB Cs1A O6 Cs2 -35.74(19) . . . . ?
V1 Cs1A O6 Cs2 50.11(7) 1_655 . . . ?
C24 Cs1A O6 Cs2 80.95(13) 1_655 . . . ?
C28 Cs1A O6 Cs2 -65.18(18) 1_645 . . . ?
O5 Cs1A O6 Cs1B -147.2(17) . . . . ?
O1 Cs1A O6 Cs1B 98.2(17) 1_655 . . . ?
O2WA Cs1A O6 Cs1B -17.2(17) . . . . ?
N8 Cs1A O6 Cs1B -10.5(17) 1_645 . . . ?
O2 Cs1A O6 Cs1B 54.6(17) 1_655 . . . ?
O4W Cs1A O6 Cs1B -166.5(17) 2_757 . . . ?
O3W Cs1A O6 Cs1B 173.2(18) 2_757 . . . ?
O2WB Cs1A O6 Cs1B -9.6(17) . . . . ?
V1 Cs1A O6 Cs1B 76.2(17) 1_655 . . . ?
C24 Cs1A O6 Cs1B 107.1(17) 1_655 . . . ?
C28 Cs1A O6 Cs1B -39.1(17) 1_645 . . . ?
C23 N5 N6 C25 176.5(4) . . . . ?
V3 N5 N6 C25 -0.5(5) . . . . ?
O3 C1 C6 C2 176.1(4) . . . . ?
C5 C1 C6 C2 3.5(7) . . . . ?
O3 C1 C6 C7 0.1(7) . . . . ?
C5 C1 C6 C7 -172.5(4) . . . . ?
O7 C2 C6 C1 166.8(4) . . . . ?
C3 C2 C6 C1 -8.4(7) . . . . ?
O7 C2 C6 C7 -17.2(7) . . . . ?
C3 C2 C6 C7 167.7(4) . . . . ?
C3 C2 O7 V2 -44.2(6) . . . . ?
C6 C2 O7 V2 140.7(4) . . . . ?
O6 V2 O7 C2 -79.9(4) . . . . ?
O5 V2 O7 C2 170.6(4) . . . . ?
O8 V2 O7 C2 65.2(5) . . . . ?
N3 V2 O7 C2 37.0(4) . . . . ?
N2 N1 C7 C6 -178.0(4) . . . . ?
V1 N1 C7 C6 7.0(6) . . . . ?
N2 N1 C7 C8 6.9(6) . . . . ?
V1 N1 C7 C8 -168.1(3) . . . . ?
C1 C6 C7 N1 -24.3(7) . . . . ?
C2 C6 C7 N1 159.8(4) . . . . ?
C1 C6 C7 C8 150.7(4) . . . . ?
C2 C6 C7 C8 -25.2(7) . . . . ?
O6 V2 O8 C17 117.2(4) . . . . ?
O5 V2 O8 C17 -133.1(4) . . . . ?
O7 V2 O8 C17 -28.0(5) . . . . ?
N3 V2 O8 C17 0.9(3) . . . . ?
O10 V3 O9 Cs3 97.21(19) . . . 1_465 ?
O11 V3 O9 Cs3 -155.15(17) . . . 1_465 ?
O12 V3 O9 Cs3 -9.79(18) . . . 1_465 ?
N5 V3 O9 Cs3 -75.2(3) . . . 1_465 ?
O10 V3 O9 Cs1C -26.1(2) . . . 1_565 ?
O11 V3 O9 Cs1C 81.6(2) . . . 1_565 ?
O12 V3 O9 Cs1C -133.08(19) . . . 1_565 ?
N5 V3 O9 Cs1C 161.6(2) . . . 1_565 ?
N1 N2 C9 O4 2.9(6) . . . . ?
N1 N2 C9 C10 -176.1(4) . . . . ?
V1 O4 C9 N2 -3.7(6) . . . . ?
Cs2 O4 C9 N2 152.6(3) 2_556 . . . ?
V1 O4 C9 C10 175.3(3) . . . . ?
Cs2 O4 C9 C10 -28.4(6) 2_556 . . . ?
N2 C9 C10 C11 -27.2(7) . . . . ?
O4 C9 C10 C11 153.7(4) . . . . ?
N2 C9 C10 C14 153.7(5) . . . . ?
O4 C9 C10 C14 -25.4(7) . . . . ?
C5 C4 O11 V3 -37.9(7) . . . . ?
C3 C4 O11 V3 145.4(4) . . . . ?
O10 V3 O11 C4 -60.2(4) . . . . ?
O9 V3 O11 C4 -171.3(4) . . . . ?
O12 V3 O11 C4 87.7(5) . . . . ?
N5 V3 O11 C4 43.4(4) . . . . ?
C14 C10 C11 C12 -2.8(7) . . . . ?
C9 C10 C11 C12 178.1(5) . . . . ?
O10 V3 O12 C25 99.3(3) . . . . ?
O9 V3 O12 C25 -150.5(3) . . . . ?
O11 V3 O12 C25 -48.6(5) . . . . ?
N5 V3 O12 C25 -2.9(3) . . . . ?
O10 V3 O12 Cs3 -101.98(15) . . . 1_465 ?
O9 V3 O12 Cs3 8.29(16) . . . 1_465 ?
O11 V3 O12 Cs3 110.1(2) . . . 1_465 ?
N5 V3 O12 Cs3 155.82(16) . . . 1_465 ?
C10 C11 C12 C13 1.3(7) . . . . ?
C14 N7 C13 C12 0.0(8) . . . . ?
C11 C12 C13 N7 0.1(8) . . . . ?
C13 N7 C14 C10 -1.6(8) . . . . ?
C11 C10 C14 N7 3.0(8) . . . . ?
C9 C10 C14 N7 -177.9(5) . . . . ?
N4 N3 C15 C3 173.8(4) . . . . ?
V2 N3 C15 C3 -14.5(7) . . . . ?
N4 N3 C15 C16 -7.8(6) . . . . ?
V2 N3 C15 C16 163.8(3) . . . . ?
C2 C3 C15 N3 17.2(7) . . . . ?
C4 C3 C15 N3 -161.8(4) . . . . ?
C2 C3 C15 C16 -161.1(4) . . . . ?
C4 C3 C15 C16 19.8(7) . . . . ?
V2 O8 C17 N4 0.1(6) . . . . ?
V2 O8 C17 C18 179.0(3) . . . . ?
N3 N4 C17 O8 -1.5(6) . . . . ?
N3 N4 C17 C18 179.6(4) . . . . ?
O8 C17 C18 C22 -166.5(5) . . . . ?
N4 C17 C18 C22 12.5(7) . . . . ?
O8 C17 C18 C19 12.4(7) . . . . ?
N4 C17 C18 C19 -168.6(5) . . . . ?
C22 C18 C19 C20 -2.0(7) . . . . ?
C17 C18 C19 C20 179.1(5) . . . . ?
C18 C19 C20 C21 0.7(8) . . . . ?
C22 N9 C21 C20 -0.9(8) . . . . ?
Cs3 N9 C21 C20 -159.5(4) 2_767 . . . ?
C19 C20 C21 N9 0.8(8) . . . . ?
C21 N9 C22 C18 -0.5(8) . . . . ?
Cs3 N9 C22 C18 155.6(4) 2_767 . . . ?
C19 C18 C22 N9 1.9(8) . . . . ?
C17 C18 C22 N9 -179.2(5) . . . . ?
N6 N5 C23 C5 177.2(4) . . . . ?
V3 N5 C23 C5 -6.3(7) . . . . ?
N6 N5 C23 C24 -7.5(7) . . . . ?
V3 N5 C23 C24 169.0(4) . . . . ?
C4 C5 C23 N5 26.0(7) . . . . ?
C1 C5 C23 N5 -151.6(5) . . . . ?
C4 C5 C23 C24 -149.2(5) . . . . ?
C1 C5 C23 C24 33.1(7) . . . . ?
N5 C23 C24 Cs1A -169.9(8) . . . 1_455 ?
C5 C23 C24 Cs1A 5.3(14) . . . 1_455 ?
N5 C23 C24 Cs1B 167(4) . . . 1_455 ?
C5 C23 C24 Cs1B -18(4) . . . 1_455 ?
N5 N6 C25 O12 -2.2(7) . . . . ?
N5 N6 C25 C26 177.2(4) . . . . ?
V3 O12 C25 N6 4.1(6) . . . . ?
Cs3 O12 C25 N6 -143.7(4) 1_465 . . . ?
V3 O12 C25 C26 -175.3(3) . . . . ?
Cs3 O12 C25 C26 36.9(7) 1_465 . . . ?
N6 C25 C26 C27 -167.7(5) . . . . ?
O12 C25 C26 C27 11.8(7) . . . . ?
N6 C25 C26 C30 9.8(7) . . . . ?
O12 C25 C26 C30 -170.7(5) . . . . ?
C28 N8 C27 C26 2.1(8) . . . . ?
Cs1A N8 C27 C26 152.3(4) 1_465 . . . ?
Cs1B N8 C27 C26 161.0(15) 1_465 . . . ?
Cs2 N8 C27 C26 -109.7(5) 2_566 . . . ?
Cs1C N8 C27 C26 86.7(6) 1_465 . . . ?
C30 C26 C27 N8 -1.5(8) . . . . ?
C25 C26 C27 N8 176.1(5) . . . . ?
C27 N8 C28 C29 0.2(8) . . . . ?
Cs1A N8 C28 C29 -151.5(4) 1_465 . . . ?
Cs1B N8 C28 C29 -161.4(16) 1_465 . . . ?
Cs2 N8 C28 C29 110.5(5) 2_566 . . . ?
Cs1C N8 C28 C29 -128.7(6) 1_465 . . . ?
C27 N8 C28 Cs1C 128.9(4) . . . 1_465 ?
Cs1A N8 C28 Cs1C -22.7(3) 1_465 . . 1_465 ?
Cs1B N8 C28 Cs1C -32.7(15) 1_465 . . 1_465 ?
Cs2 N8 C28 Cs1C -120.71(14) 2_566 . . 1_465 ?
C27 N8 C28 Cs1B 161.6(16) . . . 1_465 ?
Cs1A N8 C28 Cs1B 9.9(15) 1_465 . . 1_465 ?
Cs2 N8 C28 Cs1B -88.1(15) 2_566 . . 1_465 ?
Cs1C N8 C28 Cs1B 32.7(15) 1_465 . . 1_465 ?
C27 N8 C28 Cs1A 151.7(6) . . . 1_465 ?
Cs1B N8 C28 Cs1A -9.9(15) 1_465 . . 1_465 ?
Cs2 N8 C28 Cs1A -98.0(3) 2_566 . . 1_465 ?
Cs1C N8 C28 Cs1A 22.7(3) 1_465 . . 1_465 ?
N8 C28 C29 C30 -3.1(9) . . . . ?
Cs1C C28 C29 C30 -117.7(5) 1_465 . . . ?
Cs1B C28 C29 C30 -56.5(17) 1_465 . . . ?
Cs1A C28 C29 C30 -58.6(11) 1_465 . . . ?
C28 C29 C30 C26 3.7(8) . . . . ?
C27 C26 C30 C29 -1.5(7) . . . . ?
C25 C26 C30 C29 -179.1(5) . . . . ?

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
O1WB H1C N6 0.85 2.28 2.998(10) 141.9 1_655
O1WB H1D N7 0.85 2.13 2.795(8) 135.2 1_665
O2WA H2WA O2 0.85 2.00 2.744(5) 146.3 2_556
O2WA H2WB O7W 0.85 2.06 2.795(5) 144.3 1_545
O3W H3WA O4W 0.85 1.97 2.774(5) 158.2 .
O3W H3WB O6W 0.85 2.07 2.817(5) 147.1 2_757
O4W H4WA O5 0.85 1.99 2.775(5) 152.6 2_757
O4W H4WB O9 0.85 1.96 2.791(5) 166.6 1_645
O5W H5WA O6W 0.85 1.99 2.841(5) 180.0 2_757
O5W H5WB O7 0.85 2.24 2.992(5) 147.0 1_655
O5W H5WB O5 0.85 2.45 3.154(5) 140.1 1_655
O6W H6WA N4 0.85 2.31 3.144(5) 166.2 1_545
O7W H7WA N2 0.85 2.06 2.908(5) 177.0 1_565
O7W H7WB O10 0.85 2.00 2.737(5) 145.1 .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.150
